smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cnc([O-])n(C)c2=O)CC1 ZINC000434870864 1071821990 /nfs/dbraw/zinc/82/19/90/1071821990.db2.gz SQLKTENMDFYSKA-UHFFFAOYSA-N -1 0 437.434 -0.151 20 5 IBBDRM O=C(CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2[O-])CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000436786137 1071930030 /nfs/dbraw/zinc/93/00/30/1071930030.db2.gz BTUQMHQVSBHSJC-GFCCVEGCSA-N -1 0 426.451 -0.639 20 5 IBBDRM O=C(CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2[O-])CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000436786144 1071930004 /nfs/dbraw/zinc/93/00/04/1071930004.db2.gz BTUQMHQVSBHSJC-LBPRGKRZSA-N -1 0 426.451 -0.639 20 5 IBBDRM O=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2[O-])CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000436962742 1071937281 /nfs/dbraw/zinc/93/72/81/1071937281.db2.gz AVLGSJXWKLUJEL-GFCCVEGCSA-N -1 0 426.451 -0.639 20 5 IBBDRM 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/nfs/dbraw/zinc/29/57/94/1073295794.db2.gz YNWDUIZQVLJGTN-FTQJZPFOSA-N -1 0 431.379 -0.818 20 5 IBBDRM O=[N+]([O-])c1cc2ccccc2nc1N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001161860153 1073295889 /nfs/dbraw/zinc/29/58/89/1073295889.db2.gz YNWDUIZQVLJGTN-HVNMYJMUSA-N -1 0 431.379 -0.818 20 5 IBBDRM COC(=O)C(C(=O)OC)c1cc(N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@H]2C)ccc1[N+](=O)[O-] ZINC001167864576 1071474774 /nfs/dbraw/zinc/47/47/74/1071474774.db2.gz OPICEOQAELACOY-MADCSZMMSA-N -1 0 431.379 -0.162 20 5 IBBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)n1 ZINC001194858131 1074361061 /nfs/dbraw/zinc/36/10/61/1074361061.db2.gz FPQUHFGFJWGVCO-HNNXBMFYSA-N -1 0 436.494 -0.008 20 5 IBBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)n1 ZINC001194858132 1074361088 /nfs/dbraw/zinc/36/10/88/1074361088.db2.gz FPQUHFGFJWGVCO-OAHLLOKOSA-N -1 0 436.494 -0.008 20 5 IBBDRM CCOC(=O)c1[n-]c(=O)nc(O[C@@H](C[n+]2ccccc2)CS(=O)(=O)[O-])c1[N+](=O)[O-] ZINC001226015813 1073443673 /nfs/dbraw/zinc/44/36/73/1073443673.db2.gz NUSMOYFRBVYDKM-JTQLQIEISA-O -1 0 429.387 -0.110 20 5 IBBDRM CCOC(=O)c1[n-]c(=O)nc(O[C@H](C[n+]2ccccc2)CS(=O)(=O)[O-])c1[N+](=O)[O-] ZINC001226015814 1073443696 /nfs/dbraw/zinc/44/36/96/1073443696.db2.gz NUSMOYFRBVYDKM-SNVBAGLBSA-O -1 0 429.387 -0.110 20 5 IBBDRM CCOC(=O)c1[n-]c(=O)nc(O[C@@H]2C(=O)O[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@H]23)c1[N+](=O)[O-] ZINC001226019688 1073443825 /nfs/dbraw/zinc/44/38/25/1073443825.db2.gz DDUIVMTYWFLIJY-GMHAQVETSA-N -1 0 427.322 -0.184 20 5 IBBDRM CCOC(=O)c1[n-]c(=O)nc(O[C@H](C)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1[N+](=O)[O-] ZINC001226022136 1073443808 /nfs/dbraw/zinc/44/38/08/1073443808.db2.gz XGGQXJCOGSDUKM-MRVPVSSYSA-N -1 0 449.380 -0.518 20 5 IBBDRM CCOC(=O)c1[n-]c(=O)nc(O[C@@H](C)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1[N+](=O)[O-] ZINC001226022150 1073443564 /nfs/dbraw/zinc/44/35/64/1073443564.db2.gz XGGQXJCOGSDUKM-QMMMGPOBSA-N -1 0 449.380 -0.518 20 5 IBBDRM CCOC(=O)c1c[nH]c(=O)c([N+](=O)[O-])c1O[C@@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001226309271 1073444450 /nfs/dbraw/zinc/44/44/50/1073444450.db2.gz DIPGUPOLBOOUPW-JTQLQIEISA-N -1 0 435.411 -0.161 20 5 IBBDRM CCOC(=O)c1c[nH]c(=O)c([N+](=O)[O-])c1O[C@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001226309272 1073444364 /nfs/dbraw/zinc/44/43/64/1073444364.db2.gz DIPGUPOLBOOUPW-SNVBAGLBSA-N -1 0 435.411 -0.161 20 5 IBBDRM C=CS(=O)(=O)CC(CS(=O)(=O)C=C)Oc1nc(=O)[n-]c(C(=O)OC)c1[N+](=O)[O-] ZINC001226651332 1073445032 /nfs/dbraw/zinc/44/50/32/1073445032.db2.gz FXCDIDGABCGZGI-UHFFFAOYSA-N -1 0 437.408 -0.259 20 5 IBBDRM COC(=O)c1[n-]c(=O)nc(O[C@H](C)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1[N+](=O)[O-] ZINC001226651934 1073445005 /nfs/dbraw/zinc/44/50/05/1073445005.db2.gz KROYSGDMULSHRM-SSDOTTSWSA-N -1 0 435.353 -0.908 20 5 IBBDRM COC(=O)c1[n-]c(=O)nc(O[C@@H](C)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1[N+](=O)[O-] ZINC001226651942 1073444965 /nfs/dbraw/zinc/44/49/65/1073444965.db2.gz KROYSGDMULSHRM-ZETCQYMHSA-N -1 0 435.353 -0.908 20 5 IBBDRM C[C@H](C[N+](C)(C)C)O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227669475 1073453035 /nfs/dbraw/zinc/45/30/35/1073453035.db2.gz VXCDDFCNJAHTLO-HSEKGRGVSA-O -1 0 448.393 -0.621 20 5 IBBDRM C[C@@H](C[N+](C)(C)C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227669481 1073453061 /nfs/dbraw/zinc/45/30/61/1073453061.db2.gz VXCDDFCNJAHTLO-UOYPZJKHSA-O -1 0 448.393 -0.621 20 5 IBBDRM C[C@@H](C[N+](C)(C)C)O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227669483 1073453075 /nfs/dbraw/zinc/45/30/75/1073453075.db2.gz VXCDDFCNJAHTLO-VHCUGGNSSA-O -1 0 448.393 -0.621 20 5 IBBDRM C[C@H](C[N+](C)(C)C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc[nH]c2=O ZINC001227669487 1073453100 /nfs/dbraw/zinc/45/31/00/1073453100.db2.gz VXCDDFCNJAHTLO-ZGOQAQPGSA-O -1 0 448.393 -0.621 20 5 IBBDRM NS(=O)(=O)c1ccc([N+](=O)[O-])cc1O[C@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001233625091 1073471803 /nfs/dbraw/zinc/47/18/03/1073471803.db2.gz VQQGAWZSIAPUBZ-LLVKDONJSA-N -1 0 425.441 -0.790 20 5 IBBDRM NS(=O)(=O)c1ccc([N+](=O)[O-])cc1O[C@@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001233625098 1073472952 /nfs/dbraw/zinc/47/29/52/1073472952.db2.gz VQQGAWZSIAPUBZ-NSHDSACASA-N -1 0 425.441 -0.790 20 5 IBBDRM