SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
| 1
|
GHCCBWMZKJQGLS-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)N1CCCCC1CN1CCCC1
|
O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
| 1
|
RFTWMVGLYKJUCZ-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)N1CCCCC1CN1CCCC1
|
CC1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
| 1
|
DCFFMOYFRXJGII-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)N1CCCCC1CN1CCCC1
|
CC1(C)S[C@H]2C(NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@@H]1OC(=O)c2ccccc21
| 0
|
SOROUYSPFADXSN-PWTWIVMFSA-N
|
O=C(Cc1ccccc1)NC1C(=O)N2[C@@H](C(=O)O[C@@H]3OC(=O)c4ccccc43)CS[C@@H]12
|
Cc1cc2c(s1)=Nc1ccc(F)cc1NC=2N1CCN(C)CC1
| 1
|
CABBDKQGQDDPQA-UHFFFAOYSA-N
|
c1ccc2c(c1)N=c1sccc1=C(N1CCNCC1)N2
|
Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1
| 1
|
WXPNDRBBWZMPQG-UHFFFAOYSA-N
|
c1ccc2c(c1)N=c1sccc1=C(N1CCNCC1)N2
|
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O
| 0
|
GCFBRXLSHGKWDP-UHFFFAOYSA-N
|
O=C1NCCN(C(=O)NC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CSC23)c2ccccc2)C1=O
|
O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1
| 0
|
YWGDOWXRIALTES-UHFFFAOYSA-N
|
c1ccc(C(OC2CCNCC2)c2ccccn2)cc1
|
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H]5CO[C@H](C)O[C@@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O
| 0
|
VJJPUSNTGOMMGY-SIBGAFTJSA-N
|
O=C1OC[C@@H]2[C@@H]1[C@H](c1ccccc1)c1cc3c(cc1[C@H]2O[C@@H]1CC[C@H]2OCOC[C@@H]2O1)OCO3
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2SC1
| 0
|
XIURVHNZVLADCM-SWLSCSKDSA-N
|
O=C(Cc1cccs1)N[C@H]1C(=O)N2C=CCS[C@H]12
|
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@H]21
| 1
|
GECBBEABIDMGGL-OALUTQOASA-N
|
O=C1CC[C@@H]2COc3ccccc3[C@H]2C1
|
O=C(c1cccc(-c2ccco2)c1)N(Cc1ccccn1)C[C@@H]1CCCO1
| 0
|
QJYAANFAADDBIZ-FQEVSTJZSA-N
|
O=C(c1cccc(-c2ccco2)c1)N(Cc1ccccn1)C[C@@H]1CCCO1
|
CC1(C)SC2C(NC(=O)C34CC5CC(CC(N)(C5)C3)C4)C(=O)N2C1C(=O)O
| 0
|
AZGNYRUNQKZSJQ-UHFFFAOYSA-N
|
O=C1C(NC(=O)C23CC4CC(CC(C4)C2)C3)C2SCCN12
|
O=C(COc1ccc(Cl)cc1)OCCN[C@]12CC3C[C@H](C[C@H](C3)C1)C2
| 1
|
PLSMXIQMWYSHIV-UWHLCRDFSA-N
|
O=C(COc1ccccc1)OCCN[C@]12CC3C[C@H](C[C@H](C3)C1)C2
|
O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
| 0
|
CHQOEHPMXSHGCL-UHFFFAOYSA-N
|
O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
|
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
| 1
|
LQOLIRLGBULYKD-JKIFEVAISA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1conc1-c1ccccc1
|
Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
| 0
|
UWYHMGVUTGAWSP-JKIFEVAISA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1conc1-c1ccccc1
|
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
| 0
|
UIOFUWFRIANQPC-JKIFEVAISA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1conc1-c1ccccc1
|
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
| 0
|
YFAGHNZHGGCZAX-JKIFEVAISA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1conc1-c1ccccc1
|
CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC
| 1
|
RTGGYXAOZKQTAX-UHFFFAOYSA-N
|
O=C1CCc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3
|
CC#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)CC21C
| 0
|
VKHAHZOOUSRJNA-CCPQUMGHSA-N
|
O=C1C=C2CC[C@@H]3C(=C2CC1)[C@H](c1ccccc1)CC1CCC[C@H]13
|
COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3C=CCC=C3)C2SC1
| 0
|
QBHQOFVJNUQDCO-UHFFFAOYSA-N
|
O=C(CC1C=CCC=C1)NC1C(=O)N2C=CCSC12
|
C[C@H]1NC(=O)CO[C@H]1c1ccccc1
| 1
|
UJEPHPADGSWWRM-LDYMZIIASA-N
|
O=C1CO[C@@H](c2ccccc2)CN1
