806 SMILES Strings for Neuronal acetylcholine receptor subunit alpha-3/beta-4

Compound Name
SMILES String
C[N@@]1CCC[C@H]1c2cccnc2
C1C2CNCC1c1cc3nccnc3cc21
Cc1ncc(cc1OCC1CCN1)C#CCCCO
CCCCC#Cc1cnc(C)c(OCC2CCN2)c1
CCCCC#Cc1cnc(C)c(OCC2CCCN2)c1
Cc1ncc(cc1OCC1CCN1)C#CC1CC1
Cc1ncc(cc1OCC1CCN1)C#CCCCCO
Cc1ncc(cc1OCC1CCN1)C#CCCCCF
Cc1ncc(cc1OCC1CCN1)C#CCCCCCl
CCCCCC#Cc1cnc(c(OCC2CCN2)c1)C(F)(F)F
CN1CCC[C@H]1c1cccnc1 |r|
c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3CNC4
OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1 |r|
CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1 |r|
CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1 |r|
CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1 |r|
Cc1ncc(cc1OC[C@@H]1CCN1)C#CC1CC1 |r|
Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCO |r|
Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCCl |r|
CCCCC#Cc1cnc(c(OC[C@@H]2CCN2)c1)C(F)(F)F |r|
O=c1cccc2C3CNCC(C3)Cn12 |THB:4:5:11:9.8.7|
COc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(NCc2ccccc2)cc2[C@@H]3CNCC(C3)Cn12 |r|
Ic1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
Clc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
Brc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
Cc1ccc(cc1)-c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)-c1cccnc1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)-c1ccccn1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)-c1ccncc1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)N1CCOCC1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)N1CCNCC1 |r|
Oc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
Nc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
CNc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
CN(C)c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)C#N |r|
NC(=O)c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)-c1nnn[nH]1 |r|
FC(F)(F)c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
COC(=O)c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
OC(=O)c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=C(Nc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1)c1ccccc1 |r|
CC(=O)Nc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
NCc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(CNCc2ccn(C3CCCNC3)c(=O)c2)cc2C3CNCC(C3)Cn12 |THB:20:21:27:23.25.24|
FC(F)(F)Cc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)C#C |r|
O=c1cc(\C=C\c2ccccc2)cc2[C@@H]3CNCC(C3)Cn12 |r|
CCOC(=O)\C=C\c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
Brc1c(I)cc2[C@@H]3CNCC(C3)Cn2c1=O |r|
FC(F)(F)c1c(Br)cc2[C@@H]3CNCC(C3)Cn2c1=O |r|
Fc1c(F)c(F)c(c(F)c1F)-c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
C=Cc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
CCc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
OC(=O)[C@@H]1CCCN1c1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)C#Cc1ccccc1 |r|
Cc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(cc2[C@@H]3CNCC(C3)Cn12)-n1ccccc1=O |r|
NCC(=O)Nc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
OCc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
O=c1cc(CCc2ccccc2)cc2[C@@H]3CNCC(C3)Cn12 |r|
CN(Cc1cc2C3CNC[C@H](C3)Cn2c(=O)c1)Cc1cc2[C@H]3CNC[C@@H](C3)Cn2c(=O)c1 |r|
CN(C)Cc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
CC(=O)NCc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
CCNC1=CC(=O)N2CC3CNC[C@H](C3)[C@@H]2C1 |r,t:3|
CNCc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1 |r|
FC(F)(F)c1ccc(COCc2cc3[C@@H]4CNCC(C4)Cn3c(=O)c2)cc1 |r|
CNc1cc2[C@@H]3CNCC(C3)Cn2c(=O)c1Br |r|
c6cncc(CC4C(Oc3ccc(c2ccc1[nH]ccc1c2)cn3)C5CCN4CC5)c6
c6cncc(CC4C(Oc3ccc(c2ccc1[nH]ccc1c2)nn3)C5CCN4CC5)c6
c1cncc(CC2C(Oc3cnc(-c4ccc5[nH]ccc5c4)cn3)C3CCN2CC3)c1
c6cncc(CC4C(Oc3ccc(c2ccc1[nH]ccc1c2)nn3)C5CCN4CC5)c6
c6cncc(C[C@@H]4[C@H](Oc3ccc(c2ccc1[nH]ccc1c2)nn3)C5CCN4CC5)c6
c6cncc(C[C@H]4[C@H](Oc3ccc(c2ccc1[nH]ccc1c2)nn3)C5CCN4CC5)c6
Nc6nc5ccc(c4ccc(OC2C1CCN(CC1)C2Cc3cccnc3)nn4)cc5s6
Nc1nc2ccc(-c3ccc(OC4C5CCN(CC5)C4Cc4cccnc4)nn3)cc2s1
c1cncc(CC2C(Oc3ccc(-c4ccc[nH]4)nn3)C3CCN2CC3)c1
Fc1ccc2nc(OC3C4CCN(CC4)C3Cc3cccnc3)ccc2c1
c1cncc(CC2C(Oc3ccc4ccccc4n3)C3CCN2CC3)c1
c1cncc(CC2C(Oc3cc4ccccc4cn3)C3CCN2CC3)c1
c1cncc(CC2C(Oc3ccc(-n4ccnc4)nn3)C3CCN2CC3)c1
CCC(C)[C@H]1CNC(=N)N1CCc1cccnc1 |r|
N=C1NCCN1CCc1cccnc1
CC(C)[C@H]1CNC(=N)N1CCc1cccnc1 |r|
Oc1ccc(C[C@H]2CNC(=N)N2CCc2cccnc2)cc1 |r|
CSCC[C@H]1CNC(=N)N1CCc1cccnc1 |r|
OC[C@H]1CNC(=N)N1CCc1cccnc1 |r|
N=C1NCCN1Cc1ccncc1
N=C1NCCN1CCc1ccccc1
NC1=NCCN1Cc1cccnc1 |t:1|
OC[C@H]1CNC(=N)N1CCc1ccc(Cl)c(Cl)c1 |r|
Fc1cccc(CCN2CCNC2=N)c1
C[C@H]1CNC(=N)N1CCc1cccc(Br)c1 |r|
OC[C@H]1CNC(=N)N1CCc1cccc(Br)c1 |r|
C[C@H]1CNC(=N)N1CCc1ccc(Cl)nc1 |r|
OC[C@H]1CNC(=N)N1CCc1ccc(Cl)nc1 |r|
C[C@H]1CNC(=N)N1CCc1cccnc1 |r|
N=C1NC[C@H](Cc2ccccc2)N1CCc1cccnc1 |r|
CC(C)C[C@H]1CNC(=N)N1CCc1cccnc1 |r|
NC(=N)NCCC[C@H]1CNC(=N)N1CCc1cccnc1 |r|
Clc1ccc(CCN2CCNC2=N)cc1Cl
C[C@H]1CNC(=N)N1Cc1cccnc1 |r|
Brc1cccc(CCN2CCNC2=N)c1
Clc1ccc(CCN2CCNC2=N)cn1
CN1CCC[C@H]1[C@H]1COc2ccccc2O1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2ccncc2O1 |r|
CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
[H][C@]1(CCCN1C)[C@@]1([H])COc2ccncc2O1 |r|
COc1ccc(O)cc1OC[C@@H]1CCCN1C |r|
CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2ncccc2O1 |r|
[H][C@]1(CCCN1C)[C@@H](C)Oc1cccc(O)c1 |r|
COc1ccc2C[N+](C)(C)CCc2c1
C1CC2N(C1)CCc1ccccc21
COc1cc2CCN3CCCC3c2cc1Oc1ccccc1
COc1cc2CC[N+](C)(C)Cc2cc1OCc1ccccc1
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC
COc1cc2CC[N+](C)(C)Cc2cc1O
C[N+]12CCCC1c1ccccc1CC2
COc1ccc2CC[N+]3(C)CCCC3c2c1
[H][C@]12CCC[N+]1(C)CCc1cc(OC)c(OC)cc21
COc1cc2CCN(C)Cc2cc1O
C[N+]1(C)CCc2cc3OCOc3cc2C1
COc1cc2C3CCCN3CCc2cc1Oc1ccccc1
CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1
COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1 |r,t:4,11|
COc1cc2CC[N+](C)(C)Cc2cc1OC
CN1CCc2cc3OCOc3cc2C1
COc1cc2CCN3CCCC3c2cc1OC
C1CC2N(C1)CCc1cc3OCOc3cc21
[H][C@@]12CCCN1CCc1cc3OCOc3cc21 |r|
COc1ccc2CCN3CCCC3c2c1
[H][C@]12CCCN1CCc1cc(OC)c(OC)cc21 |r|
COc1cc2CC[N+](C)(Cc3ccccc3)Cc2cc1OC
COc1cc2CC[N+]3(C)CCCC3c2cc1OC
COc1cc2CC[N+](C)(CC=C)Cc2cc1OC
COc1cc2C[N+](C)(C)CCc2cc1OCc1ccccc1
[H][C@]12CCCN1CCc1cc3OCOc3cc21 |r|
[H][C@@]12CCCN1CCc1cc(OC)c(OC)cc21 |r|
COc1cc2CC[N+]3(C)CCCC3c2cc1Oc1ccccc1
[H][C@@]12CCC[N+]1(C)CCc1cc(OC)c(OC)cc21
CCC[N+]1(C)CCc2cc(OC)c(OC)cc2C1
COc1cc2CCN(C)Cc2cc1OCc1ccccc1
COc1ccc2C3CCC[N+]3(C)CCc2c1
COc1cc2CN(C)CCc2cc1OCc1ccccc1
COc1cc2C3CCC[N+]3(C)CCc2cc1Oc1ccccc1
COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC
COc1ccc2C3CCCN3CCc2c1
C[N+]12CCCC1c1cc3OCOc3cc1CC2
[H][C@@]12CCC[N+]1(C)CCc1cc3OCOc3cc21
COc1ccc2CN(C)CCc2c1
[H][C@]12CCC[N+]1(C)CCc1cc3OCOc3cc21
COc1cc2CCN(C)Cc2cc1OC
c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl
COc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:11:13:19:16|
[O-][N+](=O)c1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:12:14:20:17|
Fc1ccc(Nc2ccc(cn2)N2CC3CC(C2)N3)cc1 |TLB:9:12:18:15|
FC(F)(F)c1ccc(Nc2ccc(cn2)N2CC3CC(C2)N3)cc1 |TLB:12:15:21:18|
C1C2CN(CC1N2)c1cncc(Nc2ccccc2)c1 |TLB:7:3:6:0|
Cc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:10:12:18:15|
Clc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:10:12:18:15|
Fc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:10:12:18:15|
FC(F)(F)c1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:13:15:21:18|
Clc1cccc(Nc2cncc(c2)N2CC3CC(C2)N3)c1 |TLB:11:13:19:16|
COc1ccc(Nc2ccc(cn2)N2CC3CC(C2)N3)cc1 |TLB:10:13:19:16|
[O-][N+](=O)c1ccc(Nc2ccc(cn2)N2CC3CC(C2)N3)cc1 |TLB:11:14:20:17|
Oc1ccc(Nc2ccc(cn2)N2CC3CC(C2)N3)cc1 |TLB:9:12:18:15|
Clc1cccc(Nc2ccc(cn2)N2CC3CC(C2)N3)c1 |TLB:10:13:19:16|
Clc1ccc(Nc2ccc(cn2)N2CC3CC(C2)N3)cc1Cl |TLB:9:12:18:15|
FC(F)(F)c1ccc(Nc2ccc(nn2)N2CC3CC(C2)N3)cc1 |TLB:12:15:21:18|
Oc1ccc(Nc2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:10:12:18:15|
CN1CCC=C(C1)c1cnc(F)c(c1)-c1ccccc1 |c:4|
