smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1	ZINC000013589492	562996393	/nfs/dbraw/zinc/99/63/93/562996393.db2.gz	DZJIZUHWPKFMQZ-HHHXNRCGSA-N	2	2	447.542	4.051	1	30		IIEFLP
Cc1cc(C)c(Nc2nc(N)[nH+]c(NC3CC[NH+](Cc4ccc(C#N)cc4)CC3)n2)c(C)c1	ZINC000084711236	563177434	/nfs/dbraw/zinc/17/74/34/563177434.db2.gz	QVHRAZSLQZWWFZ-UHFFFAOYSA-N	2	2	442.571	4.071	1	30		IIEFLP
CC(C)(Cc1nc2ccccc2s1)[NH2+]C[C@@H](O)[C@H]1CCC[N@@H+]1Cc1cccc(C#N)c1	ZINC000028564669	563057758	/nfs/dbraw/zinc/05/77/58/563057758.db2.gz	HJTHIAADVAAZSA-FGZHOGPDSA-N	2	2	434.609	4.104	1	30		IIEFLP
CC(C)(Cc1nc2ccccc2s1)[NH2+]C[C@@H](O)[C@H]1CCC[N@H+]1Cc1cccc(C#N)c1	ZINC000028564669	563057760	/nfs/dbraw/zinc/05/77/60/563057760.db2.gz	HJTHIAADVAAZSA-FGZHOGPDSA-N	2	2	434.609	4.104	1	30		IIEFLP
N#CCCC[N@H+](CCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1	ZINC000013438588	562986160	/nfs/dbraw/zinc/98/61/60/562986160.db2.gz	OSAUGWDHZYWLTI-AREMUKBSSA-N	2	2	432.612	4.068	1	30		IIEFLP
N#CCCC[N@@H+](CCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1	ZINC000013438588	562986161	/nfs/dbraw/zinc/98/61/61/562986161.db2.gz	OSAUGWDHZYWLTI-AREMUKBSSA-N	2	2	432.612	4.068	1	30		IIEFLP
[NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1	ZINC000013816133	563009305	/nfs/dbraw/zinc/00/93/05/563009305.db2.gz	GHJQICOITUKHSP-QGZVFWFLSA-N	2	2	431.371	4.171	1	30		IIEFLP
[NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1	ZINC000013816133	563009307	/nfs/dbraw/zinc/00/93/07/563009307.db2.gz	GHJQICOITUKHSP-QGZVFWFLSA-N	2	2	431.371	4.171	1	30		IIEFLP
C[NH+](C)CC(C)(C)Cn1c(CCCc2ccccc2)[nH+]c2cc(/C=C/C(=O)NO)ccc21	ZINC000038335032	563097525	/nfs/dbraw/zinc/09/75/25/563097525.db2.gz	YZWYWVZSKGQILC-JQIJEIRASA-N	2	2	434.584	4.318	1	30		IIEFLP
C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CC[NH2+]CC2)CC1	ZINC000026378981	563031362	/nfs/dbraw/zinc/03/13/62/563031362.db2.gz	XOZKVVSXDCLNPX-UHFFFAOYSA-N	2	2	440.609	4.005	1	30		IIEFLP
CN(c1cc(NC(=O)c2cccs2)cc[nH+]1)C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000045193980	563124208	/nfs/dbraw/zinc/12/42/08/563124208.db2.gz	QJYHOTDTFMRDLI-UHFFFAOYSA-N	2	2	431.565	4.368	1	30		IIEFLP
C[NH+](C)CC(C)(C)Cn1c(CCc2ccc(F)cc2)[nH+]c2cc(/C=C/C(=O)NO)ccc21	ZINC000038309659	563097348	/nfs/dbraw/zinc/09/73/48/563097348.db2.gz	GBOHZZWBYZOFFN-NTEUORMPSA-N	2	2	438.547	4.067	1	30		IIEFLP
[NH2+]=C(NCc1ccccc1)Nc1nc(-c2ccc(OCCCn3cc[nH+]c3)cc2)cs1	ZINC000045193647	563124060	/nfs/dbraw/zinc/12/40/60/563124060.db2.gz	MUPHQPYKAPGHIK-UHFFFAOYSA-N	2	2	432.553	4.212	1	30		IIEFLP
CN(c1cc(NC(=O)c2ccc(F)cc2)cc[nH+]1)C1CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000045228761	563125756	/nfs/dbraw/zinc/12/57/56/563125756.db2.gz	RCRNIQAIVFIJFY-UHFFFAOYSA-N	2	2	443.526	4.445	1	30		IIEFLP
