CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
6,603,368
|
CC(NCCO)C(=O)C12CC3CC(CC(C3)C1)C2
|
6,603,402
|
CCCOc1ccc(N)cc1N
|
6,603,407
|
COc1ccc(-c2cn3cc(Cl)ccc3n2)cc1OC
|
6,603,408
|
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N=C2
|
6,603,430
|
COc1ccc(CCNc2ncnc3c2oc2ccccc23)cc1OC
|
6,603,439
|
O=C(Cc1ccccc1)OC(COCc1ccccc1)CN1CCOCC1
|
6,603,489
|
O=C(CN1CCCC1)NCC1(c2ccccc2)CCOCC1
|
6,603,516
|
OC(COc1ccc2c(c1)OCO2)CN1CCc2ccccc2C1
|
6,603,523
|
O=C(/N=c1/nc2ccccn2s1)c1ccccc1
|
6,603,538
|
FC(F)(F)c1ccc(N2CCOCC2)c(NC2=NCCCCC2)c1
|
6,603,547
|
C1CCCN(CCCCN2CCCCCC2)CC1
|
6,603,548
|
CCn1cc(C(=O)NCCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
|
6,603,549
|
O=C(Nc1ncccc1Cl)c1cccc(F)c1
|
6,603,552
|
CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CO1
|
6,603,616
|
O=c1c2[nH]c3ccc(F)cc3c2ncn1C1CCCCC1
|
6,603,617
|
CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CS1
|
6,603,627
|
CC1(C)NC(=O)N(CC(O)Cn2nnc3ccccc32)C1=O
|
6,603,642
|
Cc1nn(CCC(=O)O)c2nc(-c3cccnc3)cc(C(F)(F)F)c12
|
6,603,657
|
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)OC)C1
|
6,603,721
|
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
|
6,603,740
|
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
|
6,603,743
|
N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O
|
6,603,744
|
C[C@H]1CCC/C=C\[C@H]2C[C@@H](O)C[C@]2(O)C/C=C\C(=O)O1
|
6,603,748
|
N#CSc1ccc2oc(C3=NCCN3)cc2c1
|
6,603,761
|
Cn1c(=O)c2c(nc(/C=C\c3cccc(Cl)c3)n2C)n(C)c1=O
|
6,603,775
|
C/C=C\C[C@H](C)[C@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
|
6,603,783
|
N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1
|
6,603,786
|
CNc1ccc2oc(C[C@@H]3O[C@@]4(CC[C@H]3C)O[C@@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@@H](C)C[C@H]4C)nc2c1C(=O)O
|
6,603,796
|
N[C@@H]1CCc2cc(O)c(O)cc2C1
|
6,603,797
|
CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
|
6,603,798
|
CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
|
6,603,810
|
CC[C@H](C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
|
6,603,811
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
|
6,603,820
|
Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
|
6,603,831
|
CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@@H]12
|
6,603,834
|
CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
|
6,603,845
|
CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
|
6,603,851
|
Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
|
6,603,875
|
CC(C)N[C@@H](C)Cc1ccc(I)cc1
|
6,603,886
|
O=C(/C=C\c1ccc(O)cc1)c1ccc(O)cc1O
|
6,603,890
|
CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C\C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2
|
6,603,895
|
CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@H]1C2
|
6,603,903
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21
|
6,603,904
|
COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
|
6,603,908
|
Cc1ccccc1N1C(=O)c2cc(S(=O)ON)c(Cl)cc2N[C@H]1C
|
6,603,909
|
CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1
|
6,603,910
|
CN1C[C@@H](CS(=O)(=O)N(C)C)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
|
6,603,914
|
Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
|
6,603,921
|
CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
|
6,603,922
|
Cc1nnc2cc(-c3ccc(C(F)(F)F)cc3)cnn12
|
6,603,934
|
CN1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@@H]3C2)N(C)C1=O
|
6,603,943
|
Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
|
6,603,959
|
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C
|
6,603,962
|
Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1
|
6,603,964
|
C=C1C(=O)O[C@@H]2[C@@H]1CC/C(C)=C\CC[C@@]1(C)O[C@H]21
|
6,603,972
|
COc1cc2nc(N3CC=[N+](C(=O)c4ccco4)CC3)nc(N)c2cc1OC
|
6,603,977
|
O=c1ccc2c(OCCCCc3ccccc3)c3ccoc3cc2o1
|
6,603,979
|
CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
|
6,604,023
|
CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
|
6,604,029
|
N#CC(C#N)=C/C(N)=C(/C#N)c1cc(O)c(O)c(O)c1
|
6,604,039
|
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
|
6,604,060
|
CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
|
6,604,066
|
Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
|
6,604,097
|
CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O
|
6,604,101
|
COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC
|
6,604,122
|
NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O
|
6,604,159
|
CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
|
6,604,180
|
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
|
6,604,182
|
CC(=O)S[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@@H]12
|
6,604,204
|
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C
|
6,604,205
|
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C
|
6,604,207
|
CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
|
6,604,217
|
O=[N+]([O-])O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2O[N+](=O)[O-]
|
6,604,225
|
COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)[C@H](C)CC(=O)C[C@@H]1OC
|
6,604,230
|
CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)(N)C1
|
6,604,246
|
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C
|
6,604,259
|
CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12
|
6,604,264
|
O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1
|
6,604,268
|
O=C(Nc1ccccc1)OC[C@H](CN1CCCCC1)OC(=O)Nc1ccccc1
|
6,604,277
|
CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
|
6,604,296
|
CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C
|
6,604,308
|
O[C@@H]1[C@@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
|
6,604,319
|
C=C1[C@@H]2C[C@@]3([C@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@]4([C@H]1N(CC)C5)[C@H]3C[C@H]2O
|
6,604,337
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1C
|
6,604,346
|
CC(=O)O[C@H]1C[C@H]2CC[C@@H]3[C@@H](CC[C@]4(C)[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@@H]34)[C@]2(C)C[C@H]1[N+]1(C)CCCCC1
|
6,604,352
|
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@H]1C
|
6,604,356
|
CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
|
6,604,366
|
C/C=C1\C[N@@+]2(C)CC[C@@]34C(=C(C=O)[C@H]1C[C@H]32)Nc1ccccc14
|
6,604,373
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
6,604,382
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
6,604,402
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]1OC(=O)c2ccccc21
|
6,604,406
|
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1
|
6,604,416
|
CCN[C@@H]1C[C@H](N)[C@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@@](C)(O)[C@@H](NC)[C@@H]1O
|
6,604,442
|
COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC
|
6,604,446
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCC[C@@H]21
|
6,604,458
|
CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
|
6,604,463
|
CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13
|
6,604,468
|
COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@@H](C[C@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3
|
6,604,477
|
CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4
|
6,604,502
|
CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
|
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