C1n2c(O[C@]11CN3CCC1CC3)nc1ccccc21 |r,wU:4.3,THB:3:4:7.8:11.10,(19.66,-17.13,;20.86,-16.16,;20.3,-14.73,;18.76,-14.82,;18.37,-16.3,;18.67,-17.77,;17.24,-17.1,;15.62,-17.79,;15.41,-16.34,;16.96,-15.67,;17.03,-13.95,;17.5,-15.11,;21.49,-13.75,;22.78,-14.59,;24.26,-14.18,;25.36,-15.27,;24.97,-16.76,;23.48,-17.16,;22.39,-16.08,)|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)C(CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O |r,t:11|
[H][C@]12COC(=O)C1=CC[C@@]1([H])C(C)(C)CCC[C@]21C |c:7|
[H][C@]12[C@H](O)OC(=O)C1=CC[C@@]1([H])C(C)(C)CCC[C@]21C |r,c:8|
[H][C@]12C(=O)OCC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C |r,c:7|
CN1CCC[C@H]1c1ccccc1 |r|
[H][C@]12CC[C@]11Oc3nc(Cl)ccc3[C@]1([H])CN2 |r|
[H][C@@]12CC[C@@]11Oc3nc(Cl)ccc3[C@@]1([H])CN2 |r|
Clc1ccc2C3CNC4CCC34Oc2n1
Clc1cc2CCC3C4CCC(N4)C3c2cn1 |TLB:5:6:11:9.8,THB:13:12:11:9.8|
Clc1cc2CCC3(CC4CCC3N4)c2cn1 |THB:5:6:12:10.9|
Clc1ccc2C3C4CCC(N4)C3CCc2n1 |TLB:12:11:10:7.8,THB:4:5:10:7.8|
Clc1ccc2c(CCC22CC3CCC2N3)n1 |THB:7:8:14:12.11|
CN1CCCC1c1ccc(CCc2ccccc2)nc1
CN1CCC[C@H]1c1cc(C)no1 |r|
Clc1ccc(cn1)[C@@H]1C[C@H]2CC[C@@H]1N2 |THB:4:7:13:11.10|
C1CC2NC1CC2c1cccnc1 |THB:7:6:3:1.0|
CC(=O)OCC[N+](C)(C)C
CN1CCCC1COc1cccnc1
C(Oc1cccnc1)C1CCN1
Cc1cc(ccc1F)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:10:15:21:19.18|
Fc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:17.18:20|
Fc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16|
Cc1ccc(cc1)-c1cc(cnc1Cl)C1CC2CCC1N2 |TLB:9:14:20:18.17|
Clc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16|
Cc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:20:18.17|
COc1ccc(cc1)-c1cc(cnc1Cl)C1CC2CCC1N2 |TLB:10:15:21:19.18|
Fc1ncc(cc1-c1ccc(Cl)cc1)C1CC2CCC1N2 |TLB:4:14:17.18:20|
Fc1ncc(cc1-c1ccc(Cl)c(Cl)c1)C1CC2CCC1N2 |TLB:4:15:21:19.18|
Cc1cccc(c1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:20:18.17|
CN1C2CCC1C(C2)c1cnc(Cl)c(c1)-c1ccccc1 |TLB:0:1:6.7:4.3,THB:8:6:1:4.3|
Fc1ncc(cc1-c1ccc(cc1)C#N)C1CC2CCC1N2 |TLB:4:15:21:19.18|
O=c1ccccn1CC1CCCNC1
C=Cc1ccc2C3CNCC(C3)Cn2c1=O
O=c1ccccn1CC1CCNCC1
C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
Cc1ccc(s1)-c1ccc2C3CNCC(C3)Cn2c1=O
O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
Cc1cc2C3CNCC(C3)Cn2c(=O)c1
O=c1ccccn1CC1CCN(Cc2ccccc2)CC1
CN1CCCC(Cn2ccccc2=O)C1
CCCCc1ccc(cc1)-c1ccc2C3CNCC(C3)Cn2c1=O
COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n12
CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n12
OCc1cc2C3CNCC(C3)Cn2c(=O)c1
Fc1ccc(cc1)-c1ccc2C3CNCC(C3)Cn2c1=O
[H][C@]12CCN(C(=O)OC)[C@@]1([H])c1c(Cl)nc(Cl)cc1[C@@H](C2)Sc1ccccc1 |r|
[H][C@]12CCN(C(=O)OC)[C@@]1([H])c1c(Cl)nc(Cl)cc1[C@@H](C2)S(=O)(=O)c1ccccc1 |r|
[H][C@]12CCCN(C(=O)OC)[C@@]1([H])c1c(Cl)nc(Cl)cc1[C@@H](C2)Sc1ccccc1 |r|
[H][C@]12CCN(C(=O)OC)[C@@]1([H])c1c(Cl)nccc1CC2 |r|
[H][C@]12CCCN[C@@]1([H])c1cnccc1CC2 |r|
[H][C@]12CCN(C(=O)OC)[C@@]1([H])c1c(Cl)nc(Cl)cc1C=C2 |r,c:21|
[H][C@]12CCCN(C(=O)OC)[C@@]1([H])c1c(Cl)nc(Cl)cc1C=C2 |r,c:22|
[H][C@]12CCN[C@@]1([H])c1c(Cl)nc(Cl)cc1[C@@H](C2)Sc1ccccc1 |r|
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(c3)-c3cccnc3)C(=O)O[C@]12C)OC |r|
[#6](\[#6]=[#6](\c1ccccc1)-c1ccccc1)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1
C(c1ccccc1)[N+]12CCC(CC1)C(C2)C(c1ccccc1)c1ccccc1
C1CN2CCC1\C(C2)=C\c1cccnc1 |(25.06,-6.85,;25.06,-8.39,;26.39,-9.15,;27.1,-7.8,;25.61,-7.4,;26.39,-6.07,;27.72,-6.85,;27.72,-8.39,;29.06,-6.08,;30.39,-6.85,;31.72,-6.09,;33.06,-6.85,;33.07,-8.4,;31.73,-9.17,;30.39,-8.4,)|
C1CN2CCC1\C(C2)=C\c1ccccc1 |(-9.93,3.02,;-9.93,1.47,;-8.6,.7,;-7.85,2.03,;-9.33,2.44,;-8.6,3.79,;-7.26,3.02,;-7.26,1.47,;-5.93,3.79,;-4.59,3.01,;-4.6,1.48,;-3.27,.71,;-1.94,1.47,;-1.94,3.02,;-3.27,3.78,)|
C1C[N+]2(CCN1CC2)C(c1ccccc1)c1ccccc1
C1CN2CCC1C(C2)C(c1ccccc1)c1ccccc1 |(6.28,-10.59,;6.27,-12.14,;7.6,-12.91,;6.82,-11.57,;6.89,-10.57,;7.61,-9.83,;8.94,-10.6,;8.95,-12.14,;10.27,-9.83,;10.27,-8.29,;8.94,-7.52,;8.94,-5.97,;10.27,-5.2,;11.61,-5.97,;11.61,-7.52,;11.61,-10.6,;11.6,-12.14,;12.93,-12.91,;14.27,-12.14,;14.26,-10.59,;12.93,-9.82,)|
N#CC(C1CN2CCC1CC2)c1ccccc1 |(10.94,-23.59,;9.6,-22.82,;8.27,-22.05,;6.93,-22.82,;6.94,-24.36,;5.6,-25.13,;4.26,-24.35,;4.27,-22.81,;5.6,-22.05,;4.88,-22.79,;4.81,-23.78,;8.27,-20.51,;6.93,-19.74,;6.93,-18.19,;8.26,-17.42,;9.6,-18.19,;9.6,-19.74,)|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CC1=NCCN1 |r,t:26,THB:21:20:16:10.3.2|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2 |r|
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4c3cc(cc4)OC
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CCC1OCCO1 |r,THB:21:20:16:10.3.2|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CC(N)=O |r,THB:21:20:16:10.3.2|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CC#N |r,THB:21:20:16:10.3.2|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CC(=O)CC |r,THB:21:20:16:10.3.2|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CCCC#N |r,THB:21:20:16:10.3.2|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CCC(C)=O |r,THB:21:20:16:10.3.2|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CC1OCCO1 |r,THB:21:20:16:10.3.2|
[H][C@]12Cc3ccc(OC)cc3[C@@]3(CCCC[C@]13[H])CCN2CCC#N |r,THB:21:20:16:10.3.2|
[H][C@]12CCN(C)[C@@]1([H])C[C@H](CC2)OCC |r|
[H][C@]12C[C@H](CC=C1CCN2C)OCc1ccccc1 |r,c:5|
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
[H][C@]12C[C@@H](OC)C=CC1=CCN2C |r,c:6,9|
[H][C@]12CCN(C)[C@@]1([H])C[C@H](CC2)OCCOC |r|
[H][C@]12CCN[C@@]1([H])C[C@@H](O)CC2 |r|
[H][C@]12C[C@H](CC=C1CCN2C)OCC |r,c:5|
[H][C@]12CCN(C)[C@@]1([H])C[C@@H](O)CC2 |r|
[H][C@]12C[C@H](CC=C1CCN2C)OCCOC |r,c:5|
[H][C@]12C[C@@H](O)CC=C1CCN2 |r,c:6|
[H][C@]12CCN(C)[C@@]1([H])C[C@H](CC2)OC |r|
[H][C@]12CCN(C)[C@@]1([H])C[C@H](CC2)OCc1ccccc1 |r|
[H][C@]12C[C@H](CC=C1CCN2C)OC |r,c:5|
[H][C@]12C[C@@H](O)CC=C1CCN2C |r,c:6|
[H][C@]12C[C@H](CC=C1CCN2)OC |r,c:5|
CN(C)C1CCN(C1)C(=O)N(C)C
CN(C)C(=O)OC[C@H]1C[C@H]1N |r|
CNC(=O)OC[C@H]1C[C@@H]1N(C)C
CCNC(=S)N1CCN(C)CC1
CN(C)C(=O)N1CCCN(C)CC1
CCNC(=O)N1CCN(C)CC1
CN(C)[C@@H]1C[C@@H]1COC(=O)N(C)C
CNC(=O)OC[C@H]1C[C@H]1N(C)C
CCNC(=O)N1CCC(C1)N(C)C
CN(C)C(=O)N1CCN(C)CC1
CNC(=O)OCCC(C)N(C)C
CNC(=S)N1CCC(C1)N(C)C
CCNC(=S)N1CCC(C1)N(C)C
C[C@H](CCOC(=O)N(C)C)N(C)C
CN(C)[C@H]1C[C@@H]1COC(=O)N(C)C
CN(C)C(=O)N1CCCNCC1
CN(C)C(=O)C1CCNCC1
CNC(=S)N1CCN(C)CC1
[H][C@@]12CC=C(C)[C@@]([H])(C1)[C@]([H])(NC2(C)C)c1ccnc2ccccc12 |r,t:3|
[H][C@@]12CC[C@@]3(C)c4[nH]c5ccccc5c4C[C@@]([H])(NC1(C)C)[C@@]3([H])C2 |r|
[H][C@]12C[C@]34Nc5ccccc5[C@]3([H])N1C(C)(C)[C@]1([H])C[C@@]2([H])[C@]4(C)CC1=O |r,TLB:10:11:2:20.22,23:22:2:11.13,THB:24:22:2:11.13,14:13:2:20.22,19:20:2:11.13|
NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCC1 |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)\C=C\c1ccccc1 |r|
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCCNCCCN
CCCC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCNCCCCNCCCN |r|
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@@H]1C[C@H]1CNCCCN |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CC1 |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCC1 |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1 |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CC1CC2CCC1C2 |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12 |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(cc1)-c1ccccc1 |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1 |r|
NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1 |r|
CCCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCCCNCCCCNCCCN
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCC1 |r|
NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCCC1 |r|
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@H]1C[C@H]1CNCCCN |r|
O=C(Nc1ccc2OCOc2c1)c1cncc(c1)N1CC2CC(C1)N2 |TLB:16:18:24:21|
O=C(N1CCc2ccccc2C1)c1cncc(c1)N1CC2CC(C1)N2 |TLB:16:18:24:21|
O=C(NCc1ccccc1)c1cncc(c1)N1CC2CC(C1)N2 |TLB:14:16:22:19|
CCc1cccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)c1 |TLB:14:16:22:19|
