smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1noc([C@@H](C)N2CCN(Cc3cccc(Cl)c3[O-])CC2)n1 ZINC000180102528 509752582 /nfs/dbraw/zinc/75/25/82/509752582.db2.gz LEPAEOVYSMFMGI-GFCCVEGCSA-N -1 0 350.850 2.870 10 10 FFCERM CCc1noc([C@H](C)N2CCN(Cc3cccc(Cl)c3[O-])CC2)n1 ZINC000180102546 509752832 /nfs/dbraw/zinc/75/28/32/509752832.db2.gz LEPAEOVYSMFMGI-LBPRGKRZSA-N -1 0 350.850 2.870 10 10 FFCERM COc1ccc(-c2oc3cc(OC)c(O)c(=O)c-3c([O-])c2OC)cc1O ZINC000000898955 560179350 /nfs/dbraw/zinc/17/93/50/560179350.db2.gz UQBUUCDVKDSHCE-UHFFFAOYSA-N -1 0 360.318 2.603 10 10 biogenic,in-vitro FFCERM Cc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccccn1 ZINC000059315963 205279625 /nfs/dbraw/zinc/27/96/25/205279625.db2.gz VMWQAUOQWNCGDE-JYRVWZFOSA-N -1 0 373.459 2.775 10 10 FFCERM CN(C)c1ccc(CNc2nc(OCC(=O)[O-])cc(C(F)(F)F)n2)cc1 ZINC000073706286 522214963 /nfs/dbraw/zinc/21/49/63/522214963.db2.gz XNGIDTCLFOLVIE-UHFFFAOYSA-N -1 0 370.331 2.637 10 10 FFCERM COc1cccc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c1O ZINC000100369808 570554364 /nfs/dbraw/zinc/55/43/64/570554364.db2.gz PNMNNUSWDIXADU-XNTDXEJSSA-N -1 0 352.346 2.905 10 10 FFCERM CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCC(=O)[O-])cc2)cc1 ZINC000043505221 506753041 /nfs/dbraw/zinc/75/30/41/506753041.db2.gz SRSZLPFOMCNNKV-VHEBQXMUSA-N -1 0 362.411 2.531 10 10 FFCERM CO[C@@H]1C[C@@H](c2nc(C)no2)N(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1 ZINC000190161493 509977329 /nfs/dbraw/zinc/97/73/29/509977329.db2.gz PWHOWXOJDSOQRU-YPMHNXCESA-N -1 0 368.777 2.607 10 10 FFCERM CN(C)c1ccc(CNc2nc(OCC(=O)[O-])cc(C(C)(C)C)n2)cc1 ZINC000073706299 522214244 /nfs/dbraw/zinc/21/42/44/522214244.db2.gz NYULBWUYXZERLJ-UHFFFAOYSA-N -1 0 358.442 2.916 10 10 FFCERM O=C([O-])c1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1O ZINC000016929376 207601132 /nfs/dbraw/zinc/60/11/32/207601132.db2.gz XKRWUZLQRDHGAR-MLPAPPSSSA-N -1 0 358.400 2.891 10 10 FFCERM CCOC(=O)CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S ZINC000040888640 208273035 /nfs/dbraw/zinc/27/30/35/208273035.db2.gz DMHNTYRWGYUWLB-XFXZXTDPSA-N -1 0 365.432 2.539 10 10 FFCERM COc1ccc(-c2cc3ccc([O-])c(C[N@H+](C)CC(=O)[O-])c3oc2=O)cc1 ZINC000094993378 209018903 /nfs/dbraw/zinc/01/89/03/209018903.db2.gz VYJSEWPZIGZBNO-UHFFFAOYSA-N -1 0 369.373 2.691 10 10 FFCERM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc1O ZINC000001192504 132380871 /nfs/dbraw/zinc/38/08/71/132380871.db2.gz VMWGZKPCTNEYLL-FMIVXFBMSA-N -1 0 368.345 2.916 10 10 FFCERM Cc1cc(N2CCC[C@@H]([NH2+]Cc3c([O-])ccc(Cl)c3F)C2=O)n(C)n1 