SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
C[C@@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O
| 0
|
NONJJLVGHLVQQM-FQMFCJFBSA-N
|
O=C(COc1ccccc1)N[C@H]1C(=O)N2CCS[C@@H]12
|
CC[C@@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O
| 0
|
HOCWPKXKMNXINF-IATRGZMQSA-N
|
O=C(COc1ccccc1)N[C@H]1C(=O)N2CCS[C@@H]12
|
CC[C@@H](Oc1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12
| 0
|
HOCWPKXKMNXINF-DVZHBHJUSA-N
|
O=C(COc1ccccc1)N[C@H]1C(=O)N2CCS[C@@H]12
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
| 0
|
FHFYDNQZQSQIAI-UHFFFAOYSA-N
|
O=c1cc[nH]c2cc(N3CCNCC3)ccc12
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21
| 0
|
ZEKZLJVOYLTDKK-VIFPVBQESA-N
|
O=c1cc[nH]c2cc(N3CCNCC3)ccc12
|
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
| 0
|
XBJBPGROQZJDOJ-UHFFFAOYSA-N
|
O=c1cc[nH]c2cc(N3CCNCC3)ccc12
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
| 0
|
OGJPXUAPXNRGGI-UHFFFAOYSA-N
|
O=c1cc[nH]c2cc(N3CCNCC3)ccc12
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
| 0
|
ZEKZLJVOYLTDKK-UHFFFAOYSA-N
|
O=c1cc[nH]c2cc(N3CCNCC3)ccc12
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21
| 0
|
ZEKZLJVOYLTDKK-SECBINFHSA-N
|
O=c1cc[nH]c2cc(N3CCNCC3)ccc12
|
CC1(C)S[C@@H]2[C@H](NC(=O)C(N=Cc3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
| 0
|
BWENFVHXWNVVGN-IHBAFOEMSA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)C(N=Cc1ccco1)c1ccccc1
|
CC12C=CC(=O)C=C1C(Cl)=CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
| 1
|
YTJIBEDMAQUYSZ-UHFFFAOYSA-N
|
O=C1C=CC2C(=C1)C=CC1C3CCCC3CCC21
|
COC1(NC(=O)CSC(F)(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21
| 0
|
ZFWIJNBHTQTHLR-UHFFFAOYSA-N
|
O=C1CC2OCC(CSc3nnn[nH]3)=CN12
|
COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21
| 0
|
UHRBTBZOWWGKMK-UHFFFAOYSA-N
|
O=C1CC2OCC(CSc3nnn[nH]3)=CN12
|
CCC[C@H](C)C1(CC)C(=O)NC(=S)NC1=O
| 1
|
IUJDSEJGGMCXSG-ZETCQYMHSA-N
|
O=C1CC(=O)NC(=S)N1
|
CCC[C@H](C)C1(CCSC)C(=O)NC(=S)NC1=O
| 1
|
KEMCRVSPPRNENL-QMMMGPOBSA-N
|
O=C1CC(=O)NC(=S)N1
|
C=CCC1([C@@H](C)CCC)C(=O)NC(=S)NC1=O
| 1
|
XLOMZPUITCYLMJ-QMMMGPOBSA-N
|
O=C1CC(=O)NC(=S)N1
|
CCC[C@H](CC)C1(CC)C(=O)NC(=S)NC1=O
| 1
|
SSWATJQIZBUQQZ-QMMMGPOBSA-N
|
O=C1CC(=O)NC(=S)N1
|
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
| 0
|
IUJDSEJGGMCXSG-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=S)N1
|
CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O
| 1
|
KEMCRVSPPRNENL-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=S)N1
|
C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O
| 1
|
XLOMZPUITCYLMJ-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=S)N1
|
CCCC(CC)C1(CC)C(=O)NC(=S)NC1=O
| 1
|
SSWATJQIZBUQQZ-UHFFFAOYSA-N
|
O=C1CC(=O)NC(=S)N1
|
CCC[C@@H](CC)C1(CC)C(=O)NC(=S)NC1=O
| 1
|
SSWATJQIZBUQQZ-MRVPVSSYSA-N
|
O=C1CC(=O)NC(=S)N1
