smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[N@@H+]1CCc2c(Cl)c(O)c(O)cc2[C@H](c2ccccc2)C1	ZINC000027181563	202152990	/nfs/dbraw/zinc/15/29/90/202152990.db2.gz	OBYRGLTUYUPMBP-INIZCTEOSA-N	1	0	331.843	4.151	1	10		EICFRO
COc1ccc(-c2ccc(O)c3c2CC[NH2+][C@@H]3C)c2c1C(=O)CCC2	ZINC000100003285	291008438	/nfs/dbraw/zinc/00/84/38/291008438.db2.gz	DYJGDVCTHGRZQM-GFCCVEGCSA-N	1	0	337.419	4.120	1	10	biogenic,in-vitro	EICFRO
CCC[N@@H+]1CCc2c(Cl)c(O)c(O)cc2[C@@H](c2ccccc2)C1	ZINC000027181558	202152266	/nfs/dbraw/zinc/15/22/66/202152266.db2.gz	OBYRGLTUYUPMBP-MRXNPFEDSA-N	1	0	331.843	4.151	1	10		EICFRO
COc1ccc(C=Cc2cc[n+](C(=O)Cc3ccccc3)cc2)cc1	ZINC000003176780	201558705	/nfs/dbraw/zinc/55/87/05/201558705.db2.gz	QHSXLFJZNQFYPQ-BQYQJAHWSA-N	1	0	330.407	4.036	3	10		EICFRO
Cc1ccc([C@H](c2c(O)ccc3ccccc32)[NH+]2CCC(O)CC2)cc1	ZINC000072178817	203182864	/nfs/dbraw/zinc/18/28/64/203182864.db2.gz	CMJKNGCMPJPFQV-HSZRJFAPSA-N	1	0	347.458	4.400	1	10		EICFRO
O=C1N=c2ccccc2=C1NNc1nc2nc3ccccc3c-2[nH][nH+]1	ZINC000101384744	219125333	/nfs/dbraw/zinc/12/53/33/219125333.db2.gz	XXDDLBFUFCZPQS-ZNTNEXAZSA-N	1	0	329.323	4.060	1	10		EICFRO
Cn1c(C=CC=C2Sc3ccc(F)cc3N2C)[o+]c2ccccc21	ZINC000169323910	529832179	/nfs/dbraw/zinc/83/21/79/529832179.db2.gz	XHEKADWIOSESPG-UHFFFAOYSA-N	1	0	339.415	4.493	1	10		EICFRO
CCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1[NH2+]C2	ZINC000013762008	211633639	/nfs/dbraw/zinc/63/36/39/211633639.db2.gz	SDSOUSANKZZJNT-YJBOKZPZSA-N	1	0	329.465	4.052	1	10		EICFRO
Oc1ccc(CC[NH2+]CCc2ccc(-c3ccccc3)cc2)cc1O	ZINC000035050015	213005209	/nfs/dbraw/zinc/00/52/09/213005209.db2.gz	JBDYGJQTPIFXCP-UHFFFAOYSA-N	1	0	333.431	4.140	1	10		EICFRO
CC(C)(C)c1cc2c(s1)C[NH2+][C@@H]1CCc3cc(O)c(O)cc3[C@@H]21	ZINC000013762051	211633696	/nfs/dbraw/zinc/63/36/96/211633696.db2.gz	JRQAGZUTSLOUSW-ACJLOTCBSA-N	1	0	329.465	4.007	1	10		EICFRO
Oc1ccc2ccccc2c1[C@@H](c1ccccc1)[NH+]1CCC(O)CC1	ZINC000072179774	216065665	/nfs/dbraw/zinc/06/56/65/216065665.db2.gz	IKSJYUYNLDBJBH-JOCHJYFZSA-N	1	0	333.431	4.092	1	10		EICFRO
Oc1ccc2ccccc2c1[C@H](c1ccccc1)[NH+]1CCC(O)CC1	ZINC000072179773	216066364	/nfs/dbraw/zinc/06/63/64/216066364.db2.gz	IKSJYUYNLDBJBH-QFIPXVFZSA-N	1	0	333.431	4.092	1	10		EICFRO
