SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@@H]3Cl
| 1
|
FJXOGVLKCZQRDN-IECWBRSQSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC[C@H]21
|
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@H]2CC[C@@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12
| 1
|
IMBXEJJVJRTNOW-MIIWQVIRSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC[C@H]21
|
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO
| 1
|
OIGNJSKKLXVSLS-FJNAKSJRSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCCC3CC[C@H]21
|
CN(C)c1cc(C2=NC(N)NN2)ccn1
| 0
|
BLGDDVILXURLFU-UHFFFAOYSA-N
|
c1cc(C2=NCNN2)ccn1
|
CN(C)c1cc(C2=N[C@H](N)NN2)ccn1
| 0
|
BLGDDVILXURLFU-VIFPVBQESA-N
|
c1cc(C2=NCNN2)ccn1
|
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C
| 1
|
RJKFOVLPORLFTN-QHOCJJNXSA-N
|
O=C1C=C2CC[C@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O
| 1
|
VWQWXZAWFPZJDA-IJXWEOONSA-N
|
O=C1C=C2CC[C@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
C[C@H]1C[C@@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@H]3C(=O)O)[C@@]2(C)CCC(=O)C=C12
| 1
|
HIWNBVXMLVREKU-DSXRQUSESA-N
|
O=C1C=C2CC[C@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@]2(O)C(=O)C[S]
| 1
|
UNKIMIJZUXVHEB-WOTLXCKDSA-N
|
O=C1C=C2CC[C@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
CO[C@@]12CC[C@@]3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5
| 1
|
RMRJXGBAOAMLHD-OSADUGFBSA-N
|
c1cc2c3c(c1)O[C@@H]1C4CCC5(CC4)[C@@H](C2)N(CC2CC2)CC[C@@]315
|
CO[C@@]12CC[C@@]3(C[C@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5
| 1
|
OIJXLIIMXHRJJH-DTEZQFCHSA-N
|
c1cc2c3c(c1)O[C@@H]1C4CCC5(CC4)[C@@H](C2)N(CC2CC2)CC[C@@]315
|
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
| 0
|
YEEZWCHGZNKEEK-UHFFFAOYSA-N
|
O=C(Nc1ccc2[nH]cc(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3)c2c1)OC1CCCC1
|
CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
| 1
|
JTLXCMOFVBXEKD-UHFFFAOYSA-N
|
C(=CSSCC1CCCO1)NCc1cncnc1
|
C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
| 1
|
JTLXCMOFVBXEKD-FOWTUZBSSA-N
|
C(=CSSCC1CCCO1)NCc1cncnc1
|
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
| 0
|
ZDZOTLJHXYCWBA-UHFFFAOYSA-N
|
O=C(CCc1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1
|
O=c1c(CC[S+]([O-])c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1
| 0
|
AUMHDRMJJNZTPB-UHFFFAOYSA-N
|
O=c1c(CC[SH+]c2ccccc2)cn(-c2ccccc2)n1-c1ccccc1
|
NC(=O)N1c2ccccc2CC(=O)c2ccccc21
| 1
|
CTRLABGOLIVAIY-UHFFFAOYSA-N
|
O=C1Cc2ccccc2Nc2ccccc21
|
CN(C)CCCN1c2ccccc2CC(=O)c2ccccc21
| 1
|
PXHIRIWYXDUSMR-UHFFFAOYSA-N
|
O=C1Cc2ccccc2Nc2ccccc21
|
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
| 1
|
YDSDEBIZUNNPOB-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
|
COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
| 1
|
NYISTOZKVCMVEL-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
|
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)C[C@@H]1C
| 1
|
IMYHGORQCPYVBZ-JINQPTGOSA-N
|
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
|
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
| 1
|
PJMPHNIQZUBGLI-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
|
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1C
| 1
|
IMYHGORQCPYVBZ-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
