smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc(S/C(=C/c2ccc(N3CCCC3)c(C)c2)C(=O)[O-])o1 ZINC000007365760 564034120 /nfs/dbraw/zinc/03/41/20/564034120.db2.gz IXDWDDPKLNCEEF-XNTDXEJSSA-N -1 0 345.424 3.504 40 10 EHCBRM CCOC(=O)c1ccc(NN=C2C=C(C)C(=O)C(C(=O)[O-])=C2)cc1 ZINC000070462716 564063618 /nfs/dbraw/zinc/06/36/18/564063618.db2.gz WUBAZYOXUKYUCD-VHEBQXMUSA-N -1 0 328.324 3.991 40 10 EHCBRM CCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2[O-])SC1=S ZINC000036622706 201958245 /nfs/dbraw/zinc/95/82/45/201958245.db2.gz AUCWDTPZIQMXBB-RUDMXATFSA-N -1 0 334.249 3.920 40 10 EHCBRM C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC(=CO)C(=O)O2 ZINC000104270675 204102606 /nfs/dbraw/zinc/10/26/06/204102606.db2.gz LUCOQXWMBYAVDV-IUXJNKGJSA-N -1 0 334.456 3.737 40 10 EHCBRM C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC(=CO)C(=O)O2 ZINC000104270681 204103891 /nfs/dbraw/zinc/10/38/91/204103891.db2.gz LUCOQXWMBYAVDV-UCKHSOIPSA-N -1 0 334.456 3.737 40 10 EHCBRM Cc1ccccc1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O ZINC000059135775 257851116 /nfs/dbraw/zinc/85/11/16/257851116.db2.gz WKBIPWIODOMWRM-JLHYYAGUSA-N -1 0 340.379 3.806 40 10 EHCBRM Cc1cc(C)c(S(=O)(=O)[O-])cc1[N-][NH+]=C1C=C(C)C(=O)C=C1N ZINC000064746682 563957075 /nfs/dbraw/zinc/95/70/75/563957075.db2.gz UUECJWRVDTUDCB-ISLYRVAYSA-N -1 0 335.385 3.562 40 10 in-vitro EHCBRM COC(=O)c1sc2c(cnc3cc(C(F)(F)F)ccc23)c1[O-] ZINC000040164049 564045730 /nfs/dbraw/zinc/04/57/30/564045730.db2.gz WARWKTMDNWYNPI-UHFFFAOYSA-N -1 0 327.283 3.961 40 10 EHCBRM CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2C)SC1=S ZINC000005373422 563529317 /nfs/dbraw/zinc/52/93/17/563529317.db2.gz UCYRXXMLAQELET-WGQGCQLISA-N -1 0 349.477 3.696 40 10 EHCBRM COC(=O)c1cccc2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@@H]1CC=C[C@@H]21 ZINC000013389228 207383662 /nfs/dbraw/zinc/38/36/62/207383662.db2.gz AWLTWPHKRLCZJX-IIDMSEBBSA-N -1 0 349.386 3.998 40 10 EHCBRM O=C([O-])c1ccc(NN=C2Sc3nc4ccccc4n3C2=O)cc1 ZINC000103899428 204089389 /nfs/dbraw/zinc/08/93/89/204089389.db2.gz JEFOVHPYTCSNLA-NIVDNSEKSA-N -1 0 338.348 3.590 40 10 EHCBRM COC(=O)c1cccc2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@@H]21 ZINC000000978926 206257777 /nfs/dbraw/zinc/25/77/77/206257777.db2.gz AWLTWPHKRLCZJX-RVKKMQEKSA-N -1 0 349.386 3.998 40 10 EHCBRM O=C([O-])c1ccc(NC2=NC(=O)C(=CC=Cc3ccco3)S2)cc1 ZINC000020227137 202036607 /nfs/dbraw/zinc/03/66/07/202036607.db2.gz OHRWOFGVGXCVFA-NQDFZQDQSA-N -1 0 340.360 3.616 40 10 EHCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1[N+](=O)[O-] ZINC000100930845 204000597 /nfs/dbraw/zinc/00/05/97/204000597.db2.gz VVSTXMNVZVDBHH-PTNGSMBKSA-N -1 0 336.351 3.622 40 10 EHCBRM COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000033292806 202255810 /nfs/dbraw/zinc/25/58/10/202255810.db2.gz ACUIBPNDLZTPFL-PTNGSMBKSA-N -1 0 336.347 3.510 40 10 EHCBRM O=C([O-])C=Cc1ccc(N[N+](=O)c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000104344665 204106498 /nfs/dbraw/zinc/10/64/98/204106498.db2.gz MYLSINGHPQBDKM-ZHWZHSMTSA-N -1 0 338.319 3.808 40 10 EHCBRM CC(=C\c1ccccc1)/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000408773104 564007184 /nfs/dbraw/zinc/00/71/84/564007184.db2.gz GIQLMJCISXALIT-PYEASBQRSA-N -1 0 346.386 3.608 40 10 EHCBRM COC(=O)c1ccccc1N=C(C)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112114417 564018221 /nfs/dbraw/zinc/01/82/21/564018221.db2.gz MKPJYRLJGZTQSO-AQTBWJFISA-N -1 0 349.390 3.582 40 10 EHCBRM COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000004450143 564026962 /nfs/dbraw/zinc/02/69/62/564026962.db2.gz GJGGLGFZQPLXPH-FCEWJHQRSA-N -1 0 349.386 3.998 40 10 EHCBRM Cc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059135784 564050437 /nfs/dbraw/zinc/05/04/37/564050437.db2.gz KIIAKDFGZYEUKX-JLHYYAGUSA-N -1 0 340.379 3.806 40 10 EHCBRM Cc1cccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c1 ZINC000059135973 564050452 /nfs/dbraw/zinc/05/04/52/564050452.db2.gz RCUMQLMAAUZTTF-JLHYYAGUSA-N -1 0 340.379 3.806 40 10 EHCBRM CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C)cc2)SC1=S ZINC000005371178 563528688 /nfs/dbraw/zinc/52/86/88/563528688.db2.gz NXCIWMCRIVRHEV-ODUNQGDFSA-N -1 0 349.477 3.840 40 10 EHCBRM Cc1ccc(N2[N-]C(=O)/C(=C\C=C\c3ccccc3Cl)C2=O)cc1 ZINC000000340385 206234385 /nfs/dbraw/zinc/23/43/85/206234385.db2.gz OOWXYMYKDDAYPP-ANSBUGDOSA-N -1 0 338.794 3.666 40 10 EHCBRM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(CC)cc2)SC1=S ZINC000005373507 563529278 /nfs/dbraw/zinc/52/92/78/563529278.db2.gz ZSGSNPBNHGZWAK-JFBXQDQPSA-N -1 0 349.477 3.704 40 10 EHCBRM CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cc(C(=O)[O-])ccc1C ZINC000016292693 563807798 /nfs/dbraw/zinc/80/77/98/563807798.db2.gz JZPVESJCNCKYNY-BOPFTXTBSA-N -1 0 349.390 3.720 40 10 EHCBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(C)c1O ZINC000038176724 564129686 /nfs/dbraw/zinc/12/96/86/564129686.db2.gz DGUBTWBYRRBHAT-XNTDXEJSSA-N -1 0 336.347 3.516 40 10 EHCBRM COC(=O)c1ccc([C@H]2Nc3ccc(C(=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000001461846 564003604 /nfs/dbraw/zinc/00/36/04/564003604.db2.gz QNNQRBONDFMTCC-TXPKVOOTSA-N -1 0 349.386 3.998 40 10 EHCBRM O=C([O-])c1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1 ZINC000016905170 564024732 /nfs/dbraw/zinc/02/47/32/564024732.db2.gz