SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)[C@@H]1O5
| 1
|
FQXXSQDCDRQNQE-HRJVKACCSA-N
|
C1=C[C@H]2Oc3cccc4c3C23CCNC(C4)C3=C1
|
COc1ccccc1N1CCN(CCc2oc(=O)[nH]c2-c2ccc(F)cc2)CC1
| 1
|
FCMGKQUKZIJJSH-UHFFFAOYSA-N
|
O=c1[nH]c(-c2ccccc2)c(CCN2CCN(c3ccccc3)CC2)o1
|
O[C@]1(c2ccc(Cl)cc2)c2ccccc2[C@@H]2NCCN21
| 1
|
AIUVMRWABMMYHB-HZPDHXFCSA-N
|
c1ccc(C2c3ccccc3[C@@H]3NCCN23)cc1
|
Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
| 0
|
XLMPPFTZALNBFS-UHFFFAOYSA-N
|
c1ccc(C(c2ccc3nn[nH]c3c2)n2cncn2)cc1
|
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2CC(C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)C(C)(O)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)C1C
| 0
|
IDRYSCOQVVUBIJ-YXBVQPGOSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@H](O[C@H]2CCCCO2)CCC1
|
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2CC(C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)C(C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@H](O)C1(C)O
| 0
|
AGOYDEPGAOXOCK-RUWAMPOUSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@H](O[C@H]2CCCCO2)CCC1
|
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2CC(C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)C(C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)C1(C)O
| 0
|
ULGZDMOVFRHVEP-CLLPFXJXSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@H](O[C@H]2CCCCO2)CCC1
|
CCOC(=O)O[C@@H]1[C@H](O[C@H]2[C@@H](C)[C@H](O[C@@H]3CC(C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@@H](CC)C(C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)CC2(C)O)O[C@@H](C)C[C@@H]1N(C)C
| 0
|
BSUQCLSFQSUNED-HRFOKWQFSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@H](O[C@H]2CCCCO2)CCC1
|
CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@H]2[C@@H](C)[C@H](O[C@@H]3CC(C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@@H](CC)C(C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)CC2(C)O)O[C@@H](C)C[C@@H]1N(C)C
| 0
|
NSYZCCDSJNWWJL-QBKCRATOSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@H](O[C@H]2CCCCO2)CCC1
|
CCC(=O)O[C@@H]1[C@H](O[C@H]2C(C)[C@H](O[C@@H]3CC(C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@@H](CC)C(C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)CC2(C)O)O[C@@H](C)C[C@@H]1N(C)C
| 0
|
TYQXKHPOXXXCTP-DBQWYMQXSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@H](O[C@H]2CCCCO2)CCC1
|
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2CC(C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)C(C)(O)CC(C)(F)C(=O)[C@@H](C)[C@H](O)C1(C)O
| 0
|
XOEUHCONYHZURQ-VKBGIJNLSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@H](O[C@H]2CCCCO2)CCC1
|
CCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
| 0
|
TYQXKHPOXXXCTP-IUPXKEHMSA-N
|
