CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
937,508 | C=CCn1c(O)c(/C(C)=N/C2CC2)c(=O)[nH]c1=O |
938,026 | Cc1cc2nn(-c3cccc4ccccc34)nc2cc1N |
938,219 | O=C1CCCC/C1=C\Nc1ccccc1C(=O)O |
941,408 | c1ccc2c(N3CCCCC3)nc(N3CCCC3)nc2c1 |
941,462 | CN1C[C@@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21 |
941,699 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl |
943,152 | Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3 |
943,673 | Cc1cc(C)nc(NC2=NCC(=O)N2CCc2c[nH]c3ccccc23)n1 |
944,882 | N#Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)o1 |
945,443 | CCCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)OCC |
947,363 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1 |
947,805 | O=c1c[n+]([O-])c2ccccc2n1OCc1c(F)cccc1F |
951,071 | CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21 |
951,593 | O=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 |
952,055 | COC(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12 |
952,078 | CCOC(=O)c1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)o1 |
952,079 | CCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)o1 |
953,064 | COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccs1 |
953,585 | Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 |
953,656 | Cc1ccc(-c2nn3c(C)nnc3s2)cc1N |
954,208 | Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)C2CCCCC2)c(C)c1 |
957,413 | Fc1ccccc1N1CCN(Cc2nc(-c3ccccc3)no2)CC1 |
957,800 | Cc1ccc(C(=O)CS(C)(=O)=O)cc1 |
958,619 | COCc1cc(C)nc(N2CCc3ccccc32)c1C#N |
960,831 | O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccco1 |
961,957 | CCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 |
962,627 | Clc1ccc2c(N3CCCC3)ccnc2c1 |
963,027 | OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1 |
969,139 | Cc1cc(C)n(C(=O)COc2c(C)cccc2C)n1 |
969,465 | COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC |
969,502 | CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2 |
969,626 | CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCC2 |
969,875 | O=C(O)c1ccc(CNc2ccccc2C(=O)O)cc1 |
970,117 | Cn1nc(C(=O)Nc2cccnc2)c2ccccc2c1=O |
970,542 | CCOC(=O)c1c(-c2ccc(OC)cc2)nc2nonc2c1N |
971,039 | COC(=O)c1ccccc1NC(=O)n1cc(C)cn1 |
971,345 | CCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1 |
971,620 | Nc1nc(-c2cccnc2)nn1C(=O)Cc1ccccc1 |
972,528 | CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C |
973,047 | Cc1nc(C)c(-c2csc(Nc3cccnc3)n2)s1 |
973,141 | O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCO2 |
973,290 | CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O |
973,358 | O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccccn2)no1 |
973,704 | CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N |
973,715 | COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2 |
973,716 | COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2 |
974,163 | COC(=O)COc1cc(C)cc2oc(=O)c(CC(=O)OC)c(C)c12 |
974,184 | CCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12 |
974,192 | CCOC(=O)c1c(C)nc2ncccn12 |
974,197 | CCNc1oc(-c2cccc3ccccc23)nc1C#N |
974,361 | Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc2nsnc12 |
974,498 | CNC(=O)c1cc2cccc(OC)c2oc1=O |
974,684 | Cc1cc(-c2ccc(Cl)cc2)n2nc(N)nc2n1 |
974,772 | CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N |
974,773 | O=C(O)c1ccc2cccc(Cl)c2c1O |
974,925 | Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1 |
974,979 | Cc1cc(C)n(-c2nc3ccccc3[nH]c2=O)n1 |
975,565 | CCOC(=O)CSc1cccc2cccnc12 |
975,625 | O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O |
975,628 | Cc1ccc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2c1 |
975,656 | O=C(CSc1cccc2cccnc12)N1CCCC1 |
975,698 | Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12 |
975,766 | COc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)c(OC)c1 |
975,807 | COC(=O)COc1ccc2oc(=O)cc(C)c2c1 |
976,139 | Cc1c(=O)n(OCc2ccccc2F)c2ccccc2[n+]1[O-] |
976,211 | c1ccc(-c2ccccc2-c2nc(-c3cccnc3)no2)cc1 |
976,285 | Cc1csc2nc(=O)c(-c3ccccc3)nn12 |
976,556 | COc1ccc(-c2nc(SC)n(C(=O)c3ccco3)n2)cc1 |
976,569 | CNc1nc(OC)nc(N2CCOCC2)n1 |
976,727 | COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21 |
976,757 | CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1 |
976,766 | O=c1c[n+]([O-])c2ccccc2n1OCc1ccccn1 |
976,966 | Cc1c(=O)n(OCc2ccccn2)c2ccccc2[n+]1[O-] |
976,976 | COC(=O)c1ccccc1COn1c(=O)c(C)[n+]([O-])c2ccccc21 |
977,324 | CC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2 |
977,348 | CC(=O)Nc1nc(CCC(C)C)cc2c1c(=O)oc1ccccc12 |
977,415 | Cc1nnc(SCc2ccccc2C#N)n1-c1ccccc1 |
977,790 | O=C(O)Cn1nnn(-c2ccccc2)c1=S |
977,792 | CCCc1nnc(SCc2ccc(OC)cc2)n1N |
984,148 | CCCc1cc(-c2[nH]ncc2-c2ccc(C(=O)OCC)o2)c(O)cc1O |
989,240 | O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2cccc(Cl)c2)CC1 |
993,250 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1 |
993,322 | COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1 |
995,089 | CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2 |
996,494 | Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(N)=O)no1 |
1,002,206 | CC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 |
1,002,641 | O=C(Nc1ccc(Br)c2cccnc12)c1ccc(Cn2cc(Cl)cn2)o1 |
1,007,763 | O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1ccco1 |
1,011,410 | CCc1c(C)sc(NC(=O)c2ccc(Br)o2)c1C(=O)OC |
1,015,563 | O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1 |
1,015,601 | CN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1 |
1,016,562 | COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1 |
1,017,694 | O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc(-n2cnnc2)ccc1Cl |
1,026,525 | COc1cc2nc(-c3ccc(Br)o3)oc(=O)c2cc1OC |
1,026,537 | CCOc1ccccc1C(=O)Nc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1 |
1,026,625 | CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)c1 |
1,033,230 | O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1 |
1,034,418 | Clc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1 |
1,034,419 | Fc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1 |
1,034,422 | N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 |
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