|
CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O
| 1
|
IUJDSEJGGMCXSG-SSDOTTSWSA-N
|
O=C1CC(=O)NC(=S)N1
|
C=CCC1([C@H](C)CCC)C(=O)NC(=S)NC1=O
| 1
|
XLOMZPUITCYLMJ-MRVPVSSYSA-N
|
O=C1CC(=O)NC(=S)N1
|
COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)cc1
| 1
|
RMWIVORSAIIDAU-UHFFFAOYSA-N
|
O=C(c1ccccc1)c1coc2cccc(CN3CCNCC3)c12
|
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
| 0
|
AYAPZOUDXCDGIF-FRFVDRIFSA-M
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1cccc2ccccc12
|
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
| 0
|
GPXLMGHLHQJAGZ-JTDSTZFVSA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)c1cccc2ccccc12
|
C=C1C(=O)OC2C1CCC1(C)OC13CC=C(C)C23
| 0
|
UVJYAKBJSGRTHA-UHFFFAOYSA-N
|
C=C1C(=O)OC2C1CCC1OC13CC=CC23
|
COCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)C(c4ccccc4)NC3(C)C)[C@H]2SC1(C)C
| 0
|
QTQPGZVDUCMVLK-KRWWSPQJSA-N
|
O=C1[C@@H](N2CNC(c3ccccc3)C2=O)[C@H]2SCCN12
|
COCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)C(c4ccc(O)cc4)NC3(C)C)[C@H]2SC1(C)C
| 0
|
XMNFWSAYWSUJMH-KRWWSPQJSA-N
|
O=C1[C@@H](N2CNC(c3ccccc3)C2=O)[C@H]2SCCN12
|
CC1(C)NC(=O)[C@H](/C=C\c2ccccc2)O1
| 1
|
VEZXEOWXHFHYHC-IQQGHNRFSA-N
|
O=C1NCO[C@H]1/C=C\c1ccccc1
|
O=C(O)C=C1C=CC(=O)O1
| 1
|
AYFXPGXAZMFWNH-UHFFFAOYSA-N
|
C=C1C=CC(=O)O1
|
CC(=O)N1CCc2ccc(N(C(=O)C=Cc3cccc(C#N)c3)N3CCN(CCC4CCCC4)CC3)cc21
| 1
|
NBKUEHKOWOUYIC-UHFFFAOYSA-N
|
O=C(C=Cc1ccccc1)N(c1ccc2c(c1)NCC2)N1CCN(CCC2CCCC2)CC1
|
COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC)[C@@H]1OC
| 1
|
FPGCYQVKNKEGRQ-PWSWVSMHSA-N
|
c1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2CCCC[C@@H]2CN1CC3
|
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
| 0
|
XNOPRXBHLZRZKH-UHFFFAOYSA-N
|
O=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1
|
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cc(Cl)c2c(c1)OCO2
| 1
|
KWVKLAILXQDVBQ-VIFPVBQESA-N
|
O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(cc[nH]c2=O)O1
|
NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12
| 1
|
WVPSKSLAZQPAKQ-QWRGUYRKSA-N
|
O=c1ccn(-c2ccccc2)c2nc(N3C[C@@H]4C[C@H]4C3)ccc12
|
O=C(NCCc1ccc(O)c(O)c1)C12CC3C[C@H](C1)C[C@@H](C3)C2
| 1
|
ZWKFENYDXISLGK-WWMCIYDGSA-N
|
O=C(NCCc1ccccc1)C12CC3C[C@H](C1)C[C@@H](C3)C2
|
O=C1NS(=O)(=O)c2ccccc21
| 1
|
CVHZOJJKTDOEJC-UHFFFAOYSA-N
|
O=C1NS(=O)(=O)c2ccccc21
|
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
| 0
|
MYPYJXKWCTUITO-UHFFFAOYSA-N
|
O=C1CCc2ccc(cc2)Oc2cc3cc(c2OC2OCCCC2OC2CCCCO2)Oc2ccc(cc2)CC2NC(=O)C(NC(=O)C3NC(=O)CN1)c1cccc(c1)-c1ccccc1CNC2=O
|
CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
| 0
|
BGDKAVGWHJFAGW-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)NCc1ccncc1
|
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
| 0
|
XDRYMKDFEDOLFX-UHFFFAOYSA-N
|
c1ccc(OCCCCCOc2ccccc2)cc1
