smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@H](CN(C)C)C2)cc1[N+](=O)[O-] ZINC000116900328 530909946 /nfs/dbraw/zinc/90/99/46/530909946.db2.gz XNUOCTFGDNTLDR-LLVKDONJSA-N 0 3 377.850 1.508 10 5 GDBEHN CCN1CCC[C@@H]1CN(CCN(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000101576659 530824783 /nfs/dbraw/zinc/82/47/83/530824783.db2.gz LIGJJJCQBHXFGS-CYBMUJFWSA-N 0 3 390.531 1.693 10 5 GDBEHN CN(C)[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2I)C1 ZINC000170868140 530590336 /nfs/dbraw/zinc/59/03/36/530590336.db2.gz KEKKJWAVNDSTEU-SNVBAGLBSA-N 0 3 389.193 1.976 10 5 GDBEHN C[C@@H]1[NH2+]CCC[C@H]1[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000193447466 645051370 /nfs/dbraw/zinc/05/13/70/645051370.db2.gz FCDLMDXNOXGYLI-WCBMZHEXSA-N 0 3 378.248 1.776 10 5 GDBEHN CN(C)C[C@@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Br)CCO1 ZINC000155249488 531198112 /nfs/dbraw/zinc/19/81/12/531198112.db2.gz IVELDLVQWAPXCD-CYBMUJFWSA-N 0 3 386.246 1.689 10 5 GDBEHN CCN1CCC[C@H]1CN(CCN(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000101576661 530824877 /nfs/dbraw/zinc/82/48/77/530824877.db2.gz LIGJJJCQBHXFGS-ZDUSSCGKSA-N 0 3 390.531 1.693 10 5 GDBEHN Cc1cc(Cl)c(S(=O)(=O)N2CCO[C@@H](CN(C)C)C2)cc1[N+](=O)[O-] ZINC000176718399 530689346 /nfs/dbraw/zinc/68/93/46/530689346.db2.gz HIIOYRPUTIBWGU-NSHDSACASA-N 0 3 377.850 1.508 10 5 GDBEHN Cc1cc(Cl)c(S(=O)(=O)N2CCO[C@H](CN(C)C)C2)cc1[N+](=O)[O-] ZINC000176718382 530689549 /nfs/dbraw/zinc/68/95/49/530689549.db2.gz HIIOYRPUTIBWGU-LLVKDONJSA-N 0 3 377.850 1.508 10 5 GDBEHN Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@H](CN(C)C)C1 ZINC000124156171 530992435 /nfs/dbraw/zinc/99/24/35/530992435.db2.gz VSEWWQOPVBTQHN-LLVKDONJSA-N 0 3 377.850 1.508 10 5 GDBEHN COCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C[C@@H](O)COC ZINC000036147891 205007637 /nfs/dbraw/zinc/00/76/37/205007637.db2.gz BBMQJWLESUUVIY-OAHLLOKOSA-N 0 3 380.401 1.143 10 5 GDBEHN [NH3+]C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000124488380 644708135 /nfs/dbraw/zinc/70/81/35/644708135.db2.gz ZAOQROPQGSXNEA-GZMMTYOYSA-N 0 3 378.248 1.763 10 5 GDBEHN C[C@@H](O)CN1CCC(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000161463623 530560963 /nfs/dbraw/zinc/56/09/63/530560963.db2.gz XVEQSKNUIWICDT-LLVKDONJSA-N 0 3 377.488 1.370 10 5 GDBEHN CN(C)[C@@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1 ZINC000062969349 530743628 /nfs/dbraw/zinc/74/36/28/530743628.db2.gz QPBNXDRZKGADDU-SNVBAGLBSA-N 0 3 389.193 1.976 10 5 GDBEHN Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CCO[C@@H](CN(C)C)C2)c1 ZINC000183666636 530818618 /nfs/dbraw/zinc/81/86/18/530818618.db2.gz UPRSQSKKWUUGSC-NSHDSACASA-N 0 3 377.850 1.508 10 5 GDBEHN Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000124156370 530992589 /nfs/dbraw/zinc/99/25/89/530992589.db2.gz VSEWWQOPVBTQHN-NSHDSACASA-N 0 3 377.850 1.508 10 5 GDBEHN Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@@H](CN(C)C)C2)cc1[N+](=O)[O-] ZINC000116900330 530909751 /nfs/dbraw/zinc/90/97/51/530909751.db2.gz XNUOCTFGDNTLDR-NSHDSACASA-N 0 3 377.850 