smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@H+]1CC[C@H](Oc2ccc([C@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)OCC)cc2)C1	ZINC000013782217	562992441	/nfs/dbraw/zinc/99/24/41/562992441.db2.gz	LXPHZHBUHUZDRJ-DQEYMECFSA-N	2	0	478.593	3.260	1	30		JGEFRP
C=CC[N@@H+]1C[C@@H](C(=O)N(CCC[NH+](C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000003830351	554470917	/nfs/dbraw/zinc/47/09/17/554470917.db2.gz	KORNTPPJEAJQIU-WPYKKVEZSA-N	2	0	451.615	3.194	1	30		JGEFRP
C[NH+](C)Cc1ccc(CSCCN=C(NC#N)NCCSCc2ccc(C[NH+](C)C)o2)o1	ZINC000013452527	562964840	/nfs/dbraw/zinc/96/48/40/562964840.db2.gz	LPWXASFIPNYFQP-UHFFFAOYSA-N	2	0	478.688	3.179	1	30		JGEFRP
C[N+]1(CC(=O)NCc2cccc3cc4cccc(CNC(=O)C[N+]5(C)CCCC5)c4nc32)CCCC1	ZINC000045287356	563184246	/nfs/dbraw/zinc/18/42/46/563184246.db2.gz	KSNFVGUENPNIHL-UHFFFAOYSA-P	2	0	489.664	3.101	1	30		JGEFRP
N#Cc1ccc2[nH]cc(C[NH+]3CCC4(CC3)CN(CC[NH2+]Cc3ccccc3)C(=O)CO4)c2c1	ZINC000045303228	563187237	/nfs/dbraw/zinc/18/72/37/563187237.db2.gz	ABTJUSAHIIMOKK-UHFFFAOYSA-N	2	0	457.578	3.023	1	30		JGEFRP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1	ZINC000013440126	562962928	/nfs/dbraw/zinc/96/29/28/562962928.db2.gz	YMTNCGNKMLTCMT-DEOSSOPVSA-N	2	0	456.594	3.273	1	30		JGEFRP
C[C@H]1C[N+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N+]4(C)CCO[C@@H](C)C4)cc3)cc2)CCO1	ZINC000027648456	717114566	/nfs/dbraw/zinc/11/45/66/717114566.db2.gz	ZAIARNDRCMAJJA-PSTSRGLJSA-N	2	0	466.622	3.450	1	30		JGEFRP
C[C@@H]1C[N@+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N@+]4(C)CCO[C@H](C)C4)cc3)cc2)CCO1	ZINC000253978800	717169447	/nfs/dbraw/zinc/16/94/47/717169447.db2.gz	ZAIARNDRCMAJJA-IKTNGCAPSA-N	2	0	466.622	3.450	1	30		JGEFRP
C[C@@H]1C[N@+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N@@+]4(C)CCO[C@H](C)C4)cc3)cc2)CCO1	ZINC000253978805	717169510	/nfs/dbraw/zinc/16/95/10/717169510.db2.gz	ZAIARNDRCMAJJA-UIIUTPAESA-N	2	0	466.622	3.450	1	30		JGEFRP
C[N+](C)(CC#CCN1CCCC1=O)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O	ZINC000013679130	562983995	/nfs/dbraw/zinc/98/39/95/562983995.db2.gz	SRZGXCZKEBUAKS-UHFFFAOYSA-N	2	0	496.696	3.012	1	30		JGEFRP
CCC[NH+]1CCN(c2nc3ccc(/[NH+]=C(\C)N(C)C)cc3nc2N2CC[NH+](CCC)CC2)CC1	ZINC000053257464	563205464	/nfs/dbraw/zinc/20/54/64/563205464.db2.gz	LLUOISSKBLGILA-SZXQPVLSSA-N	3	0	466.678	3.305	1	30		JGEFRP
COc1ccc2c(c1)/C(=N\OCC[NH+]1CCCC1)c1c-2c(N2CC[NH2+]CC2)nc2ccccc12	ZINC000059202047	563208908	/nfs/dbraw/zinc/20/89/08/563208908.db2.gz	BVRIMJHZCNXUKZ-URGPHPNLSA-N	2	0	457.578	3.498	1	30		JGEFRP
C[C@@H]1C[N@+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N@+]4(C)CCO[C@@H](C)C4)cc3)cc2)CCO1	ZINC000253978804	717169337	/nfs/dbraw/zinc/16/93/37/717169337.db2.gz	ZAIARNDRCMAJJA-SADWXVNCSA-N	2	0	466.622	3.450	1	30		JGEFRP
