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 |
Subsets and Splits