SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
Cn1c(=O)c2c(ncn2C)n(C)c1=O
| 1
|
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
Cn1c(=O)[nH]c2ncn(C)c2c1=O
| 1
|
QUNWUDVFRNGTCO-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O
| 1
|
HJPRDDKCXVCFOH-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
| 1
|
CMKUGKVVUUGBHJ-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C
| 1
|
AWKLBIOQCIORSB-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
| 1
|
KYHQZNGJUGFTGR-LURJTMIESA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
Cn1cnc2c1c(=O)[nH]c(=O)n2C
| 0
|
YAPQBXQYLJRXSA-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
| 1
|
KYHQZNGJUGFTGR-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
| 1
|
BYPFEZZEUUWMEJ-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
CCCn1c(=O)[nH]c(=O)c2[nH]cnc21
| 0
|
SIQPXVQCUCHWDI-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
| 0
|
KSCFJBIXMNOVSH-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
CO[C@H]1CCC[C@H]2C1=C(C(=O)O)N1C(=O)C([C@H](C)O)[C@H]21
| 0
|
ICFDDEJRXZSWTA-FSXKDMGSSA-N
|
O=C1C[C@@H]2[C@H]3CCCCC3=CN12
|
CO[C@H]1CCC[C@H]2C1=C(C=O)N1C(=O)C([C@H](C)O)[C@H]21
| 0
|
YSAVYPNUQIIOPU-STBKIEMCSA-N
|
O=C1C[C@@H]2[C@H]3CCCCC3=CN12
|
CN1C[C@@H](CSc2ccccn2)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
| 1
|
VCRAKEDGLIINLR-LIRRHRJNSA-N
|
C1=C2c3cccc4[nH]cc(c34)C[C@@H]2NC[C@H]1CSc1ccccn1
|
O=C(CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1)c1ccc(F)cc1
| 1
|
FAHGZANUNVVDFL-UHFFFAOYSA-N
|
O=C(CN1CCC(c2ccccc2)C(COc2ccc3c(c2)OCO3)C1)c1ccccc1
|
Cc1nn(C)c2c1N(c1ccccc1)C(=O)CC(=O)N2C
| 1
|
BFWACMHTIVUWJS-UHFFFAOYSA-N
|
O=C1CC(=O)N(c2ccccc2)c2cn[nH]c2N1
|
CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
| 1
|
VMWNQDUVQKEIOC-ZDUSSCGKSA-N
|
c1ccc2c(c1)C[C@@H]1NCCc3cccc-2c31
|
O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
| 1
|
OYYDSUSKLWTMMQ-UHFFFAOYSA-N
|
O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(c1ccccc1)c1ccccc1
|
CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O
| 0
|
WZWYJBNHTWCXIM-RAXLEYEMSA-N
|
O=C1C(=CNc2ccccn2)NS(=O)(=O)c2ccsc21
|
CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2
| 0
|
BPEWUONYVDABNZ-UHFFFAOYSA-N
|
O=C1C=CC2C(=C1)CCC1C3CCC(=O)OC3CCC21
|
Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCCC3)cc2)n2cncc12
| 1
|
DKCHQSQIPABWFR-UHFFFAOYSA-N
|
c1ccc(Nc2ncc(-c3ccc(OCCN4CCCC4)cc3)n3cncc23)cc1
|
CN(CCN(C)CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC2C(N(C)C)C1=O)CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC2C(N(C)C)C1=O
| 0
|
AETAHUARDZYWMT-UHFFFAOYSA-N
|
O=C1CC2CC3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NCNCCNCNC(=O)C1=CC2C(=O)C3=Cc4ccccc4CC3CC2CC1=O
|
CN1CCN(CC(=O)C2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)[C@H]4[C@@H](O)CC32C)CC1
| 1
|
CZBOZZDZNVIXFC-SIEOOWAASA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C(C(=O)CN3CCNCC3)CC[C@H]21
|
