smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](O)C[NH+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000182646600	532315889	/nfs/dbraw/zinc/31/58/89/532315889.db2.gz	MBHBQWZZDAUWRN-CYBMUJFWSA-N	1	1	387.889	2.255	10	5		GEBEMO
CC[N@@H+](C)[C@H]1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1	ZINC000302788566	532773429	/nfs/dbraw/zinc/77/34/29/532773429.db2.gz	XNHWFYMDCBTDOJ-JTQLQIEISA-N	1	1	381.376	2.419	10	5		GEBEMO
CC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)C1	ZINC000173056853	644349568	/nfs/dbraw/zinc/34/95/68/644349568.db2.gz	WCRPOFJIPWEQNM-SNVBAGLBSA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@H+]1CCC[C@@H](NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)C1	ZINC000173056853	644349573	/nfs/dbraw/zinc/34/95/73/644349573.db2.gz	WCRPOFJIPWEQNM-SNVBAGLBSA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1	ZINC000119856327	643575227	/nfs/dbraw/zinc/57/52/27/643575227.db2.gz	WQDDIMWCFPPURC-SNVBAGLBSA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1	ZINC000119856327	643575230	/nfs/dbraw/zinc/57/52/30/643575230.db2.gz	WQDDIMWCFPPURC-SNVBAGLBSA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])C1	ZINC000194430140	645327000	/nfs/dbraw/zinc/32/70/00/645327000.db2.gz	MZUJTCPZCHBIII-LLVKDONJSA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@H+]1CCC[C@@H](NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])C1	ZINC000194430140	645327004	/nfs/dbraw/zinc/32/70/04/645327004.db2.gz	MZUJTCPZCHBIII-LLVKDONJSA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@@H+]1CCC[C@H](NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])C1	ZINC000194430120	645327107	/nfs/dbraw/zinc/32/71/07/645327107.db2.gz	MZUJTCPZCHBIII-NSHDSACASA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@H+]1CCC[C@H](NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])C1	ZINC000194430120	645327114	/nfs/dbraw/zinc/32/71/14/645327114.db2.gz	MZUJTCPZCHBIII-NSHDSACASA-N	1	1	392.275	2.120	10	5		GEBEMO
C[C@H](O)C[N@@H+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])C[C@H]1C	ZINC000248430656	645525347	/nfs/dbraw/zinc/52/53/47/645525347.db2.gz	BDIUMLASSJDJBL-NEPJUHHUSA-N	1	1	387.889	2.254	10	5		GEBEMO
C[C@H](O)C[N@H+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])C[C@H]1C	ZINC000248430656	645525351	/nfs/dbraw/zinc/52/53/51/645525351.db2.gz	BDIUMLASSJDJBL-NEPJUHHUSA-N	1	1	387.889	2.254	10	5		GEBEMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])C[C@H]1C	ZINC000183353067	532324291	/nfs/dbraw/zinc/32/42/91/532324291.db2.gz	BDIUMLASSJDJBL-VXGBXAGGSA-N	1	1	387.889	2.254	10	5		GEBEMO
C[C@@H](O)C[N@H+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])C[C@H]1C	ZINC000183353067	532324293	/nfs/dbraw/zinc/32/42/93/532324293.db2.gz	BDIUMLASSJDJBL-VXGBXAGGSA-N	1	1	387.889	2.254	10	5		GEBEMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1C	ZINC000183353086	532324262	/nfs/dbraw/zinc/32/42/62/532324262.db2.gz	BDIUMLASSJDJBL-NWDGAFQWSA-N	1	1	387.889	2.254	10	5		GEBEMO
C[C@@H](O)C[N@H+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1C	ZINC000183353086	532324263	/nfs/dbraw/zinc/32/42/63/532324263.db2.gz	BDIUMLASSJDJBL-NWDGAFQWSA-N	1	1	387.889	2.254	10	5		GEBEMO
CC[C@H](O)C[NH+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000182646581	532316181	/nfs/dbraw/zinc/31/61/81/532316181.db2.gz	MBHBQWZZDAUWRN-ZDUSSCGKSA-N	1	1	387.889	2.255	10	5		GEBEMO
CCOC[C@H](O)C[N@@H+](CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C	ZINC000036147327	570549593	/nfs/dbraw/zinc/54/95/93/570549593.db2.gz	HGANXELBRJDORB-MRXNPFEDSA-N	1	1	378.429	2.295	10	5		GEBEMO
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CC[N@@H+]2CCC[C@@H]2C1	ZINC000024659664	642419117	/nfs/dbraw/zinc/41/91/17/642419117.db2.gz	FSPCRILUFSEOTK-SNVBAGLBSA-N	1	1	379.360	2.173	10	5		GEBEMO