KRLGXYAMKMASQG-GXDHUFHOSA-N -1 0 347.461 3.919 40 10 EHCBRM Cc1cc2c(cc1/C=C1/NC(=O)[N-]C1=O)C(C)=CC(C)(C)N2C(C)C ZINC000223508522 564040294 /nfs/dbraw/zinc/04/02/94/564040294.db2.gz FCWHKLSFPCGMJZ-CXUHLZMHSA-N -1 0 339.439 3.586 40 10 EHCBRM CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000005371115 201648847 /nfs/dbraw/zinc/64/88/47/201648847.db2.gz DVCUAESYIMTCRG-YGYTWAPGSA-N -1 0 335.450 3.531 40 10 EHCBRM Nc1ccc2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1 ZINC000004523151 563504173 /nfs/dbraw/zinc/50/41/73/563504173.db2.gz XLFWWVGLOLLVHO-VHEBQXMUSA-N -1 0 343.364 3.790 40 10 EHCBRM O=C1C=CC(S(=O)(=O)[O-])=CC1=NNc1c(O)ccc2ccccc21 ZINC000100407764 563982598 /nfs/dbraw/zinc/98/25/98/563982598.db2.gz IGLJWNJJOFKOTF-ZCXUNETKSA-N -1 0 344.348 3.913 40 10 EHCBRM O=C([O-])c1ccccc1/C=C1/SC(=S)N(C2CCCCC2)C1=O ZINC000016905124 564024738 /nfs/dbraw/zinc/02/47/38/564024738.db2.gz AJBDRUMMVGNRPS-GXDHUFHOSA-N -1 0 347.461 3.919 40 10 EHCBRM O=C1C=CC(S(=O)(=O)[O-])=CC1=NNc1c(O)ccc2ccccc21 ZINC000263598796 1019940077 /nfs/dbraw/zinc/94/00/77/1019940077.db2.gz IGLJWNJJOFKOTF-UHFFFAOYSA-N -1 0 344.348 3.913 40 10 EHCBRM O=C1c2cccc(O)c2C=CC1=NNc1cccc(S(=O)(=O)[O-])c1 ZINC000006133709 563559757 /nfs/dbraw/zinc/55/97/57/563559757.db2.gz UWKRNTUZFVYPLZ-ISLYRVAYSA-N -1 0 344.348 3.913 40 10 EHCBRM CCOC(=O)c1cccc(NN=C2C=C(C)C(=O)C(C(=O)[O-])=C2)c1 ZINC000070462722 564063642 /nfs/dbraw/zinc/06/36/42/564063642.db2.gz LAFNAMGIQWYLJG-VHEBQXMUSA-N -1 0 328.324 3.991 40 10 EHCBRM CC1=NN(c2cccc(C)c2)C(=O)C1=CNc1cc(C(=O)[O-])ccc1C ZINC000408527589 563413072 /nfs/dbraw/zinc/41/30/72/563413072.db2.gz DRHPAXPHVNHLRX-BOPFTXTBSA-N -1 0 349.390 3.720 40 10 EHCBRM CCc1nnc(S/C(=C\c2ccc(N(CC)CC)cc2)C(=O)[O-])o1 ZINC000213601513 564129737 /nfs/dbraw/zinc/12/97/37/564129737.db2.gz ZLKQWNBQZSICMS-KAMYIIQDSA-N -1 0 347.440 3.696 40 10 EHCBRM CCOC(=O)c1sc(Nc2ccccc2)c(C(=O)OCC)c1[O-] ZINC000036629322 213105682 /nfs/dbraw/zinc/10/56/82/213105682.db2.gz NPRCGUKYIRATED-UHFFFAOYSA-N -1 0 335.381 3.551 40 10 EHCBRM O=C([O-])[C@@H]1[C@H]2CC=C[C@@H]2c2cc(Cl)cc3c2N1C[C@@H]1CC=C[C@H]31 ZINC000004131723 563495613 /nfs/dbraw/zinc/49/56/13/563495613.db2.gz XIFMNZHDPSPECA-SRLNJWDMSA-N -1 0 327.811 3.946 40 10 EHCBRM CCc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000408898381 564007877 /nfs/dbraw/zinc/00/78/77/564007877.db2.gz LWIUBODMDKPPDS-LDADJPATSA-N -1 0 348.402 3.532 40 10 EHCBRM COC(=O)c1cccc2c1N[C@H](c1ccccc1C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000409170990 564010808 /nfs/dbraw/zinc/01/08/08/564010808.db2.gz YAUUKYQPNMPUSF-VBHSOAQHSA-N -1 0 349.386 3.998 40 10 EHCBRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2C)SC1=S