smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N/N=C1/C2CN3CC1(c1ccc([N+](=O)[O-])cc1)CN(C2)CC3	ZINC000005542063	181255132	/nfs/dbraw/zinc/25/51/32/181255132.db2.gz	ONFJPDDOPCLAIT-VKAVYKQESA-N	0	1	301.350	0.408	1	30		DCEFMN
CCCS(=O)(=O)OCCNCCOS(=O)(=O)CCC	ZINC000095793994	185384151	/nfs/dbraw/zinc/38/41/51/185384151.db2.gz	XHOYSUUDDCDXPA-UHFFFAOYSA-N	0	1	317.429	0.089	1	30		DCEFMN
Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1	ZINC000096913792	185391194	/nfs/dbraw/zinc/39/11/94/185391194.db2.gz	BABWQFFJTWEXGD-GJZGRUSLSA-N	0	1	324.388	0.866	1	30		DCEFMN
COC(=O)c1ccc(N)c(C#C[C@]2(O)CN3CCC2CC3)c1	ZINC000040403330	183061428	/nfs/dbraw/zinc/06/14/28/183061428.db2.gz	YCPYRWFLNCENFJ-KRWDZBQOSA-N	0	1	300.358	0.864	1	30		DCEFMN
COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)c1	ZINC000095605796	185382808	/nfs/dbraw/zinc/38/28/08/185382808.db2.gz	JSPGMJXQPIKTMC-LBPRGKRZSA-N	0	1	302.334	0.625	1	30		DCEFMN
CN1CC[NH+](Cc2c(O)ccc(/C=N/NC(N)=S)c2[O-])CC1	ZINC000023361162	182358149	/nfs/dbraw/zinc/35/81/49/182358149.db2.gz	ZYYXVNGVPBMIRA-LZYBPNLTSA-N	0	1	323.422	0.012	1	30		DCEFMN
NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO	ZINC000003818665	181046741	/nfs/dbraw/zinc/04/67/41/181046741.db2.gz	DAUPXPHTYGUEQU-INIZCTEOSA-N	0	1	323.352	0.649	1	30		DCEFMN
CN1CCC2(CC1)NC(=O)c1cc(/C=C/C(=O)NO)ccc1O2	ZINC000096928391	185392314	/nfs/dbraw/zinc/39/23/14/185392314.db2.gz	BOKDUSMPXBROMQ-HWKANZROSA-N	0	1	317.345	0.749	1	30		DCEFMN
COC(=O)[C@@]12O[C@@H]1C=Cc1oc3cc(CO)cc(O)c3c(=O)c12	ZINC000005605991	181262747	/nfs/dbraw/zinc/26/27/47/181262747.db2.gz	DYSASOJNGXSFHH-BDJLRTHQSA-N	0	1	316.265	0.785	1	30		DCEFMN
NC(=[NH2+])NCCCC(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000069487623	574416086	/nfs/dbraw/zinc/41/60/86/574416086.db2.gz	XICSVOGAKDPJMK-NSHDSACASA-N	0	1	321.381	0.011	1	30	endogenous,in-vitro	DCEFMN
NC(=S)C(N=Nc1ccccc1F)C(=O)N1CCOCC1	ZINC000004476676	181111961	/nfs/dbraw/zinc/11/19/61/181111961.db2.gz	JQXYCRFXDCCPJE-BOPFTXTBSA-N	0	1	310.354	0.739	2	30		DCEFMN
N[C@@H](Cc1ccc(I)cc1)C(=O)NO	ZINC000006707114	181375776	/nfs/dbraw/zinc/37/57/76/181375776.db2.gz	AJEPKWPHKPETBM-QMMMGPOBSA-N	0	1	306.103	0.666	1	30		DCEFMN
COc1ccc(-c2nc(C)c(C(=O)N=C(N)N)[nH]2)cc1OC	ZINC000040407351	183062128	/nfs/dbraw/zinc/06/21/28/183062128.db2.gz	VNYCJLFMVIASBE-UHFFFAOYSA-N	0	1	303.322	0.816	1	30		DCEFMN
COC(=O)c1ccc(N)c(C#C[C@@]2(O)CN3CCC2CC3)c1	ZINC000040403333	183061532	/nfs/dbraw/zinc/06/15/32/183061532.db2.gz	YCPYRWFLNCENFJ-QGZVFWFLSA-N	0	1	300.358	0.864	1	30		DCEFMN
NC(=[NH2+])NCCCC(NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000069487621	574416108	/nfs/dbraw/zinc/41/61/08/574416108.db2.gz	XICSVOGAKDPJMK-LLVKDONJSA-N	0	1	321.381	0.011	1	30	endogenous,in-vitro	DCEFMN
C=C1C[C@](Cn2nc(C)c(=O)[nH]c2=O)(c2ccccc2)OC1=O	ZINC000103284289	185443891	/nfs/dbraw/zinc/44/38/91/185443891.db2.gz	PRUOLPCDPJDLKB-INIZCTEOSA-N	0	1	313.313	0.639	1	30		DCEFMN
NC(N)=NC(=O)c1nc(Cl)c(Nc2ccncc2)nc1N	ZINC000040880882	183146657	/nfs/dbraw/zinc/14/66/57/183146657.db2.gz	IXLFEBSIOZGIOX-UHFFFAOYSA-N	0	1	306.717	0.264	1	30		DCEFMN
N[C@H](Cc1ccc(I)cc1)C(=O)NO	ZINC000006707115	181376120	/nfs/dbraw/zinc/37/61/20/181376120.db2.gz	AJEPKWPHKPETBM-MRVPVSSYSA-N	0	1	306.103	0.666	1	30	in-vivo	DCEFMN