smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@]2(C=O)NC(=O)[N-]C2=O)cc1 ZINC000001600198 175186922 /nfs/dbraw/zinc/18/69/22/175186922.db2.gz FZLYVUZROCZUGZ-LLVKDONJSA-N -1 3 234.211 -0.071 40 30 BBEBHM CCC[C@]1(C=NNC(N)=S)NC(=O)[N-]C1=O ZINC000001602396 346070886 /nfs/dbraw/zinc/07/08/86/346070886.db2.gz VOPANECWRSPKBK-OPWUTIMJSA-N -1 3 243.292 -0.612 40 30 BBEBHM O=C[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000001690514 383923607 /nfs/dbraw/zinc/92/36/07/383923607.db2.gz RGFCKUHPUDMQGP-SNVBAGLBSA-N -1 3 204.185 -0.080 40 30 BBEBHM N=C(N)NN=Cc1ccccc1S(=O)(=O)[O-] ZINC000001693799 181187687 /nfs/dbraw/zinc/18/76/87/181187687.db2.gz NNWGABOYIVWBQK-VZUCSPMQSA-N -1 3 242.260 -0.250 40 30 BBEBHM N=C(N)NN=Cc1ccc(O)c(C(=O)[O-])c1 ZINC000001698576 181188421 /nfs/dbraw/zinc/18/84/21/181188421.db2.gz RTTJDWJFHMDMME-UUILKARUSA-N -1 3 222.204 -0.093 40 30 in-vitro BBEBHM N=C(N)NN=CNN=Cc1ccccc1[O-] ZINC000001702483 181187853 /nfs/dbraw/zinc/18/78/53/181187853.db2.gz MTHFNYSMPZSYPI-LFYBBSHMSA-N -1 3 220.236 -0.258 40 30 BBEBHM O=C[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000002044126 383947241 /nfs/dbraw/zinc/94/72/41/383947241.db2.gz RGFCKUHPUDMQGP-JTQLQIEISA-N -1 3 204.185 -0.080 40 30 BBEBHM NC(=N[N+](=O)[O-])NN=Cc1ccc(O)c([O-])c1 ZINC000005008027 181182489 /nfs/dbraw/zinc/18/24/89/181182489.db2.gz QIRBPCMPSDJALF-ONNFQVAWSA-N -1 3 239.191 -0.472 40 30 BBEBHM CCC[C@@]1(C=NNC(N)=S)NC(=O)[N-]C1=O ZINC000005560947 385615378 /nfs/dbraw/zinc/61/53/78/385615378.db2.gz VOPANECWRSPKBK-JVVDXDAESA-N -1 3 243.292 -0.816 40 30 BBEBHM COc1ccc([C@]2(C=O)NC(=O)[N-]C2=O)cc1 ZINC000005743075 175200499 /nfs/dbraw/zinc/20/04/99/175200499.db2.gz FZLYVUZROCZUGZ-NSHDSACASA-N -1 3 234.211 -0.071 40 30 BBEBHM NC(N=O)NN=Cc1ccc(O)c([O-])c1O ZINC000005813475 181199758 /nfs/dbraw/zinc/19/97/58/181199758.db2.gz NXOZRLZDHJUNEK-KMKOMSMNSA-N -1 3 226.192 -0.360 40 30 BBEBHM NCC(=O)N[C@H]1c2ccsc2/C(=N/[O-])[C@H]1O ZINC000005822588 181354928 /nfs/dbraw/zinc/35/49/28/181354928.db2.gz AOXDUDHXBDCGQS-WMTSNWNISA-N -1 3 241.272 -0.583 40 30 BBEBHM N/C(=N\O)NN=Cc1ccc(O)c([O-])c1O ZINC000006500156 181179601 /nfs/dbraw/zinc/17/96/01/181179601.db2.gz NXOZRLZDHJUNEK-XCVCLJGOSA-N -1 3 226.192 -0.569 40 30 BBEBHM N=C(N)NN=Cc1ccccc1S(=O)(=O)[O-] ZINC000008622344 181187589 /nfs/dbraw/zinc/18/75/89/181187589.db2.gz NNWGABOYIVWBQK-WZUFQYTHSA-N -1 3 242.260 -0.250 40 30 BBEBHM CCOC(=O)CC(C)N=Nc1nn[n-]n1 ZINC000013633651 170188887 /nfs/dbraw/zinc/18/88/87/170188887.db2.gz UAKCJOGVSILABU-VMPITWQZSA-N -1 3 212.213 -0.059 40 30 BBEBHM Cc1nc(N2CCN(C)CC2)[n-]c(=O)c1CC#N ZINC000013639748 132322017 /nfs/dbraw/zinc/32/20/17/132322017.db2.gz QWIIVIKIMIGLHQ-UHFFFAOYSA-N -1 3 