COc1cccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)c1 |TLB:14:16:22:19|
Clc1cccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)c1 |TLB:13:15:21:18|
Clc1ccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:12:14:20:17|
Fc1cccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)c1 |TLB:13:15:21:18|
Fc1ccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:12:14:20:17|
Fc1ccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)c(F)c1 |TLB:12:14:20:17|
O=C(N1CCCc2ccccc12)c1cncc(c1)N1CC2CC(C1)N2 |TLB:16:18:24:21|
Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10|
O=C(Nc1ccccc1)c1cncc(c1)N1CC2CC(C1)N2 |TLB:13:15:21:18|
COc1cc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)cc(OC)c1 |TLB:12:14:20:17|
Fc1ccccc1NC(=O)c1cncc(c1)N1CC2CC(C1)N2 |TLB:14:16:22:19|
Ic1ccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)cc1 |TLB:12:14:20:17|
COc1ccc(NC(=O)c2cncc(c2)N2CC3CC(C2)N3)cc1OC |TLB:13:15:21:18|
CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
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Oc1ccc(cc1)-c1cn(nn1)[C@@H]1CN2CCC1CC2 |r,wD:12.13,THB:9:12:15.16:19.18,(23.93,-41.63,;22.38,-41.63,;21.61,-42.96,;20.07,-42.95,;19.31,-41.61,;20.07,-40.28,;21.61,-40.28,;17.76,-41.61,;16.72,-42.74,;15.32,-42.09,;15.5,-40.56,;17.01,-40.26,;13.97,-42.84,;13.77,-44.23,;12.24,-43.57,;10.87,-44.2,;11.15,-42.81,;12.5,-42.2,;12.43,-40.56,;11.98,-41.67,)|
CN1C2CCCC1CC(C2)Nc1ccccc1Br |TLB:0:1:7.9.8:3.5.4,10:8:1:3.5.4|
Oc1ccc(cc1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:12.13,THB:9:12:15.16:19.18,(23.93,-41.63,;22.38,-41.63,;21.61,-42.96,;20.07,-42.95,;19.31,-41.61,;20.07,-40.28,;21.61,-40.28,;17.76,-41.61,;16.72,-42.74,;15.32,-42.09,;15.5,-40.56,;17.01,-40.26,;13.97,-42.84,;13.77,-44.23,;12.24,-43.57,;10.87,-44.2,;11.15,-42.81,;12.5,-42.2,;12.43,-40.56,;11.98,-41.67,)|
FCCCOc1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:16.17,THB:13:16:19.20:23.22,(34.64,-36.96,;33.86,-38.29,;32.32,-38.28,;31.55,-39.61,;30.01,-39.6,;29.24,-38.26,;30.02,-36.93,;29.25,-35.59,;27.71,-35.59,;26.94,-36.92,;27.7,-38.26,;25.4,-36.91,;24.36,-38.04,;22.96,-37.4,;23.14,-35.87,;24.65,-35.57,;21.61,-38.14,;21.41,-39.53,;19.88,-38.87,;18.51,-39.5,;18.8,-38.11,;20.14,-37.5,;20.08,-35.87,;19.62,-36.98,)|
Oc1ccc(cc1)-c1cn(nn1)C1CN2CCC1CC2 |THB:9:12:15.16:19.18,(23.93,-41.63,;22.38,-41.63,;21.61,-42.96,;20.07,-42.95,;19.31,-41.61,;20.07,-40.28,;21.61,-40.28,;17.76,-41.61,;16.72,-42.74,;15.32,-42.09,;15.5,-40.56,;17.01,-40.26,;13.97,-42.84,;13.77,-44.23,;12.24,-43.57,;10.87,-44.2,;11.15,-42.81,;12.5,-42.2,;12.43,-40.56,;11.98,-41.67,)|
Fc1ccc(COc2cccc(c2)-c2cn(nn2)[C@H]2CN3CCC2CC3)cc1 |r,wU:18.19,THB:15:18:21.22:25.24,(33.44,-52.15,;32.67,-50.81,;31.13,-50.8,;30.37,-49.46,;31.15,-48.14,;30.39,-46.8,;28.84,-46.79,;28.08,-45.45,;28.86,-44.12,;28.08,-42.78,;26.55,-42.78,;25.78,-44.11,;26.54,-45.44,;24.24,-44.1,;23.19,-45.23,;21.79,-44.58,;21.98,-43.05,;23.49,-42.76,;20.45,-45.33,;20.25,-46.72,;18.71,-46.06,;17.34,-46.69,;17.63,-45.3,;18.97,-44.69,;18.91,-43.05,;18.45,-44.16,;32.68,-48.14,;33.45,-49.47,)|
Fc1ccc(COc2cccc(c2)-c2cn(nn2)C2CN3CCC2CC3)cc1 |THB:15:18:21.22:25.24,(15.78,-52.49,;15.01,-51.15,;13.47,-51.14,;12.71,-49.81,;13.49,-48.48,;12.72,-47.14,;11.18,-47.14,;10.42,-45.8,;11.2,-44.46,;10.42,-43.12,;8.89,-43.12,;8.12,-44.45,;8.88,-45.79,;6.58,-44.45,;5.53,-45.58,;4.13,-44.93,;4.31,-43.4,;5.83,-43.1,;2.79,-45.68,;2.58,-47.07,;1.05,-46.41,;-.33,-47.04,;-.04,-45.64,;1.31,-45.04,;1.25,-43.4,;.79,-44.51,;15.02,-48.48,;15.79,-49.81,)|
C(Oc1cccc(c1)-c1cn(nn1)[C@@H]1CN2CCC1CC2)c1ccccc1 |r,wD:13.14,THB:10:13:16.17:20.19,(46.95,-46.38,;45.41,-46.38,;44.64,-45.04,;45.42,-43.71,;44.65,-42.37,;43.11,-42.36,;42.34,-43.7,;43.1,-45.03,;40.8,-43.69,;39.75,-44.82,;38.36,-44.17,;38.54,-42.64,;40.05,-42.34,;37.01,-44.92,;36.81,-46.31,;35.28,-45.65,;33.91,-46.28,;34.19,-44.89,;35.54,-44.28,;35.47,-42.64,;35.02,-43.75,;47.71,-47.72,;46.93,-49.05,;47.69,-50.39,;49.24,-50.4,;50.01,-49.05,;49.25,-47.72,)|
C(Oc1cccc(c1)-c1cn(nn1)C1CN2CCC1CC2)c1ccccc1 |THB:10:13:16.17:20.19,(13.19,-47.14,;11.65,-47.14,;10.89,-45.8,;11.66,-44.46,;10.89,-43.12,;9.35,-43.12,;8.59,-44.45,;9.35,-45.79,;7.04,-44.45,;6,-45.58,;4.6,-44.93,;4.78,-43.4,;6.29,-43.1,;3.25,-45.68,;3.05,-47.07,;1.52,-46.41,;.15,-47.04,;.43,-45.64,;1.78,-45.04,;1.71,-43.4,;1.26,-44.51,;13.95,-48.48,;13.17,-49.81,;13.94,-51.14,;15.48,-51.15,;16.26,-49.81,;15.49,-48.48,)|
FCCOc1cccc(c1)-c1cn(nn1)C1CN2CCC1CC2 |THB:12:15:18.19:22.21,(16.33,-30.62,;14.79,-30.61,;14.02,-31.94,;12.48,-31.93,;11.71,-30.6,;12.49,-29.27,;11.72,-27.92,;10.18,-27.92,;9.41,-29.25,;10.17,-30.59,;7.87,-29.25,;6.83,-30.38,;5.43,-29.73,;5.61,-28.2,;7.12,-27.9,;4.08,-30.48,;3.88,-31.86,;2.35,-31.21,;.98,-31.84,;1.26,-30.44,;2.61,-29.84,;2.55,-28.2,;2.09,-29.31,)|
Fc1cccc(c1)-c1cn(nn1)[C@@H]1CN2CCC1CC2 |r,wD:12.13,THB:9:12:15.16:19.18,(44.38,-22.41,;43.62,-21.07,;44.4,-19.74,;43.62,-18.4,;42.09,-18.4,;41.32,-19.73,;42.08,-21.06,;39.78,-19.72,;38.73,-20.85,;37.33,-20.2,;37.51,-18.67,;39.02,-18.37,;35.98,-20.95,;35.78,-22.34,;34.25,-21.68,;32.88,-22.31,;33.16,-20.92,;34.51,-20.31,;34.44,-18.67,;33.99,-19.78,)|
Fc1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wD:12.13,(-.45,5.37,;-1.11,4.33,;-2.65,4.39,;-3.47,3.08,;-2.75,1.72,;-1.2,1.67,;-.39,2.97,;-.59,.25,;.92,-.08,;1.05,-1.6,;-.35,-2.23,;-1.37,-1.07,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,)|
Fc1ccc(cc1)-c1cn(nn1)C1CN2CCC1CC2 |THB:9:12:15.16:19.18,(14.66,-13.26,;13.12,-13.25,;12.34,-14.58,;10.8,-14.58,;10.04,-13.24,;10.81,-11.91,;12.35,-11.91,;8.5,-13.23,;7.45,-14.36,;6.05,-13.72,;6.24,-12.19,;7.75,-11.89,;4.71,-14.46,;4.51,-15.85,;2.97,-15.19,;1.6,-15.82,;1.89,-14.43,;3.23,-13.82,;3.17,-12.19,;2.72,-13.3,)|
[H][C@@]12C[C@@]([H])(CNC1)c1cc(ccc21)C(F)(F)F |r|
Fc1ccc(COc2cccc(c2)-c2cn(nn2)[C@@H]2CN3CCC2CC3)cc1 |r,wD:18.19,THB:15:18:21.22:25.24,(49.35,-52.09,;48.58,-50.75,;47.04,-50.75,;46.28,-49.41,;47.06,-48.08,;46.29,-46.74,;44.75,-46.74,;43.99,-45.4,;44.77,-44.06,;43.99,-42.72,;42.46,-42.72,;41.69,-44.05,;42.45,-45.39,;40.15,-44.05,;39.1,-45.18,;37.7,-44.53,;37.89,-43,;39.4,-42.7,;36.36,-45.28,;36.15,-46.67,;34.62,-46.01,;33.25,-46.64,;33.54,-45.24,;34.88,-44.64,;34.82,-43,;34.36,-44.11,;48.59,-48.08,;49.36,-49.41,)|
C(Oc1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2)c1ccccc1 |r,wU:13.14,THB:10:13:16.17:20.19,(30.56,-47.26,;29.02,-47.25,;28.26,-45.91,;29.03,-44.58,;28.26,-43.24,;26.72,-43.24,;25.96,-44.57,;26.72,-45.91,;24.42,-44.56,;23.37,-45.69,;21.97,-45.05,;22.15,-43.52,;23.66,-43.22,;20.62,-45.79,;20.42,-47.18,;18.89,-46.52,;17.52,-47.15,;17.8,-45.76,;19.15,-45.15,;19.09,-43.52,;18.63,-44.63,;31.33,-48.6,;30.54,-49.92,;31.31,-51.26,;32.85,-51.27,;33.63,-49.93,;32.86,-48.6,)|
FCCOc1cccc(c1)-c1cn(nn1)[C@@H]1CN2CCC1CC2 |r,wD:15.16,THB:12:15:18.19:22.21,(49.8,-30.19,;48.26,-30.18,;47.48,-31.51,;45.94,-31.51,;45.18,-30.17,;45.95,-28.84,;45.18,-27.5,;43.64,-27.5,;42.88,-28.83,;43.64,-30.16,;41.34,-28.82,;40.29,-29.95,;38.89,-29.3,;39.07,-27.77,;40.59,-27.47,;37.55,-30.05,;37.35,-31.44,;35.81,-30.78,;34.44,-31.41,;34.73,-30.02,;36.07,-29.41,;36.01,-27.77,;35.56,-28.88,)|
Fc1cccc(c1)-c1cn(nn1)C1CN2CCC1CC2 |THB:9:12:15.16:19.18,(13.69,-24.34,;12.93,-23,;13.71,-21.67,;12.93,-20.33,;11.4,-20.33,;10.63,-21.66,;11.39,-22.99,;9.09,-21.65,;8.04,-22.78,;6.64,-22.13,;6.82,-20.6,;8.34,-20.3,;5.29,-22.88,;5.09,-24.27,;3.56,-23.61,;2.19,-24.24,;2.47,-22.85,;3.82,-22.24,;3.75,-20.6,;3.3,-21.71,)|
FCCCOc1cccc(c1)-c1cn(nn1)C1CN2CCC1CC2 |THB:13:16:19.20:23.22,(16.91,-37.12,;16.14,-38.45,;14.6,-38.44,;13.82,-39.77,;12.28,-39.76,;11.52,-38.43,;12.29,-37.09,;11.52,-35.75,;9.99,-35.75,;9.22,-37.08,;9.98,-38.42,;7.68,-37.08,;6.63,-38.21,;5.23,-37.56,;5.42,-36.03,;6.93,-35.73,;3.89,-38.31,;3.69,-39.69,;2.15,-39.04,;.79,-39.67,;1.07,-38.27,;2.41,-37.67,;2.35,-36.03,;1.9,-37.14,)|
