smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)C([C@H]1O)[C@H](O)[C@@H]1O[C@@H]12	ZINC000043606123	205103829	/nfs/dbraw/zinc/10/38/29/205103829.db2.gz	RPNMQCNKXLDNIP-NONCFBCESA-N	0	3	367.442	0.211	1	30		FCEFHN
COC[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N	ZINC000040918115	205084805	/nfs/dbraw/zinc/08/48/05/205084805.db2.gz	NOCYAZAKAWIICU-OFQRWUPVSA-N	0	3	350.463	0.882	1	30		FCEFHN
CN1C(C(=O)NCCC[N+](C)(C)C)=C([O-])c2ccccc2S1(=O)=O	ZINC000034037805	208103095	/nfs/dbraw/zinc/10/30/95/208103095.db2.gz	YVFCOADHXUJWFB-UHFFFAOYSA-O	0	3	354.452	0.916	1	30		FCEFHN
CN1C(=C([O-])NCCC[N+](C)(C)C)C(=O)c2ccccc2S1(=O)=O	ZINC000034037805	208103102	/nfs/dbraw/zinc/10/31/02/208103102.db2.gz	YVFCOADHXUJWFB-UHFFFAOYSA-O	0	3	354.452	0.916	1	30		FCEFHN
CO[C@H]1N[C@H]([C@H](O)CCC2=C(CCCCO)CCCC2=O)[C@@H](O)[C@@H]1O	ZINC000095909870	291029640	/nfs/dbraw/zinc/02/96/40/291029640.db2.gz	OUMAXXFKYZEZHE-HSFUPAIVSA-N	0	3	357.447	0.006	1	30	biogenic,in-vitro	FCEFHN
NC(=[NH2+])NCCC[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100385986	574417378	/nfs/dbraw/zinc/41/73/78/574417378.db2.gz	YKMCQPHPMXXWKU-GFCCVEGCSA-N	0	3	360.418	0.493	1	30	endogenous,in-vitro	FCEFHN
NC(=[NH2+])NCCC[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100385988	574417404	/nfs/dbraw/zinc/41/74/04/574417404.db2.gz	YKMCQPHPMXXWKU-LBPRGKRZSA-N	0	3	360.418	0.493	1	30	endogenous,in-vitro	FCEFHN
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](NCCO)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000028091764	207948448	/nfs/dbraw/zinc/94/84/48/207948448.db2.gz	IMSIHVNRVCNEOW-ZLJUKNTDSA-N	0	3	367.442	0.144	1	30		FCEFHN
CCn1cnc2c1nc(C#N)nc2Nc1ccc(CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000036380489	208159662	/nfs/dbraw/zinc/15/96/62/208159662.db2.gz	DWLHEQSEMQSGQS-UHFFFAOYSA-N	0	3	363.385	0.804	1	30		FCEFHN
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)N[O-])C2CC[NH2+]CC2)cc1	ZINC000013586021	210143701	/nfs/dbraw/zinc/14/37/01/210143701.db2.gz	RLWLGGMXWQFGGX-MRXNPFEDSA-N	0	3	366.439	0.736	1	30		FCEFHN
C=C[C@@]1(O)CN2CC[C@@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@@H]2NC(=O)C1	ZINC000095099438	291027267	/nfs/dbraw/zinc/02/72/67/291027267.db2.gz	GCZKTIYYMLKKFY-KDVGAUMMSA-N	0	3	358.438	0.644	1	30	biogenic,in-vitro	FCEFHN
N#Cc1ccccc1Cn1c(=O)c(C#CCO)cnc1N1CCC[C@@H](N)C1	ZINC000034505733	132374488	/nfs/dbraw/zinc/37/44/88/132374488.db2.gz	FVXZVOJBKSJSNY-GOSISDBHSA-N	0	3	363.421	0.435	1	30		FCEFHN
CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CC[NH2+]CC2)cc1	ZINC000028861978	210166537	/nfs/dbraw/zinc/16/65/37/210166537.db2.gz	CEVWXUVNZJTNNB-UHFFFAOYSA-N	0	3	365.455	0.771	1	30		FCEFHN
C=C[C@@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@@H]2NC(=O)C1	ZINC000095099436	560062425	/nfs/dbraw/zinc/06/24/25/560062425.db2.gz	GCZKTIYYMLKKFY-SGUWUFQGSA-N	0	3	358.438	0.644	1	30	biogenic,in-vitro	FCEFHN
C[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCC[NH3+])C3=O	ZINC000103028326	222319397	/nfs/dbraw/zinc/31/93/97/222319397.db2.gz	XKWGJXJNCKSWGL-VOJFVSQTSA-N	0	3	362.382	0.030	1	30		FCEFHN
CN(C)CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O	ZINC000049785953	221027787	/nfs/dbraw/zinc/02/77/87/221027787.db2.gz	HJCHHCDUMQBSQQ-UHFFFAOYSA-N	0	3	353.304	0.846	1	30		FCEFHN
N#Cc1ccc(CN[C@@H]2[C@H]3CN(c4ncc(C(=O)NO)cn4)C[C@H]32)cc1	ZINC000101927305	222286617	/nfs/dbraw/zinc/28/66/17/222286617.db2.gz	NMKNCDRWFBGIEY-ZSHCYNCHSA-N	0	3	350.382	0.692	1	30		FCEFHN
CC(C)(CC(=O)N1CCC(=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049036931	581093373	/nfs/dbraw/zinc/09/33/73/581093373.db2.gz	FDFFNTNCNATPDX-STQMWFEESA-N	0	3	352.410	0.399	1	30		FCEFHN
CCC[NH2+][C@H]1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(OC)cc2)C1	ZINC000013835720	220096770	/nfs/dbraw/zinc/09/67/70/220096770.db2.gz	XXFJWMXXEYWBBT-SMDDNHRTSA-N	0	3	357.432	0.332	1	30		FCEFHN
C=C[C@@]1(O)CN2CC[C@@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@H]2NC(=O)C1	ZINC000095099437	560062440	/nfs/dbraw/zinc/06/24/40/560062440.db2.gz	GCZKTIYYMLKKFY-MCQZLPRZSA-N	0	3	358.438	0.644	1	30	biogenic,in-vitro	FCEFHN