ZINC000005373415 563529119 /nfs/dbraw/zinc/52/91/19/563529119.db2.gz UCYRXXMLAQELET-OIQXIXSWSA-N -1 0 349.477 3.696 40 10 EHCBRM Cc1c(Cl)ccc(S(=O)(=O)[N-]c2ccc(O)cc2)c1Cl ZINC000041105577 563924358 /nfs/dbraw/zinc/92/43/58/563924358.db2.gz LFSAUAURLRXHCE-UHFFFAOYSA-N -1 0 332.208 3.808 40 10 EHCBRM O=C1c2ccccc2C(=O)c2c([O-])cc3oc(-c4ccccc4)nc3c21 ZINC000004972725 210344583 /nfs/dbraw/zinc/34/45/83/210344583.db2.gz IJMRMGHLMBZZJL-UHFFFAOYSA-N -1 0 341.322 3.976 40 10 EHCBRM CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1cccc(C(=O)[O-])c1 ZINC000016284825 563807741 /nfs/dbraw/zinc/80/77/41/563807741.db2.gz QZNAQIQUEOPKQM-BOPFTXTBSA-N -1 0 349.390 3.720 40 10 EHCBRM COc1cccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c1 ZINC000005981961 564014382 /nfs/dbraw/zinc/01/43/82/564014382.db2.gz DZHCNNUEVAICPL-RVDMUPIBSA-N -1 0 336.347 3.510 40 10 EHCBRM Cc1cc2c(cc1/C=C1/NC(=O)[N-]C1=O)[C@H](C)CC(C)(C)N2C(C)C ZINC000223599382 564040443 /nfs/dbraw/zinc/04/04/43/564040443.db2.gz HGRBXTFMCVRPTK-BPKVKKHESA-N -1 0 341.455 3.676 40 10 EHCBRM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccccc1F ZINC000059135976 257851021 /nfs/dbraw/zinc/85/10/21/257851021.db2.gz FWMGLLGOMYEJOP-PKNBQFBNSA-N -1 0 344.342 3.636 40 10 EHCBRM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000408531354 563420333 /nfs/dbraw/zinc/42/03/33/563420333.db2.gz KJGPWILXSJSCDN-GDNBJRDFSA-N -1 0 326.787 3.762 40 10 EHCBRM COc1ccc(OC)c(N=Nc2c([O-])c3ccccc3[nH]c2=O)c1 ZINC000016989948 563828028 /nfs/dbraw/zinc/82/80/28/563828028.db2.gz QALMVSCMQMHCML-FMQUCBEESA-N -1 0 325.324 3.666 40 10 EHCBRM Cc1ccc(C(=O)[O-])cc1NC1=NC(=O)C(=Cc2cccs2)S1 ZINC000020226971 212113043 /nfs/dbraw/zinc/11/30/43/212113043.db2.gz XBVWPECBDKCOEB-MDWZMJQESA-N -1 0 344.417 3.837 40 10 EHCBRM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=CC=Cc1ccco1 ZINC000059135964 564050432 /nfs/dbraw/zinc/05/04/32/564050432.db2.gz NOBXQTRHUAHOBF-PPRDQHCASA-N -1 0 342.351 3.647 40 10 EHCBRM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\C=C/c1ccccc1 ZINC000033287975 564079347 /nfs/dbraw/zinc/07/93/47/564079347.db2.gz KGRQDYPSOXAJLZ-ULMKDNCXSA-N -1 0 332.359 3.747 40 10 EHCBRM COc1cc(/N=N/c2c(C)cc(C)cc2S(=O)(=O)[O-])c(C)cc1N ZINC000004523126 210213456 /nfs/dbraw/zinc/21/34/56/210213456.db2.gz NGAXSFCVDMHWGU-VHEBQXMUSA-N -1 0 349.412 3.865 40 10 EHCBRM O=C([O-])C=Cc1ccc(N[N+](=O)c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000104344668 219376218 /nfs/dbraw/zinc/37/62/18/219376218.db2.gz MYLSINGHPQBDKM-UPMGITSZSA-N -1 0 338.319 3.808 40 10 EHCBRM Cc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000005371024 563528384 /nfs/dbraw/zinc/52/83/84/563528384.db2.gz