1146 SMILES Strings for Muscarinic acetylcholine receptor M1/M2/M3/M4/M5

Compound Name
SMILES String
O=C1NCCN1CC#CCN1CCCC1
CC(C#CCN1CCCC1)N(C)C(C)=O
CNC(=O)N(C)C(C)C#CCN1CCCC1
CN1CCN(CC#CCN2CCCC2)C1=O
CC(C#CCN1CCCC1)N1CCNC1=O
O=CN1CCN(CC#CCN2CCCC2)C1=O
CC(=O)N1CCN(CC#CCN2CCCC2)C1=O
O=C1CCCN1CC#CCN1CCCC1
Oc1c[nH]c(=O)n1CC#CCN1CCCC1
CN(CC#CCN1CCCC1)C(N)=O
CNC(=O)N(C)CC#CCN1CCCC1
CC(C#CCN1CCCC1)N(C)C(N)=O
CC(C#CCN1CCCC1)N1CCCC1=O
CN1CC2CC1C[C@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1 |r,THB:8:7:1.2:4,0:1:7.6:4|
CN1CC2C[C@H](OC(=O)C(C)(c3ccccc3)c3ccccc3)C1C2 |r,TLB:6:5:1.2:24,0:1:5.4:24|
CC(=O)OC1CC2CC1CN2Cc1ccccc1 |TLB:3:4:10.9:7,11:10:4.5:7|
CC(=O)O[C@H]1CC2CC1N(Cc1ccccc1)C2 |r,TLB:3:4:9.17:7,10:9:4.5:7|
CN1CC2CC(OC(C)=O)C1C2 |TLB:0:1:5.4:11,THB:6:5:1.2:11|
CN1CC2CC1C[C@H]2OC(C)=O |r,TLB:8:7:1.2:4,THB:0:1:7.6:4|
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
C[N+](C)(C)CCOC(=O)N
CN1CC2CC1C[C@@H]2OC(C)=O |r,TLB:8:7:1.2:4,THB:0:1:7.6:4|
CN1CC2C[C@@H](OC(=O)C(C)(c3ccccc3)c3ccccc3)C1C2 |r,TLB:6:5:1.2:24,0:1:5.4:24|
CC(=O)O[C@@H]1CC2CC1N(Cc1ccccc1)C2 |r,TLB:3:4:9.17:7,10:9:4.5:7|
[H][C@@]1(CC)C(=O)OC[C@]1([H])c1cncn1C
CN1CC2CC1C[C@@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1 |r,THB:8:7:1.2:4,0:1:7.6:4|
CN(C)C1CCC2(C=C1)c1ccccc1C=Cc1ccc(Cl)cc21 |c:7,17|
CN(C)C1CCC2(C=C1)c1ccccc1CCc1ccc(Cl)cc21 |c:7|
C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
CC[C@H]1[C@H](COC1=O)Cc2cncn2C
CC[C@H]1[C@@H](Cc2cncn2C)CSC1=O
CC[C@@H]1[C@@H](Cc2cncn2C)CSC1O
CC[C@@H]1COC[C@@H]1Cc1cncn1C
CC[C@@H]1[C@@H](Cc2cncn2C)CN(C)C1=O
CC[C@H]1[C@@H](Cc2cncn2C)COC1O
Cc1ccc(C[N+](C)(C)C)o1
COC(=O)C1=CCCN(C)C1 |t:4|
CC[C@H]1[C@@H](Cc2cncn2C)CSC1O
CCN1[C@@H](Cc2cncn2C)COC1=O
CC[C@@H]1[C@@H](Cc2cncn2C)CSC1=O
CC[C@@H]1[C@@H](Cc2cncn2C)CNC1=O
CC1OCC(CN(C)C)O1
CC[C@@H]1[C@@H](Cc2cncn2C)COC1=O
CC[C@@H]1[C@@H](Cc2cncn2C)CSC1=S
Cn1cncc1C[C@H]1COC(=O)C1
CC[C@H]1[C@@H](Cc2cncn2C)CNC1=O
CC[C@H]1[C@@H](Cc2cncn2C)CN(C)C1=O
[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-c2cc(Cl)ccc2\[#6](=[#6](/[#6])-[#6])-c2ccccc-12 |t:8|
CN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4
CN1CCN(CC1)C1=Cc2cc(Cl)ccc2C(=C)c2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2ccccc2Nc2ccc(Cl)cc12 |t:8|
[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-c2ccccc2\[#6](=[#6](\[#6])-[#6])-c2ccccc-12 |t:8|
CN1CCN(CC1)C1=Cc2ccccc2C(=C)c2ccccc12 |t:8|
[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#6]-c2ccccc2\[#6](=[#6](\[#6])-[#6])-c2ccc(Cl)cc-12 |t:8|
CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl
CN1CCN(CC1)C1=Cc2ccccc2C(=C)c2ccc(Cl)cc12 |t:8|
COc1ccc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)nc1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1cc2ccccc2cn1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1Cl |r|
Cc1cnc2[C@H](CCCc2c1)N(CCCCN)C[C@H]1Cc2ccccc2CN1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccc(F)cn1 |r|
Cc1ccnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccc2ccccc2n1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCOc2cccnc12 |r|
Cc1cc(F)cnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1C(F)(F)F |r|
Cc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1C=C |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccc(cn1)C(F)(F)F |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1F |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1cc(Cl)ccn1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccc(Cl)cn1 |r|
Cc1ccc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)nc1 |r|
Cc1cccc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)n1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1nccc2ccccc12 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccccn1 |r|
C[C@H](N(CCCCN)C[C@H]1Cc2ccccc2CN1)c1ccc(C)cn1 |r|
C[C@H](N(CCCCN)C[C@H]1Cc2ccccc2CN1)c1ccccn1 |r|
Cc1cnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c(F)c1 |r|
Cc1cnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c(C)c1 |r|
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1C1CC1 |r|
COc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1 |r|
C[C@H](N(CCCCN)C[C@H]1Cc2ccccc2CN1)c1ncccc1C |r|
CC1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:9|
C\C=C1\c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc12 |t:10|
C(CCN1CCNCC1)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
C(CN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc12)CN1CCNCC1 |r|
C(CN(Cc1nc2ccccc2s1)[C@H]1CCCc2cccnc12)CN1CCNCC1 |r|
C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)C1CCNCC1 |r|
C(CN(Cc1ncccn1)[C@H]1CCCc2cccnc12)CN1CCNCC1 |r|
c1ccc2c(c1)[nH]c(n2)CN(CCCCN)[C@H]3CCCc4c3nccc4
Cc1cc(Br)ccc1CNC(=O)c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccccc1Cl
C[C@H]1CN(C[C@@H](C)N1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
CC(C)N1CCN(CC1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(CC1)c1ccccn1)[C@H]1CCCc2cccnc12 |r|
[H][C@]12CCCN1CCN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
CN(C[C@H]1Cc2c(CN1C)cccc2N1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r|
CCN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
C(C1CCCCC1)N(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
COCCN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
CN(C[C@@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
CCCN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
C(C1CC1)N(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
CC(C)N(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
FC1(F)CCC(CN(C[C@H]2Cc3c(CN2)cccc3N2CCNCC2)[C@H]2CCCc3cccnc23)CC1 |r|
OCCN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncccc1C |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ccc(C)cn1 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cc(C)cnc12 |r|
[H][C@@]12CCCN(C[C@H]3Cc4c(CN3)cccc4N3CCN(C)CC3)[C@]1([H])c1ncccc1CC2 |r|
[H][C@@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@@]([H])(CN1)C2 |r|
[H][C@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@]([H])(CN1)C2 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCNC(C)(C)C1)[C@H]1CCCc2cccnc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r|
CCN1CCN(CC1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(CC1)C1CC1)[C@H]1CCCc2cccnc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(CC1)C1COC1)[C@H]1CCCc2cccnc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(CC1)c1cccc(c1)C(F)(F)F)[C@H]1CCCc2cccnc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(CC1)c1ncccn1)[C@H]1CCCc2cccnc12 |r|
CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(Cc2ccccn2)CC1)[C@H]1CCCc2cccnc12 |r|
C[C@H]1CN(C[C@@H](C)N1C)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
[H][C@@]12CCCN1CCN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
CN(C[C@H]1Cc2c(CN1C)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
Cc1nn(C)c(NC(=O)CNCCCNC(C)(C)C)c1C(=O)c1ccccc1F
CCN(CC)CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C
CC1CCCCN1CCCNCC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C
Cc1nn(C)c(N)c1C(=O)c1ccccc1F
c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F
CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
CN1CCCC[C@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCOCCOCCOCCOCCOCCNC(=O)CCCCCC(=O)NCCc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC |r|
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCOCCOCCOCCNC(=O)CCCCCC(=O)NCCc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC |r|
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCOCCNC(=O)CCCCCC(=O)NCCc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC |r|
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC(=O)NCCc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC |r|
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC(=O)NCCc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC |r|
CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C
CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)ccc1O)C(C)C
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC(=O)NCCc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC |r|
C(Oc1noc2CC[NH2+]Cc12)c1ccccc1
CC[NH+]1CCc2onc(OC)c2C1
CC(C)Oc1noc2CC[NH2+]Cc12
CCCOc1noc2CC[NH2+]Cc12
C=CCOc1noc2CC[NH2+]Cc12
CCOc1noc2CC[NH+](C)Cc12
CCCCOc1noc2CC[NH2+]Cc12
CC(C)COc1noc2CC[NH2+]Cc12
O=c1[nH]oc2CC[NH2+]Cc12
C\C=C\COc1noc2CC[NH2+]Cc12
COC(=O)C1=CCCNC1 |t:4|
C#CCOc1noc2CC[NH2+]Cc12
BrC(=C)COc1noc2CC[NH2+]Cc12
COc1noc2CC[NH+](Cc3ccccc3)Cc12
CCOc1noc2CC[NH2+]Cc12
COc1noc2CC[NH+](C)Cc12
CC#CCOc1noc2CC[NH2+]Cc12
COc1noc2CC[NH2+]Cc12
Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
CO\N=C(\Cl)C1=CCCN(C)C1 |t:5|
CO\N=C(\F)C1=CC2CCN(C2)C1 |t:5|
COC(=O)C1=CC2CCN(C2)C1 |t:4|
CO\N=C(\F)C1=CCCN(C)C1 |t:5|
CO\N=C(\C#N)C1=CC2CCN(C2)C1 |t:6|
CO\N=C(\Cl)C1=CC2CCN(C2)C1 |t:5|
CO\N=C/C1=CC2CCN(C2)C1 |t:4|
CO\N=C(\C#N)C1=CCCN(C)C1 |t:6|
CO\N=C/C1=CCCN(C)C1 |t:4|
CO\N=C(/F)C1=CCCN(C)C1 |t:5|
CON=C(C1=CCCN(C)C1)C(F)(F)F |t:4|
CO\N=C(/C(F)F)C1=CCCN(C)C1 |t:7|
CO\N=C(/CF)C1=CCCN(C)C1 |t:6|
CO\N=C(/C#N)C1=CCCNC1 |t:6|
CO\N=C(/CF)C1=CCCNC1 |t:6|
CO\N=C(/C#N)C1=CCCN(C)C1 |t:6|
CO\N=C(/F)C1=CCCNC1 |t:5|
CO\N=C\C1=CCCNC1 |t:4|
CO\N=C(/Cl)C1CN2CCC1CC2 |(8.98,-3.49,;9,-5.03,;7.66,-5.81,;7.66,-7.37,;8.93,-8.11,;6.32,-8.13,;6.32,-9.67,;4.98,-10.43,;3.66,-9.67,;3.66,-8.13,;4.98,-7.35,;4.47,-8.67,;5.41,-9.25,)|
CO\N=C(/F)C1CN2CCC1CC2 |(8.98,-3.49,;9,-5.03,;7.66,-5.81,;7.66,-7.37,;8.93,-8.11,;6.32,-8.13,;6.32,-9.67,;4.98,-10.43,;3.66,-9.67,;3.66,-8.13,;4.98,-7.35,;4.47,-8.67,;5.41,-9.25,)|
CO\N=C(/C1=CCCN(C)C1)C(F)(F)F |t:4|
CO\N=C(/Cl)C1=CCCN(C)C1 |t:5|
CO\N=C\C1=CCCN(C)C1 |t:4|
CCN1CCC=C(C1)C(=N\OC)\C#N |c:5|