|
C[C@@H]1NC(=O)CO[C@H]1c1ccccc1
| 1
|
UJEPHPADGSWWRM-GZMMTYOYSA-N
|
O=C1CO[C@@H](c2ccccc2)CN1
|
CCCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C
| 1
|
QRRVOCXLQYLNEC-XTLOSTSFSA-N
|
O=C1C=C2CC[C@@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
CCCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C
| 1
|
FZCHYNWYXKICIO-PUZOPZNCSA-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@@H]2C(=O)CO
| 1
|
OMFXVFTZEKFJBZ-WTNRBRKSSA-N
|
O=C1C=C2CC[C@@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2O
| 1
|
MUMGGOZAMZWBJJ-MGYGNFHQSA-N
|
O=C1C=C2CC[C@@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
C[C@@]12CCC(=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
|
JYGXADMDTFJGBT-NDNUHCHRSA-N
|
O=C1C=C2CC[C@@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
CCCC(=O)O[C@@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C
| 1
|
FOGXJPFPZOHSQS-PRATUQLGSA-N
|
O=C1C=C2CC[C@@H]3[C@H]4CCCC4CC[C@H]3C2CC1
|
CN(C)c1cnccn1
| 1
|
UUINNXPPLPDRQX-UHFFFAOYSA-N
|
c1cnccn1
|
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
| 0
|
XSDQTOBWRPYKKA-UHFFFAOYSA-N
|
c1cnccn1
|
NC(=O)c1cnccn1
| 1
|
IPEHBUMCGVEMRF-UHFFFAOYSA-N
|
c1cnccn1
|
Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
| 0
|
XRCKXULNIUSXFZ-HYSWKAIVSA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1ccnn1-c1ccccc1
|
CN1CCC(=C2c3ccccc3Oc3ccc(Cl)cc32)CC1
| 1
|
QUXRAOQDUJFWIA-UHFFFAOYSA-N
|
c1ccc2c(c1)Oc1ccccc1C2=C1CCNCC1
|
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
| 0
|
GKIRPKYJQBWNGO-UHFFFAOYSA-N
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
| 1
|
NKANXQFJJICGDU-QPLCGJKRSA-N
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
| 0
|
NKANXQFJJICGDU-OCEACIFDSA-N
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
| 1
|
NKANXQFJJICGDU-UHFFFAOYSA-N
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
| 1
|
XFCLJVABOIYOMF-UHFFFAOYSA-N
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
| 0
|
BFPSDSIWYFKGBC-UHFFFAOYSA-N
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
| 0
|
GKIRPKYJQBWNGO-OCEACIFDSA-N
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
| 0
|
XFCLJVABOIYOMF-QPLCGJKRSA-N
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
| 1
|
JVGBTTIJPBFLTE-UHFFFAOYSA-N
|
O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
|
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
| 1
|
GECBBEABIDMGGL-UHFFFAOYSA-N
|
O=C1CCC2COc3ccccc3C2C1
|
CC[C@]1(CCC(C)C)C(=O)N=C(O)N=C1O
| 1
|
VIROVYVQCGLCII-UHFFFAOYSA-N
|
O=C1CC=NC=N1
|
CC1=NC(C)=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)(C)C
| 1
|
RHMPFDGWKAUCCX-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)CC=N1
|
COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
| 1
|
SVMHYHIZWOJKDL-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)CC=N1
|
COC(=O)C1=C(C#N)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
| 1
|
KJWGEXJCWCYEMI-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)CC=N1
|
COC(=O)C1C(C)=NC(C)=C(OC(C)=O)C1c1ccccc1[N+](=O)[O-]
| 1
|
ISFZLAMEFPJPKP-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)CC=N1
|
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
| 0
|
HAQDEJPEAKWAAM-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)CC=N1
|
CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl
| 0
|
YMDXSGBNCBQYGC-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)CC=N1
|
CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
| 0
|
PLWGSEYKEKXMIX-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)CC=N1
