smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12	ZINC000012503291	717106486	/nfs/dbraw/zinc/10/64/86/717106486.db2.gz	LERNTVKEWCAPOY-KYQOMENCSA-N	1	0	392.522	2.346	40	5	fda	GEBBRO
C[NH+]1CCN(c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000194572744	136202518	/nfs/dbraw/zinc/20/25/18/136202518.db2.gz	TVQQOZLKEGMTCF-UHFFFAOYSA-N	1	0	390.465	2.289	40	5		GEBBRO
C[NH+](C)CCCn1ccc2nc3ccn(-c4ccccn4)c(=O)c3cc2c1=O	ZINC000038829037	205038241	/nfs/dbraw/zinc/03/82/41/205038241.db2.gz	MYESQEDRNHWNAH-UHFFFAOYSA-N	1	0	375.432	2.047	40	5		GEBBRO
COc1c2c(cc3c1[C@]1(O)Cc4ccc5c(c4C[N+]1(C)CC3)OCO5)OCO2	ZINC000004990854	204100912	/nfs/dbraw/zinc/10/09/12/204100912.db2.gz	TYQVMICZZBRXSM-ZMFCMNQTSA-N	1	0	384.408	2.057	40	5		GEBBRO
CC[NH+](CC)CCN(CC(=O)N1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000006397490	204177251	/nfs/dbraw/zinc/17/72/51/204177251.db2.gz	AMEUOZKUIOSQGY-UHFFFAOYSA-N	1	0	390.484	2.391	40	5		GEBBRO
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000013900863	204517297	/nfs/dbraw/zinc/51/72/97/204517297.db2.gz	LERNTVKEWCAPOY-FPISHFTHSA-N	1	0	392.522	2.346	40	5	in-man	GEBBRO
C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000408536268	529777045	/nfs/dbraw/zinc/77/70/45/529777045.db2.gz	VQDAIDWFDGDIEK-UHFFFAOYSA-N	1	0	396.407	2.181	40	5		GEBBRO
CC(=O)O[C@H]1C[C@H]2CC[N+]3(C)Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1OC(C)=O)OCO5	ZINC000005383308	204129288	/nfs/dbraw/zinc/12/92/88/204129288.db2.gz	IMBDORDSYLEEOF-QWSADDHSSA-N	1	0	388.440	2.115	40	5		GEBBRO
CC[NH+](CC)CCCN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575423116	570308948	/nfs/dbraw/zinc/30/89/48/570308948.db2.gz	YGAMGGYOIOCBKG-GOSISDBHSA-N	1	0	383.514	2.316	40	5		GEBBRO
O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@@]56c7cc([N+](=O)[O-])ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	ZINC000169310475	570478692	/nfs/dbraw/zinc/47/86/92/570478692.db2.gz	PUIXISQSCVEHKU-XVEMZMANSA-N	1	0	379.416	2.001	40	5		GEBBRO
Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-]	ZINC000113941846	136192122	/nfs/dbraw/zinc/19/21/22/136192122.db2.gz	DNXVTEFKSGAZAH-UHFFFAOYSA-N	1	0	390.465	2.456	40	5		GEBBRO
C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000006288055	570360895	/nfs/dbraw/zinc/36/08/95/570360895.db2.gz	HOEISPCVEDTBOJ-UHFFFAOYSA-N	1	0	399.476	2.473	40	5		GEBBRO
C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000145199092	570431760	/nfs/dbraw/zinc/43/17/60/570431760.db2.gz	LERNTVKEWCAPOY-VOGVJGKGSA-N	1	0	392.522	2.346	40	5	in-vitro	GEBBRO
O=C1C[C@H]2OCC=C3C[N@@H+]4CC[C@@]56c7cc([N+](=O)[O-])ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	ZINC000169310478	570478788	/nfs/dbraw/zinc/47/87/88/570478788.db2.gz	PUIXISQSCVEHKU-KGSDWGHESA-N	1	0	379.416	2.001	40	5		GEBBRO
CC(=O)O[C@H]1C[C@@H]2CC[N+]3(C)Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1OC(C)=O)OCO5	ZINC000005383307	570436790	/nfs/dbraw/zinc/43/67/90/570436790.db2.gz	IMBDORDSYLEEOF-LSQDGETGSA-N	1	0	388.440	2.115	40	5		GEBBRO
