smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCNC(=S)N1CCC([NH+]2CCC(N3CC[NH+](C)CC3)CC2)CC1 ZINC001200217709 1067853395 /nfs/dbraw/zinc/85/33/95/1067853395.db2.gz YZEZEKYJMVFQNG-UHFFFAOYSA-N 2 0 465.796 4.178 20 30 JIEDRP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2ccc(C)o2)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1)C(C)C ZINC001359265103 1069298760 /nfs/dbraw/zinc/29/87/60/1069298760.db2.gz YECDXSPXCARABK-PKTZIBPZSA-N 2 0 452.647 4.220 20 30 JIEDRP 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 1069301735 /nfs/dbraw/zinc/30/17/35/1069301735.db2.gz ZTEXALWJHOXPKN-SONWIMMPSA-N 2 0 463.674 4.020 20 30 JIEDRP CC(C)(C)CC[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(C)(C)C[NH+]2CCCC2)CC1 ZINC001359546610 1069850911 /nfs/dbraw/zinc/85/09/11/1069850911.db2.gz KUHAFYCWMUYJIK-UHFFFAOYSA-N 2 0 477.701 4.497 20 30 JIEDRP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2ccccc2F)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1)C(C)C ZINC001359265949 1069300696 /nfs/dbraw/zinc/30/06/96/1069300696.db2.gz PKUWFXGCYWNNPF-RDGATRHJSA-N 2 0 466.649 4.457 20 30 JIEDRP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2cccn2C)nnc1N1CCC[N@@H+](C(C)(C)C)CC1)C(C)C ZINC001359266268 1069301420 /nfs/dbraw/zinc/30/14/20/1069301420.db2.gz XKPWMKHLGMQRMD-DEOSSOPVSA-N 2 0 467.706 4.293 20 30 JIEDRP 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 1069295843 /nfs/dbraw/zinc/29/58/43/1069295843.db2.gz GTEUWEIVXCNPFG-ZSQFBXSQSA-N 2 0 473.669 4.188 20 30 JIEDRP CC(C)(C)[N@@H+]1CCCN(c2nnc(-c3cccc(C#N)c3)n2CCCCC[NH+]2CCCC2)CC1 ZINC001359548259 1069854854 /nfs/dbraw/zinc/85/48/54/1069854854.db2.gz UASKSZHEYZTBGX-UHFFFAOYSA-N 2 0 463.674 4.393 20 30 JIEDRP C=CCN(Cc1ccccc1)c1nnc(C(C)(C)C)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001359257314 1069258304 /nfs/dbraw/zinc/25/83/04/1069258304.db2.gz HEWMLWNCSMSNRB-UHFFFAOYSA-N 2 0 473.669 4.376 20 30 JIEDRP 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 1069295669 /nfs/dbraw/zinc/29/56/69/1069295669.db2.gz GTEUWEIVXCNPFG-HDYLNDSGSA-N 2 0 473.669 4.188 20 30 JIEDRP CSC1(Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(C[N@H+](C)C(C)C)CC2)CC[NH+](C)CC1 ZINC001316403372 1066184508 /nfs/dbraw/zinc/18/45/08/1066184508.db2.gz UAYWHGCLPMJSME-UHFFFAOYSA-N 2 0 495.741 4.201 20 30 JIEDRP 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 1068554325 /nfs/dbraw/zinc/55/43/25/1068554325.db2.gz QELPVBUJLMEKIQ-GOFZDKTCSA-N 2 0 493.721 4.131 20 30 JIEDRP C=CCOc1c(Br)cc(C[NH2+]Cc2cccc(CN3CC[NH+](C)CC3)c2)cc1OC ZINC001318341030 1067023814 /nfs/dbraw/zinc/02/38/14/1067023814.db2.gz YDMSZTKFZSFKGR-UHFFFAOYSA-N 2 0 474.443 4.060 20 30 JIEDRP CC(C)[C@@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CCC(C)(C)C)CC1)[NH+]1CCCC1 ZINC001359659496 1070266874 /nfs/dbraw/zinc/26/68/74/1070266874.db2.gz XNXQEYAXZJUXON-RUZDIDTESA-N 2 0 477.701 4.495 20 30 JIEDRP 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 1069295485 /nfs/dbraw/zinc/29/54/85/1069295485.db2.gz GTEUWEIVXCNPFG-UCGXPXSYSA-N 2 0 473.669 4.188 20 30 JIEDRP CC(C)(C)CC[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[NH+]2CCCCC2)CC1 ZINC001359547549 1069853101 /nfs/dbraw/zinc/85/31/01/1069853101.db2.gz TXAVINITQGCDNB-UHFFFAOYSA-N 2 0 493.700 4.163 20 30 JIEDRP