O=C1CCCCOC(=O)C[C@@H](O[C@@H]2CCCCO2)C[C@H](O[C@H]2CCCCO2)CCC1
|
CN1C(=O)CCS(=O)(=O)[C@@H]1c1ccc(Cl)c(Cl)c1
| 1
|
FTBWWORDOHNJDB-LLVKDONJSA-N
|
O=C1CCS(=O)(=O)[C@H](c2ccccc2)N1
|
CN1C[C@@H](CN2CC(=O)NC(=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
| 1
|
RJCXNCSJGRUWRW-YVEFUNNKSA-N
|
O=C1CN(C[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3NC2)CC(=O)N1
|
CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1
| 1
|
UEQUQVLFIPOEMF-GOSISDBHSA-N
|
c1ccc2c(c1)Cc1ccccc1N1CCNC[C@H]21
|
CC(C)Cn1cnc2c(N)nc3ccccc3c21
| 0
|
DOUYETYNHWVLEO-UHFFFAOYSA-N
|
c1ccc2c(c1)ncc1nc[nH]c12
|
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1ccccc1
| 1
|
YGBNNVPMKHBWHR-UCTOGJPGSA-N
|
O=C(CNC(=O)c1ccc2ccccc2n1)N[C@H](CCN1CC[C@@H]2CCCC[C@@H]2C1)c1ccccc1
|
CC[C@@H](C)[C@@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1
| 0
|
VRKHYMXTJQCIND-RVVJBHCHSA-N
|
O=C(CNC(=O)CNC(=O)CNC(=O)[C@@H]1CSC=N1)NCCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O
|
CCC1CCCCN1CC(=O)N(C)Cc1cnccn1
| 1
|
FEZOWGYUCMNIAV-UHFFFAOYSA-N
|
O=C(CN1CCCCC1)NCc1cnccn1
|
CC[C@H]1CCCCN1CC(=O)N(C)Cc1cnccn1
| 1
|
FEZOWGYUCMNIAV-AWEZNQCLSA-N
|
O=C(CN1CCCCC1)NCc1cnccn1
|
O=C1CCC(=O)N1C[C@H]1CC[C@H]2CN(c3ncccn3)CCN2C1
| 1
|
UXWBIYCPUVWKHP-KBPBESRZSA-N
|
O=C1CCC(=O)N1C[C@H]1CC[C@H]2CN(c3ncccn3)CCN2C1
|
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C
| 0
|
CYFLXLSBHQBMFT-UHFFFAOYSA-N
|
O=S(=O)(Nc1ncco1)c1ccccc1
|
COc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@H]4C(C2)N(C)CCC341
| 1
|
RBOXVHNMENFORY-BTFOKILYSA-N
|
c1cc2c3c(c1)O[C@@H]1CCC[C@@H]4C(C2)NCCC341
|
CN1CCC23c4c5ccc(O)c4O[C@@H]2[C@@H](O)CC[C@@H]3C1C5
| 1
|
IJVCSMSMFSCRME-HVZDXSSYSA-N
|
c1cc2c3c(c1)O[C@@H]1CCC[C@@H]4C(C2)NCCC341
|
CO[C@H]1CC[C@@H]2C3Cc4ccc(O)c5c4C2(CCN3C)[C@@H]1O5
| 1
|
QKWBBJJDJIZUKM-LICMJNJFSA-N
|
c1cc2c3c(c1)O[C@@H]1CCC[C@@H]4C(C2)NCCC341
|
O=c1nc[nH]c2c1ncn2C1CCC(CO)O1
| 0
|
BXZVVICBKDXVGW-UHFFFAOYSA-N
|
O=c1nc[nH]c2c1ncn2C1CCCO1
|
CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@H]2SC1
| 0
|
QFTZCQVZVRVDTD-HNAYVOBHSA-N
|
O=C(Cc1ccc(C2=NCCCN2)cc1)N[C@H]1C(=O)N2C=CCS[C@H]12
|
N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
| 0
|
SYOKIDBDQMKNDQ-UHFFFAOYSA-N
|
O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCCC1
|
c1ccc2c(c1)CCN1CCNC[C@@H]21
| 1
|
SCVCXWHEHAKJCG-LBPRGKRZSA-N
|
c1ccc2c(c1)CCN1CCNC[C@@H]21
|
NC[C@@H]1CC(=O)N(Cc2ccccc2)C1
| 1
|
LCAFGJGYCUMTGS-NSHDSACASA-N
|
O=C1CCCN1Cc1ccccc1
|
NCC1CC(=O)N(Cc2ccccc2)C1
| 1
|
LCAFGJGYCUMTGS-UHFFFAOYSA-N
|
O=C1CCCN1Cc1ccccc1
|
NC[C@H]1CC(=O)N(Cc2ccccc2)C1
| 1
|
LCAFGJGYCUMTGS-LLVKDONJSA-N
|
O=C1CCCN1Cc1ccccc1
|
CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1
| 1
|
XXPANQJNYNUNES-CQSZACIVSA-N
|
c1ccc([C@H]2CNCc3ccccc32)cc1
|