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-VRRJBYJJSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C(C(=O)CN3CCNCC3)CC[C@H]21
|
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1ccc2c(c1)n(C)c(=O)n2C
| 0
|
SWWIFYLTBJTDBS-LLVKDONJSA-N
|
O=C1C[C@H](c2ccc3[nH]c(=O)[nH]c3c2)c2c(cc[nH]c2=O)O1
|
COc1ccc(C(NC(=O)c2cc3ncccn3n2)C2CC(O)C2)cn1
| 0
|
QPAMILFQGUHPOF-UHFFFAOYSA-N
|
O=C(NC(c1cccnc1)C1CCC1)c1cc2ncccn2n1
|
CC12CCC(CC1=O)C2(C)C
| 1
|
DSSYKIVIOFKYAU-UHFFFAOYSA-N
|
O=C1CC2CCC1C2
|
Cc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl
| 1
|
XMSLRELXMCKGCB-UHFFFAOYSA-N
|
O=C(c1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
|
CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1
| 0
|
OEKWJQXRCDYSHL-UHFFFAOYSA-N
|
c1ccc(C2CC2Nc2ncnc3c2nnn3C2CCCC2)cc1
|
Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)[C@H]1CCOC3
| 1
|
USEITRSTDJBLBU-IPJUCJBFSA-N
|
c1ccc2c(c1)CC1[C@H]3CCOCC23CCN1CC1CC1
|
CC[C@@]12CCN(CC3CCC3)[C@H](Cc3ccc(O)cc31)C2(C)C
| 1
|
IUUBFDSJJHOTDI-TZIWHRDSSA-N
|
c1ccc2c(c1)C[C@@H]1CC2CCN1CC1CCC1
|
CC=CCC=CCCC(=O)C1OC1C(N)=O
| 0
|
GVEZIHKRYBHEFX-UHFFFAOYSA-N
|
C1CO1
|
C1CO1
| 1
|
IAYPIBMASNFSPL-UHFFFAOYSA-N
|
C1CO1
|
C[C@@H]1O[C@@H]1P(=O)(O)O
| 1
|
YMDXZJFXQJVXBF-STHAYSLISA-N
|
C1CO1
|
CC1OC1P(=O)(O)O
| 1
|
YMDXZJFXQJVXBF-UHFFFAOYSA-N
|
C1CO1
|
CCCC1OC1(CC)C(N)=O
| 1
|
WBLPIVIXQOFTPQ-UHFFFAOYSA-N
|
C1CO1
|
C[C@H]1O[C@H]1P(=O)(O)O
| 1
|
YMDXZJFXQJVXBF-GBXIJSLDSA-N
|
C1CO1
|
CCC[C@H]1O[C@@]1(CC)C(N)=O
| 1
|
WBLPIVIXQOFTPQ-HTRCEHHLSA-N
|
C1CO1
|
C/C=C/C/C=C/CCC(=O)C1OC1C(N)=O
| 0
|
GVEZIHKRYBHEFX-ZIMISOLQSA-N
|
C1CO1
|
CCC[C@@H]1O[C@]1(CC)C(N)=O
| 1
|
WBLPIVIXQOFTPQ-XPUUQOCRSA-N
|
C1CO1
|
CCC[C@@H]1OC1(CC)C(N)=O
| 1
|
WBLPIVIXQOFTPQ-UUEFVBAFSA-N
|
C1CO1
|
C[C@@H]1O[C@H]1P(=O)(O)O
| 1
|
YMDXZJFXQJVXBF-HRFVKAFMSA-N
|
C1CO1
|
ClCC1CO1.NCCNCCNCCNCCN
| 0
|
GMRWGQCZJGVHKL-UHFFFAOYSA-N
|
C1CO1
|
CC(C)CC1C(=O)N2CCCC2C2OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12
| 1
|
ZOBUOKPWCAUBFK-UHFFFAOYSA-N
|
O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1
|
CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12
| 0
|
OZVBMTJYIDMWIL-UHFFFAOYSA-N
|
O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1
|
CCCN(CCC)CCc1cc(O)c2[nH]c(O)cc2c1
| 1
|
WNZPNGDPMZZIGO-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CCCN(CCC)CCc1ccc(O)c2[nH]c(O)cc12
| 1
|
NNCXOZUMKBODCV-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CCCN(CCC)CCc1cccc2[nH]c(O)cc12
| 1
|
FBYFJOVKHROJSY-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CCCN(CCC)CCc1ccc2[nH]c(O)cc2c1
| 1
|
HWOSGSFJHIJPLM-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CCCN(CCC)CCc1ccc(O)c2[nH]c(C)cc12
| 1
|
OXJQQWIZMPBVPF-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CCCNC(Cc1cccc2[nH]c(O)cc12)NCCC
| 1
|
WXIZVFVOQSRUJU-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12
| 0
|
IKBKZGMPCYNSLU-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