|
CC1(C)O[C@@H]2C[C@H]3C4CCC5CC(=O)CCC5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1
| 1
|
GZBONOYGBJSTHF-SGWZXRSCSA-N
|
O=C1CCC2C(CCC3C2CCC2C4OCO[C@@H]4C[C@@H]32)C1
|
O=C(O)C1=C(CN2C=CC(CCS(=O)(=O)O)C=C2)CSC2C(NC(=O)C(NC(=O)c3[nH]cnc3C(=O)O)c3ccccc3)C(=O)N12
| 0
|
YALNTXWTRLXCQR-UHFFFAOYSA-N
|
O=C(NC(C(=O)NC1C(=O)N2C=C(CN3C=CCC=C3)CSC12)c1ccccc1)c1cnc[nH]1
|
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO
| 1
|
SOQJPQZCPBDOMF-PRVHBSMNSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C(OC(=O)c3ccccc3)CC[C@H]21
|
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO
| 1
|
SOQJPQZCPBDOMF-YCUXZELOSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C(OC(=O)c3ccccc3)CC[C@H]21
|
O=C1NC(=NC2CC2)O[C@@H]1c1ccccc1
| 1
|
DNRKTAYPGADPGW-SNVBAGLBSA-N
|
O=C1NC(=NC2CC2)O[C@@H]1c1ccccc1
|
[C-]#[N+]C(=Cc1ccc(O)cc1)C(=Cc1ccc(O)cc1)[N+]#[C-]
| 0
|
YBMVKDUTYAGKEW-UHFFFAOYSA-N
|
C(C=Cc1ccccc1)=Cc1ccccc1
|
C[N]C(=Cc1ccc(O)cc1)C(=Cc1ccc(O)cc1)[N]C
| 0
|
SBVMUFINPJNGIY-UHFFFAOYSA-N
|
C(C=Cc1ccccc1)=Cc1ccccc1
|
N#CC(=Cc1ccc(O)cc1)C(C#N)=Cc1ccc(O)cc1
| 0
|
OKFZCZSKKKVBDG-UHFFFAOYSA-N
|
C(C=Cc1ccccc1)=Cc1ccccc1
|
CC(C)(C)c1cc(CN2CCN(CC(O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O
| 1
|
ZGSFWANJADAZQC-UHFFFAOYSA-N
|
c1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1
|
Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
| 0
|
QMHSXPLYMTVAMK-UHFFFAOYSA-N
|
C(=Cc1ccc2ccccc2[nH+]1)c1ccn(-c2ccccc2)c1
|
Cc1cc2ccccc2n1CCNC(=O)C=Cc1ccc(OCCO)c(OCCO)c1
| 1
|
TZRAKNUSEBSQQN-UHFFFAOYSA-N
|
O=C(C=Cc1ccccc1)NCCn1ccc2ccccc21
|
COc1cc(C=CC(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC
| 1
|
YBHUXHFZLMFETJ-UHFFFAOYSA-N
|
O=C(C=Cc1ccccc1)NCCn1ccc2ccccc21
|
COc1cc(C=CC(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC
| 1
|
WUYOECAJFJFUFC-UHFFFAOYSA-N
|
O=C(C=Cc1ccccc1)NCCn1ccc2ccccc21
|
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC
| 1
|
QEVHRUUCFGRFIF-UVINULQHSA-N
|
O=C(O[C@@H]1CC[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C1)c1ccccc1
|
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-GWPFRJGASA-N
|
O=C(O[C@@H]1CC[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C1)c1ccccc1
|
COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2[C@H](C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H](OC)[C@H]2OC(C)=O)CN1CC3
| 1
|
MDMGHDFNKNZPAU-DVWLFUTGSA-N
|
O=C(O[C@@H]1CC[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C1)c1ccccc1
|
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC
| 1
|
FQUMWACBNIURCJ-XBKJPYRMSA-N
|
O=C(O[C@@H]1CC[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C1)c1ccccc1
|
CC1(C)OC2CC3C4CCc5cc(O)ccc5C4(F)C(O)CC3(C)C2(C(=O)CO)O1
| 1
|
LPHSGBZKAFGLQI-UHFFFAOYSA-N
|
c1ccc2c(c1)CCC1C2CCC2C1CC1OCOC12
|
CCCN(CCC)[C@H]1Cc2cccc3cc(O)cc(c23)C1
| 1
|
