SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
CCC1(O)CC(OC2CC(N3CCOCC3)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O
| 1
|
OPBPMGYBSDKJBT-UHFFFAOYSA-N
|
O=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3OC1CC(N2CCOCC2)CCO1
|
Ic1ccc(CN2CCCCC2)cc1CN1CCCCC1
| 1
|
OXQSHUAYKOAHPF-UHFFFAOYSA-N
|
c1cc(CN2CCCCC2)cc(CN2CCCCC2)c1
|
CN(C)c1nc(N(C)C)nc(N(C)C)n1
| 0
|
UUVWYPNAQBNQJQ-UHFFFAOYSA-N
|
c1ncncn1
|
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2
| 1
|
CYJQCYXRNNCURD-YPMHNXCESA-N
|
c1ccc2c(c1)N[C@H]1CCNC[C@H]21
|
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
| 1
|
CVBMAZKKCSYWQR-CPHLIIABSA-N
|
O=C(O[C@H]1CC[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C1)c1ccccc1
|
CN1CCC[C@@H](CN2c3ccccc3Sc3ccccc32)C1
| 1
|
CBHCDHNUZWWAPP-OAHLLOKOSA-N
|
c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CCCNC1
|
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
| 0
|
JIVPVXMEBJLZRO-UHFFFAOYSA-N
|
O=C1NC(c2ccccc2)c2ccccc21
|
NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl
| 1
|
JIVPVXMEBJLZRO-AWEZNQCLSA-N
|
O=C1NC(c2ccccc2)c2ccccc21
|
c1cncc(CC2(Cc3ccncc3)c3cccnc3-c3ncccc32)c1
| 1
|
FFISORTVPKVCNJ-UHFFFAOYSA-N
|
c1cncc(CC2(Cc3ccncc3)c3cccnc3-c3ncccc32)c1
|
O.c1cncc(CC2(Cc3ccncc3)c3cccnc3-c3ncccc32)c1
| 1
|
MEUYPJOAXXXAES-UHFFFAOYSA-N
|
c1cncc(CC2(Cc3ccncc3)c3cccnc3-c3ncccc32)c1
|
COc1ccc2c3c1O[C@H]1C[C@H](O)C=CC31CCN(C)C2
| 1
|
ASUTZQLVASHGKV-KMMYHCRNSA-N
|
C1=CC23CCNCc4cccc(c42)O[C@H]3CC1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1ccco1
| 0
|
YBHZVPYSEUQIII-UHFFFAOYSA-N
|
N=C(C(=O)NC1C(=O)N2C=CCSC12)c1ccco1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1
| 0
|
JFPVXVDWJQMJEE-UHFFFAOYSA-N
|
N=C(C(=O)NC1C(=O)N2C=CCSC12)c1ccco1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1
| 0
|
KEJCWVGMRLCZQQ-UHFFFAOYSA-N
|
N=C(C(=O)NC1C(=O)N2C=CCSC12)c1ccco1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(=O)C(C)(C)OC)=C(COC(N)=O)CSC12)c1ccco1
| 0
|
MGYPWVCKENORQX-UHFFFAOYSA-N
|
N=C(C(=O)NC1C(=O)N2C=CCSC12)c1ccco1
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1
| 0
|
JFPVXVDWJQMJEE-DJKKODMXSA-N
|
N=C(C(=O)NC1C(=O)N2C=CCSC12)c1ccco1
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1
| 0
|
KEJCWVGMRLCZQQ-YDZHTSKRSA-N
|
N=C(C(=O)NC1C(=O)N2C=CCSC12)c1ccco1
|
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
| 0
|
BLGXFZZNTVWLAY-UHFFFAOYSA-N
|
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3
|
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC
| 1
|
FPGCYQVKNKEGRQ-UHFFFAOYSA-N
|
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3
|
Cc1ccc2c(c1)OC(C)(C)CC2NC(=O)CCSc1ccccc1
| 1
|
JGRQAHVITBPXIY-UHFFFAOYSA-N
|
O=C(CCSc1ccccc1)NC1CCOc2ccccc21
