smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1scc2c1OCCO2)N1CCN(Cc2nnc[nH]2)CC1 ZINC000217153074 241238992 /nfs/dbraw/zinc/23/89/92/241238992.db2.gz XPSHOCCGOHVUKD-UHFFFAOYSA-N 0 1 335.389 0.595 50 70 ECIAMN CS(=O)(=O)N1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1 ZINC000218391690 241319540 /nfs/dbraw/zinc/31/95/40/241319540.db2.gz WOYXHXXCSZQOKP-UHFFFAOYSA-N 0 1 335.385 0.658 50 70 ECIAMN CCc1nc(SCC(=O)NCc2nnnn2-c2ccccc2)n[nH]1 ZINC000218401436 241319598 /nfs/dbraw/zinc/31/95/98/241319598.db2.gz YTJGVIOPPIRBTH-UHFFFAOYSA-N 0 1 344.404 0.751 50 70 ECIAMN CCc1n[nH]c(SCC(=O)NCc2nnnn2-c2ccccc2)n1 ZINC000218401436 241319601 /nfs/dbraw/zinc/31/96/01/241319601.db2.gz YTJGVIOPPIRBTH-UHFFFAOYSA-N 0 1 344.404 0.751 50 70 ECIAMN CNc1cc(C(=O)N2CCn3nc([C@@H](O)CN(C)C)cc3C2)ccn1 ZINC000218232531 241309172 /nfs/dbraw/zinc/30/91/72/241309172.db2.gz BFOVHBFYGRLSCY-HNNXBMFYSA-N 0 1 344.419 0.571 50 70 ECIAMN CS(=O)(=O)c1ccc(Br)c(C(=O)N2CCNCC2)c1 ZINC000159436172 436857782 /nfs/dbraw/zinc/85/77/82/436857782.db2.gz JPCVBJARYVZKLV-UHFFFAOYSA-N 0 1 347.234 0.898 50 70 ECIAMN Cc1nc([C@H](C)NC(=O)COc2ccc(-n3cnnn3)cc2)n[nH]1 ZINC000217206865 241240317 /nfs/dbraw/zinc/24/03/17/241240317.db2.gz QBYVJRYKIDOKHZ-VIFPVBQESA-N 0 1 328.336 0.345 50 70 ECIAMN Cc1noc(-c2cn(CCNC(=O)c3n[nH]c4ccccc43)nn2)n1 ZINC000217466947 241253283 /nfs/dbraw/zinc/25/32/83/241253283.db2.gz MTMIEHYHQLSMEZ-UHFFFAOYSA-N 0 1 338.331 0.943 50 70 ECIAMN Cn1nnnc1SCCNC(=O)CN1CC[C@@H](c2ccccc2)C1 ZINC000218385662 241318948 /nfs/dbraw/zinc/31/89/48/241318948.db2.gz KOSHWNFWNDWMJP-CQSZACIVSA-N 0 1 346.460 0.908 50 70 ECIAMN CN(CC(=O)N1CCN(Cc2nnc[nH]2)CC1)Cc1ccc(F)cc1 ZINC000218468063 241323954 /nfs/dbraw/zinc/32/39/54/241323954.db2.gz UURDVAOMRYSAFY-UHFFFAOYSA-N 0 1 346.410 0.720 50 70 ECIAMN COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H](C)c1n[nH]c(C)n1 ZINC000217067508 241236768 /nfs/dbraw/zinc/23/67/68/241236768.db2.gz MNMCWVYQNQFHAX-SSDOTTSWSA-N 0 1 339.377 0.260 50 70 ECIAMN CN(C)C[C@H](O)c1cc2n(n1)CCN(C(=O)c1ncoc1C1CC1)C2 ZINC000218571598 535957236 /nfs/dbraw/zinc/95/72/36/535957236.db2.gz QPQFARJSKXGZOB-AWEZNQCLSA-N 0 1 345.403 1.000 50 70 ECIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1nc2ccccc2n(C)c1=O ZINC000218328935 241315919 /nfs/dbraw/zinc/31/59/19/241315919.db2.gz