smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1	ZINC000013633062	558848886	/nfs/dbraw/zinc/84/88/86/558848886.db2.gz	GHSPPSGUPHZLMG-QZGUCNERSA-N	0	1	412.578	4.754	40	5		HJBBMN
CC1(C)C([N+](=O)[O-])[C@@H](c2ccccc2Cl)N[C@H](c2ccccc2Cl)[C@@H]1[N+](=O)[O-]	ZINC000036082456	569087306	/nfs/dbraw/zinc/08/73/06/569087306.db2.gz	UPLODQWJFKBBKR-BDXSIMOUSA-N	0	1	424.284	4.696	40	5		HJBBMN
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1CCCN(Cc2ccccc2Cl)C1	ZINC000030945732	568904568	/nfs/dbraw/zinc/90/45/68/568904568.db2.gz	ZKPKSWIRWVUIJN-AWEZNQCLSA-N	0	1	408.285	4.752	40	5		HJBBMN
O=[N+]([O-])c1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1	ZINC000199538909	569319348	/nfs/dbraw/zinc/31/93/48/569319348.db2.gz	JDPOXZCGSKLCGR-UHFFFAOYSA-N	0	1	405.285	4.895	40	5		HJBBMN
O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000019927360	568585684	/nfs/dbraw/zinc/58/56/84/568585684.db2.gz	VAXPGCSFPKAZMB-UHFFFAOYSA-N	0	1	409.254	4.662	40	5		HJBBMN
CCOc1cc(CNc2ccc(Br)c(Cl)c2)cc([N+](=O)[O-])c1O	ZINC000408557930	559218092	/nfs/dbraw/zinc/21/80/92/559218092.db2.gz	QQWBSTQAHHZQAH-UHFFFAOYSA-N	0	1	401.644	4.727	40	5		HJBBMN
CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409189777	559244518	/nfs/dbraw/zinc/24/45/18/559244518.db2.gz	IQAJVZRCIPRPCK-OQLLNIDSSA-N	0	1	420.830	4.593	40	5		HJBBMN
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(Cc2ccc(Cl)cc2)CC1	ZINC000009063452	569342471	/nfs/dbraw/zinc/34/24/71/569342471.db2.gz	DTKRZHFQXZUVBH-UHFFFAOYSA-N	0	1	408.285	4.752	40	5		HJBBMN
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(Cc2ccccc2Cl)CC1	ZINC000039750209	571134304	/nfs/dbraw/zinc/13/43/04/571134304.db2.gz	CHAZROVURPQQCE-UHFFFAOYSA-N	0	1	408.285	4.752	40	5		HJBBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c1O	ZINC000409214662	560696582	/nfs/dbraw/zinc/69/65/82/560696582.db2.gz	ZIMSZWMPYQGNJO-VIZOYTHASA-N	0	1	420.830	4.593	40	5		HJBBMN
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCCN(Cc2ccccc2Cl)C1	ZINC000030945729	568904582	/nfs/dbraw/zinc/90/45/82/568904582.db2.gz	ZKPKSWIRWVUIJN-CQSZACIVSA-N	0	1	408.285	4.752	40	5		HJBBMN
CCN1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1	ZINC000013633065	558848856	/nfs/dbraw/zinc/84/88/56/558848856.db2.gz	GHSPPSGUPHZLMG-OQOKOFKUSA-N	0	1	412.578	4.754	40	5		HJBBMN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1	ZINC000408630288	559222985	/nfs/dbraw/zinc/22/29/85/559222985.db2.gz	RCAHKHIWPMYOET-UHFFFAOYSA-N	0	1	412.511	4.863	40	5		HJBBMN
CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409214663	559244550	/nfs/dbraw/zinc/24/45/50/559244550.db2.gz	ZJEPGTNLAYGCPK-OVCLIPMQSA-N	0	1	420.830	4.593	40	5		HJBBMN
