smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2c(cc1OC)C[N@+](C)(CCCCCCCc1cccc(OC)[n+]1C)CC2	ZINC000299844656	717181522	/nfs/dbraw/zinc/18/15/22/717181522.db2.gz	OMSAJIKKMALDKQ-MUUNZHRXSA-N	2	0	428.617	4.233	1	5		IIBFRP
[NH3+]CCCCCCNS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000026577961	563033930	/nfs/dbraw/zinc/03/39/30/563033930.db2.gz	IAZPXBSMKXCFDL-UHFFFAOYSA-N	2	0	448.592	4.351	1	5		IIBFRP
NC(=[NH2+])SCc1cc(F)ccc1Sc1c(CSC(N)=[NH2+])cccc1[N+](=O)[O-]	ZINC000084689895	563176303	/nfs/dbraw/zinc/17/63/03/563176303.db2.gz	CVMSUYIJINTNIC-UHFFFAOYSA-N	2	0	425.536	4.138	1	5		IIBFRP
NC(=[NH2+])SCc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1CSC(N)=[NH2+]	ZINC000084704063	563176582	/nfs/dbraw/zinc/17/65/82/563176582.db2.gz	MLKXBMSHRLAVQC-UHFFFAOYSA-N	2	0	425.923	4.294	1	5		IIBFRP
c1ccn2c(c1)c1c3c4ccccn4c(N4CCCC4)[n+]3c3ccccc3n1c2=[N+]1CCCC1	ZINC000031897998	563083684	/nfs/dbraw/zinc/08/36/84/563083684.db2.gz	UYPGVLKECXROKF-UHFFFAOYSA-N	2	0	448.574	4.023	1	5		IIBFRP
C[N@@H+]1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2OCCCCCCCC[N+](C)(C)C)C1	ZINC000014947232	717111377	/nfs/dbraw/zinc/11/13/77/717111377.db2.gz	IBXVNKSIYGDEGH-DPPGTGKWSA-N	2	0	443.652	4.267	1	5		IIBFRP
COc1cc2c(cc1OC)C[N@@+](C)(CCCCCCCc1cccc(OC)[n+]1C)CC2	ZINC000299844657	717181550	/nfs/dbraw/zinc/18/15/50/717181550.db2.gz	OMSAJIKKMALDKQ-NDEPHWFRSA-N	2	0	428.617	4.233	1	5		IIBFRP
COc1ccc(CC[NH2+]CCCCCC[NH2+]CCc2cccc([N+](=O)[O-])c2)cc1OC	ZINC000045193904	563124094	/nfs/dbraw/zinc/12/40/94/563124094.db2.gz	NQTYAIOOQXEGAV-UHFFFAOYSA-N	2	0	429.561	4.137	1	5		IIBFRP
NC(=[NH2+])SCc1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1CSC(N)=[NH2+]	ZINC000084711354	563177391	/nfs/dbraw/zinc/17/73/91/563177391.db2.gz	KPKVFORNVZIISV-UHFFFAOYSA-N	2	0	425.536	4.138	1	5	in-vitro	IIBFRP
C=C1[NH2+]C(=C)C(C(=O)OCC[N+](C)(C)C)[C@H](c2ccccc2C(F)(F)F)C1C(=O)OC	ZINC000027206041	563040827	/nfs/dbraw/zinc/04/08/27/563040827.db2.gz	RVAIAUUNPHNKKA-LJQANCHMSA-O	2	0	441.470	4.203	1	5		IIBFRP
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](CCCCCCCC[N+](C)(C)C)C2	ZINC000014947225	717111426	/nfs/dbraw/zinc/11/14/26/717111426.db2.gz	NGTBGFYKCSGZJK-DPPGTGKWSA-N	2	0	443.652	4.267	1	5		IIBFRP
CC[NH+](CC)CCNc1ccc(C[NH3+])c2sc3ccc(Br)cc3c(=O)c12	ZINC000027191606	563040444	/nfs/dbraw/zinc/04/04/44/563040444.db2.gz	IGUCWKLLXVLDPU-UHFFFAOYSA-N	2	0	434.403	4.390	1	5		IIBFRP
CC[NH+](CC)CCOc1ccc2oc3ccc(OCC[NH+](CC)CC)cc3c(=O)c2c1	ZINC000082155360	563173594	/nfs/dbraw/zinc/17/35/94/563173594.db2.gz	KQAKFFRZQVRXPJ-UHFFFAOYSA-N	2	0	426.557	4.387	1	5		IIBFRP
CC[NH+](CC)CCNC(=O)c1ccc2c3c([nH]n2CC[NH+](CC)CC)c2ccccc2nc31	ZINC000026982473	563038507	/nfs/dbraw/zinc/03/85/07/563038507.db2.gz	RYKZOXWICYCOLY-UHFFFAOYSA-N	2	0	448.615	4.084	1	5		IIBFRP
C=C1[NH2+]C(=C)C(C(=O)OCC[N+](C)(C)C)[C@@H](c2ccccc2C(F)(F)F)C1C(=O)OC	ZINC000027206045	563040831	/nfs/dbraw/zinc/04/08/31/563040831.db2.gz	RVAIAUUNPHNKKA-IBGZPJMESA-O	2	0	441.470	4.203	1	5		IIBFRP
CC[NH+](CC)CCNC(=O)c1ccc(NCC[NH+](CC)CC)c2cc3ccccc3nc12	ZINC000027547701	563043455	/nfs/dbraw/zinc/04/34/55/563043455.db2.gz	JWRRDBIQCKYVMN-UHFFFAOYSA-N	2	0	435.616	4.213	1	5		IIBFRP