smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=[NH2+])c1cccc([C@@H]2Oc3ccccc3N(CCCCC[NH+]3[C@@H](C)CCC[C@@H]3C)C2=O)c1	ZINC000027416749	563043595	/nfs/dbraw/zinc/04/35/95/563043595.db2.gz	ULAGMSSZKBSTNR-WOVHNISZSA-N	2	0	462.638	4.922	1	30		JJEFRP
C[NH+]1CCN(c2cc[nH+]c3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(C#N)c4)cc32)CC1	ZINC000045229420	563180783	/nfs/dbraw/zinc/18/07/83/563180783.db2.gz	UREUCXKBRZBXJU-UHFFFAOYSA-N	2	0	463.545	4.564	1	30		JJEFRP
CNC(=[NH2+])c1cccc([C@@H]2Oc3ccccc3N(CCCCC[N@H+]3[C@H](C)CCC[C@@H]3C)C2=O)c1	ZINC000013834506	563001099	/nfs/dbraw/zinc/00/10/99/563001099.db2.gz	ULAGMSSZKBSTNR-UZINWLIJSA-N	2	0	462.638	4.922	1	30		JJEFRP
C=CCNc1nc(NC2CC[NH+](CC(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)[nH+]1	ZINC000013650777	562981532	/nfs/dbraw/zinc/98/15/32/562981532.db2.gz	WFAMAEDEGSELJF-UHFFFAOYSA-N	2	0	469.637	4.776	1	30		JJEFRP
COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1	ZINC000028818135	563080079	/nfs/dbraw/zinc/08/00/79/563080079.db2.gz	LTHPEUUEWQVVRQ-WJOKGBTCSA-N	2	0	496.655	4.735	1	30		JJEFRP
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCC[N@H+](C)C3CCCCC3)cc2C1[N+](C)=O	ZINC000101141158	581098730	/nfs/dbraw/zinc/09/87/30/581098730.db2.gz	XUIDXHPWCWANDZ-KDJFERLWSA-N	2	0	462.590	4.638	1	30		JJEFRP
CCCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000043307817	563169531	/nfs/dbraw/zinc/16/95/31/563169531.db2.gz	YBPVSWMWFFMQSQ-RPWUZVMVSA-N	2	0	452.728	4.641	1	30		JJEFRP
[NH3+]CCCCC[NH+]=C1Nc2ccccc2[C@H](CC(=O)NCc2ccccc2)N1c1ccccc1	ZINC000045337463	563190552	/nfs/dbraw/zinc/19/05/52/563190552.db2.gz	VWVALUBNUMXGMA-SANMLTNESA-N	2	0	455.606	4.851	1	30		JJEFRP
C=CC[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+]([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O	ZINC000040404236	563139827	/nfs/dbraw/zinc/13/98/27/563139827.db2.gz	NJGHPWBZRUJKIQ-MHZLTWQESA-N	2	0	472.677	4.716	1	30		JJEFRP
CCCCCCCCCCCCCCCCS(=O)(=O)NCCCN(CCC[NH3+])CCC[NH3+]	ZINC000043543977	563170283	/nfs/dbraw/zinc/17/02/83/563170283.db2.gz	ILLFWCPMJJCJJY-UHFFFAOYSA-N	2	0	476.816	4.777	1	30		JJEFRP
Cn1c(-c2ccc(C=NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)c[n+]2ccccc12	ZINC000017222042	563013970	/nfs/dbraw/zinc/01/39/70/563013970.db2.gz	ISNMQDICSNHRFU-GKTLAHRSSA-N	2	0	470.580	4.628	1	30		JJEFRP
C=CC[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+]([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O	ZINC000040404239	563139797	/nfs/dbraw/zinc/13/97/97/563139797.db2.gz	NJGHPWBZRUJKIQ-HHHXNRCGSA-N	2	0	472.677	4.716	1	30		JJEFRP
CC[NH+](CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c(OC)c2s1	ZINC000027182491	563040797	/nfs/dbraw/zinc/04/07/97/563040797.db2.gz	MWSHUMGVAPZFAV-UHFFFAOYSA-N	2	0	478.644	4.774	1	30		JJEFRP