CN(c1cc(NC(=O)c2ccc(F)cc2)cc[nH+]1)C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000045202032	563124946	/nfs/dbraw/zinc/12/49/46/563124946.db2.gz	XMBGBNHNYURAIG-UHFFFAOYSA-N	2	2	443.526	4.445	1	30		IIEFLP
N#CCCC[N@H+](CCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1	ZINC000013438591	562986170	/nfs/dbraw/zinc/98/61/70/562986170.db2.gz	OSAUGWDHZYWLTI-SANMLTNESA-N	2	2	432.612	4.068	1	30		IIEFLP
N#CCCC[N@@H+](CCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1	ZINC000013438591	562986171	/nfs/dbraw/zinc/98/61/71/562986171.db2.gz	OSAUGWDHZYWLTI-SANMLTNESA-N	2	2	432.612	4.068	1	30		IIEFLP
COc1cc[nH+]cc1-c1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(=O)NO)cc1	ZINC000072113102	563163564	/nfs/dbraw/zinc/16/35/64/563163564.db2.gz	XRYFNEGYEABDIE-ZHACJKMWSA-N	2	2	442.519	4.089	1	30		IIEFLP
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1[nH]cc[nH+]1	ZINC000043834305	563121395	/nfs/dbraw/zinc/12/13/95/563121395.db2.gz	WPEJEBHKZBUOOO-YADHBBJMSA-N	2	2	447.668	4.088	1	30		IIEFLP
O=C(C[NH+]1CCCC1)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCC4)sc3cc2s1	ZINC000027110038	563040098	/nfs/dbraw/zinc/04/00/98/563040098.db2.gz	CDJAFJJOUNZTEY-UHFFFAOYSA-N	2	2	444.586	4.274	1	30		IIEFLP
CCCCCCCCN1C(=O)c2cccc3c(NCC[NH2+]CC[NH+](C)C)ccc(c32)C1=O	ZINC000049762995	563139361	/nfs/dbraw/zinc/13/93/61/563139361.db2.gz	XCPJMZTUZTZFCL-UHFFFAOYSA-N	2	2	438.616	4.359	1	30		IIEFLP
N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1	ZINC000003945451	562939704	/nfs/dbraw/zinc/93/97/04/562939704.db2.gz	DZJIZUHWPKFMQZ-MHZLTWQESA-N	2	2	447.542	4.051	1	30		IIEFLP
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])Cc1[nH]cc[nH+]1	ZINC000043834310	563121355	/nfs/dbraw/zinc/12/13/55/563121355.db2.gz	WPEJEBHKZBUOOO-VXKWHMMOSA-N	2	2	447.668	4.088	1	30		IIEFLP
N#Cc1ccc2c(c1)C[N@H+](CCC1CCC(NC(=O)c3cc4c[nH+]ccc4[nH]3)CC1)CC2	ZINC000045229294	563125840	/nfs/dbraw/zinc/12/58/40/563125840.db2.gz	XCRGSKYMIHQZQI-UHFFFAOYSA-N	2	2	427.552	4.172	1	30		IIEFLP
N#Cc1ccc2c(c1)C[N@@H+](CCC1CCC(NC(=O)c3cc4c[nH+]ccc4[nH]3)CC1)CC2	ZINC000045229294	563125841	/nfs/dbraw/zinc/12/58/41/563125841.db2.gz	XCRGSKYMIHQZQI-UHFFFAOYSA-N	2	2	427.552	4.172	1	30		IIEFLP
Fc1ccc(/C(Cn2cc[nH+]c2)=N/O[C@H](Cn2cc[nH+]c2)c2ccc(F)cc2F)c(F)c1	ZINC000027553908	563043532	/nfs/dbraw/zinc/04/35/32/563043532.db2.gz	YKXDRMHJZOJDLE-PJZBTWFMSA-N	2	2	443.404	4.498	1	30		IIEFLP
Fc1ccc(/C(Cn2cc[nH+]c2)=N/O[C@@H](Cn2cc[nH+]c2)c2ccc(F)cc2F)c(F)c1	ZINC000027553911	563043572	/nfs/dbraw/zinc/04/35/72/563043572.db2.gz	YKXDRMHJZOJDLE-YTWDJBGZSA-N	2	2	443.404	4.498	1	30		IIEFLP