smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(S(=O)(=O)[N-]c2nc(Nc3ccccc3)n[nH]2)c(SCC(=O)[O-])cc1Cl	ZINC000001642329	194130310	/nfs/dbraw/zinc/13/03/10/194130310.db2.gz	AKDJNADAIFOALR-UHFFFAOYSA-N	-2	0	453.933	3.488	40	0		JGABRL
CCCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)NCCCC)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000005328473	194404476	/nfs/dbraw/zinc/40/44/76/194404476.db2.gz	GLZBINZJXCRKIU-UHFFFAOYSA-N	-2	0	468.506	3.374	40	0		JGABRL
COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223703698	569920468	/nfs/dbraw/zinc/92/04/68/569920468.db2.gz	LJTRRDDKXCUGIJ-RTWAWAEBSA-N	-2	0	495.513	3.274	40	0		JGABRL
COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OCC(=O)[O-])c3)C(=O)[O-])n[nH]2)c1	ZINC000408632113	569983487	/nfs/dbraw/zinc/98/34/87/569983487.db2.gz	HJTDTRGDAPUEFJ-IDUWFGFVSA-N	-2	0	457.464	3.170	40	0		JGABRL
C[C@@H](Oc1cc(O[C@@H](C)C(=O)[O-])c2c(c1)occ(-c1ccc(O[C@@H](C)C(=O)[O-])cc1)c2=O)C(=O)[O-]	ZINC000263583717	570170556	/nfs/dbraw/zinc/17/05/56/570170556.db2.gz	VDGZSGYBLOIURE-XQQFMLRXSA-N	-3	0	486.429	3.016	40	0		JGABRL
C[C@H](Oc1ccc(-c2coc3cc(O[C@@H](C)C(=O)[O-])cc(O[C@@H](C)C(=O)[O-])c3c2=O)cc1)C(=O)[O-]	ZINC000263583715	570170595	/nfs/dbraw/zinc/17/05/95/570170595.db2.gz	VDGZSGYBLOIURE-AVGNSLFASA-N	-3	0	486.429	3.016	40	0		JGABRL
Cc1cc(C(O)(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)c(O)c(C(=O)[O-])c2)cc(C(=O)[O-])c1O	ZINC000005812055	554494762	/nfs/dbraw/zinc/49/47/62/554494762.db2.gz	TUNZTQDOLCBBJQ-UHFFFAOYSA-N	-3	0	482.441	3.107	40	0		JGABRL
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)n1	ZINC000013948206	555658797	/nfs/dbraw/zinc/65/87/97/555658797.db2.gz	GBJVKCKHAVWUSH-UHFFFAOYSA-N	-2	0	489.398	3.211	40	0		JGABRL
COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223029090	569897217	/nfs/dbraw/zinc/89/72/17/569897217.db2.gz	LPABYWROSZCLQH-WOJBJXKFSA-N	-2	0	467.503	3.357	40	0		JGABRL
CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223669529	569919525	/nfs/dbraw/zinc/91/95/25/569919525.db2.gz	SNTTXFWYRDQVHP-LEWJYISDSA-N	-2	0	495.513	3.274	40	0		JGABRL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H](C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[C@@]21C	ZINC000247692136	570068862	/nfs/dbraw/zinc/06/88/62/570068862.db2.gz	WXUSZELTMZPETG-VWECFFTASA-N	-3	0	450.528	3.270	40	0		JGABRL
O=C(C=C([O-])c1cnc([N-]S(=O)(=O)c2ccccc2)nc1)c1ccc(Br)cc1	ZINC000408527567	570186342	/nfs/dbraw/zinc/18/63/42/570186342.db2.gz	BZPOPBGCQJXQGU-UHFFFAOYSA-N	-2	0	460.309	3.496	40	0		JGABRL
CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)/N=c2\sccn2COP(=O)([O-])[O-])cc1F	ZINC000036517968	563130618	/nfs/dbraw/zinc/13/06/18/563130618.db2.gz	MSWIQSFUBYCFJE-PGMHBOJBSA-N	-2	0	463.399	3.010	40	0	in-vitro	JGABRL
CCCCCCCCCCCCOCCOCCOCC[C@H](C(=O)[O-])[C@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000214183956	569876462	/nfs/dbraw/zinc/87/64/62/569876462.db2.gz	WBEKTRMJHXEKBM-VQTJNVASSA-N	-3	0	498.635	3.389	40	0		JGABRL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H](C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@@H]3CC(=O)[C@@]21C	ZINC000247692132	570068839	/nfs/dbraw/zinc/06/88/39/570068839.db2.gz	WXUSZELTMZPETG-PBUKZSOLSA-N	-3	0	450.528	3.270	40	0		JGABRL