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CC[N@H+]2CCC[C@@H]2C1	ZINC000024659664	642419123	/nfs/dbraw/zinc/41/91/23/642419123.db2.gz	FSPCRILUFSEOTK-SNVBAGLBSA-N	1	1	379.360	2.173	10	5		GEBEMO
CC[N@@H+]1CCO[C@H](CNc2ccc(I)cc2[N+](=O)[O-])C1	ZINC000134480777	532257267	/nfs/dbraw/zinc/25/72/67/532257267.db2.gz	GLSBRGDOQYCZAN-LLVKDONJSA-N	1	1	391.209	2.332	10	5		GEBEMO
CC[N@H+]1CCO[C@H](CNc2ccc(I)cc2[N+](=O)[O-])C1	ZINC000134480777	532257270	/nfs/dbraw/zinc/25/72/70/532257270.db2.gz	GLSBRGDOQYCZAN-LLVKDONJSA-N	1	1	391.209	2.332	10	5		GEBEMO
C[C@H](O)C[N@@H+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1C	ZINC000248430659	645526052	/nfs/dbraw/zinc/52/60/52/645526052.db2.gz	BDIUMLASSJDJBL-RYUDHWBXSA-N	1	1	387.889	2.254	10	5		GEBEMO
C[C@H](O)C[N@H+]1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]1C	ZINC000248430659	645526055	/nfs/dbraw/zinc/52/60/55/645526055.db2.gz	BDIUMLASSJDJBL-RYUDHWBXSA-N	1	1	387.889	2.254	10	5		GEBEMO
CC[N@@H+]1CCC[C@H](NS(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1	ZINC000119856159	643575279	/nfs/dbraw/zinc/57/52/79/643575279.db2.gz	WQDDIMWCFPPURC-JTQLQIEISA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@H+]1CCC[C@H](NS(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1	ZINC000119856159	643575283	/nfs/dbraw/zinc/57/52/83/643575283.db2.gz	WQDDIMWCFPPURC-JTQLQIEISA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@@H+]1CCO[C@@H](CNc2ccc(I)cc2[N+](=O)[O-])C1	ZINC000134480805	532257509	/nfs/dbraw/zinc/25/75/09/532257509.db2.gz	GLSBRGDOQYCZAN-NSHDSACASA-N	1	1	391.209	2.332	10	5		GEBEMO
CC[N@H+]1CCO[C@@H](CNc2ccc(I)cc2[N+](=O)[O-])C1	ZINC000134480805	532257513	/nfs/dbraw/zinc/25/75/13/532257513.db2.gz	GLSBRGDOQYCZAN-NSHDSACASA-N	1	1	391.209	2.332	10	5		GEBEMO
CC[N@@H+](C)[C@@H]1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1	ZINC000302788568	532773989	/nfs/dbraw/zinc/77/39/89/532773989.db2.gz	XNHWFYMDCBTDOJ-SNVBAGLBSA-N	1	1	381.376	2.419	10	5		GEBEMO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)c(C(F)(F)F)c1	ZINC000246301840	532537013	/nfs/dbraw/zinc/53/70/13/532537013.db2.gz	ANHYONNEEYYMHP-NSHDSACASA-N	1	1	379.360	2.082	10	5		GEBEMO
CC[N@@H+]1CCC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1	ZINC000193820057	645302129	/nfs/dbraw/zinc/30/21/29/645302129.db2.gz	KMSJVCPPRULRGX-JTQLQIEISA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@H+]1CCC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1	ZINC000193820057	645302135	/nfs/dbraw/zinc/30/21/35/645302135.db2.gz	KMSJVCPPRULRGX-JTQLQIEISA-N	1	1	392.275	2.120	10	5		GEBEMO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)c(C(F)(F)F)c1	ZINC000179034529	644449394	/nfs/dbraw/zinc/44/93/94/644449394.db2.gz	ANHYONNEEYYMHP-LLVKDONJSA-N	1	1	379.360	2.082	10	5		GEBEMO
CC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1	ZINC000193820073	645302347	/nfs/dbraw/zinc/30/23/47/645302347.db2.gz	KMSJVCPPRULRGX-SNVBAGLBSA-N	1	1	392.275	2.120	10	5		GEBEMO
CC[N@H+]1CCC[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1	ZINC000193820073	645302350	/nfs/dbraw/zinc/30/23/50/645302350.db2.gz	KMSJVCPPRULRGX-SNVBAGLBSA-N	1	1	392.275	2.120	10	5		GEBEMO
CCOC[C@@H](O)C[N@@H+](CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C	ZINC000036147330	570549598	/nfs/dbraw/zinc/54/95/98/570549598.db2.gz	HGANXELBRJDORB-INIZCTEOSA-N	1	1	378.429	2.295	10	5		GEBEMO
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CC[N@@H+]2CCC[C@H]2C1	ZINC000248748479	645536513	/nfs/dbraw/zinc/53/65/13/645536513.db2.gz	FSPCRILUFSEOTK-JTQLQIEISA-N	1	1	379.360	2.173	10	5		GEBEMO
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CC[N@H+]2CCC[C@H]2C1	ZINC000248748479	645536517	/nfs/dbraw/zinc/53/65/17/645536517.db2.gz	FSPCRILUFSEOTK-JTQLQIEISA-N	1	1	379.360	2.173	10	5		GEBEMO