CO\N=C(/Cl)C1=CCCNC1 |t:5|
CO\N=C(/C#N)C1CN2CCC1CC2 |(10.77,-7.56,;9.23,-7.56,;8.14,-8.66,;8.14,-10.2,;9.41,-10.96,;10.69,-11.69,;6.8,-10.98,;6.8,-12.53,;5.46,-13.28,;4.14,-12.53,;4.14,-10.98,;5.46,-10.2,;4.95,-11.51,;5.89,-12.1,)|
CN1CCC(=CC1)C(=O)Cc1ccccc1 |c:4|
CN1CCC[C@H]1c1cccnc1 |r|
CCCCC(=O)C1=CCN(C)CC1 |t:6|
CC#CC(=O)C1=CCCN(C)C1 |t:5|
CCCCC(=O)C1=CCCN(C)C1 |t:6|
CCC(=O)C1=CCCN(C)C1 |t:4|
CCCC(=O)C1=CCCN(C)C1 |t:5|
CN1CCC(=CC1)C(=O)C(C)(C)C |c:4|
CN1CCC(=CC1)C(=O)c1ccccc1 |c:4|
CN1CCC=C(C1)C(=O)c1ccccc1 |c:4|
CCCC(=O)C1=CCN(C)CC1 |t:5|
CN1CCC=C(C1)C(C)=O |c:4|
CC#CC(=O)C1=CCN(C)CC1 |t:5|
CCC(=O)C1=CCN(C)CC1 |t:4|
CN1CCC(=CC1)C(C)=O |c:4|
CN1CCC=C(C1)C(=O)Cc1ccccc1 |c:4|
CCCCCc1noc(n1)C1CNC=NC1
Cc1noc(n1)C1CN2CCC1CC2 |(5.41,-5.22,;4.1,-6,;4.34,-7.52,;2.94,-8.22,;1.87,-7.15,;2.56,-5.75,;.54,-7.93,;.54,-9.47,;-.8,-10.25,;-2.11,-9.47,;-2.11,-7.93,;-.8,-7.16,;-1.21,-8.65,;-.19,-8.97,)|
CCCCCCCc1noc(n1)C1CNC=NC1
CC(=O)OC1CN2CCC1CC2 |(10.76,-5.27,;9.32,-4.51,;9.32,-2.9,;7.94,-5.34,;6.53,-4.61,;6.53,-3.08,;5.18,-2.29,;4.35,-3.24,;4.35,-4.51,;5.2,-5.39,;3.85,-4.62,;3.85,-3.08,)|
CCCc1noc(n1)C1CNC=NC1
CCCCCCc1noc(n1)C1CNC=NC1
Cc1noc(n1)C1CNC=NC1 |c:10|
CCc1noc(n1)C1CNC=NC1 |c:11|
CCCCc1noc(n1)C1CNC=NC1
CN1CCC=C(C1)c1nc(C)no1 |c:4|
CCCCCCCCc1noc(n1)C1CNC=NC1
CC(C(=O)OC1CC2CCC(C1)N2C)c1ccc(Br)cc1
[H][C@]12CC[C@]([H])(C[C@]([H])(C1)OC(=O)[C@@H](CO)c1ccccc1)N2C |r,TLB:10:7:22:3.2|
CC(C(=O)OC1CC2CCC(C1)N2C)c1ccc(Cl)cc1
CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C |TLB:12:13:20:16.17|
CCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C |TLB:13:14:21:17.18|
CC1OC2(CCN(C)CC2)C2SCCSC12
CC1OC2(CCN(C)CC2)C2OCCOC12
CC1OC2(CC1O)CCN(C)CC2
CN1CCC2(CC(=O)CO2)CC1
C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1=O
CN1CCC2(CC(CO2)OC(C)=O)CC1
CC1OC2(CC1O)CCN(C)CC2
COC1CC2(CCN(C)CC2)OC1C
CN1CCC2(CC(CO2)=NOC(C)=O)CC1
CC1OC2(C\C1=N/O)CCN(C)CC2
CCC(=O)ON=C1/COC2(C1)CCN(C)CC2
CC1OC2(CC1=O)CCN(C)CC2
CN1CCC2(CC(=C)CO2)CC1
CC1CC(=O)C2(CCN(C)CC2)O1
CCC1OC2(CC1=O)CCN(C)CC2
CC1CC(O)C2(CCN(C)CC2)O1
CN1CCC2(CC(CO2)=N/OC(=O)c2ccccc2)CC1
CC1OCC2(CCN(C)CC2)O1
CN1CCC2(CC(O)CO2)CC1
CC1CC(=O)C2(CCNCC2)O1
Cc1c(oc2ccccc12)C1=CN2CCC1CC2 |t:12,(4.77,-6.96,;5.65,-8.19,;5.18,-9.66,;6.41,-10.59,;7.66,-9.69,;9.17,-10.01,;10.22,-8.87,;9.75,-7.38,;8.22,-7.05,;7.17,-8.21,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;2.81,-11.59,;2.08,-10.84,;2.5,-9.66,;1.19,-10.43,;1.19,-11.97,)|
C1CN2CCC1C(=C2)c1oc2ccccc2c1-c1ccccc1 |c:7,(1.19,-10.43,;1.19,-11.97,;2.5,-12.73,;2.81,-11.59,;2.08,-10.84,;2.5,-9.66,;3.83,-10.43,;3.83,-11.97,;5.18,-9.66,;6.41,-10.59,;7.66,-9.69,;9.17,-10.01,;10.22,-8.87,;9.75,-7.38,;8.22,-7.05,;7.17,-8.21,;5.65,-8.19,;4.77,-6.96,;3.23,-7.11,;2.34,-5.85,;2.97,-4.45,;4.51,-4.3,;5.4,-5.55,)|
O=Cc1ccc2oc(cc2c1)C1=CN2CCC1CC2 |t:13,(10.32,-4.78,;10.78,-6.25,;9.75,-7.38,;10.22,-8.87,;9.17,-10.01,;7.66,-9.69,;6.41,-10.59,;5.18,-9.66,;5.65,-8.19,;7.17,-8.21,;8.22,-7.05,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;2.81,-11.59,;2.08,-10.84,;2.5,-9.66,;1.19,-10.43,;1.19,-11.97,)|
[O-][N+](=O)c1cc(I)c2oc(cc2c1)C1=CN2CCC1CC2 |t:15,(12.26,-6.55,;10.77,-6.24,;10.31,-4.76,;9.74,-7.37,;10.21,-8.86,;9.16,-10,;9.63,-11.47,;7.65,-9.68,;6.41,-10.58,;5.17,-9.65,;5.65,-8.19,;7.16,-8.2,;8.21,-7.04,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;2.8,-11.58,;2.07,-10.83,;2.5,-9.65,;1.19,-10.42,;1.19,-11.96,)|
Ic1cc(C=O)c2oc(cc2c1)C1=CN2CCC1CC2 |t:14,(10.77,-6.24,;9.74,-7.37,;10.21,-8.86,;9.16,-10,;9.63,-11.47,;8.58,-12.61,;7.65,-9.68,;6.41,-10.58,;5.17,-9.65,;5.65,-8.19,;7.16,-8.2,;8.21,-7.04,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;2.8,-11.58,;2.07,-10.83,;2.5,-9.65,;1.19,-10.42,;1.19,-11.96,)|
COc1cc(C=O)cc2cc(oc12)C1=CN2CCC1CC2 |t:15,(11.53,-7.8,;10.02,-7.47,;9.55,-6,;10.6,-4.85,;10.13,-3.37,;11.16,-2.22,;10.71,-.75,;8.61,-3.02,;7.57,-4.18,;6.04,-4.18,;5.56,-5.63,;6.8,-6.56,;8.03,-5.67,;4.21,-6.4,;4.21,-7.94,;2.89,-8.71,;1.57,-7.94,;1.57,-6.4,;2.89,-5.63,;2.46,-6.82,;3.2,-7.57,)|
Brc1c(oc2ccccc12)C1=CN2CCC1CC2 |t:12,(4.76,-6.95,;5.64,-8.18,;5.17,-9.65,;6.41,-10.57,;7.65,-9.67,;9.16,-10,;10.21,-8.86,;9.74,-7.37,;8.21,-7.04,;7.16,-8.2,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;1.19,-11.96,;1.19,-10.42,;2.5,-9.64,;2.07,-10.83,;2.8,-11.58,)|
Ic1cc(cc2cc(oc12)C1=CN2CCC1CC2)C#N |t:12,(9.64,-11.48,;9.17,-10.01,;10.22,-8.87,;9.75,-7.38,;8.22,-7.05,;7.17,-8.21,;5.65,-8.19,;5.18,-9.66,;6.41,-10.59,;7.66,-9.69,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;1.19,-11.97,;1.19,-10.43,;2.5,-9.66,;2.08,-10.84,;2.81,-11.59,;10.78,-6.25,;11.82,-5.11,)|
C1CN2CCC1C(=C2)c1cc2cccc(-c3ccccc3)c2o1 |c:7,(-3.86,2.46,;-3.86,.92,;-2.54,.16,;-2.25,1.3,;-2.97,2.04,;-2.54,3.23,;-1.23,2.46,;-1.21,.92,;.12,3.23,;.61,4.69,;2.12,4.67,;3.15,5.83,;4.69,5.51,;5.15,4.02,;4.1,2.88,;4.57,1.41,;3.48,.32,;3.87,-1.15,;5.35,-1.57,;6.45,-.47,;6.05,1.02,;2.59,3.2,;1.36,2.3,)|
Brc1ccc2oc(cc2c1)C1=CN2CCC1CC2 |t:12,(11.16,-2.22,;10.13,-3.37,;10.6,-4.85,;9.55,-6,;8.03,-5.67,;6.8,-6.56,;5.56,-5.63,;6.04,-4.18,;7.57,-4.18,;8.61,-3.02,;4.21,-6.4,;4.21,-7.94,;2.89,-8.71,;1.57,-7.94,;1.57,-6.4,;2.89,-5.63,;2.46,-6.82,;3.2,-7.57,)|
N#Cc1ccc2oc(cc2c1)C1=CN2CCC1CC2 |t:13,(11.82,-5.11,;10.78,-6.25,;9.75,-7.38,;10.22,-8.87,;9.17,-10.01,;7.66,-9.69,;6.41,-10.59,;5.18,-9.66,;5.65,-8.19,;7.17,-8.21,;8.22,-7.05,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;1.19,-11.97,;1.19,-10.43,;2.5,-9.66,;2.08,-10.84,;2.81,-11.59,)|
Brc1cccc2cc(oc12)C1=CN2CCC1CC2 |t:12,(10.02,-7.47,;9.55,-6,;10.6,-4.85,;10.13,-3.37,;8.61,-3.02,;7.57,-4.18,;6.04,-4.18,;5.56,-5.63,;6.8,-6.56,;8.03,-5.67,;4.21,-6.4,;4.21,-7.94,;2.89,-8.71,;3.2,-7.57,;2.46,-6.82,;2.89,-5.63,;1.57,-6.4,;1.57,-7.94,)|
OCc1cccc2cc(oc12)C1=CN2CCC1CC2 |t:13,(8.58,-12.61,;9.63,-11.47,;9.16,-10,;10.21,-8.86,;9.74,-7.37,;8.21,-7.04,;7.16,-8.2,;5.65,-8.19,;5.17,-9.65,;6.41,-10.58,;7.65,-9.68,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;1.19,-11.96,;1.19,-10.42,;2.5,-9.65,;2.07,-10.83,;2.8,-11.58,)|
C1CN2CCC1C(=C2)c1cc2ncccc2o1 |c:7,(-.65,-11.07,;.1,-11.81,;-.2,-12.96,;-1.53,-12.2,;-1.53,-10.66,;-.2,-9.88,;1.13,-10.66,;1.13,-12.2,;2.46,-9.89,;2.95,-8.43,;4.46,-8.43,;5.51,-7.28,;7.03,-7.61,;7.51,-9.11,;6.45,-10.25,;4.95,-9.92,;3.69,-10.81,)|
Cc1cccc2cc(oc12)C1=CN2CCC1CC2 |t:12,(9.63,-11.47,;9.16,-10,;10.21,-8.86,;9.74,-7.37,;8.21,-7.04,;7.16,-8.2,;5.65,-8.19,;5.17,-9.65,;6.41,-10.58,;7.65,-9.68,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;1.19,-11.96,;1.19,-10.42,;2.5,-9.65,;2.07,-10.83,;2.8,-11.58,)|
OCc1ccc2oc(cc2c1)C1=CN2CCC1CC2 |t:13,(12.29,-6.58,;10.78,-6.25,;9.75,-7.38,;10.22,-8.87,;9.17,-10.01,;7.66,-9.69,;6.41,-10.59,;5.18,-9.66,;5.65,-8.19,;7.17,-8.21,;8.22,-7.05,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;2.81,-11.59,;2.08,-10.84,;2.5,-9.66,;1.19,-10.43,;1.19,-11.97,)|
O=Cc1cccc2cc(oc12)C1=CN2CCC1CC2 |t:13,(8.58,-12.61,;9.63,-11.47,;9.16,-10,;10.21,-8.86,;9.74,-7.37,;8.21,-7.04,;7.16,-8.2,;5.65,-8.19,;5.17,-9.65,;6.41,-10.58,;7.65,-9.68,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;1.19,-11.96,;1.19,-10.42,;2.5,-9.65,;2.07,-10.83,;2.8,-11.58,)|
C1CN2CCC1C(=C2)c1cc2ccccc2o1 |c:7,(3.93,-23.86,;3.93,-25.41,;5.26,-26.18,;6.02,-24.84,;4.53,-24.44,;5.26,-23.08,;6.61,-23.86,;6.61,-25.41,;7.94,-23.09,;9.34,-23.71,;10.37,-22.57,;11.9,-22.57,;12.67,-21.25,;11.9,-19.91,;10.37,-19.91,;9.61,-21.23,;8.1,-21.55,)|
Ic1cc(C=O)cc2cc(oc12)C1=CN2CCC1CC2 |t:14,(9.64,-11.48,;9.17,-10.01,;10.22,-8.87,;9.75,-7.38,;10.78,-6.25,;10.32,-4.78,;8.22,-7.05,;7.17,-8.21,;5.65,-8.19,;5.18,-9.66,;6.41,-10.59,;7.66,-9.69,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;1.19,-11.97,;1.19,-10.43,;2.5,-9.66,;2.08,-10.84,;2.81,-11.59,)|
[O-][N+](=O)c1ccc2oc(cc2c1)C1=CN2CCC1CC2 |t:14,(12.26,-6.55,;10.77,-6.24,;10.3,-4.76,;9.74,-7.37,;10.21,-8.86,;9.16,-10,;7.65,-9.67,;6.41,-10.57,;5.17,-9.65,;5.64,-8.18,;7.16,-8.2,;8.21,-7.04,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;1.19,-11.96,;1.19,-10.42,;2.5,-9.64,;2.07,-10.83,;2.8,-11.58,)|
Fc1ccc2oc(cc2c1)C1=CN2CCC1CC2 |t:12,(10.77,-6.24,;9.74,-7.37,;10.21,-8.86,;9.16,-10,;7.65,-9.67,;6.41,-10.57,;5.17,-9.65,;5.64,-8.18,;7.16,-8.2,;8.21,-7.04,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;1.19,-11.96,;1.19,-10.42,;2.5,-9.64,;2.07,-10.83,;2.8,-11.58,)|
Nc1ccc2oc(cc2c1)C1=CN2CCC1CC2 |t:12,(10.77,-6.24,;9.74,-7.37,;10.21,-8.86,;9.16,-10,;7.65,-9.67,;6.41,-10.57,;5.17,-9.65,;5.64,-8.18,;7.16,-8.2,;8.21,-7.04,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;2.8,-11.58,;2.07,-10.83,;2.5,-9.64,;1.19,-10.42,;1.19,-11.96,)|
C1CN2CCC1C(=C2)c1cc2cc(ccc2o1)-c1ccccc1 |c:7,(7.76,-8.09,;8.49,-8.84,;8.19,-9.99,;6.87,-9.22,;6.87,-7.67,;8.19,-6.9,;9.52,-7.67,;9.52,-9.22,;10.87,-6.9,;11.34,-5.45,;12.86,-5.45,;13.91,-4.28,;15.45,-4.63,;15.92,-6.11,;14.87,-7.27,;13.35,-6.94,;12.11,-7.84,;16.48,-3.47,;17.97,-3.86,;19.05,-2.79,;18.66,-1.31,;17.16,-.91,;16.09,-1.99,)|
OCc1cc(I)c2oc(cc2c1)C1=CN2CCC1CC2 |t:14,(12.29,-6.58,;10.78,-6.25,;9.75,-7.38,;10.22,-8.87,;9.17,-10.01,;9.64,-11.48,;7.66,-9.69,;6.41,-10.59,;5.18,-9.66,;5.65,-8.19,;7.17,-8.21,;8.22,-7.05,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;2.81,-11.59,;2.08,-10.84,;2.5,-9.66,;1.19,-10.43,;1.19,-11.97,)|
Cc1ccc2oc(cc2c1)C1=CN2CCC1CC2 |t:12,(10.78,-6.25,;9.75,-7.38,;10.22,-8.87,;9.17,-10.01,;7.66,-9.69,;6.41,-10.59,;5.18,-9.66,;5.65,-8.19,;7.17,-8.21,;8.22,-7.05,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;2.81,-11.59,;2.08,-10.84,;2.5,-9.66,;1.19,-10.43,;1.19,-11.97,)|
