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(NCCC1CCN(C[C@H]2COc3ccccc3O2)CC1)c1ccccc1[N+](=O)[O-]	ZINC000013813586	563009132	/nfs/dbraw/zinc/00/91/32/563009132.db2.gz	XTQFNJSMJJDQSD-SFHVURJKSA-N	0	3	425.485	3.267	1	5		IGBFHN
CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918009	563111698	/nfs/dbraw/zinc/11/16/98/563111698.db2.gz	HAHJMDJDZPFDRI-OAQYLSRUSA-N	0	3	431.443	3.263	1	5		IGBFHN
Cn1c2ccccc2c2c3c(c4c5ccccc5n(C[C@H](O)C[NH+](C)C)c4c21)C(=O)[N-]C3=O	ZINC000014944038	563015245	/nfs/dbraw/zinc/01/52/45/563015245.db2.gz	QSOFUTFSQFZCHZ-CQSZACIVSA-N	0	3	440.503	3.246	1	5		IGBFHN
COc1ccc2c(CN3CCC(NS(C)(=O)=O)CC3)cc3cc4c(cc3c2c1)OCO4	ZINC000043061909	563117630	/nfs/dbraw/zinc/11/76/30/563117630.db2.gz	QEHUDIVPFRFWSS-UHFFFAOYSA-N	0	3	442.537	3.244	1	5		IGBFHN
Cn1ccc2ccc3c4[nH]c5c(cccc5CCC[NH2+]CCO)c4c4c(c3c21)C(=O)[N-]C4=O	ZINC000013535153	562992347	/nfs/dbraw/zinc/99/23/47/562992347.db2.gz	ZHBAGBACXDDSPH-UHFFFAOYSA-N	0	3	440.503	3.364	1	5		IGBFHN
COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4ccncc4)CC3)c(N)cc1c2=O	ZINC000040951223	563114024	/nfs/dbraw/zinc/11/40/24/563114024.db2.gz	NOZGQOKLEYZQTC-UHFFFAOYSA-N	0	3	445.523	3.013	1	5		IGBFHN
CN1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccccc1)C2	ZINC000029205089	563076443	/nfs/dbraw/zinc/07/64/43/563076443.db2.gz	XFDVAPZJHKZTNE-CLAROIROSA-N	0	3	438.480	3.389	1	5		IGBFHN
CCN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000035034032	563089009	/nfs/dbraw/zinc/08/90/09/563089009.db2.gz	AXARBWDOJNOEBI-HSZRJFAPSA-N	0	3	427.501	3.428	1	5		IGBFHN
O=C(NCCC1CCN(C[C@@H]2COc3ccccc3O2)CC1)c1ccccc1[N+](=O)[O-]	ZINC000013813583	563009022	/nfs/dbraw/zinc/00/90/22/563009022.db2.gz	XTQFNJSMJJDQSD-GOSISDBHSA-N	0	3	425.485	3.267	1	5		IGBFHN
O=C(Cc1ccccc1[N+](=O)[O-])NCCC1CCN(C[C@@H]2COc3ccccc3O2)CC1	ZINC000013813608	563009145	/nfs/dbraw/zinc/00/91/45/563009145.db2.gz	GPSUKPDJVAFHNV-HXUWFJFHSA-N	0	3	439.512	3.196	1	5		IGBFHN
COc1ccccc1N1CCN(CCCCNc2ccc([N+](=O)[O-])c3nonc32)CC1	ZINC000028763948	563063849	/nfs/dbraw/zinc/06/38/49/563063849.db2.gz	USNVCTFRQVWFTO-UHFFFAOYSA-N	0	3	426.477	3.154	1	5		IGBFHN
COc1cc2c3cnc4cc5c(cc4c3n(CCNC3CC3)c(=O)c2cc1OC)OCO5	ZINC000043064981	563117832	/nfs/dbraw/zinc/11/78/32/563117832.db2.gz	YDGCIOJGKCUDER-UHFFFAOYSA-N	0	3	433.464	3.201	1	5		IGBFHN
CN(C)CCN1C(=O)c2c3c4cnccc4[nH]c3c3[nH]c4cc5c(cc4c3c2C1=O)OCO5	ZINC000040424776	563103070	/nfs/dbraw/zinc/10/30/70/563103070.db2.gz	OXJCYQHHZFUZIS-UHFFFAOYSA-N	0	3	441.447	3.237	1	5		IGBFHN
CN1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccccc1)C2	ZINC000036177048	563091625	/nfs/dbraw/zinc/09/16/25/563091625.db2.gz	XFDVAPZJHKZTNE-MLNNCEHLSA-N	0	3	438.480	3.389	1	5		IGBFHN
