smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCCC(=O)[O-])S(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N(C)CCCC(=O)[O-])ccc1-2	ZINC000002291030	552088140	/nfs/dbraw/zinc/08/81/40/552088140.db2.gz	OVLVWTBOQLHECZ-UHFFFAOYSA-N	-2	0	524.617	2.228	50	0		KEAARL
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)ccc1-2)C(=O)[O-]	ZINC000002318494	552093314	/nfs/dbraw/zinc/09/33/14/552093314.db2.gz	FLSVELNPYSTOOB-SFTDATJTSA-N	-2	0	524.617	2.033	50	0		KEAARL
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)ccc1-2)C(=O)[O-]	ZINC000002318495	552093326	/nfs/dbraw/zinc/09/33/26/552093326.db2.gz	FLSVELNPYSTOOB-OYRHEFFESA-N	-2	0	524.617	2.033	50	0		KEAARL
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)ccc1-2)C(=O)[O-]	ZINC000002318497	552093208	/nfs/dbraw/zinc/09/32/08/552093208.db2.gz	FLSVELNPYSTOOB-NHCUHLMSSA-N	-2	0	524.617	2.033	50	0		KEAARL
O=C([O-])c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(=O)[O-])c3)CC2)ccc1Cl	ZINC000002641992	552143365	/nfs/dbraw/zinc/14/33/65/552143365.db2.gz	YKUFGNXRGQXBKM-UHFFFAOYSA-N	-2	0	523.372	2.085	50	0		KEAARL
O=S(=O)([N-]NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Br)cc1	ZINC000002855812	552202224	/nfs/dbraw/zinc/20/22/24/552202224.db2.gz	CUKWNEIPILAKJK-UHFFFAOYSA-N	-2	0	543.450	2.220	50	0		KEAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(C(=O)[O-])cc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c1)C2=O	ZINC000002924882	552222574	/nfs/dbraw/zinc/22/25/74/552222574.db2.gz	LFWXJWMPPDFIMK-UHFFFAOYSA-N	-3	0	500.375	2.382	50	0		KEAARL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3)cc3c2OCCO3)cc1	ZINC000003204260	552304344	/nfs/dbraw/zinc/30/43/44/552304344.db2.gz	HBGPAQUCYWOVMU-UHFFFAOYSA-N	-3	0	534.524	2.456	50	0		KEAARL
COc1cc2ccc(COc3ccc(C)cc3N(CC(=O)[O-])CC(=O)[O-])nc2c(N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000003873874	552421359	/nfs/dbraw/zinc/42/13/59/552421359.db2.gz	ZIJHOOAMVMQLQH-UHFFFAOYSA-N	-4	0	541.513	2.082	50	0		KEAARL
O=C([N-]N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N([N-]C(=O)c3cccnc3)C4=O)cc2C1=O)c1cccnc1	ZINC000004065240	552432125	/nfs/dbraw/zinc/43/21/25/552432125.db2.gz	BTOVPKITNJTBBY-UHFFFAOYSA-N	-2	0	548.471	2.151	50	0		KEAARL
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	ZINC000004096405	552436181	/nfs/dbraw/zinc/43/61/81/552436181.db2.gz	DWIHCEZUWCRUES-IRXDYDNUSA-N	-2	0	622.197	2.461	50	0	in-vitro	KEAARL
Cc1ccc(N2CCN(c3ccccn3)C[C@@H]2C(=O)[O-])cc1N1CCN(c2ccccn2)C[C@@H]1C(=O)[O-]	ZINC000004806267	552487597	/nfs/dbraw/zinc/48/75/97/552487597.db2.gz	IPPBMEMZZHGSPX-DHIUTWEWSA-N	-2	0	502.575	2.345	50	0		KEAARL
Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I	ZINC000004806327	552487526	/nfs/dbraw/zinc/48/75/26/552487526.db2.gz	JEZJSNULLBSYHV-UHFFFAOYSA-N	-2	0	558.835	2.479	50	0	in-vitro	KEAARL
