smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+](CC=C)[C@@H](Cn1c(-c2ccc(C)o2)nnc1N1CC[N@H+]2CCCC[C@@H]2C1)C(C)C ZINC001359265103 1069298784 /nfs/dbraw/zinc/29/87/84/1069298784.db2.gz YECDXSPXCARABK-PKTZIBPZSA-N 2 1 452.647 4.220 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2cccc(C)n2)nnc1N1C[C@@H]2CCC[N@H+]2C[C@@H]1C)C(C)C ZINC001359266412 1069301746 /nfs/dbraw/zinc/30/17/46/1069301746.db2.gz ZTEXALWJHOXPKN-SONWIMMPSA-N 2 1 463.674 4.020 20 30 JIEDMP CC(C)(C)c1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1CCCCC[NH+]1CCCCC1 ZINC001359515178 1069801835 /nfs/dbraw/zinc/80/18/35/1069801835.db2.gz MQERBSMYZTXEPG-UHFFFAOYSA-N 2 1 477.701 4.426 20 30 JIEDMP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2ccccc2F)nnc1N1CC[N@H+]2CCCC[C@@H]2C1)C(C)C ZINC001359265949 1069300712 /nfs/dbraw/zinc/30/07/12/1069300712.db2.gz PKUWFXGCYWNNPF-RDGATRHJSA-N 2 1 466.649 4.457 20 30 JIEDMP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2cccn2C)nnc1N1CCC[N@H+](C(C)(C)C)CC1)C(C)C ZINC001359266268 1069301436 /nfs/dbraw/zinc/30/14/36/1069301436.db2.gz XKPWMKHLGMQRMD-DEOSSOPVSA-N 2 1 467.706 4.293 20 30 JIEDMP Cc1nc(C#Cc2ccnc(-n3nc(C[N@@H+](C)C(C)C)c4c3C[NH2+]CC4)c2)c(C)n1-c1ccc(F)cc1 ZINC001164681653 719623418 /nfs/dbraw/zinc/62/34/18/719623418.db2.gz KNQICWJIOFQIAZ-UHFFFAOYSA-N 2 1 497.622 4.095 20 30 JIEDMP Cc1nc(C#Cc2ccnc(-n3nc(C[N@H+](C)C(C)C)c4c3C[NH2+]CC4)c2)c(C)n1-c1ccc(F)cc1 ZINC001164681653 719623426 /nfs/dbraw/zinc/62/34/26/719623426.db2.gz KNQICWJIOFQIAZ-UHFFFAOYSA-N 2 1 497.622 4.095 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1C[C@@H]2CCC[N@H+]2C[C@H]1C)C(C)C ZINC001359264498 1069295859 /nfs/dbraw/zinc/29/58/59/1069295859.db2.gz GTEUWEIVXCNPFG-ZSQFBXSQSA-N 2 1 473.669 4.188 20 30 JIEDMP CC(C)(C)[N@H+]1CCCN(c2nnc(-c3cccc(C#N)c3)n2CCCCC[NH+]2CCCC2)CC1 ZINC001359548259 1069854858 /nfs/dbraw/zinc/85/48/58/1069854858.db2.gz UASKSZHEYZTBGX-UHFFFAOYSA-N 2 1 463.674 4.393 20 30 JIEDMP Cc1ccc(C[NH+]=C(NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)Nc2ccccc2)cc1 ZINC000849060454 1067789953 /nfs/dbraw/zinc/78/99/53/1067789953.db2.gz ZCZCRDVZPPMCFK-UHFFFAOYSA-N 2 1 455.606 4.141 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1C[C@H]2CCC[N@H+]2C[C@@H]1C)C(C)C ZINC001359264496 1069295687 /nfs/dbraw/zinc/29/56/87/1069295687.db2.gz GTEUWEIVXCNPFG-HDYLNDSGSA-N 2 1 473.669 4.188 20 30 JIEDMP CSC1(Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(C[N@@H+](C)C(C)C)CC2)CC[NH+](C)CC1 ZINC001316403372 1066184510 /nfs/dbraw/zinc/18/45/10/1066184510.db2.gz UAYWHGCLPMJSME-UHFFFAOYSA-N 2 1 495.741 4.201 20 30 JIEDMP C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](NC(=S)NCC[NH+]1CCCCC1)c1ccnc2ccc(OC)cc21 ZINC001200439303 1068554341 /nfs/dbraw/zinc/55/43/41/1068554341.db2.gz QELPVBUJLMEKIQ-GOFZDKTCSA-N 2 1 493.721 4.131 20 30 JIEDMP C=CCOc1c(Br)cc(C[NH2+]Cc2cccc(C[NH+]3CCN(C)CC3)c2)cc1OC ZINC001318341030 1067023827 /nfs/dbraw/zinc/02/38/27/1067023827.db2.gz YDMSZTKFZSFKGR-UHFFFAOYSA-N 2 1 474.443 4.060 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1C[C@@H]2CCC[N@H+]2C[C@@H]1C)C(C)C ZINC001359264497 1069295505 /nfs/dbraw/zinc/29/55/05/1069295505.db2.gz GTEUWEIVXCNPFG-UCGXPXSYSA-N 2 1 473.669 4.188 20 30 JIEDMP