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]1C[N@H+]2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3ccccc3[nH]c21	ZINC000004098011	560195204	/nfs/dbraw/zinc/19/52/04/560195204.db2.gz	BZIKDLPHKDIUHH-PCYHDRSOSA-N	2	1	475.633	5.113	10	0	in-vitro	JKAEMP
COc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccc4ccccc4c3)CC[C@H]2[NH+](C)C)c(OC)c1	ZINC000015070515	555870188	/nfs/dbraw/zinc/87/01/88/555870188.db2.gz	PYYKUHJLZDQMDT-RPLLCQBOSA-N	2	1	475.633	5.028	10	0		JKAEMP
COc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccc4ccccc4c3)CC[C@H]2[NH+](C)C)c(OC)c1	ZINC000015070515	555870190	/nfs/dbraw/zinc/87/01/90/555870190.db2.gz	PYYKUHJLZDQMDT-RPLLCQBOSA-N	2	1	475.633	5.028	10	0		JKAEMP
C[NH2+]CCc1c2ccccc2[nH]c1[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CC[N@H+]3C	ZINC000004097888	560195153	/nfs/dbraw/zinc/19/51/53/560195153.db2.gz	PHMBUGRSZKDHNS-QGEDZZHQSA-N	2	1	480.700	6.031	10	0	in-vitro	JKAEMP
C[C@@H]1CC[C@@H](c2ccoc2)[NH+]2C[C@@]3(C[C@@]4(CS3)CC[C@H]3[C@H](C)CC[C@@H](c5ccoc5)[N@H+]3C4)CC[C@@H]12	ZINC000004098477	562932338	/nfs/dbraw/zinc/93/23/38/562932338.db2.gz	WBMOHCBEBDKSBI-JYZUVFRYSA-N	2	1	494.745	7.306	10	0	in-vitro	JKAEMP
C[C@@H]1CC[C@@H](c2ccoc2)[NH+]2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@@H](c5ccoc5)[N@@H+]3C4)CC[C@@H]12	ZINC000004098477	562932341	/nfs/dbraw/zinc/93/23/41/562932341.db2.gz	WBMOHCBEBDKSBI-JYZUVFRYSA-N	2	1	494.745	7.306	10	0	in-vitro	JKAEMP
C[C@@H]1CC[C@@H](c2ccoc2)[NH+]2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@@H](c5ccoc5)[N@H+]3C4)CC[C@@H]12	ZINC000004098477	562932343	/nfs/dbraw/zinc/93/23/43/562932343.db2.gz	WBMOHCBEBDKSBI-JYZUVFRYSA-N	2	1	494.745	7.306	10	0	in-vitro	JKAEMP
CN1CC[NH+](C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c3nc[nH+]c4N)CC2)CC1	ZINC000022795012	563017193	/nfs/dbraw/zinc/01/71/93/563017193.db2.gz	FDVSOQRNTAPCHB-UHFFFAOYSA-N	2	1	482.632	5.204	10	0	in-vitro	JKAEMP
Clc1cccc([C@H](Nc2cc[nH+]c3cc(Cl)ccc23)c2ccc(C[NH+]3CCCC3)cc2)c1	ZINC000040956282	563160846	/nfs/dbraw/zinc/16/08/46/563160846.db2.gz	UBHRCFWJZMCKSC-HHHXNRCGSA-N	2	1	462.424	7.339	10	0	in-vivo	JKAEMP
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H]([NH3+])c1ccc(OCc2ccccc2)cc1	ZINC000077273044	569705363	/nfs/dbraw/zinc/70/53/63/569705363.db2.gz	KVFFIPPYDYAULM-BXGNMYTQSA-N	2	1	473.665	5.547	10	0	in-vitro	JKAEMP
COc1cccc(C[C@@H](C2CC[NH+](Cc3cnn(-c4ccccc4)c3)CC2)[N@@H+](C)Cc2ccncc2)c1	ZINC000011790147	555825637	/nfs/dbraw/zinc/82/56/37/555825637.db2.gz	QDEYCUDENKAVDF-HKBQPEDESA-N	2	1	495.671	5.231	10	0		JKAEMP