|
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
| 0
|
VVTJQHCRBOHFTD-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)CC=N1
|
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)O
| 0
|
ORFOPKXBNMVMKC-HOOSBNCKSA-O
|
N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@@H]12)c1cscn1
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1
| 0
|
DUSOHVGDHONLKB-MXIUEBNSSA-O
|
N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@@H]12)c1cscn1
|
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)O
| 0
|
ORFOPKXBNMVMKC-KIEJLREGSA-O
|
N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccccc3)CS[C@@H]12)c1cscn1
|
OCCN1C=CN(CCCN2c3ccccc3C=Cc3ccccc32)C=CC1
| 1
|
LBRVYMQOTUTVQR-UHFFFAOYSA-N
|
C1=CN(CCCN2c3ccccc3C=Cc3ccccc32)C=CNC1
|
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O
| 0
|
XJSFLOJWULLJQS-XRUKWLHHSA-N
|
O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCCCC=CC=CCCO1
|
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
| 0
|
DMUAPQTXSSNEDD-LDWAKBATSA-N
|
O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCCCC=CC=CCCO1
|
CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@H]1C(=O)O
| 0
|
GPMSLJIYNWBYEL-TYNCELHUSA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1cnc2ccccc2n1
|
CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@@H]1C(=O)O
| 0
|
GPMSLJIYNWBYEL-LALPHHSUSA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1cnc2ccccc2n1
|
CC1=C(CC2CCc3c(c4ccccc4n3C)C2=O)CC=N1
| 1
|
JUECVQRZXPJLJJ-UHFFFAOYSA-N
|
O=C1c2c([nH]c3ccccc23)CCC1CC1=CN=CC1
|
CCCCNc1c(C(=O)OCC)cnc2c1cnn2CC
| 1
|
IQNQAOGGWGCROX-UHFFFAOYSA-N
|
c1cnc2[nH]ncc2c1
|
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
| 1
|
OPQRBXUBWHDHPQ-UHFFFAOYSA-N
|
c1cnc2[nH]ncc2c1
|
CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
| 1
|
PCTRYMLLRKWXGF-UHFFFAOYSA-N
|
c1cnc2[nH]ncc2c1
|
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1
| 0
|
ZBHXIWJRIFEVQY-XFCAFJPPSA-N
|
N=C(C(=O)NC1C(=O)N2C=C(CSC(=O)c3ccco3)CS[C@@H]12)c1cscn1
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1
| 0
|
ZBHXIWJRIFEVQY-MBCQUYCHSA-N
|
N=C(C(=O)NC1C(=O)N2C=C(CSC(=O)c3ccco3)CS[C@@H]12)c1cscn1
|
Cn1c2c(c3ccccc31)C(=O)[C@@H](Cn1ccnc1)CC2
| 1
|
KPSGSRBENRBWPG-GFCCVEGCSA-N
|
O=C1c2c([nH]c3ccccc23)CC[C@@H]1Cn1ccnc1
|
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
| 1
|
FHHWJIVTZGUNIK-LSFURLLWSA-N
|
O=C(CN1C(=O)S/C(=C/c2ccc(Oc3ccccc3)cc2)C1=O)Nc1ccccc1
|
CC12CCC(=O)C=C1CCC1C2C2CC3(C(O)O2)C(C(=O)CO)CCC13
| 0
|
QUQBHBRVKLEOEI-UHFFFAOYSA-N
|
O=C1C=C2CCC3C(C4CC5(CCCC35)CO4)C2CC1
|
CC(C)C[C@H](OC(=O)c1ccco1)C(=O)NC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12
| 0
|
FRUAVHAXMXYUGM-CJIHYQBJSA-N
|
O=C(COC(=O)c1ccco1)NC1C(=O)N2CCS[C@@H]12
|
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2CCCN2C1=O
| 0
|
YGXCETJZBDTKRY-JZWXQACNSA-N
|
O=C1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)CNC(=O)[C@@H](NC(=O)c3ccccn3)COC(=O)[C@H](c3ccccc3)NC(=O)[C@H]2C1
|
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O
| 0
|
FEPMHVLSLDOMQC-BWCRYQNHSA-N
|
O=C1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)CNC(=O)[C@@H](NC(=O)c3ccccn3)COC(=O)[C@H](c3ccccc3)NC(=O)[C@H]2C1
|
C[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2CCCN2C1=O
| 0
|
BYRKDHSWMQLYJB-OJZVJZOHSA-N
|
O=C1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)CNC(=O)[C@@H](NC(=O)c3ccccn3)COC(=O)[C@H](c3ccccc3)NC(=O)[C@H]2C1
|
CC12COC(=O)C[C@@H]1CC[C@H]1[C@@H]2CCC2(C)[C@H]1CCC2(C)O
