smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000255270712	291531664	/nfs/dbraw/zinc/53/16/64/291531664.db2.gz	TZZHURFSCIIOSG-GWZUELQKSA-N	-1	0	514.747	6.631	10	30		KKEERM
CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C3=O)[C@@]14O2	ZINC000095561972	291909922	/nfs/dbraw/zinc/90/99/22/291909922.db2.gz	RCWNBHCZYXWDOV-VSFMGBBVSA-N	-1	0	630.778	7.269	10	30	biogenic,in-vitro	KKEERM
O=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000077311471	553662644	/nfs/dbraw/zinc/66/26/44/553662644.db2.gz	UWHCRBKABHKUTC-UHFFFAOYSA-N	-1	0	544.179	5.205	10	30	in-vitro	KKEERM
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)C[C@H]1OC)OC	ZINC000044351614	562654769	/nfs/dbraw/zinc/65/47/69/562654769.db2.gz	NRLLDDPUQZQEDV-MWJQJBPESA-N	-1	0	598.755	5.283	10	30		KKEERM
CO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@H]3CCC[C@@H](C)[C@@H]3[C@H](C)C(=O)C3=C([O-])COC3=O)CO)O2)O1	ZINC000169292495	562852029	/nfs/dbraw/zinc/85/20/29/562852029.db2.gz	BJUFZCRLMQPLMO-RHKPWOOXSA-N	-1	0	602.809	5.736	10	30	in-man	KKEERM
O=C([O-])[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000164719905	571550979	/nfs/dbraw/zinc/55/09/79/571550979.db2.gz	HPNULWLLEOKCID-ZBCLXGQLSA-N	-1	0	662.089	6.781	10	30		KKEERM
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC	ZINC000028654718	291891366	/nfs/dbraw/zinc/89/13/66/291891366.db2.gz	WMPHZBWMRPCPKN-XNVOKYKKSA-N	-1	0	512.731	6.885	10	30	biogenic,in-vitro	KKEERM
O=C([O-])[C@H](Cc1ccc(CS(=O)(=O)OCC(Cl)(Cl)Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000071788199	553638272	/nfs/dbraw/zinc/63/82/72/553638272.db2.gz	QXNUQPLTPOHMHT-DEOSSOPVSA-N	-1	0	612.915	5.438	10	30		KKEERM
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000097945497	553772680	/nfs/dbraw/zinc/77/26/80/553772680.db2.gz	DQCMWRZWIIAFRG-MUUNZHRXSA-N	-1	0	529.549	5.863	10	30		KKEERM
CCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)[O-]	ZINC000095914659	560055474	/nfs/dbraw/zinc/05/54/74/560055474.db2.gz	FKSKEDKKRLFVID-UHFFFAOYSA-N	-1	0	515.823	10.107	10	30	biogenic,in-vitro	KKEERM
COc1cc(O)c([C@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199112	562735914	/nfs/dbraw/zinc/73/59/14/562735914.db2.gz	VIHJUBYCOAJPQW-ZNXDDXSSSA-N	-1	0	566.650	6.486	10	30	biogenic,in-vitro	KKEERM
COc1cccc(OC)c1C1(C(=O)[N-]S(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1	ZINC000095546932	562758586	/nfs/dbraw/zinc/75/85/86/562758586.db2.gz	FJMQKJOWJVMHPQ-UHFFFAOYSA-N	-1	0	767.701	7.121	10	30		KKEERM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-]	ZINC000150339145	562843133	/nfs/dbraw/zinc/84/31/33/562843133.db2.gz	LLGDPTDZOVKFDU-XUHJSTDZSA-N	-1	0	869.836	6.301	10	30	investigational	KKEERM
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccc(F)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000108806632	571426601	/nfs/dbraw/zinc/42/66/01/571426601.db2.gz	MBHPYCSVJGFAFV-VBMGMRCRSA-N	-1	0	635.868	7.448	10	30		KKEERM
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)ccc1Cl	ZINC000150341864	571458310	/nfs/dbraw/zinc/45/83/10/571458310.db2.gz	WJQZXSIBXQFBAM-UHFFFAOYSA-N	-1	0	741.391	10.691	10	30		KKEERM
CCN(CC)C(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C	ZINC000150359605	571463578	/nfs/dbraw/zinc/46/35/78/571463578.db2.gz	PBGPZBZGMORRDW-UHFFFAOYSA-N	-1	0	716.410	7.273	10	30		KKEERM
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C(=O)[O-]	ZINC000008437596	717106858	/nfs/dbraw/zinc/10/68/58/717106858.db2.gz	PEZXEQJZQAVYCZ-KYVNDOMPSA-O	-1	0	664.794	6.143	10	30	in-vitro	KKEERM
