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)N1CCC(C(=O)N[C@]2(C(=O)[O-])CCOC2)CC1 ZINC000540712868 939295430 /nfs/dbraw/zinc/29/54/30/939295430.db2.gz DBJSIHCQQFYNQB-GOSISDBHSA-N -1 0 441.462 0.664 20 5 ICBDRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@]2(C(=O)[O-])CCOC2)CC1 ZINC000540712870 939295232 /nfs/dbraw/zinc/29/52/32/939295232.db2.gz DBJSIHCQQFYNQB-SFHVURJKSA-N -1 0 441.462 0.664 20 5 ICBDRM Cc1ncc([N+](=O)[O-])n1CC(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC001467270779 1068998308 /nfs/dbraw/zinc/99/83/08/1068998308.db2.gz WSYXVILHHYGXES-UHFFFAOYSA-N -1 0 428.393 0.077 20 5 ICBDRM C[C@]1([N-]C(=O)C(F)(F)F)CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1 ZINC001471332681 1069418560 /nfs/dbraw/zinc/41/85/60/1069418560.db2.gz VWJNGRPQMCHIGZ-INIZCTEOSA-N -1 0 430.339 0.990 20 5 ICBDRM C[C@@]1([N-]C(=O)C(F)(F)F)CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1 ZINC001471332683 1069418453 /nfs/dbraw/zinc/41/84/53/1069418453.db2.gz VWJNGRPQMCHIGZ-MRXNPFEDSA-N -1 0 430.339 0.990 20 5 ICBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCNC(=O)c2cccc(Br)c2)n1 ZINC001474916852 1069675162 /nfs/dbraw/zinc/67/51/62/1069675162.db2.gz AQDPHIQQDSRTRU-UHFFFAOYSA-N -1 0 432.256 0.799 20 5 ICBDRM CS(=O)(=O)N1CCC(N(CC(F)F)S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)CC1 ZINC001475233782 1069715158 /nfs/dbraw/zinc/71/51/58/1069715158.db2.gz QLELQWUZUMPFTQ-UHFFFAOYSA-N -1 0 443.450 0.980 20 5 ICBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]Cc2c(I)cnn2C)n1 ZINC001475611747 1069790203 /nfs/dbraw/zinc/79/02/03/1069790203.db2.gz WBKOFQDLGMRBEN-UHFFFAOYSA-N -1 0 426.196 0.145 20 5 ICBDRM COC(=O)c1ccc(S(=O)(=O)N2CC(C[N-]C(=O)C(F)(F)F)C2)cc1[N+](=O)[O-] ZINC001475612692 1069790847 /nfs/dbraw/zinc/79/08/47/1069790847.db2.gz DLHZPXQHTUMTOH-UHFFFAOYSA-N -1 0 425.341 0.680 20 5 ICBDRM O=C([N-]CC1CN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)C1)C(F)(F)F ZINC001475612756 1069790719 /nfs/dbraw/zinc/79/07/19/1069790719.db2.gz GTDQGTZNTUQXAQ-UHFFFAOYSA-N -1 0 425.341 0.665 20 5 ICBDRM CN(C)C(=O)CN1CCN(C(=O)c2nn(-c3cc(Cl)ccc3[N+](=O)[O-])cc2[O-])CC1 ZINC001540408191 1071637984 /nfs/dbraw/zinc/63/79/84/1071637984.db2.gz ZFKAKBKFMNXGCL-UHFFFAOYSA-N -1 0 436.856 0.986 20 5 ICBDRM O=C([N-]OCCN1CCCC1=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001557719270 1073076912 /nfs/dbraw/zinc/07/69/12/1073076912.db2.gz ADRQIVVNJWULIB-INIZCTEOSA-N -1 0 440.478 0.808 20 5 ICBDRM O=C([N-]OCCN1CCCC1=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001557719272 1073076766 /nfs/dbraw/zinc/07/67/66/1073076766.db2.gz ADRQIVVNJWULIB-MRXNPFEDSA-N -1 0 440.478 0.808 20 5 ICBDRM Cc1nn(C)c(C(=O)N2CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC2)c1[N+](=O)[O-] ZINC001558967492 1073226671 /nfs/dbraw/zinc/22/66/71/1073226671.db2.gz GPGCBZYOVLXEJL-UHFFFAOYSA-N -1 0 428.393 0.228 20 5 ICBDRM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCCC(=O)N2CCN(c3ccccc3)CC2)n1 ZINC001561286580 1073321201 /nfs/dbraw/zinc/32/12/01/1073321201.db2.gz KFJOWYRBAOCVQO-UHFFFAOYSA-N -1 0 436.494 0.736 20 5 ICBDRM Cn1cc(I)c(C[N-]S(=O)(=O)c2nn(C)cc2[N+](=O)[O-])n1 ZINC001561574839 1073344867 /nfs/dbraw/zinc/34/48/67/1073344867.db2.gz HCYWVJMFGHGEAQ-UHFFFAOYSA-N -1 0 426.196 0.145 20 5 ICBDRM O=C1COC[C@]2(C[N-]S(=O)(=O)c3c(Cl)cc(Cl)cc3[N+](=O)[O-])COCCN12 ZINC001561842855 1073384187 /nfs/dbraw/zinc/38/41/87/1073384187.db2.gz DAFWVBWXNGINPS-AWEZNQCLSA-N -1 0 440.261 0.808 20 5 ICBDRM O=C1COC[C@@]2(C[N-]S(=O)(=O)c3c(Cl)cc(Cl)cc3[N+](=O)[O-])COCCN12 ZINC001561842856 1073384233 /nfs/dbraw/zinc/38/42/33/1073384233.db2.gz DAFWVBWXNGINPS-CQSZACIVSA-N -1 0 440.261 0.808 20 5 ICBDRM Cc1cc([N+](=O)[O-])cc(C(=O)N2CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC2)n1 ZINC001567789430 1071934640 /nfs/dbraw/zinc/93/46/40/1071934640.db2.gz CVFVFRUCLFFWPZ-UHFFFAOYSA-N -1 0 425.389 0.889 20 5 ICBDRM CN(CC(=O)N1CCN(C)CC1)C(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-] ZINC001586276511 1072198904 /nfs/dbraw/zinc/19/89/04/1072198904.db2.gz ZXRSCWAUUAUZBS-UHFFFAOYSA-N -1 0 436.856 0.986 20 5 ICBDRM CN(CC(=O)N1CCOC[C@@H]1c1nnn[n-]1)c1cc(Br)ccc1[N+](=O)[O-] ZINC001586806312 1072233877 /nfs/dbraw/zinc/23/38/77/1072233877.db2.gz SVNQKYPMNDPIGM-GFCCVEGCSA-N -1 0 426.231 0.907 20 5 ICBDRM CN(CC(=O)N1CCOC[C@H]1c1nnn[n-]1)c1cc(Br)ccc1[N+](=O)[O-] ZINC001586806313 1072233986 /nfs/dbraw/zinc/23/39/86/1072233986.db2.gz SVNQKYPMNDPIGM-LBPRGKRZSA-N -1 0 426.231 0.907 20 5 ICBDRM