ZINC000191246443 510567101 /nfs/dbraw/zinc/56/71/01/510567101.db2.gz FSBQBWNOLKBINW-CYBMUJFWSA-N -1 0 366.824 2.512 10 10 FFCERM O=[N+]([O-])c1cc(Cl)cc(CN2CCO[C@H](c3nccs3)C2)c1[O-] ZINC000092831458 508104243 /nfs/dbraw/zinc/10/42/43/508104243.db2.gz YXGCKTVDDWFKKO-LBPRGKRZSA-N -1 0 355.803 2.984 10 10 FFCERM CO[C@H]1C[C@H](c2nc(C)no2)N(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1 ZINC000190161470 509976838 /nfs/dbraw/zinc/97/68/38/509976838.db2.gz PWHOWXOJDSOQRU-WCQYABFASA-N -1 0 368.777 2.607 10 10 FFCERM O=C([O-])c1cc(O)ccc1NC1=NC(=O)C(=Cc2ccc(O)c(O)c2)S1 ZINC000016932943 211171628 /nfs/dbraw/zinc/17/16/28/211171628.db2.gz GQNFWOKLKHHADM-NSIKDUERSA-N -1 0 372.358 2.584 10 10 FFCERM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S ZINC000027533782 507663007 /nfs/dbraw/zinc/66/30/07/507663007.db2.gz ZTHLFCPMXVGMDT-SVTZGKHISA-N -1 0 361.448 2.873 10 10 FFCERM CCn1cc([C@@H]2CN(Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)cn1 ZINC000191715894 510800294 /nfs/dbraw/zinc/80/02/94/510800294.db2.gz GVCHUVPXGPBXGW-HNNXBMFYSA-N -1 0 366.805 2.744 10 10 FFCERM COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(N(C)C)cc1)c2=O ZINC000073660850 522186978 /nfs/dbraw/zinc/18/69/78/522186978.db2.gz IPHKRBJJINPTOB-UHFFFAOYSA-N -1 0 369.446 2.586 10 10 FFCERM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000016927527 211172024 /nfs/dbraw/zinc/17/20/24/211172024.db2.gz FKYJPXSXWUDCOY-ADVGAGMGSA-N -1 0 370.455 2.979 10 10 FFCERM CCn1cc([C@H]2CN(Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)cn1 ZINC000191715908 510800436 /nfs/dbraw/zinc/80/04/36/510800436.db2.gz GVCHUVPXGPBXGW-OAHLLOKOSA-N -1 0 366.805 2.744 10 10 FFCERM CCN1C(=O)/C(=C\c2ccc(OCCC(=O)[O-])c(OC)c2)SC1=S ZINC000016912083 211171822 /nfs/dbraw/zinc/17/18/22/211171822.db2.gz KGLQPFBMNWJHKG-UKTHLTGXSA-N -1 0 367.448 2.770 10 10 FFCERM COc1cc2oc(-c3ccc(OC)c(OC)c3)c(O)c([O-])c-2c(=O)c1O ZINC000014436898 210234506 /nfs/dbraw/zinc/23/45/06/210234506.db2.gz CZPFBNZMODZHIK-UHFFFAOYSA-N -1 0 360.318 2.603 10 10 endogenous,in-man FFCERM O=C([O-])c1ccc(NC2=NC(=O)C(=Cc3ccccc3O)S2)cc1O ZINC000016933177 211171771 /nfs/dbraw/zinc/17/17/71/211171771.db2.gz VQPBDLVGSVWWJA-AUWJEWJLSA-N -1 0 356.359 2.878 10 10 FFCERM O=C([O-])c1ccc(NC2=NC(=O)C(=Cc3cccc(O)c3)S2)cc1O ZINC000016933180 211171839 /nfs/dbraw/zinc/17/18/39/211171839.db2.gz NVUOSOXOQDBKCD-AUWJEWJLSA-N -1 0 356.359 2.878 10 10 FFCERM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccncc3)SC2=S)cc1O ZINC000016929380 211171725 /nfs/dbraw/zinc/17/17/25/211171725.db2.gz ZVIJIPBWGGJRDY-QPEQYQDCSA-N -1 0 358.400 2.891 10 10 FFCERM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(O)c3)C2=O)c1 ZINC000001192865 132381029 /nfs/dbraw/zinc/38/10/29/132381029.db2.gz KSDQGIUHKZNNLB-RIYZIHGNSA-N -1 0 368.345 2.916 10 10 FFCERM CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S ZINC000027533780 507663099 /nfs/dbraw/zinc/66/30/99/507663099.db2.gz ZTHLFCPMXVGMDT-HJTPGIPUSA-N -1 0 361.448 2.873 10 10 FFCERM COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)[O-] ZINC000004523208 210537798 /nfs/dbraw/zinc/53/77/98/210537798.db2.gz WKBHNVYXDRWIJS-YBEGLDIGSA-N -1 0 366.373 2.965 10 10 FFCERM CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCC(=O)[O-] ZINC000016915872 220196698 /nfs/dbraw/zinc/19/66/98/220196698.db2.gz FVDRREHNOMZBAL-MDWZMJQESA-N -1 0 367.448 2.770 10 10 FFCERM CC[C@@H](C)Nc1ccc(N)c2c1C(=O)c1c([O-])ccc([N+](=O)[O-])c1C2=O ZINC000038612156 506440754 /nfs/dbraw/zinc/44/07/54/506440754.db2.gz WQNHLAKNRJAPAL-MRVPVSSYSA-N -1 0 355.350 2.868 10 10 FFCERM CSc1ccccc1N=Nc1c(=O)[nH][n-]c1C1CCN(C(C)=O)CC1 ZINC000253928407 222997598 /nfs/dbraw/zinc/99/75/98/222997598.db2.gz BUCGYWVFAPDJSR-MRXNPFEDSA-N -1 0 359.455 2.605 10 10 FFCERM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(O)c1 ZINC000101395372 222272869 /nfs/dbraw/zinc/27/28/69/222272869.db2.gz PSYSCVNDSMOHOI-NTEUORMPSA-N -1 0 357.753 2.624 10 10 FFCERM O=C([O-])c1cc(O)ccc1NC1=NC(=O)C(=Cc2ccc(O)cc2)S1 ZINC000016932939 220197397 /nfs/dbraw/zinc/19/73/97/220197397.db2.gz FFFWGOFLACEZPQ-AUWJEWJLSA-N -1 0 356.359 2.878 10 10 FFCERM CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)[O-])SC1=S ZINC000016906246 220197538 /nfs/dbraw/zinc/19/75/38/220197538.db2.gz HHTBJQASVCSGSX-JXMROGBWSA-N -1 0 353.421 2.623 10 10 FFCERM O=C([O-])C[C@@H]1CSCC[N@@H+]1Cc1cc(Br)cc(F)c1[O-] ZINC000715771003 977782721 /nfs/dbraw/zinc/78/27/21/977782721.db2.gz QTSQRZRJEZWEER-SNVBAGLBSA-N -1 0 364.236 2.686 10 10 FFCERM O=C([O-])C[C@H]1CSCC[N@@H+]1Cc1cc(Br)cc(F)c1[O-] ZINC000715771000 977783300 /nfs/dbraw/zinc/78/33/00/977783300.db2.gz QTSQRZRJEZWEER-JTQLQIEISA-N -1 0 364.236 2.686 10 10 FFCERM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000001515617 536597165 /nfs/dbraw/zinc/59/71/65/536597165.db2.gz ZNMJJPHXIJGCIC-LFIBNONCSA-N -1 0 368.414 2.535 10 10 FFCERM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccco1 ZINC000006220438 506473157 /nfs/dbraw/zinc/47/31/57/506473157.db2.gz RNUHOCBGZSFLBT-WQLSENKSSA-N -1 0 361.151 2.709 10 10 FFCERM O=[N+]([O-])c1cc(Cl)cc(C[NH+]2CCC(Nc3cccnn3)CC2)c1[O-] ZINC000120290479 508965744 /nfs/dbraw/zinc/96/57/44/508965744.db2.gz