|
COc1cc(C(=O)/C=C/N2CC=CC2)cc(OC)c1OC
| 1
|
QECAKYKTTYQVKX-RMKNXTFCSA-N
|
O=C(/C=C/N1CC=CC1)c1ccccc1
|
OC1CCN(c2ccnc(NC(c3ccccn3)C3CC(O)C3)n2)CC1
| 1
|
JQOSBLDEFITSAB-UHFFFAOYSA-N
|
c1ccc(C(Nc2nccc(N3CCCCC3)n2)C2CCC2)nc1
|
CC1=CC2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12
| 1
|
ZKIDWWQMNXGYHV-UAXZMUGGSA-N
|
O=C(OCC(=O)C1CC[C@@H]2C1CC[C@@H]1C3Cc4cnn(-c5ccccc5)c4C=C3C=CC12)c1ccccc1
|
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21
| 0
|
RPRXAHFLWOCXQL-KJLXGCKPSA-N
|
O=C1C=CC[C@H]2C[C@H]3Cc4ccccc4C=C3C(=O)C12
|
CNC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1
| 1
|
YULWJRNIKFFGNU-UHFFFAOYSA-N
|
c1ccc(OC2CNC2)cc1
|
NC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1
| 1
|
LIAILJLSVRAGSM-UHFFFAOYSA-N
|
c1ccc(OC2CNC2)cc1
|
CC[C@@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@@H]13
| 1
|
JMPUQJQXECRLKY-COCNBVQQSA-N
|
O=C1CC[C@@H]2[C@@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@@H]1O5
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
| 0
|
OPYGFNJSCUDTBT-PMLPCWDUSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)[C@H]3CS(=O)(=O)[C@@H]4CC(=O)N34)CS[C@H]12
|
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C(/N=C/N3CCCCCC3)[C@@H]2SC1(C)C
| 0
|
NPGNOVNWUSPMDP-UMSKZESQSA-N
|
O=C1C(/N=C/N2CCCCCC2)[C@@H]2SCCN12
|
CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)C(/N=C/N3CCCCCC3)[C@@H]2SC1(C)C
| 0
|
XHKFBADIZIDYBU-KFGJQXTDSA-N
|
O=C1C(/N=C/N2CCCCCC2)[C@@H]2SCCN12
|
CC1(C)S[C@H]2C(/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
| 0
|
BWWVAEOLVKTZFQ-TXHRPQFFSA-N
|
O=C1C(/N=C/N2CCCCCC2)[C@@H]2SCCN12
|
c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1
| 1
|
BHHDTFRLKOTSKW-UHFFFAOYSA-N
|
c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1
|
C=CC[C@@H]1C=C(C)C[C@@H](C)C[C@@H](OC)[C@@H]2O[C@](O)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@H](O)[C@@H](OC)C3)[C@@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@H]2OC
| 0
|
QJJXYPPXXYFBGM-WYKPKQSASA-N
|
O=C1CC=CCCCC[C@H]2CCCC(O2)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H](C=CC2CCCCC2)CCC1
|
O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2ncccn2)CC1
| 1
|
MPLTZRTXQLNGED-UHFFFAOYSA-N
|
O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2ncccn2)CC1
|
Clc1ccccc1CN1CCc2sccc2C1
| 1
|
PHWBOXQYWZNQIN-UHFFFAOYSA-N
|
c1ccc(CN2CCc3sccc3C2)cc1
|
COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1
| 0
|
GKTWGGQPFAXNFI-UHFFFAOYSA-N
|
c1ccc(CN2CCc3sccc3C2)cc1
|
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
| 0
|
GKTWGGQPFAXNFI-HNNXBMFYSA-N
|
c1ccc(CN2CCc3sccc3C2)cc1
|
O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1
| 1
|
PQLYZHNINGGVMB-UHFFFAOYSA-N
|
