smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1N/C(=N/N=C/c2ccc(Cl)cc2)S/C1=C\c1cc(Br)c([O-])c(Br)c1[O-]	ZINC000003085101	552286137	/nfs/dbraw/zinc/28/61/37/552286137.db2.gz	OCMLWNPXOPVKHE-ALUZDZMUSA-N	-2	3	531.613	4.870	40	30		KJEBHL
Cc1ccc(Nc2nc(N=NCc3cc(Br)c([O-])c(Br)c3[O-])nc(N3CCOCC3)n2)c(Br)c1	ZINC000008386416	552992060	/nfs/dbraw/zinc/99/20/60/552992060.db2.gz	MJPPSSMPCDHQOQ-KIBLKLHPSA-N	-2	3	658.149	4.905	40	30		KJEBHL
Cc1ccc(Nc2nc(=NN=Cc3cc(Br)c([O-])c(Br)c3[O-])nc(N3CCOCC3)[nH]2)c(Br)c1	ZINC000008386416	552992058	/nfs/dbraw/zinc/99/20/58/552992058.db2.gz	MJPPSSMPCDHQOQ-KIBLKLHPSA-N	-2	3	658.149	4.905	40	30		KJEBHL
Cc1ccc(Nc2nc(N=NCc3ccc([O-])c([N+](=O)[O-])c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C	ZINC000036020499	554139347	/nfs/dbraw/zinc/13/93/47/554139347.db2.gz	MUPHZTLCHIVJJG-DHRITJCHSA-N	-2	3	515.490	4.944	40	30		KJEBHL
O=C1N/C(=N\N=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C/c1cc(Br)c([O-])c(Br)c1[O-]	ZINC000100046682	554193856	/nfs/dbraw/zinc/19/38/56/554193856.db2.gz	VUOOWTCSHRQZRN-LFFBBLNUSA-N	-2	3	576.610	4.778	40	30		KJEBHL
CCCC(=O)c1c(O)c(CC2=C([O-])C(C)(C)C(=O)C(=C(C)[O-])C2=O)c([O-])c(CC2C(=O)C(C(C)=O)=C([O-])C(C)(C)C2=O)c1O	ZINC000100073528	554202880	/nfs/dbraw/zinc/20/28/80/554202880.db2.gz	ABMAWOVWVRXUCA-UHFFFAOYSA-N	-4	3	612.628	4.515	40	30	biogenic,in-vitro	KJEBHL
O=P([O-])([O-])CC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)([O-])[O-]	ZINC000100534563	554412037	/nfs/dbraw/zinc/41/20/37/554412037.db2.gz	AOWCCTUCSLSAJQ-BYPYZUCNSA-N	-4	3	586.121	4.865	40	30		KJEBHL
O=P([O-])([O-])CC[C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)([O-])[O-]	ZINC000100534566	554412131	/nfs/dbraw/zinc/41/21/31/554412131.db2.gz	AOWCCTUCSLSAJQ-SCSAIBSYSA-N	-4	3	586.121	4.865	40	30		KJEBHL
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000102051299	1067212058	/nfs/dbraw/zinc/21/20/58/1067212058.db2.gz	JQJHGRIMAFUKRH-FNZWTVRRSA-N	-2	3	537.572	4.839	40	30		KJEBHL
CN(C)N=C1c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2-c2ccc(S(=O)(=O)[N-]c3ccccc3)cc21	ZINC000102415270	1067211989	/nfs/dbraw/zinc/21/19/89/1067211989.db2.gz	WOYVSBJWULPZSI-UHFFFAOYSA-N	-2	3	532.647	4.583	40	30		KJEBHL
Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=NN)c1cc(S(=O)(=O)[N-]c3ccccc3C)ccc1-2	ZINC000102415283	1067211950	/nfs/dbraw/zinc/21/19/50/1067211950.db2.gz	ZWMUZDPLKBFCPJ-UHFFFAOYSA-N	-2	3	532.647	4.597	40	30		KJEBHL
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=NN)c2cc(S(=O)(=O)[N-]c4cccc(C)c4)ccc2-3)c1	ZINC000102415285	1067212615	/nfs/dbraw/zinc/21/26/15/1067212615.db2.gz	RUAJYVRJIVVYHT-UHFFFAOYSA-N	-2	3	532.647	4.597	40	30		KJEBHL
