Compound Name

SMILES String

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|

CNC(C)Cc1ccc2c(c1)OCO2

NCCc1c2CCOc2c(Br)c2CCOc12

COc1cc(CC(C)N)c(OC)cc1C

CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C

C[C@@H]1C[C@H](C)N1C(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1

C[C@@H]1C[C@@H](C)N1C(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1

C[C@@H]1C[C@@H](C)N1C(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1

COc1ccc2[nH]c(C)c(CCN(C)C)c2c1

CCc1[nH]c2ccc(OC)cc2c1CCN(C)C

C[C@H]1CNC(=N)N1CCc1cccnc1 |r|

OC[C@H]1CNC(=N)N1CCc1cccnc1 |r|

[H][C@]12CCC[N+]1(C)CCc1cc3OCOc3cc21

[H][C@@]12CCC[N+]1(C)CCc1cc3OCOc3cc21

COc1ccc2CN(C)CCc2c1

COc1cc2C[N+](C)(C)CCc2cc1OCc1ccccc1

COc1ccc2C3CCC[N+]3(C)CCc2c1

[H][C@@]12CCC[N+]1(C)CCc1cc(OC)c(OC)cc21

[H][C@]12CCCN1CCc1cc3OCOc3cc21 |r|

COc1cc2CCN(C)Cc2cc1OC

CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1

COc1cc2CC[N+](C)(CC=C)Cc2cc1OC

C[N+]1(C)CCc2cc3OCOc3cc2C1

COc1cc2C3CCC[N+]3(C)CCc2cc1Oc1ccccc1

[H][C@]12CCCN1CCc1cc(OC)c(OC)cc21 |r|

COc1cc2CC[N+]3(C)CCCC3c2cc1OC

[H][C@@]12CCCN1CCc1cc3OCOc3cc21 |r|

COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1 |r,t:4,11|

COc1cc2C3CCCN3CCc2cc1Oc1ccccc1

COc1ccc2CC[N+]3(C)CCCC3c2c1

COc1cc2CCN3CCCC3c2cc1Oc1ccccc1

[H][C@]12CCC[N+]1(C)CCc1cc(OC)c(OC)cc21

C[N+]12CCCC1c1ccccc1CC2

COc1cc2CCN(C)Cc2cc1O

C1CC2N(C1)CCc1cc3OCOc3cc21

COc1cc2CCN3CCCC3c2cc1OC

COc1ccc2C3CCCN3CCc2c1

COc1ccc2CCN3CCCC3c2c1

COc1cc2CC[N+](C)(C)Cc2cc1OC

[H][C@@]12CCCN1CCc1cc(OC)c(OC)cc21 |r|

COc1cc2CC[N+]3(C)CCCC3c2cc1Oc1ccccc1

COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC

COc1cc2CCN(C)Cc2cc1OCc1ccccc1

CCC[N+]1(C)CCc2cc(OC)c(OC)cc2C1

COc1cc2CN(C)CCc2cc1OCc1ccccc1

C[N+]12CCCC1c1cc3OCOc3cc1CC2

COc1cc2CC[N+](C)(Cc3ccccc3)Cc2cc1OC

CN1CCc2cc3OCOc3cc2C1

COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC

COc1cc2CC[N+](C)(C)Cc2cc1OCc1ccccc1

C1CC2N(C1)CCc1ccccc21

COc1ccc2C[N+](C)(C)CCc2c1

COc1cc2CC[N+](C)(C)Cc2cc1O

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|

Brc1cccc2cc(sc12)C(=O)N[C@@H]1CCCNC1 |r|

Clc1cc2CCC3C4CCC(N4)C3c2cn1 |TLB:5:6:11:9.8,THB:13:12:11:9.8|

c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl

Clc1ccc2C3C4CCC(N4)C3CCc2n1 |TLB:12:11:10:7.8,THB:4:5:10:7.8|

Clc1cc2CCC3(CC4CCC3N4)c2cn1 |THB:5:6:12:10.9|

Clc1ccc2c(CCC22CC3CCC2N3)n1 |THB:7:8:14:12.11|

CN1CCCC1c1ccc(CCc2ccccc2)nc1

Cc1cc(ccc1F)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:10:15:21:19.18|

