smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ccc(C[N@H+]3CCC[C@@H](CS(N)(=O)=O)C3)cc2)CC1 ZINC000775689075 668226677 /nfs/dbraw/zinc/22/66/77/668226677.db2.gz ZCCJHQHPDZBVPH-QGZVFWFLSA-N 2 1 366.531 0.939 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)[C@]34C[NH2+]C[C@H]3COC4)CC2)cc1 ZINC000846674818 1204651500 /nfs/dbraw/zinc/65/15/00/1204651500.db2.gz UZVUBGJIFCOFTP-JXFKEZNVSA-N 2 1 374.485 0.169 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[NH+]3CCN(c4nccnn4)CC3)cc2)CC1 ZINC000862442873 1209913208 /nfs/dbraw/zinc/91/32/08/1209913208.db2.gz KPXSDRZTHQVWHZ-UHFFFAOYSA-N 2 1 353.474 0.946 10 10 FCCEMP C[NH+]1CCN(c2ccc(CNC(=O)C[C@]3(O)CCC[N@@H+](C)C3)cc2)CC1 ZINC000918905941 1245588294 /nfs/dbraw/zinc/58/82/94/1245588294.db2.gz JLVJZTHXSLURBY-HXUWFJFHSA-N 2 1 360.502 0.901 10 10 FCCEMP COc1cc(O)c(C[N@H+]2CC[C@@H](N3C(=O)O[C@H]4C[NH2+]C[C@H]43)C2)cc1OC ZINC000872256470 1210183971 /nfs/dbraw/zinc/18/39/71/1210183971.db2.gz UOUCUSWAEMUCDL-XNJGSVPQSA-N 2 1 363.414 0.776 10 10 FCCEMP COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3C[C@@H]4C[NH2+]C[C@]4(C)C3)CC2)cc1 ZINC000923425148 1245719423 /nfs/dbraw/zinc/71/94/23/1245719423.db2.gz IKWKLCBYTKUDRN-FBBABVLZSA-N 2 1 374.529 0.719 10 10 FCCEMP COc1ccc(N2CCN(C[C@@H](O)C[N@H+]3C[C@@H]4C[NH2+]C[C@]4(C)C3)CC2)cc1 ZINC000923425148 1245719430 /nfs/dbraw/zinc/71/94/30/1245719430.db2.gz IKWKLCBYTKUDRN-FBBABVLZSA-N 2 1 374.529 0.719 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[N@H+]3CCC[C@@]4(C3)NC(=O)NC4=O)cc2)CC1 ZINC000789770851 1201025698 /nfs/dbraw/zinc/02/56/98/1201025698.db2.gz SAUPSEXVJHQWEX-IBGZPJMESA-N 2 1 357.458 0.612 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)COC3(C)C[NH2+]C3)CC2)cc1 ZINC000844190651 1203338752 /nfs/dbraw/zinc/33/87/52/1203338752.db2.gz OIFMSHSJVIPSEC-UHFFFAOYSA-N 2 1 362.474 0.312 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)NCC34CC(C3)C[NH2+]4)CC2)cc1 ZINC000851657357 1209508532 /nfs/dbraw/zinc/50/85/32/1209508532.db2.gz YEWYYMOUESVRDQ-UHFFFAOYSA-N 2 1 373.501 0.868 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[N@H+]3CC[C@@H](NS(C)(=O)=O)C3)cc2)CC1 ZINC000775706396 668227724 /nfs/dbraw/zinc/22/77/24/668227724.db2.gz QKHMXEPEBLZURU-MRXNPFEDSA-N 2 1 352.504 0.562 10 10 FCCEMP CN1CCOC[C@]1(CO)C[NH2+]Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001119614529 1221940550 /nfs/dbraw/zinc/94/05/50/1221940550.db2.gz CMNBBWMIXYASPW-LJQANCHMSA-N 2 1 366.481 0.360 10 10 FCCEMP COc1ccc(N2CC[NH+](C[C@@H](O)CNC[C@@H]3CCC[N@@H+]3C)CC2)cc1 ZINC000819061537 1203148520 /nfs/dbraw/zinc/14/85/20/1203148520.db2.gz