1.508 10 5 GDBEHN O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]C2C[C@H]3CC[C@@H](C2)[NH2+]3)c1 ZINC000123323459 530982584 /nfs/dbraw/zinc/98/25/84/530982584.db2.gz HCPOBIFCIOALCX-ULKQDVFKSA-N 0 3 390.259 1.919 10 5 GDBEHN [NH3+]C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000124488547 644708020 /nfs/dbraw/zinc/70/80/20/644708020.db2.gz ZAOQROPQGSXNEA-KWQFWETISA-N 0 3 378.248 1.763 10 5 GDBEHN C[C@H](O)CN1CCC(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000161463478 530560914 /nfs/dbraw/zinc/56/09/14/530560914.db2.gz XVEQSKNUIWICDT-NSHDSACASA-N 0 3 377.488 1.370 10 5 GDBEHN COCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C[C@H](O)COC ZINC000036147888 570549577 /nfs/dbraw/zinc/54/95/77/570549577.db2.gz BBMQJWLESUUVIY-HNNXBMFYSA-N 0 3 380.401 1.143 10 5 GDBEHN CN(C)[C@@H]1CCN(C(=O)c2cc(I)cc([N+](=O)[O-])c2)C1 ZINC000152198652 531148615 /nfs/dbraw/zinc/14/86/15/531148615.db2.gz FXTSWHYHRIOUOE-LLVKDONJSA-N 0 3 389.193 1.976 10 5 GDBEHN Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N2CCO[C@H](CN(C)C)C2)c1 ZINC000183666615 530818625 /nfs/dbraw/zinc/81/86/25/530818625.db2.gz UPRSQSKKWUUGSC-LLVKDONJSA-N 0 3 377.850 1.508 10 5 GDBEHN Cc1cc(Br)c(NC(=O)C(=O)N2CC[C@@H](N(C)C)C2)cc1[N+](=O)[O-] ZINC000184627305 530830018 /nfs/dbraw/zinc/83/00/18/530830018.db2.gz IFWUGOFYNYVTFU-SNVBAGLBSA-N 0 3 399.245 1.767 10 5 GDBEHN CN(C)C[C@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Br)CCO1 ZINC000155249594 531198139 /nfs/dbraw/zinc/19/81/39/531198139.db2.gz IVELDLVQWAPXCD-ZDUSSCGKSA-N 0 3 386.246 1.689 10 5 GDBEHN CN(C)[C@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1 ZINC000062969350 530743654 /nfs/dbraw/zinc/74/36/54/530743654.db2.gz QPBNXDRZKGADDU-JTQLQIEISA-N 0 3 389.193 1.976 10 5 GDBEHN O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C2C[C@H]3CC[C@@H](C2)[NH2+]3)cc1Br ZINC000123315108 530982576 /nfs/dbraw/zinc/98/25/76/530982576.db2.gz DODXMAFKEJJNEF-ULKQDVFKSA-N 0 3 390.259 1.919 10 5 GDBEHN CN(C)[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2I)C1 ZINC000170868142 530590355 /nfs/dbraw/zinc/59/03/55/530590355.db2.gz KEKKJWAVNDSTEU-JTQLQIEISA-N 0 3 389.193 1.976 10 5 GDBEHN C[C@H]1[NH2+]CCC[C@@H]1[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000193447480 645051490 /nfs/dbraw/zinc/05/14/90/645051490.db2.gz FCDLMDXNOXGYLI-SCZZXKLOSA-N 0 3 378.248 1.776 10 5 GDBEHN CN(C)[C@H]1CCN(C(=O)c2cc(I)cc([N+](=O)[O-])c2)C1 ZINC000152198726 531148471 /nfs/dbraw/zinc/14/84/71/531148471.db2.gz FXTSWHYHRIOUOE-NSHDSACASA-N 0 3 389.193 1.976 10 5 GDBEHN Cc1cc(Br)c(NC(=O)C(=O)N2CC[C@H](N(C)C)C2)cc1[N+](=O)[O-] ZINC000184627290 530830260 /nfs/dbraw/zinc/83/02/60/530830260.db2.gz IFWUGOFYNYVTFU-JTQLQIEISA-N 0 3 399.245 1.767 10 5 GDBEHN [NH3+]C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000124488115 644707902 /nfs/dbraw/zinc/70/79/02/644707902.db2.gz ZAOQROPQGSXNEA-KCJUWKMLSA-N 0 3 378.248 1.763 10 5 GDBEHN [NH3+]C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000124487870 644707993 /nfs/dbraw/zinc/70/79/93/644707993.db2.gz ZAOQROPQGSXNEA-LDYMZIIASA-N 0 3 378.248 1.763 10 5 GDBEHN