COc1cc2ccc(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)[O-])nc2c(N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000004806376	552487487	/nfs/dbraw/zinc/48/74/87/552487487.db2.gz	XCBWMEWFFNUFLV-UHFFFAOYSA-N	-4	0	541.513	2.082	50	0	in-vitro	KEAARL
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](CCSC)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000008425079	553014630	/nfs/dbraw/zinc/01/46/30/553014630.db2.gz	IQLXADOWFOBYAO-SFTDATJTSA-N	-2	0	588.751	2.227	50	0		KEAARL
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](CCSC)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000008425081	553014709	/nfs/dbraw/zinc/01/47/09/553014709.db2.gz	IQLXADOWFOBYAO-OYRHEFFESA-N	-2	0	588.751	2.227	50	0		KEAARL
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](CCSC)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000008425085	553014657	/nfs/dbraw/zinc/01/46/57/553014657.db2.gz	IQLXADOWFOBYAO-NHCUHLMSSA-N	-2	0	588.751	2.227	50	0		KEAARL
O=C([O-])c1ccc(C(=O)c2c3c(cc4c(=O)n(-c5ccccc5C(=O)[O-])c(=O)c42)c(=O)n(-c2ccccc2C(=O)[O-])c3=O)cc1	ZINC000008427148	553019625	/nfs/dbraw/zinc/01/96/25/553019625.db2.gz	GHKLMNQJFWOMAJ-UHFFFAOYSA-N	-3	0	604.483	2.216	50	0		KEAARL
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])(c2ccccc2)CC1	ZINC000008790795	553146570	/nfs/dbraw/zinc/14/65/70/553146570.db2.gz	VYKQMZNBMLWTFJ-PMACEKPBSA-N	-2	0	531.606	2.381	50	0	biogenic	KEAARL
O=c1nc2n(c([O-])c1[C@@H](c1ccc(Br)cc1)c1c([O-])nc3n(c1=O)CCS3)CCS2	ZINC000008837590	553164062	/nfs/dbraw/zinc/16/40/62/553164062.db2.gz	NZPYQGKTXWDDFW-NSHDSACASA-N	-2	0	507.391	2.365	50	0		KEAARL
COc1cc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)ccc1O	ZINC000009335039	553243458	/nfs/dbraw/zinc/24/34/58/553243458.db2.gz	IFPFIAKDQXKXEA-UHFFFAOYSA-N	-2	0	502.574	2.097	50	0		KEAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2CCCC[C@@H]2NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000012579931	553399101	/nfs/dbraw/zinc/39/91/01/553399101.db2.gz	OHHWYZHFMARIJM-PMACEKPBSA-N	-2	0	508.622	2.291	50	0		KEAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000012579936	553399084	/nfs/dbraw/zinc/39/90/84/553399084.db2.gz	OHHWYZHFMARIJM-WOJBJXKFSA-N	-2	0	508.622	2.291	50	0		KEAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000012579946	553399009	/nfs/dbraw/zinc/39/90/09/553399009.db2.gz	OHHWYZHFMARIJM-BGYRXZFFSA-N	-2	0	508.622	2.291	50	0		KEAARL
COC(=O)c1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)cc1	ZINC000013556818	553471341	/nfs/dbraw/zinc/47/13/41/553471341.db2.gz	KNMVQGWYVIFXLM-UHFFFAOYSA-N	-2	0	514.585	2.170	50	0		KEAARL
O=c1nc2n(c([O-])c1[C@H](c1ccc(Br)cc1)c1c([O-])nc3n(c1=O)CCS3)CCS2	ZINC000013635518	553478809	/nfs/dbraw/zinc/47/88/09/553478809.db2.gz	NZPYQGKTXWDDFW-LLVKDONJSA-N	-2	0	507.391	2.365	50	0		KEAARL
COc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)cc1OC	ZINC000013764039	553488797	/nfs/dbraw/zinc/48/87/97/553488797.db2.gz	XTILELGSWSNECN-UHFFFAOYSA-N	-2	0	516.601	2.400	50	0		KEAARL
