smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)cc1	ZINC000040400493	569501560	/nfs/dbraw/zinc/50/15/60/569501560.db2.gz	XMXQBJORQQWRGZ-OAHLLOKOSA-N	-1	3	448.439	3.103	40	5		IGBBHM
O=C([N-]N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000408660802	557426084	/nfs/dbraw/zinc/42/60/84/557426084.db2.gz	WXDGKOOFBHINNP-LIKPIUCQSA-N	-1	3	439.427	3.132	40	5		IGBBHM
COc1c([O-])ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1[N+](=O)[O-]	ZINC000016293013	568875542	/nfs/dbraw/zinc/87/55/42/568875542.db2.gz	PDLMQUGXWUKTAC-MRXNPFEDSA-N	-1	3	428.470	3.049	40	5		IGBBHM
Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccncc2)cc1	ZINC000101166818	557257368	/nfs/dbraw/zinc/25/73/68/557257368.db2.gz	IKDDKLDLWXZRND-ACRUOGEOSA-N	-1	3	430.420	3.349	40	5		IGBBHM
Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccncc2)cc1	ZINC000101166823	557257450	/nfs/dbraw/zinc/25/74/50/557257450.db2.gz	IKDDKLDLWXZRND-HBMCJLEFSA-N	-1	3	430.420	3.349	40	5		IGBBHM
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[n-]c(COc2ccccc2F)n1	ZINC000014152639	557310057	/nfs/dbraw/zinc/31/00/57/557310057.db2.gz	NNEXTNWAPTZKTF-UHFFFAOYSA-N	-1	3	433.421	3.170	40	5		IGBBHM
COc1ccc([N-]C(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c([N+](=O)[O-])c1	ZINC000017098339	569173799	/nfs/dbraw/zinc/17/37/99/569173799.db2.gz	NDPDKCPQZVTPMJ-UHFFFAOYSA-N	-1	3	433.339	3.295	40	5		IGBBHM
COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc(=O)c-4c([O-])c31)O[C@@H]1OC=C[C@H]21	ZINC000225420318	291357414	/nfs/dbraw/zinc/35/74/14/291357414.db2.gz	PWDXABLHFDFFEB-GHIWOLQHSA-N	-1	3	426.421	3.201	40	5	biogenic,in-vitro	IGBBHM
COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc([O-])c4c(=O)c31)O[C@@H]1OC=C[C@H]21	ZINC000225420318	291357416	/nfs/dbraw/zinc/35/74/16/291357416.db2.gz	PWDXABLHFDFFEB-GHIWOLQHSA-N	-1	3	426.421	3.201	40	5	biogenic,in-vitro	IGBBHM
O=C([N-]N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000408660803	557426125	/nfs/dbraw/zinc/42/61/25/557426125.db2.gz	WXDGKOOFBHINNP-UJKMTWAASA-N	-1	3	439.427	3.132	40	5		IGBBHM
O=C([N-]N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000408660801	557426025	/nfs/dbraw/zinc/42/60/25/557426025.db2.gz	WXDGKOOFBHINNP-JQBYJRRVSA-N	-1	3	439.427	3.132	40	5		IGBBHM
COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc(=O)c-4c([O-])c31)O[C@H]1OC=C[C@@H]21	ZINC000225420356	291357402	/nfs/dbraw/zinc/35/74/02/291357402.db2.gz	PWDXABLHFDFFEB-WBLQJCTDSA-N	-1	3	426.421	3.201	40	5	biogenic,in-vitro	IGBBHM
COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc([O-])c4c(=O)c31)O[C@H]1OC=C[C@@H]21	ZINC000225420356	291357405	/nfs/dbraw/zinc/35/74/05/291357405.db2.gz	PWDXABLHFDFFEB-WBLQJCTDSA-N	-1	3	426.421	3.201	40	5	biogenic,in-vitro	IGBBHM
COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc(=O)c-4c([O-])c31)O[C@H]1OC=C[C@H]21	ZINC000225420286	291357446	/nfs/dbraw/zinc/35/74/46/291357446.db2.gz	PWDXABLHFDFFEB-WBVVSNMSSA-N	-1	3	426.421	3.201	40	5	biogenic,in-vitro	IGBBHM
COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc([O-])c4c(=O)c31)O[C@H]1OC=C[C@H]21	ZINC000225420286	291357449	/nfs/dbraw/zinc/35/74/49/291357449.db2.gz	PWDXABLHFDFFEB-WBVVSNMSSA-N	-1	3	426.421	3.201	40	5	biogenic,in-vitro	IGBBHM
COc1ccc(NC(=O)CSc2n[n-]c(COc3ccccc3F)n2)c([N+](=O)[O-])c1	ZINC000014152637	557423631	/nfs/dbraw/zinc/42/36/31/557423631.db2.gz	PGGQTJFRCOBNOH-UHFFFAOYSA-N	-1	3	433.421	3.170	40	5		IGBBHM
Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccncc2)cc1	ZINC000009209885	569294356	/nfs/dbraw/zinc/29/43/56/569294356.db2.gz	IKDDKLDLWXZRND-NJYVYQBISA-N	-1	3	430.420	3.349	40	5		IGBBHM
O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1	ZINC000016490474	568914870	/nfs/dbraw/zinc/91/48/70/568914870.db2.gz	MCWWIQRVGNBCCM-UHFFFAOYSA-N	-1	3	427.438	3.413	40	5		IGBBHM
Cc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)cc1	ZINC000040400491	569501630	/nfs/dbraw/zinc/50/16/30/569501630.db2.gz	XMXQBJORQQWRGZ-HNNXBMFYSA-N	-1	3	448.439	3.103	40	5		IGBBHM
O=C([N-]N1C(=O)c2ccccc2N[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	ZINC000015277458	568754831	/nfs/dbraw/zinc/75/48/31/568754831.db2.gz	IXMDFLZMCWGCKI-IBGZPJMESA-N	-1	3	433.380	3.415	40	5		IGBBHM
Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccncc2)cc1	ZINC000013786614	556731804	/nfs/dbraw/zinc/73/18/04/556731804.db2.gz	IKDDKLDLWXZRND-HKBOAZHASA-N	-1	3	430.420	3.349	40	5		IGBBHM
O=C([N-]N1C(=O)c2ccccc2N[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	ZINC000015277460	568754827	/nfs/dbraw/zinc/75/48/27/568754827.db2.gz	IXMDFLZMCWGCKI-LJQANCHMSA-N	-1	3	433.380	3.415	40	5		IGBBHM
COc1c([O-])ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1[N+](=O)[O-]	ZINC000016293011	568875575	/nfs/dbraw/zinc/87/55/75/568875575.db2.gz	PDLMQUGXWUKTAC-INIZCTEOSA-N	-1	3	428.470	3.049	40	5		IGBBHM
COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc(=O)c-4c([O-])c31)O[C@@H]1OC=C[C@@H]21	ZINC000225420396	291357424	/nfs/dbraw/zinc/35/74/24/291357424.db2.gz	PWDXABLHFDFFEB-KDGBHJTFSA-N	-1	3	426.421	3.201	40	5	biogenic,in-vitro	IGBBHM
COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc([O-])c4c(=O)c31)O[C@@H]1OC=C[C@@H]21	ZINC000225420396	291357428	/nfs/dbraw/zinc/35/74/28/291357428.db2.gz	PWDXABLHFDFFEB-KDGBHJTFSA-N	-1	3	426.421	3.201	40	5	biogenic,in-vitro	IGBBHM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1C(=O)NC(C)C	ZINC000010009058	569299090	/nfs/dbraw/zinc/29/90/90/569299090.db2.gz	YLHMDSFQIDXVJT-UHFFFAOYSA-N	-1	3	427.866	3.196	40	5		IGBBHM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1N1CCCC1=O	ZINC000022535061	525081474	/nfs/dbraw/zinc/08/14/74/525081474.db2.gz	UDMSWPPOIWRFLK-UHFFFAOYSA-N	-1	3	425.850	3.184	40	5		IGBBHM
Cc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)cc1	ZINC000040400478	569501595	/nfs/dbraw/zinc/50/15/95/569501595.db2.gz	SVOVXGCPXLVVGJ-OAHLLOKOSA-N	-1	3	448.439	3.103	40	5		IGBBHM
COc1cc(NC(=O)CSc2n[n-]c(COc3ccccc3F)n2)ccc1[N+](=O)[O-]	ZINC000408555995	557416516	/nfs/dbraw/zinc/41/65/16/557416516.db2.gz	YNZAFDGHMQQLPG-UHFFFAOYSA-N	-1	3	433.421	3.170	40	5		IGBBHM
COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[n-]c(COc2ccccc2F)n1	ZINC000408583840	557420265	/nfs/dbraw/zinc/42/02/65/557420265.db2.gz	XJJCCMRYBWGYCI-UHFFFAOYSA-N	-1	3	433.421	3.170	40	5		IGBBHM
COc1ccc([N-]C(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000009064796	569293414	/nfs/dbraw/zinc/29/34/14/569293414.db2.gz	XEHNGJQIVOCQJP-UHFFFAOYSA-N	-1	3	445.457	3.239	40	5		IGBBHM
Cc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)cc1	ZINC000040400476	569501600	/nfs/dbraw/zinc/50/16/00/569501600.db2.gz	SVOVXGCPXLVVGJ-HNNXBMFYSA-N	-1	3	448.439	3.103	40	5		IGBBHM