WDQBBIMYEYEVRU-OALUTQOASA-N 2 1 362.518 0.862 10 10 FCCEMP COc1ccc(N2CC[NH+](C[C@@H](O)CNC[C@@H]3CCC[N@H+]3C)CC2)cc1 ZINC000819061537 1203148524 /nfs/dbraw/zinc/14/85/24/1203148524.db2.gz WDQBBIMYEYEVRU-OALUTQOASA-N 2 1 362.518 0.862 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)C3=NO[C@H](C[NH3+])C3)CC2)cc1 ZINC000852872409 1209569947 /nfs/dbraw/zinc/56/99/47/1209569947.db2.gz GNOMICSZWNGAOW-INIZCTEOSA-N 2 1 361.446 0.037 10 10 FCCEMP C[NH2+]CCOCC[N@H+](C)CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000863551373 1209945172 /nfs/dbraw/zinc/94/51/72/1209945172.db2.gz JSNZHTBFPBQCJE-UHFFFAOYSA-N 2 1 364.490 0.512 10 10 FCCEMP C[NH2+]CCOCC[N@@H+](C)CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000863551373 1209945175 /nfs/dbraw/zinc/94/51/75/1209945175.db2.gz JSNZHTBFPBQCJE-UHFFFAOYSA-N 2 1 364.490 0.512 10 10 FCCEMP COc1cc(O)c(C[N@H+]2CC[C@H](N3C(=O)O[C@H]4C[NH2+]C[C@H]43)C2)cc1OC ZINC000872256468 1210183269 /nfs/dbraw/zinc/18/32/69/1210183269.db2.gz UOUCUSWAEMUCDL-AHIWAGSCSA-N 2 1 363.414 0.776 10 10 FCCEMP C[NH+]1CCN(c2ccc(CNC(=O)C[C@@]3(O)CCC[N@@H+](C)C3)cc2)CC1 ZINC000918905940 1245588257 /nfs/dbraw/zinc/58/82/57/1245588257.db2.gz JLVJZTHXSLURBY-FQEVSTJZSA-N 2 1 360.502 0.901 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[NH2+]CC(C)(C)CS(N)(=O)=O)cc2F)CC1 ZINC001329290518 871936596 /nfs/dbraw/zinc/93/65/96/871936596.db2.gz GLFWNWKPISQBOM-UHFFFAOYSA-N 2 1 372.510 0.982 10 10 FCCEMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@@H]3CCC[N@@H+](C)C3)cc2)CC1 ZINC000898329264 1192867324 /nfs/dbraw/zinc/86/73/24/1192867324.db2.gz MIBSCFFNQVJUCW-QGZVFWFLSA-N 2 1 373.501 0.265 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)N3CC[C@H]([NH3+])[C@@H]3C)CC2)cc1 ZINC000841749079 1222828808 /nfs/dbraw/zinc/82/88/08/1222828808.db2.gz AALKAJJXFUPRHX-YJBOKZPZSA-N 2 1 361.490 0.948 10 10 FCCEMP COC(=O)[C@@H]1OCC[C@@H]1[NH2+]Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001118655436 847519445 /nfs/dbraw/zinc/51/94/45/847519445.db2.gz SBPLCNCGBNXHCN-DOTOQJQBSA-N 2 1 351.422 0.998 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[N@H+]3CCC[C@H](CS(N)(=O)=O)C3)cc2)CC1 ZINC000775689074 668226805 /nfs/dbraw/zinc/22/68/05/668226805.db2.gz ZCCJHQHPDZBVPH-KRWDZBQOSA-N 2 1 366.531 0.939 10 10 FCCEMP CN1CCOC[C@@]1(CO)C[NH2+]Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001119614528 1221940332 /nfs/dbraw/zinc/94/03/32/1221940332.db2.gz CMNBBWMIXYASPW-IBGZPJMESA-N 2 1 366.481 0.360 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[N@H+]3CCC[C@]4(C3)NC(=O)NC4=O)cc2)CC1 ZINC000789770858 