O=C(CCCN1CCN2CCCC2C1)c1ccccc1
|
COc1ccc([C@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC
| 1
|
SGEKLKJQLHJVDK-LJQANCHMSA-N
|
O=c1cccccc1N1CCN(CCc2ccccc2)CC1
|
COc1ccc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1OC
| 1
|
SGEKLKJQLHJVDK-UHFFFAOYSA-N
|
O=c1cccccc1N1CCN(CCc2ccccc2)CC1
|
COc1ccc([C@@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC
| 1
|
SGEKLKJQLHJVDK-IBGZPJMESA-N
|
O=c1cccccc1N1CCN(CCc2ccccc2)CC1
|
O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
| 1
|
QFGMXJOBTNZHEL-UHFFFAOYSA-N
|
O=C1c2ccccc2COc2ccccc21
|
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
| 1
|
XTKDAFGWCDAMPY-UHFFFAOYSA-N
|
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccccc1
|
CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
| 0
|
QSLJIVKCVHQPLV-UHFFFAOYSA-N
|
O=C1CC2CCC3C4CCCC4CCC3C2CO1
|
COC(=O)c1c(C)cc([N+](=O)[O-])c(C(=O)OCCN(C)Cc2ccccc2)c1C1C=C(C)NC(C)=C1
| 1
|
TYNKOONEFIKERV-UHFFFAOYSA-N
|
O=C(OCCNCc1ccccc1)c1ccccc1C1C=CNC=C1
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
| 0
|
RZTAMFZIAATZDJ-HNNXBMFYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
| 0
|
PVHUJELLJLJGLN-INIZCTEOSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
| 0
|
PVHUJELLJLJGLN-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1
| 0
|
WLWXEUYUQXEKTI-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
| 0
|
RZTAMFZIAATZDJ-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
| 0
|
HYIMSNHJOBLJNT-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
| 1
|
FAIIFDPAEUKBEP-MRXNPFEDSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
| 1
|
GKQPCPXONLDCMU-CCEZHUSRSA-N
|
C1=CC(c2ccccc2)C=CN1
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)[C@H]1c1ccccc1[N+](=O)[O-]
| 1
|
VKQFCGNPDRICFG-SFHVURJKSA-N
|
C1=CC(c2ccccc2)C=CN1
|
COC(=O)C1=C(C)NC(C)=C(OC(C)=O)[C@H]1c1ccccc1[N+](=O)[O-]
| 1
|
CPAJEEPPMHHQRO-HNNXBMFYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
| 0
|
RZTAMFZIAATZDJ-OAHLLOKOSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
| 0
|
PVHUJELLJLJGLN-MRXNPFEDSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
| 0
|
GKQPCPXONLDCMU-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
| 0
|
HTIQEAQVCYTUBX-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
| 0
|
KPBZROQVTHLCDU-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
| 1
|
UIAGMCDKSXEBJQ-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
| 0
|
VKQFCGNPDRICFG-UHFFFAOYSA-N
|
C1=CC(c2ccccc2)C=CN1
|
CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
| 0
|
JYJTVFIEFKZWCJ-UHFFFAOYSA-N
|
O=c1ccn2c3c(c(N4CCCCC4)ccc13)CCC2
|
CN1CCC23c4c5ccc(O)c4O[C@H]2CCC[C@@H]3C1C5
| 1
|
LNNWVNGFPYWNQE-DXMOGKONSA-N
|
