smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc21	ZINC000013440122	562962872	/nfs/dbraw/zinc/96/28/72/562962872.db2.gz	ASPDVTPYWFOWKG-SANMLTNESA-N	2	0	453.590	3.903	1	30		JHEFRP
CCCCCCCCCCC[C@H]1[NH+]=C(N)NC(CCCO)=C1C(=O)OCCCCCNC(N)=[NH2+]	ZINC000044404257	563172534	/nfs/dbraw/zinc/17/25/34/563172534.db2.gz	SRHFQFGLHRUFNH-HXUWFJFHSA-N	2	0	480.698	3.627	1	30		JHEFRP
[NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])c1ccc(Cl)cc1)NC(=[NH2+])c1ccc(Cl)cc1	ZINC000045201668	563178395	/nfs/dbraw/zinc/17/83/95/563178395.db2.gz	WUNRIPOWGWKDJS-UHFFFAOYSA-N	4	0	475.428	3.923	1	30		JHEFRP
COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(C[NH2+]CC3CC[NH+](C)CC3)ccc21	ZINC000045496831	563195777	/nfs/dbraw/zinc/19/57/77/563195777.db2.gz	KFGIZAHSUMYCAN-UHFFFAOYSA-N	2	0	474.609	3.628	1	30		JHEFRP
N#Cc1cncc(-c2nc3c(cccc3N3CCC[C@@H]([NH3+])C3)n2CC[NH2+]Cc2ccccc2)c1	ZINC000045192680	563176357	/nfs/dbraw/zinc/17/63/57/563176357.db2.gz	RBLBMSYFBBWAPS-HSZRJFAPSA-N	2	0	451.578	3.687	1	30		JHEFRP
C[NH+](C)CCCNC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(=[NH2+])NCCC[NH+](C)C)cc3)o2)cc1	ZINC000029571646	563107819	/nfs/dbraw/zinc/10/78/19/563107819.db2.gz	GQQNWGFLHBBIRH-UHFFFAOYSA-N	4	0	474.653	3.928	1	30		JHEFRP
C[N@@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227162	563179938	/nfs/dbraw/zinc/17/99/38/563179938.db2.gz	IJKIEYGALCQNPZ-ZEQRLZLVSA-N	2	0	454.574	3.799	1	30		JHEFRP
CCOCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CCOCC)cc2)cc1	ZINC000169333012	717155345	/nfs/dbraw/zinc/15/53/45/717155345.db2.gz	GNQYEOLJHPJIQP-UHFFFAOYSA-N	2	0	470.654	3.945	1	30		JHEFRP
COc1ccc2c(c1)/C(=N\OCC[NH+]1CCCCC1)c1c-2c(N2CC[NH2+]CC2)nc2ccccc12	ZINC000029056672	563093626	/nfs/dbraw/zinc/09/36/26/563093626.db2.gz	XBOLAXKZIMALDV-TVKQRKNISA-N	2	0	471.605	3.888	1	30		JHEFRP
N#Cc1cncc(-c2nc3c(cccc3N3CCC[C@H]([NH3+])C3)n2CC[NH2+]Cc2ccccc2)c1	ZINC000045192677	563176347	/nfs/dbraw/zinc/17/63/47/563176347.db2.gz	RBLBMSYFBBWAPS-QHCPKHFHSA-N	2	0	451.578	3.687	1	30		JHEFRP
O=C(CCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC(c1ccccc1)c1ccccc1)NO	ZINC000013674160	562982942	/nfs/dbraw/zinc/98/29/42/562982942.db2.gz	YWIRNJHALQCAJH-UHFFFAOYSA-N	2	0	482.669	3.740	1	30		JHEFRP
C[N@@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227165	563179848	/nfs/dbraw/zinc/17/98/48/563179848.db2.gz	IJKIEYGALCQNPZ-BJKOFHAPSA-N	2	0	454.574	3.799	1	30		JHEFRP
C[NH+](C)CCN1C(=O)c2cccc3c(N4CC[NH+](C/C=C/c5ccc(C#N)cc5)CC4)ccc(c32)C1=O	ZINC000045257828	563182877	/nfs/dbraw/zinc/18/28/77/563182877.db2.gz	CAQWFNYRKVCDBU-SNAWJCMRSA-N	2	0	493.611	3.704	1	30		JHEFRP
CN1CC[NH+](CCc2ccc(Nc3ncc(C#N)c(-c4ccc(C(C)(C)[NH3+])cc4)n3)cc2)CC1	ZINC000021290186	563016681	/nfs/dbraw/zinc/01/66/81/563016681.db2.gz	LNPGEMWHMALOTH-UHFFFAOYSA-N	2	0	455.610	3.743	1	30		JHEFRP
CCCCCCCCCCCCS(=O)(=O)NCCC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]	ZINC000043552607	563170386	/nfs/dbraw/zinc/17/03/86/563170386.db2.gz	AUNHLJHKKWJWDE-UHFFFAOYSA-N	4	0	491.831	3.505	1	30		JHEFRP
CC(C)(C)c1ccc(C[NH2+]CCCC[NH2+]CCCNC(=O)CCCCCCC(=O)NO)cc1	ZINC000013674150	562982947	/nfs/dbraw/zinc/98/29/47/562982947.db2.gz	HUYFJMVVGMUHAW-UHFFFAOYSA-N	2	0	462.679	3.796	1	30		JHEFRP
CCCCCCCCCCC[C@@H]1[NH+]=C(N)NC(CCCO)=C1C(=O)OCCCCCNC(N)=[NH2+]	ZINC000044404261	563172512	/nfs/dbraw/zinc/17/25/12/563172512.db2.gz	SRHFQFGLHRUFNH-FQEVSTJZSA-N	2	0	480.698	3.627	1	30		JHEFRP
CCCCCCCCCCC[C@@H]1[NH+]=C(N)N[C@]2(CCCO2)[C@@H]1C(=O)OCCCCCNC(N)=[NH2+]	ZINC000044404311	563172509	/nfs/dbraw/zinc/17/25/09/563172509.db2.gz	IYTLITMPOLVVNA-WATLYSKOSA-N	2	0	480.698	3.513	1	30		JHEFRP
CCCCCCCCC[C@H]1[NH+]=C(N)N[C@@]2(CCCO2)[C@H]1C(=O)OCCCCCCCNC(N)=[NH2+]	ZINC000042835879	563162787	/nfs/dbraw/zinc/16/27/87/563162787.db2.gz	WKQBILXUHOSLDZ-DNRQZRRGSA-N	2	0	480.698	3.513	1	30		JHEFRP
CC[NH2+]Cc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OCC[NH2+]C)c1O	ZINC000085597111	560063116	/nfs/dbraw/zinc/06/31/16/560063116.db2.gz	SGJWDGZAAVHFRN-SOFGYWHQSA-N	2	0	456.583	3.505	1	30	biogenic,in-vitro	JHEFRP