COc1cc(CO)cc2cc(oc12)C1=CN2CCC1CC2 |t:15,(11.13,-11.81,;9.64,-11.48,;9.17,-10.01,;10.22,-8.87,;9.75,-7.38,;10.78,-6.25,;12.29,-6.58,;8.22,-7.05,;7.17,-8.21,;5.65,-8.19,;5.18,-9.66,;6.41,-10.59,;7.66,-9.69,;3.83,-10.43,;3.83,-11.97,;2.5,-12.73,;2.81,-11.59,;2.08,-10.84,;2.5,-9.66,;1.19,-10.43,;1.19,-11.97,)|
OCc1cc(I)cc2cc(oc12)C1=CN2CCC1CC2 |t:14,(8.58,-12.61,;9.63,-11.47,;9.16,-10,;10.21,-8.86,;9.74,-7.37,;10.77,-6.24,;8.21,-7.04,;7.16,-8.2,;5.65,-8.19,;5.17,-9.65,;6.41,-10.58,;7.65,-9.68,;3.83,-10.42,;3.83,-11.96,;2.5,-12.72,;2.8,-11.58,;2.07,-10.83,;2.5,-9.65,;1.19,-10.42,;1.19,-11.96,)|
C1CN2CCC1C(=C2)c1ccc(o1)-c1ccccc1 |c:7,(8.45,-7.04,;8.45,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;16.43,-5.91,;17.3,-4.66,;18.84,-4.81,;19.49,-6.22,;18.59,-7.48,;17.05,-7.31,)|
CCc1ccc(cc1)-c1ccoc1C1=CN2CCC1CC2 |t:15,(8.34,.86,;8.03,-.65,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,;11.46,-3.73,;11.79,-2.21,;10.63,-1.2,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;9.06,-7.61,;10.56,-8.02,)|
CC(=O)c1ccc(o1)C1=CN2CCC1CC2 |t:9,(17.32,-4.66,;16.43,-5.91,;17.07,-7.33,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
C1CN2CCC1C(=C2)c1cccs1 |c:7,(9.06,-7.61,;10.56,-8.02,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,)|
Brc1ccoc1C1=CN2CCC1CC2 |t:7,(11.46,-3.73,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
Cc1ccc(s1)C1=CN2CCC1CC2 |t:7,(16.43,-5.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
Oc1ccc(cc1)-c1ccoc1C1=CN2CCC1CC2 |t:14,(13.57,-.96,;14.73,-1.97,;14.42,-3.5,;15.56,-4.5,;17.01,-4.02,;17.34,-2.51,;16.18,-1.49,;18.17,-5.05,;19.65,-4.72,;20.44,-6.06,;19.42,-7.2,;18.01,-6.58,;16.66,-7.35,;16.66,-8.89,;15.34,-9.66,;14,-8.89,;14,-7.35,;15.34,-6.58,;14.6,-7.9,;16.08,-8.32,)|
C1CN2CCC1C(=C2)c1ccco1 |c:7,(9.06,-7.61,;10.56,-8.02,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,)|
Brc1cc(c(o1)C1=CN2CCC1CC2)-c1ccccc1 |t:7,(16.43,-5.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,;11.46,-3.73,;10.02,-4.21,;8.87,-3.19,;9.19,-1.68,;10.63,-1.2,;11.79,-2.21,)|
O=C(Nc1ccccc1)c1ccc(o1)C1=CN2CCC1CC2 |t:16,(14.99,-8.16,;14.35,-6.75,;15.25,-5.5,;16.79,-5.66,;17.68,-4.41,;19.19,-4.57,;19.84,-5.97,;18.94,-7.22,;17.42,-7.07,;12.81,-6.61,;12.03,-5.26,;10.55,-5.59,;10.39,-7.12,;11.81,-7.74,;9.06,-7.89,;9.06,-9.43,;7.71,-10.2,;6.38,-9.43,;6.38,-7.89,;7.71,-7.12,;6.97,-8.45,;8.48,-8.86,)|
Cc1ccc(o1)C1=CN2CCC1CC2 |t:7,(16.43,-5.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
COC(=O)c1coc(c1)C1=CN2CCC1CC2 |t:10,(14.42,-.35,;13.81,-1.76,;14.73,-2.99,;16.24,-2.82,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;12.62,-4.75,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
CCc1ccc(o1)C1=CN2CCC1CC2 |t:8,(17.07,-7.33,;16.43,-5.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
CC(=O)c1ccoc1C1=CN2CCC1CC2 |t:9,(11.79,-2.21,;11.46,-3.73,;10.01,-4.21,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
CC(=O)c1coc(c1)C1=CN2CCC1CC2 |t:9,(13.81,-1.76,;14.73,-2.99,;16.24,-2.82,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;12.62,-4.75,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
O=C(Nc1ccccc1)c1coc(c1)C1=CN2CCC1CC2 |t:16,(16.85,-6.68,;15.34,-6.87,;14.42,-5.63,;15.03,-4.21,;14.1,-2.99,;14.7,-1.58,;16.24,-1.39,;17.16,-2.64,;16.56,-4.05,;14.7,-8.28,;15.51,-9.63,;14.48,-10.76,;13.07,-10.14,;13.23,-8.61,;11.74,-10.91,;11.74,-12.45,;10.41,-13.22,;9.06,-12.45,;9.06,-10.91,;10.41,-10.14,;9.67,-11.46,;11.17,-11.88,)|
Cc1coc(c1)C1=CN2CCC1CC2 |t:7,(14.73,-2.99,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;12.62,-4.75,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
COC(=O)c1ccoc1C1=CN2CCC1CC2 |t:10,(10.63,-1.2,;11.79,-2.21,;11.46,-3.73,;10.01,-4.21,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
CCc1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:15,(12.42,.79,;10.95,.31,;10.63,-1.2,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,;11.46,-3.73,;11.79,-2.21,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
COS(=O)(=O)c1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:18,(-3.18,2.28,;-3.5,.77,;-2.34,-.24,;-.96,-.93,;-.89,.22,;-2.67,-1.77,;-4.11,-2.25,;-4.43,-3.76,;-3.28,-4.79,;-1.83,-4.3,;-1.51,-2.77,;-.67,-5.31,;.8,-4.98,;1.61,-6.33,;.58,-7.48,;-.84,-6.84,;-2.17,-7.61,;-2.17,-9.15,;-3.5,-9.92,;-2.75,-8.59,;-4.24,-8.19,;-3.5,-6.84,;-4.85,-7.61,;-4.85,-9.15,)|
N#Cc1coc(c1)C1=CN2CCC1CC2 |t:8,(15.34,-1.58,;14.73,-2.99,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;12.62,-4.75,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
Cc1cc(c(o1)C1=CN2CCC1CC2)-c1ccccc1 |t:7,(16.43,-5.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;9.06,-7.61,;10.56,-8.02,;11.46,-3.73,;11.79,-2.21,;10.63,-1.2,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,)|
Oc1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:14,(16.5,.02,;16.18,-1.49,;14.73,-1.97,;14.42,-3.5,;15.56,-4.5,;17.01,-4.02,;17.34,-2.51,;18.17,-5.05,;19.65,-4.72,;20.44,-6.06,;19.42,-7.2,;18.01,-6.58,;16.66,-7.35,;16.66,-8.89,;15.34,-9.66,;16.08,-8.32,;14.6,-7.9,;15.34,-6.58,;14,-7.35,;14,-8.89,)|
OC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |(5.41,-4.43,;4.65,-5.78,;6.2,-5.78,;6.97,-7.12,;6.97,-4.45,;8.52,-4.1,;8.52,-2.56,;9.86,-1.78,;11.19,-2.56,;11.19,-4.1,;9.86,-4.88,;9.09,-3.78,;9.09,-2.9,;3.1,-5.81,;2.36,-7.19,;.82,-7.2,;.01,-5.88,;.78,-4.52,;2.32,-4.49,;4.65,-7.23,;3.39,-7.96,;3.38,-9.41,;4.64,-10.15,;5.91,-9.42,;5.91,-7.97,)|
CCCCOc1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:18,(14.5,4.3,;14.19,2.79,;12.72,2.31,;12.42,.79,;10.95,.31,;10.63,-1.2,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,;11.46,-3.73,;11.79,-2.21,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
C1CN(CCO1)c1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:20,(10.12,2.84,;9.8,1.35,;10.95,.31,;12.43,.8,;12.74,2.33,;11.58,3.34,;10.63,-1.2,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,;11.46,-3.73,;11.79,-2.21,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;9.06,-7.61,;10.56,-8.02,)|
COC(=O)c1ccc(cc1)-c1ccoc1C1=CN2CCC1CC2 |t:17,(10.95,-.43,;12.11,-1.44,;13.57,-.96,;13.87,.57,;14.73,-1.97,;14.42,-3.5,;15.56,-4.5,;17.01,-4.02,;17.34,-2.51,;16.18,-1.49,;18.17,-5.05,;19.65,-4.72,;20.44,-6.06,;19.42,-7.2,;18.01,-6.58,;16.66,-7.35,;16.66,-8.89,;15.34,-9.66,;16.08,-8.32,;14.6,-7.9,;15.34,-6.58,;14,-7.35,;14,-8.89,)|
N#Cc1ccoc1C1=CN2CCC1CC2 |t:8,(10.31,-2.71,;11.46,-3.73,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
Brc1coc(c1)C1=CN2CCC1CC2 |t:7,(14.73,-2.99,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;12.62,-4.75,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
Cc1ccoc1C1=CN2CCC1CC2 |t:7,(11.46,-3.73,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
C1CN2CCC1C(=C2)c1occc1-c1ccccc1 |c:7,(8.45,-7.04,;8.45,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;13.87,-6.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;11.46,-3.73,;10.02,-4.21,;8.87,-3.19,;9.19,-1.68,;10.63,-1.2,;11.79,-2.21,)|
C1CN2CCC1C(=C2)c1cc(co1)-c1ccccc1 |c:7,(8.45,-7.04,;8.45,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;11.13,-7.04,;11.13,-8.58,;12.46,-6.27,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;14.73,-2.99,;13.81,-1.78,;14.41,-.36,;15.95,-.17,;16.85,-1.42,;16.24,-2.83,)|
C1CN(CCO1)c1ccc(cc1)-c1ccoc1C1=CN2CCC1CC2 |t:20,(5.42,-.11,;6.56,-1.13,;8.03,-.65,;8.34,.87,;7.19,1.89,;5.72,1.4,;9.19,-1.68,;10.63,-1.2,;11.79,-2.21,;11.46,-3.73,;10.02,-4.21,;8.87,-3.19,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
N#Cc1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:15,(11.27,1.83,;10.95,.31,;10.63,-1.2,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,;11.46,-3.73,;11.79,-2.21,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
CCCCc1ccc(o1)C1=CN2CCC1CC2 |t:10,(19.23,-8.87,;18.59,-7.48,;17.07,-7.33,;16.43,-5.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
FC(F)(F)c1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:17,(11.23,1.69,;10.95,.31,;12.36,1.06,;9.92,1.56,;10.63,-1.2,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,;11.46,-3.73,;11.79,-2.21,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;9.06,-7.61,;10.56,-8.02,)|
N#Cc1ccc(cc1)-c1ccoc1C1=CN2CCC1CC2 |t:15,(12.42,.06,;13.57,-.96,;14.73,-1.97,;14.42,-3.5,;15.56,-4.5,;17.01,-4.02,;17.34,-2.51,;16.18,-1.49,;18.17,-5.05,;19.65,-4.72,;20.44,-6.06,;19.42,-7.2,;18.01,-6.58,;16.66,-7.35,;16.66,-8.89,;15.34,-9.66,;14,-8.89,;14,-7.35,;15.34,-6.58,;14.6,-7.9,;16.08,-8.32,)|
CCCCOc1ccc(cc1)-c1ccoc1C1=CN2CCC1CC2 |t:18,(6.33,4.42,;7.49,3.39,;7.19,1.88,;8.34,.86,;8.03,-.65,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,;11.46,-3.73,;11.79,-2.21,;10.63,-1.2,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;8.45,-8.58,;8.45,-7.04,;9.8,-6.27,;9.06,-7.61,;10.56,-8.02,)|
COC(=O)c1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:17,(15.66,2.56,;15.35,1.05,;16.5,.02,;17.95,.5,;16.18,-1.49,;14.73,-1.97,;14.42,-3.5,;15.56,-4.5,;17.01,-4.02,;17.34,-2.51,;18.17,-5.05,;19.65,-4.72,;20.44,-6.06,;19.42,-7.2,;18.01,-6.58,;16.66,-7.35,;16.66,-8.89,;15.34,-9.66,;14,-8.89,;14,-7.35,;15.34,-6.58,;14.6,-7.9,;16.08,-8.32,)|
COC(=O)c1ccc(o1)C1=CN2CCC1CC2 |t:10,(18.86,-4.82,;17.32,-4.66,;16.43,-5.91,;17.07,-7.33,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
Brc1ccc(o1)C1=CN2CCC1CC2 |t:7,(16.43,-5.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
FC(F)(F)OS(=O)(=O)c1cccc(c1)-c1ccoc1C1=CN2CCC1CC2 |t:21,(8.73,2.78,;8.45,1.4,;9.86,2.14,;7.42,2.65,;8.13,-.11,;9.28,-1.13,;10.66,-1.81,;10.75,-.65,;8.96,-2.64,;7.52,-3.12,;7.2,-4.63,;8.35,-5.66,;9.8,-5.18,;10.12,-3.66,;10.95,-6.19,;12.43,-5.85,;13.23,-7.2,;12.2,-8.35,;10.79,-7.71,;9.46,-8.48,;9.46,-10.02,;8.13,-10.79,;8.89,-9.46,;7.39,-9.06,;8.13,-7.71,;6.78,-8.48,;6.78,-10.02,)|