c1cc2c3c(c1)O[C@H]1CCC[C@@H]4C(C2)NCCC314
|
Cc1nc(=O)c([N+](=O)[O-])c(N2CCc3ccccc3CC2)[nH]1
| 1
|
LDUCGZQCFUMHIK-UHFFFAOYSA-N
|
O=c1cc(N2CCc3ccccc3CC2)[nH]cn1
|
Clc1ccc(OCC2=NCCN2)cc1Cl
| 1
|
FVHAONUKSUFJKN-UHFFFAOYSA-N
|
c1ccc(OCC2=NCCN2)cc1
|
Cc1ccc(C(C)C)c(OCC2=NCCN2)c1
| 0
|
QRORCRWSRPKEHR-UHFFFAOYSA-N
|
c1ccc(OCC2=NCCN2)cc1
|
CC(C)c1ccccc1OCC1=NCCN1
| 0
|
GFYSWQDCHLWRMQ-UHFFFAOYSA-N
|
c1ccc(OCC2=NCCN2)cc1
|
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
| 1
|
KSMAGQUYOIHWFS-UHFFFAOYSA-N
|
c1ccc(OCC2=NCCN2)cc1
|
CC(=O)OC1CC2(C)[C@H](C[C@H](O)[C@H]3C4(C)CC[C@H](O)[C@@H](C)[C@@H]4CCC32C)/C1=C(\CCC=C(C)C)C(=O)O
| 0
|
IECPWNUMDGFDKC-VLWFJXRASA-N
|
C=C1CCC2C3CC[C@H]4CCCCC4[C@@H]3CC[C@H]12
|
CC(=O)O[C@H]1CC2(C)[C@H](C[C@H](O)[C@H]3C4(C)CC[C@H](O)[C@@H](C)[C@@H]4CCC32C)/C1=C(/CCC=C(C)C)C(=O)O
| 0
|
IECPWNUMDGFDKC-LTQQYQJISA-N
|
C=C1CCC2C3CC[C@H]4CCCCC4[C@@H]3CC[C@H]12
|
CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
| 0
|
QXWZQTURMXZVHJ-UHFFFAOYSA-N
|
c1ccc(-c2nccnc2-c2ccccc2)cc1
|
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H]2C[C@@]3([C@@H](C(=O)CO)CC[C@H]13)[C@@H](O)O2
| 0
|
QUQBHBRVKLEOEI-HRFKKPNWSA-N
|
O=C1C=C2CC[C@H]3[C@H](C2CC1)[C@@H]1C[C@@]2(CCC[C@H]32)CO1
|
O=c1[nH]c(C2=CC(N3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12
| 1
|
WGBZFQJXRNSUNB-UHFFFAOYSA-N
|
O=c1[nH]c(C2=CC(N3CCC(c4ccccc4)CC3)CC2)nc2ccccc12
|
Cc1ccc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1
| 0
|
IKEHSFKMCULMKJ-UHFFFAOYSA-N
|
O=c1[nH]c(NCCSCc2ccco2)ncc1Cc1cccnc1
|
Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1.Cl.Cl.Cl
| 0
|
HHRDZACHVMGHOB-UHFFFAOYSA-N
|
O=c1[nH]c(NCCSCc2ccco2)ncc1Cc1cccnc1
|
OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@@H]1c1ccncc1
| 1
|
KPUSUIKQQCFQCX-UXHICEINSA-N
|
c1ccc(C(c2ccccc2)[C@H]2C[C@@H]2c2ccncc2)cc1
|
CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O
| 0
|
UDIIBEDMEYAVNG-WYJFPGKYSA-N
|
C1CC[C@@H](O[C@H]2CCC[C@H](O[C@@H]3CCCCO3)C2)OC1
|
NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H](N)C[C@@H]2N)[C@@H](N)C[C@@H]1O
| 0
|
NLVFBUXFDBBNBW-OKZJGAMBSA-N
|
C1CC[C@@H](O[C@H]2CCC[C@H](O[C@@H]3CCCCO3)C2)OC1
|
COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
| 1
|
HXWLAJVUJSVENX-UHFFFAOYSA-N
|
c1ccc(C2CC3CCC(C2)N3)cc1
|
CC(=O)O[C@@H]1/C=C\C(C)=C/C[C@H](O)/C=C/C(C)=C\[C@@H](NC(=O)C(C)=O)[C@]2(C)C(=O)O[C@H](C1)[C@@H](C)C2=O
| 0
|
LSNBAGMWJRMBEO-WMSVOKOMSA-N
|
O=C1C[C@H]2CC/C=C\C=C/CC/C=C/C=C\CC1C(=O)O2
|
O=C1C[C@@H](c2cccnc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1
| 0
|
IRBPHPWKHMUDPB-INIZCTEOSA-N
|
O=C1C[C@@H](c2cccnc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1
|
O=C1CC[C@H](C(=O)N2CCCCC2)N1
| 1
|
GOWRRBABHQUJMX-MRVPVSSYSA-N