|
CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@@H]1C
| 1
|
IMYHGORQCPYVBZ-NBGIEHNGSA-N
|
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
|
CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C
| 1
|
IMYHGORQCPYVBZ-NLFFAJNJSA-N
|
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
|
CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1
| 1
|
TZBDXWBBMOEVPI-QKYBHBGGSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1C2CCC2[C@H]1C[C@@H]1OCO[C@@]21C(=O)COC(=O)C1CC1
|
CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
| 0
|
HWKROQUZSKPIKQ-MRXNPFEDSA-N
|
O=S(=O)(c1ccccc1)N1CCC[C@@H]1CCN1CCCCC1
|
O=C(OC1CN2CCC1CC2)c1ccccc1
| 1
|
AHKAOMZZTQULDS-UHFFFAOYSA-N
|
O=C(OC1CN2CCC1CC2)c1ccccc1
|
CC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)CC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1
| 0
|
PYELINRBJHJZDQ-UHFFFAOYSA-N
|
O=C(CNC(=O)NCc1cscn1)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
|
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 1
|
CEIJFEGBUDEYSX-WNRNVDISSA-N
|
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
|
CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 1
|
RTHCYVBBDHJXIQ-INIZCTEOSA-N
|
c1ccc(COc2ccccc2)cc1
|
CNCC[C@H](Oc1ccccc1OC)c1ccccc1
| 1
|
ITJNARMNRKSWTA-HNNXBMFYSA-N
|
c1ccc(COc2ccccc2)cc1
|
NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 1
|
WIQRCHMSJFFONW-HNNXBMFYSA-N
|
c1ccc(COc2ccccc2)cc1
|
CNCC[C@H](Oc1ccccc1C)c1ccccc1
| 1
|
VHGCDTVCOLNTBX-KRWDZBQOSA-N
|
c1ccc(COc2ccccc2)cc1
|
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 1
|
RTHCYVBBDHJXIQ-UHFFFAOYSA-N
|
c1ccc(COc2ccccc2)cc1
|
CNCCC(Oc1ccccc1OC)c1ccccc1
| 1
|
ITJNARMNRKSWTA-UHFFFAOYSA-N
|
c1ccc(COc2ccccc2)cc1
|
NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 1
|
WIQRCHMSJFFONW-UHFFFAOYSA-N
|
c1ccc(COc2ccccc2)cc1
|
CNCCC(Oc1ccccc1C)c1ccccc1
| 1
|
VHGCDTVCOLNTBX-UHFFFAOYSA-N
|
c1ccc(COc2ccccc2)cc1
|
CNCC[C@@H](Oc1ccccc1C)c1ccccc1
| 1
|
VHGCDTVCOLNTBX-QGZVFWFLSA-N
|
c1ccc(COc2ccccc2)cc1
|
CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 1
|
RTHCYVBBDHJXIQ-MRXNPFEDSA-N
|
c1ccc(COc2ccccc2)cc1
|
CNCC[C@@H](Oc1ccccc1OC)c1ccccc1
| 1
|
ITJNARMNRKSWTA-OAHLLOKOSA-N
|
c1ccc(COc2ccccc2)cc1
|
NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 1
|
WIQRCHMSJFFONW-OAHLLOKOSA-N
|
c1ccc(COc2ccccc2)cc1
|
CCC1(c2ccccc2)NC(=O)N(C)C1=O
| 1
|
GMHKMTDVRCWUDX-UHFFFAOYSA-N
|
O=C1NC(=O)C(c2ccccc2)N1
|
CCC1(c2ccccc2)C(=O)NC(=O)N1C
| 1
|
NEGMMKYAVYNLCG-UHFFFAOYSA-N
|
O=C1NC(=O)C(c2ccccc2)N1
|
CCN1C(=O)NC(c2ccccc2)C1=O
| 1
|
SZQIFWWUIBRPBZ-UHFFFAOYSA-N
|
O=C1NC(=O)C(c2ccccc2)N1
|
CC[C@]1(c2ccccc2)NC(=O)N(C)C1=O
| 1
|
GMHKMTDVRCWUDX-GFCCVEGCSA-N
|
O=C1NC(=O)C(c2ccccc2)N1
|
CC[C@@]1(c2ccccc2)C(=O)NC(=O)N1C
| 1
|
NEGMMKYAVYNLCG-GFCCVEGCSA-N
|
O=C1NC(=O)C(c2ccccc2)N1
|
CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O
| 1
|
GMHKMTDVRCWUDX-LBPRGKRZSA-N
|
O=C1NC(=O)C(c2ccccc2)N1
|
Cc1ccc(C(=O)NC[C@H]2CN=C(c3ccc(F)cc3)c3ccc(C)cc3N2C)cc1
| 1
|
RWJNKNFUNQGDEQ-JOCHJYFZSA-N
|
O=C(NC[C@H]1CN=C(c2ccccc2)c2ccccc2N1)c1ccccc1
|
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
| 1
|
ZJJXGWJIGJFDTL-UHFFFAOYSA-N
|
O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1
|