| 1
|
JZQKKSLKJUAGIC-NSHDSACASA-N
|
c1ccc2[nH]ccc2c1
|
CN(C)CCc1c[nH]c2ccc(O)cc12
| 1
|
VTTONGPRPXSUTJ-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
| 1
|
LDCYZAJDBXYCGN-VIFPVBQESA-N
|
c1ccc2[nH]ccc2c1
|
CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
| 1
|
QVDSEJDULKLHCG-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
| 1
|
QIVBCDIJIAJPQS-VIFPVBQESA-N
|
c1ccc2[nH]ccc2c1
|
CC[C@H](N)Cc1c[nH]c2ccccc12
| 1
|
ZXUMUPVQYAFTLF-JTQLQIEISA-N
|
c1ccc2[nH]ccc2c1
|
CC(C)NCC(O)COc1cccc2[nH]ccc12
| 0
|
JZQKKSLKJUAGIC-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
| 0
|
KQKPFRSPSRPDEB-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
| 1
|
LDCYZAJDBXYCGN-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
NC(Cc1c[nH]c2ccccc12)C(=O)O
| 1
|
QIVBCDIJIAJPQS-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CCC(N)Cc1c[nH]c2ccccc12
| 1
|
ZXUMUPVQYAFTLF-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12
| 1
|
JZQKKSLKJUAGIC-LLVKDONJSA-N
|
c1ccc2[nH]ccc2c1
|
CCCCCN=C(N)N/N=C\c1c[nH]c2ccc(OC)cc12
| 0
|
IKBKZGMPCYNSLU-JAIQZWGSSA-N
|
c1ccc2[nH]ccc2c1
|
CC[C@@H](N)Cc1c[nH]c2ccccc12
| 1
|
ZXUMUPVQYAFTLF-SNVBAGLBSA-N
|
c1ccc2[nH]ccc2c1
|
COc1ccc2[nH]ccc2c1
| 1
|
DWAQDRSOVMLGRQ-UHFFFAOYSA-N
|
c1ccc2[nH]ccc2c1
|
Fc1ccc(Cn2c(C3CCCNC3)nc3ccccc32)cc1
| 1
|
VIEHHRQCEMIKCL-UHFFFAOYSA-N
|
c1ccc(Cn2c(C3CCCNC3)nc3ccccc32)cc1
|
CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
| 1
|
AXIFLPLKZRNVDP-UHFFFAOYSA-N
|
c1ccc(Cn2c(C3CCCNC3)nc3ccccc32)cc1
|
CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 1
|
XMAYWYJOQHXEEK-ZEQKJWHPSA-N
|
c1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(N4CCNCC4)cc3)O2)cc1
|
CC1(C)[C@H](NC/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
| 0
|
SVCBRLZHNYYDKK-JPEBENEDSA-N
|
N=C(CN[C@H]1CNC1=O)c1cscn1
|
CC1(C)[C@H](NC/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
| 0
|
SVCBRLZHNYYDKK-DYCBTQOFSA-N
|
N=C(CN[C@H]1CNC1=O)c1cscn1
|
NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
| 0
|
MFFMDFFZMYYVKS-UHFFFAOYSA-N
|
O=C(CCCc1ccccc1)N1CCn2cnnc2C1
|
O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2
| 1
|
CPZBLNMUGSZIPR-UHFFFAOYSA-N
|
O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2
|
C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
| 0
|
JVLBPIPGETUEET-GAAHOAFPSA-O
|
O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5
|
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C
| 0
|
WDZCUPBHRAEYDL-QBTFJLLOSA-N
|
O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c(/C=N/N5CCN(C6CCCC6)CC5)cc4c3C2=O)N1
|
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
| 0
|
WDZCUPBHRAEYDL-QFWJEWEWSA-N
|
O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c(/C=N/N5CCN(C6CCCC6)CC5)cc4c3C2=O)N1
|
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
| 1
|
WSEQXVZVJXJVFP-FQEVSTJZSA-N
|
c1ccc(C2OCc3ccccc32)cc1
|
CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
| 1
