smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1nc([N+](=O)[O-])n(CC(=O)N2CCOCC2)c1=O)N1CCOCC1 ZINC000001074186 212213809 /nfs/dbraw/zinc/21/38/09/212213809.db2.gz GTGOZINKHLGLFX-UHFFFAOYSA-N 0 0 384.349 -2.329 50 5 GABARN Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)CO)c2cc1C ZINC000001769096 212256195 /nfs/dbraw/zinc/25/61/95/212256195.db2.gz AUNGANRZJHBGPY-OBJOEFQTSA-N 0 0 376.369 -1.724 50 5 in-vitro GABARN C[C@@]1(NC(=O)CC[N+]2(C)CCOCC2)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000002350668 209358742 /nfs/dbraw/zinc/35/87/42/209358742.db2.gz XPELZPVXBUSJKD-WCQYABFASA-O 0 0 385.484 -1.587 50 5 GABARN C[C@]1(NC(=O)CC[N+]2(C)CCOCC2)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000002350669 530072506 /nfs/dbraw/zinc/07/25/06/530072506.db2.gz XPELZPVXBUSJKD-AAEUAGOBSA-O 0 0 385.484 -1.587 50 5 GABARN Cn1c(Sc2nc([N+](=O)[O-])nn2CC(N)=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000003626578 1074849864 /nfs/dbraw/zinc/84/98/64/1074849864.db2.gz RNGDUROUYJCPLT-UHFFFAOYSA-N 0 0 395.361 -1.893 50 5 GABARN C[C@@]1(NC(=O)CC[N+]23CCN(CC2)CC3)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000005980389 530095694 /nfs/dbraw/zinc/09/56/94/530095694.db2.gz CWESECIYRJBVDB-GXTWGEPZSA-O 0 0 396.511 -1.918 50 5 GABARN C[C@]1(NC(=O)CC[N+]23CCN(CC2)CC3)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000005980399 530095782 /nfs/dbraw/zinc/09/57/82/530095782.db2.gz CWESECIYRJBVDB-JSGCOSHPSA-O 0 0 396.511 -1.918 50 5 GABARN NC(=O)Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1ccc(C(N)=O)cc1 ZINC000008869900 221062920 /nfs/dbraw/zinc/06/29/20/221062920.db2.gz YSTZZYKLDVFMAQ-UHFFFAOYSA-N 0 0 390.345 -1.103 50 5 GABARN C[C@]1(NC(=O)CC[N+]23CCN(CC2)CC3)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000008951201 530175813 /nfs/dbraw/zinc/17/58/13/530175813.db2.gz CWESECIYRJBVDB-OCCSQVGLSA-O 0 0 396.511 -1.918 50 5 GABARN C[C@@]1(NC(=O)CC[N+]23CCN(CC2)CC3)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000008951202 204294161 /nfs/dbraw/zinc/29/41/61/204294161.db2.gz CWESECIYRJBVDB-TZMCWYRMSA-O 0 0 396.511 -1.918 50 5 GABARN C[C@]1(NC(=O)CC[N+]2(C)CCOCC2)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000012384502 221187363 /nfs/dbraw/zinc/18/73/63/221187363.db2.gz XPELZPVXBUSJKD-YPMHNXCESA-O 0 0 385.484 -1.587 50 5 GABARN C[C@@]1(NC(=O)CC[N+]2(C)CCOCC2)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000012384503 221187452 /nfs/dbraw/zinc/18/74/52/221187452.db2.gz XPELZPVXBUSJKD-DGCLKSJQSA-O 0 0 385.484 -1.587 50 5 GABARN Cc1cc2nc3c(=O)n(C)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C ZINC000013542423 570270976 /nfs/dbraw/zinc/27/09/76/570270976.db2.gz RGUVADPNZLSRIL-GUTXKFCHSA-N 0 0 390.396 -1.713 50 5 GABARN CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@H](O)[C@H](O)[C@H](O)CO ZINC000019330177 1075507569 /nfs/dbraw/zinc/50/75/69/1075507569.db2.gz VKKHDSYXTBMPII-IZRNMBISSA-N 0 0 376.366 -2.911 50 5 GABARN CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@H](O)[C@@H](O)[C@H](O)CO ZINC000019330183 207114148 /nfs/dbraw/zinc/11/41/48/207114148.db2.gz VKKHDSYXTBMPII-CITULBKGSA-N 0 0 376.366 -2.911 50 5 GABARN CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000019331677 528878981 /nfs/dbraw/zinc/87/89/81/528878981.db2.gz VKKHDSYXTBMPII-PQMMNFETSA-N 0 0 376.366 -2.911 50 5 GABARN CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@H](O)[C@H](O)[C@@H](O)CO ZINC000019331684 1075507618 /nfs/dbraw/zinc/50/76/18/1075507618.db2.gz VKKHDSYXTBMPII-SEDCLINESA-N 0 0 376.366 -2.911 50 5 GABARN CNC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019774821 1074829491 /nfs/dbraw/zinc/82/94/91/1074829491.db2.gz OOKYUOMZUGXBQV-UHFFFAOYSA-N 0 0 399.429 -1.237 50 5 GABARN Cc1cc2cc3c(=O)[nH]c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc2cc1C ZINC000096563771 1074833001 /nfs/dbraw/zinc/83/30/01/1074833001.db2.gz OZIUDDSIYBDNOB-ZNMIVQPWSA-N 0 0 375.381 -1.070 50 5 GABARN Cc1cc2cc3c(=O)[nH]c(=O)n(C[C@H](O)[C@@H](O)[C@H](O)CO)c3nc2cc1C ZINC000096563774 1074832992 /nfs/dbraw/zinc/83/29/92/1074832992.db2.gz OZIUDDSIYBDNOB-RRFJBIMHSA-N 0 0 375.381 -1.070 50 5 GABARN O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])CN([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1 ZINC000100052499 570242980 /nfs/dbraw/zinc/24/29/80/570242980.db2.gz BLZQCPAABODUPR-UHFFFAOYSA-N 0 0 384.174 -2.513 50 5 GABARN Cc1cc2cc3c(=O)[nH]c(=O)n(C[C@H](O)[C@@H](O)[C@@H](O)CO)c3nc2cc1C ZINC000230157758 1074840681 /nfs/dbraw/zinc/84/06/81/1074840681.db2.gz OZIUDDSIYBDNOB-SOUVJXGZSA-N 0 0 375.381 -1.070 50 5 GABARN Cc1cc2cc3c(=O)[nH]c(=O)n(C[C@H](O)[C@H](O)[C@@H](O)CO)c3nc2cc1C ZINC000230157770 1074840770 /nfs/dbraw/zinc/84/07/70/1074840770.db2.gz OZIUDDSIYBDNOB-KKUMJFAQSA-N 0 0 375.381 -1.070 50 5 GABARN