smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCCC(=O)Nc1ccc2c(cc3c(=O)n4c(cc5cc(NC(=O)CCC[NH+](C)C)ccc54)c(=O)n32)c1	ZINC000001487983	561676056	/nfs/dbraw/zinc/67/60/56/561676056.db2.gz	JLDUNOARJRAVQP-UHFFFAOYSA-N	2	0	542.640	3.217	1	5		KGBFRP
C[N+](C)(CCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O	ZINC000013795096	561729952	/nfs/dbraw/zinc/72/99/52/561729952.db2.gz	LJNAIFFAZJNTJT-UHFFFAOYSA-N	2	0	520.674	3.292	1	5		KGBFRP
C[NH+](C)CCCOc1c(I)cc(CC[N+](C)(C)C)cc1I	ZINC000014824597	717111224	/nfs/dbraw/zinc/11/12/24/717111224.db2.gz	SVKXSZMFYIKIIW-UHFFFAOYSA-N	2	0	517.213	3.475	1	5		KGBFRP
O=C(CC[NH+]1CCCC[C@@H]1CO)Nc1ccc2[nH]c3cc(NC(=O)CC[N@H+]4CCCC[C@H]4CO)ccc3c(=O)c2c1	ZINC000028384901	561920936	/nfs/dbraw/zinc/92/09/36/561920936.db2.gz	RTJRWXWBRNWGAK-RPWUZVMVSA-N	2	0	563.699	3.032	1	5		KGBFRP
O=C(CC[NH+]1CCCC[C@@H]1CO)Nc1ccc2[nH]c3cc(NC(=O)CC[N@H+]4CCCC[C@@H]4CO)ccc3c(=O)c2c1	ZINC000028384907	561920986	/nfs/dbraw/zinc/92/09/86/561920986.db2.gz	RTJRWXWBRNWGAK-DNQXCXABSA-N	2	0	563.699	3.032	1	5		KGBFRP
C[N+](C)(C)CCn1c(=O)c2ccc3c4ccc5c(=O)n(CC[N+](C)(C)C)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	ZINC000028640642	561942956	/nfs/dbraw/zinc/94/29/56/561942956.db2.gz	MZJUSVMYYWXMIX-UHFFFAOYSA-N	2	0	562.670	3.375	1	5		KGBFRP
CC(C)[NH2+]CCNCn1c(=O)c2ccc3c4ccc5c(=O)n(CNCC[NH2+]C(C)C)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	ZINC000029133672	562003669	/nfs/dbraw/zinc/00/36/69/562003669.db2.gz	KNANNKXPVHDOBJ-UHFFFAOYSA-N	2	0	618.738	3.053	1	5		KGBFRP
C[NH+](C)CCC[NH2+]CCn1c(=O)c2ccc3c4ccc5c(=O)n(CC[NH2+]CCC[NH+](C)C)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	ZINC000029133719	562003688	/nfs/dbraw/zinc/00/36/88/562003688.db2.gz	YLMVKAYBIDUXHN-UHFFFAOYSA-N	4	0	646.792	3.046	1	5		KGBFRP
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccnc2C1=O)CCCN1C(=O)c2ccccc2C1=O	ZINC000029205382	562005018	/nfs/dbraw/zinc/00/50/18/562005018.db2.gz	AXTLQKNBXADTQT-UHFFFAOYSA-N	2	0	549.716	3.467	1	5		KGBFRP
C[C@H]1C(=O)N(CCC[N+](C)(C)CCCCCCC[N+](C)(C)CCCN2C(=O)[C@@H](C)[C@H](C)C2=O)C(=O)[C@@H]1C	ZINC000029206511	562005216	/nfs/dbraw/zinc/00/52/16/562005216.db2.gz	SYELZQLLNMWKKQ-IHHOGKELSA-N	2	0	522.775	3.152	1	5		KGBFRP
C=C1[NH2+]C(=C)C(C(=O)OCC[NH+](C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCNC(=O)c1cccnc1	ZINC000038154207	562067858	/nfs/dbraw/zinc/06/78/58/562067858.db2.gz	LLSCGYJBRFPVJX-BSSRNLCFSA-N	2	0	537.573	3.143	1	5		KGBFRP