C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000408528325	529777101	/nfs/dbraw/zinc/77/71/01/529777101.db2.gz	FTNHXHONRFEAGV-UHFFFAOYSA-N	1	0	396.407	2.181	40	5		GEBBRO
COc1ccc(Nc2cc(C3CC3)nc(NCCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000329038614	206243227	/nfs/dbraw/zinc/24/32/27/206243227.db2.gz	RTFDJTLPBADMIQ-UHFFFAOYSA-N	1	0	386.456	2.222	40	5		GEBBRO
Cc1c(Nc2cc(C(F)(F)F)nc(NCC[NH+](C)C)n2)cccc1[N+](=O)[O-]	ZINC000329055344	206242215	/nfs/dbraw/zinc/24/22/15/206242215.db2.gz	VMYXGWFBRFKNSC-UHFFFAOYSA-N	1	0	384.362	2.273	40	5		GEBBRO
COc1cccc(C[N@@H+]2CC[C@]3(C2)COCc2cnc(N(C)C)nc23)c1[N+](=O)[O-]	ZINC000248103494	209030165	/nfs/dbraw/zinc/03/01/65/209030165.db2.gz	IBSOXYUQWAHTSG-FQEVSTJZSA-N	1	0	399.451	2.133	40	5		GEBBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1	ZINC000001703697	206390593	/nfs/dbraw/zinc/39/05/93/206390593.db2.gz	HQROZZWFLDQSEU-UHFFFAOYSA-N	1	0	398.423	2.238	40	5		GEBBRO
C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1	ZINC000408628037	529777663	/nfs/dbraw/zinc/77/76/63/529777663.db2.gz	PTPWKZZNVFRQAM-UHFFFAOYSA-N	1	0	399.476	2.473	40	5		GEBBRO
C[NH+](C)CCCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)n1	ZINC000328995983	206239561	/nfs/dbraw/zinc/23/95/61/206239561.db2.gz	JJRITJXNBYZKRF-UHFFFAOYSA-N	1	0	398.389	2.223	40	5		GEBBRO
C[NH+](C)CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccncc2)n1	ZINC000329013102	206241078	/nfs/dbraw/zinc/24/10/78/206241078.db2.gz	MOSDAUJIOMHQFR-UHFFFAOYSA-N	1	0	397.414	2.147	40	5		GEBBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCOc2ccccc2[N+](=O)[O-])c1	ZINC000017040032	527780059	/nfs/dbraw/zinc/78/00/59/527780059.db2.gz	XVYDEIKHGOSGFH-UHFFFAOYSA-N	1	0	398.423	2.238	40	5		GEBBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCOc2cccc([N+](=O)[O-])c2)c1	ZINC000001703070	206389622	/nfs/dbraw/zinc/38/96/22/206389622.db2.gz	TURAAOATRLNIOG-UHFFFAOYSA-N	1	0	398.423	2.238	40	5		GEBBRO
COc1c2c(cc3c1[C@@]1(O)Cc4ccc5c(c4C[N+]1(C)CC3)OCO5)OCO2	ZINC000004990856	570422010	/nfs/dbraw/zinc/42/20/10/570422010.db2.gz	TYQVMICZZBRXSM-HMTLIYDFSA-N	1	0	384.408	2.057	40	5		GEBBRO
C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1	ZINC000113939185	136192200	/nfs/dbraw/zinc/19/22/00/136192200.db2.gz	WGSNUYWVIGOHQA-UHFFFAOYSA-N	1	0	376.438	2.147	40	5		GEBBRO
C[NH+](C)CCCn1ccc2nc3ccn(-c4ccncc4)c(=O)c3cc2c1=O	ZINC000038829039	570584179	/nfs/dbraw/zinc/58/41/79/570584179.db2.gz	TXFVFDBRWKMZSA-UHFFFAOYSA-N	1	0	375.432	2.047	40	5		GEBBRO
CC(=O)O[C@H]1C[C@H]2CC[N+]3(C)Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OC(C)=O)OCO5	ZINC000004074004	570615371	/nfs/dbraw/zinc/61/53/71/570615371.db2.gz	IMBDORDSYLEEOF-ZHTJUJLDSA-N	1	0	388.440	2.115	40	5		GEBBRO
Cc1c(Nc2cc(-c3ccncc3)nc(NCC[NH+](C)C)n2)cccc1[N+](=O)[O-]	ZINC000329040813	209157211	/nfs/dbraw/zinc/15/72/11/209157211.db2.gz	SGBSNVUEPWVYCP-UHFFFAOYSA-N	1	0	393.451	2.316	40	5		GEBBRO
C[NH+](C)CCNc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(-c2ccccn2)n1	ZINC000329014893	209155468	/nfs/dbraw/zinc/15/54/68/209155468.db2.gz	MZKWFNRFUZJWDU-UHFFFAOYSA-N	1	0	397.414	2.147	40	5		GEBBRO