PXCSNQNHWZLQOR-MDWZMJQESA-N -1 0 345.401 3.692 40 10 EHCBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000005371560 563528725 /nfs/dbraw/zinc/52/87/25/563528725.db2.gz IATFKSKQUBHCNF-MDWZMJQESA-N -1 0 345.401 3.692 40 10 EHCBRM Cc1ccc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)[O-])C2=O)cc1 ZINC000005371177 563528733 /nfs/dbraw/zinc/52/87/33/563528733.db2.gz BIBPCNRRQKYNBO-CKXDQPNJSA-N -1 0 349.477 3.696 40 10 EHCBRM Cc1nnc(S/C(=C/c2ccc(N3CCCC3)cc2C)C(=O)[O-])o1 ZINC000007365762 564034121 /nfs/dbraw/zinc/03/41/21/564034121.db2.gz VORWNISYNZXDKB-XNTDXEJSSA-N -1 0 345.424 3.504 40 10 EHCBRM Cc1c2ccccc2c(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc12 ZINC000039557478 564129675 /nfs/dbraw/zinc/12/96/75/564129675.db2.gz IFNGJUICZTXUJN-UHFFFAOYSA-N -1 0 330.343 3.891 40 10 EHCBRM CCc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000408850342 564007627 /nfs/dbraw/zinc/00/76/27/564007627.db2.gz LVHHVTVNMOTAPA-LDADJPATSA-N -1 0 348.402 3.532 40 10 EHCBRM COC(=O)c1cccc2c1N[C@H](c1ccccc1C(=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000409170991 564010799 /nfs/dbraw/zinc/01/07/99/564010799.db2.gz YAUUKYQPNMPUSF-VFVRVIDISA-N -1 0 349.386 3.998 40 10 EHCBRM O=C1c2ccccc2C(=O)C1=C([O-])c1ccc2c3c(cccc31)CC2 ZINC000104342782 219376347 /nfs/dbraw/zinc/37/63/47/219376347.db2.gz ZWDYYPUENBWBJM-UHFFFAOYSA-N -1 0 326.351 3.817 40 10 EHCBRM Cc1ccc(N2C(=O)/C(=C\c3ccco3)SC2=S)cc1C(=O)[O-] ZINC000005373827 210451103 /nfs/dbraw/zinc/45/11/03/210451103.db2.gz PAAHYJFCDGRDIQ-MDWZMJQESA-N -1 0 345.401 3.692 40 10 EHCBRM Cc1cccc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c1 ZINC000003532596 563486446 /nfs/dbraw/zinc/48/64/46/563486446.db2.gz HOIDKZHNBXDVFZ-KAMYIIQDSA-N -1 0 349.477 3.841 40 10 EHCBRM COC(=O)c1ccc(N=C(C)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000112114445 564018230 /nfs/dbraw/zinc/01/82/30/564018230.db2.gz SGSJZXCMJJGHQF-AQTBWJFISA-N -1 0 349.390 3.582 40 10 EHCBRM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccc(Cl)c1 ZINC000059135074 564050430 /nfs/dbraw/zinc/05/04/30/564050430.db2.gz XEAIUYPTCGTGJV-NTEUORMPSA-N -1 0 344.729 3.986 40 10 EHCBRM COC(=O)c1cccc2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@@H]1CC=C[C@H]21 ZINC000000094357 563976608 /nfs/dbraw/zinc/97/66/08/563976608.db2.gz AWLTWPHKRLCZJX-HDMKZQKVSA-N -1 0 349.386 3.998 40 10 EHCBRM Cc1nnc(S/C(=C/c2ccc(N3CCCCC3)cc2)C(=O)[O-])o1 ZINC000007365764 564015533 /nfs/dbraw/zinc/01/55/33/564015533.db2.gz SMIAYDFAHYCIMF-RVDMUPIBSA-N -1 0 345.424 3.586 40 10 EHCBRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(C)c2)SC1=S ZINC000005373464 210450821 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