FCCOc1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:15.16,THB:12:15:18.19:22.21,(32.59,-29.82,;31.05,-29.81,;30.27,-31.14,;28.73,-31.13,;27.97,-29.8,;28.75,-28.46,;27.97,-27.12,;26.44,-27.12,;25.67,-28.45,;26.43,-29.79,;24.13,-28.45,;23.08,-29.58,;21.68,-28.93,;21.87,-27.4,;23.38,-27.1,;20.34,-29.68,;20.14,-31.06,;18.6,-30.4,;17.24,-31.04,;17.52,-29.64,;18.87,-29.04,;18.8,-27.4,;18.35,-28.51,)|
Fc1ccc(cc1)-c1cn(nn1)[C@@H]1CN2CCC1CC2 |r,wU:12.13,(-3.22,5.47,;-2.65,4.39,;-1.11,4.33,;-.39,2.97,;-1.2,1.67,;-2.75,1.72,;-3.47,3.08,;-.59,.25,;.92,-.08,;1.05,-1.6,;-.35,-2.23,;-1.37,-1.07,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,)|
[H][C@]12C[C@@]1([H])N[C@H](COc1cncc(Cl)c1)C2
[H][C@@]12C[C@]1([H])N[C@H](COc1cccnc1)C2
[H][C@@]12C[C@]1([H])N[C@@H](COc1ccc(Cl)nc1)C2
[H][C@]12C[C@@]1([H])N[C@H](COc1ccc(F)nc1)C2
[H][C@]12C[C@@]1([H])N[C@H](COc1ccc(Cl)nc1)C2
[H][C@]12C[C@@]1([H])N[C@H](COc1cccnc1Cl)C2
[H][C@]12C[C@@]1([H])N[C@H](COc1cccnc1)C2
C1CNC2(C1)CCN(C2)c1cccnc1
Cc1ncccc1OC[C@@H]1CCCN1
[H][C@@]12C[C@]1([H])N[C@H](COc1ccc(Cl)nc1)C2
[H][C@]12C[C@@]1([H])N[C@@H](COc1ccc(Cl)nc1)C2
[H][C@@]12C[C@]1([H])[C@@H](COc1cccnc1)NC2
[H][C@@]12C[C@]1([H])[C@@H](COc1cncc(Cl)c1)NC2
[H][C@]12C[C@@]1([H])N[C@H](COc1ccc(Cl)nc1)CC2
[H][C@]12C[C@@]1([H])N[C@H](COc1cccnc1)CC2
C1CNC(C1)c1cccnc1
[H][C@]1(CCCN1C)[C@@]1([H])COc2c(N)cccc2O1 |r|
CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2ccc(N)cc2O1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2c(O1)cccc2-c1ccccc1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2c(O1)cccc2-c1ccccc1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2c(O)cccc2O1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2c(O)cccc2O1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2c(O1)cccc2[N+]([O-])=O |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2c(O1)cccc2[N+]([O-])=O |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2c(N)cccc2O1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2cc(ccc2O1)-c1ccccc1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2cc(ccc2O1)-c1ccccc1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2cc(O)ccc2O1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2cc(O)ccc2O1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2cc(ccc2O1)[N+]([O-])=O |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2cc(ccc2O1)[N+]([O-])=O |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2cc(N)ccc2O1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2cc(N)ccc2O1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2ccc(cc2O1)N(C)C |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2ccc(cc2O1)N(C)C |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2ccc(NC(C)=O)cc2O1 |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2ccc(NC(C)=O)cc2O1 |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2ccc(cc2O1)[N+]([O-])=O |r|
[H][C@]1(CCCN1C)[C@]1([H])COc2ccc(cc2O1)[N+]([O-])=O |r|
[H][C@]1(CCCN1C)[C@@]1([H])COc2ccc(N)cc2O1 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
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CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r|
[H][C@@]12CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC2=O)[C@H](C)O)C(C)C)C(O)=O |r|
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OC1CC2CC(C(C1)N2)c1ccc(Cl)nc1 |TLB:0:1:8:5.4,THB:9:5:8:7.2.1|
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Brc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
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C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r|
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)NCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CC(O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N2)C(C)C |r|
CC(C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)NCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2)C(C)C |r|
CN1CCC[C@H]1COc1cncc(c1)C#CCCCCO
CN1CCC[C@H]1COc1cncc(c1)C#C
CN1CCC[C@H]1COc1cncc(c1)C#CCCCCF
CN1CCC[C@H]1COc1cccnc1
CN1CCC[C@H]1COc1cncc(c1)C#Cc1ccccc1
OCCCCC#Cc1cncc(c1)C1CC2CCC1N2 |THB:11:13:19:17.16|
CCCCC#Cc1cncc(OC[C@@H]2CCCN2C)c1
CN1CCC[C@H]1COc1cncc(c1)C#CCCCCCCCCO
CN1CCC[C@H]1COc1cncc(c1)C#CCO
CN1CCC[C@H]1c1ccc[n+](BC#N)c1
CC[N+](CC)(CC)CCOc1ccc(\C=C\c2ccccc2)cc1
CC[N+](C)(CC)CCOc1ccc(C=Cc2ccccc2)cc1
CC[N+](C)(C)CCOc1ccc(C=Cc2ccccc2)cc1
C[N+](C)(C)CCOc1ccc(\C=C\c2ccccc2)cc1
C[N+](C)(CCOc1ccc(C=Cc2ccccc2)cc1)C1CCCCC1
CC[N+](CC)(CCOc1ccc(C=Cc2ccccc2)cc1)Cc1ccccc1
C(C[N+]12CCC(CC1)CC2)Oc1ccc(C=Cc2ccccc2)cc1
C[N+]1(CCOc2ccc(C=Cc3ccccc3)cc2)CCC1
C[N+]1(CCOc2ccc(C=Cc3ccccc3)cc2)CCCC1
C[N+]1(CCOc2ccc(C=Cc3ccccc3)cc2)CCCCC1
C[N+]1(CCOc2ccc(C=Cc3ccccc3)cc2)CCOCC1
C[N+]1(C)CC(C1)Oc1ccc(C=Cc2ccccc2)cc1
C[N+]1(C)CCC(C1)Oc1ccc(C=Cc2ccccc2)cc1
C[N+]1(C)CC[C@@H](C1)Oc1ccc(C=Cc2ccccc2)cc1
C[N+]1(C)CC[C@H](C1)Oc1ccc(C=Cc2ccccc2)cc1
CC[N+]1(C)CC[C@H](C1)Oc1ccc(C=Cc2ccccc2)cc1
CC[N+]1(CC)CC[C@H](C1)Oc1ccc(C=Cc2ccccc2)cc1
C[N+]1(C)CCCC(C1)Oc1ccc(C=Cc2ccccc2)cc1
C[N+]1(C)CCC(CC1)Oc1ccc(C=Cc2ccccc2)cc1
C[N+]12CCC(CC1)C(C2)Oc1ccc(C=Cc2ccccc2)cc1
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C[N+]1(C)CCC[C@@H]1COc1ccc(C=Cc2ccccc2)cc1
CC[N+](C)(CC)[C@@H]1C[C@H]1Oc1ccc(C=Cc2ccccc2)cc1
CC[N+](C)(CC)[C@H]1C[C@H]1Oc1ccc(C=Cc2ccccc2)cc1
[H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(O)=O |r|
CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(OS(O)(=O)=O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 |r|
[H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(N)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccc(OS(O)(=O)=O)cc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(N)=O |r|
CN1CCCC1c1cc2ccccc2o1
CN1CCCC1c1cc2ccc(O)cc2o1
COc1ccc2cc(oc2c1)C1CCCN1C
CN1CCCC1c1cc2cc(O)ccc2o1
COc1ccc2oc(cc2c1)C1CCCN1C
CN1CCCC1c1coc2ccccc12
[H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CSSC1(C)C)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)Cc1ccc(O)cc1)NC(=O)CN)[C@@H](C)O |r|
O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)-c1cccc2ccccc12 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(cc1)-c1ccccc1 |r|
CC1NC(C)(C)COC1(O)c1cccnc1
CC1NC(C)(C)COC1(O)c1ccccn1
CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)-c1ccc2ccccc2c1 |r|
C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 |r|
C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|
CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1 |r|
C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(C)c1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)cc1 |r|
C[C@H]1[C@@](OCC(N1)(C)C)(c2cccc(c2)Cl)O
COc1ccc(cc1)[C@]1(O)OCC(C)(C)N[C@H]1C |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(C)cc1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1 |r|
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r|
COc1cccc(c1)[C@]1(O)OCC(C)(C)N[C@H]1C |r|
CC1NC(C)(C)COC1(O)c1ccc(Cl)c(Cl)c1
CC1NC(C)(C)COC1(O)c1cc(Cl)cc(Cl)c1
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(F)cc(F)c1 |r|
CC(N1CCC(CC1)N1C(=O)Cc2ccccc12)c1ccc(cc1)C1CCCCC1
CC1CN(Cc2ccccc2)CCC1N1C(=O)Cc2ccccc12
CCC(C)(C)C1CCC(CC1)N1CCC(CC1)C1C(=O)Nc2ccccc12 |(39.59,-9.39,;39.59,-10.93,;38.25,-11.69,;38.24,-13.23,;39.57,-12.46,;36.92,-10.92,;35.58,-11.68,;34.26,-10.91,;34.26,-9.37,;35.59,-8.59,;36.93,-9.37,;32.93,-8.59,;31.6,-9.36,;30.27,-8.59,;30.27,-7.05,;31.6,-6.28,;32.93,-7.05,;28.94,-6.29,;28.76,-4.75,;29.9,-3.72,;27.26,-4.44,;26.5,-5.77,;25,-6.09,;24.53,-7.55,;25.56,-8.69,;27.06,-8.37,;27.53,-6.91,)|
CN1C2CCC1CC(C2)N1C(=O)Cc2ccccc12 |TLB:9:7:1:3.4|
CN1C2CCCC1CC(C2)N1C(=O)Cc2ccccc12 |TLB:10:8:1:3.5.4|
O=C1Cc2ccccc2N1C1CC2CCCC(C1)N2 |THB:9:10:18:13.15.14|
CCOC(=O)N1C2CCCC1C=C(C2)c1cccnc1 |c:12|
CN1C2CCCC1C=C(C2)c1cccnc1 |c:8|
CN1C2CCCC1C=C(C2)c1cnc2ccccc2c1 |c:8|
C(N1CC2CCC1CC(=C2)c1cccnc1)c1ccccc1 |c:9|
C(N1CC2CC1C=C(C2)c1cnc2ccccc2c1)c1ccccc1 |c:7,(-5.87,-18.12,;-4.53,-17.36,;-4.2,-15.8,;-2.81,-15.04,;-2.88,-13.53,;-3.47,-16.6,;-1.98,-16.53,;-.9,-17.3,;-1.29,-15.71,;.43,-18.07,;.43,-19.61,;1.77,-20.38,;3.1,-19.6,;4.43,-20.37,;5.77,-19.6,;5.76,-18.05,;4.42,-17.29,;3.1,-18.06,;1.76,-17.3,;-7.2,-17.34,;-7.18,-15.8,;-8.51,-15.02,;-9.85,-15.78,;-9.86,-17.33,;-8.53,-18.1,)|