C[C@@H]1C[C@]2(C)C(=[NH+]CCC[NH2+]CCCC[NH2+]CCC[NH3+])Nc3ccccc3[C@@H]2N(C)c2ccccc21	ZINC000028567073	563069771	/nfs/dbraw/zinc/06/97/71/563069771.db2.gz	HDCSRUUKMLAMTD-SLTKKEMYSA-N	4	0	490.740	4.900	1	30		JJEFRP
CC[NH+]1CCC(c2cc(C(=O)/C=C/c3ccc(N4CC[NH+](C)CC4)cc3)c(OC)cc2OC)CC1	ZINC000029064262	563094187	/nfs/dbraw/zinc/09/41/87/563094187.db2.gz	DMUXAQUWLHKOOY-DHZHZOJOSA-N	2	0	477.649	4.551	1	30		JJEFRP
CC(=O)CCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CCCC(C)=O)cc2)cc1	ZINC000169333013	717155528	/nfs/dbraw/zinc/15/55/28/717155528.db2.gz	NZMDBQJJSHBDJL-UHFFFAOYSA-N	2	0	494.676	4.610	1	30		JJEFRP
CC(C)NC(=[NH2+])c1ccc2[nH]c(-c3ccc(-c4nc5cc(C(=[NH2+])NC(C)C)ccc5[nH]4)o3)nc2c1	ZINC000027304354	563042418	/nfs/dbraw/zinc/04/24/18/563042418.db2.gz	QBTZTHREQLHETG-UHFFFAOYSA-N	2	0	468.565	4.594	1	30		JJEFRP
C=CC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1	ZINC000013474315	562966685	/nfs/dbraw/zinc/96/66/85/562966685.db2.gz	DWHJINUSNMWELD-UHFFFAOYSA-O	2	0	484.599	4.796	1	30		JJEFRP
Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(N)=[NH2+])cc3)c3cccc(C)c3[nH+]c12	ZINC000026836247	563036568	/nfs/dbraw/zinc/03/65/68/563036568.db2.gz	JCZWMYNMUYQNIV-UHFFFAOYSA-N	2	0	490.633	4.544	1	30		JJEFRP
COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1	ZINC000028818133	563079983	/nfs/dbraw/zinc/07/99/83/563079983.db2.gz	LTHPEUUEWQVVRQ-HKBQPEDESA-N	2	0	496.655	4.735	1	30		JJEFRP
[NH3+]CCCCC[NH+]=C1Nc2ccccc2[C@@H](CC(=O)NCc2ccccc2)N1c1ccccc1	ZINC000045337461	563190489	/nfs/dbraw/zinc/19/04/89/563190489.db2.gz	VWVALUBNUMXGMA-AREMUKBSSA-N	2	0	455.606	4.851	1	30		JJEFRP
CNc1cccc2c1[C@H](C)C[C@]1(C)C(=[NH+]CCC[NH2+]CCCC[NH2+]CCC[NH3+])Nc3ccccc3[C@H]21	ZINC000013678598	562983709	/nfs/dbraw/zinc/98/37/09/562983709.db2.gz	KYHHMZYIGABUMK-BOGJOCPPSA-N	4	0	490.740	4.896	1	30		JJEFRP
CCCCCCCCNC(=O)C[N+](C)(C)CCCC[N+](C)(C)CC(=O)NCCCCCCCC	ZINC000049877573	563204514	/nfs/dbraw/zinc/20/45/14/563204514.db2.gz	GTKILHSEPPMWGH-UHFFFAOYSA-P	2	0	484.814	4.873	1	30		JJEFRP
C[NH+](C)CCNc1cccc(C(=O)/C=C/c2ccc(N3CC[NH+](C)CC3)c(-c3ccccc3)c2)c1	ZINC000028474930	563065932	/nfs/dbraw/zinc/06/59/32/563065932.db2.gz	UOUDSDQTHDJESM-FYWRMAATSA-N	2	0	468.645	4.975	1	30		JJEFRP
C[C@H]1C[C@]2(C)C(=[NH+]CCC[NH2+]CCCC[NH2+]CCC[NH3+])Nc3ccccc3[C@@H]2N(C)c2ccccc21	ZINC000028567075	563069778	/nfs/dbraw/zinc/06/97/78/563069778.db2.gz	HDCSRUUKMLAMTD-TVHSXNCYSA-N	4	0	490.740	4.900	1	30		JJEFRP
CNC(=[NH2+])c1cccc([C@H]2Oc3ccccc3N(CCCCC[N@H+]3[C@H](C)CCC[C@@H]3C)C2=O)c1	ZINC000013834507	563001032	/nfs/dbraw/zinc/00/10/32/563001032.db2.gz	ULAGMSSZKBSTNR-YZIHRLCOSA-N	2	0	462.638	4.922	1	30		JJEFRP
CCCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000043307818	563169509	/nfs/dbraw/zinc/16/95/09/563169509.db2.gz	YBPVSWMWFFMQSQ-ZEQRLZLVSA-N	2	0	452.728	4.641	1	30		JJEFRP