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([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000043755174 183385199 /nfs/dbraw/zinc/38/51/99/183385199.db2.gz MIUMMNSWCYUYCA-DCAQKATOSA-N -2 0 309.322 0.413 40 0 DCABRL C[C@@H]1O[C@H](n2cnc3c2ncnc3N)C[C@H]1OP(=O)([O-])[O-] ZINC000002047147 395681211 /nfs/dbraw/zinc/68/12/11/395681211.db2.gz NFGZMOICZSFFLB-XVMARJQXSA-N -2 0 315.226 0.194 40 0 DCABRL O=C([O-])c1cccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1 ZINC000006224793 395682965 /nfs/dbraw/zinc/68/29/65/395682965.db2.gz LNBNMYQOSXSKJI-SNAWJCMRSA-N -2 0 303.230 0.840 40 0 DCABRL CC(=O)Nc1ccc(OCc2ncc(CC(=O)[O-])c(=O)[nH]2)cc1 ZINC000217385424 395838432 /nfs/dbraw/zinc/83/84/32/395838432.db2.gz XDQVHOAKCLIWST-UHFFFAOYSA-N -2 0 317.301 0.934 40 0 DCABRL O=C([O-])/C=C\C(=O)Nc1cccc(NC(=O)/C=C\C(=O)[O-])n1 ZINC000104369416 194003217 /nfs/dbraw/zinc/00/32/17/194003217.db2.gz LZQLSHORWWMPCB-PEPZGXQESA-N -2 0 305.246 0.240 40 0 DCABRL O=C([O-])c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])cc1 ZINC000003851297 304248140 /nfs/dbraw/zinc/24/81/40/304248140.db2.gz VQBGKKRSOPBMSU-RHYQMDGZSA-N -2 0 303.270 0.978 40 0 DCABRL COc1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1C(=O)[O-] ZINC000007089910 415137356 /nfs/dbraw/zinc/13/73/56/415137356.db2.gz UUDQTBINJXMEGD-UHFFFAOYSA-N -2 0 317.319 0.537 40 0 DCABRL O=C([O-])c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])cc1 ZINC000003851295 304247880 /nfs/dbraw/zinc/24/78/80/304247880.db2.gz VQBGKKRSOPBMSU-KXNHARMFSA-N -2 0 303.270 0.978 40 0 DCABRL Nc1cc(S(=O)(=O)[O-])cc2ccc(S(=O)(=O)[O-])cc12 ZINC000001669729 395681088 /nfs/dbraw/zinc/68/10/88/395681088.db2.gz XGQWHHCZIMXNHG-UHFFFAOYSA-N -2 0 303.317 0.915 40 0 in-vitro DCABRL COc1cc(/C=C/C(=O)O[C@H](CC(=O)[O-])C(=O)[O-])ccc1O ZINC000014585688 1157936039 /nfs/dbraw/zinc/93/60/39/1157936039.db2.gz NZLXTWAEDURRNL-JOAKQRRISA-N -2 0 310.258 0.885 40 0 biogenic,in-vitro DCABRL O=C([O-])CCCNC(=O)CCCCC(=O)NCCCC(=O)[O-] ZINC000003843082 181047574 /nfs/dbraw/zinc/04/75/74/181047574.db2.gz NHUOVGCDWFKXOD-UHFFFAOYSA-N -2 0 316.354 0.509 40 0 DCABRL O=C([O-])CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000002637905 180942274 /nfs/dbraw/zinc/94/22/74/180942274.db2.gz MNJAOXYIGRSHPQ-UHFFFAOYSA-N -2 0 307.711 0.791 40 0 DCABRL O=C([O-])c1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1 ZINC000006058513 181309544 /nfs/dbraw/zinc/30/95/44/181309544.db2.gz DTZKAZUPJHYGKX-UHFFFAOYSA-N -2 0 313.331 0.870 40 0 DCABRL CN(C=O)c1ccc(C(=O)NC(CC(=O)[O-])CC(=O)[O-])cc1 ZINC000001705688 395681136 /nfs/dbraw/zinc/68/11/36/395681136.db2.gz GDSKQZGFGONIKC-UHFFFAOYSA-N -2 0 308.290 0.327 40 0 DCABRL C[C@@H]1O[C@H](n2cnc3c2ncnc3N)C[C@@H]1OP(=O)([O-])[O-] ZINC000031260278 395706390 /nfs/dbraw/zinc/70/63/90/395706390.db2.gz