O=C(Nc1ccccc1)c1ccoc1C1=CN2CCC1CC2 |t:16,(11.66,-7.52,;13.13,-7.04,;13.44,-5.52,;12.29,-4.5,;10.82,-4.98,;9.69,-3.96,;9.99,-2.45,;11.45,-1.97,;12.61,-2.99,;14.29,-8.05,;15.76,-7.71,;16.56,-9.06,;15.54,-10.21,;14.13,-9.57,;12.78,-10.34,;12.78,-11.88,;11.45,-12.65,;10.12,-11.88,;10.12,-10.34,;11.45,-9.57,;10.72,-10.92,;12.2,-11.33,)|
N#Cc1ccc(o1)C1=CN2CCC1CC2 |t:8,(17.97,-6.07,;16.43,-5.91,;14.9,-5.75,;14.1,-4.41,;12.62,-4.75,;12.46,-6.27,;13.87,-6.91,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
FC(F)(F)c1ccc(cc1)-c1ccoc1C1=CN2CCC1CC2 |t:17,(6.97,.28,;8.03,-.65,;8.1,.95,;6.43,-.91,;9.19,-1.68,;8.87,-3.19,;10.02,-4.21,;11.46,-3.73,;11.79,-2.21,;10.63,-1.2,;12.62,-4.75,;14.1,-4.41,;14.9,-5.75,;13.87,-6.91,;12.46,-6.27,;11.13,-7.04,;11.13,-8.58,;9.8,-9.35,;10.56,-8.02,;9.06,-7.61,;9.8,-6.27,;8.45,-7.04,;8.45,-8.58,)|
CCCCSc1nsnc1C1CN2CCC1CC2 |(16.46,-2.74,;15.65,-4.05,;14.12,-3.99,;13.3,-5.3,;11.76,-5.24,;10.94,-6.55,;11.52,-7.98,;10.35,-8.98,;9.04,-8.15,;9.4,-6.67,;8.41,-5.49,;6.9,-5.77,;5.93,-4.58,;6.45,-3.12,;7.96,-2.86,;8.95,-4.05,;7.8,-3.47,;7.42,-4.98,)|
[H][C@@]12C[N@@](C[C@@]1([H])c1nsnc1SCCCC)CCC2
CCCCOc1nsnc1C1=CCCN(C)C1 |t:11|
[H][C@@]12CN(C[C@H]1c1nsnc1SCCCC(F)(F)F)CCC2
CN1CCC=C(C1)c1nsnc1SCCCc1cccs1 |c:4|
CCCCSc1nccnc1C1CN2CCC1CC2 |(4.41,-8.01,;5.75,-8.78,;5.74,-10.32,;7.07,-11.09,;7.07,-12.63,;8.4,-13.4,;9.74,-12.65,;11.07,-13.42,;11.07,-14.96,;9.73,-15.71,;8.41,-14.94,;7.07,-15.71,;7.07,-17.25,;5.74,-18.01,;6.28,-16.47,;5,-16.36,;5.74,-14.93,;4.42,-15.71,;4.42,-17.25,)|
CN1CCC=C(C1)c1nsnc1OCCCCC=C |c:4|
[H][C@]12CN(C[C@H]1c1nsnc1SCCCC(F)(F)F)CCC2
CC(C)CCCSc1nsnc1C1CN2CC1CCC2
CCCCCCSc1nccnc1C1CN2CCC1CC2 |(4.09,3.27,;5.44,2.49,;5.44,.95,;6.77,.18,;6.77,-1.36,;8.1,-2.13,;8.1,-3.67,;9.43,-4.44,;10.76,-3.69,;12.09,-4.46,;12.09,-6,;10.76,-6.75,;9.43,-5.98,;8.1,-6.75,;8.1,-8.29,;6.77,-9.05,;7.31,-7.51,;6.03,-7.4,;6.77,-5.97,;5.44,-6.75,;5.44,-8.29,)|
[H][C@]12CN(C[C@@H]1c1nsnc1SCCCC(F)(F)F)CCC2
CCCCCCSc1nsnc1C1=CCCN(CC)C1 |t:13|
CN1CCC=C(C1)c1nsnc1SCCCc1ccccc1 |c:4|
CCCCSc1nsnc1C1CN2CC1CCC2
[H][C@@]12CN(C[C@H]1c1nsnc1SCCC(F)(F)F)CCC2
CCCCSc1nsnc1C1=CCCNC1 |t:11|
[H][C@@]12CN(C[C@@H]1c1nsnc1SCCCC(F)(F)F)CCC2
[H][C@@]12CN(C[C@H]1c1nsnc1SCCCCC(F)(F)F)CCC2
FC(F)(F)CCCSc1nsnc1C1CN2CC1CCC2
CCC[C@@H]1O[C@]2(CN3CCC2C3)CC1=O |TLB:12:5:11:9.8,THB:4:5:11:9.8|
CCC[C@H]1O[C@]2(CN3CCC2C3)CC1=O |TLB:12:5:11:9.8,THB:4:5:11:9.8|
C[C@H]1OCC2(CN3CCC2C3)O1 |TLB:3:4:10:8.7,THB:11:4:10:8.7|
CC1O[C@@]2(CC1=O)CN1CCC2CC1 |wU:3.2,wD:3.3,TLB:2:3:10.9:12.13,THB:4:3:10.9:12.13,(12.07,-3.46,;10.98,-4.57,;9.44,-4.31,;8.74,-5.69,;9.82,-6.79,;11.2,-6.09,;12.58,-6.81,;8.23,-6.76,;6.96,-6.13,;6.96,-4.58,;7.29,-3.34,;7.37,-4.89,;6.27,-5.67,;5.64,-6.81,)|
Cc1noc(n1)C1CN2CCC1C2 |TLB:4:6:12:10.9|
CN1O[C@]2(CN3CCC2C3)CC1=O |TLB:10:3:9:7.6,THB:2:3:9:7.6|
C[C@@H]1O[C@]2(CN3CCC2C3)CC1=O |TLB:10:3:9:7.6,THB:2:3:9:7.6|
CC[C@@H]1O[C@]2(CN3CCC2C3)CC1=O |TLB:11:4:10:8.7,THB:3:4:10:8.7|
CC[C@H]1O[C@]2(CN3CCC2C3)CC1=O |TLB:11:4:10:8.7,THB:3:4:10:8.7|
Cc1cc(\C=C2\CCCNC2)on1
CN1CCC\C(C1)=C\c1cc(C)no1
[#6]-c1cc(\[#6]=[#6]-2\[#6]-[#7]-[#6]-2)on1
Cc1cnoc1\C=C1/CN2CCC1C2
CCc1cc(\C=C2\CN3CCC2CC3)on1 |(8.13,.18,;9.6,.57,;10.68,-.56,;10.43,-2.05,;11.79,-2.79,;11.79,-4.34,;10.44,-5.11,;10.44,-6.65,;9.09,-7.42,;7.77,-6.65,;7.77,-5.11,;9.09,-4.34,;8.32,-5.68,;9.8,-6.07,;12.88,-1.71,;12.2,-.33,)|
COCc1cc(\C=C2\CN3CCC2CC3)on1 |(10.75,.98,;11.53,-.35,;13.06,-.3,;13.84,-1.64,;13.25,-3.03,;14.38,-4.05,;14.42,-5.63,;13.07,-6.43,;13.07,-7.97,;11.72,-8.74,;10.41,-7.97,;10.41,-6.43,;11.72,-5.66,;10.95,-6.97,;12.43,-7.38,;15.7,-3.27,;15.37,-1.76,)|
CC(C)c1cc(\C=C2/CN3CCC2CC3)on1 |(8.47,-10.25,;9.38,-9.02,;10.91,-9.18,;8.74,-7.6,;7.25,-7.28,;7.07,-5.75,;5.74,-4.98,;4.41,-5.75,;4.41,-7.29,;3.06,-8.06,;1.74,-7.29,;1.74,-5.75,;3.06,-4.98,;2.29,-6.32,;3.76,-6.72,;8.48,-5.13,;9.51,-6.27,)|
Cc1cc(on1)C(\F)=C1/CN2CCC1CC2 |(9.38,-9.02,;8.74,-7.6,;7.25,-7.28,;7.07,-5.75,;8.48,-5.13,;9.51,-6.27,;5.74,-4.98,;5.74,-3.44,;4.41,-5.75,;4.41,-7.29,;3.06,-8.06,;3.76,-6.72,;2.29,-6.32,;3.06,-4.98,;1.74,-5.75,;1.74,-7.29,)|
c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl
Cc1cnoc1\C=C1/CN2CCC1CC2 |(6.11,-8.32,;7.25,-7.28,;8.74,-7.6,;9.51,-6.27,;8.48,-5.13,;7.07,-5.75,;5.74,-4.98,;4.41,-5.75,;4.41,-7.29,;3.06,-8.06,;1.74,-7.29,;1.74,-5.75,;3.06,-4.98,;2.29,-6.32,;3.76,-6.72,)|
Cc1noc(\C=C2\CN3CCC2CC3)c1C |(.3,-1.94,;1.33,-3.12,;2.86,-2.97,;3.49,-4.38,;2.33,-5.4,;2.33,-6.96,;1,-7.73,;1,-9.28,;-.35,-10.05,;-1.67,-9.28,;-1.67,-7.73,;-.35,-6.96,;-1.13,-8.3,;.35,-8.7,;1.01,-4.61,;-.39,-5.22,)|
CC(C)c1cc(\C=C2\CN3CCC2CC3)on1 |(10.84,-.75,;10.36,-2.21,;8.87,-2.53,;11.39,-3.38,;11.07,-4.86,;12.39,-5.66,;12.39,-7.2,;11.05,-7.97,;11.05,-9.51,;9.7,-10.28,;8.38,-9.51,;8.38,-7.97,;9.7,-7.2,;8.93,-8.54,;10.41,-8.93,;13.54,-4.63,;12.91,-3.22,)|
Cc1cc(\C=C2\CN3CCC2C3)on1 |THB:4:5:11:9.8|
CN1CC\C(C1)=C\c1cc(C)no1
Cc1cc(\C=C2/CCCNC2)on1
Cc1cc(\C=C2\CCNC2)on1
CCCc1cc(\C=C2\CN3CCC2CC3)on1 |(5.45,2.2,;6.23,.89,;7.77,.92,;8.54,-.43,;7.97,-1.83,;9.11,-2.86,;9.11,-4.41,;7.77,-5.18,;7.77,-6.72,;6.43,-7.49,;5.11,-6.72,;5.11,-5.18,;6.43,-4.41,;5.66,-5.74,;7.13,-6.14,;10.43,-2.06,;10.08,-.56,)|
Cc1cc(\C=C2\CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(13.29,-18.15,;11.87,-18.74,;11.51,-20.23,;9.97,-20.36,;9.64,-21.86,;8.16,-22.32,;8.44,-23.7,;7.07,-23.07,;5.53,-23.73,;5.33,-22.35,;6.81,-21.72,;6.88,-20.07,;7.33,-21.18,;9.38,-18.92,;10.56,-17.93,)|
Cc1cc(\C=C2\CN3CC2CCC3)on1
CCCc1cc(\C=C2/CN3CCC2CC3)on1 |(9.09,-11.66,;8.47,-10.25,;9.38,-9.02,;8.74,-7.6,;7.25,-7.28,;7.07,-5.75,;5.74,-4.98,;4.41,-5.75,;4.41,-7.29,;3.06,-8.06,;1.74,-7.29,;1.74,-5.75,;3.06,-4.98,;2.29,-6.32,;3.76,-6.72,;8.48,-5.13,;9.51,-6.27,)|
CN1CCC\C(C1)=C/c1cc(C)no1
CN1CC\C(C1)=C/c1cc(C)no1
C\C(c1cc(C)no1)=C1\CN2CCC1CC2 |(5.74,-3.44,;5.74,-4.98,;7.07,-5.75,;7.25,-7.28,;8.74,-7.6,;9.38,-9.02,;9.51,-6.27,;8.48,-5.13,;4.41,-5.75,;4.41,-7.29,;3.06,-8.06,;1.74,-7.29,;1.74,-5.75,;3.06,-4.98,;2.29,-6.32,;3.76,-6.72,)|
CN1CCC[C@H]1c1cc(C)no1 |r|
C1CN2CCC1\C(C2)=C\c1ccno1 |(1.74,-5.75,;1.74,-7.29,;3.06,-8.06,;3.76,-6.72,;2.29,-6.32,;3.06,-4.98,;4.41,-5.75,;4.41,-7.29,;5.74,-4.98,;7.07,-5.75,;7.25,-7.28,;8.74,-7.6,;9.51,-6.27,;8.48,-5.13,)|
COCc1cc(\C=C2/CN3CCC2CC3)on1 |(1.38,-6.75,;.75,-5.34,;1.67,-4.12,;1.04,-2.71,;-.45,-2.38,;-.63,-.87,;-1.96,-.07,;-3.29,-.88,;-3.29,-2.42,;-4.64,-3.19,;-5.96,-2.42,;-5.96,-.88,;-4.64,-.11,;-5.41,-1.42,;-3.94,-1.83,;.78,-.24,;1.81,-1.39,)|
CCc1cc(\C=C2/CN3CCC2CC3)on1 |(8.47,-10.25,;9.38,-9.02,;8.74,-7.6,;7.25,-7.28,;7.07,-5.75,;5.74,-4.98,;4.41,-5.75,;4.41,-7.29,;3.06,-8.06,;1.74,-7.29,;1.74,-5.75,;3.06,-4.98,;2.29,-6.32,;3.76,-6.72,;8.48,-5.13,;9.51,-6.27,)|
Cc1cc(\C=C2/CN3CC2CCC3)on1 |TLB:4:5:8:12.10.11|
Cc1cc(\C=C2/CN3CCC2C3)on1 |THB:4:5:11:9.8|
Cc1cc(\C=C2/CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(26.44,-10.99,;26.13,-9.47,;24.73,-8.83,;24.91,-7.3,;23.77,-6.26,;22.3,-6.71,;22.6,-8.11,;21.23,-7.48,;19.68,-8.13,;19.47,-6.75,;20.96,-6.11,;21.02,-4.47,;21.48,-5.59,;26.43,-6.99,;27.19,-8.35,)|
OC(C(=O)OC1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCCNC1)(c1ccccc1)c1ccccc1
CC(CF)N1CCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
CC(C)N1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(Cc2ccc(F)cc2)CC1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(CCF)C1)(c1ccccc1)c1ccccc1
CCN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
CN1CCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
CCN1CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
CN1CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(Cc2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1
CCN1CCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCCN(Cc2ccccc2)C1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(CCF)CC1)(c1ccccc1)c1ccccc1
CCCN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCCN(CCF)C1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCNCC1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(Cc2ccccc2)C1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCCN(CCCF)C1)(c1ccccc1)c1ccccc1
CC(CF)N1CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
CN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(CCCF)CC1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCCN(Cc2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1
CCCN1CCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(CCCF)C1)(c1ccccc1)c1ccccc1
CC(CF)N1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCNC1)(c1ccccc1)c1ccccc1
OC(C(=O)OC1CCN(CCc2ccccc2)CC1)(c1ccccc1)c1ccccc1
CCCN1CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
CN1C2CC(OC(C)=O)C1CC(C2)OC(=O)c1ccc(C)cc1 |TLB:5:4:1:10.12.11,THB:13:11:1:4.3|
CN1C2CC(OC(C)=O)C1CC(=O)C2 |THB:5:4:1:10.13.11,12:11:1:4.3|
CCCCCCCCCC(=O)OC1CC2CC(OC(C)=O)C(C1)N2C |TLB:11:12:23:16.15,THB:17:16:23:22.13.12|
CCCCCCC(=O)OC1CC2CC(OC(C)=O)C(C1)N2C |TLB:8:9:20:13.12,THB:14:13:20:19.10.9|
CC(=O)OC1CC2CC(CC1N2)OC(=O)\C=C/c1ccccc1 |TLB:12:8:11:4.5,THB:3:4:11:9.8.7|
COc1ccc(cc1)C(=O)OC1CC2CC(OC(C)=O)C(C1)N2C |TLB:10:11:22:15.14,THB:16:15:22:21.12.11|
COc1ccc(cc1)S(=O)(=O)OC1CC2CC(OC(C)=O)C(C1)N2C |TLB:11:12:23:16.15,THB:17:16:23:12.22.13|
CN1C2CC(OC(C)=O)C1CC(C2)OC(C)=O |TLB:5:4:1:10.12.11,THB:13:11:1:4.3|
CCCCCCCC(=O)OC1CC2CC(OC(C)=O)C(C1)N2C |TLB:9:10:21:14.13,THB:15:14:21:20.11.10|
CC(=O)OC1CC2NC1CCC2O |TLB:3:4:7:11.9.10,THB:12:11:7:4.5|
CN1C2CC(OC(C)=O)C1CC(C2)OS(=O)(=O)c1cccc(C)c1 |TLB:5:4:1:11.10.12,THB:13:11:1:4.3|
CCC(=O)OC1CC2CC(CC1N2C)OC(=O)CC |TLB:14:9:12:5.6,THB:4:5:12:10.8.9|
CCCC(=O)OC1CC2CC(OC(C)=O)C(C1)N2C |TLB:5:6:17:10.9,THB:11:10:17:16.7.6|
CN1C2CC(OC(C)=O)C1CCC2 |THB:5:4:1:10.12.11|