CC[NH+](CC)CCNC(=O)c1ccc(COC[C@@H](C[NH2+]CC(C)(C)S)NCC(C)(C)S)cc1	ZINC000026145586	563022258	/nfs/dbraw/zinc/02/22/58/563022258.db2.gz	VZKCMDJTIBMUGN-JOCHJYFZSA-N	2	0	498.803	3.239	1	30		JGEFRP
C[C@@H]1C[N@+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N@@+]4(C)CCO[C@@H](C)C4)cc3)cc2)CCO1	ZINC000253978802	717169541	/nfs/dbraw/zinc/16/95/41/717169541.db2.gz	ZAIARNDRCMAJJA-NXKSUSBYSA-N	2	0	466.622	3.450	1	30		JGEFRP
C[N+](C)(CC#CCOc1ccon1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O	ZINC000013679135	562983994	/nfs/dbraw/zinc/98/39/94/562983994.db2.gz	UJRLCHPHOFDGCR-UHFFFAOYSA-N	2	0	496.652	3.456	1	30		JGEFRP
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]	ZINC000043845887	563171133	/nfs/dbraw/zinc/17/11/33/563171133.db2.gz	KJOIXGYPGBBKHG-YADHBBJMSA-N	2	0	466.715	3.176	1	30		JGEFRP
C[C@@H]1C[N+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N+]4(C)CCO[C@@H](C)C4)cc3)cc2)CCO1	ZINC000027648451	717114608	/nfs/dbraw/zinc/11/46/08/717114608.db2.gz	ZAIARNDRCMAJJA-XICVLRSMSA-N	2	0	466.622	3.450	1	30		JGEFRP
C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O	ZINC000078938937	717135242	/nfs/dbraw/zinc/13/52/42/717135242.db2.gz	YAIIIRVTWFRIIK-UHFFFAOYSA-N	2	0	498.668	3.140	1	30	in-vitro	JGEFRP
CC[NH+](CC)CCNC(=O)c1ccc(COC[C@H](C[NH2+]CC(C)(C)S)NCC(C)(C)S)cc1	ZINC000026145593	563022217	/nfs/dbraw/zinc/02/22/17/563022217.db2.gz	VZKCMDJTIBMUGN-QFIPXVFZSA-N	2	0	498.803	3.239	1	30		JGEFRP
O=C(CCCCC(=O)NCCC[NH2+]CCCC[NH2+]Cc1ccccc1-c1ccccc1)NO	ZINC000029053821	563093281	/nfs/dbraw/zinc/09/32/81/563093281.db2.gz	PAFAAGHUEHQWPS-UHFFFAOYSA-N	2	0	454.615	3.385	1	30		JGEFRP
O=C(CCCCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCSc1ccccc1)NO	ZINC000029052695	563093088	/nfs/dbraw/zinc/09/30/88/563093088.db2.gz	FOMJBXUADDDUCW-UHFFFAOYSA-N	2	0	452.665	3.090	1	30		JGEFRP
C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc[n+](C)c4)cc3)cc2)c1	ZINC000031430109	563108052	/nfs/dbraw/zinc/10/80/52/563108052.db2.gz	BKKKAWUFFYNYKO-UHFFFAOYSA-P	2	0	467.529	3.477	1	30		JGEFRP
C=CC[N@H+]1CC[C@H](Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(N)=[NH2+])CC4)C(=O)OCC)cc2)C1	ZINC000013782218	562992396	/nfs/dbraw/zinc/99/23/96/562992396.db2.gz	LXPHZHBUHUZDRJ-LOSJGSFVSA-N	2	0	478.593	3.260	1	30		JGEFRP
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]	ZINC000043845889	563171088	/nfs/dbraw/zinc/17/10/88/563171088.db2.gz	KJOIXGYPGBBKHG-VXKWHMMOSA-N	2	0	466.715	3.176	1	30		JGEFRP
C(=CN=NC1=[NH+]CCN1)Cc1c2ccccc2c(CC=CN=NC2=[NH+]CCN2)c2ccccc21	ZINC000027559379	563046632	/nfs/dbraw/zinc/04/66/32/563046632.db2.gz	GPRLXYJCIXNIEZ-KNJGJBEISA-N	2	0	450.550	3.089	1	30		JGEFRP