smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@H]1C[C@@H](c2nc(C)no2)[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000190161493	509977333	/nfs/dbraw/zinc/97/73/33/509977333.db2.gz	PWHOWXOJDSOQRU-YPMHNXCESA-N	0	2	368.777	2.607	10	10		FFCELN
CO[C@@H]1C[C@@H](c2nc(C)no2)[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000190161493	509977343	/nfs/dbraw/zinc/97/73/43/509977343.db2.gz	PWHOWXOJDSOQRU-YPMHNXCESA-N	0	2	368.777	2.607	10	10		FFCELN
COc1ccc(-c2cc3ccc(O)c(C[N@H+](C)CC(=O)[O-])c3oc2=O)cc1	ZINC000094993378	209018908	/nfs/dbraw/zinc/01/89/08/209018908.db2.gz	VYJSEWPZIGZBNO-UHFFFAOYSA-N	0	2	369.373	2.691	10	10		FFCELN
COc1ccc(-c2cc3ccc(O)c(C[N@@H+](C)CC(=O)[O-])c3oc2=O)cc1	ZINC000094993378	209018910	/nfs/dbraw/zinc/01/89/10/209018910.db2.gz	VYJSEWPZIGZBNO-UHFFFAOYSA-N	0	2	369.373	2.691	10	10		FFCELN
COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1O	ZINC000001192504	132380872	/nfs/dbraw/zinc/38/08/72/132380872.db2.gz	VMWGZKPCTNEYLL-FMIVXFBMSA-N	0	2	368.345	2.916	10	10		FFCELN
O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCO[C@H](c3nccs3)C2)c1[O-]	ZINC000092831458	508104244	/nfs/dbraw/zinc/10/42/44/508104244.db2.gz	YXGCKTVDDWFKKO-LBPRGKRZSA-N	0	2	355.803	2.984	10	10		FFCELN
O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCO[C@H](c3nccs3)C2)c1[O-]	ZINC000092831458	508104245	/nfs/dbraw/zinc/10/42/45/508104245.db2.gz	YXGCKTVDDWFKKO-LBPRGKRZSA-N	0	2	355.803	2.984	10	10		FFCELN
C[C@]12CCC[C@H](O1)c1c(O)c3c(cc1O2)C(=O)c1cc(O)cc(O)c1C3=O	ZINC000006067604	506466046	/nfs/dbraw/zinc/46/60/46/506466046.db2.gz	RYFFZJHGQCKWMV-YUNKPMOVSA-N	0	2	368.341	2.929	10	10	in-vitro	FFCELN
CO[C@H]1C[C@H](c2nc(C)no2)[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000190161470	509976845	/nfs/dbraw/zinc/97/68/45/509976845.db2.gz	PWHOWXOJDSOQRU-WCQYABFASA-N	0	2	368.777	2.607	10	10		FFCELN
CO[C@H]1C[C@H](c2nc(C)no2)[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000190161470	509976849	/nfs/dbraw/zinc/97/68/49/509976849.db2.gz	PWHOWXOJDSOQRU-WCQYABFASA-N	0	2	368.777	2.607	10	10		FFCELN
CCn1cc([C@@H]2C[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)cn1	ZINC000191715894	510800301	/nfs/dbraw/zinc/80/03/01/510800301.db2.gz	GVCHUVPXGPBXGW-HNNXBMFYSA-N	0	2	366.805	2.744	10	10		FFCELN
CCn1cc([C@@H]2C[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)cn1	ZINC000191715894	510800307	/nfs/dbraw/zinc/80/03/07/510800307.db2.gz	GVCHUVPXGPBXGW-HNNXBMFYSA-N	0	2	366.805	2.744	10	10		FFCELN
COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(N(C)C)cc1)c2=O	ZINC000073660850	522186987	/nfs/dbraw/zinc/18/69/87/522186987.db2.gz	IPHKRBJJINPTOB-UHFFFAOYSA-N	0	2	369.446	2.586	10	10		FFCELN