CN1CCN(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)CC1
| 1
|
CZBOZZDZNVIXFC-ZNKHQEGQSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1[C@@H]3CCC(C(=O)CN4CCNCC4)C3CC[C@@H]21
|
CC[C@@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21
| 1
|
AJLFOPYRIVGYMJ-WUKFAISXSA-N
|
O=C1CCC[C@@H](CC[C@@H]2CC=CC3=CCCC[C@H]32)O1
|
CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
| 0
|
GPXLMGHLHQJAGZ-UHFFFAOYSA-N
|
O=C(NC1C(=O)N2CCSC12)c1cccc2ccccc12
|
OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
| 1
|
YNZFUWZUGRBMHL-UHFFFAOYSA-N
|
C1=Cc2ccccc2N(CCCN2CCNCC2)c2ccccc21
|
CN1CNc2[nH]c(=O)n(C)c(=O)c21
| 1
|
LYHPDXGNZQZUBZ-UHFFFAOYSA-N
|
O=c1[nH]c2c(c(=O)[nH]1)NCN2
|
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C
| 0
|
DYYIUCVAQGRACE-KGSXXDOSSA-N
|
O=C(Nc1coc2cc(O[C@H]3CCCCO3)ccc2c1=O)c1ccccc1
|
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
| 0
|
UBPYILGKFZZVDX-UHFFFAOYSA-N
|
c1ccc(Nc2ccnc3cc(OCCCN4CCNCC4)ccc23)cc1
|
COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)CCC4C(C2)N(C)CCC341
| 1
|
GTGRMWCOZHEYRL-UHFFFAOYSA-N
|
O=C(OC1CCC2C3Cc4cccc5c4C2(CCN3)C1O5)c1cccnc1
|
CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-]
| 0
|
LHLMOSXCXGLMMN-UHFFFAOYSA-M
|
O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2
|
C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 1
|
HGWPFSBHDACWNL-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2
|
C[N+]1(CCCS(=O)(=O)[O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 0
|
PIWAVOGXKRZQCB-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2
|
CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 0
|
OEXHQOGQTVQTAT-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2
|
C[N+]1(CCCS(=O)(=O)O)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 0
|
PIWAVOGXKRZQCB-UHFFFAOYSA-O
|
O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2
|
C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
| 0
|
WKWOJBUWWZTUQV-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2
|
CCN(CC)CCCOC(=O)[C@@]1(c2ccccc2)C[C@@H]2CC[C@@H]1C2
| 1
|
BDNMABJZSXTKAQ-YFVAEKQCSA-N
|
c1ccc(C2C[C@@H]3CC[C@@H]2C3)cc1
|
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1
| 1
|
GETAAWDSFUCLBS-UHFFFAOYSA-N
|
c1cncc(-c2ccc3c(c2)[nH]c2ccncc23)c1
|
COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1
| 1
|
DUGOZIWVEXMGBE-OLZOCXBDSA-N
|
c1ccc(C[C@H]2CCCCN2)cc1
|
CC(=O)O[C@@H](c1ccccc1)[C@H]1CCCCN1
| 1
|
BKPLVPRTTWIDNL-KGLIPLIRSA-N
|
c1ccc(C[C@H]2CCCCN2)cc1
|
COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
| 1
|
DUGOZIWVEXMGBE-CHWSQXEVSA-N
|
c1ccc(C[C@H]2CCCCN2)cc1
|
COc1cc2sc(-c3ccccc3)nc2cc1CNC1CCCNC1c1ccccc1
| 1
|
DNQVBZDJQYZSDX-UHFFFAOYSA-N
|
c1ccc(-c2nc3cc(CNC4CCCNC4c4ccccc4)ccc3s2)cc1
|
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@@H]12
| 0
|
IKQNRQOUOZJHTR-AFUHVDPCSA-N
|
O=C1C[C@@H]2SC=CN12
|
C[C@H](O)C1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@@H]12
| 0
|
IKQNRQOUOZJHTR-VAZVZDJTSA-N
|
O=C1C[C@@H]2SC=CN12
|
C[C@H](O)C1C(=O)N2C(C(=O)O)=C(F)S[C@@H]12
| 0
|
GYKRZKSQLCVBSF-JWIYTOSGSA-N
|
O=C1C[C@@H]2SC=CN12
|
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@@H]12
| 0
|
IKQNRQOUOZJHTR-CQOAIJAQSA-N
|
O=C1C[C@@H]2SC=CN12
|
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(F)S[C@@H]12