C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	ZINC000070451073	290672405	/nfs/dbraw/zinc/67/24/05/290672405.db2.gz	RWIALJIVPUCERT-ROLXBSRMSA-N	-1	0	526.758	7.107	10	30	biogenic	KKEERM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000253534225	291531675	/nfs/dbraw/zinc/53/16/75/291531675.db2.gz	XRWSOHCEQDQGFT-OYDCXSNHSA-N	-1	0	514.747	6.631	10	30		KKEERM
COc1cc(O)c([C@@H](/C=C/c2ccc(O)cc2)CCCCc2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000044086691	291971073	/nfs/dbraw/zinc/97/10/73/291971073.db2.gz	BCKIYNIEMIFBBI-VQIRUFDZSA-N	-1	0	566.650	7.329	10	30	biogenic,in-vitro	KKEERM
COc1cc(O)c([C@@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199109	291971080	/nfs/dbraw/zinc/97/10/80/291971080.db2.gz	VIHJUBYCOAJPQW-KPCBAFLSSA-N	-1	0	566.650	6.486	10	30	biogenic,in-vitro	KKEERM
COc1cc(O)c([C@@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199111	291970883	/nfs/dbraw/zinc/97/08/83/291970883.db2.gz	VIHJUBYCOAJPQW-ZMWVNLCDSA-N	-1	0	566.650	6.486	10	30	biogenic,in-vitro	KKEERM
N#Cc1c(=O)[n-]c(SCc2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)nc1-c1ccc(-c2cccs2)s1	ZINC000003839578	552420033	/nfs/dbraw/zinc/42/00/33/552420033.db2.gz	DVWNRNSYIGUEEO-UHFFFAOYSA-N	-1	0	629.814	6.805	10	30		KKEERM
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3C#N)c(Br)c2c1	ZINC000027709054	561879309	/nfs/dbraw/zinc/87/93/09/561879309.db2.gz	MOSNFJWSPLHORV-UHFFFAOYSA-N	-1	0	512.791	6.673	10	30		KKEERM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2nnc(CCCOc3ccc(Cl)cc3Cl)s2)nc1-c1ccccc1	ZINC000103552283	555444522	/nfs/dbraw/zinc/44/45/22/555444522.db2.gz	GSHNOXUZQZJAOG-UHFFFAOYSA-N	-1	0	573.487	5.209	10	30		KKEERM
COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NC[C@H](C)CC(F)(F)F)cc12	ZINC000003925925	552422595	/nfs/dbraw/zinc/42/25/95/552422595.db2.gz	ULMFXAMQUGLVGA-LJQANCHMSA-N	-1	0	615.674	6.098	10	30	investigational	KKEERM
N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1	ZINC000003873405	561684262	/nfs/dbraw/zinc/68/42/62/561684262.db2.gz	VCYQENLVFRTJIC-VWLOTQADSA-N	-1	0	504.608	5.219	10	30	in-vitro	KKEERM
CC(=CC(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-]	ZINC000026675303	561813897	/nfs/dbraw/zinc/81/38/97/561813897.db2.gz	GGUVRMBIEPYOKL-WMVCGJOFSA-N	-1	0	510.590	5.644	10	30	in-vitro	KKEERM
N#Cc1c(=O)[n-]c(SCC(=O)NCCNc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc1-c1ccco1	ZINC000103534356	555434442	/nfs/dbraw/zinc/43/44/42/555434442.db2.gz	FQAABIFUSMMZSY-UHFFFAOYSA-N	-1	0	567.669	5.489	10	30		KKEERM
C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2	ZINC000103615458	555456116	/nfs/dbraw/zinc/45/61/16/555456116.db2.gz	SKVXWSBDHIRAQI-SEOMOHDOSA-N	-1	0	525.349	6.446	10	30		KKEERM
O=C([O-])c1ccc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000043599187	562650145	/nfs/dbraw/zinc/65/01/45/562650145.db2.gz	RUESXSNSDAABBG-UHFFFAOYSA-N	-1	0	519.204	6.171	10	30		KKEERM
O=C([O-])[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000164720111	571550963	/nfs/dbraw/zinc/55/09/63/571550963.db2.gz	HPNULWLLEOKCID-GMSGWIQWSA-N	-1	0	662.089	6.781	10	30		KKEERM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	ZINC000253534223	291531658	/nfs/dbraw/zinc/53/16/58/291531658.db2.gz	XRWSOHCEQDQGFT-CCNUKVPKSA-N	-1	0	514.747	6.631	10	30		KKEERM