NFGZMOICZSFFLB-ACZMJKKPSA-N -2 0 315.226 0.194 40 0 DCABRL CCOC(=S)[N-]S(=O)(=O)c1cccc(CC(=O)[O-])c1 ZINC000105431968 1176058214 /nfs/dbraw/zinc/05/82/14/1176058214.db2.gz DXXSFYZUGHZNFW-UHFFFAOYSA-N -2 0 303.361 0.913 40 0 DCABRL O=C([O-])/C=C\C(=O)Nc1ccccc1NC(=O)/C=C\C(=O)[O-] ZINC000031719618 395708151 /nfs/dbraw/zinc/70/81/51/395708151.db2.gz BUZUJIODQZZMDT-SFECMWDFSA-N -2 0 304.258 0.845 40 0 DCABRL COc1ccc(CS(=O)(=O)[C@@](C)(CC(=O)[O-])C(=O)[O-])cc1 ZINC000026807495 1171413445 /nfs/dbraw/zinc/41/34/45/1171413445.db2.gz AGTOKOKXQMHKNC-ZDUSSCGKSA-N -2 0 316.331 0.928 40 0 DCABRL C[C@@H](C(=O)[O-])n1cc(I)c(C(=O)[O-])n1 ZINC000072339420 191125873 /nfs/dbraw/zinc/12/58/73/191125873.db2.gz IPYPVPYIGSZCMK-VKHMYHEASA-N -2 0 310.047 0.832 40 0 DCABRL Cc1ccc(S(=O)(=O)N(CCC(=O)[O-])CCC(=O)[O-])cc1 ZINC000001758621 395681115 /nfs/dbraw/zinc/68/11/15/395681115.db2.gz LBANXBGLPMAEBA-UHFFFAOYSA-N -2 0 315.347 0.935 40 0 DCABRL O=C([O-])/C=C/C(=O)Nc1ccc(NC(=O)/C=C\C(=O)[O-])cc1 ZINC000031720458 395708143 /nfs/dbraw/zinc/70/81/43/395708143.db2.gz OUMVYHHZWFPSFH-CGXWXWIYSA-N -2 0 304.258 0.845 40 0 DCABRL O=C([O-])c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])c1 ZINC000003194801 395682261 /nfs/dbraw/zinc/68/22/61/395682261.db2.gz GHYJXCXAMYPBLP-RHYQMDGZSA-N -2 0 303.270 0.978 40 0 DCABRL O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000043755176 304094993 /nfs/dbraw/zinc/09/49/93/304094993.db2.gz MIUMMNSWCYUYCA-GARJFASQSA-N -2 0 309.322 0.413 40 0 DCABRL COc1cc(/C=C2/NC(=O)[N-]C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409011424 533471301 /nfs/dbraw/zinc/47/13/01/533471301.db2.gz HRBQDKKEZYMRDR-JGESFRBXSA-N -2 0 306.274 0.727 40 0 DCABRL Cc1nc(NC(=O)c2c(C(=O)[O-])cnn2C)sc1C(=O)[O-] ZINC000036617518 395723719 /nfs/dbraw/zinc/72/37/19/395723719.db2.gz FECBTEHYIMYZAA-UHFFFAOYSA-N -2 0 310.291 0.834 40 0 DCABRL O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000247396160 341364139 /nfs/dbraw/zinc/36/41/39/341364139.db2.gz MIUMMNSWCYUYCA-AXFHLTTASA-N -2 0 309.322 0.413 40 0 DCABRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000085344814 301533967 /nfs/dbraw/zinc/53/39/67/301533967.db2.gz DXTKNOFRGUCOQN-SNVBAGLBSA-N -2 0 313.331 0.931 40 0 DCABRL O=C([O-])c1ccccc1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000008628648 304267221 /nfs/dbraw/zinc/26/72/21/304267221.db2.gz RRAOGUFKKXXRGP-NSHDSACASA-N -2 0 303.274 0.534 40 0 DCABRL O=S(=O)([N-][N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000001670019 395681085 /nfs/dbraw/zinc/68/10/85/395681085.db2.gz VWSUQBGPNFFSLB-UHFFFAOYSA-N -2 0 312.372 0.858 40 0 DCABRL Cc1nc(NS(=O)(=O)c2ccccc2)[nH]c(=O)c1CC(=O)[O-] ZINC000217394642 395838544 /nfs/dbraw/zinc/83/85/44/395838544.db2.gz NUKRFXJHCVZHIX-UHFFFAOYSA-N -2 0 323.330 0.506 