CCOc1cc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)ccc1O	ZINC000013765621	553488886	/nfs/dbraw/zinc/48/88/86/553488886.db2.gz	IAEAYCHDAFZGIQ-UHFFFAOYSA-N	-2	0	516.601	2.487	50	0		KEAARL
COc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)c(OC)c1	ZINC000013775473	553489801	/nfs/dbraw/zinc/48/98/01/553489801.db2.gz	ISYFCPNBXCWPRV-UHFFFAOYSA-N	-2	0	516.601	2.400	50	0		KEAARL
COc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc(OC)c1OC	ZINC000015767404	553536050	/nfs/dbraw/zinc/53/60/50/553536050.db2.gz	LPLGJGNOGQUPOX-KFXAOSDLSA-N	-2	0	504.467	2.057	50	0		KEAARL
COc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc(OC)c1OC	ZINC000015767408	553536032	/nfs/dbraw/zinc/53/60/32/553536032.db2.gz	LPLGJGNOGQUPOX-FCNRDGCESA-N	-2	0	504.467	2.057	50	0		KEAARL
CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccs4)ccc3n2)CC1	ZINC000032985213	553886008	/nfs/dbraw/zinc/88/60/08/553886008.db2.gz	XZBJQWMJWMCBNS-UHFFFAOYSA-N	-2	0	517.633	2.442	50	0		KEAARL
CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccs4)ccc3n2)CC1	ZINC000032985214	553885861	/nfs/dbraw/zinc/88/58/61/553885861.db2.gz	PPWJOJOQXRUWNO-UHFFFAOYSA-N	-2	0	517.633	2.444	50	0		KEAARL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C(=O)[O-])c(C)c4c(=O)[nH]3)cc2)nc(OC)n1	ZINC000059735445	554427296	/nfs/dbraw/zinc/42/72/96/554427296.db2.gz	YYWYJGQNPIQWDE-UHFFFAOYSA-N	-2	0	592.637	2.330	50	0		KEAARL
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](CSCC(=O)[O-])C(=O)[O-])CC1	ZINC000070687261	553606426	/nfs/dbraw/zinc/60/64/26/553606426.db2.gz	JIORGIGPIRRFLK-SFTDATJTSA-N	-2	0	576.672	2.230	50	0	biogenic	KEAARL
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000070687953	553607774	/nfs/dbraw/zinc/60/77/74/553607774.db2.gz	IGMNXCQVDXERDZ-SFTDATJTSA-N	-2	0	544.605	2.277	50	0	biogenic	KEAARL
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000084386269	553677308	/nfs/dbraw/zinc/67/73/08/553677308.db2.gz	LKTXOQJJFLAZRW-HZAMXZRMSA-N	-2	0	595.777	2.195	50	0	endogenous,in-man	KEAARL
O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2	ZINC000095537394	553702748	/nfs/dbraw/zinc/70/27/48/553702748.db2.gz	JFYBCAFLVNKHHG-UHFFFAOYSA-N	-4	0	744.752	2.172	50	0	in-vitro	KEAARL
C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)NCCS(=O)(=O)[O-])c(CCC(=O)NCCS(=O)(=O)[O-])c2C)NC1=O	ZINC000095543522	553703032	/nfs/dbraw/zinc/70/30/32/553703032.db2.gz	IVYBPZIDQLNIHQ-VYTBREFCSA-N	-2	0	798.941	2.370	50	0	in-vitro	KEAARL
O=C(CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000097948586	553795001	/nfs/dbraw/zinc/79/50/01/553795001.db2.gz	BGLWVNMQAOMFIE-UHFFFAOYSA-N	-2	0	582.624	2.226	50	0		KEAARL
COc1cc(OC)c(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)cc1OC	ZINC000097949812	553803506	/nfs/dbraw/zinc/80/35/06/553803506.db2.gz	BKWICXKUQNFRQZ-UHFFFAOYSA-N	-2	0	546.627	2.409	50	0		KEAARL
COc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)c(OC)c1OC	ZINC000097950367	553804060	/nfs/dbraw/zinc/80/40/60/553804060.db2.gz	CZGCCYSBXZUKMR-UHFFFAOYSA-N	-2	0	546.627	2.409	50	0		KEAARL
