smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)CCN=c1nc2ccc([N+](=O)[O-])cc2[n+]([O-])[nH]1 ZINC000104281437 407350438 /nfs/dbraw/zinc/35/04/38/407350438.db2.gz SFHWDRHZWLJHEF-UHFFFAOYSA-N 0 3 307.334 1.139 40 5 DDBBHN COc1cc(OCC(=O)NC2CCN(C)CC2)ccc1[N+](=O)[O-] ZINC000069126103 406683954 /nfs/dbraw/zinc/68/39/54/406683954.db2.gz OEARODNYANTFOK-UHFFFAOYSA-N 0 3 323.349 1.193 40 5 DDBBHN CCOC(=O)[C@@H]1CCCN(C(=N)Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000225238030 201691158 /nfs/dbraw/zinc/69/11/58/201691158.db2.gz FWQBTKSWMNJBRV-SNVBAGLBSA-N 0 3 321.337 1.612 40 5 DDBBHN Cc1nn(CCC(=O)N2CCN3CCC[C@H]3C2)c(C)c1[N+](=O)[O-] ZINC000002775130 406698706 /nfs/dbraw/zinc/69/87/06/406698706.db2.gz MTGFMMPQSGWMJZ-ZDUSSCGKSA-N 0 3 321.381 1.105 40 5 DDBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccco1 ZINC000020154199 406885839 /nfs/dbraw/zinc/88/58/39/406885839.db2.gz QNODLBSRTVYDDZ-UHFFFAOYSA-N 0 3 316.317 1.850 40 5 DDBBHN CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003798955 181046251 /nfs/dbraw/zinc/04/62/51/181046251.db2.gz XXVLKDRPHSFIIB-UHFFFAOYSA-N 0 3 313.313 1.906 40 5 investigational DDBBHN O=c1oc2ccccc2c(N2CCN3CCC[C@H]3C2)c1[N+](=O)[O-] ZINC000245380413 275044467 /nfs/dbraw/zinc/04/44/67/275044467.db2.gz YJHHLAQOEDTDTM-NSHDSACASA-N 0 3 315.329 1.986 40 5 DDBBHN O=[N+]([O-])c1cccc(-c2nnc(CCN3CCOCC3)[nH]2)c1 ZINC000062719527 184250421 /nfs/dbraw/zinc/25/04/21/184250421.db2.gz IOCPHRYEGIUDIS-UHFFFAOYSA-N 0 3 303.322 1.255 40 5 DDBBHN C[NH+](C)CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000035101467 406966945 /nfs/dbraw/zinc/96/69/45/406966945.db2.gz PRMWTLZKELNBAC-UHFFFAOYSA-N 0 3 321.786 1.478 40 5 DDBBHN Cc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1[N+](=O)[O-] ZINC000022913935 182340248 /nfs/dbraw/zinc/34/02/48/182340248.db2.gz OJVJRFFYJQNVPB-UHFFFAOYSA-N 0 3 320.393 1.271 40 5 DDBBHN Cc1nn(CCC(=O)N2CCN3CCC[C@@H]3C2)c(C)c1[N+](=O)[O-] ZINC000002775131 406698192 /nfs/dbraw/zinc/69/81/92/406698192.db2.gz MTGFMMPQSGWMJZ-CYBMUJFWSA-N 0 3 321.381 1.105 40 5 DDBBHN CC(C)(C)C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154197 277131044 /nfs/dbraw/zinc/13/10/44/277131044.db2.gz XWXQGHSUVINEJM-UHFFFAOYSA-N 0 3 306.366 1.989 40 5 DDBBHN C[N+]1(Cc2cc(=O)[n-]c(=O)[nH]2)CCc2[nH]c3ccccc3c2C1 ZINC000000488961 406651109 /nfs/dbraw/zinc/65/11/09/406651109.db2.gz YWMJGBXUYGVISY-UHFFFAOYSA-O 0 3 311.365 1.660 40 5 DDBBHN CCN(CC)CCOC(=O)c1c(C(=O)OC)cccc1[N+](=O)[O-] ZINC000001580713 406671149 /nfs/dbraw/zinc/67/11/49/406671149.db2.gz SGAKAYUUIGGBIA-UHFFFAOYSA-N 0 3 324.333 1.880 40 5 DDBBHN COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN[C@H](C)C1 ZINC000004182273 274000808 /nfs/dbraw/zinc/00/08/08/274000808.db2.gz ZOTZMGRKMPFYBV-MRVPVSSYSA-N 0 3 324.293 1.088 40 5 DDBBHN COc1ccc([N+](=O)[O-])cc1OCCCN1CCN(C)CC1 ZINC000066352019 407249208 /nfs/dbraw/zinc/24/92/08/407249208.db2.gz GIODEEXALCHTQP-UHFFFAOYSA-N 0 3 309.366 1.620 40 5 DDBBHN CCOC(=O)C1CCN(C(=N)Nc2ccc([N+](=O)[O-])cn2)CC1 ZINC000225237971 490700654 /nfs/dbraw/zinc/70/06/54/490700654.db2.gz WJSKBBJWNLGBJT-UHFFFAOYSA-N 0 3 321.337 1.612 