CN1C2CC(OC(C)=O)C1CC(C2)OS(=O)(=O)c1ccccc1 |TLB:5:4:1:11.10.12,THB:13:11:1:4.3|
CCCCCC(=O)OC1CC2CC(CC1N2C)OC(=O)CCCCC |TLB:17:12:15:8.9,THB:7:8:15:13.11.12|
CN1C2CC(O)C1CC(=O)C2 |TLB:0:1:3.4:7.10.8,THB:9:8:1:3.4,5:4:1:7.10.8|
CN1C2CC(OC(C)=O)C1CC(C2)OC(=O)\C=C/c1ccccc1 |TLB:5:4:1:10.12.11,THB:13:11:1:4.3|
CC(=O)OC1CC2CCCC1N2 |TLB:3:4:11:9.8.7|
CN1C2CC(OC(C)=O)C1CC(C2)OS(=O)(=O)c1ccc(C)cc1 |TLB:5:4:1:11.10.12,THB:13:11:1:4.3|
CN1C2CC(OC(C)=O)C1CC(C2)OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O |TLB:5:4:1:11.10.12,THB:13:11:1:4.3|
CCCCCC(=O)OC1CC2CC(OC(C)=O)C(C1)N2C |TLB:7:8:19:12.11,THB:13:12:19:18.9.8|
CN1C2CCC1CC(C2)OC(C)=O |THB:9:7:1:3.4|
CN1C2CC(OC(C)=O)C1CC(Cl)C2 |TLB:5:4:1:10.13.11,THB:12:11:1:4.3|
CN(CC=C)C1(CCCCC1)c1ccccc1
C=CCN(CC=C)C1(CCCCC1)c1ccccc1
CCN(CC=C)C1(CCCCC1)c1ccccc1
C=CCNC1(CCCCC1)c1ccccc1
c1ccc(cc1)C2(CCCCC2)N3CCCCC3
CCC1(CC)CC(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)OC1=O
CN1CCN(CC1)C1=Nc2ccccc2N(C=O)c2ccncc12 |t:8|
CN1CCN(CC1)C1=Nc2cccnc2Nc2ccc(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cccnc2Nc2cc(Cl)ccc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2cnccc2Nc2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(Cl)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cccnc2Nc2ccc(F)cc12 |t:8|
CN1CCN(CC1)C1=Nc2ccccc2N(C=O)c2ncccc12 |t:8|
CN1CCN(CC1)C1=Nc2cccnc2Nc2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2ccccc2Nc2ncccc12 |t:8|
CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
CN1CCN(CC1)C1=Nc2cccnc2N(C)c2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2ccccc2Nc2ccncc12 |t:8|
CN1CCN(CC1)C1=Nc2cccnc2N(C=O)c2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2cccnc2Nc2ccc(Cl)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(C)cnc2Nc2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Sc2ccccc12 |t:8|
C[C@]12N[C@H](Cc3ccc(cc13)N=C=S)c1ccccc21
C[C@]12NC(Cc3ccccc13)c1ccccc21
C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
CCCN(c1ccncc1)n1ncc2ccccc12
CCCN(c1ccncc1)n1cc(C=O)c2ccccc12
COc1ccc2n(Nc3ccncc3)ccc2c1
CCCN(c1cc(Cl)ncn1)n1ccc2ccccc12
OC(=O)\C=C\C(O)=O.CCCN(c1ccnc2cc(Cl)ccc12)n1ccc2ccccc12
c1ccc2c(c1)c(c3c(n2)CCCC3)N
CCCN(c1ccncc1)n1c(C)cc2ccccc12
CN(c1ccncc1)n1ccc2cc(Br)ccc12
CCCN(c1ccncc1)n1cc(C)c2ccccc12
N(c1ccncc1)n1ncc2ccccc12
CCCN(c1ccncc1)n1cccn1
CCCN(c1ccncc1)n1c2ccccc2c2ccccc12
CCCN(c1ccncc1)n1ccc2cc(Br)ccc12
CCCCN(c1ccncc1)n1ccc2ccccc12
CCCN(c1ccncc1)n1ccc2cc(Cl)ccc12
CN(c1ccncc1)n1ccc2cc(ccc12)[N+]([O-])=O
CCCN(c1ccncc1)n1cc2ccccc2n1
CCCN(c1ccncc1)n1ccc2ccccc12
CCN(c1ccncc1)n1ccc2ccccc12
Clc1ccc2n(Nc3ccncc3)ccc2c1
C(c1ccncc1)n1ccc2ccccc12
CCCN(c1[nH]cnc2ncnc12)n1ccc2ccccc12
CCCN(c1ccncc1)n1cc(C#N)c2ccccc12
CCCN(c1ccncc1)n1cc(C(C)=O)c2ccccc12
N(c1ccncc1)n1ccc2ccccc12
CCCN(c1ccncc1)n1ccc2cc(OC)ccc12
C=CCN(c1ccncc1)n1ccc2ccccc12
CCCN(c1ccncc1)n1cc(CC)c2ccccc12
CC(C)N(c1ccncc1)n1ccc2ccccc12
[H][C@@]12O[C@@]1([H])[C@]1([H])C[C@@H](C[C@@]2([H])N1C)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:14:8:12:1.3,2:1:12:8.7.9,2:3:12:8.7.9|
C#CCN(c1ccncc1)n1ccc2ccccc12
N(c1ccncc1)n1c2ccccc2c2ccccc12
CN(c1ccncc1)n1ccc2ccccc12
Cc1cn(Nc2ccncc2)c2ccccc12
CCCC(c1ccncc1)n1ccc2ccccc12
Cc1cc2ccccc2n1Nc1ccncc1
N(c1ccncc1)n1cccn1
[O-][N+](=O)c1ccc2n(Nc3ccncc3)ccc2c1
Brc1ccc2n(Nc3ccncc3)ccc2c1
N(c1ccncc1)n1cc2ccccc2n1
CCCN(c1ccncn1)n1ccc2ccccc12
C[N+](C)(CC#CCOC1=NOCC1)Cc1ccc(cc1)N=Nc1ccccc1
C[N+](C)(CC#CCOC1=NOCC1)Cc1cc(F)c(N=Nc2c(F)cccc2F)c(F)c1
Cc1cc(C[N+](C)(C)CC#CCOC2=NOCC2)ccc1N=Nc1ccc(C[N+](C)(C)CC#CCOC2=NOCC2)cc1
C[N+](C)(CC#CCOC1=NOCC1)Cc1cc(F)c(N=Nc2c(F)cc(C[N+](C)(C)CC#CCOC3=NOCC3)cc2F)c(F)c1
[H][C@@]12CC[C@H](N3CCCC3)[C@@]1(C)CC[C@]1([H])c3ccc(OCCCN4CCCC4)cc3CC[C@@]21[H] |r|
[H][C@@]12CC[C@H](C(=O)N3CCCC3)[C@@]1(C)CC[C@]1([H])c3ccc(OCCCN4CCC[C@H]4C)cc3CC[C@@]21[H] |r|
[H][C@@]12[C@H](CC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(OCCCN4CCC[C@H]4C)cc3CC[C@@]21[H])C(=O)NCC |r|
[H][C@@]12[C@H](CC[C@@]1(C)CC[C@]1([H])c3ccc(OCCCN4CCC[C@H]4C)cc3CC[C@@]21[H])C(=O)NCC1CCC1 |r|
[H][C@@]12CC[C@H](N3CCCC3)[C@@]1(C)CC[C@]1([H])c3ccc(OCCCN4CCCC4=O)cc3CC[C@@]21[H] |r|
COc1ccc2c(c1)[nH]c1c(C)nccc21
CC1=NCCc2c1[nH]c1ccccc21 |t:1|
COc1ccc2c3CCNCc3[nH]c2c1
COc1ccc2[nH]c3c(CCN=C3C)c2c1 |c:11|
COc1ccc2cccc(N3CCN(CCCCn4ncc(=O)n(C)c4=O)CC3)c2c1
COc1cccc(c1)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
CC(=O)Nc1cccc(c1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1
CCCN1[C@@H](Cc2cncn2C)COC1=O
CC(CN=O)CC#CCN1CCCC1
CN(C)CC#CCC\C(C)=N\O
CC(=O)CCC#CCN1CCCC1
CN(CC#CCN1CCCC1)C(C)=O
C\C(CCC#CCN1CCCC1)=N/O
CC(CC#CCN1CCCC1)C(C)=O
CC(CN=O)CC#CCN(C)C
CC(CC#CCN(C)C)C(C)=O
CN(C)CC#CCN(C)C(C)=O
CN(C)CC#CCCC(C)=O
C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
CCCCOc1nonc1C1=CCCN(C)C1 |t:11|
CCCCCCOc1nonc1C1=CCCN(C)C1 |t:13|
CCCCOc1nscc1C1=CCCN(C)C1 |t:11|
CCCCOc1noc(C)c1C1=CCCN(C)C1 |t:12|
CCCCOc1cscc1C1=CCCN(C)C1 |t:11|
CCCCCCOc1nscc1C1=CCCN(C)C1 |t:13|
CCCCCCOc1c(nsn1)C2=CCCN(C2)C
CCCCCCOc1cscc1C1=CCCN(C)C1 |t:13|
CC(O\N=C1/CN2CCC1C2)C#C |THB:3:4:10:8.7|
C#CCCCO\N=C1/CN2CCC1C2 |THB:6:7:13:11.10|
C=CCC#CCO\N=C1/CN2CCC1C2 |THB:7:8:14:12.11|
CC#CCC#CCO\N=C1/CN2CCC1C2 |THB:8:9:15:13.12|
CCCC#CCO\N=C1/CN2CCC1C2 |THB:7:8:14:12.11|
C#CCCO\N=C1/CN2CCC1C2 |THB:5:6:12:10.9|
CC#CCO\N=C1/CN2CCC1C2 |THB:5:6:12:10.9|
CCCO\N=C1/CN2CCC1C2 |THB:4:5:11:9.8|
C#C\C=C\CO\N=C1/CN2CCC1C2
C#CCC#CCC#CCO\N=C1/CN2CCC1C2
C(O\N=C1/CN2CCC1C2)C#Cc1ccccc1
C#CCC#CCO\N=C1/CN2CCC1C2
CO\N=C1/CN2CCC1C2
C#CCO\N=C1/CN2CCC1C2
CCO\N=C1/CN2CCC1C2 |THB:3:4:10:8.7|
Nc1noc(n1)C1CN2CCC1C2 |THB:4:6:12:10.9|
O\N=C1/CN2CCC1C2 |THB:1:2:8:6.5|
C1CC(C1)O\N=C1/CN2CCC1C2 |THB:5:6:12:10.9|
CC(C)(C)O\N=C1/CN2CCC1C2 |THB:5:6:12:10.9|
CC(C)O\N=C1/CN2CCC1C2 |THB:4:5:11:9.8|
COCC#CCO\N=C1/CN2CCC1C2 |THB:7:8:14:12.11|
CCCCC#CCO\N=C1/CN2CCC1C2 |THB:8:9:15:13.12|
CCC#CCO\N=C1/CN2CCC1C2 |THB:6:7:13:11.10|
C[Si]1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc12
CN1c2cccc3cccc(N(CCN4CCC(Cc5c[nH]c6ccc(F)cc56)CC4)S1(=O)=O)c23
C[Si]1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)C(=O)c2ccccc12
CC1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)C(=O)c2ccccc12
Fc1ccc2[nH]cc(CC3CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC3)c2c1
Fc1ccc2[nH]cc(CC3CCN(CCNS(=O)(=O)c4ccccc4)CC3)c2c1
CN(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccccc1
Fc1ccc2[nH]cc(CC3CCN(CCN4Cc5ccccc5S4(=O)=O)CC3)c2c1
Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)Cc5ccccc45)CC3)c2c1
Fc1ccc2[nH]cc(CC3CCN(CCn4c5cccc6cccc([nH]c4=O)c56)CC3)c2c1
Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)c5cccc6cccc(C4=O)c56)CC3)c2c1
Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)Nc5ccccc5S4(=O)=O)CC3)c2c1
Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)C5(CC5)c5ccccc45)CC3)c2c1
COc1nc2cccc3cccc(n1CCN1CCC(Cc4c[nH]c5ccc(F)cc45)CC1)c23
Fc1ccc2[nH]cc(CC3CCN(CCN4C(=O)CSc5ccccc45)CC3)c2c1
Cn1c(=O)n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2ccccc2c1=O
OC1=CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc12 |t:1|
Fc1ccc2[nH]cc(CC3CCN(CCN4c5cccc6cccc(NS4(=O)=O)c56)CC3)c2c1
COc1ccccc1C(=O)C1=CN2CCC1CC2 |t:11,(11.44,1.23,;12.79,.47,;12.79,-1.08,;14.12,-1.83,;14.15,-3.38,;12.82,-4.16,;11.48,-3.39,;11.46,-1.85,;10.13,-1.1,;10.13,.44,;8.8,-1.87,;8.83,-3.41,;7.49,-4.18,;7.54,-2.92,;8.2,-2.46,;7.49,-1.1,;6.16,-1.87,;6.16,-3.41,)|
CC(=O)c1ccc(s1)C1=CN2CCC1CC2 |t:9,(13.7,-5.74,;13.05,-4.33,;13.97,-3.09,;11.53,-4.19,;10.74,-2.85,;9.24,-3.18,;9.1,-4.71,;10.5,-5.33,;7.77,-5.49,;7.79,-7.04,;6.44,-7.81,;5.11,-7.04,;5.11,-5.49,;6.44,-4.72,;7.16,-6.08,;6.51,-6.55,)|
COc1ccccc1C(O)C1=CN2CCC1CC2 |t:11,(14.36,.8,;15.7,.04,;15.7,-1.5,;17.05,-2.27,;17.05,-3.82,;15.72,-4.59,;14.39,-3.83,;14.38,-2.29,;13.03,-1.53,;13.03,.02,;11.71,-2.3,;11.72,-3.86,;10.39,-4.63,;9.06,-3.86,;9.06,-2.31,;10.39,-1.53,;11.11,-2.88,;10.45,-3.37,)|
C1CN2CCC1C(C2)=C1c2ccccc2-c2ccccc12 |(7.74,-3.42,;7.74,-4.98,;9.08,-5.75,;9.13,-4.49,;9.79,-4.01,;9.08,-2.65,;10.4,-3.42,;10.42,-4.98,;11.73,-2.63,;13.14,-3.26,;13.62,-4.72,;15.13,-5.03,;16.16,-3.88,;15.67,-2.42,;14.17,-2.11,;13.37,-.77,;13.84,.7,;12.81,1.83,;11.3,1.49,;10.84,.04,;11.87,-1.1,)|
O=Cc1ccc(s1)C1=CN2CCC1CC2 |t:8,(13.96,-3.07,;13.05,-4.33,;11.51,-4.17,;10.74,-2.84,;9.24,-3.16,;9.08,-4.7,;10.48,-5.33,;7.76,-5.48,;7.77,-7.04,;6.44,-7.81,;6.5,-6.55,;7.15,-6.06,;6.44,-4.71,;5.11,-5.48,;5.11,-7.04,)|
OC1(c2ccccc2-c2ccccc12)C1=CN2CCC1CC2 |t:17,(4.76,-1.6,;6.09,-2.37,;6.72,-.97,;6.14,.44,;7.05,1.68,;8.57,1.5,;9.18,.09,;8.27,-1.15,;8.57,-2.67,;9.88,-3.45,;9.86,-4.99,;8.53,-5.74,;7.19,-4.95,;7.22,-3.4,;4.76,-3.16,;4.78,-4.71,;3.45,-5.48,;3.49,-4.22,;4.15,-3.74,;3.45,-2.39,;2.11,-3.16,;2.11,-4.71,)|
OC1(C2=CN3CCC2CC3)c2ccccc2CCc2ccccc12 |t:2,(8.36,-5.18,;9.69,-5.95,;8.36,-6.72,;8.38,-8.28,;7.05,-9.05,;7.09,-7.79,;7.75,-7.3,;7.05,-5.95,;5.71,-6.72,;5.71,-8.28,;9.71,-4.4,;8.3,-3.84,;8.08,-2.32,;9.29,-1.36,;10.71,-1.95,;10.93,-3.47,;12.44,-3.83,;13.07,-5.22,;12.39,-6.62,;13.41,-7.75,;12.94,-9.24,;11.44,-9.55,;10.39,-8.4,;10.87,-6.93,)|
Cc1ccccc1S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C
Cc1nc2cnccc2n1-c1ccc(OCc2cccc(\C=C\c3ccc4ccc(Cl)cc4n3)c2)cc1
Cc1nc2cnccc2n1-c1ccc(OCc2cccc(\C=C\c3nc4cc(F)ccc4s3)c2)cc1
CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(CO)cc12 |t:8|
Cc1cc2c(Nc3ccccc3N=C2N2CC[N+](C)([O-])CC2)s1 |c:13|
Cc1cc2c(Nc3ccccc3N=C2N2CCNCC2)s1 |c:13|
C[N+](C)(C)CC#CCN1OCCC1=O
O=C1CCON1CC#CCN1CCCC1
CN(C)CC#CCN1OCCC1=O
C(OC1=NOCC1)C#CCN1CCCC1 |t:2|
[#6]-[#6]-[#6]-[#6][P+]([#6]-[#6]-[#6]-[#6])([#6]-[#6]-[#6]-[#6])[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](\[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