CC(C)[C@H](Cn1c(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)[NH+]1CCCC1 ZINC001359665797 1070299329 /nfs/dbraw/zinc/29/93/29/1070299329.db2.gz GQJWYAHORLSSEA-VWLOTQADSA-N 2 1 477.701 4.280 20 30 JIEDMP Cc1ccc(C[NH+]=C(NCc2cccc(NC(=O)CC[NH+]3CCOCC3)c2)Nc2ccccc2)cc1 ZINC000849062520 1067791658 /nfs/dbraw/zinc/79/16/58/1067791658.db2.gz XMKQCLQPGTYULV-UHFFFAOYSA-N 2 1 485.632 4.414 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1C[C@H]2CCC[N@H+]2C[C@H]1C)C(C)C ZINC001359264495 1069295790 /nfs/dbraw/zinc/29/57/90/1069295790.db2.gz GTEUWEIVXCNPFG-DNRSQYFGSA-N 2 1 473.669 4.188 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccccc2F)nnc1N1CC[N@H+]2CCCC[C@@H]2C1)C(C)C ZINC001359265948 1069301044 /nfs/dbraw/zinc/30/10/44/1069301044.db2.gz PKUWFXGCYWNNPF-RCZVLFRGSA-N 2 1 466.649 4.457 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccccc2F)nnc1N1CC[N@H+]2CCCC[C@H]2C1)C(C)C ZINC001359265950 1069300766 /nfs/dbraw/zinc/30/07/66/1069300766.db2.gz PKUWFXGCYWNNPF-WIOPSUGQSA-N 2 1 466.649 4.457 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2cccc(C)n2)nnc1N1C[C@H]2CCC[N@H+]2C[C@@H]1C)C(C)C ZINC001359266411 1069301664 /nfs/dbraw/zinc/30/16/64/1069301664.db2.gz ZTEXALWJHOXPKN-JBRSBNLGSA-N 2 1 463.674 4.020 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2cccc(C)n2)nnc1N1C[C@H]2CCC[N@H+]2C[C@H]1C)C(C)C ZINC001359266413 1069301489 /nfs/dbraw/zinc/30/14/89/1069301489.db2.gz ZTEXALWJHOXPKN-VDKIKQQVSA-N 2 1 463.674 4.020 20 30 JIEDMP CC(C)[C@@H](Cn1c(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)[NH+]1CCCC1 ZINC001359665796 1070298024 /nfs/dbraw/zinc/29/80/24/1070298024.db2.gz GQJWYAHORLSSEA-RUZDIDTESA-N 2 1 477.701 4.280 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccc(C)o2)nnc1N1CC[N@H+]2CCCC[C@H]2C1)C(C)C ZINC001359265104 1069298896 /nfs/dbraw/zinc/29/88/96/1069298896.db2.gz YECDXSPXCARABK-XZOQPEGZSA-N 2 1 452.647 4.220 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2cccc(C)n2)nnc1N1C[C@@H]2CCC[N@H+]2C[C@H]1C)C(C)C ZINC001359266410 1069301360 /nfs/dbraw/zinc/30/13/60/1069301360.db2.gz ZTEXALWJHOXPKN-GIFXNVAJSA-N 2 1 463.674 4.020 20 30 JIEDMP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2ccc(C)o2)nnc1N1CC[N@H+]2CCCC[C@H]2C1)C(C)C ZINC001359265102 1069298308 /nfs/dbraw/zinc/29/83/08/1069298308.db2.gz YECDXSPXCARABK-GOTSBHOMSA-N 2 1 452.647 4.220 20 30 JIEDMP CC(C)(C)[N@H+]1CCCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)C[NH+]2CCCC2)CC1 ZINC001359597954 1070053773 /nfs/dbraw/zinc/05/37/73/1070053773.db2.gz JJNQUMKDXLEGJP-UHFFFAOYSA-N 2 1 463.674 4.249 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccc(C)o2)nnc1N1CC[N@H+]2CCCC[C@@H]2C1)C(C)C ZINC001359265101 1069298458 /nfs/dbraw/zinc/29/84/58/1069298458.db2.gz YECDXSPXCARABK-DHIUTWEWSA-N 2 1 452.647 4.220 20 30 JIEDMP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2ccccc2F)nnc1N1CC[N@H+]2CCCC[C@H]2C1)C(C)C ZINC001359265947 1069300867 /nfs/dbraw/zinc/30/08/67/1069300867.db2.gz PKUWFXGCYWNNPF-DHLKQENFSA-N 2 1 466.649 4.457 20 30 JIEDMP C=CC[NH+](CC=C)[C@H](Cn1c(-c2cccn2C)nnc1N1CCC[N@H+](C(C)(C)C)CC1)C(C)C ZINC001359266269 1069301703 /nfs/dbraw/zinc/30/17/03/1069301703.db2.gz XKPWMKHLGMQRMD-XMMPIXPASA-N 2 1 467.706 4.293 20 30 JIEDMP