|
O=C1CC[C@H](C(=O)N2CCCCC2)N1
|
CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]12C
| 1
|
UBOIMZIXNXGQOH-WZUNSOFHSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1C2CCC2C3OCO[C@@H]3C[C@@H]21
|
CCC[C@@H]1O[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)O[C@H](C)OC(=O)OCC)O1
| 1
|
GCELVROFGZYBHY-ARLBBLJTSA-N
|
O=C1C=CC2C(=C1)CC[C@H]1C2CCC2C3OCO[C@@H]3C[C@@H]21
|
CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
| 1
|
ILKJAFIWWBXGDU-UHFFFAOYSA-N
|
O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OC3(CCCC3)OC12
|
CN[C@H]1[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@H](N)C[C@H]2N)OC[C@@]1(C)O
| 0
|
URWAJWIAIPFPJE-VHBBJIOPSA-N
|
C1=CO[C@@H](O[C@@H]2CCC[C@@H](O[C@H]3CCCCO3)C2)CC1
|
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O
| 0
|
IVBHGBMCVLDMKU-ODCFSMADSA-N
|
O=C1NCCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3CCS[C@@H]23)c2ccccc2)C1=O
|
CC1CCC(C(C)C)C(OC(=O)Cn2nc(-c3ccco3)oc2=O)C1
| 0
|
GDGPBCGLMHGTHF-UHFFFAOYSA-N
|
O=C(Cn1nc(-c2ccco2)oc1=O)OC1CCCCC1
|
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1nc(-c2ccco2)oc1=O
| 0
|
GDGPBCGLMHGTHF-IPYPFGDCSA-N
|
O=C(Cn1nc(-c2ccco2)oc1=O)OC1CCCCC1
|
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3O)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O
| 0
|
YCDUQXXFNZLWJU-XWQURZDVSA-N
|
O=C(Nc1cnc(Nc2ccccc2)nc1)N[C@H](C(=O)N[C@H]1C(=O)N2CCS[C@@H]12)c1ccccc1
|
C[C@H](F)OC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
| 1
|
VBDHBHIFSRQXKE-MRVPVSSYSA-N
|
O=C1NCc2cncn2-c2ccccc21
|
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
| 1
|
OFBIFZUFASYYRE-UHFFFAOYSA-N
|
O=C1NCc2cncn2-c2ccccc21
|
CCOC(=O)c1ncn2c1CN(CCF)C(=O)c1cc(F)ccc1-2
| 1
|
NRBIGDVWCXXFLI-UHFFFAOYSA-N
|
O=C1NCc2cncn2-c2ccccc21
|
CC(F)OC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
| 0
|
VBDHBHIFSRQXKE-UHFFFAOYSA-N
|
O=C1NCc2cncn2-c2ccccc21
|
CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2
| 1
|
FRIZVHMAECRUBR-UHFFFAOYSA-N
|
O=C1NCc2cncn2-c2ccccc21
|
CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C
| 1
|
UGGUCACMQFGWAH-UHFFFAOYSA-N
|
O=C1C=CC2C(=CCC3C2CCC2C3CC3OC(C4CCCCC4)OC32)C1
|
C[C@H]1[C@@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)[C@@H](O)CC[C@H](O)C[C@H](O)C[C@H](O)CC(=O)O[C@H]1C
| 0
|
GVMUFFMCUCUGSJ-ZYAKTYJHSA-N
|
O=C1CCCCCCCCCCCC2CCC[C@H](C[C@H](O[C@@H]3CCCCO3)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCO1)O2
|
COC1C(O)C(N)C(OC2OC(C(C)N)CCC2N)C(O)C1N(C)C(=O)CN
| 0
|
BIDUPMYXGFNAEJ-UHFFFAOYSA-N
|
C1CCC(OC2CCCCO2)CC1
|
NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
| 0
|
SYJXFKPQNSDJLI-UHFFFAOYSA-N
|
C1CCC(OC2CCCCO2)CC1
|
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