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(C)c1	ZINC000102980413	555187371	/nfs/dbraw/zinc/18/73/71/555187371.db2.gz	ZGWFBRVGHDRQLA-FOKLQQMPSA-N	-2	3	519.923	4.726	40	30		KJEBHL
Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cc(Cl)cc([N+](=O)[O-])c3[O-])c([N+](=O)[O-])c2)c(C)c1	ZINC000102982033	555188449	/nfs/dbraw/zinc/18/84/49/555188449.db2.gz	QMHWCWBUUQVGPH-FOKLQQMPSA-N	-2	3	519.923	4.726	40	30		KJEBHL
Cc1ccc([N-]S(=O)(=O)c2ccc(NN=Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])c([N+](=O)[O-])c2)c(C)c1	ZINC000102982033	555188448	/nfs/dbraw/zinc/18/84/48/555188448.db2.gz	QMHWCWBUUQVGPH-FOKLQQMPSA-N	-2	3	519.923	4.726	40	30		KJEBHL
CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-])c1ccc2ccccc2c1[O-]	ZINC000102982407	555188790	/nfs/dbraw/zinc/18/87/90/555188790.db2.gz	SADPVNASTWVQCW-CVKSISIWSA-N	-3	3	520.523	4.789	40	30		KJEBHL
O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(S(=O)(=O)[N-]c2ccccc2Cl)c1	ZINC000102982748	555188876	/nfs/dbraw/zinc/18/88/76/555188876.db2.gz	NCIRVJCIYYCTTC-LSHDLFTRSA-N	-2	3	526.314	4.762	40	30		KJEBHL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]N=C3c4ccccc4N(Cc4ccccc4)C3=O)c([N+](=O)[O-])c2)cc1	ZINC000102985473	555190420	/nfs/dbraw/zinc/19/04/20/555190420.db2.gz	OQHGKPRPEYUTMP-KDJFERLWSA-N	-2	3	557.588	4.767	40	30		KJEBHL
CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=Cc3cc(Br)ccc3[O-])[n-]1)CCCC2	ZINC000103566179	555450510	/nfs/dbraw/zinc/45/05/10/555450510.db2.gz	IQNLQFNPKRVLHN-YSURURNPSA-N	-2	3	579.502	4.567	40	30		KJEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCN1CCN(C)CC1)C(=O)C(=O)C3C(C)C)C(=CNCCN1CCN(C)CC1)C(=O)C(=O)C2C(C)C	ZINC000150341478	1066472548	/nfs/dbraw/zinc/47/25/48/1066472548.db2.gz	RYUFLNSFTYLMHS-PUHRYQSPSA-N	-2	3	769.000	4.753	40	30	biogenic,in-vitro	KJEBHL
O=C1C=C(Nc2ccc(S(=O)(=O)[N-]c3ccc([N+](=O)[O-])cc3)cc2)C(=O)C=C1Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	ZINC000150348058	571461079	/nfs/dbraw/zinc/46/10/79/571461079.db2.gz	DFGHDUBXLZWTBK-UHFFFAOYSA-N	-2	3	690.672	4.548	40	30		KJEBHL
COc1ccc([N-]S(=O)(=O)c2ccc(C(C)N=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])cc2)cc1	ZINC000150458006	571505369	/nfs/dbraw/zinc/50/53/69/571505369.db2.gz	IBOFELSGXBIDJV-RDRPBHBLSA-N	-3	3	639.668	4.739	40	30		KJEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNn1cnnc1)C(=O)C(=O)C3C(C)C)C(=CNn1cnnc1)C(=O)C(=O)C2C(C)C	ZINC000150583621	571521814	/nfs/dbraw/zinc/52/18/14/571521814.db2.gz	ZETGSLDZXCYTBN-KGIZCEIGSA-N	-2	3	650.696	4.749	40	30		KJEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNC(N)=S)C(=O)C(=O)C3C(C)C)C(=CNC(N)=S)C(=O)C(=O)C2C(C)C	ZINC000150611875	571523047	/nfs/dbraw/zinc/52/30/47/571523047.db2.gz	NPQXIJOWKIWKMS-XFQWXJFMSA-N	-2	3	634.780	4.745	40	30		KJEBHL