Cc1nnc(SC(=Cc2cc(Br)c([O-])c(I)c2)C(=O)[O-])[nH]1	ZINC000409196024	570163583	/nfs/dbraw/zinc/16/35/83/570163583.db2.gz	YGXDYLPAPWMMQP-WTKPLQERSA-N	-2	0	482.097	3.404	40	0		JGABRL
COC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H](C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3C[C@@H](OC(C)=O)[C@]12C	ZINC000033714262	569631448	/nfs/dbraw/zinc/63/14/48/569631448.db2.gz	GALSPACHYSGICK-VYLBZKDRSA-N	-2	0	452.544	3.371	40	0		JGABRL
CCCCCCCCCCCCOCCOCCOCC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000214183903	569876416	/nfs/dbraw/zinc/87/64/16/569876416.db2.gz	WBEKTRMJHXEKBM-UXHICEINSA-N	-3	0	498.635	3.389	40	0		JGABRL
CCCCCCCCCCCCOCCOCCOCC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000214184016	569876464	/nfs/dbraw/zinc/87/64/64/569876464.db2.gz	WBEKTRMJHXEKBM-WOJBJXKFSA-N	-3	0	498.635	3.389	40	0		JGABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)o2)c1	ZINC000223632514	569918465	/nfs/dbraw/zinc/91/84/65/569918465.db2.gz	LXCHSSNPAHDITC-VQTJNVASSA-N	-2	0	467.503	3.093	40	0		JGABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)o2)c1	ZINC000223632426	569918494	/nfs/dbraw/zinc/91/84/94/569918494.db2.gz	LXCHSSNPAHDITC-WOJBJXKFSA-N	-2	0	467.503	3.093	40	0		JGABRL
CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223669437	569919504	/nfs/dbraw/zinc/91/95/04/569919504.db2.gz	SNTTXFWYRDQVHP-SFTDATJTSA-N	-2	0	495.513	3.274	40	0		JGABRL
CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223669593	569919527	/nfs/dbraw/zinc/91/95/27/569919527.db2.gz	SNTTXFWYRDQVHP-NHCUHLMSSA-N	-2	0	495.513	3.274	40	0		JGABRL
CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000409139776	570144005	/nfs/dbraw/zinc/14/40/05/570144005.db2.gz	BNQBFDXZSDQUEK-VCHYOVAHSA-N	-2	0	457.460	3.483	40	0		JGABRL
Cc1ccc(S(=O)(=O)[N-]c2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)[O-])cc1	ZINC000003841306	194363273	/nfs/dbraw/zinc/36/32/73/194363273.db2.gz	IFPUAKWTPHNKME-MVAUCRKUSA-N	-2	0	494.635	3.143	40	0	biogenic,in-vitro	JGABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(=O)C[C@H](C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@@H]3CC(=O)[C@]12C	ZINC000036612005	569777646	/nfs/dbraw/zinc/77/76/46/569777646.db2.gz	WXUSZELTMZPETG-CMLUSJELSA-N	-3	0	450.528	3.270	40	0		JGABRL
CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223669490	569919509	/nfs/dbraw/zinc/91/95/09/569919509.db2.gz	SNTTXFWYRDQVHP-RTWAWAEBSA-N	-2	0	495.513	3.274	40	0		JGABRL
COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223703651	569920498	/nfs/dbraw/zinc/92/04/98/569920498.db2.gz	LJTRRDDKXCUGIJ-SFTDATJTSA-N	-2	0	495.513	3.274	40	0		JGABRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)[O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000040164385	574414537	/nfs/dbraw/zinc/41/45/37/574414537.db2.gz	RRVLNNMINXAIKC-OELDTZBJSA-N	-2	0	488.643	3.276	40	0	endogenous,in-man	JGABRL