GFPBCZJWSFJBOS-UCDYDWOKSA-N 0 1 342.399 0.381 50 70 ECIAMN O=C(Cn1cnc2ccccc2c1=O)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000217360766 241246220 /nfs/dbraw/zinc/24/62/20/241246220.db2.gz ALOYUUSNJUDOBV-GFCCVEGCSA-N 0 1 338.371 0.921 50 70 ECIAMN Nc1nc(N2CCN(C(=O)c3cc4sccc4[nH]3)CC2)cc(=O)[nH]1 ZINC000218141433 241300506 /nfs/dbraw/zinc/30/05/06/241300506.db2.gz JVORAXLSOBEIHM-UHFFFAOYSA-N 0 1 344.400 0.857 50 70 ECIAMN CCO[C@H]1CN(C(=O)c2ccc(N3CCN(C)CC3)cc2)C[C@@H]1O ZINC000218662847 535634892 /nfs/dbraw/zinc/63/48/92/535634892.db2.gz QEUTYSNQJNFKDJ-IRXDYDNUSA-N 0 1 333.432 0.660 50 70 ECIAMN CSCc1ccc(C(=O)N2CCN(c3cc(=O)[nH]c(N)n3)CC2)o1 ZINC000218250082 545920978 /nfs/dbraw/zinc/92/09/78/545920978.db2.gz IXYMOVZURDCQSC-UHFFFAOYSA-N 0 1 349.416 0.771 50 70 ECIAMN Cc1nc([C@@H](C)NC(=O)COc2ccc(-n3cnnn3)cc2)n[nH]1 ZINC000217206860 241241089 /nfs/dbraw/zinc/24/10/89/241241089.db2.gz QBYVJRYKIDOKHZ-SECBINFHSA-N 0 1 328.336 0.345 50 70 ECIAMN CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)Cn1ccc(=O)[nH]c1=O ZINC000217831681 241277485 /nfs/dbraw/zinc/27/74/85/241277485.db2.gz RIRRPABBJZKPST-UHFFFAOYSA-N 0 1 331.307 0.211 50 70 ECIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC(c2noc(C)n2)CC1 ZINC000218301262 534564305 /nfs/dbraw/zinc/56/43/05/534564305.db2.gz RFBRMTYXKAGDAC-AWEZNQCLSA-N 0 1 346.391 0.555 50 70 ECIAMN O[C@@H]1CN(Cc2cnc[nH]2)CCN(c2nnnn2-c2ccccc2)C1 ZINC000217530864 241255003 /nfs/dbraw/zinc/25/50/03/241255003.db2.gz UZBZHFDBYLNYQM-OAHLLOKOSA-N 0 1 340.391 0.069 50 70 ECIAMN O=c1[nH]c2cc3c(cc2cc1CN1CCN(CCO)CC1)OCO3 ZINC000218488900 241327142 /nfs/dbraw/zinc/32/71/42/241327142.db2.gz ITXIWSKLNANNOF-UHFFFAOYSA-N 0 1 331.372 0.367 50 70 ECIAMN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(C2CC2)n[nH]1 ZINC000218297565 241313898 /nfs/dbraw/zinc/31/38/98/241313898.db2.gz CQNDSPXSVZPDBR-NSHDSACASA-N 0 1 340.343 0.761 50 70 ECIAMN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(C2CC2)n1 ZINC000218297565 241313904 /nfs/dbraw/zinc/31/39/04/241313904.db2.gz CQNDSPXSVZPDBR-NSHDSACASA-N 0 1 340.343 0.761 50 70 ECIAMN Cc1nc(C)c(CC(=O)NCc2n[nH]c(-c3ccncc3)n2)c(=O)[nH]1 ZINC000218220156 241305099 /nfs/dbraw/zinc/30/50/99/241305099.db2.gz GHHVYMNPLNREEQ-UHFFFAOYSA-N 0 1 339.359 0.426 50 70 ECIAMN Cc1n[nH]c(C2CC2)c1C(=O)N1CCCn2nc([C@H](O)CO)cc2C1 