247.302 -0.104 40 30 BBEBHM NC(=N[N+](=O)[O-])NN=Cc1ccc(O)cc1[O-] ZINC000016953770 181179208 /nfs/dbraw/zinc/17/92/08/181179208.db2.gz IQYZIYHCIUEVMZ-WMZJFQQLSA-N -1 3 239.191 -0.472 40 30 BBEBHM Cc1ncc(CO)c(/C=N\NC(N)=S)c1[O-] ZINC000017176079 180160731 /nfs/dbraw/zinc/16/07/31/180160731.db2.gz RCCWWRPNSFOWSO-BASWHVEKSA-N -1 3 240.288 -0.245 40 30 BBEBHM CCC[C@@]1(C=NNC(N)=S)NC(=O)[N-]C1=O ZINC000017284501 384484517 /nfs/dbraw/zinc/48/45/17/384484517.db2.gz VOPANECWRSPKBK-HDPPJLHVSA-N -1 3 243.292 -0.612 40 30 BBEBHM C=CC[N-]S(=O)(=O)c1ncnc2[nH]cnc21 ZINC000022911700 386932607 /nfs/dbraw/zinc/93/26/07/386932607.db2.gz KKMFKEJIAQCIPO-UHFFFAOYSA-N -1 3 239.260 -0.183 40 30 in-vitro BBEBHM N=C(N)NN=Cc1ccc(O)c(C(=O)[O-])c1 ZINC000036385350 181188374 /nfs/dbraw/zinc/18/83/74/181188374.db2.gz RTTJDWJFHMDMME-QCDXTXTGSA-N -1 3 222.204 -0.093 40 30 in-vitro BBEBHM NCC(=O)N[C@@H]1c2ccsc2/C(=N/[O-])[C@H]1O ZINC000038257003 181353517 /nfs/dbraw/zinc/35/35/17/181353517.db2.gz AOXDUDHXBDCGQS-SMWPYCBLSA-N -1 3 241.272 -0.583 40 30 BBEBHM O=S1(=O)C=C[C@H]([N-]C(=S)OC[C@H]2CO2)C1 ZINC000040168236 350357948 /nfs/dbraw/zinc/35/79/48/350357948.db2.gz YWZBSSVNIULGMR-NKWVEPMBSA-N -1 3 249.313 -0.413 40 30 BBEBHM O=S1(=O)C=C[C@H]([N-]C(=S)OC[C@@H]2CO2)C1 ZINC000040168238 350357985 /nfs/dbraw/zinc/35/79/85/350357985.db2.gz YWZBSSVNIULGMR-BQBZGAKWSA-N -1 3 249.313 -0.413 40 30 BBEBHM O=S1(=O)C=C[C@@H]([N-]C(=S)OC[C@H]2CO2)C1 ZINC000040168240 350358235 /nfs/dbraw/zinc/35/82/35/350358235.db2.gz YWZBSSVNIULGMR-RNFRBKRXSA-N -1 3 249.313 -0.413 40 30 BBEBHM O=S1(=O)C=C[C@@H]([N-]C(=S)OC[C@@H]2CO2)C1 ZINC000040168242 350358255 /nfs/dbraw/zinc/35/82/55/350358255.db2.gz YWZBSSVNIULGMR-RQJHMYQMSA-N -1 3 249.313 -0.413 40 30 BBEBHM N[C@H]1N[C@@H](Nc2ccccc2)N[C@@H]([S-])N1 ZINC000054363768 384835165 /nfs/dbraw/zinc/83/51/65/384835165.db2.gz BECLKJPPYFGDBV-YIZRAAEISA-N -1 3 225.321 -0.380 40 30 BBEBHM N[C@@H]1N[C@H]([S-])N[C@@H](Nc2ccccc2)N1 ZINC000054363771 384835000 /nfs/dbraw/zinc/83/50/00/384835000.db2.gz BECLKJPPYFGDBV-CIUDSAMLSA-N -1 3 225.321 -0.380 40 30 BBEBHM N[C@@H]1N[C@@H](Nc2ccccc2)N[C@@H]([S-])N1 ZINC000054363773 384836173 /nfs/dbraw/zinc/83/61/73/384836173.db2.gz BECLKJPPYFGDBV-HLTSFMKQSA-N -1 3 225.321 -0.380 40 30 BBEBHM N[C@H]1N[C@H]([S-])N[C@@H](Nc2ccccc2)N1 ZINC000054363776 384835748 /nfs/dbraw/zinc/83/57/48/384835748.db2.gz BECLKJPPYFGDBV-VGMNWLOBSA-N -1 3 225.321 -0.380 40 30 BBEBHM CN(C)CCn1cc(C#N)c(=O)[n-]c1=O ZINC000086887472 352732868 /nfs/dbraw/zinc/73/28/68/352732868.db2.gz NTQPTOQNPRYUIP-UHFFFAOYSA-N -1 3 208.221 -0.618 40 30 BBEBHM C[C@@H](Cn1cc(C#N)c(=O)[n-]c1=O)N(C)C ZINC000086887619 352732762 /nfs/dbraw/zinc/73/27/62/352732762.db2.gz