smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc(F)cc1 ZINC000012601755 195047141 /nfs/dbraw/zinc/04/71/41/195047141.db2.gz HJTJHCNJAPJEIG-JOCHJYFZSA-N 1 2 481.553 2.737 50 30 JFEALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1F ZINC000012627475 195060055 /nfs/dbraw/zinc/06/00/55/195060055.db2.gz MFPSEQRMUYXKQT-QFIPXVFZSA-N 1 2 481.553 2.737 50 30 JFEALO N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136175 195365816 /nfs/dbraw/zinc/36/58/16/195365816.db2.gz MDGFYTZUQBTDIG-XMMPIXPASA-N 1 2 454.534 2.571 50 30 JFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)c1 ZINC000102521265 130173633 /nfs/dbraw/zinc/17/36/33/130173633.db2.gz OATBWIIKCMFITJ-HOGKFDNTSA-N 1 2 454.498 2.978 50 30 JFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)c1C ZINC000102539996 130194687 /nfs/dbraw/zinc/19/46/87/130194687.db2.gz TUIDMKKCNYZBQU-IAMBOQNYSA-N 1 2 499.539 2.701 50 30 JFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)c1C ZINC000102539992 130194780 /nfs/dbraw/zinc/19/47/80/130194780.db2.gz TUIDMKKCNYZBQU-HFEWCJDKSA-N 1 2 499.539 2.701 50 30 JFEALO COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000102618355 130225369 /nfs/dbraw/zinc/22/53/69/130225369.db2.gz WADWNCDMBXDLMV-HOGKFDNTSA-N 1 2 470.497 2.684 50 30 JFEALO COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000102716511 130262760 /nfs/dbraw/zinc/26/27/60/130262760.db2.gz QQWKIOMCTWFIPO-MOBKVPTQSA-N 1 2 466.534 2.848 50 30 JFEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000102857514 130327176 /nfs/dbraw/zinc/32/71/76/130327176.db2.gz IWZBWSXWOJSBIV-BUANBSPESA-N 1 2 460.534 2.787 50 30 JFEALO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)c1C ZINC000102880740 130356967 /nfs/dbraw/zinc/35/69/67/130356967.db2.gz LSMHULQPXXIYNQ-PGVNHDJNSA-N 1 2 477.521 2.912 50 30 JFEALO C=CCOC(=O)c1sc2[nH]c(C[N@H+](CCOC)C[C@@H](O)c3ccccc3)nc(=O)c2c1C ZINC000036206770 518979466 /nfs/dbraw/zinc/97/94/66/518979466.db2.gz UXDRUZVAYRVREC-QGZVFWFLSA-N 1 2 457.552 2.818 50 30 JFEALO C=CCOC(=O)c1sc2[nH]c(C[N@@H+](CCOC)C[C@@H](O)c3ccccc3)nc(=O)c2c1C ZINC000036206770 518979472 /nfs/dbraw/zinc/97/94/72/518979472.db2.gz UXDRUZVAYRVREC-QGZVFWFLSA-N 1 2 457.552 2.818 50 30 JFEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000008743942 519019157 /nfs/dbraw/zinc/01/91/57/519019157.db2.gz SWPQAWDAAKXKMS-QHCPKHFHSA-N 1 2 463.534 2.947 50 30 JFEALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022788952 525527105 /nfs/dbraw/zinc/52/71/05/525527105.db2.gz MMTWPHZDLMTNRK-UHFFFAOYSA-N 1 2 495.649 2.798 50 30 JFEALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000014976659 526101379 /nfs/dbraw/zinc/10/13/79/526101379.db2.gz KNJOUCHRFVFEET-GOSISDBHSA-N 1 2 474.627 2.567 50 30 JFEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008892840 526688048 /nfs/dbraw/zinc/68/80/48/526688048.db2.gz RIIXMYCHLRSCRO-LJQANCHMSA-N 1 2 486.550 2.969 50 30 JFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCO2 ZINC000006143612 527671321 /nfs/dbraw/zinc/67/13/21/527671321.db2.gz KTDDPRPTSZVKLW-JOCHJYFZSA-N 1 2 468.481 2.855 50 30 JFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102434180 536562689 /nfs/dbraw/zinc/56/26/89/536562689.db2.gz VCZCTFGNFVMOMN-SBXHHDGASA-N 1 2 496.560 2.856 50 30 JFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102495880 536563048 /nfs/dbraw/zinc/56/30/48/536563048.db2.gz WEPUMIZDVAJQHH-NXLSWJSLSA-N 1 2 496.560 2.856 50 30 JFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(F)c2)c1C ZINC000008817236 554699861 /nfs/dbraw/zinc/69/98/61/554699861.db2.gz MBKCKJPLNMTXMK-QFIPXVFZSA-N 1 2 499.539 2.858 50 30 JFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2 ZINC000008833942 554731434 /nfs/dbraw/zinc/73/14/34/554731434.db2.gz AJRMFXCHPMGSTN-QFIPXVFZSA-N 1 2 495.488 2.624 50 30 JFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)c1C ZINC000008834935 554733295 /nfs/dbraw/zinc/73/32/95/554733295.db2.gz BATGKMGOMOOMBB-QFIPXVFZSA-N 