ZINC000217737785 241272854 /nfs/dbraw/zinc/27/28/54/241272854.db2.gz QUJPMDQDXUPKPK-CQSZACIVSA-N 0 1 345.403 0.864 50 70 ECIAMN Nc1ncccc1CN1CCN(c2ncnc3nc[nH]c32)C[C@@H](O)C1 ZINC000217046766 241233969 /nfs/dbraw/zinc/23/39/69/241233969.db2.gz HQUHZHQSEKCDEH-LBPRGKRZSA-N 0 1 340.391 0.013 50 70 ECIAMN Cn1nnnc1SCCNC(=O)CN1CC[C@H](c2ccccc2)C1 ZINC000218385719 241319958 /nfs/dbraw/zinc/31/99/58/241319958.db2.gz KOSHWNFWNDWMJP-AWEZNQCLSA-N 0 1 346.460 0.908 50 70 ECIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1cn2ccc(C)cc2n1 ZINC000217210367 534567985 /nfs/dbraw/zinc/56/79/85/534567985.db2.gz SYGYHECEGJSITG-HNNXBMFYSA-N 0 1 340.387 0.729 50 70 ECIAMN COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H](C)c1n[nH]c(C)n1 ZINC000217067475 241236218 /nfs/dbraw/zinc/23/62/18/241236218.db2.gz MNMCWVYQNQFHAX-ZETCQYMHSA-N 0 1 339.377 0.260 50 70 ECIAMN CCc1nc(C)c(CC(=O)N2CCN(C3CCOCC3)CC2)c(=O)[nH]1 ZINC000218619088 241335368 /nfs/dbraw/zinc/33/53/68/241335368.db2.gz QVLPQCICTJOHBQ-UHFFFAOYSA-N 0 1 348.447 0.506 50 70 ECIAMN Cn1c(=O)[nH]cc(CC(=O)NCc2nc3ccc(Cl)cc3[nH]2)c1=O ZINC000217562615 241258802 /nfs/dbraw/zinc/25/88/02/241258802.db2.gz OWNXBWYBAVBENR-UHFFFAOYSA-N 0 1 347.762 0.462 50 70 ECIAMN O=C(Cn1cnc2ccccc2c1=O)N1CCC[C@H](c2nc[nH]n2)C1 ZINC000217360842 241246805 /nfs/dbraw/zinc/24/68/05/241246805.db2.gz ALOYUUSNJUDOBV-LBPRGKRZSA-N 0 1 338.371 0.921 50 70 ECIAMN Cc1cccc2c(=O)c(C(=O)N3C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)c[nH]c12 ZINC000216998759 545920373 /nfs/dbraw/zinc/92/03/73/545920373.db2.gz OSZBEKDYHZGLSZ-BETUJISGSA-N 0 1 339.351 0.523 50 70 ECIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1nc2cc(F)ccc2[nH]1 ZINC000216994532 534568245 /nfs/dbraw/zinc/56/82/45/534568245.db2.gz RHUOKIPDVOSJEV-AWEZNQCLSA-N 0 1 344.350 0.789 50 70 ECIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000218427875 534564936 /nfs/dbraw/zinc/56/49/36/534564936.db2.gz PHWZLNYTPSLGHH-HNNXBMFYSA-N 0 1 330.392 0.586 50 70 ECIAMN O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1)c1ccn2nnnc2c1 ZINC000218781943 241346462 /nfs/dbraw/zinc/34/64/62/241346462.db2.gz FPUNCHDLQKZSGX-FAAHXZRKSA-N 0 1 328.376 0.106 50 70 ECIAMN Cc1noc(-c2cn(CCNC(=O)c3[nH]nc4c3CCCC4)nn2)n1 ZINC000217466350 241251514 /nfs/dbraw/zinc/25/15/14/241251514.db2.gz