|
LJBBMCNHIUJBDU-UHFFFAOYSA-N
|
c1ccc(C2OCc3ccccc32)cc1
|
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
| 1
|
WSEQXVZVJXJVFP-UHFFFAOYSA-N
|
c1ccc(C2OCc3ccccc32)cc1
|
CNCCC[C@]1(c2ccccc2)OC(C)(C)c2ccccc21
| 1
|
LJBBMCNHIUJBDU-HXUWFJFHSA-N
|
c1ccc(C2OCc3ccccc32)cc1
|
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
| 1
|
WSEQXVZVJXJVFP-HXUWFJFHSA-N
|
c1ccc(C2OCc3ccccc32)cc1
|
O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ccn(CCN3CCCC3)c2c1
| 1
|
WRKOZRHIFLAIFZ-UHFFFAOYSA-N
|
O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ccn(CCN3CCCC3)c2c1
|
C#CC1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CCC21C
| 0
|
VIKNJXKGJWUCNN-DKQUAYRMSA-N
|
O=C1C=C2CC[C@H]3[C@H](CCC4CCC[C@H]43)[C@@H]2CC1
|
CC12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@H]43)[C@@H]1CCC2O
| 0
|
NPAGDVCDWIYMMC-PRONPTRCSA-N
|
O=C1C=C2CC[C@H]3[C@H](CCC4CCC[C@H]43)[C@@H]2CC1
|
CNC/C=C(/c1ccc(Br)cc1)c1cccnc1
| 1
|
AZFZKANGXPSDEA-NVNXTCNLSA-N
|
C=C(c1ccccc1)c1cccnc1
|
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
| 1
|
OYPPVKRFBIWMSX-SXGWCWSVSA-N
|
C=C(c1ccccc1)c1cccnc1
|
CNCC=C(c1ccc(Br)cc1)c1cccnc1
| 1
|
AZFZKANGXPSDEA-UHFFFAOYSA-N
|
C=C(c1ccccc1)c1cccnc1
|
CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1
| 1
|
OYPPVKRFBIWMSX-UHFFFAOYSA-N
|
C=C(c1ccccc1)c1cccnc1
|
COC(=O)COc1ccc([C@H](CC(=O)OC)c2c3[nH]snc-3ccc2=O)cc1OC
| 0
|
UOOMEMBFKJOSNB-LBPRGKRZSA-N
|
O=c1ccc2ns[nH]c-2c1Cc1ccccc1
|
COC1CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(N(C)C)C3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)OC(C)C1O
| 0
|
RZPAKFUAFGMUPI-UQXMPEMXSA-N
|
O=C1C[C@@H](OC2CCCCO2)C[C@@H](OC2CCCCO2)CC[C@]2(CO2)C(=O)CCCCO1
|
CC1(C)O[C@H]2[C@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]23)O1
| 1
|
KJADKKWYZYXHBB-UOKLYIGXSA-N
|
C1O[C@H]2[C@H](COC3OCO[C@@H]32)O1
|
CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1
| 1
|
ZCGOMHNNNFPNMX-UHFFFAOYSA-N
|
c1ccc(C2CCC(N3CCC(c4ccccc4)CC3)CC2)cc1
|
C[C@@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
| 1
|
ZCGOMHNNNFPNMX-YHYDXASRSA-N
|
c1ccc(C2CCC(N3CCC(c4ccccc4)CC3)CC2)cc1
|
O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1)c1ccc(F)cc1
| 1
|
YCNCIZWAGQTWBI-IBGZPJMESA-N
|
O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1)c1ccccc1
|
C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
| 0
|
LKAJKIOFIWVMDJ-IYRCEVNGSA-N
|
c1n[nH]c2c1CC1[C@@H](CC[C@H]3[C@@H]4CCCC4CC[C@H]13)C2
|
C[C@H]1C[C@@H]2CCC[C@](N3CC[C@H]3C(=O)O)(C1)C2
| 1
|
QSHSNHOKINENDI-MNXVOIDGSA-N
|
C1CN([C@]23CCC[C@H](CCC2)C3)C1
|
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
| 0
|
YQNQNVDNTFHQSW-UHFFFAOYSA-N
|
O=C(Nc1nccs1)c1ccccc1
|
CN1CCN(CCCCn2c(O)cn(N=Cc3ccc(-c4ccc(Cl)cc4)o3)c2=O)CC1
| 1
|
AFGPVGJVUMWQDE-UHFFFAOYSA-N
|
O=c1n(CCCCN2CCNCC2)ccn1N=Cc1ccc(-c2ccccc2)o1
|
O=C(O)CCCCC1SCC2NC(=O)NC21
| 1
|
YBJHBAHKTGYVGT-UHFFFAOYSA-N
|
O=C1NC2CSCC2N1
|
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