smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)[C@H](C(=O)OC)CC(=O)N3OCCOC)CC1	ZINC000072124107	558502552	/nfs/dbraw/zinc/50/25/52/558502552.db2.gz	FDVUNRCNKLNYOK-UXHICEINSA-N	1	0	420.550	2.723	10	30		HFEERO
COCCN1C(=O)C[C@@H](C[NH2+]Cc2cc(C#N)cs2)[C@@H]1c1cnn(C(C)C)c1	ZINC000328607100	569418785	/nfs/dbraw/zinc/41/87/85/569418785.db2.gz	UMMHNGPREXVZKX-OXJNMPFZSA-N	1	0	401.536	2.723	10	30		HFEERO
C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)[C@@H](C(=O)OC)CC(=O)N3OCCOC)CC1	ZINC000072124108	558502508	/nfs/dbraw/zinc/50/25/08/558502508.db2.gz	FDVUNRCNKLNYOK-WOJBJXKFSA-N	1	0	420.550	2.723	10	30		HFEERO
COc1ccc(C#N)cc1C[NH+]1CCC(OC)(c2nc(-c3cnccn3)no2)CC1	ZINC000583615915	560776303	/nfs/dbraw/zinc/77/63/03/560776303.db2.gz	OQRPKRIBXWFZLG-UHFFFAOYSA-N	1	0	406.446	2.545	10	30		HFEERO
C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1cccc3ncccc13)CC2	ZINC000072158622	558544482	/nfs/dbraw/zinc/54/44/82/558544482.db2.gz	MFVXORKVFBYFQI-LJQANCHMSA-N	1	0	409.486	2.709	10	30		HFEERO
C[C@@H]([C@@H](O)c1ccc(O)cc1)[NH+]1CCC(OS(C)(=O)=O)(c2ccccc2)CC1	ZINC000095914984	568720231	/nfs/dbraw/zinc/72/02/31/568720231.db2.gz	IHCUDTISNOPKBG-OXJNMPFZSA-N	1	0	405.516	2.782	10	30		HFEERO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000033821821	518878506	/nfs/dbraw/zinc/87/85/06/518878506.db2.gz	CEBPPLHARXWWJP-NAZDKBRTSA-N	1	0	413.477	2.698	10	30		HFEERO
C[C@H](NC(=S)N/N=C1\C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3)c1ccccc1	ZINC000020551401	525276227	/nfs/dbraw/zinc/27/62/27/525276227.db2.gz	VWNDNANXOHJXTC-PSWJZVBSSA-N	1	0	419.598	2.767	10	30		HFEERO
COc1ccccc1NC(=S)N/N=C1\C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3	ZINC000020275040	558353617	/nfs/dbraw/zinc/35/36/17/558353617.db2.gz	OZQRHBJZLVHTBP-NJNXFGOHSA-N	1	0	421.570	2.537	10	30		HFEERO
CC(C)(C)[NH2+]C[C@H](O)COc1cccc2[nH]c(C#N)c(I)c21	ZINC000002559952	560187830	/nfs/dbraw/zinc/18/78/30/560187830.db2.gz	JBLUMBNIBNHRSO-JTQLQIEISA-N	1	0	413.259	2.772	10	30	in-vitro	HFEERO
CC(C)(O)C#Cc1ccc(CN2CC[N@H+](CCc3ccccc3)[C@H](CCO)C2)s1	ZINC000038149463	519330569	/nfs/dbraw/zinc/33/05/69/519330569.db2.gz	CNUQDVNTCHLETJ-OAQYLSRUSA-N	1	0	412.599	2.982	10	30		HFEERO
Cc1cccc(NC(=S)N/N=C2\C3CN4CC2(c2ccccc2)C[N@H+](C3)CC4)c1	ZINC000020408321	558360645	/nfs/dbraw/zinc/36/06/45/558360645.db2.gz	KKVVZYDJEJIJML-NJNXFGOHSA-N	1	0	405.571	2.836	10	30		HFEERO