40 0 DCABRL O=C([O-])CCC(=O)CC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)[O-] ZINC000027639517 415173022 /nfs/dbraw/zinc/17/30/22/415173022.db2.gz PKJLCVVIYANWGF-CKYFFXLPSA-N -2 0 300.307 0.631 40 0 in-vitro DCABRL CC(C)(C)N(CCNC(=O)n1cc(F)c(=O)[n-]c1=O)C(=O)[O-] ZINC000228980577 664794842 /nfs/dbraw/zinc/79/48/42/664794842.db2.gz RTXHZIOWUKTVJN-UHFFFAOYSA-N -2 0 316.289 0.012 40 0 DCABRL O=C([O-])/C=C/C(=O)Nc1ccccc1NC(=O)/C=C\C(=O)[O-] ZINC000031719619 395708158 /nfs/dbraw/zinc/70/81/58/395708158.db2.gz BUZUJIODQZZMDT-CGXWXWIYSA-N -2 0 304.258 0.845 40 0 DCABRL Cc1ccc(C)c(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1 ZINC000004610491 181129206 /nfs/dbraw/zinc/12/92/06/181129206.db2.gz MARUNJRONQMXTC-SNVBAGLBSA-N -2 0 315.347 0.900 40 0 DCABRL COc1cc(/C=C2/NC(=O)[N-]C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409011417 533471488 /nfs/dbraw/zinc/47/14/88/533471488.db2.gz HRBQDKKEZYMRDR-AJQDLKILSA-N -2 0 306.274 0.727 40 0 DCABRL C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)[O-])c1)C(=O)[O-] ZINC000005919412 181295818 /nfs/dbraw/zinc/29/58/18/181295818.db2.gz LHKRKQPIFWIFHX-OCAPTIKFSA-N -2 0 308.290 0.092 40 0 DCABRL O=C([O-])CC[C@H](NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C(=O)[O-] ZINC000005179569 181213866 /nfs/dbraw/zinc/21/38/66/181213866.db2.gz YUJHXZPGZLBIPU-YIZRAAEISA-N -3 0 301.295 0.312 40 0 DCABRL O=C([O-])COCCOc1ccc(OCCOCC(=O)[O-])cc1 ZINC000118072321 395858375 /nfs/dbraw/zinc/85/83/75/395858375.db2.gz NNSIEXCPPLUSTA-UHFFFAOYSA-N -2 0 314.290 0.647 40 0 DCABRL O=C([O-])C1=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C=CC1=O ZINC000033917684 340545715 /nfs/dbraw/zinc/54/57/15/340545715.db2.gz RAIIKCUIGMAOPN-DHDCSXOGSA-N -2 0 322.298 0.851 40 0 DCABRL COc1ccc(S(=O)(=O)NCCC(=O)[O-])cc1C(=O)[O-] ZINC000085344807 545705093 /nfs/dbraw/zinc/70/50/93/545705093.db2.gz GBTGEGJYRQSBSX-UHFFFAOYSA-N -2 0 303.292 0.146 40 0 DCABRL O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000003358825 181011305 /nfs/dbraw/zinc/01/13/05/181011305.db2.gz LTJPGQOVVLLXSE-SECBINFHSA-N -2 0 321.738 0.936 40 0 DCABRL O=C([O-])/C=C/C(=O)Nc1cccc(NC(=O)/C=C\C(=O)[O-])n1 ZINC000031628663 182617855 /nfs/dbraw/zinc/61/78/55/182617855.db2.gz LZQLSHORWWMPCB-XGXWUAJZSA-N -2 0 305.246 0.240 40 0 DCABRL Cc1c(Cl)cccc1NC(=O)C([O-])=C1C(=O)[N-]C(=O)NC1=O ZINC000001630095 395680947 /nfs/dbraw/zinc/68/09/47/395680947.db2.gz CZEDNUJPQVBVBE-UHFFFAOYSA-N -2 0 323.692 0.138 40 0 DCABRL O=C([S-])CNC(=O)c1ccccc1C(=O)NCC(=O)[S-] ZINC000001715379 395681201 /nfs/dbraw/zinc/68/12/01/395681201.db2.gz RWRGGNDXZDGYOT-UHFFFAOYSA-N -2 0 312.372 0.059 40 0 DCABRL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2nnc[nH]2)c1 ZINC000070160478 396100593 /nfs/dbraw/zinc/10/05/93/396100593.db2.gz