COc1ccc2c(c1)CN(C)C[C@@H]2c1ccc(Cl)c(Cl)c1
| 1
|
ZJDCGVDEEHWEIG-OAHLLOKOSA-N
|
c1ccc([C@H]2CNCc3ccccc32)cc1
|
CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@H]2c2cccnc2)CC1
| 0
|
ZPPHPPJOQLPAMP-MTWHILPYSA-N
|
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1c1cccnc1)C1CCCCC1
|
CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3C)[C@H]1O5
| 1
|
GODGZZGKTZQSAL-VXFFQEMOSA-N
|
C1=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3)[C@H](C1)O5
|
CCCCCCCCCCCCCC(=O)OC1C=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3C)[C@H]1O5
| 1
|
GODGZZGKTZQSAL-MWCTYQCISA-N
|
C1=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3)[C@H](C1)O5
|
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F
| 0
|
BCEHBSKCWLPMDN-UHFFFAOYSA-N
|
c1ccc(C(Cc2ccncn2)Cn2cncn2)cc1
|
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
| 0
|
BCEHBSKCWLPMDN-MGPLVRAMSA-N
|
c1ccc(C(Cc2ccncn2)Cn2cncn2)cc1
|
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
| 1
|
NHUHCSRWZMLRLA-UHFFFAOYSA-N
|
O=S(=O)(Nc1ccno1)c1ccccc1
|
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1
| 0
|
JFNWFXVFBDDWCX-UHFFFAOYSA-N
|
O=S(=O)(Nc1ccno1)c1ccccc1
|
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
| 0
|
GMRQFYUYWCNGIN-NKMMMXOESA-N
|
C=C1CCCC/C1=C/C=C1\CCCC2CCC[C@@H]12
|
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
| 0
|
QYSXJUFSXHHAJI-YRZJJWOYSA-N
|
C=C1CCCC/C1=C/C=C1\CCCC2CCC[C@@H]12
|
O=C1CC[C@H](C(=O)N[C@H]2C[C@H]2c2ccccc2)N1
| 1
|
UGSLDMJXBQKDCT-TUAOUCFPSA-N
|
O=C1CC[C@H](C(=O)N[C@H]2C[C@H]2c2ccccc2)N1
|
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
| 1
|
XCGSFFUVFURLIX-VFGNJEKYSA-N
|
O=C(NC1OC2[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2NC1
|
Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12
| 0
|
YZQRAQOSAPWELU-UHFFFAOYSA-O
|
c1ccc2c(c1)[nH]c1cc3cc[nH+]cc3cc12
|
CCN(CC)c1cc(C)nc2ncnn12
| 1
|
GSNOZLZNQMLSKJ-UHFFFAOYSA-N
|
c1cnc2ncnn2c1
|
CCC(=O)Nc1cc(O)nc2ncnn12
| 1
|
MRFFHYDRJAWULX-UHFFFAOYSA-N
|
c1cnc2ncnn2c1
|
CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1
| 1
|
XXPANQJNYNUNES-AWEZNQCLSA-N
|
c1ccc([C@@H]2CNCc3ccccc32)cc1
|
COc1ccc2c(c1)CN(C)C[C@H]2c1ccc(Cl)c(Cl)c1
| 1
|
ZJDCGVDEEHWEIG-HNNXBMFYSA-N
|
c1ccc([C@@H]2CNCc3ccccc32)cc1
|
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O
| 0
|
GCFBRXLSHGKWDP-VVBPWWLESA-N
|
O=C1NCCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@@H]23)c2ccccc2)C1=O
|
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
| 1
|
QPGGEKPRGVJKQB-UHFFFAOYSA-N
|
O=C1Nc2ccccc2Nc2ccccc21
|
O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
| 1
|
UEJJHQNACJXSKW-SECBINFHSA-N
|
O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
|
CN(CCCC1CCCO1)C(=O)Cc1cccnc1
| 1
|
HQCRWMRNOXDYKY-UHFFFAOYSA-N
|
O=C(Cc1cccnc1)NCCCC1CCCO1