C=C1[NH2+]C(=C)C(C(=O)OCC[NH+](C)C)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCNC(=O)c1cccnc1	ZINC000038154208	562067852	/nfs/dbraw/zinc/06/78/52/562067852.db2.gz	LLSCGYJBRFPVJX-GUNDDFSMSA-N	2	0	537.573	3.143	1	5		KGBFRP
COc1ccccc1C[NH2+]CCCn1c(=O)c2ccc3c(=O)n(CCC[NH2+]Cc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34	ZINC000049723161	562672989	/nfs/dbraw/zinc/67/29/89/562672989.db2.gz	VZNYTHOXJDQFEC-UHFFFAOYSA-N	2	0	620.706	3.443	1	5		KGBFRP
CC[NH+](CC)CCNC(=O)c1nnc(C(=O)NCC[NH+](CC)CC)c2c3cc4c(C)cc(=O)oc4c(C)c3oc21	ZINC000058540791	562698868	/nfs/dbraw/zinc/69/88/68/562698868.db2.gz	PBKHUFZROXDULL-UHFFFAOYSA-N	2	0	550.660	3.242	1	5		KGBFRP
C[NH+](C)CCCNc1nc(NCCc2ccc([N+](=O)[O-])cc2)nc(NCCc2ccc([N+](=O)[O-])cc2)[nH+]1	ZINC000073200556	562736171	/nfs/dbraw/zinc/73/61/71/562736171.db2.gz	XJQCPLPOXZGDEB-UHFFFAOYSA-N	2	0	509.571	3.361	1	5		KGBFRP
O=C1[C@H]2[C@@H]3CCC[N@@H+]3[C@@H](c3cc(-c4ccc(Cl)s4)on3)[C@H]2C(=O)N1CCC[N+]1(CCO)CCCC1	ZINC000098209622	717141908	/nfs/dbraw/zinc/14/19/08/717141908.db2.gz	NGWQPUFWVMNLQW-ZMVGRULKSA-N	2	0	520.075	3.170	1	5	in-vitro	KGBFRP
[NH3+]CCOCCOCCOCCOc1ccc2c(C[NH+]3CCC(CO)CC3)cc3cc4c(cc3c2c1)OCO4	ZINC000103249609	562820157	/nfs/dbraw/zinc/82/01/57/562820157.db2.gz	RTFFLAMOIJDWQB-UHFFFAOYSA-N	2	0	540.657	3.313	1	5		KGBFRP
CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3CCN1CCN(CC[N+]2(C(=O)CN)CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1	ZINC000195044506	717157852	/nfs/dbraw/zinc/15/78/52/717157852.db2.gz	LJLLQFBLLBGTOU-ZGCXINCGSA-O	2	0	708.972	3.240	1	5		KGBFRP
COc1cc(C=C(C(=O)OCC[N+](C)(C)C)/C(=C\c2cc(OC)c(O)c(OC)c2)C(=O)OCC[N+](C)(C)C)cc(OC)c1O	ZINC000238789732	717163773	/nfs/dbraw/zinc/16/37/73/717163773.db2.gz	PLLKAFOUNLZIND-UHFFFAOYSA-P	2	0	618.724	3.098	1	5		KGBFRP
C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@H]1C[C@@H]32)[C@]54O)N1c2ccccc2[C@]23CC[N@@+]4(C)C/C(=C/CO)[C@H](C[C@@H]24)[C@H]6[C@]13O	ZINC000255215257	717170947	/nfs/dbraw/zinc/17/09/47/717170947.db2.gz	HHEKDCHARRISGV-GJSYFIEESA-N	2	0	632.849	3.246	1	5		KGBFRP
C[N+](C)(CCN=c1ccc(=NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c(=O)c3ccccc3c(=O)c1=2)Cc1ccc([N+](=O)[O-])cc1	ZINC000377850277	562896534	/nfs/dbraw/zinc/89/65/34/562896534.db2.gz	NQSCEKXFUMEAGL-UHFFFAOYSA-N	2	0	650.736	3.332	1	5		KGBFRP
O=C(CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)NCCC[NH2+]CCCC[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000473135272	562900663	/nfs/dbraw/zinc/90/06/63/562900663.db2.gz	NSRMBSSIRRRDFQ-QIKUIUABSA-N	2	0	619.763	3.464	1	5		KGBFRP