YWQJAASACZZAOR-UHFFFAOYSA-N -2 0 302.699 0.957 40 0 DCABRL O=C([O-])CCNC(=O)c1cccc(C(=O)NCCC(=O)[O-])c1 ZINC000005944148 181299202 /nfs/dbraw/zinc/29/92/02/181299202.db2.gz HIGNUZCYRQTKJH-UHFFFAOYSA-N -2 0 308.290 0.096 40 0 DCABRL COc1cccc(/C=C2/NC(=O)[N-]C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409243714 239275980 /nfs/dbraw/zinc/27/59/80/239275980.db2.gz ZSGYSEHJXPKYOG-TUOMEMKJSA-N -2 0 306.274 0.727 40 0 DCABRL O=C([O-])CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000003358823 181011032 /nfs/dbraw/zinc/01/10/32/181011032.db2.gz LTJPGQOVVLLXSE-VIFPVBQESA-N -2 0 321.738 0.936 40 0 DCABRL O=C([O-])CCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)[O-] ZINC000027639522 304044435 /nfs/dbraw/zinc/04/44/35/304044435.db2.gz PKJLCVVIYANWGF-FOGDFJRCSA-N -2 0 300.307 0.631 40 0 in-vitro DCABRL O=C([O-])CCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@H]1CCC(=O)[O-] ZINC000027639511 415171561 /nfs/dbraw/zinc/17/15/61/415171561.db2.gz PKJLCVVIYANWGF-SCVCMEIPSA-N -2 0 300.307 0.631 40 0 in-vitro DCABRL Cc1cc(C)c([C@@H](C(N)=O)N(CC(=O)[O-])CC(=O)[O-])c(C)c1 ZINC000059135425 301201942 /nfs/dbraw/zinc/20/19/42/301201942.db2.gz FXVKXNAXJZIDLF-AWEZNQCLSA-N -2 0 308.334 0.609 40 0 DCABRL Cc1ccc(C)c(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1 ZINC000004610490 181129354 /nfs/dbraw/zinc/12/93/54/181129354.db2.gz MARUNJRONQMXTC-JTQLQIEISA-N -2 0 315.347 0.900 40 0 DCABRL OCCN(CCCN(CCO)C(=S)[S-])C(=S)[S-] ZINC000004691836 181137852 /nfs/dbraw/zinc/13/78/52/181137852.db2.gz DJXHDMCPRZSSJI-UHFFFAOYSA-N -2 0 314.523 0.395 40 0 DCABRL O=C([O-])Cc1cnc(NS(=O)(=O)c2ccccc2)[nH]c1=O ZINC000217389475 395838678 /nfs/dbraw/zinc/83/86/78/395838678.db2.gz NSEIMKRGLNYPRR-UHFFFAOYSA-N -2 0 309.303 0.198 40 0 DCABRL O=C([O-])/C=C/C(=O)Nc1ccc(NC(=O)/C=C/C(=O)[O-])cc1 ZINC000000141873 180706604 /nfs/dbraw/zinc/70/66/04/180706604.db2.gz OUMVYHHZWFPSFH-KQQUZDAGSA-N -2 0 304.258 0.845 40 0 DCABRL O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000043755173 183385073 /nfs/dbraw/zinc/38/50/73/183385073.db2.gz MIUMMNSWCYUYCA-OUAUKWLOSA-N -2 0 309.322 0.413 40 0 DCABRL COc1cc(C(=O)[O-])c(N2N=C(C(=O)[O-])CC2=O)cc1OC ZINC000217710118 395839831 /nfs/dbraw/zinc/83/98/31/395839831.db2.gz GHAWCJIJYYTRAD-UHFFFAOYSA-N -2 0 308.246 0.992 40 0 DCABRL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]n2cnnc2)c1 ZINC000226860659 201789690 /nfs/dbraw/zinc/78/96/90/201789690.db2.gz HVQSTJSOLRWDTQ-UHFFFAOYSA-N -2 0 302.699 0.562 40 0 DCABRL C[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000005919408 181295711 /nfs/dbraw/zinc/29/57/11/181295711.db2.gz KZHKDPYVFNNHHO-OCAPTIKFSA-N -2 0 308.290 0.092 40 0 DCABRL COC(=O)c1c(CCO)c(=O)[n-]n1-c1ccc(C(=O)[O-])cc1 ZINC000045946539 395768652 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