O=C1Cc2ccccc2N1C1CC2CC(C1)N(Cc1ccccc1)C2
CN1CC2CC1CC(C2)N1C(=O)Cc2ccccc12
C(CC#Cc1cc(C#CCCC[n+]2cccc(c2)-c2ccccc2)c(cc1C#CCCC[n+]1cccc(c1)-c1ccccc1)C#CCCC[n+]1cccc(c1)-c1ccccc1)C[n+]1cccc(c1)-c1ccccc1
CCN1[C@@H](C)[C@@](O)(OCC1(C)C)c1cccc(Cl)c1 |r|
CCCN1[C@@H](C)[C@@](O)(OCC1(C)C)c1cccc(Cl)c1 |r|
COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
CCCCCCCCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(C2CCCC2)C1=O
Fc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
CCCCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O
O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
CC1(C)CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
CC1C(C)C(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C |r|
CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)|
CCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
CC(C)C1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
CC(=O)Nc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
C=CCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
FC(F)(F)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4 |r|
Clc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCc2ccccc2)C1 |(7.75,1.44,;6.86,.19,;5.32,.18,;4.84,-1.28,;3.38,-1.76,;6.1,-2.18,;7.33,-1.27,;8.82,-.87,;6.1,-3.72,;4.77,-4.49,;4.77,-6.03,;6.1,-6.8,;7.44,-6.03,;7.44,-4.49,;8.77,-3.71,;8.76,-2.17,;10.11,-4.46,;11.44,-3.69,;12.77,-4.46,;14.1,-3.69,;15.43,-4.46,;15.43,-6,;14.1,-6.77,;14.1,-8.29,;12.77,-9.08,;12.77,-10.62,;14.1,-11.37,;14.1,-12.91,;12.77,-13.68,;11.43,-12.91,;11.43,-11.37,;12.77,-6,)|
O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccc(cc1)-c1ccccc1
C[N+]1(C)CCN(CC1)c1ccccc1
C(Oc1cccnc1)[C@@H]1CCN1 |r|
C[N+](C)(C)CCOC(=O)N
C[N+](C)(C)CCO
Ic1cncc(O[C@H]2CCN2)c1
Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O
O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
CN1CCC[C@@H]1c1cncc(c1)C#C |r|
CN1CCCC1c1cncc(c1)C#C
CN1CCC[C@H]1c1cncc(c1)C#C
CNCC\C=C\c1cccnc1
COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)(C13)C(=O)OC |TLB:13:12:22:21.7.6,3:4:20.21:8.7,23:20:8.7:4.5,19:11:22:21.7.6,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5,THB:12:20:8.7:4.5,5:6:22:12.11.10.9|
CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccccc1 |r|
O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
O=C(CCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
O=C(CCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
O=C(CCCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
O=C(CN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
Cc1cccc(NC(=O)c2cc(N)ccc2N2CCCCC2)n1
Fc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2F)CC1
O[C@]1(CC(=O)c2ccco2)C(=O)N(CC=C)c2ccc(Cl)cc12 |r|
OC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1
C1CN2CC1CC21CCN(C1)c1cccnc1 |TLB:10:6:1.0:3,THB:7:6:1.0:3|
C1CC2(CN1c1cccnc1)CC1CCN2CC1
C1CN2CCC1C21CCN(C1)c1cccnc1 |TLB:10:6:0.1:3.4,THB:7:6:0.1:3.4|
Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1 |r|
S=c1cccc2C3CNCC(C3)Cn12 |THB:4:5:11:8.7.9|
Brc1ccc2C3CNCC(C3)Cn2c1=O |TLB:13:12:10:7.6.8,THB:3:4:10:7.6.8|
Clc1ccc2C3CNCC(C3)Cn2c1=O |THB:3:4:10:7.6.8|
Ic1cc(I)c(=O)n2CC3CNCC(C3)c12 |THB:1:15:14:11.12.10|
Clc1cc(Cl)c(=O)n2CC3CNCC(C3)c12 |THB:1:15:14:11.12.10|
Brc1cc(Br)c(=O)n2CC3CNCC(C3)c12 |TLB:5:7:14:11.12.10,THB:1:15:14:11.12.10|
C[N+]1(C)CC2CC(C1)c1cccc(=O)n1C2 |TLB:9:8:5:1.7.3,THB:12:14:5:1.7.3|
Brc1ccc(=O)n2CC3CNCC(C3)c12 |TLB:4:6:13:10.11.9,THB:1:14:13:10.11.9|
Ic1ccc2C3CNCC(C3)Cn2c1=O |THB:3:4:10:7.6.8|
Clc1ccc(=O)n2CC3CNCC(C3)c12 |THB:1:14:13:10.11.9|
COc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Cc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
CN(C)c1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Clc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Cc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
FC(F)(F)c1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Fc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Fc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Fc1ccc(cc1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
C(Oc1cncc(c1)C#Cc1ccccc1)[C@@H]1CCN1 |r|
C(Oc1cncc(c1)-c1ccccc1)[C@@H]1CCN1
CN1CC[C@H]1COc1cncc(c1)C#Cc1ccccc1 |r|
C(Oc1cncc(c1)C#Cc1ccccc1)[C@H]1CCN1 |r|
CCCNCCOc1cncc(c1)C#Cc1ccccc1
C(Oc1cncc(c1)C#Cc1ccccc1)C1CCC1
CN1C[C@@H]2C[C@H](C1)C1CCCC(=O)N1C2 |r,TLB:8:7:4:2.6.1,THB:11:13:4:2.6.1,0:1:4:14.13.7|
O=C1CCCC2[C@H]3CNC[C@H](C3)CN12 |r,TLB:1:13:11:9.7.8,THB:4:5:11:9.7.8|
C[C@@H](O)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 |r|
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r|
[H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CCCNC(N)=N)NC2=O)[C@@H](C)CC)C(N)=O |r,c:60,82,t:58,77,79|
[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(C)C |r,c:21,t:19|
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C |r|
C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:65.68,80.84,1.0,39.39,28.28,wD:10.10,19.18,59.62,76.79,5.94,24.55,(35.13,-22.24,;33.59,-22.21,;32.85,-20.87,;33.65,-19.55,;35.17,-19.58,;32.9,-18.21,;31.36,-18.18,;30.57,-19.5,;15.44,-12.7,;16.79,-10.97,;16.78,-9.44,;15.44,-8.69,;14.12,-9.46,;14.14,-11,;12.78,-8.7,;11.45,-9.48,;18.11,-8.65,;18.1,-7.11,;19.45,-9.41,;19.5,-10.96,;18.18,-11.74,;18.2,-13.29,;23.43,-23.77,;24.75,-24.55,;24.72,-26.1,;26.05,-26.89,;27.39,-26.14,;27.41,-24.59,;28.72,-26.93,;28.7,-28.46,;27.35,-29.21,;27.33,-30.75,;25.99,-31.5,;25.97,-33.04,;27.29,-33.82,;24.63,-33.8,;30.06,-26.18,;31.38,-26.96,;31.36,-28.5,;32.74,-26.19,;33.8,-27.31,;35.29,-26.94,;35.88,-25.53,;37.41,-25.64,;37.78,-27.14,;39.13,-27.86,;39.17,-29.39,;37.86,-30.21,;36.52,-29.47,;36.48,-27.94,;33.54,-24.89,;32.8,-23.55,;31.25,-23.52,;23.39,-26.85,;22.06,-26.06,;23.36,-28.38,;20.95,-11.55,;21.14,-13.08,;22.18,-10.62,;23.6,-11.21,;23.79,-12.74,;25.21,-13.33,;24.82,-10.28,;24.63,-8.75,;26.24,-10.88,;27.46,-9.94,;27.27,-8.41,;28.48,-7.48,;28.29,-5.95,;29.91,-8.07,;28.89,-10.53,;30.11,-9.6,;29.08,-12.06,;27.95,-13.3,;28.78,-14.76,;30.42,-14.43,;30.34,-12.88,;31.67,-12.12,;31.67,-10.57,;32.99,-12.88,;33.75,-14.22,;35.28,-14.25,;36.03,-15.61,;37.56,-15.63,;38.31,-16.97,;39.85,-17,;40.63,-15.69,;40.6,-18.35,;32.95,-15.55,;31.41,-15.52,;33.69,-16.89,)|
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2)C(C)C |r|
CC(C)CCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)CN=C1N |r,c:38|
CCCCCCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)CN=C1N |r,c:39|
CCCCCCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)CN=C1N |r,c:39|
NC1=NC[C@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1 |r,t:1|
NC1=NC[C@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1 |r,t:1|
CC(C)CCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:7.7,wD:14.14,c:40,(29.06,-42.63,;27.52,-42.56,;26.81,-41.19,;26.69,-43.85,;27.4,-45.22,;26.56,-46.52,;27.27,-47.88,;28.74,-48.34,;30.08,-47.59,;31.4,-48.38,;32.75,-47.62,;34.08,-48.4,;35.41,-47.65,;36.89,-48.1,;37.77,-46.84,;39.31,-46.82,;40.06,-45.47,;41.6,-45.46,;42.35,-44.12,;41.57,-42.8,;40.03,-42.82,;39.27,-44.16,;36.85,-45.61,;37.52,-44.22,;36.7,-42.92,;37.42,-41.57,;36.6,-40.27,;35.06,-40.33,;34.35,-41.69,;35.17,-43,;34.24,-39.03,;34.96,-37.67,;32.7,-39.09,;33.46,-37.68,;35.39,-46.11,;34.13,-45.22,;28.75,-49.88,;27.29,-50.38,;26.38,-49.14,;24.84,-49.15,)|
CC(C)CCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:7.7,wD:14.14,c:40,(7.5,-42.6,;5.96,-42.52,;5.25,-41.16,;5.13,-43.82,;5.83,-45.19,;5,-46.49,;5.71,-47.85,;7.18,-48.31,;8.52,-47.56,;9.84,-48.34,;11.19,-47.59,;12.51,-48.37,;13.85,-47.61,;15.33,-48.07,;16.21,-46.81,;17.75,-46.79,;18.5,-45.44,;20.04,-45.43,;20.79,-44.09,;20.01,-42.77,;18.47,-42.78,;17.71,-44.13,;15.29,-45.58,;15.96,-44.19,;15.14,-42.89,;15.86,-41.53,;15.04,-40.24,;13.5,-40.3,;12.79,-41.66,;13.61,-42.97,;12.68,-39,;13.4,-37.63,;11.14,-39.06,;11.9,-37.65,;13.83,-46.08,;12.57,-45.19,;7.19,-49.85,;5.73,-50.35,;4.82,-49.1,;3.28,-49.12,)|
CCCCCCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:8.8,wD:15.15,c:41,(30.24,-25.86,;28.7,-25.79,;27.87,-27.09,;26.34,-27.02,;25.51,-28.32,;26.22,-29.68,;27.76,-29.75,;28.47,-31.12,;29.93,-31.58,;31.27,-30.82,;32.6,-31.61,;33.94,-30.86,;35.27,-31.64,;36.61,-30.88,;38.08,-31.34,;38.97,-30.08,;40.51,-30.05,;41.26,-28.71,;42.8,-28.7,;43.55,-27.36,;42.77,-26.03,;41.22,-26.05,;40.47,-27.4,;38.04,-28.85,;38.72,-27.46,;37.9,-26.16,;38.61,-24.8,;37.8,-23.51,;36.26,-23.57,;35.55,-24.93,;36.37,-26.23,;35.44,-22.27,;36.16,-20.9,;33.9,-22.32,;34.66,-20.92,;36.59,-29.34,;35.33,-28.46,;29.95,-33.12,;28.49,-33.61,;27.57,-32.37,;26.03,-32.39,)|
CCCCCCCN1[C@@H](CCCCN2C[C@@H](Cc3ccccc3)N(CC3CCC(CC3)C(C)(C)C)C2=N)CN=C1N |r,wU:8.8,wD:15.15,c:41,(7.26,-26.74,;5.72,-26.67,;4.89,-27.97,;3.35,-27.9,;2.52,-29.2,;3.23,-30.56,;4.78,-30.63,;5.48,-32,;6.95,-32.46,;8.29,-31.7,;9.62,-32.49,;10.96,-31.74,;12.29,-32.52,;13.63,-31.76,;15.1,-32.22,;15.99,-30.96,;17.53,-30.93,;18.28,-29.59,;19.82,-29.58,;20.57,-28.24,;19.78,-26.91,;18.24,-26.93,;17.48,-28.28,;15.06,-29.73,;15.74,-28.34,;14.91,-27.04,;15.63,-25.68,;14.81,-24.39,;13.28,-24.45,;12.56,-25.81,;13.38,-27.11,;12.46,-23.15,;13.17,-21.78,;10.92,-23.2,;11.67,-21.8,;13.6,-30.22,;12.35,-29.34,;6.97,-34,;5.51,-34.49,;4.59,-33.25,;3.05,-33.27,)|
CC(C)(C)C1CCC(CN2[C@H](CC3CCCCC3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccc(F)c3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(40.12,-4.28,;39.4,-5.64,;37.86,-5.7,;38.62,-4.3,;40.22,-6.95,;41.76,-6.89,;42.57,-8.18,;41.86,-9.54,;42.68,-10.84,;42,-12.23,;42.93,-13.46,;44.47,-13.43,;45.22,-12.09,;46.76,-12.08,;47.51,-10.74,;46.73,-9.41,;45.18,-9.43,;44.42,-10.78,;42.04,-14.72,;40.57,-14.26,;39.23,-15.02,;37.9,-14.24,;36.56,-14.99,;35.23,-14.2,;33.89,-14.96,;33.91,-16.5,;32.45,-16.99,;31.53,-15.75,;29.99,-15.77,;32.43,-14.5,;31.72,-13.13,;30.17,-13.06,;29.4,-11.73,;27.86,-11.74,;27.08,-10.42,;27.84,-9.08,;29.38,-9.07,;30.14,-7.73,;30.16,-10.39,;40.55,-12.72,;39.29,-11.84,;40.33,-9.61,;39.51,-8.31,)|
CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccc(F)c3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(16.49,-4.75,;15.77,-6.11,;14.23,-6.17,;14.99,-4.77,;16.59,-7.42,;18.13,-7.36,;18.95,-8.65,;18.23,-10.01,;19.05,-11.3,;18.38,-12.7,;19.3,-13.92,;20.84,-13.9,;21.59,-12.56,;20.8,-11.24,;21.55,-9.9,;23.09,-9.87,;23.87,-11.19,;23.13,-12.54,;18.42,-15.19,;16.94,-14.73,;15.6,-15.49,;14.28,-14.71,;12.93,-15.46,;11.6,-14.67,;10.27,-15.43,;10.28,-16.97,;8.82,-17.46,;7.9,-16.22,;6.36,-16.24,;8.8,-14.97,;8.09,-13.6,;6.55,-13.53,;5.77,-12.2,;4.23,-12.21,;3.45,-10.88,;4.21,-9.55,;5.75,-9.54,;6.51,-8.2,;6.53,-10.86,;16.92,-13.19,;15.66,-12.31,;16.7,-10.08,;15.88,-8.78,)|
NC1=NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Cl)c(Cl)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
NC1=NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
NC1=NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
NC1=NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Cl)c(Cl)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
NC1=NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
NC1=NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1 |r,t:1|
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
CC(C)(C)C1CCC(CN2[C@H](CC3CCCCC3)CN(CCCC[C@@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wD:24.24,10.10,t:27,(39.51,-3.57,;38.79,-4.93,;37.25,-4.99,;38.01,-3.59,;39.62,-6.23,;41.15,-6.18,;41.97,-7.47,;41.25,-8.83,;42.07,-10.13,;41.4,-11.52,;42.33,-12.75,;43.87,-12.72,;44.66,-14.04,;43.91,-15.38,;44.69,-16.7,;46.23,-16.68,;46.99,-15.34,;46.2,-14.01,;41.44,-14.01,;39.97,-13.55,;38.62,-14.31,;37.3,-13.53,;35.96,-14.29,;34.63,-13.5,;33.29,-14.26,;33.3,-15.8,;31.84,-16.29,;30.92,-15.04,;29.38,-15.06,;31.82,-13.79,;31.11,-12.42,;29.56,-12.35,;28.79,-11.02,;29.55,-9.69,;28.77,-8.36,;27.23,-8.37,;26.46,-9.71,;27.25,-11.03,;39.94,-12.01,;38.68,-11.12,;39.72,-8.9,;38.9,-7.6,)|
CC(C)(C)C1CCC(CN2[C@@H](CC3CCCCC3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,10.10,t:27,(16.24,-4.97,;15.52,-6.33,;13.98,-6.39,;14.74,-4.99,;16.34,-7.64,;17.88,-7.58,;18.69,-8.87,;17.98,-10.23,;18.8,-11.53,;18.13,-12.92,;19.05,-14.15,;20.59,-14.12,;21.38,-15.44,;20.64,-16.78,;21.42,-18.1,;22.96,-18.08,;23.71,-16.74,;22.92,-15.41,;18.16,-15.41,;16.69,-14.95,;15.35,-15.71,;14.02,-14.93,;12.68,-15.69,;11.36,-14.9,;10.02,-15.66,;10.03,-17.2,;8.57,-17.69,;7.65,-16.44,;6.11,-16.46,;8.55,-15.19,;7.84,-13.82,;6.29,-13.75,;5.52,-12.42,;6.27,-11.09,;5.5,-9.76,;3.96,-9.77,;3.19,-11.11,;3.98,-12.43,;16.67,-13.41,;15.41,-12.53,;16.45,-10.3,;15.62,-9,)|
CC(C)(C)C1CCC(CN2[C@H](CC3CCCCC3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(37.57,-37.53,;36.85,-38.89,;35.31,-38.95,;36.07,-37.55,;37.67,-40.19,;39.21,-40.13,;40.02,-41.43,;39.31,-42.78,;40.13,-44.08,;39.45,-45.47,;40.38,-46.7,;41.92,-46.67,;42.71,-47.99,;41.96,-49.34,;42.75,-50.65,;44.29,-50.64,;45.04,-49.29,;44.25,-47.96,;39.49,-47.96,;38.02,-47.51,;36.68,-48.26,;35.35,-47.48,;34.01,-48.24,;32.68,-47.45,;31.34,-48.2,;31.36,-49.74,;29.9,-50.24,;28.98,-49,;27.44,-49.01,;29.88,-47.74,;29.17,-46.38,;27.62,-46.31,;26.85,-44.98,;27.61,-43.64,;26.83,-42.31,;25.29,-42.33,;24.53,-43.66,;25.31,-44.99,;38,-45.97,;36.74,-45.08,;37.78,-42.86,;36.96,-41.55,)|
CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wD:17.16,t:19,(15.58,-38.04,;14.86,-39.4,;13.32,-39.46,;14.08,-38.06,;15.68,-40.71,;17.22,-40.65,;18.03,-41.94,;17.32,-43.3,;18.14,-44.59,;17.47,-45.99,;18.39,-47.21,;17.5,-48.48,;16.03,-48.02,;14.69,-48.78,;13.37,-48,;12.02,-48.75,;10.69,-47.96,;9.36,-48.72,;9.37,-50.26,;7.91,-50.75,;6.99,-49.51,;5.45,-49.53,;7.89,-48.26,;7.18,-46.89,;5.64,-46.82,;4.86,-45.49,;5.62,-44.15,;4.84,-42.83,;3.3,-42.84,;2.54,-44.17,;3.32,-45.5,;16.01,-46.48,;14.75,-45.6,;15.79,-43.37,;14.97,-42.07,)|
CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wD:24.24,10.10,t:27,(35.76,-20.38,;35.05,-21.75,;33.51,-21.81,;34.26,-20.4,;35.87,-23.05,;37.4,-22.99,;38.22,-24.28,;37.5,-25.64,;38.33,-26.94,;37.65,-28.33,;38.57,-29.56,;40.11,-29.53,;40.91,-30.85,;40.15,-32.19,;40.95,-33.51,;42.49,-33.49,;43.23,-32.13,;42.44,-30.82,;37.69,-30.82,;36.22,-30.36,;34.88,-31.12,;33.55,-30.34,;32.2,-31.09,;30.88,-30.31,;29.54,-31.06,;29.56,-32.6,;28.1,-33.1,;27.18,-31.85,;25.64,-31.87,;28.07,-30.6,;27.37,-29.23,;25.82,-29.16,;25.04,-27.83,;25.8,-26.49,;25.02,-25.17,;23.48,-25.18,;22.72,-26.52,;23.51,-27.85,;36.19,-28.82,;34.94,-27.94,;35.97,-25.71,;35.15,-24.41,)|
CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:17.16,t:19,(14.54,-20.86,;13.82,-22.22,;12.28,-22.28,;13.04,-20.88,;14.64,-23.53,;16.18,-23.47,;16.99,-24.76,;16.28,-26.12,;17.1,-27.41,;16.42,-28.81,;17.35,-30.03,;16.46,-31.3,;14.99,-30.84,;13.65,-31.6,;12.32,-30.82,;10.98,-31.57,;9.65,-30.78,;8.31,-31.54,;8.33,-33.08,;6.87,-33.57,;5.95,-32.33,;4.41,-32.35,;6.84,-31.08,;6.14,-29.71,;4.59,-29.64,;3.82,-28.31,;4.58,-26.97,;3.79,-25.65,;2.26,-25.66,;1.49,-26.99,;2.28,-28.32,;14.97,-29.3,;13.71,-28.42,;14.75,-26.19,;13.93,-24.89,)|
CC(C)(C)C1CCC(CN2[C@@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:10.10,24.24,t:27,(41.24,-2.68,;40.53,-4.04,;38.99,-4.1,;39.74,-2.7,;41.35,-5.35,;42.88,-5.29,;43.7,-6.58,;42.98,-7.94,;43.81,-9.23,;43.13,-10.63,;44.06,-11.86,;45.6,-11.83,;46.35,-10.49,;45.56,-9.17,;46.3,-7.83,;47.85,-7.8,;48.63,-9.13,;47.89,-10.47,;43.17,-13.12,;41.7,-12.66,;40.36,-13.42,;39.03,-12.64,;37.69,-13.39,;36.36,-12.6,;35.02,-13.36,;35.04,-14.9,;33.58,-15.39,;32.66,-14.15,;31.12,-14.17,;33.55,-12.9,;32.85,-11.53,;31.3,-11.46,;30.52,-10.13,;31.28,-8.79,;30.5,-7.47,;28.96,-7.48,;28.2,-8.82,;28.99,-10.14,;41.67,-11.12,;40.42,-10.24,;41.45,-8.01,;40.63,-6.71,)|