CCn1cc([C@H]2C[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)cn1	ZINC000191715908	510800443	/nfs/dbraw/zinc/80/04/43/510800443.db2.gz	GVCHUVPXGPBXGW-OAHLLOKOSA-N	0	2	366.805	2.744	10	10		FFCELN
CCn1cc([C@H]2C[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)cn1	ZINC000191715908	510800448	/nfs/dbraw/zinc/80/04/48/510800448.db2.gz	GVCHUVPXGPBXGW-OAHLLOKOSA-N	0	2	366.805	2.744	10	10		FFCELN
COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(O)c3)C2=O)c1	ZINC000001192865	132381030	/nfs/dbraw/zinc/38/10/30/132381030.db2.gz	KSDQGIUHKZNNLB-RIYZIHGNSA-N	0	2	368.345	2.916	10	10		FFCELN
CC[C@@H](C)Nc1ccc(N)c2c1C(=O)c1c(O)ccc([N+](=O)[O-])c1C2=O	ZINC000038612156	506440774	/nfs/dbraw/zinc/44/07/74/506440774.db2.gz	WQNHLAKNRJAPAL-MRVPVSSYSA-N	0	2	355.350	2.868	10	10		FFCELN
CSc1ccccc1N=Nc1c(=O)[nH][nH]c1C1CCN(C(C)=O)CC1	ZINC000253928407	222997600	/nfs/dbraw/zinc/99/76/00/222997600.db2.gz	BUCGYWVFAPDJSR-MRXNPFEDSA-N	0	2	359.455	2.605	10	10		FFCELN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(O)c1	ZINC000101395372	222272874	/nfs/dbraw/zinc/27/28/74/222272874.db2.gz	PSYSCVNDSMOHOI-NTEUORMPSA-N	0	2	357.753	2.624	10	10		FFCELN
O=C([O-])C[C@@H]1CSCC[N@H+]1Cc1cc(Br)cc(F)c1O	ZINC000715771003	977782752	/nfs/dbraw/zinc/78/27/52/977782752.db2.gz	QTSQRZRJEZWEER-SNVBAGLBSA-N	0	2	364.236	2.686	10	10		FFCELN
O=C([O-])C[C@@H]1CSCC[N@@H+]1Cc1cc(Br)cc(F)c1O	ZINC000715771003	977782759	/nfs/dbraw/zinc/78/27/59/977782759.db2.gz	QTSQRZRJEZWEER-SNVBAGLBSA-N	0	2	364.236	2.686	10	10		FFCELN
O=C([O-])C[C@H]1CSCC[N@H+]1Cc1cc(Br)cc(F)c1O	ZINC000715771000	977783324	/nfs/dbraw/zinc/78/33/24/977783324.db2.gz	QTSQRZRJEZWEER-JTQLQIEISA-N	0	2	364.236	2.686	10	10		FFCELN
O=C([O-])C[C@H]1CSCC[N@@H+]1Cc1cc(Br)cc(F)c1O	ZINC000715771000	977783331	/nfs/dbraw/zinc/78/33/31/977783331.db2.gz	QTSQRZRJEZWEER-JTQLQIEISA-N	0	2	364.236	2.686	10	10		FFCELN
CC[C@H](C)Nc1ccc(N)c2c1C(=O)c1c(O)ccc([N+](=O)[O-])c1C2=O	ZINC000038612157	205041046	/nfs/dbraw/zinc/04/10/46/205041046.db2.gz	WQNHLAKNRJAPAL-QMMMGPOBSA-N	0	2	355.350	2.868	10	10		FFCELN
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccco1	ZINC000006220438	506473165	/nfs/dbraw/zinc/47/31/65/506473165.db2.gz	RNUHOCBGZSFLBT-WQLSENKSSA-N	0	2	361.151	2.709	10	10		FFCELN
O=[N+]([O-])c1ccc(O)c(CNc2nnc([C@H]3Cc4ccccc4O3)o2)c1	ZINC000181750164	510573334	/nfs/dbraw/zinc/57/33/34/510573334.db2.gz	KVVMHTPJRKKHGG-OAHLLOKOSA-N	0	2	354.322	2.972	10	10		FFCELN
O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCO[C@@H](c3nccs3)C2)c1[O-]	ZINC000092831459	508104180	/nfs/dbraw/zinc/10/41/80/508104180.db2.gz	YXGCKTVDDWFKKO-GFCCVEGCSA-N	0	2	355.803	2.984	10	10		FFCELN
O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCO[C@@H](c3nccs3)C2)c1[O-]	ZINC000092831459	508104183	/nfs/dbraw/zinc/10/41/83/508104183.db2.gz	YXGCKTVDDWFKKO-GFCCVEGCSA-N	0	2	355.803	2.984	10	10		FFCELN
