CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
6,604,506
|
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21
|
6,604,512
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
|
6,604,542
|
O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
|
6,604,543
|
O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
|
6,604,554
|
CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
|
6,604,555
|
CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
|
6,604,575
|
COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC
|
6,604,620
|
O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc2o1
|
6,604,626
|
CC(=O)Oc1ccc(/C=C\C(=O)C[C@@H]2O[C@@H](Oc3cc(OC(C)=O)c4c(c3)O[C@@H](c3ccc(OC(C)=O)cc3)CC4=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
|
6,604,648
|
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
|
6,604,677
|
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
|
6,604,679
|
CC(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
|
6,858,403
|
CSc1ccc(/C=N/n2nnnc2N)cc1
|
6,858,424
|
Clc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
|
6,858,570
|
C(=N/n1cnnc1)\c1cccc2ccccc12
|
6,858,650
|
CCn1c2ccccc2c2cc(/C=N/n3cnnc3)ccc21
|
6,859,150
|
FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1
|
6,859,153
|
Nc1nc2ccccc2n1/N=C/c1ccc(-c2ccccc2)o1
|
6,859,233
|
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2c(c1)OCO2
|
6,869,728
|
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
|
6,869,876
|
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
|
6,871,195
|
CN1/C(=C/C=N/n2cnnc2)C(C)(C)c2ccccc21
|
6,880,170
|
Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1
|
6,880,689
|
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12
|
6,880,740
|
COCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
|
6,881,187
|
CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(C3CCCC3)c(C)nc21
|
6,881,209
|
COCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
|
6,881,246
|
CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)c(C)nc21
|
6,881,537
|
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1
|
6,889,088
|
Nc1nnnn1/N=C/c1cccc(Oc2ccccc2)c1
|
6,889,521
|
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1C
|
6,889,843
|
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1
|
6,889,889
|
O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccs3)c2ncn1-c1ccccc1
|
6,890,025
|
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1
|
6,890,081
|
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1
|
6,890,185
|
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
|
6,890,216
|
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC
|
6,890,385
|
O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCC1=CCCCC1
|
6,890,691
|
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1
|
6,900,072
|
CN(C)c1ccc(/C=N/n2ncc3ccccc32)cc1
|
6,901,113
|
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O
|
6,901,699
|
C(=N/n1cnnc1)\c1ccc(N2CCOCC2)s1
|
6,934,782
|
C/C(=N\O)C(=O)NCCN1CCCCC1
|
6,997,824
|
Cn1cc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21
|
6,997,825
|
Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21
|
7,041,550
|
C=CCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C(/C#N)c1nc2ccccc2n1C
|
9,554,615
|
N/C(=N\O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
|
9,554,673
|
CN(C)/C=N/c1c(C#N)cnn1-c1ncnc2sc(-c3ccccc3)cc12
|
9,554,684
|
CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3
|
9,554,685
|
Clc1nc2sccn2c1/C=N/n1cnc2ccccc21
|
9,555,252
|
C(=N/n1cncn1)\c1ccc(N2CCOCC2)cc1
|
9,555,296
|
Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21
|
9,555,297
|
Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21
|
9,568,650
|
CN1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1
|
9,568,651
|
CN1CCc2c(sc(/N=C/c3cccs3)c2C(N)=O)C1
|
9,568,661
|
CN(C)/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1
|
9,568,671
|
Cc1cccc(NC(=O)C23CCC(C)(/C(=N/O)C2)C3(C)C)c1
|
9,568,672
|
COc1ccc(C2C(C#N)=C(/N=C/N3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1OC
|
9,568,673
|
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
|
9,568,674
|
CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1
|
9,568,785
|
Cc1cccn2c(=O)c(/C=N/O)c(N3CCCCC3)nc12
|
9,579,595
|
N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1NC(=O)c1ccccc1
|
9,579,597
|
N/C(=N\S(=O)(=O)c1ccc(Cl)s1)c1ccccc1
|
9,595,220
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
|
9,601,281
|
COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
|
9,614,332
|
C[n+]1cccc(CNC(=O)/C=N/O)c1
|
11,972,598
|
CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C
|
11,972,609
|
CC(=O)[C@@H]1[C@H]2[C@@H](C(=O)[C@H]3OC[C@H]2O3)[C@@H]2C=Cc3ccccc3N12
|
13,456,556
|
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1
|
16,411,130
|
Cc1nc(/N=C(\N)Nc2ccccc2)nc2ccccc12
|
16,411,580
|
Cc1ccc(-c2ccc(/C=N/c3ncn[nH]3)o2)cc1Cl
|
16,677,983
|
C[C@@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@@H](C)O.[Cu]
|
22,299,137
|
C=CCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21
|
23,684,972
|
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H]2COP(=O)([O-])O[C@@H]2[C@H]1O
|
23,684,994
|
C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1
|
54,675,779
|
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
|
54,676,164
|
CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1
|
54,676,228
|
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
|
54,676,763
|
C=CCn1c(=O)c(C(=O)Nc2ccccc2O)c(O)c2ccccc21
|
54,677,784
|
COc1cc(O)c2c(O)c3c(c4c2c1[C@@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C(O)[C@]1(O)C3=O
|
54,678,420
|
CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OC)c(O)c2ccccc21
|
54,679,522
|
CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21
|
54,679,534
|
CCOC(=O)c1ccccc1NC(=O)c1c(O)c2ccccc2n(CC)c1=O
|
54,682,073
|
Cc1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
|
54,682,192
|
O=c1cc(O)c2c(=O)n3c4c(cccc4c2o1)CCC3
|
54,682,375
|
O=C(NCc1ccccn1)c1c(O)c2cccc3c2n(c1=O)CC3
|
54,682,379
|
O=C(NCC1CCCO1)c1c(O)c2cccc3c2n(c1=O)CC3
|
54,682,381
|
COc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1
|
54,682,384
|
O=C(NCCO)c1c(O)c2cccc3c2n(c1=O)CC3
|
54,682,411
|
COc1ccccc1CNC(=O)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O
|
54,682,906
|
O=C(Nc1nccs1)c1c(O)c2cccc3c2n(c1=O)CCC3
|
54,683,149
|
COc1cc2[nH]c(=O)c(C(=O)NCCCN3CCCCC3)c(O)c2cc1OC
|
54,683,755
|
COC(=O)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
|
54,683,759
|
O=C(Nc1ccccn1)c1c(O)c2cccc3c2n(c1=O)CCC3
|
54,683,837
|
CC1CCc2cc(F)cc3c(O)c(C(=O)NCC4CCCO4)c(=O)n1c23
|
54,685,843
|
CCCn1c2c(c(O)c(C(=O)Nc3ccc(OC)cc3)c1=O)CCCC2
|
54,685,844
|
CCCn1c2c(c(O)c(C(=O)Nc3ccc(OCC)cc3)c1=O)CCCC2
|
54,686,435
|
COc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1
|
54,686,772
|
CCN(CC)CCNC(=O)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O
|
54,686,776
|
O=c1cc(O)cc(/C=C\c2ccc(O)c(O)c2)o1
|
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