CCCCCCCCCC(=O)N[C@H](CCC(=O)N(CCNC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1)Cc1ccccc1)C(=O)[O-]	ZINC000067914964	562715637	/nfs/dbraw/zinc/71/56/37/562715637.db2.gz	WEKFGLUSHCQPGG-MGBGTMOVSA-N	-1	0	680.846	7.258	10	30		KKEERM
Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O	ZINC000100986600	562808613	/nfs/dbraw/zinc/80/86/13/562808613.db2.gz	KSQJIALCVBOYIN-MUUNZHRXSA-N	-1	0	531.740	6.500	10	30		KKEERM
O=C(CC/C(=N/O)[C@@H](C(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1	ZINC000105538810	571407372	/nfs/dbraw/zinc/40/73/72/571407372.db2.gz	ANQWRVUXGDCDIT-ZYPBBJIESA-N	-1	0	534.237	6.972	10	30		KKEERM
CC(C)=CCc1c2c(c(O)c3c1OC(C)(C)C=C3)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C3=O)[C@@]14O2	ZINC000071318051	291911919	/nfs/dbraw/zinc/91/19/19/291911919.db2.gz	COVMVPHACFXMAX-OYNOKLRGSA-N	-1	0	560.643	5.513	10	30	biogenic,in-man	KKEERM
CC(C)=CCc1c2c(c(O)c3c1OC(C)(C)C=C3)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(\C)C(=O)[O-])(C3=O)[C@@]14O2	ZINC000085509705	291911976	/nfs/dbraw/zinc/91/19/76/291911976.db2.gz	COVMVPHACFXMAX-UERHWIFRSA-N	-1	0	560.643	5.513	10	30	biogenic,in-vitro	KKEERM
CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(=O)[O-])OC(=O)[C@H](CC(C)C)NC=O	ZINC000016052407	553555198	/nfs/dbraw/zinc/55/51/98/553555198.db2.gz	FKUNIADJSAJLGB-FWEHEUNISA-N	-1	0	513.760	6.402	10	30	in-vitro	KKEERM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000103557940	555446790	/nfs/dbraw/zinc/44/67/90/555446790.db2.gz	HRORVQMIXFKKJB-HXUWFJFHSA-N	-1	0	547.283	6.159	10	30		KKEERM
COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NC[C@@H](C)CC(F)(F)F)cc12	ZINC000028755645	561955673	/nfs/dbraw/zinc/95/56/73/561955673.db2.gz	ULMFXAMQUGLVGA-IBGZPJMESA-N	-1	0	615.674	6.098	10	30		KKEERM
O=C([O-])[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000150344376	571459286	/nfs/dbraw/zinc/45/92/86/571459286.db2.gz	ANKSFLDOVZNXOJ-JPRCOVQVSA-N	-1	0	994.129	10.456	10	30		KKEERM
CC1(C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1	ZINC000028570336	561938734	/nfs/dbraw/zinc/93/87/34/561938734.db2.gz	TZOBOAHCWXVNEO-UHFFFAOYSA-N	-1	0	568.721	6.119	10	30		KKEERM
C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c42)[C@@]1(C)[C@H](C5)CC[C@H]2[C@](C)(C=CC=C(C)C(=O)[O-])[C@@H](O)CC[C@@]21C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O	ZINC000049952356	562695822	/nfs/dbraw/zinc/69/58/22/562695822.db2.gz	UNCVXXVJJXJZII-QLETUHIQSA-N	-1	0	679.898	8.183	10	30		KKEERM
Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O	ZINC000100986602	562808593	/nfs/dbraw/zinc/80/85/93/562808593.db2.gz	KSQJIALCVBOYIN-NDEPHWFRSA-N	-1	0	531.740	6.500	10	30		KKEERM
O=C([O-])[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000150344373	571459253	/nfs/dbraw/zinc/45/92/53/571459253.db2.gz	ANKSFLDOVZNXOJ-LHAPFSFUSA-N	-1	0	994.129	10.456	10	30		KKEERM
C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C([O-])c3ccc(O)c(O)c3)C1=O)C2=O	ZINC000101659680	574412581	/nfs/dbraw/zinc/41/25/81/574412581.db2.gz	QDKLRKZQSOQWJQ-JGWHSXGBSA-N	-1	0	602.812	8.915	10	30	endogenous,in-man	KKEERM
CC1(C)O[C@@H]2[C@@H](/C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=N/[O-])O[C@H](OCc3ccccc3)[C@@H]2O1	ZINC000072130307	553641112	/nfs/dbraw/zinc/64/11/12/553641112.db2.gz	MEWHXXQJPZKJKR-RSBMVEBCSA-N	-1	0	565.666	6.287	10	30	in-vitro	KKEERM