1 2 499.539 2.858 50 30 JFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2 ZINC000008835081 554733328 /nfs/dbraw/zinc/73/33/28/554733328.db2.gz AJRMFXCHPMGSTN-JOCHJYFZSA-N 1 2 495.488 2.624 50 30 JFEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000008860048 554756520 /nfs/dbraw/zinc/75/65/20/554756520.db2.gz WIWQDSQUDXARFW-QFIPXVFZSA-N 1 2 451.523 2.781 50 30 JFEALO CC[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000008871160 554766348 /nfs/dbraw/zinc/76/63/48/554766348.db2.gz UIOFRSUKBLFXRR-OAQYLSRUSA-N 1 2 451.552 2.819 50 30 JFEALO COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc([NH+](C)C)cc2)cc1OC ZINC000009409507 555174590 /nfs/dbraw/zinc/17/45/90/555174590.db2.gz JTBUGDAPKJJPFE-SDJKLXFNSA-N 1 2 475.592 2.685 50 30 JFEALO COc1cccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020218915 555712760 /nfs/dbraw/zinc/71/27/60/555712760.db2.gz SFRPQDUILXESQX-YVSHKSEASA-N 1 2 452.507 2.988 50 30 JFEALO COc1cccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000020218936 555713125 /nfs/dbraw/zinc/71/31/25/555713125.db2.gz JBHVBJHFYHREPH-JJNABOQBSA-N 1 2 482.533 2.997 50 30 JFEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000020229980 555720675 /nfs/dbraw/zinc/72/06/75/555720675.db2.gz XEMYPBGSKKBQSK-JOCHJYFZSA-N 1 2 468.506 2.660 50 30 JFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000020232417 555722818 /nfs/dbraw/zinc/72/28/18/555722818.db2.gz ZKEMHUDHKICTBT-HSZRJFAPSA-N 1 2 464.518 2.758 50 30 JFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)c(O)c1 ZINC000020309624 555766943 /nfs/dbraw/zinc/76/69/43/555766943.db2.gz BCZHFGQUQOTMLE-NRFANRHFSA-N 1 2 456.495 2.558 50 30 JFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012535801 556008521 /nfs/dbraw/zinc/00/85/21/556008521.db2.gz PNBFZQZSMSZGJC-OAQYLSRUSA-N 1 2 451.479 2.895 50 30 JFEALO COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1 ZINC000023147633 556023236 /nfs/dbraw/zinc/02/32/36/556023236.db2.gz SGXMLFNTZSFTHB-UHFFFAOYSA-N 1 2 469.561 2.985 50 30 JFEALO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)Cc2ccco2)cc1 ZINC000023956335 556105221 /nfs/dbraw/zinc/10/52/21/556105221.db2.gz ZNYUQROLUROTAM-UHFFFAOYSA-N 1 2 492.601 2.995 50 30 JFEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccncc3)ccc2O1 ZINC000024146808 556123281 /nfs/dbraw/zinc/12/32/81/556123281.db2.gz VDKQKGWFOZVXCE-GAJHUEQPSA-N 1 2 463.534 2.706 50 30 JFEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3ccncc3)ccc2O1 ZINC000024146813 556123325 /nfs/dbraw/zinc/12/33/25/556123325.db2.gz VDKQKGWFOZVXCE-HXOBKFHXSA-N 1 2 463.534 2.706 50 30 JFEALO COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC[NH+]1CCOCC1 ZINC000019792342 556371091 /nfs/dbraw/zinc/37/10/91/556371091.db2.gz OTIAEODEAKDHEB-XIEYBQDHSA-N 1 2 469.563 2.872 50 30 JFEALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 ZINC000032830687 556506297 /nfs/dbraw/zinc/50/62/97/556506297.db2.gz VFBMZFUQYDCWBC-QFIPXVFZSA-N 1 2 463.563 2.598 50 30 JFEALO C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccc(C)cc3)cc2[nH]c1=S ZINC000032905054 556530495 /nfs/dbraw/zinc/53/04/95/556530495.db2.gz QDKVJGDSRLUKPC-QFIPXVFZSA-N 1 2 464.591 2.983 50 30 JFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccncc1 ZINC000101072294 569781439 /nfs/dbraw/zinc/78/14/39/569781439.db2.gz OZQHLRGVFFKULU-YDJIHCHBSA-N 1 2 486.366 2.988 50 30 JFEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000101288183 569789661 /nfs/dbraw/zinc/78/96/61/569789661.db2.gz JESYZAVGWKODDD-HOGKFDNTSA-N 1 2 452.507 2.988 50 30 JFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1C ZINC000102931638 569828411 /nfs/dbraw/zinc/82/84/11/569828411.db2.gz IHQRQMYAVUSLGP-HOGKFDNTSA-N 1 2 451.523 2.543 50 30 JFEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)c1C ZINC000102931507 569828445 /nfs/dbraw/zinc/82/84/45/569828445.db2.gz LYXMICHSEKWPRL-QOJBNDRUSA-N 1 2 463.494 2.522 50 30 JFEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000102932775 569828736 /nfs/dbraw/zinc/82/87/36/569828736.db2.gz MYSFWRVJZRNFEI-PGVNHDJNSA-N 1 2 466.563 2.848 50 30 JFEALO COC(=O)c1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)c(Cl)c2)cc1 ZINC000046133665 569845020 /nfs/dbraw/zinc/84/50/20/569845020.db2.gz OBNNIGNECROKEV-UHFFFAOYSA-N 1 2 458.946 2.965 50 30 JFEALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1F ZINC000012602128 195047372 /nfs/dbraw/zinc/04/73/72/195047372.db2.gz GGTQMLATVLEHQK-JOCHJYFZSA-N 1 2 481.553 2.737 50 30 JFEALO COc1ccc(N2CCN(C(=O)CO[NH+]=C(N)c3cccc(OCc4cccnc4)c3)CC2)cc1 ZINC000058166780 195370023 /nfs/dbraw/zinc/37/00/23/195370023.db2.gz XVYGJMGBNARRRV-UHFFFAOYSA-N 1 2 475.549 2.655 50 30 JFEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F ZINC000102514758 130168211 /nfs/dbraw/zinc/16/82/11/130168211.db2.gz OLODLXDHEKSNSW-BUANBSPESA-N 1 2 478.524 2.926 50 30 JFEALO COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102540442 130195607 /nfs/dbraw/zinc/19/56/07/130195607.db2.gz AQBNEYLMTVFYSQ-NHFXJNLRSA-N 1 2 499.589 2.691 50 30 JFEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000102858521 130328785 /nfs/dbraw/zinc/32/87/85/130328785.db2.gz NYQQLAOLMQMJDS-COUQNMRISA-N 1 2 478.524 2.926 50 30 JFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102874979 130346987 /nfs/dbraw/zinc/34/69/87/130346987.db2.gz HERJYNZFNCLJBH-HOGKFDNTSA-N 1 2 454.498 2.978 50 30 JFEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102880991 130357502 /nfs/dbraw/zinc/35/75/02/130357502.db2.gz KQDQDXRVGYGMCI-WZLGSTDNSA-N 1 2 478.545 2.860 50 30 JFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000102883182 130363232 /nfs/dbraw/zinc/36/32/32/130363232.db2.gz MTQZOQLVZSRAHW-MRJHHRETSA-N 1 2 469.469 2.878 50 30 JFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2 ZINC000102896849 130378584 /nfs/dbraw/zinc/37/85/84/130378584.db2.gz DPOWCQNIVXMQNZ-MOBKVPTQSA-N 1 2 461.474 2.872 50 30 JFEALO O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(O)cc1 ZINC000102896849 130378588 /nfs/dbraw/zinc/37/85/88/130378588.db2.gz DPOWCQNIVXMQNZ-MOBKVPTQSA-N 1 2 461.474 2.872 50 30 JFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102925547 130396074 /nfs/dbraw/zinc/39/60/74/130396074.db2.gz NVAPZYYRSQLGRM-MOBKVPTQSA-N 1 2 481.505 2.747 50 30 JFEALO C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)c(=O)c2c1 ZINC000020744393 518616395 /nfs/dbraw/zinc/61/63/95/518616395.db2.gz CMNFUUZAXAPJRS-UHFFFAOYSA-N 1 2 462.550 2.711 50 30 JFEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009042216 519041531 /nfs/dbraw/zinc/04/15/31/519041531.db2.gz MTRNUSFWVQFXDC-HOGKFDNTSA-N 1 2 452.507 2.988 50 30 JFEALO C=CCn1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1-c1ccccc1OC ZINC000010242861 519202219 /nfs/dbraw/zinc/20/22/19/519202219.db2.gz JZHSPGFCUFJJBK-UHFFFAOYSA-N 1 2 450.568 2.976 50 30 JFEALO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000020358240 519865556 /nfs/dbraw/zinc/86/55/56/519865556.db2.gz IIRBMVZBKDFZFS-MHZLTWQESA-N 1 2 493.560 2.799 50 30 JFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)o2)cc1OC ZINC000009302050 523375842 /nfs/dbraw/zinc/37/58/42/523375842.db2.gz SDVZXQBKGZOESP-MOBKVPTQSA-N 1 2 470.522 2.749 50 30 JFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009069158 523553811 /nfs/dbraw/zinc/55/38/11/523553811.db2.gz LTNSJWPRARAUNG-JOCHJYFZSA-N 1 2 481.505 2.904 50 30 JFEALO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009360329 525382524 /nfs/dbraw/zinc/38/25/24/525382524.db2.gz DJKLSJPZSDYIKH-NXLSWJSLSA-N 1 2 494.544 2.610 50 30 JFEALO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000014898257 527200343 /nfs/dbraw/zinc/20/03/43/527200343.db2.gz FNCPTUSPMXDLGQ-UHFFFAOYSA-N 1 2 457.460 2.519 50 30 JFEALO O=S(=O)(c1ccccc1)N1CC[NH+](C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1 ZINC000012421508 527287544 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