| 0
|
GYKRZKSQLCVBSF-QCLVHAINSA-N
|
O=C1C[C@@H]2SC=CN12
|
CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
| 1
|
GUJRSXAPGDDABA-LLVKDONJSA-N
|
O=C(NC[C@H]1CCCN1)c1ccccc1
|
CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
| 1
|
UNRHXEPDKXPRTM-CYBMUJFWSA-N
|
O=C(NC[C@H]1CCCN1)c1ccccc1
|
C=CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC
| 1
|
QRQMZZNDJGHPHZ-GFCCVEGCSA-N
|
O=C(NC[C@H]1CCCN1)c1ccccc1
|
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1C
| 1
|
QCKAYJICSQJJCU-SNVBAGLBSA-N
|
O=C(NC[C@H]1CCCN1)c1ccccc1
|
C=CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
| 1
|
RYJXBGGBZJGVQF-GFCCVEGCSA-N
|
O=C(NC[C@H]1CCCN1)c1ccccc1
|
CCN1CCC[C@@H]1CNC(=O)c1cc(C(C)=O)ccc1OC
| 1
|
SOQLNFHOYKNPDY-CQSZACIVSA-N
|
O=C(NC[C@H]1CCCN1)c1ccccc1
|
CO[C@@]1(NC(=O)[C@H]2SC3=S2OC(N)=C3C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
| 0
|
PEMFQLGOZZSIPU-LPQBMJLSSA-N
|
O=C(NC1C(=O)N2C=C(CSc3nnn[nH]3)CS[C@H]12)[C@H]1SC2=S1OC=C2
|
c1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1
| 1
|
LHVNPTMRAQQPID-UHFFFAOYSA-N
|
c1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1
|
CN1C(=O)C=NC(=C2CCCCC2)c2cc(Cl)ccc21
| 1
|
GIEGFYVKVGBXMQ-UHFFFAOYSA-N
|
O=C1C=NC(=C2CCCCC2)c2ccccc2N1
|
CN1C(=O)C=NC(=C2CCCCC2)c2cc([N+](=O)[O-])ccc21
| 1
|
RIYQWCHUZAULNQ-UHFFFAOYSA-N
|
O=C1C=NC(=C2CCCCC2)c2ccccc2N1
|
O=C1C=NC(=C2CCCCC2)c2cc(Cl)ccc2N1
| 1
|
STEBOYMBLBLYOW-UHFFFAOYSA-N
|
O=C1C=NC(=C2CCCCC2)c2ccccc2N1
|
CN(Cc1nc(-c2ccccc2)no1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
| 0
|
ZRJZOBMYGRFBHD-UHFFFAOYSA-N
|
O=C(CNc1ccccc1)NCc1nc(-c2ccccc2)no1
|
NC(=O)CN1C(=O)COc2ccccc21
| 1
|
ZHDATZMWGSUDMP-UHFFFAOYSA-N
|
O=C1COc2ccccc2N1
|
COCc1c(-c2ccc(F)cc2)c(=CCC(O)CC(O)CC(=O)O)c(C(C)C)nc1=C(C)C
| 1
|
CDHNVTRRQNLWKA-UHFFFAOYSA-N
|
C=c1cc(-c2ccccc2)c(=C)cn1
|
CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
| 1
|
QOIGKGMMAGJZNZ-UHFFFAOYSA-N
|
O=C1CCCC(=O)N1CCCCN1CCN(c2ncccn2)CC1
|
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 1
|
YVUQSNJEYSNKRX-UHFFFAOYSA-N
|
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccccc2)c2ccccc2)CC1
|
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 1
|
JCZYXTVBWHAWLL-UHFFFAOYSA-N
|
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccccc2)c2ccccc2)CC1
|
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C
| 1
|
ILKJAFIWWBXGDU-OIZNTPQZSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1C2CCC2C3OC4(CCCC4)O[C@H]3C[C@H]21
|
CCN=C1Nc2ccc(Cl)cc2[C@H](c2ccccc2)S1
| 1
|
ZGOWZGZRTGGMMM-HNNXBMFYSA-N
|
N=C1Nc2ccccc2[C@H](c2ccccc2)S1
|
C[C@H](c1cc2ccccc2s1)N(O)C(N)=O
| 1
|
MWLSOWXNZPKENC-SSDOTTSWSA-N
|
c1ccc2sccc2c1
|
CC(c1cc2ccccc2s1)N(O)C(N)=O
| 0
|
MWLSOWXNZPKENC-UHFFFAOYSA-N
|
c1ccc2sccc2c1
|
Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
| 0
|
YIBOMRUWOWDFLG-UHFFFAOYSA-N
|
c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1
|
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
| 0
|
YIBOMRUWOWDFLG-ONEGZZNKSA-N
|
c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1
| 0
|
XSPUSVIQHBDITA-UHFFFAOYSA-N
|
N=C(C(=O)NC1C(=O)N2C=C(Cn3ncnn3)CSC12)c1cscn1
|
O=C(O)c1cc(=O)cco1
| 0
|
UFMDRPPBUAPWBK-UHFFFAOYSA-N
|
O=c1ccocc1
|
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