TWUJBHBRYYTEDL-KRWDZBQOSA-N
|
c1cc2c3c(cccc3c1)CCC2
|
CCCN(CCC)C1Cc2cccc3cc(O)cc(c23)C1
| 1
|
TWUJBHBRYYTEDL-UHFFFAOYSA-N
|
c1cc2c3c(cccc3c1)CCC2
|
COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
| 0
|
SRZNHPXWXCNNDU-GULBITTBSA-N
|
C=C1SC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@@H]23)S1
|
COC1(NC(=O)C2SC(=C(C#N)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
| 0
|
FZOYGONWCVHVOG-GULBITTBSA-N
|
C=C1SC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@@H]23)S1
|
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
| 0
|
SRZNHPXWXCNNDU-QJOPWCIASA-N
|
C=C1SC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@@H]23)S1
|
CO[C@@]1(NC(=O)C2SC(=C(C#N)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
| 0
|
FZOYGONWCVHVOG-QJOPWCIASA-N
|
C=C1SC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@@H]23)S1
|
C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1
| 1
|
JNAHVYVRKWKWKQ-CYBMUJFWSA-N
|
c1ccc2[nH]c(C3CCCN3)nc2c1
|
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C
| 0
|
VVWYOYDLCMFIEM-UHFFFAOYSA-N
|
c1ccc2c(c1)Cc1ccccc1O2
|
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
| 0
|
GZHFODJQISUKAY-UHFFFAOYSA-N
|
c1ccc2c(c1)Cc1ccccc1O2
|
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
| 0
|
XLBIBBZXLMYSFF-UHFFFAOYSA-M
|
c1ccc2c(c1)Cc1ccccc1O2
|
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
| 1
|
VVIAGPKUTFNRDU-STQMWFEESA-N
|
O=c1[nH]cnc2c1N[C@@H](CNc1ccccc1)CN2
|
CC(C)=CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
| 1
|
WQLKYMCVATYGQT-UHFFFAOYSA-N
|
O=c1ccn(-c2ccccc2)n1-c1ccccc1
|
CCCCc1c(O)c(=O)n(-c2ccccc2)n1-c1ccccc1
| 1
|
NDLTWRJQAGLUDE-UHFFFAOYSA-N
|
O=c1ccn(-c2ccccc2)n1-c1ccccc1
|
CCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
| 0
|
MAZZTRQUQJUGQM-UHFFFAOYSA-N
|
O=c1ccn(-c2ccccc2)n1-c1ccccc1
|
CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
| 0
|
PKYKNPLSFOKASK-UHFFFAOYSA-N
|
O=c1ccn(-c2ccccc2)n1-c1ccccc1
|
N=C1SCCN1c1ccc(Cl)cc1N
| 1
|
YYPCUGJKDYEIHT-UHFFFAOYSA-N
|
N=C1SCCN1c1ccccc1
|
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C
| 1
|
BFPYWIDHMRZLRN-MFKWGIFDSA-N
|
c1ccc2c(c1)CC[C@@H]1[C@H]2CCC2CCC[C@@H]21
|
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C
| 1
|
IMSSROKUHAOUJS-XIYVOTBMSA-N
|
c1ccc2c(c1)CC[C@@H]1[C@H]2CCC2CCC[C@@H]21
|
C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@@H]2O
| 0
|
VOXZDWNPVJITMN-OBVSXPTNSA-N
|
c1ccc2c(c1)CC[C@@H]1[C@H]2CCC2CCC[C@@H]21
|
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
| 0
|
XUKUURHRXDUEBC-KAYWLYCHSA-N
|
O=C(Nc1ccccc1)c1c[nH]c(-c2ccccc2)c1-c1ccccc1
|
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
| 0
|
XUKUURHRXDUEBC-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)c1c[nH]c(-c2ccccc2)c1-c1ccccc1
|
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
| 0
|