40 5 DDBBHN COC(=O)CCCOc1cc([N+](=O)[O-])c([C@H](C)N)cc1OC ZINC000142937007 484038309 /nfs/dbraw/zinc/03/83/09/484038309.db2.gz CNACOGPNYKMMRO-VIFPVBQESA-N 0 3 312.322 1.955 40 5 DDBBHN Cc1ccc(C(=O)NCCCN2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000022913923 182340349 /nfs/dbraw/zinc/34/03/49/182340349.db2.gz FPUFZGQWMLTDMI-UHFFFAOYSA-N 0 3 320.393 1.271 40 5 DDBBHN N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000079442779 185171774 /nfs/dbraw/zinc/17/17/74/185171774.db2.gz TVHHNERSENUVQJ-AWEZNQCLSA-N 0 3 301.302 1.809 40 5 DDBBHN O=[N+]([O-])c1ccc(Cc2nsc(N3CCNCC3)n2)cc1 ZINC000216642414 354312998 /nfs/dbraw/zinc/31/29/98/354312998.db2.gz GJNFOZGKVSIZKP-UHFFFAOYSA-N 0 3 305.363 1.447 40 5 DDBBHN O=[N+]([O-])c1ccc(S(=O)(=O)NCCCN2CCCC2)cc1 ZINC000013668753 406866437 /nfs/dbraw/zinc/86/64/37/406866437.db2.gz XQZYADNCJGELOQ-UHFFFAOYSA-N 0 3 313.379 1.359 40 5 DDBBHN O=c1oc2ccccc2c(N2CCN3CCC[C@@H]3C2)c1[N+](=O)[O-] ZINC000004902846 406730282 /nfs/dbraw/zinc/73/02/82/406730282.db2.gz YJHHLAQOEDTDTM-LLVKDONJSA-N 0 3 315.329 1.986 40 5 DDBBHN CCOC(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000005459343 181246415 /nfs/dbraw/zinc/24/64/15/181246415.db2.gz XAWBYQLWXCPMOV-UHFFFAOYSA-N 0 3 307.306 1.509 40 5 DDBBHN COc1nonc1OCCNCCNc1ccc([N+](=O)[O-])cc1 ZINC000004180771 221449388 /nfs/dbraw/zinc/44/93/88/221449388.db2.gz LQXYWSQMFVDTKM-UHFFFAOYSA-N 0 3 323.309 1.067 40 5 DDBBHN CCOC(=O)[C@H]1CCCN(C(=N)Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000253563880 407460416 /nfs/dbraw/zinc/46/04/16/407460416.db2.gz FWQBTKSWMNJBRV-JTQLQIEISA-N 0 3 321.337 1.612 40 5 DDBBHN CCN1CCC[C@H](NP2(=O)OCC(C)([N+](=O)[O-])CO2)C1 ZINC000001702935 406674652 /nfs/dbraw/zinc/67/46/52/406674652.db2.gz CSVZWLZAFRSSBT-UHVLBDPFSA-N 0 3 307.287 1.251 40 5 DDBBHN COC(=O)CCCOc1cc([N+](=O)[O-])c([C@@H](C)N)cc1OC ZINC000142936792 484038046 /nfs/dbraw/zinc/03/80/46/484038046.db2.gz CNACOGPNYKMMRO-SECBINFHSA-N 0 3 312.322 1.955 40 5 DDBBHN CCOC(=O)c1cc([N+](=O)[O-])c(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000026508903 276297726 /nfs/dbraw/zinc/29/77/26/276297726.db2.gz QDMWOGWLOGRTOF-UHFFFAOYSA-N 0 3 324.293 1.089 40 5 DDBBHN CCN1CCC[C@@H](NP2(=O)OCC(C)([N+](=O)[O-])CO2)C1 ZINC000001702933 406675240 /nfs/dbraw/zinc/67/52/40/406675240.db2.gz CSVZWLZAFRSSBT-QABCNFEFSA-N 0 3 307.287 1.251 40 5 DDBBHN COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN[C@@H](C)C1 ZINC000004182274 274000844 /nfs/dbraw/zinc/00/08/44/274000844.db2.gz ZOTZMGRKMPFYBV-QMMMGPOBSA-N 0 3 324.293 1.088 40 5 DDBBHN CCCCN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c32)CC1 ZINC000005339780 406733346 /nfs/dbraw/zinc/73/33/46/406733346.db2.gz QNDKLCDCQJOUFL-UHFFFAOYSA-N 0 3 321.337 1.292 40 5 DDBBHN CN(C)CCNc1ccc2nnn3c2c1c(=O)c1cc(O)ccc13 ZINC000005140451 181208954 /nfs/dbraw/zinc/20/89/54/181208954.db2.gz OMSFZBMJHQNEQZ-UHFFFAOYSA-N 0 3 323.356 1.513 40 5 in-vivo DDBBHN O=[N+]([O-])c1ccc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc1 ZINC000409338003 418813038 /nfs/dbraw/zinc/81/30/38/418813038.db2.gz BCXDBMPDWRSGSN-UTCJRWHESA-N 0 3 304.218 1.875 40 5 DDBBHN