C(Oc1nsnc1[C@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1
CN1CCC=C(C1)c1nsnc1OCC#Cc1ccccc1 |c:4|
C(Oc1nsnc1[C@H]1CN2CC[C@@H]1C2)C#Cc1ccccc1 |r,TLB:6:7:11.10:13|
COc1nsnc1C1=CCCN(C)C1 |t:8|
CCCCCOc1nsnc1C1=CCCN(C)C1 |t:12|
CN1CCC=C(C1)c1nsnc1OCCCc1ccccc1 |c:4|
[H][C@@]12CC[N@@](C[C@@H]1c1nsnc1OCCCCCC)C2
CN1CCC=C(C1)c1nsnc1OCc1ccccc1 |c:4|
[H][C@@]12CC[N@@](C[C@H]1c1nsnc1OCCCCCC)C2
C(Oc1nsnc1[C@@H]1CN2CC[C@H]1C2)C#Cc1ccccc1
C(Oc1nsnc1[C@@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1
[H][C@@]12CC[N@@](C[C@@H]1c1nsnc1SCCCc1ccccc1)C2
[H][C@]12C[N@](C[C@@H]1c1nsnc1SCCCc1ccccc1)CCC2
C(Oc1nsnc1C1CN2CCC1CC2)C#Cc1ccccc1 |(14.79,-5.45,;13.26,-5.32,;12.37,-6.6,;12.89,-8.07,;11.66,-9,;10.38,-8.12,;10.82,-6.64,;9.88,-5.4,;8.44,-5.96,;7.22,-5.01,;8.49,-3.99,;8.96,-4.86,;10.1,-3.86,;8.91,-2.91,;7.44,-3.72,;15.47,-6.86,;16.24,-8.18,;16.99,-9.52,;18.54,-9.52,;19.29,-10.85,;18.51,-12.2,;16.98,-12.2,;16.22,-10.85,)|
C(Oc1nsnc1[C@H]1CN2CCC1C2)C#Cc1ccccc1
C(Sc1nsnc1[C@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1
COc1cccc(c1)C#CCO\N=C1/CN2CCC1C2
[H][C@]12C[N@](C[C@H]1c1nsnc1SCCCc1ccccc1)CCC2
CCCCCCCOc1nsnc1C1=CCCN(C)C1 |t:14|
C(Oc1nsnc1C12CN3CC1C2C3)C#Cc1ccccc1
CCCOc1nsnc1C1=CCCN(C)C1 |t:10|
CCCCCCCCOc1nsnc1C1=CCCN(C)C1 |t:15|
CN1CCC=C(C1)c1nsnc1OCCCCc1ccccc1 |c:4|
C(CSc1nsnc1C1CN2CCC1CC2)Cc1ccccc1 |(1.52,2.86,;.85,4.27,;-.68,4.4,;-1.57,3.12,;-1.05,1.66,;-2.27,.73,;-3.54,1.61,;-3.11,3.08,;-4.04,4.31,;-5.55,4.12,;-6.49,5.36,;-5.36,5.1,;-4.53,5.88,;-3.43,5.75,;-4.36,6.97,;-5.89,6.78,;3.06,2.73,;3.71,1.34,;5.25,1.21,;5.92,-.17,;5.03,-1.45,;3.49,-1.32,;2.84,.09,)|
[H][C@]12C[N@](C[C@H]1c1nsnc1OCCCCCC)CCC2
[H][C@]12C[N@](C[C@@H]1c1nsnc1OCCCCCC)CCC2
CCCCCCOc1nsnc1C1CN2CCC1CC2 |(14.95,-12.38,;14.22,-11.01,;12.68,-10.94,;11.97,-9.56,;10.43,-9.5,;9.72,-8.13,;8.18,-8.07,;7.36,-9.37,;7.92,-10.78,;6.73,-11.78,;5.43,-10.94,;5.8,-9.46,;4.83,-8.26,;3.54,-9.08,;2.17,-8.39,;3.19,-7.15,;3.83,-7.92,;4.77,-6.73,;3.41,-6.02,;2.13,-7.08,)|
[H][C@@]12CC[N@@](C[C@H]1c1nsnc1SCCCc1ccccc1)C2
CN1CCC=C(C1)c1nsnc1OCCc1ccccc1 |c:4|
CN1CCC=C(C1)c1nsnc1SCCc1ccccc1 |c:4|
C(Sc1nsnc1[C@@H]1C[N@@]2CC[C@H]1C2)C#Cc1ccccc1
CCOc1nsnc1C1=CCCN(C)C1 |t:9|
CN1CCC=C(C1)c1nsnc1SCc1ccccc1 |c:4|
C(Sc1nsnc1[C@@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(Cl)cc-12 |c:15|
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]-[#6]-c2ccccc-12
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2cccn2-[#6]-[#6]-c2ccc(cc-12)-[#6](-[#8])=O
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2cccn2-[#6]=[#6]-c2ccc(cc-12)C#N |c:15|
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2cccn2-[#6]-[#6]-c2ccc(cc-12)C#N
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]-[#6]-c2ccc(Cl)cc-12
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(-[#16]C(F)(F)F)cc-12 |c:15|
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]-[#6]-c2ccc(-[#16]C(F)(F)F)cc-12
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]-[#6]-c2ccc(Br)cc-12
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccccc-12 |c:15|
c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(cc-12)-[#6](-[#8])=O |c:15|
[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(Br)cc-12 |c:15|
CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
CC(C)Oc1noc2CC[S+](C)Cc12
C[S+]1CCc2on(C)c(=O)c2C1
COC(=O)C1=CCC[S+](C)C1 |t:4|
CCOC(=O)C1=CCC[S+](C)C1 |t:5|
COc1noc2CC[S+](C)Cc12
COc1noc2CCN(C)Cc12
COc1noc2CCSCc12
COc1noc2CC[N+](C)(C)Cc12
CCOc1noc2CC[S+](C)Cc12
C[S+]1CCc2onc(OCC#C)c2C1
Cn1oc2CCSCc2c1=O
CCn1cnc2c1Nc1ccc(F)cc1N=C2N1CCN(C)CC1 |c:17|
CN1CNC2=Nc3ccc(F)cc3N=C(C12)N1CCN(C)CC1 |c:14,t:4|
CCn1nc2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)c2n1 |t:14|
CN1CCN(CC1)C1=Nc2ccccc2Nc2nn(C)nc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c1ncn2C1CCCCC1 |t:8|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c1ncn2C |t:8|
CCn1nc2Nc3ccc(Cl)cc3N=C(N3CCN(C)CC3)c2n1 |t:14|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)nc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(Br)ccc2Nc2nn(C)nc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2nn(C)nc12 |t:8|
CC1N=C2Nc3ccc(F)cc3N=C(C2N1C)N1CCN(C)CC1 |c:13,t:2|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2sc(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(ccc2Nc2nn(C)nc12)C(F)(F)F |t:8|
CN1CCN(CC1)C1=Nc2cc(Cl)c(Cl)cc2Nc2nn(C)nc12 |t:8|
CN1CCN(CC1)C1=Nc2cccc(Cl)c2Nc2nn(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(Br)ccc2Nc2nn(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2nn(cc12)C1CCCC1 |t:8|
Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(CC3CC3)CC2)n1 |c:14|
Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(CCO)CC2)n1 |c:14|
CN1CCN(CC1)C1=Nc2cc(ccc2Nc2nn(C)cc12)S(C)(=O)=O |t:8|
CN(C)CCNC1=Nc2cc(F)ccc2Nc2nn(C)cc12 |t:6|
Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCNCC2)n1 |c:14|
CN1CCN(CC1)C1=Nc2cc(Cl)c(Cl)cc2Nc2nn(C)cc12 |t:8|
CCn1cc2c(Nc3cc(Cl)c(Cl)cc3N=C2N2CCN(C)CC2)n1 |c:16|
CCn1cc2c(Nc3ccc(Cl)cc3N=C2N2CCN(C)CC2)n1 |c:15|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(Cc3ccccc3)cc12 |t:8|
CCCCCCn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)n1 |c:19|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)c(c12)-c1ccccc1 |t:8|
CN1CCN(CC1)C1=Nc2ccc(C)cc2Nc2nn(C)cc12 |t:8|
CCCn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)n1 |c:16|
CC(C)Cn1cc2c(Nc3ccc(Cl)cc3N=C2N2CCN(C)CC2)n1 |c:17|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(cc12)-c1ccccc1 |t:8|
CCn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)n1 |c:15|
Cn1cc2c(Nc3ccc(Cl)cc3N=C2N)n1 |c:14|
CN1CCN(CC1)C1=Nc2cc(ccc2Nc2nn(C)cc12)C(=O)c1ccccc1 |t:8|
CN1CCN(CC1)C1=Nc2ccc(F)cc2Nc2nn(C)cc12 |t:8|
Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCN(Cc3ccccc3)CC2)n1 |c:14|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)c(C)c12 |t:8|
CCOC(=O)N1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)cc12 |t:12|
Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCOCC2)n1 |c:14|
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2nn(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(ccc2Nc2nn(C)cc12)C(F)(F)F |t:8|
CC(C)n1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)n1 |c:16|
CN1CCN(CC1)C1=Nc2cc(F)c(F)cc2Nc2nn(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2c(Cl)cccc2Nc2nn(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c(C)nn(C)c12 |t:8|
Cn1cc2c(Nc3ccc(F)cc3N=C2N2CC[N+](C)([O-])CC2)n1 |c:14|
Cn1cc2c(Nc3ccc(F)cc3N=C2N2CCCCC2)n1 |c:14|
CN1CCN(CC1)C1=Nc2ccc(Cl)cc2Nc2nn(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2ccccc2Nc2nn(C)cc12 |t:8|
CCCCCCCCCCn1cc2c(Nc3ccc(Cl)cc3N=C2N2CCN(C)CC2)n1 |c:23|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2nn(C)cc12 |t:8|
CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cnn2C |t:8|
NC(=O)c1cc[n+](COC[n+]2ccccc2CN=O)cc1
COC[n+]1ccn(C)c1CN=O
Cn1cc[n+](COCCCc2ccccc2)c1CN=O
Cn1cc[n+](COCc2cccc3ccccc23)c1CN=O
CC(OC[n+]1ccn(C)c1CN=O)C(C)(C)C
C[n+]1ccccc1CN=O
CN(CC#CCN1CCCC1)C(=O)CCCCCCCNC(=O)OC(C)(C)C
CN(CC#CCN1CCCC1)C(=O)CCCCCCN
CN(CC#CCN1CCCC1)C(=O)CCCCCCNC(=O)OC(C)(C)C
CN(CC#CCN1CCCC1)C(=O)CCCCCCCN
CN1CC2CC1CC(C2)OC(C)=O |THB:9:7:1.2:4,0:1:4:6.7.8|
CC(C(=O)OC1CC2CC(C1)N(Cc1ccccc1)C2)(c1ccccc1)c1ccccc1 |TLB:4:5:11.19:8,THB:12:11:8:10.5.6|
[H][C@]12CN([C@H](C)c3ccccc3)[C@]([H])(C1)C[C@@H](C2)OC(C)=O |r,TLB:4:3:14:15.16.17,18:16:3.2:14|
CN1CC2CC1CC(C2)OC(=O)C(C)(c1ccccc1)c1ccccc1 |TLB:9:7:1.2:4,THB:0:1:4:6.7.8|
CN1CC2CC1CC(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 |THB:9:7:1.2:4,0:1:4:6.7.8|
CN1CC2CC1CC(C2)OC(=O)C(c1ccccc1)c1ccccc1 |THB:9:7:1.2:4,0:1:4:6.7.8|
CC(N1C[C@H]2C[C@@H]1C[C@@H](C2)OC(C)=O)c1ccccc1 |r,TLB:1:2:5:7.8.9,10:8:2.3:5|
CC(N1CC2CC1C[C@H](C2)OC(C)=O)c1ccccc1 |TLB:1:2:5:7.8.9,10:8:2.3:5|
CCCCCN1CC[C@]2(C)[C@H](C)C1Cc1ccc(O)cc21 |TLB:4:5:10:20.14.13,THB:19:20:10:5.7.6|
CN(CCN1CCCC1)CCc1cc(Cl)c(Cl)cc1I
FCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
FCCCN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N\C(NC2CCCCC2)=[NH+]\C2CCCCC2)cc1
CN1CCC[C@@H]1c1cncc(c1)C#C |r|
CCc1cncc(c1)C1CCCN1C
CN1CCCC1c1cncc(c1)C#C
CN1CCC[C@H]1c1cncc(c1)C#C
CN1CCCC1c1cncc(Br)c1
Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F
OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4Cl)NC(=O)C5
O=C(OCc1ccccc1)C1CNC=NC1
CCOC(=O)C1CNC=NC1 |c:8|
COC(=O)C1CNC=NC1 |c:7|
CC(C)OC(=O)C1CNC=NC1
O=C(OCC#C)C1CNC=NC1 |c:9|
CCCOC(=O)C1CNC=NC1
CC(=O)OC1CNC=NC1
[H][C@@]12CC[N@@](C[C@@H]1\C=N\OCC)C2
CO\N=C\C1CN2CCC1CC2 |(11.77,-1.61,;11.79,-3.15,;10.45,-3.94,;10.43,-5.49,;9.09,-6.26,;9.09,-7.8,;7.77,-8.56,;6.44,-7.8,;6.44,-6.26,;7.77,-5.48,;7.26,-6.79,;8.2,-7.37,)|
[H][C@@]12CC[N@@](C[C@@H]1\C(C)=N\OC)C2
CO\N=C\C12CCN(C1)CCC2
CO\N=C(/C)C12CCN(C1)CCC2
[H][C@@]12CC[N@@](C[C@@H]1\C=N\OCC#C)C2
CO\N=C(/C)C1CN2CCC1CC2 |(8.99,-3.49,;9.01,-5.03,;7.67,-5.82,;7.66,-7.37,;8.93,-8.12,;6.32,-8.14,;6.32,-9.68,;4.99,-10.44,;3.66,-9.68,;3.66,-8.14,;4.99,-7.36,;4.47,-8.67,;5.41,-9.25,)|
COC(=O)C1CN2CCC1CC2 |(14.24,-8.88,;14.24,-7.38,;13.17,-6.31,;13.15,-4.81,;11.84,-7.09,;11.84,-8.63,;10.5,-9.41,;11.11,-8.13,;10.09,-7.8,;10.5,-6.32,;9.19,-7.09,;9.19,-8.63,)|
CO\N=C\C12CCN(CC1)C2
CO\N=C(/C)C12CCN(CC1)C2
CO\N=C\[C@H]1C[N@@]2CC[C@H]1C2
[H][C@@]12CC[N@@](C[C@@H]1\C(CC)=N\OC)C2
[H][C@@]12CC[N@@](C[C@@H]1\C=N\OCCCC)C2
[H][C@@]12CC[N@@](C[C@@H]1\C=N\OCCC)C2
CO\N=C(/Br)C12CCN(C1)CCC2
CO\N=C(/C#N)[C@H]1CN2CCC1C2
[H][C@@]12CC[N@@](C[C@@H]1\C(Br)=N\OC)C2
CO\N=C(/Cl)C12CCN(C1)CCC2
CO\N=C(/C#N)C12CCN(CC1)C2
CO\N=C(/F)C12CCN(CC1)C2
[H][C@@]12CC[N@@](C[C@@H]1\C(Cl)=N\OC)C2
[H][C@@]12CC[N@@](C[C@@H]1\C(F)=N\OC)C2
CO\N=C(/F)C12CCN(C1)CCC2
CO\N=C(/Br)C12CCN(CC1)C2
CO\N=C(/C#N)C12CCN(C1)CCC2