YTEBFCQFQMXSQQ-UHFFFAOYSA-N -1 0 363.805 2.820 10 10 FFCERM O=[N+]([O-])c1ccc([O-])c(CNc2nnc([C@H]3Cc4ccccc4O3)o2)c1 ZINC000181750164 510573329 /nfs/dbraw/zinc/57/33/29/510573329.db2.gz KVVMHTPJRKKHGG-OAHLLOKOSA-N -1 0 354.322 2.972 10 10 FFCERM CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CC(=O)[O-])c3[C@H]12 ZINC000064447515 136133139 /nfs/dbraw/zinc/13/31/39/136133139.db2.gz HPENFTSJGKRLNE-HXUWFJFHSA-N -1 0 361.401 2.873 10 10 FFCERM O=[N+]([O-])c1cc(Cl)cc(CN2CCO[C@@H](c3nccs3)C2)c1[O-] ZINC000092831459 508104175 /nfs/dbraw/zinc/10/41/75/508104175.db2.gz YXGCKTVDDWFKKO-GFCCVEGCSA-N -1 0 355.803 2.984 10 10 FFCERM CO[C@@H]1C[C@H](c2nc(C)no2)N(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1 ZINC000190161507 509977447 /nfs/dbraw/zinc/97/74/47/509977447.db2.gz PWHOWXOJDSOQRU-DGCLKSJQSA-N -1 0 368.777 2.607 10 10 FFCERM COc1cccc(/C=C2\C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)c1O ZINC000083295035 728411911 /nfs/dbraw/zinc/41/19/11/728411911.db2.gz SFWPGHBRYNGUQO-YRNVUSSQSA-N -1 0 362.744 2.655 10 10 FFCERM O=C1[N-]N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C1/C(=O)Nc2ccccc21 ZINC000038184403 208201551 /nfs/dbraw/zinc/20/15/51/208201551.db2.gz WJARWJUNNLIDGE-BUHFOSPRSA-N -1 0 374.183 2.777 10 10 FFCERM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1 ZINC000575732987 518254142 /nfs/dbraw/zinc/25/41/42/518254142.db2.gz VPJVPVOWYNOUDQ-OAHLLOKOSA-N -1 0 365.418 2.832 10 10 FFCERM Cc1cc(N2CCC[C@H]([NH2+]Cc3c([O-])ccc(Cl)c3F)C2=O)n(C)n1 ZINC000191246428 510567139 /nfs/dbraw/zinc/56/71/39/510567139.db2.gz FSBQBWNOLKBINW-ZDUSSCGKSA-N -1 0 366.824 2.512 10 10 FFCERM O=[N+]([O-])c1ccc([O-])c(CNc2nnc([C@@H]3Cc4ccccc4O3)o2)c1 ZINC000181750183 510573462 /nfs/dbraw/zinc/57/34/62/510573462.db2.gz KVVMHTPJRKKHGG-HNNXBMFYSA-N -1 0 354.322 2.972 10 10 FFCERM COc1cc(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c1O ZINC000059533383 136132228 /nfs/dbraw/zinc/13/22/28/136132228.db2.gz HQHLNRKLQBYIGE-JYRVWZFOSA-N -1 0 372.764 2.721 10 10 FFCERM CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000016904676 211171487 /nfs/dbraw/zinc/17/14/87/211171487.db2.gz YJHGHYCAGGVOKL-FNWMBBJUSA-N -1 0 350.465 2.817 10 10 FFCERM CN(C)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000001225642 132381368 /nfs/dbraw/zinc/38/13/68/132381368.db2.gz NYAKRJDHOZEHCN-FOWTUZBSSA-N -1 0 351.431 2.584 10 10 FFCERM Cc1cnn(C[C@H]2CN(Cc3cccc(Br)c3[O-])CCO2)c1 ZINC000122444716 728647636 /nfs/dbraw/zinc/64/76/36/728647636.db2.gz MUINCAGZPJFSPV-CQSZACIVSA-N -1 0 366.259 2.561 10 10 FFCERM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)cc1O