ZWOBGCVLHVJQLN-UHFFFAOYSA-N 0 1 342.363 0.668 50 70 ECIAMN O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(C2CC2)n[nH]1 ZINC000218297603 241313594 /nfs/dbraw/zinc/31/35/94/241313594.db2.gz CQNDSPXSVZPDBR-LLVKDONJSA-N 0 1 340.343 0.761 50 70 ECIAMN O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(C2CC2)n1 ZINC000218297603 241313598 /nfs/dbraw/zinc/31/35/98/241313598.db2.gz CQNDSPXSVZPDBR-LLVKDONJSA-N 0 1 340.343 0.761 50 70 ECIAMN CNc1cc(C(=O)N2CCn3nc([C@H](O)CN(C)C)cc3C2)ccn1 ZINC000218232611 241307572 /nfs/dbraw/zinc/30/75/72/241307572.db2.gz BFOVHBFYGRLSCY-OAHLLOKOSA-N 0 1 344.419 0.571 50 70 ECIAMN CN(C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1ncoc1C1CC1)C2 ZINC000218571525 241332928 /nfs/dbraw/zinc/33/29/28/241332928.db2.gz QPQFARJSKXGZOB-CQSZACIVSA-N 0 1 345.403 1.000 50 70 ECIAMN Cc1n[nH]c(C2CC2)c1C(=O)N1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217737692 241273457 /nfs/dbraw/zinc/27/34/57/241273457.db2.gz QUJPMDQDXUPKPK-AWEZNQCLSA-N 0 1 345.403 0.864 50 70 ECIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1nc(N)nc2c1CCCC2 ZINC000218167037 241302486 /nfs/dbraw/zinc/30/24/86/241302486.db2.gz HSWHGBCNAHCGSE-DZGBDDFRSA-N 0 1 331.420 0.385 50 70 ECIAMN Cc1cc(N)n(CC(=O)NC2CCN(Cc3cccnc3)CC2)n1 ZINC000217491442 241253088 /nfs/dbraw/zinc/25/30/88/241253088.db2.gz VARXIQFLHOXLOZ-UHFFFAOYSA-N 0 1 328.420 0.950 50 70 ECIAMN Cc1cc(C(=O)N2CCC3(CC2)C(=O)NCCCN3C)nc(C)n1 ZINC000217023126 241228984 /nfs/dbraw/zinc/22/89/84/241228984.db2.gz HDRSHXGNLVOQNS-UHFFFAOYSA-N 0 1 331.420 0.520 50 70 ECIAMN CC(=O)c1ccc(C(=O)N2CCN(c3cc(=O)[nH]c(N)n3)CC2)s1 ZINC000218258196 241307450 /nfs/dbraw/zinc/30/74/50/241307450.db2.gz BIPYESKTVLPYHP-UHFFFAOYSA-N 0 1 347.400 0.579 50 70 ECIAMN CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccc2nc(C)[nH]c2c1 ZINC000218769654 534567159 /nfs/dbraw/zinc/56/71/59/534567159.db2.gz JDTIQMSULBJXQP-INIZCTEOSA-N 0 1 340.387 0.958 50 70 ECIAMN CN1CCN2CCN(Cc3cc4ccccc4n(C)c3=O)C[C@@H]2C1=O ZINC000217723494 241269661 /nfs/dbraw/zinc/26/96/61/241269661.db2.gz ARBSCIKRKHIKMM-QGZVFWFLSA-N 0 1 340.427 0.497 50 70 ECIAMN COc1ccc(-c2nc3c([nH]2)CN(C(=O)[C@@H]2CCC(=O)N2)CC3)cn1 ZINC000218246848 241307976 /nfs/dbraw/zinc/30/79/76/241307976.db2.gz KLYKFCWNYLVRPR-LBPRGKRZSA-N 0 1 341.371 0.644 50 70 ECIAMN