C[NH+](C)CCCn1ncc(Sc2cc([N+](=O)[O-])ccc2N)c(Cl)c1=O	ZINC000005549523	570630406	/nfs/dbraw/zinc/63/04/06/570630406.db2.gz	XVFTUQSKHXSZAN-UHFFFAOYSA-N	1	0	383.861	2.490	40	5		GEBBRO
C[NH+](C)CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)n1	ZINC000329071358	209162011	/nfs/dbraw/zinc/16/20/11/209162011.db2.gz	ZOZSVJSTLDUAQE-UHFFFAOYSA-N	1	0	392.463	2.481	40	5		GEBBRO
C[NH+](C)CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(C(F)(F)F)n1	ZINC000329063923	209159888	/nfs/dbraw/zinc/15/98/88/209159888.db2.gz	XGMUUEPXNJLQNR-UHFFFAOYSA-N	1	0	388.325	2.104	40	5		GEBBRO
C[NH+](C)CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccn2)n1	ZINC000328970333	209154372	/nfs/dbraw/zinc/15/43/72/209154372.db2.gz	DJAOPSDCDLMMDG-UHFFFAOYSA-N	1	0	397.414	2.147	40	5		GEBBRO
COc1cccc(C[N@@H+]2CC[C@@]3(C2)COCc2cnc(N(C)C)nc23)c1[N+](=O)[O-]	ZINC000248103497	570440557	/nfs/dbraw/zinc/44/05/57/570440557.db2.gz	IBSOXYUQWAHTSG-HXUWFJFHSA-N	1	0	399.451	2.133	40	5		GEBBRO
C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1ccn(COc3ccccc3[N+](=O)[O-])n1)C2	ZINC000002800432	209386814	/nfs/dbraw/zinc/38/68/14/209386814.db2.gz	AGVMEDSAXATKMF-GOOCMWNKSA-N	1	0	385.424	2.183	40	5		GEBBRO
C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000113939252	136192088	/nfs/dbraw/zinc/19/20/88/136192088.db2.gz	NACSRGRYLKEBCY-UHFFFAOYSA-N	1	0	376.438	2.147	40	5		GEBBRO
C[NH+](C)CCCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(C(F)(F)F)n1	ZINC000328986395	212091898	/nfs/dbraw/zinc/09/18/98/212091898.db2.gz	HYENDBAEUPJERO-UHFFFAOYSA-N	1	0	398.389	2.223	40	5		GEBBRO
CC[NH+](CC)CCCN(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1	ZINC000575423118	570308891	/nfs/dbraw/zinc/30/88/91/570308891.db2.gz	YGAMGGYOIOCBKG-SFHVURJKSA-N	1	0	383.514	2.316	40	5		GEBBRO
C[NH+](C)CCNc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(-c2cccnc2)n1	ZINC000329050100	212094910	/nfs/dbraw/zinc/09/49/10/212094910.db2.gz	UTAWMFIYACTILH-UHFFFAOYSA-N	1	0	397.414	2.147	40	5		GEBBRO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000113942558	136192203	/nfs/dbraw/zinc/19/22/03/136192203.db2.gz	YBSTUOWNGVRUHL-UHFFFAOYSA-N	1	0	390.465	2.456	40	5		GEBBRO
O=C1CCOC[C@]2(C[N@@H+](Cc3ccccc3)C[C@H]2c2cccc([N+](=O)[O-])c2)N1	ZINC000057774627	212132729	/nfs/dbraw/zinc/13/27/29/212132729.db2.gz	JVMISKOEQYWPEK-FPOVZHCZSA-N	1	0	381.432	2.470	40	5		GEBBRO
C[NH+](C)CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2cccnc2)n1	ZINC000328980858	212092853	/nfs/dbraw/zinc/09/28/53/212092853.db2.gz	GQKDOKUOAVLOBW-UHFFFAOYSA-N	1	0	397.414	2.147	40	5		GEBBRO
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000408570839	534187369	/nfs/dbraw/zinc/18/73/69/534187369.db2.gz	ZDKYDKPMHRGCEJ-UHFFFAOYSA-N	1	0	398.419	2.386	40	5		GEBBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1	ZINC000001710093	212254802	/nfs/dbraw/zinc/25/48/02/212254802.db2.gz	GQTPVBWPIUXQDS-UHFFFAOYSA-N	1	0	398.423	2.238	40	5		GEBBRO