CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
860,063 | COc1ccccc1NC(=O)CSc1nccc(=O)[nH]1 |
860,469 | Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1 |
863,921 | Cc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12 |
866,368 | C=CCn1c(=S)[nH]c2ccc(Br)cc2c1=O |
866,396 | COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(=S)[nH]c2c1 |
866,577 | O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCOCC1 |
867,085 | COc1ccc(-c2nc(-c3ccncc3)no2)cc1OC |
868,433 | Clc1ccccc1OCCn1ccnc1 |
868,903 | Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 |
870,241 | O=C1Nc2ccc(S(=O)(=O)NCc3ccccn3)c3cccc1c23 |
870,385 | O=c1c2c(nc3c(-c4cccc5ccccc45)c[nH]n13)CCC2 |
870,501 | Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(N)n2)o1 |
870,979 | O=S(=O)(Cc1ccccc1)N1CCc2ccccc21 |
874,396 | COc1cc2[nH]c(=O)n(-c3ccccc3)c(=O)c2cc1OC |
875,166 | Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O |
876,159 | CCC(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1 |
876,573 | N#Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O |
876,988 | CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21 |
877,833 | Oc1cnc2ccccc2c1CN1CCOCC1 |
878,147 | CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1 |
879,133 | Nc1nc(-c2ccccc2)cc(N2CCCCC2)n1 |
881,569 | COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C |
884,966 | CN(C)S(=O)(=O)Nc1ccccc1C(N)=O |
885,495 | Cc1ccnc(N(C(=O)c2cccs2)C(=O)c2cccs2)c1 |
886,522 | CC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 |
886,683 | COCc1cc(C)nc(NC2CCCCC2)c1C#N |
888,621 | Cc1cccc2nc(C(F)(F)F)nc(=O)n12 |
888,783 | O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1 |
889,425 | CCc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O |
890,163 | NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3 |
890,639 | CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3 |
890,823 | C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S |
891,582 | Cc1cccc(-n2ncc3c(N4CCc5ccccc54)ncnc32)c1 |
891,850 | N#Cc1nc(-c2ccccc2F)oc1N1CCCC1 |
891,859 | N#Cc1nc(-c2cccs2)oc1N1CCN(c2ccccc2)CC1 |
891,917 | CCOc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1 |
891,939 | Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1 |
891,940 | CN(C)c1oc(-c2ccccc2Cl)nc1C#N |
891,955 | COc1ccc(CCNC(=O)c2nn(C)cc2Cl)cc1 |
892,112 | COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1 |
892,116 | N#Cc1nc(-c2ccccc2Cl)oc1N1CCOCC1 |
892,182 | CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1 |
892,243 | Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1 |
892,357 | CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N |
892,396 | N#Cc1nc(-c2cccs2)oc1N1CCOCC1 |
892,445 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1 |
892,464 | N#Cc1nc(-c2cccs2)oc1NCc1ccco1 |
892,982 | Cc1cc(C)c(C#N)c(N2CCCC2)n1 |
893,088 | O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCCCC1 |
893,444 | CCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1 |
893,547 | Cc1cccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c1C |
893,621 | O=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1 |
893,693 | CCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1 |
893,702 | C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1 |
893,940 | O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1 |
894,015 | CCCC(=O)NC1C2CC3CC(C2)CC1C3 |
894,128 | C=CCn1c(CCC(=O)O)ccc1-c1ccccc1 |
894,144 | O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CCC(=O)O |
894,226 | CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1 |
894,312 | O=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1 |
894,384 | O=C1NC(=O)c2cc(NC(=O)C3CCCCC3)ccc21 |
894,399 | COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1 |
894,447 | COc1ccc(Br)cc1C(=O)Nc1ccc(O)cc1 |
895,359 | CCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N |
895,975 | COC(=O)c1cc(NC(=O)C2CC2)cc(C(=O)OC)c1 |
896,090 | COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2 |
898,280 | COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2c1CCCCC2 |
898,956 | CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2 |
899,019 | CN(C)CCNC(=O)c1cc2ccccc2oc1=O |
899,250 | CC(=O)Nc1nc(CC(C)C)cc2c1c(=O)oc1ccccc12 |
905,708 | Cc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(C)cc2)cc1 |
906,996 | COC(=O)Cc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O |
907,669 | C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C |
910,585 | CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1 |
913,777 | COc1ccc(-c2ccc(-c3noc(-c4ccco4)n3)c(OC)n2)cc1 |
913,801 | COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccs2)n1 |
913,865 | CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1 |
920,276 | CC(C)n1c(Nc2ccccc2)nc2ccccc21 |
921,199 | Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1 |
924,639 | O=C(NC1=NCCS1)c1ccc(-c2ccc(Cl)cc2)o1 |
925,441 | Cc1ccc(C)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1 |
928,003 | O=C(Cc1ccc2cccnc2c1)c1ccc(O)cc1O |
929,209 | c1ccc2c3c([nH]c2c1)[C@@H]1[C@H]2CC[C@H]([C@H]4CCCN[C@H]42)N1CC3 |
930,113 | Cc1ccccc1-n1nc(C(=O)O)c(C)c(C#N)c1=O |
930,735 | O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12 |
933,257 | CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O |
933,785 | CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 |
934,102 | Cc1csc2nc3ccccc3c(=O)n12 |
934,582 | O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1 |
935,115 | COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC |
935,137 | CNC(=O)c1cc2ccc(OC)cc2oc1=O |
935,150 | COc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1 |
935,199 | CCc1ccccc1NS(=O)(=O)c1cc(C)ccc1OC |
935,338 | COc1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1 |
936,318 | CCCc1nc2ccccc2n2cc3c(=O)n(C)c(=O)n(C)c3c12 |
936,550 | CCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12 |
936,608 | C=CCn1c(O)c(/C(CC)=N/Cc2cccnc2)c(=O)[nH]c1=O |
936,901 | CCOC(=O)c1ccccc1N/C=C1\CCCC1=O |
937,181 | O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccnc1 |
937,296 | C=CCn1c(O)c(/C(C)=N/CCN2CCOCC2)c(=O)[nH]c1=O |
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