CC[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc1c(O)c2c([O-])c(C)c3c(c2c([O-])c1/C=N/N1CCN(C)CC1)C(=O)[C@@](C)(O/C=C/[C@@H](C[C@H](C)OC(C)=O)OC)O3	ZINC000263583694	572114871	/nfs/dbraw/zinc/11/48/71/572114871.db2.gz	UBECSYVSWIAKFP-IMUOSIQFSA-N	-2	3	824.969	4.870	40	30		KJEBHL
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408543249	572212330	/nfs/dbraw/zinc/21/23/30/572212330.db2.gz	NRBQZSZJHRXPJY-UHFFFAOYSA-N	-2	3	523.796	4.682	40	30		KJEBHL
O=C(C1=C([O-])C(=Cc2cc(I)c([O-])c(I)c2)CC1)C(F)(F)F	ZINC000408563898	572249873	/nfs/dbraw/zinc/24/98/73/572249873.db2.gz	RWDUBELSBWASBT-BPVQJAMASA-N	-2	3	536.025	4.722	40	30		KJEBHL
O=C1C(=Cc2cc(I)c([O-])c(I)c2)CCC1=C([O-])C(F)(F)F	ZINC000408563898	572249872	/nfs/dbraw/zinc/24/98/72/572249872.db2.gz	RWDUBELSBWASBT-BPVQJAMASA-N	-2	3	536.025	4.722	40	30		KJEBHL
CCc1nc(SC(=Cc2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000408630541	572286297	/nfs/dbraw/zinc/28/62/97/572286297.db2.gz	BGZBXZIKBMKVDM-ZDLGFXPLSA-N	-2	3	562.389	4.649	40	30		KJEBHL
C=CCOc1c(I)cc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1I	ZINC000408631650	572287808	/nfs/dbraw/zinc/28/78/08/572287808.db2.gz	KYYOWBPWFSUFHB-LCYFTJDESA-N	-2	3	597.216	4.749	40	30		KJEBHL
COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2[O-])S1	ZINC000408720612	1066562034	/nfs/dbraw/zinc/56/20/34/1066562034.db2.gz	AEZJFTAMNZDHIO-GHXNOFRVSA-N	-2	3	500.168	4.523	40	30		KJEBHL
Cc1cc(N=C2NC(=O)C(=Cc3c([O-])n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)S2)cc(C)c1Br	ZINC000408752573	1066580770	/nfs/dbraw/zinc/58/07/70/1066580770.db2.gz	BVFUKWSFBUHTMW-AVIKPIRVSA-N	-2	3	563.886	4.518	40	30		KJEBHL
Cc1cc(N=C2NC(=O)C(=Cc3c([O-])n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)S2)cc(C)c1Br	ZINC000408752574	1066580869	/nfs/dbraw/zinc/58/08/69/1066580869.db2.gz	BVFUKWSFBUHTMW-HVVQPJKBSA-N	-2	3	563.886	4.518	40	30		KJEBHL
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1ccc(-c2ccc(C(=O)[O-])cc2)o1	ZINC001547138630	1067201820	/nfs/dbraw/zinc/20/18/20/1067201820.db2.gz	DGXDIFDQZPYURA-DVEOZYTBSA-N	-2	3	645.024	4.828	40	30		KJEBHL
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccc(-c2ccc(C(=O)[O-])cc2)o1	ZINC001547138631	1067201694	/nfs/dbraw/zinc/20/16/94/1067201694.db2.gz	DGXDIFDQZPYURA-XOIAFBHNSA-N	-2	3	645.024	4.828	40	30		KJEBHL