HSUGRBWQSSZJOP-RTWAWAEBSA-N
|
O=C1C[C@H](c2ccccc2)Sc2ccccc2N1
|
CN(C)CCN1C(=O)C[C@H](c2ccccc2)Sc2ccccc21
| 1
|
QJJXOEFWXSQISU-GOSISDBHSA-N
|
O=C1C[C@H](c2ccccc2)Sc2ccccc2N1
|
O[C@@H]1[C@@H](O[C@@H]2[C@@H](OCCOCCO[C@H](O)C(Cl)(Cl)Cl)[C@H](O)[C@H](O)O[C@H]2COCCO[C@H](O)C(Cl)(Cl)Cl)O[C@H](COCCOCCO[C@@H](O)C(Cl)(Cl)Cl)C[C@@H]1O[C@@H](O)C(Cl)(Cl)Cl
| 1
|
WJMRYHIVTCVMEG-TWBNKPQOSA-N
|
C1CC[C@@H](O[C@@H]2CCCOC2)OC1
|
CC[C@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@H]13
| 1
|
JMPUQJQXECRLKY-ZTHYBROUSA-N
|
O=C1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5
|
O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
| 1
|
FBVFZWUMDDXLLG-UHFFFAOYSA-N
|
O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
|
O=C1C2[C@H]3C=C[C@@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
| 1
|
AERLHOTUXIJQFV-LDZURRIXSA-N
|
O=C1C2[C@H]3C=C[C@@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1
| 0
|
VAAUVRVFOQPIGI-UHFFFAOYSA-N
|
N=C(C(=O)NC1C(=O)N2C=C(CSc3nc(=O)c(=O)[nH][nH]3)CSC12)c1cscn1
|
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
| 1
|
XEEQGYMUWCZPDN-DOMZBBRYSA-N
|
c1ccc2c(C[C@H]3CCCCN3)ccnc2c1
|
NC(=O)Cn1c(O)c(-c2ccccc2)c2ccccc21
| 1
|
WRSWZGSPGKSNEK-UHFFFAOYSA-N
|
c1ccc(-c2c[nH]c3ccccc23)cc1
|
CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21
| 1
|
SXYFFMXPDDGOEK-UHFFFAOYSA-N
|
c1ccc(-c2c[nH]c3ccccc23)cc1
|
CC(C)n1c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
| 1
|
FJLGEFLZQAZZCD-VVZAMHAXSA-N
|
c1ccc(-c2c[nH]c3ccccc23)cc1
|
CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
| 1
|
FJLGEFLZQAZZCD-UHFFFAOYSA-N
|
c1ccc(-c2c[nH]c3ccccc23)cc1
|
CC(C)n1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
| 1
|
FJLGEFLZQAZZCD-FUTHQCHMSA-N
|
c1ccc(-c2c[nH]c3ccccc23)cc1
|
CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
| 1
|
FJLGEFLZQAZZCD-JUFISIKESA-N
|
c1ccc(-c2c[nH]c3ccccc23)cc1
|
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
| 1
|
FJLGEFLZQAZZCD-MCBHFWOFSA-N
|
c1ccc(-c2c[nH]c3ccccc23)cc1
|
CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
| 0
|
FJLGEFLZQAZZCD-VAWYXSNFSA-N
|
c1ccc(-c2c[nH]c3ccccc23)cc1
|
CN(CCN(C)CNC(=O)C1=C(O)C(N(C)C)C2CC3C(C(=O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C1=O)CNC(=O)C1=C(O)C(N(C)C)C2CC3C(C(=O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C1=O
| 0
|
LTGWHAWUBWJGIJ-UHFFFAOYSA-N
|
O=C(NCNCCNCNC(=O)C1=CCC2CC3Cc4ccccc4C(=O)C3C(=O)C2C1=O)C1=CCC2CC3Cc4ccccc4C(=O)C3C(=O)C2C1=O
|
C#CC1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)C3CCC21C
| 1
|
ZQLOAGFNRKBEAJ-UHFFFAOYSA-N
|
C1=C2CCC3C4CCCC4CCC3C2Cc2cnn(-c3ccccc3)c21
|
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
| 0
|
GZSOSUNBTXMUFQ-YFAPSIMESA-N
|
O=c1cc(-c2ccccc2)oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc12
|
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