Cc1cccc(c1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:20:18.17|

COc1ccc(cc1)-c1cc(cnc1Cl)C1CC2CCC1N2 |TLB:10:15:21:19.18|

Clc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16|

CN1C2CCC1C(C2)c1cnc(Cl)c(c1)-c1ccccc1 |TLB:0:1:6.7:4.3,THB:8:6:1:4.3|

Fc1ncc(cc1-c1ccc(Cl)cc1)C1CC2CCC1N2 |TLB:4:14:17.18:20|

Fc1ncc(cc1-c1ccccc1)C1CC2CCC1N2 |THB:4:13:19:17.16|

Fc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:17.18:20|

Fc1ncc(cc1-c1ccc(Cl)c(Cl)c1)C1CC2CCC1N2 |TLB:4:15:21:19.18|

Cc1ccc(cc1)-c1cc(cnc1Cl)C1CC2CCC1N2 |TLB:9:14:20:18.17|

Cc1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:9:14:20:18.17|

Fc1ncc(cc1-c1ccc(cc1)C#N)C1CC2CCC1N2 |TLB:4:15:21:19.18|

C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2

O=c1ccccn1CC1CCN(Cc2ccccc2)CC1

CN1CCCC(Cn2ccccc2=O)C1

O=c1ccccn1CC1CCCNC1

COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n12

CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n12

CCCCc1ccc(cc1)-c1ccc2C3CNCC(C3)Cn2c1=O

Fc1ccc(cc1)-c1ccc2C3CNCC(C3)Cn2c1=O

Cc1ccc(s1)-c1ccc2C3CNCC(C3)Cn2c1=O

C=Cc1ccc2C3CNCC(C3)Cn2c1=O

O=c1ccccn1CC1CCCN(Cc2ccccc2)C1

OCc1cc2C3CNCC(C3)Cn2c(=O)c1

O=c1ccccn1CC1CCNCC1

Cc1cc2C3CNCC(C3)Cn2c(=O)c1

[H][C@]12C[C@@H](O)CC=C1CCN2C |r,c:6|

[H][C@]12CCN(C)[C@@]1([H])C[C@H](CC2)OCC |r|

[H][C@]12CCN(C)[C@@]1([H])C[C@H](CC2)OCc1ccccc1 |r|

[H][C@]12CCN(C)[C@@]1([H])C[C@H](CC2)OCCOC |r|

[H][C@]12C[C@H](CC=C1CCN2C)OC |r,c:5|

[H][C@]12C[C@H](CC=C1CCN2C)OCC |r,c:5|

[H][C@]12C[C@H](CC=C1CCN2C)OCCOC |r,c:5|

[H][C@]12C[C@@H](OC)C=CC1=CCN2C |r,c:6,9|

CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4

[H][C@]12C[C@@H](O)CC=C1CCN2 |r,c:6|

[H][C@]12C[C@H](CC=C1CCN2)OC |r,c:5|

[H][C@]12CCN[C@@]1([H])C[C@@H](O)CC2 |r|

[H][C@]12C[C@H](CC=C1CCN2C)OCc1ccccc1 |r,c:5|

[H][C@]12CCN(C)[C@@]1([H])C[C@H](CC2)OC |r|

[H][C@]12CCN(C)[C@@]1([H])C[C@@H](O)CC2 |r|

CNC(=S)N1CCN(C)CC1

CN(C)C1CCN(C1)C(=O)N(C)C

C[C@H](CCOC(=O)N(C)C)N(C)C

CCNC(=O)N1CCN(C)CC1

CCNC(=S)N1CCN(C)CC1

CN(C)C(=O)N1CCCN(C)CC1

CN(C)C(=O)N1CCCNCC1

CNC(=O)OCCC(C)N(C)C

CNC(=O)OC[C@H]1C[C@@H]1N(C)C

CN(C)[C@@H]1C[C@@H]1COC(=O)N(C)C

CN(C)C(=O)OC[C@H]1C[C@H]1N |r|

CCNC(=O)N1CCC(C1)N(C)C

CNC(=O)OC[C@H]1C[C@H]1N(C)C

CCNC(=S)N1CCC(C1)N(C)C

CN(C)C(=O)N1CCN(C)CC1

CN(C)C(=O)C1CCNCC1

CNC(=S)N1CCC(C1)N(C)C

CN(C)[C@H]1C[C@@H]1COC(=O)N(C)C

COc1cc2CCC3CCNC3c2cn1

[H][C@]1(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)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)C)C(=O)N2)C(C)C)[C@@H](C)CC |r|

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|

CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)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](Cc1cnc[nH]1)C(=O)N2 |r|

OC1CC2CC(C(C1)N2)c1ccc(Cl)nc1 |TLB:0:1:8:5.4,THB:9:5:8:7.2.1|

Brc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|

C1CC2NC1CC2c1cccnc1 |THB:7:6:3:1.0|

Fc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|

Nc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|

CC(=O)OCC[N+](C)(C)C

C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)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|

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(N)=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|

C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)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(N)=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|

C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)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(N)=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|

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|

[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|

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|

C[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|

CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1

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(C)c1 |r|

C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|

C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1 |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)c1cccc(Br)c1 |r|

C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1 |r|

CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 |r|

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|

CC1NC(C)(C)COC1(O)c1ccc(Cl)c(Cl)c1

C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1 |r|

COc1ccc(cc1)[C@]1(O)OCC(C)(C)N[C@H]1C |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

C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |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(Cl)cc1 |r|

COc1cccc(c1)[C@]1(O)OCC(C)(C)N[C@H]1C |r|

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|

C[N+](C)(C)CCOC(=O)N

Ic1cncc(O[C@H]2CCN2)c1

C[N+](C)(C)CCO

C(Oc1cccnc1)[C@@H]1CCN1 |r|

C[N+]1(C)CCN(CC1)c1ccccc1

CN1CCC[C@H]1c1cncc(c1)C#C

CN1CCCC1c1cncc(c1)C#C

Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1 |r|

COc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1

CC(N)Cc1c[nH]c2ccccc12

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|

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|

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

[H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1CCCNCC1 |r|

[H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCN(C)CC1 |r|

[H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1C[C@]2([H])C[C@@]1([H])CN2 |r|

C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|

OCCc1cc(on1)-c1cncc(c1)N1CCCNCC1

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)N1C[C@]2([H])C[C@@]1([H])CN2 |r|

CN1CCCN(CC1)c1cncc(c1)-c1cc(CCO)no1

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)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|