smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(N)=NNS(=O)(=O)c1ccc(N=Nc2c(N)n[nH]c2N)cc1 ZINC000252590833 377010395 /nfs/dbraw/zinc/01/03/95/377010395.db2.gz AVROVMINBGNZCD-UHFFFAOYSA-N 0 0 338.357 -0.334 50 10 EBCARN COc1ccc(N(CCC(N)=O)Cc2cc(=O)n(C)c(=O)n2C)cc1 ZINC000008728067 379838982 /nfs/dbraw/zinc/83/89/82/379838982.db2.gz MIZWKHOXLJEPQC-UHFFFAOYSA-N 0 0 346.387 -0.025 50 10 EBCARN NC(N)=NNS(=O)(=O)c1ccc(N=Nc2c(N)n[nH]c2N)cc1 ZINC000036046680 202313089 /nfs/dbraw/zinc/31/30/89/202313089.db2.gz AVROVMINBGNZCD-FOCLMDBBSA-N 0 0 338.357 -0.334 50 10 EBCARN C[NH+]1CCN(NC=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)CC1 ZINC000020461373 202043603 /nfs/dbraw/zinc/04/36/03/202043603.db2.gz OPGOBZRFYGGDFD-FMIVXFBMSA-N 0 0 333.348 -0.302 50 10 EBCARN COc1ccc(N2CCN(C(=O)C[C@H]3NCCNC3=O)CC2)cc1 ZINC000057256234 132198902 /nfs/dbraw/zinc/19/89/02/132198902.db2.gz OPENPWSYRLOWAI-OAHLLOKOSA-N 0 0 332.404 -0.178 50 10 EBCARN COc1ccc(N2CCN(C(=O)C[C@@H]3NCCNC3=O)CC2)cc1 ZINC000057256235 132198979 /nfs/dbraw/zinc/19/89/79/132198979.db2.gz OPENPWSYRLOWAI-HNNXBMFYSA-N 0 0 332.404 -0.178 50 10 EBCARN COc1ccc(N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1 ZINC000005638139 536703460 /nfs/dbraw/zinc/70/34/60/536703460.db2.gz GWOKLTYYOATCBD-UHFFFAOYSA-N 0 0 331.376 -0.186 50 10 EBCARN COCC(=O)N1CCN(Cc2nnnn2-c2ccc(OC)cc2)CC1 ZINC000023233364 212361855 /nfs/dbraw/zinc/36/18/55/212361855.db2.gz CGMCDLGUSJTHRV-UHFFFAOYSA-N 0 0 346.391 -0.039 50 10 EBCARN Cc1nn2c(NC=C3C(=O)N(C)C(=O)N(C)C3=O)csc2nc1=O ZINC000009340896 282306776 /nfs/dbraw/zinc/30/67/76/282306776.db2.gz HSZQUXRKZHYOPN-UHFFFAOYSA-N 0 0 348.344 -0.194 50 10 EBCARN COc1ccc(N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1 ZINC000025664767 378522498 /nfs/dbraw/zinc/52/24/98/378522498.db2.gz COPNSOACXAOPIP-LSDHHAIUSA-N 0 0 326.418 -0.025 50 10 EBCARN O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020023789 376007008 /nfs/dbraw/zinc/00/70/08/376007008.db2.gz ONLJXDBHKAAFGX-WYMLVPIESA-N 0 0 343.387 -0.352 50 10 EBCARN COc1ccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1 ZINC000025664755 378522667 /nfs/dbraw/zinc/52/26/67/378522667.db2.gz COPNSOACXAOPIP-GJZGRUSLSA-N 0 0 326.418 -0.025 50 10 EBCARN O=C1[N-]C(=O)N(C2CCCCC2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020171316 212109753 /nfs/dbraw/zinc/10/97/53/212109753.db2.gz FWFBVFMJVPCPAR-WYMLVPIESA-N 0 0 349.435 -0.224 50 10 EBCARN NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000008974197 211024030 /nfs/dbraw/zinc/02/40/30/211024030.db2.gz JVKXBBZEIBURQO-UHFFFAOYSA-N 0 0 326.359 -0.839 50 10 EBCARN COc1ccc(N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1 ZINC000025664761 378522962 /nfs/dbraw/zinc/52/29/62/378522962.db2.gz COPNSOACXAOPIP-HUUCEWRRSA-N 0 0 326.418 -0.025 50 10 EBCARN CC[C@H](C)N1C(=O)C(=CNCCN2CCOCC2)C(=O)NC1=S ZINC000020266426 212114458 /nfs/dbraw/zinc/11/44/58/212114458.db2.gz GDPXQXNERIESAT-OCUQMRJBSA-N 0 0 340.449 -0.166 50 10 EBCARN Nc1nccnc1C(=O)NCc1ccc(N2CCNC(=O)C2)cc1 ZINC000031421682 379718168 /nfs/dbraw/zinc/71/81/68/379718168.db2.gz WZXUOFORSHWUEA-UHFFFAOYSA-N 0 0 326.360 -0.075 50 10 EBCARN COc1ccc(N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1 ZINC000025664751 378522272 /nfs/dbraw/zinc/52/22/72/378522272.db2.gz COPNSOACXAOPIP-CABCVRRESA-N 0 0 326.418 -0.025 50 10 EBCARN COCCN1C(=O)C(=CNCCCC(=O)OC)C(=O)NC1=S ZINC000105490320 419200041 /nfs/dbraw/zinc/20/00/41/419200041.db2.gz XDQGGWVCESUHAX-CMDGGOBGSA-N 0 0 329.378 -0.697 50 10 EBCARN CCCCN1C(=O)C(=CNCCN2CCOCC2)C(=O)NC1=S ZINC000019950074 212089510 /nfs/dbraw/zinc/08/95/10/212089510.db2.gz DJENDTZBGPQLTP-VAWYXSNFSA-N 0 0 340.449 -0.165 50 10 EBCARN COc1ccc(N2CCN(C(=O)Cn3ncn(C)c3=O)CC2)cc1 ZINC000095976015 218480579 /nfs/dbraw/zinc/48/05/79/218480579.db2.gz PJTPHYRWCLDXKU-UHFFFAOYSA-N 0 0 331.376 -0.061 50 10 EBCARN CN1C(=O)/C(=C/N2CCN(C(=O)c3ccco3)CC2)C(=O)NC1=S ZINC000096237060 218709631 /nfs/dbraw/zinc/70/96/31/218709631.db2.gz GGWMLLQHSOAZCF-MDZDMXLPSA-N 0 0 348.384 -0.206 50 10 EBCARN CC[C@@H](C)N1C(=O)C(=CNCCN2CCOCC2)C(=O)NC1=S ZINC000020266423 212114527 /nfs/dbraw/zinc/11/45/27/212114527.db2.gz GDPXQXNERIESAT-KPMWUXBGSA-N 0 0 340.449 -0.166 50 10 EBCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(N)=O ZINC000002745319 375887637 /nfs/dbraw/zinc/88/76/37/375887637.db2.gz LSGZIQAFMJZZIA-UHFFFAOYSA-N 0 0 349.368 -0.136 50 10 EBCARN CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000006693958 382014043 /nfs/dbraw/zinc/01/40/43/382014043.db2.gz UQYSRRDAHBPOKK-UHFFFAOYSA-N 0 0 340.386 -0.579 50 10 EBCARN NC(=O)C(NC(=O)NCc1ccc(N2CCCCC2)cc1)C(N)=O ZINC000071837333 380004529 /nfs/dbraw/zinc/00/45/29/380004529.db2.gz KLVXSEPKCVSIDQ-UHFFFAOYSA-N 0 0 333.392 -0.185 50 10 EBCARN CNS(=O)(=O)NCC(=O)NCc1c(O)ccc2c1CCCC2 ZINC000241775916 536299663 /nfs/dbraw/zinc/29/96/63/536299663.db2.gz RQDIWGLXIVWWAD-UHFFFAOYSA-N 0 0 327.406 -0.059 50 10 EBCARN O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000019997015 212093666 /nfs/dbraw/zinc/09/36/66/212093666.db2.gz PMGIKTGYBPDFKW-JLHYYAGUSA-N 0 0 347.375 -0.763 50 10 EBCARN CCN1C(=O)C(=CNCCN2CCOCC2)C(=O)N(CC)C1=S ZINC000019995982 212093252 /nfs/dbraw/zinc/09/32/52/212093252.db2.gz LCNUUTRIJIJIDH-UHFFFAOYSA-N 0 0 340.449 -0.212 50 10 EBCARN COc1ccccc1N1C(=S)[N-]C(=O)C(=CN[NH+]=C(N)N)C1=O ZINC000006849183 378394380 /nfs/dbraw/zinc/39/43/80/378394380.db2.gz URALTQRDXNUSIH-VOTSOKGWSA-N 0 0 334.361 -0.274 50 10 EBCARN