CO[C@@H]1C[C@H](c2nc(C)no2)[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000190161507	509977452	/nfs/dbraw/zinc/97/74/52/509977452.db2.gz	PWHOWXOJDSOQRU-DGCLKSJQSA-N	0	2	368.777	2.607	10	10		FFCELN
CO[C@@H]1C[C@H](c2nc(C)no2)[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000190161507	509977458	/nfs/dbraw/zinc/97/74/58/509977458.db2.gz	PWHOWXOJDSOQRU-DGCLKSJQSA-N	0	2	368.777	2.607	10	10		FFCELN
COc1cccc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c1O	ZINC000083295035	728411916	/nfs/dbraw/zinc/41/19/16/728411916.db2.gz	SFWPGHBRYNGUQO-YRNVUSSQSA-N	0	2	362.744	2.655	10	10		FFCELN
O=C1Nc2ccccc2/C1=C1/C(=O)NN(c2cc(Cl)cc(Cl)c2)C1=O	ZINC000038184403	208201558	/nfs/dbraw/zinc/20/15/58/208201558.db2.gz	WJARWJUNNLIDGE-BUHFOSPRSA-N	0	2	374.183	2.777	10	10		FFCELN
CCc1nnc([C@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)[nH]1	ZINC000129162341	508691732	/nfs/dbraw/zinc/69/17/32/508691732.db2.gz	IXUUYACXIQQGLS-GFCCVEGCSA-N	0	2	357.241	2.953	10	10		FFCELN
CCc1nc([C@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)n[nH]1	ZINC000129162341	508691736	/nfs/dbraw/zinc/69/17/36/508691736.db2.gz	IXUUYACXIQQGLS-GFCCVEGCSA-N	0	2	357.241	2.953	10	10		FFCELN
O=[N+]([O-])c1ccc(O)c(CNc2nnc([C@@H]3Cc4ccccc4O3)o2)c1	ZINC000181750183	510573468	/nfs/dbraw/zinc/57/34/68/510573468.db2.gz	KVVMHTPJRKKHGG-HNNXBMFYSA-N	0	2	354.322	2.972	10	10		FFCELN
COc1cc(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c1O	ZINC000059533383	136132229	/nfs/dbraw/zinc/13/22/29/136132229.db2.gz	HQHLNRKLQBYIGE-JYRVWZFOSA-N	0	2	372.764	2.721	10	10		FFCELN
CO[C@H]1C[C@@H](c2nc(C)no2)[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000190161451	509977040	/nfs/dbraw/zinc/97/70/40/509977040.db2.gz	PWHOWXOJDSOQRU-AAEUAGOBSA-N	0	2	368.777	2.607	10	10		FFCELN
CO[C@H]1C[C@@H](c2nc(C)no2)[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000190161451	509977044	/nfs/dbraw/zinc/97/70/44/509977044.db2.gz	PWHOWXOJDSOQRU-AAEUAGOBSA-N	0	2	368.777	2.607	10	10		FFCELN
COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)OCO3)C1=O	ZINC000001228869	132381304	/nfs/dbraw/zinc/38/13/04/132381304.db2.gz	WPDNBFWVNZUUAA-XYOKQWHBSA-N	0	2	366.329	2.931	10	10		FFCELN
COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(C)on1	ZINC000199064309	509233232	/nfs/dbraw/zinc/23/32/32/509233232.db2.gz	CAXCAIBCRUJBTF-ATVHPVEESA-N	0	2	354.366	2.635	10	10		FFCELN
CCc1nnc([C@@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)[nH]1	ZINC000129162114	508691851	/nfs/dbraw/zinc/69/18/51/508691851.db2.gz	IXUUYACXIQQGLS-LBPRGKRZSA-N	0	2	357.241	2.953	10	10		FFCELN
CCc1nc([C@@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)n[nH]1	ZINC000129162114	508691852	/nfs/dbraw/zinc/69/18/52/508691852.db2.gz	IXUUYACXIQQGLS-LBPRGKRZSA-N	0	2	357.241	2.953	10	10		FFCELN