smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cncc(NS(=O)(=O)c2ccc(F)cc2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021931209 195335218 /nfs/dbraw/zinc/33/52/18/195335218.db2.gz OOBQSIYREGAMHZ-UHFFFAOYSA-N 1 2 498.536 2.708 10 0 JFAELO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c21 ZINC000020105621 555639460 /nfs/dbraw/zinc/63/94/60/555639460.db2.gz PXMDHKFKWBFUFK-UHFFFAOYSA-N 1 2 478.412 2.865 10 0 JFAELO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N1CCC([C@H](O)c2cccs2)CC1 ZINC000014882646 526963368 /nfs/dbraw/zinc/96/33/68/526963368.db2.gz LEQCTBOJFRXOAU-VWLOTQADSA-N 1 2 494.621 2.611 10 0 JFAELO COc1cc2nc(N(C)CCCN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)[nH+]c(N)c2cc1OC ZINC000026568916 563029922 /nfs/dbraw/zinc/02/99/22/563029922.db2.gz OHZFFAMIBUNLJI-UHFFFAOYSA-N 1 2 499.568 2.854 10 0 JFAELO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)C[C@H]2CN(C(=O)c3ccccc3Cl)CCO2)cc1 ZINC000034686202 569645182 /nfs/dbraw/zinc/64/51/82/569645182.db2.gz WSALDCOXOWUHSY-QFIPXVFZSA-N 1 2 486.012 2.964 10 0 JFAELO COCCCN1C(=O)C[C@](CC(=O)N2CCN(c3cccc[nH+]3)CC2)(c2ccccc2Cl)C1=O ZINC000014878944 523286609 /nfs/dbraw/zinc/28/66/09/523286609.db2.gz UWLBWXUGKQTBSD-RUZDIDTESA-N 1 2 484.984 2.507 10 0 JFAELO O=C(CC[C@@H]1CCCN(C(=O)c2noc3c2CCCC3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012298186 526554932 /nfs/dbraw/zinc/55/49/32/526554932.db2.gz CCQMXDYMJPUNSZ-IBGZPJMESA-N 1 2 451.571 2.930 10 0 JFAELO COCC(=O)Nc1cc2ncn(Cc3ccc(F)cc3)c2c(C(=O)NCCCn2cc[nH+]c2)c1 ZINC000012149025 555921063 /nfs/dbraw/zinc/92/10/63/555921063.db2.gz ILGXVQCJQYUVDO-UHFFFAOYSA-N 1 2 464.501 2.825 10 0 JFAELO COc1ccccc1/C=C/C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1cc2cc(F)ccc2[nH]1 ZINC000055568749 569592198 /nfs/dbraw/zinc/59/21/98/569592198.db2.gz VOLXBTLJFDHCJB-UKKYDJSUSA-N 1 2 450.514 2.836 10 0 JFAELO COc1ccccc1/C=C/C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1cc2cc(F)ccc2[nH]1 ZINC000055568749 569592200 /nfs/dbraw/zinc/59/22/00/569592200.db2.gz VOLXBTLJFDHCJB-UKKYDJSUSA-N 1 2 450.514 2.836 10 0 JFAELO Cc1nonc1N1CCN(C(=O)C[N@H+]2Cc3ccccc3O[C@H](c3ccccc3F)C2)CC1 ZINC000039500733 569810153 /nfs/dbraw/zinc/81/01/53/569810153.db2.gz PUCRAFZUONWLNW-QFIPXVFZSA-N 1 2 451.502 2.802 10 0 JFAELO Cc1nonc1N1CCN(C(=O)C[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3F)C2)CC1 ZINC000039500733 569810154 /nfs/dbraw/zinc/81/01/54/569810154.db2.gz PUCRAFZUONWLNW-QFIPXVFZSA-N 1 2 451.502 2.802 10 0 JFAELO C[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)[NH+]1CCOCC1 ZINC000019742880 524101583 /nfs/dbraw/zinc/10/15/83/524101583.db2.gz DMLMVJYOVRDRBG-OFVILXPXSA-N 1 2 464.610 2.724 10 0 JFAELO OCCN1CC[NH+](CC[C@H](O)[C@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291655 569705663 /nfs/dbraw/zinc/70/56/63/569705663.db2.gz NIVQXGUDAHYXFB-VXKWHMMOSA-N 1 2 468.541 2.767 10 0 in-vitro JFAELO Cc1c(C(N)=O)sc(NC(=O)CN2CC[NH+](C/C=C\c3ccccc3)CC2)c1C(=O)OC(C)C