C#CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccccc2)=NO1	ZINC000169677974	569126705	/nfs/dbraw/zinc/12/67/05/569126705.db2.gz	UECFPFUEBHACTF-GGAORHGYSA-N	1	0	408.498	2.701	10	30		HFEERO
C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccccc2)=NO1	ZINC000036146983	518304968	/nfs/dbraw/zinc/30/49/68/518304968.db2.gz	UECFPFUEBHACTF-JTHBVZDNSA-N	1	0	408.498	2.701	10	30		HFEERO
CC(C)(C)c1cc(C(=O)C[n+]2ccc(C(=O)NCCO)cc2)cc(C(C)(C)C)c1O	ZINC000026507677	518990367	/nfs/dbraw/zinc/99/03/67/518990367.db2.gz	CVZBFOMTMAGDHL-UHFFFAOYSA-O	1	0	413.538	2.880	10	30		HFEERO
C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccccc2)=NO1	ZINC000036146980	518305882	/nfs/dbraw/zinc/30/58/82/518305882.db2.gz	UECFPFUEBHACTF-GMAHTHKFSA-N	1	0	408.498	2.701	10	30		HFEERO
C#CCOC[C@H](O)C[N@@H+](CCc1nc(-c2cccc(OC)c2)no1)Cc1ccccc1	ZINC000036155292	518311125	/nfs/dbraw/zinc/31/11/25/518311125.db2.gz	FVCQWCCJTUVGNL-OAQYLSRUSA-N	1	0	421.497	2.801	10	30		HFEERO
CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2[nH]c(C#N)c(I)c21	ZINC000002559931	560187838	/nfs/dbraw/zinc/18/78/38/560187838.db2.gz	JBLUMBNIBNHRSO-SNVBAGLBSA-N	1	0	413.259	2.772	10	30	in-vitro	HFEERO
S=C(N/N=C1\C2CN3CC1(Cc1ccccc1)C[N@H+](C2)CC3)Nc1ccccc1	ZINC000103548827	559156300	/nfs/dbraw/zinc/15/63/00/559156300.db2.gz	VCTNOKWGKYQUJQ-NJNXFGOHSA-N	1	0	405.571	2.819	10	30		HFEERO
C#CCOC[C@@H](O)C[N@@H+](CCc1nc(-c2cccc(OC)c2)no1)Cc1ccccc1	ZINC000036155289	518299428	/nfs/dbraw/zinc/29/94/28/518299428.db2.gz	FVCQWCCJTUVGNL-NRFANRHFSA-N	1	0	421.497	2.801	10	30		HFEERO
C[C@@H](NC(=S)N/N=C1\C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3)c1ccccc1	ZINC000020551399	525386015	/nfs/dbraw/zinc/38/60/15/525386015.db2.gz	VWNDNANXOHJXTC-PBURJXKYSA-N	1	0	419.598	2.767	10	30		HFEERO
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1cccc3ncccc13)CC2	ZINC000072158621	518998695	/nfs/dbraw/zinc/99/86/95/518998695.db2.gz	MFVXORKVFBYFQI-IBGZPJMESA-N	1	0	409.486	2.709	10	30		HFEERO
C#CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccccc2)=NO1	ZINC000104983252	560859023	/nfs/dbraw/zinc/85/90/23/560859023.db2.gz	UECFPFUEBHACTF-FYYLOGMGSA-N	1	0	408.498	2.701	10	30		HFEERO
Cc1cc([N+](=O)[O-])nn1CC(=O)ONC(=[NH2+])c1ccc(OCc2ccccc2)cc1	ZINC000020353692	558357057	/nfs/dbraw/zinc/35/70/57/558357057.db2.gz	JQQXGZSEGLMYDS-UHFFFAOYSA-N	1	0	409.402	2.542	10	30		HFEERO