smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)S(=O)(=O)C[C@@H]1CN(CCn2cnnc2)C[C@@H]1O ZINC001529125971 929826315 /nfs/dbraw/zinc/82/63/15/929826315.db2.gz GFDNHFOFXYENGB-QWRGUYRKSA-N 0 1 303.388 -1.538 50 0 DAAAMN Cc1nonc1CC(=O)N1C[C@H](O)[C@@H](N2CCC(O)CC2)C1 ZINC000072423324 191158347 /nfs/dbraw/zinc/15/83/47/191158347.db2.gz ATXOVUTYYLXQDF-STQMWFEESA-N 0 1 310.354 -1.051 50 0 DAAAMN CC(=O)N1CCN([C@H]2CN(CCS(N)(=O)=O)C[C@H]2C)CC1 ZINC000078896027 372797839 /nfs/dbraw/zinc/79/78/39/372797839.db2.gz LKZZBECWXRXPFX-YPMHNXCESA-N 0 1 318.443 -1.241 50 0 DAAAMN CS(=O)(=O)NCCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 ZINC000083987525 372813311 /nfs/dbraw/zinc/81/33/11/372813311.db2.gz BQBAPYQVRUDBAU-VXGBXAGGSA-N 0 1 319.427 -1.017 50 0 DAAAMN O=C(NCc1nn[n-]n1)[C@H]1C[NH2+]C[C@H](C(=O)N2CCCC2)C1 ZINC000095381022 372842404 /nfs/dbraw/zinc/84/24/04/372842404.db2.gz CPDICFRXWHHWSE-NXEZZACHSA-N 0 1 307.358 -1.336 50 0 DAAAMN O=C(CN1CCNCC1=O)N1CCC[C@@H](CN2CCOCC2)C1 ZINC000238082825 372867722 /nfs/dbraw/zinc/86/77/22/372867722.db2.gz YRBMWRQRYNHLJI-AWEZNQCLSA-N 0 1 324.425 -1.011 50 0 DAAAMN CC(C)OC[C@H](O)Cn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000000237787 372856476 /nfs/dbraw/zinc/85/64/76/372856476.db2.gz ZPBXBYDVZORCRH-SSDOTTSWSA-N 0 1 312.330 -1.505 50 0 DAAAMN Cc1nnc(SCCNC(=O)Cc2c[nH]c(=O)n(C)c2=O)[nH]1 ZINC000215850995 373065975 /nfs/dbraw/zinc/06/59/75/373065975.db2.gz YLDRODOZWWMSDP-UHFFFAOYSA-N 0 1 324.366 -1.049 50 0 DAAAMN C[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000076058243 373440272 /nfs/dbraw/zinc/44/02/72/373440272.db2.gz VTEAYDYKYVETHO-IUCAKERBSA-N 0 1 316.383 -1.688 50 0 DAAAMN C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000107058906 373634620 /nfs/dbraw/zinc/63/46/20/373634620.db2.gz VTEAYDYKYVETHO-RKDXNWHRSA-N 0 1 316.383 -1.688 50 0 DAAAMN CN1CCN(CC(=O)N2CCN(Cc3nnc[nH]3)CC2)C1=O ZINC000534575323 334287494 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CS(=O)(=O)NCCC(=O)N1CCN([C@H]2CCC[C@H]2O)CC1 ZINC000083987528 372813996 /nfs/dbraw/zinc/81/39/96/372813996.db2.gz BQBAPYQVRUDBAU-NWDGAFQWSA-N 0 1 319.427 -1.017 50 0 DAAAMN CNc1ncc(C(=O)N2CC[N@@H+](CC(=O)[O-])C[C@H](O)C2)cn1 ZINC000097619722 372846535 /nfs/dbraw/zinc/84/65/35/372846535.db2.gz YPQAYGIOHKFSLR-JTQLQIEISA-N 0 1 309.326 -1.278 50 0 DAAAMN O=C(Cn1ncnn1)N1CCN(Cc2cnc[nH]2)C[C@@H](O)C1 ZINC000097076211 372847703 /nfs/dbraw/zinc/84/77/03/372847703.db2.gz RCYGXVLXUAQQMS-LLVKDONJSA-N 0 1 306.330 -1.899 50 0 DAAAMN CC(=O)N1CCN([C@@H]2CN(CCS(N)(=O)=O)C[C@H]2C)CC1 ZINC000257366150 372865819 /nfs/dbraw/zinc/86/58/19/372865819.db2.gz LKZZBECWXRXPFX-DGCLKSJQSA-N 0 1 318.443 -1.241 50 0 DAAAMN C[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000076058236 373438740 /nfs/dbraw/zinc/43/87/40/373438740.db2.gz VTEAYDYKYVETHO-BDAKNGLRSA-N 0 1 316.383 -1.688 50 0 DAAAMN Cn1nc2c(cc1=O)CN(C[C@@H](O)CN1CCOCC1)CC2 ZINC000076064386 373439058 /nfs/dbraw/zinc/43/90/58/373439058.db2.gz 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678855476 /nfs/dbraw/zinc/85/54/76/678855476.db2.gz FHCOGYMIJNTWRJ-JTQLQIEISA-N 0 1 307.358 -1.027 50 0 DAAAMN CC(C)=CCN1CCNC(=O)[C@H]1CC(=O)NCc1nn[nH]n1 ZINC000072128143 678855518 /nfs/dbraw/zinc/85/55/18/678855518.db2.gz FHCOGYMIJNTWRJ-SNVBAGLBSA-N 0 1 307.358 -1.027 50 0 DAAAMN OCCN1CCOCCOCCN(CCO)CCOCC1 ZINC000003895792 181053750 /nfs/dbraw/zinc/05/37/50/181053750.db2.gz QMZSCQQFTKVCSQ-UHFFFAOYSA-N 0 1 306.403 -1.362 50 0 DAAAMN NC(=O)CN1CCC[C@@H](C(=O)NCCc2c[nH]c(=O)[nH]c2=O)C1 ZINC000091755579 193102177 /nfs/dbraw/zinc/10/21/77/193102177.db2.gz WUFZJRHTMMMIDJ-SNVBAGLBSA-N 0 1 323.353 -2.081 50 0 DAAAMN CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(=O)n(C)c(=O)n1C ZINC000584903377 372762533 /nfs/dbraw/zinc/76/25/33/372762533.db2.gz IFXHQWCHWIIXFG-ONGXEEELSA-N 0 1 310.354 -1.467 50 0 DAAAMN NC(=O)c1ccc(N2CCN(Cc3c[nH]nn3)C[C@H](O)C2)nc1 ZINC000097463570 372846979 /nfs/dbraw/zinc/84/69/79/372846979.db2.gz DJTVZUIRYSJJRU-LBPRGKRZSA-N 0 1 317.353 -1.018 50 0 DAAAMN 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