O=[N+]([O-])c1ccc(Sc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c([N+](=O)[O-])c1	ZINC000408528745	559214958	/nfs/dbraw/zinc/21/49/58/559214958.db2.gz	WIGKXDIZSIGNTL-UHFFFAOYSA-N	0	1	412.214	4.746	40	5		HJBBMN
Cc1cc(O)c(C2=Nc3ccccc3N[C@@H](/C=C/c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1	ZINC000227173100	559274309	/nfs/dbraw/zinc/27/43/09/559274309.db2.gz	UUTIJNYQTKEXDQ-FSNWXROXSA-N	0	1	417.421	4.580	40	5		HJBBMN
C[C@H]1CCc2c(oc3ccc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc32)C1	ZINC000008765735	571115649	/nfs/dbraw/zinc/11/56/49/571115649.db2.gz	OXSHESPNDOSYGO-NSHDSACASA-N	0	1	420.874	4.920	40	5		HJBBMN
O=S(=O)(Nc1ccnc2c3ccccc3ccc12)c1ccc(Br)cc1	ZINC000040384334	527255044	/nfs/dbraw/zinc/25/50/44/527255044.db2.gz	DSHMZBBWBAQMLB-UHFFFAOYSA-N	0	1	413.296	4.951	40	5		HJBBMN
O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000007342097	569336940	/nfs/dbraw/zinc/33/69/40/569336940.db2.gz	XOXPLNSQOJXQNU-UHFFFAOYSA-N	0	1	409.254	4.662	40	5		HJBBMN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)Sc2ccccc2O3)cc1	ZINC000005582949	560626009	/nfs/dbraw/zinc/62/60/09/560626009.db2.gz	KSGNPJZUHJLONN-UHFFFAOYSA-N	0	1	400.437	4.653	40	5		HJBBMN
O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)c1cccc([N+](=O)[O-])c1	ZINC000107965494	569353238	/nfs/dbraw/zinc/35/32/38/569353238.db2.gz	XPTPXIITMGFCDD-UHFFFAOYSA-N	0	1	409.254	4.662	40	5		HJBBMN
C[C@@H]1CCc2c(oc3ccc(NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc32)C1	ZINC000008765734	571115583	/nfs/dbraw/zinc/11/55/83/571115583.db2.gz	OXSHESPNDOSYGO-LLVKDONJSA-N	0	1	420.874	4.920	40	5		HJBBMN
O=C1/C(=C\C=C\c2ccccc2)N=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1O	ZINC000005946241	568831371	/nfs/dbraw/zinc/83/13/71/568831371.db2.gz	GKLBDKSHIXELKD-ADCWSOHQSA-N	0	1	411.417	4.691	40	5		HJBBMN
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(Cc2cccc(Cl)c2)CC1	ZINC000039748235	558686926	/nfs/dbraw/zinc/68/69/26/558686926.db2.gz	OEVBTXIOQMEUPH-UHFFFAOYSA-N	0	1	408.285	4.752	40	5		HJBBMN
O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1	ZINC000020485164	568612441	/nfs/dbraw/zinc/61/24/41/568612441.db2.gz	MMYSTOIBJUKHLU-UHFFFAOYSA-N	0	1	418.858	4.982	40	5		HJBBMN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc3c4c(oc3c(Cl)c2)CCCC4)c1	ZINC000005100832	559245290	/nfs/dbraw/zinc/24/52/90/559245290.db2.gz	HGBODIYSZFGAOG-UHFFFAOYSA-N	0	1	406.847	4.674	40	5		HJBBMN
Cc1cc(O)c(C2=Nc3ccccc3N[C@H](/C=C/c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1	ZINC000227173104	568828470	/nfs/dbraw/zinc/82/84/70/568828470.db2.gz	UUTIJNYQTKEXDQ-YXMGTMDOSA-N	0	1	417.421	4.580	40	5		HJBBMN