HFBDBBJAAICHQB-ZETCQYMHSA-N -1 3 222.248 -0.229 40 30 BBEBHM C[C@H](Cn1cc(C#N)c(=O)[n-]c1=O)N(C)C ZINC000086887622 352733746 /nfs/dbraw/zinc/73/37/46/352733746.db2.gz HFBDBBJAAICHQB-SSDOTTSWSA-N -1 3 222.248 -0.229 40 30 BBEBHM N#Cc1cn(CCN2CCCC2)c(=O)[n-]c1=O ZINC000094342988 356849252 /nfs/dbraw/zinc/84/92/52/356849252.db2.gz BQAXKYURUDUTAB-UHFFFAOYSA-N -1 3 234.259 -0.084 40 30 BBEBHM CS(=O)(=O)C1(/C(N)=N/[O-])CCOCC1 ZINC000096524311 385275523 /nfs/dbraw/zinc/27/55/23/385275523.db2.gz BXJXZVGJLIUKKK-UHFFFAOYSA-N -1 3 222.266 -0.673 40 30 BBEBHM NC(=S)N/N=C1/c2ccccc2N([O-])C1=O ZINC000104058214 181317913 /nfs/dbraw/zinc/31/79/13/181317913.db2.gz XUHJZOJXWQAINJ-XFFZJAGNSA-N -1 3 236.256 -0.040 40 30 BBEBHM NCC(=O)N[C@H]1c2ccsc2/C(=N\[O-])[C@H]1O ZINC000104315559 181355413 /nfs/dbraw/zinc/35/54/13/181355413.db2.gz AOXDUDHXBDCGQS-DOOYMYKDSA-N -1 3 241.272 -0.583 40 30 BBEBHM NCC(=O)N[C@@H]1c2ccsc2/C(=N\[O-])[C@H]1O ZINC000104315561 181354090 /nfs/dbraw/zinc/35/40/90/181354090.db2.gz AOXDUDHXBDCGQS-KKGHIFLTSA-N -1 3 241.272 -0.583 40 30 BBEBHM N#Cc1cn(CCN2CCCCC2)c(=O)[n-]c1=O ZINC000107880144 369364041 /nfs/dbraw/zinc/36/40/41/369364041.db2.gz UNURVFIHGRAFRF-UHFFFAOYSA-N -1 3 248.286 -0.106 40 30 BBEBHM CN1CCC(n2cc(C#N)c(=O)[n-]c2=O)CC1 ZINC000107883859 369365113 /nfs/dbraw/zinc/36/51/13/369365113.db2.gz HXRHOAOCSUDHRB-UHFFFAOYSA-N -1 3 234.259 -0.325 40 30 BBEBHM C[C@@H](Cn1cc(C#N)c(=O)[n-]c1=O)N1CCCC1 ZINC000161554886 370368476 /nfs/dbraw/zinc/36/84/76/370368476.db2.gz ZCNAIAOPQCVYTN-VIFPVBQESA-N -1 3 248.286 -0.107 40 30 BBEBHM C[C@H](Cn1cc(C#N)c(=O)[n-]c1=O)N1CCCC1 ZINC000161555019 370368378 /nfs/dbraw/zinc/36/83/78/370368378.db2.gz ZCNAIAOPQCVYTN-SECBINFHSA-N -1 3 248.286 -0.107 40 30 BBEBHM O=C(Cn1nnc2ccccc2c1=O)N[O-] ZINC000217603421 182075117 /nfs/dbraw/zinc/07/51/17/182075117.db2.gz MDTPVIOGFVNALV-UHFFFAOYSA-N -1 3 220.188 -0.703 40 30 BBEBHM N[C@@H]1N[C@@H]([S-])N[C@@H](Nc2ccccc2)N1 ZINC000226625134 385101954 /nfs/dbraw/zinc/10/19/54/385101954.db2.gz BECLKJPPYFGDBV-XHNCKOQMSA-N -1 3 225.321 -0.380 40 30 BBEBHM C#CCn1cc(C(=O)OC)c([O-])cc1=O ZINC000231565217 343794204 /nfs/dbraw/zinc/79/42/04/343794204.db2.gz AYQWFZRUVFZLIX-UHFFFAOYSA-N -1 3 207.185 -0.026 40 30 BBEBHM N[C@@H]1N[C@@H]([S-])N[C@H](Nc2ccccc2)N1 ZINC000245237874 343721348 /nfs/dbraw/zinc/72/13/48/343721348.db2.gz BECLKJPPYFGDBV-DJLDLDEBSA-N -1 3 225.321 -0.380 40 30 BBEBHM C#CC[N-]S(=O)(=O)c1cnc(N)s1 ZINC000306766134 387070712 /nfs/dbraw/zinc/07/07/12/387070712.db2.gz NXKFDAFOZOMSBS-UHFFFAOYSA-N -1 3 217.275 -0.363 40 30 BBEBHM C#CCn1nc2c(c1C(=O)[O-])CNCC2 ZINC000409439502 343847319 /nfs/dbraw/zinc/84/73/19/343847319.db2.gz PLISUIOQJGJGIZ-UHFFFAOYSA-N -1 3 205.217 -0.140 40 30 BBEBHM