|
O=C1CC=[N+](C2CC(F)C(CO)O2)C(=O)N1
| 1
|
CLWBCNPOUBYRKV-UHFFFAOYSA-O
|
O=C1CC=[N+](C2CCCO2)C(=O)N1
|
CC1C=[N+](C2CC(N=[N+]=N)C(CO)O2)C(=O)NC1=O
| 1
|
OEGPIBCXBGHVLT-UHFFFAOYSA-O
|
O=C1CC=[N+](C2CCCO2)C(=O)N1
|
CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O
| 0
|
ZDFDJJJGIRGMBE-UHFFFAOYSA-N
|
O=C1CCCCCCCCCCCC(=O)OCCCCC=CC=CCCC=CC=CC=CC=CC(OC2CCCCO2)CCCCC1
|
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
| 0
|
OVSQVDMCBVZWGM-UHFFFAOYSA-N
|
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
|
N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
| 0
|
HFNKQEVNSGCOJV-UHFFFAOYSA-N
|
c1nc(-c2cnn(CC3CCCC3)c2)c2cc[nH]c2n1
|
CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
| 1
|
ZJKNESGOIKRXQY-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1c[nH]c(=O)[nH]1
|
C[C@@H](CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C
| 1
|
YFLBETLXDPBWTD-LBPRGKRZSA-N
|
O=C1Nc2ccccc2Nc2ncccc21
|
CC(CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C
| 1
|
YFLBETLXDPBWTD-UHFFFAOYSA-N
|
O=C1Nc2ccccc2Nc2ncccc21
|
C[C@H](CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C
| 1
|
YFLBETLXDPBWTD-GFCCVEGCSA-N
|
O=C1Nc2ccccc2Nc2ncccc21
|
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
| 0
|
OUSFTKFNBAZUKL-UHFFFAOYSA-N
|
O=C(Nc1ncc(SCc2ncco2)s1)C1CCNCC1
|
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
| 1
|
FJUKDAZEABGEIH-UHFFFAOYSA-N
|
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccccc1)CC2
|
CC1Cc2ccccc2N(C(=O)c2ccnc(F)c2F)C1
| 0
|
IRRPHAQFWITINA-UHFFFAOYSA-N
|
O=C(c1ccncc1)N1CCCc2ccccc21
|
CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
| 1
|
WPVFJKSGQUFQAP-GKAPJAKFSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
Nc1nc2c(ncn2CC[C@@H](O)CO)c(=O)[nH]1
| 1
|
QOVUZUCXPAZXDZ-RXMQYKEDSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1
| 1
|
JNTOCHDNEULJHD-UHFFFAOYSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
Nc1nc2c(ncn2COCCO)c(=O)[nH]1
| 1
|
MKUXAQIIEYXACX-UHFFFAOYSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
Nc1nc2c(ncn2CC[C@H](O)CO)c(=O)[nH]1
| 1
|
QOVUZUCXPAZXDZ-YFKPBYRVSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
| 1
|
HDOVUKNUBWVHOX-QMMMGPOBSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21
| 1
|
WPVFJKSGQUFQAP-IUCAKERBSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
| 1
|
IRSCQMHQWWYFCW-UHFFFAOYSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
| 1
|
HDOVUKNUBWVHOX-UHFFFAOYSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
CC(C)[C@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21
| 1
|
WPVFJKSGQUFQAP-BDAKNGLRSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
| 1
|
WPVFJKSGQUFQAP-UHFFFAOYSA-N
|
O=c1[nH]cnc2[nH]cnc12
|
CCC(C)C(CO)NC(=O)CCc1nnc(-c2ccccc2)o1