ZINC000016929374 211172240 /nfs/dbraw/zinc/17/22/40/211172240.db2.gz LADNERBKNHFASD-QPEQYQDCSA-N -1 0 358.400 2.891 10 10 FFCERM CO[C@H]1C[C@@H](c2nc(C)no2)N(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1 ZINC000190161451 509977035 /nfs/dbraw/zinc/97/70/35/509977035.db2.gz PWHOWXOJDSOQRU-AAEUAGOBSA-N -1 0 368.777 2.607 10 10 FFCERM CC(=O)Oc1ccccc1/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000015034433 211115414 /nfs/dbraw/zinc/11/54/14/211115414.db2.gz GSPUMJXOTBLBFD-LCYFTJDESA-N -1 0 365.432 2.678 10 10 FFCERM COc1cc(-c2oc3cc(OC)c(O)c(=O)c-3c([O-])c2OC)ccc1O ZINC000000898913 210289284 /nfs/dbraw/zinc/28/92/84/210289284.db2.gz QQBSPLCHDUCBNM-UHFFFAOYSA-N -1 0 360.318 2.603 10 10 biogenic,in-vitro FFCERM CC(C)COc1ccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000059534642 212016274 /nfs/dbraw/zinc/01/62/74/212016274.db2.gz SKTYPAJWNFLTSE-YVLHZVERSA-N -1 0 368.389 2.976 10 10 FFCERM O=C([O-])c1cc(NC2=NC(=O)C(=Cc3ccc(O)cc3)S2)ccc1O ZINC000016933362 211171360 /nfs/dbraw/zinc/17/13/60/211171360.db2.gz YQUQGMOFDHSWRI-AUWJEWJLSA-N -1 0 356.359 2.878 10 10 FFCERM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)OCO3)C1=O ZINC000001228869 132381303 /nfs/dbraw/zinc/38/13/03/132381303.db2.gz WPDNBFWVNZUUAA-XYOKQWHBSA-N -1 0 366.329 2.931 10 10 FFCERM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1 ZINC000575732986 518254570 /nfs/dbraw/zinc/25/45/70/518254570.db2.gz VPJVPVOWYNOUDQ-HNNXBMFYSA-N -1 0 365.418 2.832 10 10 FFCERM O=C([O-])c1ccccc1NC1=NC(=O)C(=Cc2ccc(O)c(O)c2)S1 ZINC000016936217 211173164 /nfs/dbraw/zinc/17/31/64/211173164.db2.gz XERWDDGMAOFOJB-ZSOIEALJSA-N -1 0 356.359 2.878 10 10 FFCERM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(C)on1 ZINC000199064309 509233220 /nfs/dbraw/zinc/23/32/20/509233220.db2.gz CAXCAIBCRUJBTF-ATVHPVEESA-N -1 0 354.366 2.635 10 10 FFCERM O=C([O-])c1cc(O)ccc1NC1=NC(=O)C(=Cc2cccc(O)c2)S1 ZINC000016932935 220196526 /nfs/dbraw/zinc/19/65/26/220196526.db2.gz PWGIJWOVPRJADL-AUWJEWJLSA-N -1 0 356.359 2.878 10 10 FFCERM CCOc1ccc(N2C(=O)/C(=C\c3ccc(C)o3)C(=O)[N-]C2=S)cc1 ZINC000005953628 506463132 /nfs/dbraw/zinc/46/31/32/506463132.db2.gz STMMESPXOHBTOU-GDNBJRDFSA-N -1 0 356.403 2.818 10 10 FFCERM Cc1cnn(C[C@@H]2CN(Cc3cccc(Br)c3[O-])CCO2)c1 ZINC000122444484 728647626 /nfs/dbraw/zinc/64/76/26/728647626.db2.gz MUINCAGZPJFSPV-AWEZNQCLSA-N -1 0 366.259 2.561 10 10 FFCERM CCCCN1C(=O)[N-]C(=O)C(=CNCCc2c[nH]c3ccccc23)C1=O ZINC000103107826 222321692 /nfs/dbraw/zinc/32/16/92/222321692.db2.gz XGZZFBYIOJQILD-NTCAYCPXSA-N -1 0 354.410 2.903 10 10 FFCERM