C[NH2+]CCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1	ZINC000020876389	195236154	/nfs/dbraw/zinc/23/61/54/195236154.db2.gz	DRMJLUWTACJSKN-UHFFFAOYSA-N	2	1	462.215	5.043	10	0		JKAEMP
C[N@@H+](Cc1ccc(OC[C@H]2CCCN(C(=O)C3CC[NH+](C)CC3)C2)cc1)Cc1cccc2ccccc21	ZINC000014993739	523272517	/nfs/dbraw/zinc/27/25/17/523272517.db2.gz	UJVSRSNTIPAUEX-SANMLTNESA-N	2	1	499.699	5.431	10	0		JKAEMP
COc1cccc(C[C@H](C2CC[NH+](Cc3cnn(-c4ccccc4)c3)CC2)[N@@H+](C)Cc2ccncc2)c1	ZINC000011790148	555825671	/nfs/dbraw/zinc/82/56/71/555825671.db2.gz	QDEYCUDENKAVDF-WJOKGBTCSA-N	2	1	495.671	5.231	10	0		JKAEMP
COc1cccc(-c2nc3cc(Cl)ccc3cc2C[NH2+]C[C@@H]2CCC[N@H+]3CCCC[C@H]23)c1OC	ZINC000064609605	569622958	/nfs/dbraw/zinc/62/29/58/569622958.db2.gz	RHENZTAMNRYXLL-NBGIEHNGSA-N	2	1	480.052	5.927	10	0		JKAEMP
COc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1	ZINC000020876355	195236106	/nfs/dbraw/zinc/23/61/06/195236106.db2.gz	TVTJDIIEUMVRBV-UHFFFAOYSA-N	2	1	476.242	5.385	10	0		JKAEMP
C[N@@H+](Cc1ccc(OC[C@@H]2CCCN(C(=O)C3CC[NH+](C)CC3)C2)cc1)Cc1cccc2ccccc21	ZINC000014993737	523271611	/nfs/dbraw/zinc/27/16/11/523271611.db2.gz	UJVSRSNTIPAUEX-AREMUKBSSA-N	2	1	499.699	5.431	10	0		JKAEMP
CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@H]4C(=[NH+]3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@H+]5C)C[C@H](C)C[C@H]21	ZINC000056871308	560083169	/nfs/dbraw/zinc/08/31/69/560083169.db2.gz	ZGALAVFQYJOLRQ-XLMCSZFMSA-N	2	1	467.742	5.656	10	0	biogenic,in-vitro	JKAEMP
CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@H]4C(=[NH+]3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@@H+]5C)C[C@H](C)C[C@H]21	ZINC000056871308	560083171	/nfs/dbraw/zinc/08/31/71/560083171.db2.gz	ZGALAVFQYJOLRQ-XLMCSZFMSA-N	2	1	467.742	5.656	10	0	biogenic,in-vitro	JKAEMP
CC1=C[C@H]2[C@@H]([C@@H](c3[nH]c4ccccc4c3CC[NH+](C)C)[C@]34CC[N@@H+](C)[C@]23Nc2ccccc24)C(C)(C)C1	ZINC000004097861	560194965	/nfs/dbraw/zinc/19/49/65/560194965.db2.gz	RTHNIWHULJBNTJ-BXFVMDGOSA-N	2	1	494.727	6.373	10	0	in-vitro	JKAEMP
CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc21	ZINC000004098078	560195191	/nfs/dbraw/zinc/19/51/91/560195191.db2.gz	MBYXEBXZARTUSS-HMHJJOSWSA-N	2	1	476.617	5.457	10	0	in-vitro	JKAEMP
CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3ccccc3[nH]c21	ZINC000004102226	560196677	/nfs/dbraw/zinc/19/66/77/560196677.db2.gz	AVJZNOIWPGXYKM-LXFCCGDJSA-N	2	1	459.634	5.408	10	0	in-vitro	JKAEMP
Clc1cccc([C@@H](Nc2cc[nH+]c3cc(Cl)ccc23)c2ccc(C[NH+]3CCCC3)cc2)c1	ZINC000040956286	563160967	/nfs/dbraw/zinc/16/09/67/563160967.db2.gz	UBHRCFWJZMCKSC-MHZLTWQESA-N	2	1	462.424	7.339	10	0	in-vivo	JKAEMP