| 1
|
LHDJZLPAKPHKLO-UHFFFAOYSA-N
|
c1ccc(-c2nnco2)cc1
|
Oc1ccccc1-c1nnco1
| 1
|
OINXXHYENYVYPB-UHFFFAOYSA-N
|
c1ccc(-c2nnco2)cc1
|
CC[C@@H](C)[C@@H](CO)NC(=O)CCc1nnc(-c2ccccc2)o1
| 1
|
LHDJZLPAKPHKLO-TZMCWYRMSA-N
|
c1ccc(-c2nnco2)cc1
|
CC(=O)c1ccc2c(c1O)[C@@H](c1ccc(F)c(Cl)c1)CC(=O)O2
| 0
|
QHSLUIZWBDFYAO-LLVKDONJSA-N
|
O=C1C[C@H](c2ccccc2)c2ccccc2O1
|
CCC1(C)CC(=O)NC(=O)C1
| 1
|
ORRZGUBHBVWWOP-UHFFFAOYSA-N
|
O=C1CCCC(=O)N1
|
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3[nH]c(=O)c(=O)[nH][n+]3C)CSC12)c1csc(N)n1
| 0
|
PGSFBGXNEHRYRA-GYRAYZOKSA-O
|
N=C(C(=O)NC1C(=O)N2C=C(CSc3[nH]c(=O)c(=O)[nH][nH+]3)CSC12)c1cscn1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3[nH]c(=O)c(=O)[nH][n+]3C)CSC12)c1csc(N)n1
| 0
|
PGSFBGXNEHRYRA-UHFFFAOYSA-O
|
N=C(C(=O)NC1C(=O)N2C=C(CSc3[nH]c(=O)c(=O)[nH][nH+]3)CSC12)c1cscn1
|
Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@H](C2)NCC[C@@]314
| 1
|
ONBWJWYUHXVEJS-DYZFCQSDSA-N
|
C1=C[C@H]2[C@@H]3Cc4cccc5c4[C@]2(CCN3)[C@@H](C1)O5
|
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
| 1
|
PCOBBVZJEWWZFR-UHFFFAOYSA-N
|
c1ccc(CNc2ccccc2)cc1
|
CC1=CC2C(C(O)CC3(C)C2CC(C)C3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)C2(C)Cc3cnn(-c4ccccc4)c3C=C12
| 1
|
ZKIDWWQMNXGYHV-UHFFFAOYSA-N
|
O=C(OCC(=O)C1CCC2C3C=CC4=Cc5c(cnn5-c5ccccc5)CC4C3CCC12)c1ccccc1
|
COc1cc2c(c(OC)c1OC)C(c1ccc3ncccc3c1)CC(=O)O2
| 1
|
CRIHIVVYGRKVIB-UHFFFAOYSA-N
|
O=C1CC(c2ccc3ncccc3c2)c2ccccc2O1
|
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
| 1
|
DOMXUEMWDBAQBQ-WEVVVXLNSA-N
|
c1ccc2ccccc2c1
|
CC(C)NC(C)C(O)c1cccc2ccccc12
| 1
|
RQFSEMFBTYGJEG-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCCC(C)CCCC(C)CCCC(C)C
| 0
|
LLVIVPAPYJXADK-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
CC(C)=CCCC(C)=CCCC(C)=CCC=C(C)C=Cc1c(C)c(O)c2ccccc2c1O
| 0
|
BEXALXUVUGWKPB-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
C/N=C(/Cc1ccc2ccccc2c1)NC
| 1
|
NAHCWQNNENHGNH-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
C[C@H](Oc1cccc2ccccc12)/C(N)=N/O
| 1
|
KLWGWDOTUDKLKT-VIFPVBQESA-N
|
c1ccc2ccccc2c1
|
CC(C)NC[C@H](O)COc1cccc2ccccc12
| 0
|
AQHHHDLHHXJYJD-AWEZNQCLSA-N
|
c1ccc2ccccc2c1
|
CC(C)NCC(O)COc1cccc2ccccc12.[Cl]
| 1
|
AOLIYNUVSUQXCB-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
CN=C(Cc1ccc2ccccc2c1)[NH2+]C.[Cl-]
| 1
|
WEDBCIMSKMMRAG-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
CC(Oc1cccc2ccccc12)/C(N)=N/O
| 1
|
KLWGWDOTUDKLKT-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
COc1ccc2cc(CCC(C)=O)ccc2c1
| 1
|
BLXXJMDCKKHMKV-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
CC(C)NCC(O)COc1cccc2ccccc12
| 1
|
AQHHHDLHHXJYJD-UHFFFAOYSA-N
|
c1ccc2ccccc2c1
|
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