Oc1cc2c(cc1O)[C@H](Cc1ccc(-c3ccccc3)cc1)[NH2+]CC2	ZINC000035050013	213004923	/nfs/dbraw/zinc/00/49/23/213004923.db2.gz	XIJDCLCRFSKXPG-FQEVSTJZSA-N	1	0	331.415	4.194	1	10	in-vivo	EICFRO
Oc1cc2c(c(-c3ccc(F)cc3)c1O)CC[NH2+]C[C@@H]2c1ccccc1	ZINC000040940031	213402184	/nfs/dbraw/zinc/40/21/84/213402184.db2.gz	BHODZQVQJXYVJG-LJQANCHMSA-N	1	0	349.405	4.182	1	10		EICFRO
CC[NH2+]Cc1cc(Cc2ccnc3cc(Cl)ccc23)ccc1O	ZINC000040860756	213395302	/nfs/dbraw/zinc/39/53/02/213395302.db2.gz	UJOUCKBOLUFWOX-UHFFFAOYSA-N	1	0	326.827	4.294	1	10		EICFRO
CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2cc(OC)ccc21	ZINC000004167193	210137070	/nfs/dbraw/zinc/13/70/70/210137070.db2.gz	PAALIUDHOKUOQR-UHFFFAOYSA-N	1	0	333.455	4.392	1	10		EICFRO
Cc1ccc([C@@H](c2c(O)ccc3ccccc32)[NH+]2CCC(O)CC2)cc1	ZINC000072178816	216066008	/nfs/dbraw/zinc/06/60/08/216066008.db2.gz	CMJKNGCMPJPFQV-QHCPKHFHSA-N	1	0	347.458	4.400	1	10		EICFRO
Oc1cc(O)c2c(c1)CC[NH2+][C@@H]2Cc1ccc(-c2ccccc2)cc1	ZINC000103173751	219265727	/nfs/dbraw/zinc/26/57/27/219265727.db2.gz	MAZGSMNKVNHWMZ-HXUWFJFHSA-N	1	0	331.415	4.194	1	10		EICFRO
C[n+]1c2ccccc2c(Nc2ccccc2)c2cc([N+](=O)[O-])ccc21	ZINC000055764333	214341069	/nfs/dbraw/zinc/34/10/69/214341069.db2.gz	CNWOLTPGZURGQH-UHFFFAOYSA-O	1	0	330.367	4.469	1	10		EICFRO
NC(=O)Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000005422215	210461276	/nfs/dbraw/zinc/46/12/76/210461276.db2.gz	BUGQOWLKDVVUTA-UHFFFAOYSA-N	1	0	327.387	4.159	1	10		EICFRO
CC1(C)[C@@H]2CC[C@@]1(C)[C@H]([NH2+]C1CCN(Cc3ccc(N)cc3)CC1)C2	ZINC000040893273	213398069	/nfs/dbraw/zinc/39/80/69/213398069.db2.gz	CIYKQQFNVHITDL-ZNLUXHQJSA-N	1	0	341.543	4.038	1	10		EICFRO
Oc1cc(O)c2c(c1)CC[NH2+][C@H]2Cc1ccc(-c2ccccc2)cc1	ZINC000103173752	219265711	/nfs/dbraw/zinc/26/57/11/219265711.db2.gz	MAZGSMNKVNHWMZ-FQEVSTJZSA-N	1	0	331.415	4.194	1	10		EICFRO
Oc1cc2c(cc1O)[C@@H](Cc1ccc(-c3ccccc3)cc1)[NH2+]CC2	ZINC000035050012	213005744	/nfs/dbraw/zinc/00/57/44/213005744.db2.gz	XIJDCLCRFSKXPG-HXUWFJFHSA-N	1	0	331.415	4.194	1	10	in-vivo	EICFRO
COc1cccc(-c2ccc(O)c(C[N@H+](C)C3CCCCC3)c2)n1	ZINC000011786184	211247809	/nfs/dbraw/zinc/24/78/09/211247809.db2.gz	TVBHQIJOEUTJHG-UHFFFAOYSA-N	1	0	326.440	4.227	1	10		EICFRO
CC(C)CCc1cc2c(s1)C[NH2+][C@H]1CCc3cc(O)c(O)cc3[C@H]21	ZINC000013762032	211632923	/nfs/dbraw/zinc/63/29/23/211632923.db2.gz	BTLAJQAIHGUMKQ-OXJNMPFZSA-N	1	0	343.492	4.298	1	10		EICFRO