1201025404 /nfs/dbraw/zinc/02/54/04/1201025404.db2.gz SAUPSEXVJHQWEX-LJQANCHMSA-N 2 1 357.458 0.612 10 10 FCCEMP COc1ccc(N2CC[NH+](C[C@@H](O)CN3C[C@H]4CC[N@@H+](C)[C@H]4C3)CC2)cc1 ZINC001618056015 1289883863 /nfs/dbraw/zinc/88/38/63/1289883863.db2.gz WCSIKYVVHMEOGV-QFUCXCTJSA-N 2 1 374.529 0.814 10 10 FCCEMP COc1ccc(N2CC[NH+](CCCNS(=O)(=O)C3C[NH2+]C3)CC2)cc1 ZINC000923582771 667852053 /nfs/dbraw/zinc/85/20/53/667852053.db2.gz KWONZBFFBYYUGA-UHFFFAOYSA-N 2 1 368.503 0.099 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[NH2+]C[C@@H](O)CS(C)(=O)=O)cc2F)CC1 ZINC001262194616 858814929 /nfs/dbraw/zinc/81/49/29/858814929.db2.gz YABHEAUPYRLSJA-CQSZACIVSA-N 2 1 359.467 0.073 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[N@H+]3CC[C@H](NS(C)(=O)=O)C3)cc2)CC1 ZINC000775706395 668227669 /nfs/dbraw/zinc/22/76/69/668227669.db2.gz QKHMXEPEBLZURU-INIZCTEOSA-N 2 1 352.504 0.562 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)N3CC4CC3(C[NH3+])C4)CC2)cc1 ZINC000851655869 1209509022 /nfs/dbraw/zinc/50/90/22/1209509022.db2.gz ANXAUPVGMALISH-UHFFFAOYSA-N 2 1 373.501 0.950 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)CCOC3C[NH2+]C3)CC2)cc1 ZINC000829505119 1222439485 /nfs/dbraw/zinc/43/94/85/1222439485.db2.gz KONORYBRVPJEOH-UHFFFAOYSA-N 2 1 362.474 0.312 10 10 FCCEMP C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N[C@H]3CCC[N@@H+](C)C3)cc2)CC1 ZINC000898329262 1192867496 /nfs/dbraw/zinc/86/74/96/1192867496.db2.gz MIBSCFFNQVJUCW-KRWDZBQOSA-N 2 1 373.501 0.265 10 10 FCCEMP COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3C[C@@H]4C[NH2+]C[C@]4(C)C3)CC2)cc1 ZINC000923425149 1245719188 /nfs/dbraw/zinc/71/91/88/1245719188.db2.gz IKWKLCBYTKUDRN-HFSMHLIXSA-N 2 1 374.529 0.719 10 10 FCCEMP COc1ccc(N2CCN(C[C@H](O)C[N@H+]3C[C@@H]4C[NH2+]C[C@]4(C)C3)CC2)cc1 ZINC000923425149 1245719195 /nfs/dbraw/zinc/71/91/95/1245719195.db2.gz IKWKLCBYTKUDRN-HFSMHLIXSA-N 2 1 374.529 0.719 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[NH2+]C[C@]3(OCCO)CCOC3)cc2F)CC1 ZINC001327202747 1265252447 /nfs/dbraw/zinc/25/24/47/1265252447.db2.gz ZHQRUVBVLCIGIS-LJQANCHMSA-N 2 1 367.465 0.835 10 10 FCCEMP O=C1O[C@@H]2C[NH2+]C[C@@H]2N1[C@H]1CC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000872254557 1210182142 /nfs/dbraw/zinc/18/21/42/1210182142.db2.gz HKHBIDTUGWNUTM-GBESFXJTSA-N 2 1 372.469 0.890 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[NH2+]C[C@H](O)CS(C)(=O)=O)cc2F)CC1 ZINC001262194615 858815110 /nfs/dbraw/zinc/81/51/10/858815110.db2.gz YABHEAUPYRLSJA-AWEZNQCLSA-N 2 1 359.467 0.073 10 10 FCCEMP