| 0
|
QSLJIVKCVHQPLV-LWAPCKGRSA-N
|
O=C1C[C@@H]2CC[C@@H]3[C@@H]4CCCC4CC[C@@H]3C2CO1
|
CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
| 1
|
ANNRUWYFVIGKHA-UHFFFAOYSA-N
|
c1cncc(-c2cnn3cccnc23)c1
|
COC(=O)CC(c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O
| 1
|
GMCLVCYDIBOMPS-UHFFFAOYSA-N
|
O=c1oc2ccccc2cc1Cc1ccccc1OCCc1ccccc1
|
COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O
| 1
|
GMCLVCYDIBOMPS-QFIPXVFZSA-N
|
O=c1oc2ccccc2cc1Cc1ccccc1OCCc1ccccc1
|
N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1
| 0
|
BYDKEYCXCIVOOV-JTSKRJEESA-N
|
O=C(C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC1CC1)NC[C@@H]1CCCNC1
|
COc1ccc2c3c1O[C@@H]1C(O)CC[C@@]4(O)C(C2)NCC[C@]314
| 1
|
KFWOOLJUSYSBAD-BDZWAAGUSA-N
|
c1cc2c3c(c1)O[C@@H]1CCCC4C(C2)NCC[C@@]341
|
CCN=C1NC(=O)C(c2ccccc2)O1
| 1
|
RXOIEVSUURELPG-UHFFFAOYSA-N
|
N=C1NC(=O)C(c2ccccc2)O1
|
N=C1NC(=O)C(c2ccccc2)O1
| 1
|
NRNCYVBFPDDJNE-UHFFFAOYSA-N
|
N=C1NC(=O)C(c2ccccc2)O1
|
Nc1ccn([C@@H]2C[C@@H](CO)[C@@H](CO)O2)c(=O)n1
| 1
|
WZGBNAXNHRMYLG-OOZYFLPDSA-N
|
O=c1ncccn1[C@@H]1CCCO1
|
Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1
| 1
|
WREGKURFCTUGRC-XPUUQOCRSA-N
|
O=c1ncccn1[C@@H]1CCCO1
|
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
| 1
|
UHDGCWIWMRVCDJ-UCVXFZOQSA-N
|
O=c1ncccn1[C@@H]1CCCO1
|
Nc1ccn([C@@H]2CC(CO)C(CO)O2)c(=O)n1
| 1
|
WZGBNAXNHRMYLG-IEIXJENWSA-N
|
O=c1ncccn1[C@@H]1CCCO1
|
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)C2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@@H](OC)[C@H]2O)C1(C)C
| 0
|
ASOJLQIBBYOFDE-XFMPDPPJSA-N
|
O=C(CC1C[C@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCO1)NC/C=C/C=CCCC1CC[C@@H](/C=C/C=C/C=CC(=O)c2ccc[nH]c2=O)O1
|
O=C1CCc2ccc(O)n21
| 1
|
SEFCOEAGCNXLOO-UHFFFAOYSA-N
|
O=C1CCc2cccn21
|
COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)CC[C@@H](O)C3
| 1
|
LCAHPIFLPICNRW-SVYNMNNPSA-N
|
c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCCC13
|
COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)CC[C@H](O)C3
| 1
|
LCAHPIFLPICNRW-LLBUTXAOSA-N
|
c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCCC13
|
CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1
| 0
|
APUDBKTWDCXQJA-UHFFFAOYSA-N
|
c1ccc(C(CCCN2CCCCC2)c2ccccn2)cc1
|
Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
| 0
|
PHEZJEYUWHETKO-UHFFFAOYSA-N
|
c1ccc(-c2ccc(-c3ccc4ccccc4n3)cc2)cc1
|
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| 0
|
NCDNCNXCDXHOMX-UHFFFAOYSA-N
|
O=C(CNC(=O)NCc1cscn1)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
|
NC(=O)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21
| 1
|
ZRWWEEVEIOGMMT-ZIAGYGMSSA-N
|
c1ccc2c(c1)Nc1ccccc1[C@H]1O[C@H]21
|
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
| 1
|
VYMDGNCVAMGZFE-UHFFFAOYSA-N
|
O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
|
CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
| 1
|
HFHZKZSRXITVMK-QGZVFWFLSA-N
|
O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
|
CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
| 1
|
RBBWCVQDXDFISW-UHFFFAOYSA-N
|
O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
|
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
| 0
|
HFHZKZSRXITVMK-UHFFFAOYSA-N
|
O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
|
CCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
| 0
|
FFVLWIPQVZKVDU-UHFFFAOYSA-N
|
O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
|
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