CC(C)[C@H](Cn1c(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)[NH+]1CCCC1 ZINC001359665797 1070299300 /nfs/dbraw/zinc/29/93/00/1070299300.db2.gz GQJWYAHORLSSEA-VWLOTQADSA-N 2 0 477.701 4.280 20 30 JIEDRP 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 1069295776 /nfs/dbraw/zinc/29/57/76/1069295776.db2.gz GTEUWEIVXCNPFG-DNRSQYFGSA-N 2 0 473.669 4.188 20 30 JIEDRP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccccc2F)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1)C(C)C ZINC001359265948 1069301030 /nfs/dbraw/zinc/30/10/30/1069301030.db2.gz PKUWFXGCYWNNPF-RCZVLFRGSA-N 2 0 466.649 4.457 20 30 JIEDRP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccccc2F)nnc1N1CC[N@@H+]2CCCC[C@H]2C1)C(C)C ZINC001359265950 1069300749 /nfs/dbraw/zinc/30/07/49/1069300749.db2.gz PKUWFXGCYWNNPF-WIOPSUGQSA-N 2 0 466.649 4.457 20 30 JIEDRP 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 1069301649 /nfs/dbraw/zinc/30/16/49/1069301649.db2.gz ZTEXALWJHOXPKN-JBRSBNLGSA-N 2 0 463.674 4.020 20 30 JIEDRP CC(C)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CCC(C)(C)C)CC1)[NH+]1CCCC1 ZINC001359659497 1070267172 /nfs/dbraw/zinc/26/71/72/1070267172.db2.gz XNXQEYAXZJUXON-VWLOTQADSA-N 2 0 477.701 4.495 20 30 JIEDRP 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 1069301472 /nfs/dbraw/zinc/30/14/72/1069301472.db2.gz ZTEXALWJHOXPKN-VDKIKQQVSA-N 2 0 463.674 4.020 20 30 JIEDRP CC(C)[C@@H](Cn1c(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)[NH+]1CCCC1 ZINC001359665796 1070298004 /nfs/dbraw/zinc/29/80/04/1070298004.db2.gz GQJWYAHORLSSEA-RUZDIDTESA-N 2 0 477.701 4.280 20 30 JIEDRP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccc(C)o2)nnc1N1CC[N@@H+]2CCCC[C@H]2C1)C(C)C ZINC001359265104 1069298880 /nfs/dbraw/zinc/29/88/80/1069298880.db2.gz YECDXSPXCARABK-XZOQPEGZSA-N 2 0 452.647 4.220 20 30 JIEDRP CC(C)(C)CC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)C[NH+]2CCCC2)CC1 ZINC001359546582 1069850762 /nfs/dbraw/zinc/85/07/62/1069850762.db2.gz KHEICEXQURXKDW-UHFFFAOYSA-N 2 0 477.701 4.497 20 30 JIEDRP 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 1069301351 /nfs/dbraw/zinc/30/13/51/1069301351.db2.gz ZTEXALWJHOXPKN-GIFXNVAJSA-N 2 0 463.674 4.020 20 30 JIEDRP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2ccc(C)o2)nnc1N1CC[N@@H+]2CCCC[C@H]2C1)C(C)C ZINC001359265102 1069298286 /nfs/dbraw/zinc/29/82/86/1069298286.db2.gz YECDXSPXCARABK-GOTSBHOMSA-N 2 0 452.647 4.220 20 30 JIEDRP CC(C)(C)[N@@H+]1CCCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)C[NH+]2CCCC2)CC1 ZINC001359597954 1070053758 /nfs/dbraw/zinc/05/37/58/1070053758.db2.gz JJNQUMKDXLEGJP-UHFFFAOYSA-N 2 0 463.674 4.249 20 30 JIEDRP C=CC[NH+](CC=C)[C@H](Cn1c(-c2ccc(C)o2)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1)C(C)C ZINC001359265101 1069298438 /nfs/dbraw/zinc/29/84/38/1069298438.db2.gz YECDXSPXCARABK-DHIUTWEWSA-N 2 0 452.647 4.220 20 30 JIEDRP C=CC[NH+](CC=C)[C@@H](Cn1c(-c2ccccc2F)nnc1N1CC[N@@H+]2CCCC[C@H]2C1)C(C)C ZINC001359265947 1069300851 /nfs/dbraw/zinc/30/08/51/1069300851.db2.gz PKUWFXGCYWNNPF-DHLKQENFSA-N 2 0 466.649 4.457 20 30 JIEDRP C=CC[NH+](CC=C)[C@H](Cn1c(-c2cccn2C)nnc1N1CCC[N@@H+](C(C)(C)C)CC1)C(C)C ZINC001359266269 1069301691 /nfs/dbraw/zinc/30/16/91/1069301691.db2.gz XKPWMKHLGMQRMD-XMMPIXPASA-N 2 0 467.706 4.293 20 30 JIEDRP