CN(C)CCCNc1ccc2nnn3c2c1c(=O)c1cc(OC(=O)c2ccccc2)ccc13	ZINC000005582500	562944297	/nfs/dbraw/zinc/94/42/97/562944297.db2.gz	RXAWNUPZPIHOOX-UHFFFAOYSA-N	0	3	441.491	3.417	1	5		IGBFHN
CCCC[NH+]1CCC(CNC(=O)c2cc(Br)c([N+](=O)[O-])c3[n-]cnc32)CC1	ZINC000013491758	562990515	/nfs/dbraw/zinc/99/05/15/562990515.db2.gz	UMAWCBMYNRCHPP-UHFFFAOYSA-N	0	3	438.326	3.476	1	5		IGBFHN
Cn1c2ccccc2c2c3c(c4c5ccccc5n(C[C@@H](O)C[NH+](C)C)c4c21)C(=O)[N-]C3=O	ZINC000014944039	563015199	/nfs/dbraw/zinc/01/51/99/563015199.db2.gz	QSOFUTFSQFZCHZ-AWEZNQCLSA-N	0	3	440.503	3.246	1	5		IGBFHN
O=C(Cc1ccccc1[N+](=O)[O-])NCCC1CCN(C[C@H]2COc3ccccc3O2)CC1	ZINC000013813612	563009100	/nfs/dbraw/zinc/00/91/00/563009100.db2.gz	GPSUKPDJVAFHNV-FQEVSTJZSA-N	0	3	439.512	3.196	1	5		IGBFHN
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2cc3ccccc3cc21)C(C)C	ZINC000064696400	563156686	/nfs/dbraw/zinc/15/66/86/563156686.db2.gz	GKXFEKMSFDSYFC-QQMNAOGKSA-N	0	3	448.567	3.185	1	5		IGBFHN
CCCN(Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918120	563111795	/nfs/dbraw/zinc/11/17/95/563111795.db2.gz	CHQNQAYCCIARGE-NRFANRHFSA-N	0	3	431.443	3.265	1	5		IGBFHN
CCN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000035034030	563089012	/nfs/dbraw/zinc/08/90/12/563089012.db2.gz	AXARBWDOJNOEBI-QHCPKHFHSA-N	0	3	427.501	3.428	1	5		IGBFHN
CCN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000035033983	563088874	/nfs/dbraw/zinc/08/88/74/563088874.db2.gz	UXECJXRCZCXYTC-QHCPKHFHSA-N	0	3	427.501	3.428	1	5		IGBFHN
CCCN(Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918119	563111763	/nfs/dbraw/zinc/11/17/63/563111763.db2.gz	CHQNQAYCCIARGE-OAQYLSRUSA-N	0	3	431.443	3.265	1	5		IGBFHN
CC[NH+](CC)CCn1c2cc(N3CCSCC3)c(N)cc2c([O-])c2c(=O)cc(O)cc1-2	ZINC000026251842	563030028	/nfs/dbraw/zinc/03/00/28/563030028.db2.gz	ANRHBCCEYKLSOD-UHFFFAOYSA-N	0	3	442.585	3.043	1	5		IGBFHN
CC[NH+](CC)CCn1c2cc(N3CCSCC3)c(N)cc2c(=O)c2c(O)cc([O-])cc21	ZINC000026251842	563030030	/nfs/dbraw/zinc/03/00/30/563030030.db2.gz	ANRHBCCEYKLSOD-UHFFFAOYSA-N	0	3	442.585	3.043	1	5		IGBFHN
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2c(C)ncc2[N+](=O)[O-])CC1	ZINC000027978455	563048490	/nfs/dbraw/zinc/04/84/90/563048490.db2.gz	WUIYBUYZNDCVHR-UHFFFAOYSA-N	0	3	429.521	3.024	1	5		IGBFHN
CCN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000035033985	563088911	/nfs/dbraw/zinc/08/89/11/563088911.db2.gz	UXECJXRCZCXYTC-HSZRJFAPSA-N	0	3	427.501	3.428	1	5		IGBFHN
CN(C)CCOc1cccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1	ZINC000045285406	563128172	/nfs/dbraw/zinc/12/81/72/563128172.db2.gz	PVHJPVLRABOLGN-NRFANRHFSA-N	0	3	438.484	3.377	1	5		IGBFHN
CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918010	563111646	/nfs/dbraw/zinc/11/16/46/563111646.db2.gz	HAHJMDJDZPFDRI-NRFANRHFSA-N	0	3	431.443	3.263	1	5		IGBFHN