ZINC000096438077 130080035 /nfs/dbraw/zinc/08/00/35/130080035.db2.gz ZWWXKHFUJQRVJG-YFHOEESVSA-N 1 2 484.622 2.990 10 0 JFAELO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(CCCOC)C1=O ZINC000036028159 522011425 /nfs/dbraw/zinc/01/14/25/522011425.db2.gz YYNOMYMHQXLWHU-GHTZIAJQSA-N 1 2 474.627 2.599 10 0 JFAELO COCc1ccc[nH+]c1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013801189 562994138 /nfs/dbraw/zinc/99/41/38/562994138.db2.gz UWOGACPKMAWKNQ-UHFFFAOYSA-N 1 2 471.583 2.822 10 0 JFAELO OCCN1CC[NH+](CC[C@@H](O)[C@@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291647 569705611 /nfs/dbraw/zinc/70/56/11/569705611.db2.gz NIVQXGUDAHYXFB-FGZHOGPDSA-N 1 2 468.541 2.767 10 0 in-vitro JFAELO CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCc2cn3c(cccc3C)[nH+]2)c1=O ZINC000014982878 519901395 /nfs/dbraw/zinc/90/13/95/519901395.db2.gz IXMVFIKEGCWLCW-UHFFFAOYSA-N 1 2 457.534 2.727 10 0 JFAELO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(CCCOC)C1=O ZINC000036028158 522403844 /nfs/dbraw/zinc/40/38/44/522403844.db2.gz YYNOMYMHQXLWHU-WIYYLYMNSA-N 1 2 474.627 2.599 10 0 JFAELO O=C(NCCN1CCOCC1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002402 526320801 /nfs/dbraw/zinc/32/08/01/526320801.db2.gz QMFNUXXZPSOHRC-UHFFFAOYSA-N 1 2 463.557 2.763 10 0 JFAELO CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000012079489 562959191 /nfs/dbraw/zinc/95/91/91/562959191.db2.gz SVDXOTQKOLGTNO-FQEVSTJZSA-N 1 2 453.539 2.529 10 0 JFAELO CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@H+](Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000012079489 562959192 /nfs/dbraw/zinc/95/91/92/562959192.db2.gz SVDXOTQKOLGTNO-FQEVSTJZSA-N 1 2 453.539 2.529 10 0 JFAELO COc1cc(C[NH+]2CCN(Cc3nc(C(=O)NCc4ccccc4)co3)CC2)cc(OC)c1 ZINC000034677965 569642256 /nfs/dbraw/zinc/64/22/56/569642256.db2.gz LJATUFNDDJQAOH-UHFFFAOYSA-N 1 2 450.539 2.940 10 0 JFAELO COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)cc1 ZINC000004078784 194375574 /nfs/dbraw/zinc/37/55/74/194375574.db2.gz RPENSLBIJFHXBL-UHFFFAOYSA-N 1 2 466.563 2.531 10 0 JFAELO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(CCCOC)C1=O ZINC000036028160 522333198 /nfs/dbraw/zinc/33/31/98/522333198.db2.gz YYNOMYMHQXLWHU-NQIIRXRSSA-N 1 2 474.627 2.599 10 0 JFAELO OCCN1CC[NH+](CC[C@@H](O)[C@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291649 569705640 /nfs/dbraw/zinc/70/56/40/569705640.db2.gz NIVQXGUDAHYXFB-YADHBBJMSA-N 1 2 468.541 2.767 10 0 in-vitro JFAELO COc1cccc(C[C@H](C2CCN(C(=O)[C@H](C)[NH+]3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000020905985 195245025 /nfs/dbraw/zinc/24/50/25/195245025.db2.gz KWPIJADYGSQLQK-GBXCKJPGSA-N 1 2 483.609 2.931 10 0 JFAELO CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000012079490 562959218 /nfs/dbraw/zinc/95/92/18/562959218.db2.gz SVDXOTQKOLGTNO-HXUWFJFHSA-N 1 2 453.539 2.529 10 0 JFAELO CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@H+](Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000012079490 562959219 /nfs/dbraw/zinc/95/92/19/562959219.db2.gz SVDXOTQKOLGTNO-HXUWFJFHSA-N 1 2 453.539 2.529 10 0 JFAELO O=C(CCN(CCC[NH+]1CCOCC1)C(=O)c1cnccn1)N1CCC(Cc2ccccc2)CC1 ZINC000035819331 569712559 /nfs/dbraw/zinc/71/25/59/569712559.db2.gz KQTQGDIDKJVHLP-UHFFFAOYSA-N 1 2 479.625 2.513 10 0 JFAELO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc4cccnc43)CC2)N(CCCOC)C1=O ZINC000036028161 521894370 /nfs/dbraw/zinc/89/43/70/521894370.db2.gz YYNOMYMHQXLWHU-RXVVDRJESA-N 1 2 474.627 2.599 10 0 JFAELO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)C[C@@H]2CN(C(=O)c3ccccc3Cl)CCO2)cc1 ZINC000034686201 569645114 /nfs/dbraw/zinc/64/51/14/569645114.db2.gz WSALDCOXOWUHSY-JOCHJYFZSA-N 1 2 486.012 2.964 10 0 JFAELO COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H](C)[NH+]3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000020905979 195244988 /nfs/dbraw/zinc/24/49/88/195244988.db2.gz KWPIJADYGSQLQK-YKSBVNFPSA-N 1 2 483.609 2.931 10 0 JFAELO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C(C)C)CC1 ZINC000023129147 523854453 /nfs/dbraw/zinc/85/44/53/523854453.db2.gz IYGATOLZRBJFDC-UHFFFAOYSA-N 1 2 452.534 2.996 10 0 JFAELO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N1CCC([C@@H](O)c2cccs2)CC1 ZINC000014882647 526963546 /nfs/dbraw/zinc/96/35/46/526963546.db2.gz LEQCTBOJFRXOAU-RUZDIDTESA-N 1 2 494.621 2.611 10 0 JFAELO C[C@@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)[NH+]1CCOCC1 ZINC000019742876 556365090 /nfs/dbraw/zinc/36/50/90/556365090.db2.gz DMLMVJYOVRDRBG-SQJMNOBHSA-N 1 2 464.610 2.724 10 0 JFAELO COc1ccccc1/C=C/C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1cc2cc(F)ccc2[nH]1 ZINC000055568748 569592053 /nfs/dbraw/zinc/59/20/53/569592053.db2.gz VOLXBTLJFDHCJB-LHXJMTLCSA-N 1 2 450.514 2.836 10 0 JFAELO COc1ccccc1/C=C/C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1cc2cc(F)ccc2[nH]1 ZINC000055568748 569592054 /nfs/dbraw/zinc/59/20/54/569592054.db2.gz VOLXBTLJFDHCJB-LHXJMTLCSA-N 1 2 450.514 2.836 10 0 JFAELO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)Nc2nccs2)cn3C2CC2)CC1 ZINC000051364308 569852161 /nfs/dbraw/zinc/85/21/61/569852161.db2.gz VGSXSCSRLSCWLN-UHFFFAOYSA-N 1 2 499.568 2.869 10 0 JFAELO COCCCN1C(=O)C[C@@](CC(=O)N2CCN(c3cccc[nH+]3)CC2)(c2ccccc2Cl)C1=O ZINC000014878943 523286843 /nfs/dbraw/zinc/28/68/43/523286843.db2.gz UWLBWXUGKQTBSD-VWLOTQADSA-N 1 2 484.984 2.507 10 0 JFAELO O=C(CC[C@H]1CCCN(C(=O)c2noc3c2CCCC3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012298187 526570197 /nfs/dbraw/zinc/57/01/97/526570197.db2.gz CCQMXDYMJPUNSZ-LJQANCHMSA-N 1 2 451.571 2.930 10 0 JFAELO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3cnccn3)oc21 ZINC000038481340 563134856 /nfs/dbraw/zinc/13/48/56/563134856.db2.gz UVNZDBIAAXXZFV-OAQYLSRUSA-N 1 2 481.940 2.670 10 0 JFAELO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3cnccn3)oc21 ZINC000038481340 563134857 /nfs/dbraw/zinc/13/48/57/563134857.db2.gz UVNZDBIAAXXZFV-OAQYLSRUSA-N 1 2 481.940 2.670 10 0 JFAELO C[N@@H+]1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)NCc2ccccn2)C(=O)C1 ZINC000077267158 569705181 /nfs/dbraw/zinc/70/51/81/569705181.db2.gz UELDVHRIOAQTJV-SFTDATJTSA-N 1 2 450.583 2.857 10 0 JFAELO C[N@H+]1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)NCc2ccccn2)C(=O)C1 ZINC000077267158 569705184 /nfs/dbraw/zinc/70/51/84/569705184.db2.gz UELDVHRIOAQTJV-SFTDATJTSA-N 1 2 450.583 2.857 10 0 JFAELO Cc1c(C(=O)N2CC[NH+](C)CC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12 ZINC000020757339 195216186 /nfs/dbraw/zinc/21/61/86/195216186.db2.gz KSTZYQDZEJKOLO-UHFFFAOYSA-N 1 2 493.511 2.812 10 0 JFAELO COc1cccc(CCC(=O)N2CCOc3ccc(C[NH+]4CCN(C(C)=O)CC4)cc3C2)c1 ZINC000019836164 525878949 /nfs/dbraw/zinc/87/89/49/525878949.db2.gz YLRKSJMLYSXHJW-UHFFFAOYSA-N 1 2 451.567 2.713 10 0 JFAELO C[C@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)[NH+]1CCOCC1 ZINC000019742874 556365212 /nfs/dbraw/zinc/36/52/12/556365212.db2.gz DMLMVJYOVRDRBG-PXDATVDWSA-N 1 2 464.610 2.724 10 0 JFAELO OCCN1CC[NH+](CC[C@H](O)[C@@]2(O)c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077291652 569705600 /nfs/dbraw/zinc/70/56/00/569705600.db2.gz NIVQXGUDAHYXFB-FCHUYYIVSA-N 1 2 468.541 2.767 10 0 in-vitro JFAELO COc1cccc(C[C@H](C2CCN(C(=O)[C@@H](C)[NH+]3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000020905981 195244971 /nfs/dbraw/zinc/24/49/71/195244971.db2.gz KWPIJADYGSQLQK-HYBUGGRVSA-N 1 2 483.609 2.931 10 0 JFAELO CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1=O ZINC000014994139 519902111 /nfs/dbraw/zinc/90/21/11/519902111.db2.gz VGKHEEKFRZNTIY-UHFFFAOYSA-N 1 2 464.591 2.666 10 0 JFAELO C[C@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1)[NH+]1CCOCC1 ZINC000019742878 556364907 /nfs/dbraw/zinc/36/49/07/556364907.db2.gz DMLMVJYOVRDRBG-BWKNWUBXSA-N 1 2 464.610 2.724 10 0 JFAELO COc1cccc(C[C@@H](C2CCN(C(=O)[C@H](C)[NH+]3CCOCC3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000020905983 195245003 /nfs/dbraw/zinc/24/50/03/195245003.db2.gz KWPIJADYGSQLQK-RDPSFJRHSA-N 1 2 483.609 2.931 10 0 JFAELO COc1ccc(CN2CCO[C@@H](C[NH+]3CCN(C(=O)c4ccc(C)cc4)CC3)C2)c(OC)c1 ZINC000034691740 569646252 /nfs/dbraw/zinc/64/62/52/569646252.db2.gz TZNGGOKRWUAFIS-DEOSSOPVSA-N 1 2 453.583 2.671 10 0 JFAELO COc1ccc(CN2CCO[C@H](C[NH+]3CCN(C(=O)c4ccc(C)cc4)CC3)C2)c(OC)c1 ZINC000034691739 569646291 /nfs/dbraw/zinc/64/62/91/569646291.db2.gz TZNGGOKRWUAFIS-XMMPIXPASA-N 1 2 453.583 2.671 10 0 JFAELO Cc1nonc1N1CCN(C(=O)C[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1 ZINC000039500734 569810213 /nfs/dbraw/zinc/81/02/13/569810213.db2.gz PUCRAFZUONWLNW-JOCHJYFZSA-N 1 2 451.502 2.802 10 0 JFAELO Cc1nonc1N1CCN(C(=O)C[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1 ZINC000039500734 569810215 /nfs/dbraw/zinc/81/02/15/569810215.db2.gz PUCRAFZUONWLNW-JOCHJYFZSA-N 1 2 451.502 2.802 10 0 JFAELO