O=C([O-])Cc1csc(NC(=O)CSc2nnc(SCC(=O)Nc3nc(CC(=O)[O-])cs3)s2)n1	ZINC000097976942	553973461	/nfs/dbraw/zinc/97/34/61/553973461.db2.gz	PUQOIDDTKBGYNE-UHFFFAOYSA-N	-2	0	546.659	2.167	50	0		KEAARL
O=c1nc2n(c([O-])c1[C@@H](c1ccc3c(c1)OCO3)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000102863754	555093504	/nfs/dbraw/zinc/09/35/04/555093504.db2.gz	OSVYAAHVMDRKNW-AWEZNQCLSA-N	-2	0	500.558	2.112	50	0		KEAARL
O=c1nc2n(c([O-])c1[C@H](c1ccc3c(c1)OCO3)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000102863755	555093492	/nfs/dbraw/zinc/09/34/92/555093492.db2.gz	OSVYAAHVMDRKNW-CQSZACIVSA-N	-2	0	500.558	2.112	50	0		KEAARL
O=C(NCCN1CCOCC1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1	ZINC000102938363	555166731	/nfs/dbraw/zinc/16/67/31/555166731.db2.gz	BXOKIIDTFCESMH-UHFFFAOYSA-N	-2	0	556.713	2.473	50	0		KEAARL
O=C([O-])Cc1csc(NC(=O)CSc2nnc(SCC(=O)Nc3ncc(CC(=O)[O-])s3)s2)n1	ZINC000106007682	1066362796	/nfs/dbraw/zinc/36/27/96/1066362796.db2.gz	MTKAOZWBEKRIHJ-UHFFFAOYSA-N	-2	0	546.659	2.167	50	0		KEAARL
Cc1ccc(N2CCN(c3ccccn3)C[C@H]2C(=O)[O-])cc1N1CCN(c2ccccn2)C[C@@H]1C(=O)[O-]	ZINC000106400479	571412505	/nfs/dbraw/zinc/41/25/05/571412505.db2.gz	IPPBMEMZZHGSPX-XZOQPEGZSA-N	-2	0	502.575	2.345	50	0		KEAARL
C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)NCCS(=O)(=O)[O-])c(CCC(=O)NCCS(=O)(=O)[O-])c2C)NC1=O	ZINC000150338849	571457194	/nfs/dbraw/zinc/45/71/94/571457194.db2.gz	IVYBPZIDQLNIHQ-HRTPUDOWSA-N	-2	0	798.941	2.370	50	0		KEAARL
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@@H](C)O	ZINC000150340579	571457883	/nfs/dbraw/zinc/45/78/83/571457883.db2.gz	RCIFCAJYIPUCJW-QXPVPWKFSA-N	-2	0	821.759	2.266	50	0		KEAARL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)NCCCC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-])c1ccccc1	ZINC000150457778	571505029	/nfs/dbraw/zinc/50/50/29/571505029.db2.gz	YJARLRDMSCVERT-JADSYQMUSA-N	-2	0	794.283	2.492	50	0		KEAARL
Cc1nc([N-]c2nnc(-c3ccc(-c4nnc([N-]c5nc(C)c(C(=O)CC(=O)C(N)=O)s5)o4)cc3)o2)sc1C(=O)CC(=O)C(N)=O	ZINC000150561990	571521161	/nfs/dbraw/zinc/52/11/61/571521161.db2.gz	IFGBDKARLTVIFQ-UHFFFAOYSA-N	-2	0	664.642	2.058	50	0		KEAARL
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	ZINC000169719173	571559397	/nfs/dbraw/zinc/55/93/97/571559397.db2.gz	LPLVUJXQOOQHMX-CZDOIKPBSA-N	-3	0	822.942	2.246	50	0		KEAARL
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	ZINC000169719174	571559390	/nfs/dbraw/zinc/55/93/90/571559390.db2.gz	LPLVUJXQOOQHMX-HFQKVTSYSA-N	-3	0	822.942	2.246	50	0		KEAARL
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Cc1ccc(N2CCN(c3ccccn3)C[C@H]2C(=O)[O-])cc1N1CCN(c2ccccn2)C[C@H]1C(=O)[O-]	ZINC000242522370	572197738	/nfs/dbraw/zinc/19/77/38/572197738.db2.gz	IPPBMEMZZHGSPX-GOTSBHOMSA-N	-2	0	502.575	2.345	50	0		KEAARL
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