O=c1[nH]c2ncccc2c([O-])c1C(c1c([O-])c2cccnc2[nH]c1=O)C(Cl)(Cl)Cl	ZINC000016430839	527446771	/nfs/dbraw/zinc/44/67/71/527446771.db2.gz	BFCBQJKXSPKFRZ-UHFFFAOYSA-N	-2	0	453.669	3.073	40	0		JGABRL
CCCCCCCCCCCCOCCOCCOCC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000214183840	569876417	/nfs/dbraw/zinc/87/64/17/569876417.db2.gz	WBEKTRMJHXEKBM-PMACEKPBSA-N	-3	0	498.635	3.389	40	0		JGABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)o2)c1	ZINC000223632570	569918485	/nfs/dbraw/zinc/91/84/85/569918485.db2.gz	LXCHSSNPAHDITC-PMACEKPBSA-N	-2	0	467.503	3.093	40	0		JGABRL
C[C@@H](Oc1cc(O[C@@H](C)C(=O)[O-])cc2occ(-c3ccc(O[C@@H](C)C(=O)[O-])cc3)c(=O)c12)C(=O)[O-]	ZINC000263583716	570170592	/nfs/dbraw/zinc/17/05/92/570170592.db2.gz	VDGZSGYBLOIURE-RWMBFGLXSA-N	-3	0	486.429	3.016	40	0		JGABRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000033397843	569625818	/nfs/dbraw/zinc/62/58/18/569625818.db2.gz	HXFQHTLWQLKJJT-LICLKQGHSA-N	-2	0	454.435	3.373	40	0		JGABRL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(Cl)c1Cl	ZINC000022531629	525083348	/nfs/dbraw/zinc/08/33/48/525083348.db2.gz	FIBSXLGDIHRZLX-UHFFFAOYSA-N	-2	0	489.362	3.394	40	0		JGABRL
CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000019418673	556347801	/nfs/dbraw/zinc/34/78/01/556347801.db2.gz	MXWZSOLQXQXGAJ-UHFFFAOYSA-N	-2	0	483.575	3.297	40	0		JGABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)o2)c1	ZINC000223632475	569918478	/nfs/dbraw/zinc/91/84/78/569918478.db2.gz	LXCHSSNPAHDITC-UXHICEINSA-N	-2	0	467.503	3.093	40	0		JGABRL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000033720008	569631893	/nfs/dbraw/zinc/63/18/93/569631893.db2.gz	ZHHJNFYOOMVVSU-AWNIVKPZSA-N	-2	0	493.266	3.407	40	0		JGABRL
COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223703738	569920449	/nfs/dbraw/zinc/92/04/49/569920449.db2.gz	LJTRRDDKXCUGIJ-LEWJYISDSA-N	-2	0	495.513	3.274	40	0		JGABRL
C[C@@H](Oc1cc(O[C@H](C)C(=O)[O-])c2c(c1)occ(-c1ccc(O[C@@H](C)C(=O)[O-])cc1)c2=O)C(=O)[O-]	ZINC000263583718	570170613	/nfs/dbraw/zinc/17/06/13/570170613.db2.gz	VDGZSGYBLOIURE-YNEHKIRRSA-N	-3	0	486.429	3.016	40	0		JGABRL
COc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3C2=O)cc1	ZINC000003144072	194231658	/nfs/dbraw/zinc/23/16/58/194231658.db2.gz	YLQFLUYIEUOCNE-UHFFFAOYSA-N	-2	0	460.398	3.145	40	0		JGABRL
O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1	ZINC000016428668	527258367	/nfs/dbraw/zinc/25/83/67/527258367.db2.gz	MJLZHYWLBDHTAT-UHFFFAOYSA-N	-2	0	485.437	3.440	40	0		JGABRL
COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223703800	569920485	/nfs/dbraw/zinc/92/04/85/569920485.db2.gz	LJTRRDDKXCUGIJ-NHCUHLMSSA-N	-2	0	495.513	3.274	40	0		JGABRL
Cc1noc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)c1C	ZINC000013948303	555658834	/nfs/dbraw/zinc/65/88/34/555658834.db2.gz	NQQLRMIZQMETKT-UHFFFAOYSA-N	-2	0	458.521	3.441	40	0		JGABRL
COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000033381780	569625411	/nfs/dbraw/zinc/62/54/11/569625411.db2.gz	CTYXBAUKPALCFD-LFYBBSHMSA-N	-2	0	479.239	3.016	40	0		JGABRL
COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCC(=O)[O-])c3)C(=O)[O-])o2)c1	ZINC000408632427	569983772	/nfs/dbraw/zinc/98/37/72/569983772.db2.gz	IUXBRIHQXCKJSA-IDUWFGFVSA-N	-2	0	458.448	3.435	40	0		JGABRL
COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1	ZINC000014155672	555714379	/nfs/dbraw/zinc/71/43/79/555714379.db2.gz	VAZINLXHRFJSIL-UHFFFAOYSA-N	-2	0	489.575	3.428	40	0		JGABRL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000035213835	569678314	/nfs/dbraw/zinc/67/83/14/569678314.db2.gz	BIGDAMFBEZZAGL-AWNIVKPZSA-N	-2	0	493.266	3.407	40	0		JGABRL
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@H]3C(=O)C[C@H](C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@@H]3CC(=O)[C@]12C	ZINC000036612003	569777698	/nfs/dbraw/zinc/77/76/98/569777698.db2.gz	WXUSZELTMZPETG-WCDYVBECSA-N	-3	0	450.528	3.270	40	0		JGABRL
COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223028899	569897206	/nfs/dbraw/zinc/89/72/06/569897206.db2.gz	LPABYWROSZCLQH-PMACEKPBSA-N	-2	0	467.503	3.357	40	0		JGABRL
COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCC(=O)[O-])cc3)C(=O)[O-])n[nH]2)c1	ZINC000408633299	569984402	/nfs/dbraw/zinc/98/44/02/569984402.db2.gz	MKZLODKEBDDNAO-IDUWFGFVSA-N	-2	0	457.464	3.170	40	0		JGABRL
O=C([O-])CC[C@@H](NC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1)C(=O)[O-]	ZINC000001619017	194129568	/nfs/dbraw/zinc/12/95/68/194129568.db2.gz	MKUBWWUWCKDOCT-OAHLLOKOSA-N	-2	0	462.384	3.440	40	0		JGABRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(=O)C[C@H](C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@@H]3CC(=O)[C@]12C	ZINC000036612006	524122708	/nfs/dbraw/zinc/12/27/08/524122708.db2.gz	WXUSZELTMZPETG-CJWZFFLDSA-N	-3	0	450.528	3.270	40	0		JGABRL
Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1	ZINC000084690296	569709561	/nfs/dbraw/zinc/70/95/61/569709561.db2.gz	SGFJAJFBGVAOFW-UHFFFAOYSA-N	-2	0	497.573	3.400	40	0	in-vitro	JGABRL
COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223029027	569897201	/nfs/dbraw/zinc/89/72/01/569897201.db2.gz	LPABYWROSZCLQH-VQTJNVASSA-N	-2	0	467.503	3.357	40	0		JGABRL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H](C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@@H]3CC(=O)[C@@]21C	ZINC000229894742	570041774	/nfs/dbraw/zinc/04/17/74/570041774.db2.gz	WXUSZELTMZPETG-JBIVCIAHSA-N	-3	0	450.528	3.270	40	0		JGABRL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H](C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[C@@]21C	ZINC000247692124	570068755	/nfs/dbraw/zinc/06/87/55/570068755.db2.gz	WXUSZELTMZPETG-NIOJWPHISA-N	-3	0	450.528	3.270	40	0		JGABRL
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COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)[O-])o2)c1	ZINC000408634503	569985190	/nfs/dbraw/zinc/98/51/90/569985190.db2.gz	VNKSKOZYDLYERG-IDUWFGFVSA-N	-2	0	458.448	3.435	40	0		JGABRL
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