smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]21	ZINC000059846717	563146800	/nfs/dbraw/zinc/14/68/00/563146800.db2.gz	HXNNJBCZWCQEBJ-GPMSIDNRSA-N	1	1	425.451	2.878	3	10		IFCFMO
NS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3c(C(=O)NCCO)cccc23)cc1	ZINC000005742193	562944618	/nfs/dbraw/zinc/94/46/18/562944618.db2.gz	YOVNKCPYSFMDPL-UHFFFAOYSA-N	1	1	436.493	2.501	1	10		IFCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1	ZINC000029124610	563074185	/nfs/dbraw/zinc/07/41/85/563074185.db2.gz	KXVOBFXEPYLPBS-CALCHBBNSA-N	1	1	441.557	2.868	1	10		IFCFMO
CN(C)c1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1	ZINC000034870519	563088404	/nfs/dbraw/zinc/08/84/04/563088404.db2.gz	RIRFYKAYGKQCSK-UHFFFAOYSA-N	1	1	429.572	2.823	1	10		IFCFMO
CN(C)c1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1	ZINC000034870519	563088405	/nfs/dbraw/zinc/08/84/05/563088405.db2.gz	RIRFYKAYGKQCSK-UHFFFAOYSA-N	1	1	429.572	2.823	1	10		IFCFMO
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21	ZINC000059846714	563146804	/nfs/dbraw/zinc/14/68/04/563146804.db2.gz	HXNNJBCZWCQEBJ-JTDSTZFVSA-N	1	1	425.451	2.878	3	10		IFCFMO
C[N@@H+](CCCCOc1ccc(N)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049016954	563135399	/nfs/dbraw/zinc/13/53/99/563135399.db2.gz	URKGIAVYQXNXKF-QFIPXVFZSA-N	1	1	431.487	2.817	1	10		IFCFMO
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21	ZINC000015952417	563020407	/nfs/dbraw/zinc/02/04/07/563020407.db2.gz	HXNNJBCZWCQEBJ-TXPKVOOTSA-N	1	1	425.451	2.878	3	10		IFCFMO
C[N@@H+](CCCCOc1ccc(N)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049016950	563135414	/nfs/dbraw/zinc/13/54/14/563135414.db2.gz	URKGIAVYQXNXKF-JOCHJYFZSA-N	1	1	431.487	2.817	1	10		IFCFMO
C[NH2+]CNc1cc(CC/C(C)=C/C[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1	ZINC000085592719	291344018	/nfs/dbraw/zinc/34/40/18/291344018.db2.gz	UFMYCMKMLHCDRK-LRZGTAGESA-N	1	1	449.507	2.699	1	10	biogenic,in-vitro	IFCFMO
COc1ccc(CC[N@@H+](C)CCCN2CCc3cc(O)c(O)cc3CC2=O)cc1OC	ZINC000029313422	563077628	/nfs/dbraw/zinc/07/76/28/563077628.db2.gz	BVTKFIOSXHEDTE-UHFFFAOYSA-N	1	1	428.529	2.607	1	10		IFCFMO
CN(CCC[C@@]1(O)[C@H]2Cc3ccc(O)c(O)c3[C@@H]1CC[N@H+]2C)C(=O)/C=C/c1ccoc1	ZINC000095593119	563190624	/nfs/dbraw/zinc/19/06/24/563190624.db2.gz	XWEIVFWMWDDUCW-KVBLMNPTSA-N	1	1	426.513	2.718	1	10		IFCFMO
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064447936	563153308	/nfs/dbraw/zinc/15/33/08/563153308.db2.gz	LOMBCTOGZLZSKL-FQEVSTJZSA-N	1	1	426.476	2.855	1	10		IFCFMO
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064447936	563153309	/nfs/dbraw/zinc/15/33/09/563153309.db2.gz	LOMBCTOGZLZSKL-FQEVSTJZSA-N	1	1	426.476	2.855	1	10		IFCFMO
[NH3+][C@H](Cc1cnc[nH]1)C(=O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064447933	563153313	/nfs/dbraw/zinc/15/33/13/563153313.db2.gz	LOMBCTOGZLZSKL-HXUWFJFHSA-N	1	1	426.476	2.855	1	10		IFCFMO
[NH3+][C@H](Cc1c[nH]cn1)C(=O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064447933	563153314	/nfs/dbraw/zinc/15/33/14/563153314.db2.gz	LOMBCTOGZLZSKL-HXUWFJFHSA-N	1	1	426.476	2.855	1	10		IFCFMO
O=C(/C=C/c1ccc(Cl)cc1)N1CC[NH+](CCCNC(=O)c2ccc(O)c(O)c2)CC1	ZINC000058591113	563145514	/nfs/dbraw/zinc/14/55/14/563145514.db2.gz	VUQZTRRWGYRXSQ-RUDMXATFSA-N	1	1	443.931	2.729	1	10		IFCFMO
O=C1c2cccc(O)c2C(=O)c2c(OCC[N@@H+](CCO)Cc3ccccc3)ccc(O)c21	ZINC000013602177	562996894	/nfs/dbraw/zinc/99/68/94/562996894.db2.gz	QOOGCUNFIKRTJR-UHFFFAOYSA-N	1	1	433.460	2.747	1	10		IFCFMO
O=C1c2cccc(O)c2C(=O)c2c(OCC[N@H+](CCO)Cc3ccccc3)ccc(O)c21	ZINC000013602177	562996895	/nfs/dbraw/zinc/99/68/95/562996895.db2.gz	QOOGCUNFIKRTJR-UHFFFAOYSA-N	1	1	433.460	2.747	1	10		IFCFMO
CN1CC[NH+](CCCn2ccc(-c3cnc4c(-c5ccccc5)cnn4c3)cc2=O)CC1	ZINC000022940042	563026873	/nfs/dbraw/zinc/02/68/73/563026873.db2.gz	RBXCUPOYMILATN-UHFFFAOYSA-N	1	1	428.540	2.863	1	10		IFCFMO
CN1CC[NH+](CCCn2ccc(-c3cnc4c(-c5ccsc5)cnn4c3)cc2=O)CC1	ZINC000021290201	563025354	/nfs/dbraw/zinc/02/53/54/563025354.db2.gz	QZNBJKPMALDRGE-UHFFFAOYSA-N	1	1	434.569	2.924	1	10		IFCFMO
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21	ZINC000015952415	563020423	/nfs/dbraw/zinc/02/04/23/563020423.db2.gz	HXNNJBCZWCQEBJ-FRQCXROJSA-N	1	1	425.451	2.878	3	10		IFCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc2c(c1)OCCN2C	ZINC000034636923	563086713	/nfs/dbraw/zinc/08/67/13/563086713.db2.gz	ZRUNANSKDLPRLV-IYBDPMFKSA-N	1	1	446.573	2.511	1	10		IFCFMO
O=C(/C=C/c1ccccc1Cl)N1CC[NH+](CCCNC(=O)c2ccc(O)c(O)c2)CC1	ZINC000058591382	563145544	/nfs/dbraw/zinc/14/55/44/563145544.db2.gz	SXHQOGHVICOPJM-VQHVLOKHSA-N	1	1	443.931	2.729	1	10		IFCFMO
O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccccc2O)CC1	ZINC000095582675	563187959	/nfs/dbraw/zinc/18/79/59/563187959.db2.gz	GYFBJHJJDNSIBH-UHFFFAOYSA-N	1	1	425.573	2.759	1	10		IFCFMO