C[NH+]1CCN(c2ccc(C[NH2+]C[C@@]3(OCCO)CCOC3)cc2F)CC1 ZINC001327202746 1265252419 /nfs/dbraw/zinc/25/24/19/1265252419.db2.gz ZHQRUVBVLCIGIS-IBGZPJMESA-N 2 1 367.465 0.835 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)C3=NO[C@@H](C[NH3+])C3)CC2)cc1 ZINC000852872410 1209571575 /nfs/dbraw/zinc/57/15/75/1209571575.db2.gz GNOMICSZWNGAOW-MRXNPFEDSA-N 2 1 361.446 0.037 10 10 FCCEMP O=C1O[C@@H]2C[NH2+]C[C@@H]2N1[C@@H]1CC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000872254555 1210182454 /nfs/dbraw/zinc/18/24/54/1210182454.db2.gz HKHBIDTUGWNUTM-CEXWTWQISA-N 2 1 372.469 0.890 10 10 FCCEMP COc1ccc(N2CC[NH+](CCNC(=O)N[C@@H]3CC[NH2+][C@H]3C)CC2)cc1 ZINC000861567967 1209871385 /nfs/dbraw/zinc/87/13/85/1209871385.db2.gz SZVZQXBKXVMRCL-MAUKXSAKSA-N 2 1 361.490 0.867 10 10 FCCEMP CNC(=O)C1([NH2+]Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)CCOCC1 ZINC001119452222 1221918282 /nfs/dbraw/zinc/91/82/82/1221918282.db2.gz HXIURCBOCBLEIK-UHFFFAOYSA-N 2 1 364.465 0.962 10 10 FCCEMP CC[N@@H+]1CC[C@H]1CNC(=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000898319578 1192865933 /nfs/dbraw/zinc/86/59/33/1192865933.db2.gz BAPJSKBBNWGJON-SFHVURJKSA-N 2 1 373.501 0.265 10 10 FCCEMP CC[N@H+]1CC[C@H]1CNC(=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000898319578 1192865934 /nfs/dbraw/zinc/86/59/34/1192865934.db2.gz BAPJSKBBNWGJON-SFHVURJKSA-N 2 1 373.501 0.265 10 10 FCCEMP COc1ccc(N2CC[NH+](C[C@H](O)CNC[C@@H]3CCC[N@@H+]3C)CC2)cc1 ZINC000819061538 1203148175 /nfs/dbraw/zinc/14/81/75/1203148175.db2.gz WDQBBIMYEYEVRU-RBUKOAKNSA-N 2 1 362.518 0.862 10 10 FCCEMP COc1ccc(N2CC[NH+](C[C@H](O)CNC[C@@H]3CCC[N@H+]3C)CC2)cc1 ZINC000819061538 1203148176 /nfs/dbraw/zinc/14/81/76/1203148176.db2.gz WDQBBIMYEYEVRU-RBUKOAKNSA-N 2 1 362.518 0.862 10 10 FCCEMP COc1ccc(N2CC[NH+](C[C@H](O)CN3C[C@H]4CC[N@@H+](C)[C@H]4C3)CC2)cc1 ZINC001618055998 1289882969 /nfs/dbraw/zinc/88/29/69/1289882969.db2.gz WCSIKYVVHMEOGV-LMNJBCLMSA-N 2 1 374.529 0.814 10 10 FCCEMP CC[N@@H+]1CC[C@@H]1CNC(=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000898319577 1192866031 /nfs/dbraw/zinc/86/60/31/1192866031.db2.gz BAPJSKBBNWGJON-GOSISDBHSA-N 2 1 373.501 0.265 10 10 FCCEMP CC[N@H+]1CC[C@@H]1CNC(=O)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000898319577 1192866034 /nfs/dbraw/zinc/86/60/34/1192866034.db2.gz BAPJSKBBNWGJON-GOSISDBHSA-N 2 1 373.501 0.265 10 10 FCCEMP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@@H+](CC(=O)NCc1ccc(N(C)C)cc1)C2 ZINC000903492419 1218426718 /nfs/dbraw/zinc/42/67/18/1218426718.db2.gz CKTQYEDIVDONGW-YRNRMSPPSA-N 2 1 374.485 0.581 10 10 FCCEMP