CO\N=C(/Cl)C12CCN(CC1)C2
O[C@H]1CCN(CC#CCN2CCCC2)C1=O
O[C@@H]1CCN(CC#CCN2CCCC2)C1=O
O[C@H]1CN(CC#CCN2CCCC2)C(=O)C1
O[C@H]1CCN(CC#CCN2CCCC2=O)C1
O[C@@H]1CN(CC#CCN2CCCC2)C(=O)C1
O[C@@H]1CCN(CC#CCN2CCCC2=O)C1
CNC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
CCCCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
CCCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
CCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
CC(C)OC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
COC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc21
[H][C@@]12CC[N@@](C[C@@H]1c1cnnc(OC)n1)C2
[H][C@@]12CC[N@@](C[C@@H]1c1cnnc(N)n1)C2
Cc1nncc(n1)C12CCN(C1)CCC2
[H][C@@]12CC[N@@](C[C@@H]1c1cnnc(SC)n1)C2
CCOc1oc(nc1C)C1=CCCN(C)C1 |t:10|
CCCCc1nc(oc1OC)C1=CCCN(C)C1 |t:12|
COc1oc(nc1C)C1=CCCN(C)C1 |t:9|
COc1oc(nc1CC(C)C)C1=CCCN(C)C1 |t:12|
CCCOc1oc(nc1C(C)CC)C1=CCCN(C)C1 |t:14|
CCc1nc(oc1OC)C1=CCCN(C)C1 |t:10|
CCCCCCOc1oc(nc1C(C)CC)C1=CCCN(C)C1 |t:17|
CCOc1oc(nc1C(C)CC)C1=CCCN(C)C1 |t:13|
COc1cnc(o1)C1=CCCN(C)C1 |t:8|
CCCCOc1oc(nc1C(C)CC)C1=CCCN(C)C1 |t:15|
COc1oc(nc1C(C)C)C1=CCCN(C)C1 |t:11|
COc1oc(nc1Cc1ccccc1)C1=CCCN(C)C1 |t:16|
CCC(C)c1nc(oc1OC)C1=CCCN(C)C1 |t:12|
Cc1ccc(cc1)C#CCO\N=C1/CN2CCC1C2
COc1ccc(cc1OC)C#CCO\N=C1/CN2CCC1C2 |THB:14:15:21:19.18|
Clc1cccc(c1)C#CCO\N=C1/CN2CCC1C2
[O-][N+](=O)c1cccc(c1)C#CCO[N-][C+]1CN2CCC1C2
COc1ccc(cc1)C#CCO\N=C1/CN2CCC1C2
FC(F)(F)c1cccc(c1)C#CCO\N=C1/CN2CCC1C2 |THB:14:15:21:19.18|
COc1ccccc1C#CCO\N=C1/CN2CCC1C2
Fc1ccc(cc1)C#CCO\N=C1/CN2CCC1C2
Fc1ccccc1C#CCO\N=C1/CN2CCC1C2
Clc1ccccc1C#CCO\N=C1/CN2CCC1C2
Cc1cccc(c1)C#CCO\N=C1/CN2CCC1C2 |THB:11:12:18:16.15|
Clc1ccc(cc1)C#CCO\N=C1/CN2CCC1C2
C(O\N=C1/CN2CCC1C2)C#Cc1ccc2OCOc2c1 |THB:2:3:9:7.6|
Fc1cccc(c1)C#CCO\N=C1/CN2CCC1C2
C\C(=C\CO\N=C1\CN2CCC1C2)C#Cc1ccc(Cl)cc1 |THB:5:6:12:10.9|
C\C(=C\CO\N=C1\CN2CCC1C2)C#Cc1ccc(F)cc1 |THB:5:6:12:10.9|
COc1cccc(c1)C#C\C(C)=C/CO\N=C1\CN2CCC1C2 |THB:15:16:22:20.19|
COc1ccc(cc1OC)C#C\C(C)=C\CO\N=C1/CN2CCC1C2 |THB:17:18:24:22.21|
C\C(=C\CO\N=C1/CN2CCC1C2)C#Cc1ccc(F)cc1 |THB:5:6:12:10.9|
C\C(=C\CO\N=C1\CN2CCC1C2)C#Cc1ccc(C)cc1 |THB:5:6:12:10.9|
COc1cccc(c1)C#C\C(C)=C\CO\N=C1\CN2CCC1C2 |THB:15:16:22:20.19|
C\C(=C/CO\N=C1/CN2CCC1C2)C#C
C\C(=C\CO\N=C1/CN2CCC1C2)C#C
C\C(=C/CO\N=C1/CN2CCC1C2)C#Cc1ccccc1
C\C(=C\CO\N=C1/CN2CCC1C2)C#Cc1ccc(C)cc1 |THB:5:6:12:10.9|
C\C(=C/CO\N=C1\CN2CCC1C2)C#Cc1ccc(F)cc1 |THB:5:6:12:10.9|
COc1ccc(cc1OC)C#C\C(C)=C/CO\N=C1/CN2CCC1C2 |THB:17:18:24:22.21|
C\C(=C/CO\N=C1/CN2CCC1C2)C#Cc1cccs1 |THB:5:6:12:10.9|
COc1ccc(cc1OC)C#C\C(C)=C/CO\N=C1\CN2CCC1C2 |THB:17:18:24:22.21|
COc1cccc(c1)C#C\C(C)=C\CO\N=C1/CN2CCC1C2 |THB:15:16:22:20.19|
C\C(=C/CO\N=C1/CN2CCC1C2)C#Cc1ccc(F)cc1 |THB:5:6:12:10.9|
COc1ccc(cc1)C#C\C(C)=C/CO\N=C1\CN2CCC1C2 |THB:15:16:22:20.19|
C\C(=C\CO\N=C1/CN2CCC1C2)C#Cc1ccccc1 |THB:5:6:12:10.9|
C\C(=C\CO\N=C1\CN2CCC1C2)C#C |THB:5:6:12:10.9|
C\C(=C/CO\N=C1\CN2CCC1C2)C#Cc1cccs1 |THB:5:6:12:10.9|
C\C(=C/CO\N=C1/CN2CCC1C2)C#Cc1ccc(Cl)cc1 |THB:5:6:12:10.9|
COc1cccc(c1)C#C\C(C)=C/CO\N=C1/CN2CCC1C2 |THB:15:16:22:20.19|
C\C(=C\CO\N=C1\CN2CCC1C2)C#Cc1ccccc1 |THB:5:6:12:10.9|
C\C(=C\CO\N=C1\CN2CCC1C2)C#Cc1cccs1 |THB:5:6:12:10.9|
C\C(=C\CO\N=C1/CN2CCC1C2)C#Cc1cccs1 |THB:5:6:12:10.9|
C\C(=C/CO\N=C1/CN2CCC1C2)C#Cc1ccc(C)cc1 |THB:5:6:12:10.9|
COc1ccc(cc1)C#C\C(C)=C/CO\N=C1/CN2CCC1C2 |THB:15:16:22:20.19|
C\C(=C/CO\N=C1\CN2CCC1C2)C#C |THB:5:6:12:10.9|
COc1ccc(cc1)C#C\C(C)=C\CO\N=C1/CN2CCC1C2 |THB:15:16:22:20.19|
C\C(=C/CO\N=C1/CN2CCC1C2)C#Cc1ccc(Cl)c(Cl)c1 |THB:5:6:12:10.9|
CN1CCC2C(C1)CN1c3ccccc3CCc3cccc2c13
CN(C)CCCN1c2ccccc2CCc3c1cccc3
CC1CCN(CC1)C1=Cc2ccccc2Cc2ccc(Cl)cc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2N(C)c2ccccc12 |t:8|
CN1CCN(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Oc2ccccc12 |t:8|
CC1CCN(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
CN1CCN(CC1)C1=Cc2ccccc2Cc2ccc(Cl)cc12 |t:8|
CN1CCC(CC1)C1=Cc2cc(Cl)ccc2Cc2ccccc12 |t:8|
CN1CCN(CC1)C1=Cc2ccccc2Cc2ccccc12 |t:8|
CC(C)c1c(C)sc2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)c12 |t:17|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2scc(C)c12 |t:8|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2sc3CCCCc3c12 |t:8|
CCc1cc2c(Nc3ccc(F)cc3N=C2N2CC(C)N(C)CC2C)s1 |c:15|
CCc1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)C(C)C2)s1 |c:15|
CCc1c(C)sc2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)c12 |t:16|
CCc1cc2c(Nc3ccc(F)cc3N=C2N2CC(C)N(C)C(C)C2)s1 |c:15|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2sc(C)c(C)c12 |t:8|
CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2sccc12 |t:8|
CCc1cc2c(Nc3ccc(F)cc3N=C2N2CCN(C)CC2)s1 |c:15|
CC(C)c1csc2Nc3ccc(F)cc3N=C(N3CCN(C)CC3)c12 |t:16|
CN1CCN(CC1)C1=Cc2ccccc2Oc2ccccc12 |t:8|
CN1CCN(CC1)C1=Cc2ccccc2Oc2ccc(Cl)cc12 |t:8|
CN1CCN(CC1)C1=Cc2cc(Cl)ccc2Oc2ccccc12 |t:8|
Fc1ccc(cc1)N(CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1)c1ccc(F)cc1
CCN(CC)CCC1COC(C1=O)(c1ccccc1)c1ccccc1
[H][C@]1(CN(CC)CC)C[C@]2([H])COC(c3ccccc3)(c3ccccc3)[C@]2([H])O1
CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
CN(C)CCCN1c2ccccc2C(=O)Nc2cccnc12
CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
CN1CCN(CC(=O)N2c3ccccc3CCc3ccccc23)CC1
CN(C)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
CN(C)CCC(=O)N1c2ccccc2CCc2ccccc12
CN(C)CCCN1c2ccccc2NC(=O)c2ccccc12
CN(C)CCC(=O)N1c2ccccc2NC(=O)c2ccccc12
O=C1CCC(=O)N1CC#CC[S+]1CCCC1
C[S+](C)CC#CCN1CCCC1=O
C[N+](C)(C)CC#CCN1CCCC1=O
C[S+](C)CC#CCN1C(=O)CCC1=O
O=C1CCCN1CC#CC[S+]1CCCC1
CC(C#CCN1CCCC1)N(C)C(=O)C(F)(F)F
CC(C#CCN1CCCC1)N(C(C)=O)S(C)(=O)=O
CC(C#CCN1CCCC1)N(S(C)(=O)=O)S(C)(=O)=O
CC(C#CCN(C)C)N(C)C(=O)C(F)(F)F
O=C1CCC(=O)N1CC#CCN1CCCC1
CN(CC#CCN1CCCC1)S(C)(=O)=O
CC(=O)N(CC#CC[N+](C)(C)C)C(C)=O
CC(=O)N(CC#CCN1CCCC1)S(C)(=O)=O
CC(C#CCN1CCCC1)N(C)S(C)(=O)=O
CC(C#CC[N+](C)(C)C)N(C)C(=O)C(F)(F)F
CCN(CC)CC#CC(C)N(C(C)=O)C(C)=O
CC(C#CCN1CCCC1)N(C(C)=O)C(C)=O
CS(=O)(=O)N(CC#CCN1CCCC1)S(C)(=O)=O
CCN(CC)CC#CCN(C(C)=O)C(C)=O
CC(C#CCN(C)C)N(C(C)=O)C(C)=O
CN(C)CC#CCN1C(=O)CCC1=O
CN(CC#CCN1CCCC1)C(=O)C(F)(F)F
CN(C)CC#CCN(C(C)=O)C(C)=O
CC(=O)N(CC#CCN1CCCC1)C(C)=O
CC(C#CC[N+](C)(C)C)N(C(C)=O)C(C)=O
CC(C#CCN1CCCC1)N1C(=O)CCC1=O
CCN(CC)CCNC1c2cccnc2COc2ccccc12
CC(=O)N1CCCC1C#CC[N+](C)(C)C
CN1C(CCC1=O)C#CCN1CCCC1
CC(=O)N1C(CCC1=O)C#CC[N+](C)(C)C
CN(C)CC#CC1CCC(=O)N1C(C)=O
CN1C(CCC1=O)C#CC[N+](C)(C)C
CN(C)CC#CC1CCC(=O)N1C
CC(=O)N1C(CCC1=O)C#CCN1CCCC1
CC(=O)N1CCCC1C#CCN1CCCC1
CN(C)CC#CC1CCCN1C(C)=O
Fc1ccccc1CN1CCC(CC1)C1(CCC(=O)NC1=O)c1ccccc1
Brc1ccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)cc1
Clc1ccccc1CN1CCC(CC1)C1(CCC(=O)NC1=O)c1ccccc1
Brc1ccccc1CN1CCC(CC1)C1(CCC(=O)NC1=O)c1ccccc1
Brc1cccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)c1
Ic1ccccc1CN1CCC(CC1)C1(CCC(=O)NC1=O)c1ccccc1
Ic1ccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)cc1
Fc1cccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)c1
Clc1cccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)c1
Fc1ccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)cc1
Ic1cccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)c1
O=C1CCC(C2CCN(Cc3ccccc3)CC2)(C(=O)N1)c1ccccc1
Clc1ccc(CN2CCC(CC2)C2(CCC(=O)NC2=O)c2ccccc2)cc1
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
OC(CN1CCCC1)(C(=O)OC1CN2CCC1CC2)c1ccccc1
C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |wU:1.2,wD:6.5,1.1,THB:5:6:10.9:12.13,(-.9,-11.74,;-.13,-10.4,;.64,-9.06,;1.2,-11.18,;1.2,-12.72,;2.53,-10.4,;4.08,-10.4,;4.03,-11.69,;5.38,-10.64,;6.78,-11.57,;6.74,-10.39,;5.41,-9.62,;5.49,-8.49,;4.44,-9.01,;-1.47,-9.63,;-2.81,-10.4,;-4.14,-9.63,;-4.14,-8.07,;-2.81,-7.3,;-1.47,-8.07,)|
C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(CN1CCOCC1)c1ccccc1
OC(CN1CCCCC1)(C(=O)OC1CN2CCC1CC2)c1ccccc1
CN1CCN(CC(O)(C(=O)OC2CN3CCC2CC3)c2ccccc2)CC1
CC1COCC(C)N1CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1
OC(CN1CCSCC1)(C(=O)OC1CN2CCC1CC2)c1ccccc1
OC(CN1CCOCC1)(C(=O)OC1CN2CCC1CC2)c1ccccc1
OC(CN1CCC2(CC1)OCCO2)(C(=O)OC1CN2CCC1CC2)c1ccccc1 |THB:15:16:22.23:20.19,(6.52,-6.31,;7.62,-5.19,;8.74,-6.26,;8.83,-7.8,;7.54,-8.64,;7.61,-10.16,;8.98,-10.87,;10.27,-10.02,;10.18,-8.48,;7.66,-11.62,;7.63,-13.15,;10.29,-13.16,;10.3,-11.62,;8.69,-4.07,;8.26,-2.6,;10.18,-4.45,;11.22,-3.66,;10.94,-5.06,;12.58,-4.19,;12.58,-2.82,;13.41,-1.99,;13.41,-3.08,;14.95,-4,;14.15,-5.13,;6.5,-4.11,;5.03,-4.54,;3.9,-3.48,;4.28,-1.99,;5.76,-1.56,;6.87,-2.62,)|
OC(CN1CCNCC1)(C(=O)OC1CN2CCC1CC2)c1ccccc1
COCCN(CCOC)CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1
CN(C)CC#CC1CCCCCN1C(C)=O
C[C@@H](C#CCN1CCCC1)N(C)C(C)=O |r|
CC(=O)N1CCCCC[C@H]1C#CCN1CCCC1 |r|
CC(=O)N1CCC[C@H]1C#CCN1CCCC1 |r|
CC(=O)N1CCCCC[C@@H]1C#CCN1CCCC1 |r|
C[C@H](C#CCN1CCCC1)N(C)C(C)=O |r|
CC(=O)N1CCCCC1C#CCN1CCCC1
CC(=O)N1CCCCCC1C#CCN1CCCC1
CC(=O)N1CCCCCC1C#CC[N+](C)(C)C
CN(C)CC#CC1CCCCN1C(C)=O
CC(=O)N1CCCCC1C#CC[N+](C)(C)C
CC(=O)N1CCCC[C@@H]1C#CCN1CCCC1 |r|
CC(=O)N1CCC[C@@H]1C#CCN1CCCC1 |r|
CC(=O)N1CCCC1C#CC[N+](C)(C)C
CC(=O)N1CCCC[C@H]1C#CCN1CCCC1 |r|
FC(F)(F)C(=O)N1CCC[C@@H]1C#CCN1CCCC1
[H][C@]1(CCCN1C(=O)OCC)C#CCN1CCCC1
CCOC(=O)N1CCC[C@@H]1C#CCN1CCCC1
CS(=O)(=O)N1CCC[C@H]1C#CCN1CCCC1
C(C#C[C@H]1CCCN1)N1CCCC1
[H][C@]1(CCCN1C(=O)OC)C#CCN1CCCC1
C(C#C[C@@H]1CCCN1)N1CCCC1
FC(F)(F)C(=O)N1CCC[C@H]1C#CCN1CCCC1
COC(=O)N1CCC[C@@H]1C#CCN1CCCC1
CC(=O)N1CCC[C@@H]1C#CC[N+](C)(C)C
[H][C@@]1(CCCN1C(=O)OC(C)(C)C)C#CCN1CCCC1
[H][C@]1(CCCN1C=O)C#CCN1CCCC1
[H][C@]1(CCCN1C(C)=O)C#CC[N+](C)(C)C
CN(C)CC#C[C@H]1CCCN1
CN(C)CC#C[C@H]1CCCN1C(C)=O
CN(C)CC#C[C@@H]1CCCN1
CS(=O)(=O)N1CCC[C@@H]1C#CCN1CCCC1
[H][C@]1(CCCN1C(C)=O)C#CCN(C)C
CN(C)CC#C[C@H]1CCCN1C(=O)OC(C)(C)C
O=CN1CCC[C@@H]1C#CCN1CCCC1
[H][C@]1(CCCN1C(=O)OC(C)(C)C)C#CCN1CCCC1
