smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1N=NCN=Nc1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000005496112	552503673	/nfs/dbraw/zinc/50/36/73/552503673.db2.gz	RQVAPAGNJURXBL-XJNJHOSPSA-N	-2	0	534.441	2.153	40	30		KEEBRL
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@@H]2O	ZINC000008585925	553080473	/nfs/dbraw/zinc/08/04/73/553080473.db2.gz	DRYDKQOPVBDZMQ-MVOCVOKOSA-N	-2	0	638.578	2.164	40	30	in-vitro	KEEBRL
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@H](C)[C@@H]2O	ZINC000008585932	553080747	/nfs/dbraw/zinc/08/07/47/553080747.db2.gz	DRYDKQOPVBDZMQ-BCOCQYLDSA-N	-2	0	638.578	2.164	40	30	biogenic,in-vitro	KEEBRL
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@H](C)[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@H](C)[C@@H]2O	ZINC000008585933	553080772	/nfs/dbraw/zinc/08/07/72/553080772.db2.gz	DRYDKQOPVBDZMQ-JKTHDUNSSA-N	-2	0	638.578	2.164	40	30	in-vitro	KEEBRL
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@H](C)[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@@H]2O	ZINC000008585934	553080753	/nfs/dbraw/zinc/08/07/53/553080753.db2.gz	DRYDKQOPVBDZMQ-GZJWRCBXSA-N	-2	0	638.578	2.164	40	30	in-vitro	KEEBRL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-]	ZINC000095736089	553711323	/nfs/dbraw/zinc/71/13/23/553711323.db2.gz	RKNMXKUOQDDLGF-POVUZCFVSA-N	-4	0	672.653	2.470	40	30		KEEBRL
Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c([O-])c2ccccc21	ZINC000100353747	554332587	/nfs/dbraw/zinc/33/25/87/554332587.db2.gz	AHRCRQNNHVCDIM-UHFFFAOYSA-N	-2	0	530.251	2.125	40	30		KEEBRL
COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1N=NCN=Nc1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000104227660	571377552	/nfs/dbraw/zinc/37/75/52/571377552.db2.gz	RQVAPAGNJURXBL-IMSHJVLSSA-N	-2	0	534.441	2.153	40	30		KEEBRL
COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1N=NCN=Nc1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000104227663	571377486	/nfs/dbraw/zinc/37/74/86/571377486.db2.gz	RQVAPAGNJURXBL-HFOZLDNJSA-N	-2	0	534.441	2.153	40	30		KEEBRL
COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1N=NCN=Nc1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000104227669	571377482	/nfs/dbraw/zinc/37/74/82/571377482.db2.gz	RQVAPAGNJURXBL-TYSKPVBCSA-N	-2	0	534.441	2.153	40	30		KEEBRL
CCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC	ZINC000150339861	571457686	/nfs/dbraw/zinc/45/76/86/571457686.db2.gz	HSKNPGLBSRRIJC-ZYZXRLFHSA-N	-3	0	694.645	2.380	40	30	in-vitro	KEEBRL
CCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC	ZINC000150339862	571457672	/nfs/dbraw/zinc/45/76/72/571457672.db2.gz	HSKNPGLBSRRIJC-YMENMQTDSA-N	-3	0	694.645	2.380	40	30	in-vitro	KEEBRL
Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C)C(=O)C(CN(CC(=O)[O-])CC(=O)[O-])=C2C)c(C)c(CN(CC(=O)[O-])CC(=O)[O-])c1O	ZINC000150345394	571459934	/nfs/dbraw/zinc/45/99/34/571459934.db2.gz	RCAAHHBPFMCSEF-SXBRIOAWSA-N	-5	0	700.719	2.346	40	30		KEEBRL
Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C)C(=O)C(CN(CC(=O)[O-])CC(=O)[O-])=C2C)c(C)c(CN(CC(=O)[O-])CC(=O)[O-])c1O	ZINC000150345396	571459873	/nfs/dbraw/zinc/45/98/73/571459873.db2.gz	RCAAHHBPFMCSEF-UQRQXUALSA-N	-5	0	700.719	2.346	40	30		KEEBRL
CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000252694508	572281778	/nfs/dbraw/zinc/28/17/78/572281778.db2.gz	LPLVUJXQOOQHMX-QIINBALLSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000252694509	572281707	/nfs/dbraw/zinc/28/17/07/572281707.db2.gz	LPLVUJXQOOQHMX-REHCIZEKSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000257198910	572306118	/nfs/dbraw/zinc/30/61/18/572306118.db2.gz	LPLVUJXQOOQHMX-HGBVMRIOSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000257198912	572306106	/nfs/dbraw/zinc/30/61/06/572306106.db2.gz	LPLVUJXQOOQHMX-WTDSRYJUSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000261494545	1066359478	/nfs/dbraw/zinc/35/94/78/1066359478.db2.gz	LPLVUJXQOOQHMX-BZPYUXIYSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000261494546	1066359460	/nfs/dbraw/zinc/35/94/60/1066359460.db2.gz	LPLVUJXQOOQHMX-IVDUGQBVSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000263583469	572113951	/nfs/dbraw/zinc/11/39/51/572113951.db2.gz	LPLVUJXQOOQHMX-OPEAFZANSA-N	-3	0	822.942	2.246	40	30	biogenic,in-vitro	KEEBRL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000263583470	572114057	/nfs/dbraw/zinc/11/40/57/572114057.db2.gz	LPLVUJXQOOQHMX-RNVKLSJWSA-N	-3	0	822.942	2.246	40	30	biogenic,in-vitro	KEEBRL
CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	ZINC000301054318	572142629	/nfs/dbraw/zinc/14/26/29/572142629.db2.gz	LPLVUJXQOOQHMX-BZJSKBFQSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	ZINC000301054319	572142646	/nfs/dbraw/zinc/14/26/46/572142646.db2.gz	LPLVUJXQOOQHMX-ONJMGBCCSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000301054320	572142551	/nfs/dbraw/zinc/14/25/51/572142551.db2.gz	LPLVUJXQOOQHMX-RTHXUKHVSA-N	-3	0	822.942	2.246	40	30		KEEBRL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000301054321	572142653	/nfs/dbraw/zinc/14/26/53/572142653.db2.gz	LPLVUJXQOOQHMX-YLDIJXOBSA-N	-3	0	822.942	2.246	40	30		KEEBRL
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2cc(Br)cc([N+](=O)[O-])c2[O-])cc1	ZINC000408720649	1066389291	/nfs/dbraw/zinc/38/92/91/1066389291.db2.gz	BAGMTVQNECSBNT-ZBKNUEDVSA-N	-2	0	500.273	2.426	40	30		KEEBRL
C#CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409096826	1066402351	/nfs/dbraw/zinc/40/23/51/1066402351.db2.gz	LFUPQSREWMNXTL-UHFFFAOYSA-N	-2	0	551.046	2.485	40	30		KEEBRL
CC(=O)N=C1C=CC(=NN=C2C=C3C(=O)C=C(NC(=O)Nc4ccc5c(c4)CC(S(=O)(=O)[O-])C(N=Nc4ccccc4)=C5[O-])C=C3C=C2S(=O)(=O)[O-])C=C1	ZINC000409415835	1066417056	/nfs/dbraw/zinc/41/70/56/1066417056.db2.gz	QMDKTZIKKZUFAB-UHFFFAOYSA-N	-3	0	769.774	2.155	40	30		KEEBRL
C=CS(=O)(=O)c1cccc(N2C(=O)c3cc(S(=O)(=O)[O-])cc4c(N)c(S(=O)(=O)[O-])cc(c43)C2=O)c1	ZINC000409415877	1066214437	/nfs/dbraw/zinc/21/44/37/1066214437.db2.gz	QFRPKTZPMNNLFG-UHFFFAOYSA-P	-2	0	539.545	2.191	40	30		KEEBRL