CC(C)(C)C1CCC(CN2[C@H](Cc3ccccc3)CN(CCCC[C@H]3CN=C(N)N3CCc3cccnc3)C2=N)CC1 |r,wU:24.24,wD:10.10,t:27,(16.16,-3.43,;15.45,-4.79,;13.91,-4.85,;14.66,-3.45,;16.27,-6.09,;17.8,-6.04,;18.62,-7.33,;17.9,-8.69,;18.73,-9.98,;18.05,-11.38,;18.98,-12.6,;20.52,-12.58,;21.27,-11.24,;20.48,-9.92,;21.22,-8.58,;22.77,-8.55,;23.55,-9.87,;22.81,-11.22,;18.09,-13.87,;16.62,-13.41,;15.28,-14.17,;13.95,-13.38,;12.6,-14.14,;11.28,-13.35,;9.94,-14.11,;9.96,-15.65,;8.5,-16.14,;7.58,-14.9,;6.04,-14.91,;8.47,-13.65,;7.77,-12.28,;6.22,-12.21,;5.44,-10.88,;6.2,-9.54,;5.42,-8.22,;3.88,-8.23,;3.12,-9.56,;3.9,-10.89,;16.59,-11.87,;15.34,-10.98,;16.37,-8.76,;15.55,-7.45,)|
CC(C)CCCN1[C@@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)CN=C1N |r,c:38|
[O-][N+](=O)c1cccc(c1)-c1cc(cnc1F)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
Fc1ncc(cc1-c1cccnc1)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:4:13:16.17:19|
Fc1ncc(cc1-c1ccnc(Cl)c1)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:4:14:17.18:20|
Fc1ncc(cc1-c1ccncc1)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:4:13:16.17:19|
[O-][N+](=O)c1ccc(cc1)-c1cc(cnc1F)[C@H]1C[C@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22|
Clc1ccc(cn1)C1CC2CCC1N2CCCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:14:13:7.8:11.10,24:22:17:20.19,THB:4:7:13:11.10|
Clc1ccc(cn1)C1CC2CCC1N2CCCCCCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:14:13:7.8:11.10,27:25:20:23.22,THB:19:20:25.26:23.22,4:7:13:11.10|
Clc1ccc(cn1)C1CC2CCC1N2CCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:23:21:16:19.18,14:13:7.8:11.10,THB:4:7:13:11.10,15:16:21.22:19.18|
Clc1ccc(cn1)C1CC2CCC1N2CCCCCCCCCCN1C2CCC1C(C2)c1ccc(Cl)nc1 |TLB:14:13:7.8:11.10,31:29:24:27.26,THB:23:24:29.30:27.26,4:7:13:11.10|
[H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(C)C)C(O)=O)[C@H](C)O |r|
[H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(C)C)[C@@H](C)CC)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(C)C)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](C)NC2=O)[C@@H](C)CC)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)CN)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC2=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N1)[C@@H](C)O |r|
[H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)C(O)=O |r|
[H][C@@]12CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CN)C(=O)N1)NC(=O)[C@H](CC)NC2=O)[C@H](C)CC)C(O)=O |r|
Fc1cccc2-c3ccc(cc3S(=O)(=O)c12)N1CCN2CCC1CC2 |(1.16,-6.38,;2.07,-7.63,;1.43,-9.05,;2.34,-10.28,;3.87,-10.12,;4.51,-8.71,;5.96,-8.23,;7.3,-9.01,;8.63,-8.24,;8.64,-6.69,;7.3,-5.92,;5.97,-6.69,;4.51,-6.22,;4.82,-4.71,;3.36,-5.19,;3.6,-7.47,;9.98,-5.92,;11.17,-6.88,;12.67,-6.54,;13.34,-5.16,;12.67,-3.76,;11.18,-3.42,;9.98,-4.37,;11.27,-4.4,;11.9,-5.97,)|
Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2 |(29.18,-11.93,;29.8,-10.52,;28.89,-9.28,;29.53,-7.87,;31.06,-7.71,;31.96,-8.94,;31.33,-10.35,;33.42,-8.47,;34.76,-9.24,;36.09,-8.47,;36.1,-6.93,;34.75,-6.15,;33.43,-6.93,;31.96,-6.45,;32.28,-4.94,;30.81,-5.42,;37.43,-6.15,;38.63,-7.11,;40.13,-6.77,;40.8,-5.39,;40.13,-3.99,;38.63,-3.65,;37.43,-4.6,;38.72,-4.63,;39.36,-6.21,)|
Fc1c2c(ccc1N1CCN3CCC1CC3)-c1ccccc1S2(=O)=O |(48.93,-4.76,;48.93,-6.3,;47.61,-7.07,;47.6,-8.61,;48.93,-9.39,;50.27,-8.62,;50.28,-7.07,;51.61,-6.3,;52.81,-7.26,;54.31,-6.92,;54.98,-5.54,;54.31,-4.14,;52.81,-3.8,;51.61,-4.75,;52.9,-4.78,;53.54,-6.35,;46.14,-9.09,;45.51,-10.5,;43.98,-10.67,;43.07,-9.43,;43.7,-8.02,;45.24,-7.85,;46.14,-6.6,;46.46,-5.09,;44.99,-5.57,)|
Fc1ccc(N2CCN3CCC2CC3)c2-c3ccccc3S(=O)(=O)c12 |(8.37,-3.33,;8.37,-4.88,;9.72,-5.65,;9.71,-7.19,;8.37,-7.96,;8.37,-9.51,;7.02,-10.23,;6.74,-11.75,;7.75,-12.9,;9.3,-12.84,;10.2,-11.6,;9.8,-10.12,;9.26,-11.29,;7.57,-11.26,;7.04,-7.19,;5.58,-7.67,;4.95,-9.07,;3.42,-9.24,;2.51,-8,;3.14,-6.59,;4.68,-6.43,;5.58,-5.18,;5.9,-3.67,;4.43,-4.15,;7.05,-5.65,)|
Ic1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2 |(44.32,-23.01,;44.94,-21.6,;44.03,-20.36,;44.67,-18.95,;46.2,-18.79,;47.11,-20.02,;46.47,-21.43,;48.56,-19.55,;49.9,-20.32,;51.24,-19.55,;51.24,-18.01,;49.9,-17.23,;48.57,-18.01,;47.11,-17.53,;47.42,-16.02,;45.96,-16.51,;52.58,-17.23,;53.78,-18.19,;55.28,-17.85,;55.94,-16.47,;55.28,-15.07,;53.78,-14.73,;52.58,-15.68,;53.87,-15.71,;54.51,-17.29,)|
[H][C@]12CCN3CCc4cc(OC)c(OC)cc4[C@]13CCCC2 |r|
[H][C@]12CCN3CCc4cc5OCOc5cc4[C@]13CCCC2 |r|
[H][C@]12CCN3CCc4cc(O)c(OC)cc4[C@]13CCCC2 |r|
[H][C@]12CCN3CCc4cc(OC)c(O)cc4[C@]13CCCC2 |r|
Br.[H][C@]12CCN3CCc4cc(O)c(O)cc4[C@]13CCCC2 |r|
COc1cc2C3CCCN3CCc2cc1O
COc1cc2CCN3CCCC3c2cc1O
Br.Oc1cc2CCN3CCCC3c2cc1O
COc1cc2CN(C)CCc2cc1O
CN1CCc2cc(O)c(O)cc2C1
CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
CCCCC#Cc1cncc(OC[C@H]2CCN2)c1 |r|
CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1 |r|
CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1 |r|
OCCCCc1cn(nn1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
[N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
C(Oc1cncc(c1)-c1nnn2CCCCc12)[C@@H]1CCN1 |r|
CN(C)CCOc1cc(F)cc(c1)N1CCCNCC1
CN(C)CCOc1cc(cc(F)c1F)N1CCCNCC1
CN(C)CCOc1cncc(c1)N1CCCN(C)CC1
CN(C)CCOc1cc(F)cc(c1)N1CCCN(C)CC1
CN(C)CCOc1cc(cc(F)c1F)N1CCCN(C)CC1
CN(C)CCOc1cncc(c1)N1CCNCC1
CN(C)CCOc1cc(F)cc(c1)N1CCNCC1
CN(C)CCOc1cc(cc(F)c1F)N1CC2CNCC(C2)C1 |TLB:8:14:17.18.19:21|
CN(C)CCOc1cncc(c1)N1CCCNCC1
CN(C)CCOc1cncc(c1)N1CCC1
CN(C)CCOc1cncc(c1)N1CCCC1
CN(C)CCOc1cncc(c1)N1CCCCC1
CN(C)CCOc1cncc(c1)N1CCOCC1
CN(C)CCOc1cncc(c1)N1CCC(O)CC1
CN(C)CCOc1cc(cc(F)c1F)N1CCNCC1
CN(C)CCOc1cncc(c1)-c1cncc(OCCN(C)C)c1
CN(C)CCOc1cncc(c1)N1CCN(C)CC1
CN(C)CCOc1cncc(c1)N1CC2CNCC(C2)C1 |TLB:10:12:15.16.17:19|
CN(C)CCOc1cc(F)cc(c1)N1CCN(C)CC1
CN(C)CCOc1cc(F)cc(c1)N1CC2CNCC(C2)C1 |TLB:11:13:16.17.18:20|
OCc1cccc(c1)C1=NCCCC1 |t:9|
Brc1cccc(c1)C1=NCCCC1 |t:8|
[H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(O)c1 |r|
Ic1cccc(c1)C1=NCCCC1 |t:8|
Fc1cccc(c1)C1=NCCCC1 |t:8|
Clc1cccc(c1)C1=NCCCC1 |t:8|
Cc1cccc(c1)C1=NCCCC1 |t:8|
C1CCC(=NC1)c1ccccc1 |c:3|
Oc1cccc(c1)C1=NCCCC1 |t:8|
[H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(CO)c1 |r|
c1cc(cnc1)C2=NCCCC2
OCc1cc(F)cc(c1)C1=NCCCC1 |t:10|
Brc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
Fc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
CN1CCC[C@H]1COc1cccc(c1)C#CCCCCO |r|
CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccc(O)cc1 |r|
CN1CCC[C@H]1COc1cc(O)cc(Br)c1 |r|
CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)C#CCCCCO |r|
CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccccc1 |r|
CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccccc1 |r|
CN1CCC[C@H]1COc1cccc(c1)[N+]([O-])=O |r|
CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccc(O)cc1 |r|
CN1CCC[C@H]1COc1cc(Br)cc(c1)[N+]([O-])=O |r|
CN1CCC[C@H]1COc1cc(O)cc(c1)C#CCCCCO |r|
COc1cccc(OC[C@@H]2CCCN2C)c1
c1cc(cnc1)N2CCCNCC2
[H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1CCCNCC1 |r|
[H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCNCC1 |r|
C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
OCCc1cc(on1)-c1cncc(c1)N1CCCNCC1
COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:12.21,t:9,TLB:20:12:16.15:18.19,THB:11:12:16.15:18.19,(58.53,-10.45,;56.99,-10.45,;56.22,-9.12,;56.22,-11.78,;56.99,-13.12,;56.22,-14.46,;54.68,-14.45,;53.92,-13.12,;52.38,-13.12,;51.61,-14.45,;52.23,-15.86,;51.09,-16.88,;49.76,-16.11,;49.74,-17.52,;47.58,-16.99,;47.59,-15.19,;48.16,-13.92,;48.23,-15.44,;46.84,-16.2,;46.51,-17.75,;50.08,-14.61,;54.68,-11.79,)|
Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:15.25,t:13,TLB:23:15:19.18:21.22,THB:14:15:19.18:21.22,(60.25,-21.45,;59.49,-22.79,;60.27,-24.13,;59.49,-25.47,;57.95,-25.47,;57.18,-24.13,;57.95,-22.8,;55.65,-24.13,;54.88,-25.47,;53.34,-25.47,;52.58,-24.13,;51.04,-24.13,;50.27,-25.46,;50.89,-26.87,;49.75,-27.9,;48.42,-27.13,;48.4,-28.54,;46.24,-28.01,;46.25,-26.21,;46.81,-24.93,;46.89,-26.46,;45.49,-27.21,;45.17,-28.77,;48.74,-25.62,;53.34,-22.8,;54.88,-22.79,)|
Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(59.32,-34.01,;57.78,-34.01,;57.01,-35.35,;55.47,-35.35,;54.7,-34.01,;53.16,-34.01,;52.39,-35.34,;53.01,-36.75,;51.87,-37.78,;50.53,-37.01,;50.52,-38.42,;48.35,-37.89,;48.36,-36.08,;48.93,-34.81,;49,-36.34,;47.61,-37.09,;47.28,-38.65,;50.85,-35.5,;55.47,-32.67,;57,-32.67,)|
Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:8.17,t:5,TLB:16:8:12.11:14.15,THB:7:8:12.11:14.15,(24.2,-40.79,;23.43,-42.13,;21.89,-42.13,;21.13,-43.47,;19.59,-43.46,;18.81,-44.8,;19.44,-46.21,;18.29,-47.24,;16.96,-46.47,;16.95,-47.88,;14.78,-47.34,;14.79,-45.54,;15.36,-44.27,;15.43,-45.79,;14.03,-46.55,;13.71,-48.11,;17.28,-44.96,;21.89,-44.8,;23.44,-44.81,;24.2,-43.47,)|
C1N=C(Nc2ccncn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(5.42,-16.68,;6.57,-15.65,;5.95,-14.24,;6.72,-12.9,;8.26,-12.91,;9.02,-11.57,;10.56,-11.57,;11.33,-12.91,;10.57,-14.24,;9.03,-14.24,;4.41,-14.4,;4.09,-15.9,;4.08,-17.32,;1.91,-16.78,;1.92,-14.98,;2.49,-13.7,;2.56,-15.23,;1.16,-15.99,;.84,-17.55,)|
Cc1nccnc1NC1=NC[C@@]2(CN3CCC2CC3)O1 |r,wU:11.21,t:9,TLB:19:11:15.14:17.18,THB:10:11:15.14:17.18,(8.41,-30.01,;9.19,-31.34,;10.73,-31.33,;11.5,-32.68,;10.73,-34.01,;9.19,-34.01,;8.42,-32.67,;6.88,-32.67,;6.11,-34.01,;6.73,-35.42,;5.59,-36.44,;4.25,-35.67,;4.24,-37.09,;2.07,-36.55,;2.08,-34.75,;2.65,-33.47,;2.73,-35,;1.33,-35.76,;1,-37.31,;4.58,-34.17,)|
C1N=C(Nc2ccccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,THB:10:11:14.15:18.17,(46.07,-8.61,;46.9,-7.32,;45.93,-6.12,;46.33,-4.64,;47.81,-4.23,;48.2,-2.75,;49.68,-2.35,;50.78,-3.44,;50.38,-4.92,;48.9,-5.33,;44.5,-6.68,;44.58,-8.22,;44.88,-9.74,;43.39,-9.05,;41.73,-9.76,;41.51,-8.26,;43.11,-7.57,;43.19,-5.78,;43.67,-6.99,)|
C1N=C(Nc2cncnc2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(16.17,-17.15,;17.32,-16.12,;16.69,-14.71,;17.47,-13.38,;19.01,-13.38,;19.77,-14.72,;21.32,-14.72,;22.08,-13.38,;21.31,-12.04,;19.77,-12.05,;15.16,-14.87,;14.84,-16.38,;14.83,-17.79,;12.66,-17.26,;12.67,-15.46,;13.24,-14.18,;13.31,-15.71,;11.91,-16.47,;11.59,-18.02,)|
C1N=C(Nc2cnccn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)|
COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(35.32,-21.48,;34.55,-22.82,;33.02,-22.82,;32.25,-24.16,;30.71,-24.16,;29.95,-22.82,;28.4,-22.82,;27.63,-24.15,;28.26,-25.56,;27.11,-26.59,;25.78,-25.82,;25.77,-27.23,;23.6,-26.69,;23.61,-24.89,;24.18,-23.62,;24.25,-25.14,;22.86,-25.9,;22.53,-27.46,;26.1,-24.31,;30.71,-21.49,;32.25,-21.48,)|
Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(23.81,-33.08,;22.27,-33.08,;21.5,-34.42,;19.96,-34.42,;19.19,-33.08,;17.65,-33.08,;16.88,-34.41,;17.5,-35.82,;16.36,-36.85,;15.02,-36.08,;15.01,-37.49,;12.84,-36.96,;12.85,-35.15,;13.42,-33.88,;13.5,-35.41,;12.1,-36.16,;11.77,-37.72,;15.35,-34.57,;19.96,-31.74,;21.5,-31.74,)|
C1N=C(Nc2cnc(cn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(5.45,-45.54,;6.6,-44.51,;5.98,-43.11,;6.75,-41.77,;8.29,-41.77,;9.05,-40.44,;10.59,-40.43,;11.36,-41.77,;10.6,-43.11,;9.06,-43.11,;12.9,-41.77,;13.67,-43.11,;15.21,-43.11,;15.99,-41.77,;15.21,-40.43,;13.67,-40.44,;4.44,-43.26,;4.12,-44.77,;4.11,-46.18,;1.94,-45.65,;1.95,-43.85,;2.52,-42.57,;2.59,-44.1,;1.2,-44.86,;.87,-46.41,)|
C1N=C(Nc2cc(ncn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wD:17.19,t:1,TLB:0:17:20.21:24.23,THB:16:17:20.21:24.23,(15.47,-25.27,;15.91,-23.79,;14.64,-22.92,;14.61,-21.38,;15.93,-20.58,;15.89,-19.04,;17.21,-18.24,;18.57,-18.98,;18.6,-20.53,;17.28,-21.33,;17.16,-16.7,;18.48,-15.9,;18.45,-14.36,;17.09,-13.62,;15.77,-14.43,;15.82,-15.97,;13.42,-23.85,;13.93,-25.31,;14.79,-26.41,;13.02,-27.37,;12.76,-28.49,;11.95,-27.32,;12.44,-25.93,;11.22,-24.85,;11.51,-26.06,)|
C1N=C(Nc2cnccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)|
Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(22.65,-23.58,;21.11,-23.58,;20.35,-24.92,;18.81,-24.91,;18.04,-23.58,;16.5,-23.58,;15.73,-24.91,;16.35,-26.32,;15.21,-27.34,;13.88,-26.57,;13.86,-27.99,;11.7,-27.45,;11.71,-25.65,;12.27,-24.38,;12.35,-25.9,;10.95,-26.66,;10.63,-28.21,;14.2,-25.07,;18.8,-22.24,;20.34,-22.24,)|
Clc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:8.17,t:5,TLB:16:8:12.11:14.15,THB:7:8:12.11:14.15,(45.28,-41.37,;44.51,-42.71,;42.97,-42.71,;42.21,-44.05,;40.67,-44.05,;39.89,-45.38,;40.52,-46.79,;39.37,-47.82,;38.04,-47.05,;38.03,-48.46,;35.86,-47.93,;35.87,-46.12,;36.44,-44.85,;36.51,-46.38,;35.11,-47.13,;34.79,-48.69,;38.36,-45.54,;42.97,-45.39,;44.52,-45.39,;45.28,-44.05,)|
C1N=C(Nc2ncc3ccccc3n2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:19.18:21.22,THB:0:15:19.18:21.22,(28.62,-8.14,;29.77,-7.11,;29.14,-5.71,;29.91,-4.37,;31.46,-4.37,;32.22,-5.71,;33.76,-5.71,;34.53,-4.38,;36.07,-4.38,;36.84,-3.04,;36.06,-1.7,;34.52,-1.7,;33.76,-3.04,;32.22,-3.04,;27.61,-5.87,;27.29,-7.37,;27.28,-8.78,;25.11,-8.25,;25.12,-6.45,;25.69,-5.17,;25.76,-6.7,;24.37,-7.46,;24.04,-9.01,)|
C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(52.08,-7.56,;53.22,-6.53,;52.6,-5.12,;53.37,-3.79,;54.91,-3.79,;55.68,-5.13,;57.22,-5.13,;57.98,-3.79,;57.21,-2.45,;55.68,-2.46,;51.07,-5.28,;50.75,-6.79,;50.73,-8.2,;48.57,-7.67,;48.58,-5.86,;49.15,-4.59,;49.22,-6.12,;47.82,-6.87,;47.5,-8.43,)|
CC(C)c1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(36.22,-40.4,;34.68,-40.4,;33.91,-39.06,;33.91,-41.73,;32.37,-41.74,;31.61,-43.07,;30.07,-43.07,;29.3,-44.4,;29.92,-45.81,;28.78,-46.84,;27.45,-46.07,;27.43,-47.48,;25.27,-46.95,;25.28,-45.15,;25.84,-43.87,;25.92,-45.4,;24.52,-46.15,;24.2,-47.71,;27.77,-44.56,;32.38,-44.41,;33.92,-44.41,;34.68,-43.07,)|
COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(48.39,-32.21,;47.62,-33.55,;46.09,-33.55,;45.32,-34.89,;43.78,-34.89,;43.01,-33.55,;41.47,-33.55,;40.7,-34.88,;41.32,-36.29,;40.18,-37.32,;38.84,-36.55,;38.83,-37.96,;36.66,-37.43,;36.67,-35.63,;37.24,-34.35,;37.31,-35.88,;35.92,-36.64,;35.59,-38.19,;39.17,-35.04,;43.78,-32.21,;45.31,-32.21,)|
C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(38.44,-28.23,;39.58,-27.21,;38.96,-25.8,;39.73,-24.47,;41.27,-24.47,;42.04,-25.8,;43.58,-25.8,;44.34,-24.47,;43.57,-23.13,;42.04,-23.13,;44.34,-21.8,;45.89,-21.8,;46.66,-20.47,;45.88,-19.13,;44.33,-19.13,;43.57,-20.47,;37.43,-25.96,;37.11,-27.46,;37.09,-28.88,;34.93,-28.34,;34.94,-26.54,;35.51,-25.27,;35.58,-26.79,;34.18,-27.55,;33.86,-29.1,)|
COc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(56.71,-39.75,;57.48,-41.09,;56.71,-42.42,;55.17,-42.43,;54.41,-43.76,;52.87,-43.76,;52.1,-45.1,;52.72,-46.51,;51.57,-47.53,;50.24,-46.76,;50.23,-48.18,;48.06,-47.64,;48.07,-45.84,;48.64,-44.56,;48.71,-46.09,;47.31,-46.85,;46.99,-48.4,;50.56,-45.26,;55.18,-45.1,;56.72,-45.1,;57.49,-43.77,)|
COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:11.20,t:8,TLB:19:11:15.14:17.18,THB:10:11:15.14:17.18,(10.08,-19.52,;10.85,-20.85,;10.08,-22.18,;10.85,-23.52,;10.08,-24.86,;8.54,-24.86,;7.78,-23.52,;6.24,-23.52,;5.46,-24.85,;6.09,-26.26,;4.94,-27.29,;3.61,-26.52,;3.6,-27.93,;1.43,-27.39,;1.44,-25.59,;2.01,-24.32,;2.08,-25.85,;.69,-26.6,;.36,-28.16,;3.93,-25.01,;8.54,-22.19,)|
C1N=C(Nc2cc3cccnc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:19.18:21.22,THB:0:15:19.18:21.22,(16.97,-7.96,;18.11,-6.94,;17.49,-5.53,;18.26,-4.19,;19.81,-4.2,;20.57,-2.86,;22.11,-2.86,;22.87,-1.52,;24.41,-1.52,;25.19,-2.86,;24.42,-4.2,;22.88,-4.2,;22.11,-5.53,;20.57,-5.53,;15.96,-5.69,;15.64,-7.19,;15.62,-8.6,;13.46,-8.07,;13.47,-6.27,;14.04,-4.99,;14.11,-6.52,;12.71,-7.28,;12.39,-8.83,)|
Cc1cncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(34.42,-36.17,;33.64,-34.83,;34.41,-33.5,;33.64,-32.16,;32.1,-32.16,;31.34,-33.49,;29.79,-33.49,;29.02,-34.83,;29.65,-36.24,;28.5,-37.27,;27.17,-36.49,;27.15,-37.91,;24.99,-37.37,;25,-35.57,;25.56,-34.29,;25.64,-35.82,;24.24,-36.58,;23.92,-38.14,;27.49,-34.99,;32.1,-34.83,)|
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