[H][C@]1(CCCN1C(=O)OC(C)(C)C)C#CCN(C)C
O=C1CCN1CC#CCN1CCCC1
CC1CCN(CC#CCN2CCCC2)C1=O
CC1CCC(=O)N1CC#CCN(C)C
CC1CCC(=O)N1CC#CC[N+](C)(C)C
CC1CC(=O)N1CC#CCN1CCCC1
CC1CC(=O)N1CC#CC[N+](C)(C)C
CC1CN(CC#CCN2CCCC2)C1=O
CC1CN(CC#CCN2CCCC2)C(=O)C1
CC1CCC(=O)N1CC#CCN1CCCC1
CC1CC(=O)N1CC#CCN(C)C
CCCCCc1noc(n1)C1=CCCN(C)C1
CN1CCC=C(C1)c1nc(no1)C1CC1
CCc1noc(n1)C1=CCCN(C)C1
CCCCc1noc(n1)C1CN2CCC1CC2 |(12.52,-17.14,;11.01,-16.78,;9.97,-17.92,;8.47,-17.57,;7.41,-18.69,;7.73,-20.29,;6.28,-21.07,;5.09,-19.98,;5.8,-18.5,;3.86,-20.74,;3.92,-22.18,;2.51,-23.1,;3.29,-21.77,;1.8,-21.36,;2.58,-20.04,;1.35,-20.81,;1.39,-22.26,)|
CN1CCC=C(C1)c1noc(C)n1
CCCc1noc(n1)C1=CCCN(C)C1
CCCc1nc(no1)C1=CCCN(C)C1
CC(C)c1noc(n1)C1=CCCN(C)C1
CCCCc1noc(n1)C1=CCC2CCC1N2C |t:10|
CN1CCC=C(C1)c1nc(no1)C1CCCC1
CCOCCc1noc(n1)C1=CCCN(C)C1
CCCCCCCCc1noc(n1)C1=CCCN(C)C1
CCCCc1noc(n1)C1=CCCN(C)C1
CCc1nc(no1)C1=CCCN(C)C1
CCCCc1noc(n1)C1=CCCN(CC)C1 |t:10|
CCCCc1noc(n1)C1=CCC(C)N(C)C1 |t:10|
CCCCCCCc1noc(n1)C1=CCCN(C)C1
COCCc1noc(n1)C1=CCCN(C)C1
COCc1noc(n1)C1=CCCN(C)C1
CCCCc1noc(n1)C1=CC(C)CNC1 |t:10|
CN1CCC=C(C1)c1nc(no1)C1CCC1
CN1CCC=C(C1)c1nc(no1)C(C)(C)C
CN1CCC=C(C1)c1nc(CC2CC2)no1
CCCCc1noc(n1)C1=CCCNC1 |t:10|
CN1CCC=C(C1)c1nc(no1)C1CCCCCC1
COC(=O)N(C)CC#CCN1CCCC1
COC(=O)N(C)C(C)C#CCN1CCCC1
COC(=O)N(C)CC#CCn1ccnc1
COC(=O)N(C)C(C)C#CCn1cncc1C
CN(C)C(=O)N(C)CC#CCN1CCCC1
COC(=O)NCC#CCn1cncc1C
CN(C)CC#CCN1CCCC1=O
CC(=O)NCC#CCn1ccnc1
CC(=O)NCC#CCn1cncc1C
CN1CCN(CC#CCn2cncc2C)C1=O
COC(=O)N(C)C(C)C#CCn1ccnc1
Cc1c[n+](C)cn1CC#CCN1CCCC1=O
CC(C#CCN(C)C)N1CCCC1=O
O=C1CCCN1CC#CCn1cnc2ccccc12
CCOC(=O)N(C)CC#CCN1CCCC1
CN(C)CC#CCN(C)C(=O)N(C)C
CC(C#CCn1ccnc1)N1CCCC1=O
CC(C#CCn1cncc1C)N1CCCC1=O
CC1CCC(=O)N1CC#CCn1cncc1C
Cc1nccn1CC#CCN1CCCC1=O
CN(CC#CCn1ccnc1)C(C)=O
COC(=O)N(C)CC#CCN(C)C
COC(=O)N(C)CC#CCn1cncc1C
O=C1CCCN1CC#CCn1cncn1
Cc1cn(CC#CCN2CCCC2=O)c(C)n1
CN(C)C(=O)N(C)CC#CCn1ccnc1
CC(C#CCn1ccnc1C)N(C)C(C)=O
CC(C#CCn1cncc1C)N(C)C(C)=O
CN(CC#CCn1cncc1C)C(C)=O
CC(C#CCn1ccnc1)N(C)C(C)=O
COC(=O)N(C)C(C)C#CCN(C)C
CCOC(=O)N(C)C(C)C#CCn1cncc1C
CCc1nccn1CC#CCN1CCCC1=O
O=C1OCCN1CC#CCn1ccnc1
O=C1OCCN1CC#CCN1CCCC1
CN1CCN(CC#CCn2ccnc2)C1=O
O=C1NCCN1CC#CCn1ccnc1
CN(C)CC#CCN1CCNC1=O
CC1CCC(=O)N1CC#CCn1ccnc1
CCOC(=O)N(C)C(C)C#CCn1ccnc1
O=C1CCCN1CC#CCn1cccn1
CCOC(=O)N(C)C(C)C#CCN1CCCC1
Cc1cncn1CC#CCN1CCNC1=O
CCOC(=O)N(C)CC#CCn1cncc1C
CCOC(=O)N(C)CC#CCn1ccnc1
Cc1cncn1CC#CCN1CCOC1=O
CC(C#CCn1ccnc1)N1CCN(C)C1=O
CN(C)CC#CCn1ccn(C)c1=O
CC(C#CCN1CCCC1)N1CCN(C)C1=O
Cn1ccn(CC#CCn2ccnc2)c1=O
Cc1cncn1CC#CCN1CCCC1=O
CN(C)C(=O)N(C)CC#CCn1cncc1C
Cc1cn(CC#CCN2CCCC2=O)cn1
CN(C)CC#CCN1CCN(C)C1=O
Cn1ccn(CC#CCN2CCCC2)c1=O
Cc1cncn1CC#CCn1ccn(C)c1=O
O=C1CCCN1CC#CCn1ccnc1
[H][C@]12CC[N@@](C1)C[C@@H](C2)c1nc(C)no1
[H][C@@]12CCC[N@](C[C@@H](C1)c1nc(C)no1)C2
[H][C@@]12CCC[N@](C[C@@H](C1)C(=O)OC)C2
[H][C@@]12C[N@@](C[C@H]1C(=O)OC)CCC2
Cc1noc(n1)C12CCN(C1)CCC2
Cc1nnc(o1)C12CCN(CC1)C2
Cc1nnc(o1)C12CCN(C1)CCC2
[H][C@]12CC[N@](C[C@H]1c1nc(C)no1)C2
Cc1nnc(o1)C1CN2CCC1CC2 |(2.84,.55,;1.53,-.23,;1.75,-1.75,;.38,-2.46,;-.71,-1.38,;-.02,,;-2.02,-2.16,;-2.02,-3.71,;-3.36,-4.46,;-4.67,-3.71,;-4.67,-2.16,;-3.36,-1.38,;-3.77,-2.88,;-2.76,-3.21,)|
COC(=O)C12CCN(C1)CCC2
[H][C@]12CC[N@](C[C@H]1c1nnc(C)o1)C2
[H][C@]12CC[N@](C[C@H]1C(=O)OC)C2
COC(=O)C12CCN(CC1)C2
CC(=O)OCC[N+](C)(C)C
Cc1nc(no1)C1CN2CCC1CC2 |(2.84,.55,;1.53,-.23,;-.02,,;-.71,-1.38,;.38,-2.46,;1.75,-1.75,;-2.02,-2.16,;-2.02,-3.71,;-3.36,-4.46,;-4.67,-3.71,;-4.67,-2.16,;-3.36,-1.38,;-3.77,-2.88,;-2.76,-3.21,)|
[H][C@@]12C[N@@](C[C@H]1c1nc(C)no1)CCC2
[H][C@]12CC[N@@](C1)C[C@@H](C2)C(=O)OC
Cc1nc(no1)C12CCN(C1)CCC2
Cc1noc(n1)C12CCN(CC1)C2
[H][C@]12CC[N@](C[C@H]1c1noc(C)n1)C2
Clc1nnn(n1)C1CN2CCC1CC2 |(7.54,-4.44,;6.01,-4.28,;5.24,-2.95,;3.73,-3.27,;3.57,-4.81,;4.97,-5.43,;2.22,-5.58,;2.22,-7.12,;.9,-7.89,;-.44,-7.12,;-.44,-5.58,;.9,-4.81,;1.58,-6.16,;.11,-6.56,)|
[H][C@@]12CC[N@@](C[C@@H]1n1ncnn1)C2
[H][C@@]12CC[N@@](C[C@@H]1n1cnc(N=[N+]=[N-])n1)C2
[H][C@@]12CC[N@@](C[C@@H]1n1nnc(C)n1)C2
Cc1ncn(n1)C1CN2CCC1CC2 |(17.8,-12.62,;17.41,-14.06,;18.48,-15.44,;17.28,-16.78,;15.88,-16.13,;16.04,-14.6,;14.52,-16.91,;14.52,-18.45,;13.19,-19.11,;11.88,-18.45,;11.88,-16.91,;13.19,-16.13,;13.59,-17.62,;12.57,-17.96,)|
C1CC2(CN1CCC2)n1ncnn1
[H][C@@]12CC[N@@](C[C@@H]1n1nnc(I)n1)C2
Cn1ncc(n1)C12CCN(C1)CCC2
Cn1nnc(n1)[C@@]12CC[N@@](CC1)C2 |r|
[H][C@@]12CC[N@@](C[C@@H]1c1nnn(C)n1)C2
C1CN2CCC1C(C2)n1ncnn1 |(12.18,-16.59,;12.18,-18.13,;13.51,-18.81,;12.88,-17.66,;13.9,-17.31,;13.49,-15.8,;14.85,-16.59,;14.85,-18.13,;16.2,-15.82,;16.37,-14.27,;17.73,-13.71,;18.81,-15.11,;17.61,-16.47,)|
N#Cc1nnn(n1)C1CN2CCC1CC2 |(9.07,-4.61,;7.55,-4.45,;6.02,-4.28,;5.25,-2.96,;3.74,-3.28,;3.58,-4.82,;4.98,-5.44,;2.23,-5.59,;2.23,-7.13,;.9,-7.9,;.11,-6.57,;1.59,-6.17,;.9,-4.82,;-.44,-5.59,;-.44,-7.13,)|
OC(c1nnn(n1)C1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |(9.08,-4.44,;7.54,-4.44,;6.01,-4.28,;5.24,-2.95,;3.73,-3.27,;3.57,-4.81,;4.97,-5.43,;2.22,-5.58,;2.22,-7.12,;.9,-7.89,;-.44,-7.12,;-.44,-5.58,;.9,-4.81,;1.58,-6.16,;.11,-6.56,;8.45,-3.21,;7.81,-1.81,;8.71,-.56,;10.25,-.72,;10.88,-2.13,;9.98,-3.37,;8.16,-5.85,;7.26,-7.1,;7.87,-8.5,;9.41,-8.66,;10.31,-7.41,;9.69,-6.01,)|
[H][C@@]12CC[N@@](C[C@@H]1n1cnc(n1)[N+]([O-])=O)C2
C1C[C@@]2(CC[N@]1C2)n1cncn1 |r|
Nc1ncn(n1)C12CCN(C1)CCC2
Cc1nnn(n1)C12CCN(C1)CCC2
Ic1nnn(n1)C1CN2CCC1CC2 |(7.54,-4.44,;6.01,-4.28,;5.24,-2.95,;3.73,-3.27,;3.57,-4.81,;4.97,-5.43,;2.22,-5.58,;2.22,-7.12,;.9,-7.89,;-.44,-7.12,;-.44,-5.58,;.9,-4.81,;1.58,-6.16,;.11,-6.56,)|
C1CC2(CN1CCC2)n1cncn1
[H][C@@]12CC[N@@](C[C@@H]1n1nnc(N)n1)C2
[H][C@@]12CC[N@@](C[C@H]1c1nnn(C)n1)C2
Nc1nnn(n1)C12CCN(C1)CCC2
Cc1ncn(n1)[C@@]12CC[N@@](CC1)C2 |r|
Brc1nnn(n1)C1CN2CCC1CC2 |(7.54,-4.44,;6.01,-4.28,;5.24,-2.95,;3.73,-3.27,;3.57,-4.81,;4.97,-5.43,;2.22,-5.58,;2.22,-7.12,;.9,-7.89,;-.44,-7.12,;-.44,-5.58,;.9,-4.81,;1.58,-6.16,;.11,-6.56,)|
[H][C@@]12CC[N@@](C[C@@H]1c1cnn(C)n1)C2
Cn1ncc(n1)[C@@]12CC[N@@](CC1)C2 |r|
[H][C@@]12CC[N@@](C[C@H]1c1cnn(C)n1)C2
Clc1nnn(n1)C12CCN(C1)CCC2
Brc1nnn(n1)C12CCN(C1)CCC2
[H][C@@]12CC[N@@](C[C@@H]1n1cnc(N)n1)C2
[H][C@@]12CC[N@@](C[C@@H]1n1cnc(Br)n1)C2
Cn1nnc(n1)C1CN2CCC1CC2 |(18.04,-12.91,;17.63,-14.36,;18.7,-15.74,;17.5,-17.06,;16.11,-16.45,;16.28,-14.89,;14.77,-17.21,;14.77,-18.75,;13.43,-19.41,;12.11,-18.75,;12.11,-17.21,;13.41,-16.43,;13.82,-17.91,;12.8,-18.26,)|
[H][C@@]12CC[N@@](C[C@@H]1n1cncn1)C2
Nc1nnn(n1)C1CN2CCC1CC2 |(7.54,-4.44,;6.01,-4.28,;5.24,-2.95,;3.73,-3.27,;3.57,-4.81,;4.97,-5.43,;2.22,-5.58,;2.22,-7.12,;.9,-7.89,;-.44,-7.12,;-.44,-5.58,;.9,-4.81,;1.58,-6.16,;.11,-6.56,)|
Cc1nnn(n1)C1CN2CCC1CC2 |(18.11,-12.96,;17.7,-14.41,;18.77,-15.8,;17.57,-17.13,;16.17,-16.52,;16.34,-14.95,;14.82,-17.27,;14.82,-18.82,;13.48,-19.48,;12.16,-18.82,;12.16,-17.27,;13.46,-16.5,;13.87,-17.98,;12.85,-18.33,)|
Cc1ncn(n1)C12CCN(C1)CCC2
[H][C@@]12CC[N@@](C[C@@H]1n1cnc(Cl)n1)C2
[H][C@@]12CC[N@@](C[C@@H]1n1nnc(Cl)n1)C2
Cn1nnc(n1)C12CCN(C1)CCC2
[H][C@@]12CC[N@@](C[C@@H]1n1nnc(Br)n1)C2
Cn1ncc(n1)C1CN2CCC1CC2 |(18.33,-12.98,;17.57,-14.14,;18.65,-15.55,;17.46,-16.88,;16.04,-16.24,;16.2,-14.7,;14.7,-17.02,;14.7,-18.55,;13.34,-19.21,;12.03,-18.55,;12.03,-17.02,;13.35,-16.24,;13.75,-17.74,;12.73,-18.07,)|
[H][C@@]12CC[N@@](C[C@@H]1n1cnc(C)n1)C2
O=C1C(CCN1CC#CCN1CCCC1)c1ccccc1
O=C1CC(CN1CC#CCN1CCCC1)c1ccccc1
O=C1CCCN1C(C#CCN1CCCC1)c1ccccc1
O=C1CCC(N1CC#CCN1CCCC1)c1ccccc1
CN(C(C#CCN1CCCC1)c1ccccc1)C(C)=O
O=C1CCCN1CC#CCN1CCC(C1)c1ccccc1
CC(=O)N(CC#CCN1CCCC1)Cc1ccccc1
CN(CC#CCN1CCCC1)C(=O)Cc1ccccc1
CN(C(C#CCN1CCCC1)c1ccccc1)C(=O)C(F)(F)F
O=C1CCC(=O)N1C(C#CCN1CCCC1)c1ccccc1
Cc1cnnn1C1CN2CCC1CC2 |(15.13,-13.51,;16.33,-14.4,;17.68,-13.86,;18.76,-15.24,;17.56,-16.58,;16.16,-15.95,;14.81,-16.71,;14.81,-18.25,;13.48,-18.92,;12.15,-18.25,;12.15,-16.71,;13.46,-15.94,;13.87,-17.43,;12.85,-17.77,)|
Cn1nnnc1C1CN2CCC1CC2 |(15.06,-13.45,;16.26,-14.34,;17.61,-13.8,;18.68,-15.18,;17.48,-16.51,;16.09,-15.88,;14.75,-16.64,;14.75,-18.18,;13.42,-18.84,;12.1,-18.18,;12.1,-16.64,;13.4,-15.87,;13.81,-17.36,;12.79,-17.69,)|
Cn1cc(nn1)C1CN2CCC1CC2 |(18.33,-12.98,;17.57,-14.14,;16.2,-14.7,;16.04,-16.24,;17.46,-16.88,;18.65,-15.55,;14.7,-17.02,;14.7,-18.55,;13.34,-19.21,;12.03,-18.55,;12.03,-17.02,;13.35,-16.24,;13.75,-17.74,;12.73,-18.07,)|
C1CN2CCC1C(C2)n1cncn1 |(-.97,-5.52,;-.97,-7.06,;.35,-7.74,;-.27,-6.59,;.76,-6.24,;.35,-4.74,;1.7,-5.52,;1.7,-7.06,;3.06,-4.76,;4.47,-5.38,;5.68,-4.04,;4.6,-2.65,;3.23,-3.19,)|
Cn1cnc(n1)C1CN2CCC1CC2 |(4.99,-1.2,;4.6,-2.65,;5.68,-4.04,;4.47,-5.38,;3.06,-4.76,;3.23,-3.19,;1.7,-5.52,;1.7,-7.06,;.35,-7.74,;-.97,-7.06,;-.97,-5.52,;.35,-4.74,;.76,-6.24,;-.27,-6.59,)|
Cc1cn(nn1)C1CN2CCC1CC2 |(18.18,-13.01,;17.77,-14.47,;16.4,-15.01,;16.23,-16.58,;17.64,-17.2,;18.85,-15.87,;14.88,-17.34,;14.88,-18.9,;13.54,-19.56,;12.21,-18.9,;12.21,-17.34,;13.52,-16.56,;13.93,-18.05,;12.91,-18.4,)|
C1CN2CCC1C(C2)n1cnnn1 |(12.18,-16.59,;12.18,-18.13,;13.51,-18.81,;12.88,-17.66,;13.9,-17.31,;13.49,-15.82,;14.85,-16.59,;14.85,-18.13,;16.2,-15.82,;17.61,-16.47,;18.81,-15.11,;17.73,-13.71,;16.37,-14.27,)|
C1CN2CCC1C(C2)n1cnnc1 |(12.18,-16.59,;12.18,-18.13,;13.51,-18.81,;12.88,-17.66,;13.9,-17.31,;13.49,-15.82,;14.85,-16.59,;14.85,-18.13,;16.2,-15.82,;17.61,-16.47,;18.81,-15.11,;17.73,-13.71,;16.37,-14.27,)|
Cn1nncc1C1CN2CCC1CC2 |(15.08,-13.46,;16.28,-14.36,;17.63,-13.81,;18.7,-15.2,;17.5,-16.53,;16.11,-15.9,;14.77,-16.65,;14.77,-18.19,;13.43,-18.86,;12.11,-18.19,;12.11,-16.65,;13.41,-15.89,;13.82,-17.38,;12.8,-17.71,)|
Cc1cnn(n1)C1CN2CCC1CC2 |(18.13,-12.97,;17.74,-14.43,;18.81,-15.82,;17.59,-17.15,;16.19,-16.54,;16.36,-14.97,;14.84,-17.3,;14.84,-18.84,;13.5,-19.51,;12.17,-18.84,;12.17,-17.3,;13.5,-16.52,;13.89,-18,;12.87,-18.35,)|