smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCC[N@@H+](Cc1c(O)ccc2c(C)cc(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000524730815	568904187	/nfs/dbraw/zinc/90/41/87/568904187.db2.gz	YJIOFMPLZBQLPR-SIKLNZKXSA-N	2	2	428.573	3.910	50	10	biogenic	IHCALP
COCCC[N@H+](Cc1c(O)ccc2c(C)cc(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000524730815	568904188	/nfs/dbraw/zinc/90/41/88/568904188.db2.gz	YJIOFMPLZBQLPR-SIKLNZKXSA-N	2	2	428.573	3.910	50	10	biogenic	IHCALP
COCCC[NH+](Cc1c(O)ccc2c(C)cc(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12	ZINC000524730815	568904190	/nfs/dbraw/zinc/90/41/90/568904190.db2.gz	YJIOFMPLZBQLPR-SIKLNZKXSA-N	2	2	428.573	3.910	50	10	biogenic	IHCALP
COCCC[NH+](Cc1c(O)ccc2c(C)cc(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000524730815	568904192	/nfs/dbraw/zinc/90/41/92/568904192.db2.gz	YJIOFMPLZBQLPR-SIKLNZKXSA-N	2	2	428.573	3.910	50	10	biogenic	IHCALP
CCc1cc(=O)oc2c1ccc(O)c2C[N@H+](CCOC)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000409413240	556640686	/nfs/dbraw/zinc/64/06/86/556640686.db2.gz	GFQIARMUCJSYDI-SIKLNZKXSA-N	2	2	428.573	3.774	50	10	biogenic	IHCALP
CCc1cc(=O)oc2c1ccc(O)c2C[N@@H+](CCOC)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000409413240	556640690	/nfs/dbraw/zinc/64/06/90/556640690.db2.gz	GFQIARMUCJSYDI-SIKLNZKXSA-N	2	2	428.573	3.774	50	10	biogenic	IHCALP
CCc1cc(=O)oc2c1ccc(O)c2C[NH+](CCOC)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12	ZINC000409413240	556640693	/nfs/dbraw/zinc/64/06/93/556640693.db2.gz	GFQIARMUCJSYDI-SIKLNZKXSA-N	2	2	428.573	3.774	50	10	biogenic	IHCALP
CCc1cc(=O)oc2c1ccc(O)c2C[NH+](CCOC)C[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000409413240	556640696	/nfs/dbraw/zinc/64/06/96/556640696.db2.gz	GFQIARMUCJSYDI-SIKLNZKXSA-N	2	2	428.573	3.774	50	10	biogenic	IHCALP
Oc1ccc(Br)cc1C[NH+]1CCC([NH+]2CCN(c3ccccc3)CC2)CC1	ZINC000009933466	132331930	/nfs/dbraw/zinc/33/19/30/132331930.db2.gz	BJLOHGUGQYOYRE-UHFFFAOYSA-N	2	2	430.390	3.941	50	10		IHCALP
COc1ccc(N2CC[NH+](CCC[NH2+]Cc3cc(Cl)c4c(c3)OCCCO4)CC2)cc1	ZINC000015231506	556512996	/nfs/dbraw/zinc/51/29/96/556512996.db2.gz	VEBJGUFZAVIZAF-UHFFFAOYSA-N	2	2	445.991	3.812	50	10		IHCALP
COCC[N@@H+](Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000524731628	569126673	/nfs/dbraw/zinc/12/66/73/569126673.db2.gz	FJEZVXIIWNTRHV-FDDCHVKYSA-N	2	2	440.584	3.700	50	10	biogenic	IHCALP
COCC[N@H+](Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000524731628	569126674	/nfs/dbraw/zinc/12/66/74/569126674.db2.gz	FJEZVXIIWNTRHV-FDDCHVKYSA-N	2	2	440.584	3.700	50	10	biogenic	IHCALP
COCC[N@@H+](Cc1c(O)ccc2c(C)c(C)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000524729131	568903553	/nfs/dbraw/zinc/90/35/53/568903553.db2.gz	FGBIXBWMQSNIMN-SIKLNZKXSA-N	2	2	428.573	3.828	50	10	biogenic	IHCALP
COCC[N@H+](Cc1c(O)ccc2c(C)c(C)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000524729131	568903554	/nfs/dbraw/zinc/90/35/54/568903554.db2.gz	FGBIXBWMQSNIMN-SIKLNZKXSA-N	2	2	428.573	3.828	50	10	biogenic	IHCALP
COCC[NH+](Cc1c(O)ccc2c(C)c(C)c(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12	ZINC000524729131	568903555	/nfs/dbraw/zinc/90/35/55/568903555.db2.gz	FGBIXBWMQSNIMN-SIKLNZKXSA-N	2	2	428.573	3.828	50	10	biogenic	IHCALP
O=C(C1CC[NH+](Cc2cc(Cl)ccc2O)CC1)N1CC[NH+](Cc2ccccc2)CC1	ZINC000000819224	557261184	/nfs/dbraw/zinc/26/11/84/557261184.db2.gz	OPKYLRNAMYLNOA-UHFFFAOYSA-N	2	2	427.976	3.602	50	10		IHCALP
COCC[N@@H+](Cc1cc2c(C)cc(=O)oc2c(C)c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000524730656	569126043	/nfs/dbraw/zinc/12/60/43/569126043.db2.gz	RLIITQGLILXDSN-SIKLNZKXSA-N	2	2	428.573	3.828	50	10	biogenic	IHCALP
COCC[N@H+](Cc1cc2c(C)cc(=O)oc2c(C)c1O)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000524730656	569126044	/nfs/dbraw/zinc/12/60/44/569126044.db2.gz	RLIITQGLILXDSN-SIKLNZKXSA-N	2	2	428.573	3.828	50	10	biogenic	IHCALP
COCC[NH+](Cc1cc2c(C)cc(=O)oc2c(C)c1O)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12	ZINC000524730656	569126045	/nfs/dbraw/zinc/12/60/45/569126045.db2.gz	RLIITQGLILXDSN-SIKLNZKXSA-N	2	2	428.573	3.828	50	10	biogenic	IHCALP
COCC[NH+](Cc1cc2c(C)cc(=O)oc2c(C)c1O)C[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000524730656	569126046	/nfs/dbraw/zinc/12/60/46/569126046.db2.gz	RLIITQGLILXDSN-SIKLNZKXSA-N	2	2	428.573	3.828	50	10	biogenic	IHCALP