CC1(C)O[C@H]2[C@@H](OCc3ccccc3)O[C@H](/C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=N/[O-])[C@@H]2O1	ZINC000072130306	553641158	/nfs/dbraw/zinc/64/11/58/553641158.db2.gz	MEWHXXQJPZKJKR-BJTZNAHQSA-N	-1	0	565.666	6.287	10	30	in-vitro	KKEERM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@H](C(=O)[N-]S(=O)(=O)c2ccccc2)c2ccccc2)cc1	ZINC000001538138	561676874	/nfs/dbraw/zinc/67/68/74/561676874.db2.gz	NTLHXKVLMJLWSU-HKBQPEDESA-N	-1	0	581.742	6.572	10	30		KKEERM
CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000003815643	561682915	/nfs/dbraw/zinc/68/29/15/561682915.db2.gz	OCXOYYFOGHBUKE-JHOBJCJYSA-N	-1	0	554.668	6.296	10	30		KKEERM
Cc1cc(OC/C=C(\C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)[O-]	ZINC000049777074	562679595	/nfs/dbraw/zinc/67/95/95/562679595.db2.gz	NWQRCIMQYXJWJG-KGENOOAVSA-N	-1	0	545.351	6.754	10	30		KKEERM
COc1cc(O)c([C@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199110	562735920	/nfs/dbraw/zinc/73/59/20/562735920.db2.gz	VIHJUBYCOAJPQW-CJIDPTHHSA-N	-1	0	566.650	6.486	10	30	biogenic,in-vitro	KKEERM
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2C)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000109441881	571429270	/nfs/dbraw/zinc/42/92/70/571429270.db2.gz	QWTSHISZWWXTEW-WUVHBKSUSA-N	-1	0	631.905	7.617	10	30		KKEERM
COC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C	ZINC000150359678	571463641	/nfs/dbraw/zinc/46/36/41/571463641.db2.gz	XQUUZRWTMOTHGR-UHFFFAOYSA-N	-1	0	675.313	6.578	10	30		KKEERM
C=C1C(=O)C(=O)C(OC)=C([O-])C1CC=C(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	ZINC000030725819	574410903	/nfs/dbraw/zinc/41/09/03/574410903.db2.gz	IALHZQNPELKEGE-HGJBZHBGSA-N	-1	0	576.862	10.860	10	30	endogenous,in-man	KKEERM
O=S(=O)([N-]c1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1cccc2cccnc21	ZINC000014225433	553506471	/nfs/dbraw/zinc/50/64/71/553506471.db2.gz	VXLGOSJPPGOYAU-UHFFFAOYSA-N	-1	0	512.403	5.256	10	30		KKEERM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=NS(=O)(=O)c2ccccc2)c2ccc(F)cc2)ccc1Cl	ZINC000008686783	561707598	/nfs/dbraw/zinc/70/75/98/561707598.db2.gz	ZHPDKZWRWNETEN-UHFFFAOYSA-N	-1	0	574.055	5.536	10	30	aggregator	KKEERM
C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2	ZINC000103615455	555456283	/nfs/dbraw/zinc/45/62/83/555456283.db2.gz	SKVXWSBDHIRAQI-RERGEOBBSA-N	-1	0	525.349	6.446	10	30		KKEERM
O=C([O-])[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000169795612	571560754	/nfs/dbraw/zinc/56/07/54/571560754.db2.gz	ANKSFLDOVZNXOJ-CPBOMRNWSA-N	-1	0	994.129	10.456	10	30		KKEERM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	ZINC000253534226	291531671	/nfs/dbraw/zinc/53/16/71/291531671.db2.gz	XRWSOHCEQDQGFT-SODOCNHASA-N	-1	0	514.747	6.631	10	30		KKEERM
CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943353	561741444	/nfs/dbraw/zinc/74/14/44/561741444.db2.gz	OCXOYYFOGHBUKE-YUDQIZAISA-N	-1	0	554.668	6.296	10	30		KKEERM
CC(C)C(=O)c1c(O)c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C	ZINC000150344342	562843174	/nfs/dbraw/zinc/84/31/74/562843174.db2.gz	KVTUJCVXNLQMJG-RBUKOAKNSA-N	-1	0	650.809	7.283	10	30		KKEERM
CC(C)=CCC[C@]1(C)C[C@H](O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)[O-])C4=O)C3=O	ZINC000095913845	565184634	/nfs/dbraw/zinc/18/46/34/565184634.db2.gz	BLDWFKHVHHINGR-YGUGMBAASA-N	-1	0	646.777	6.650	10	30	biogenic,in-vitro	KKEERM
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](Oc2ccc(C(=O)[O-])cc2)C(=O)C(C)(C)C)c1	ZINC000150341891	571458354	/nfs/dbraw/zinc/45/83/54/571458354.db2.gz	QUSAWYSYXJDQAK-UUWRZZSWSA-N	-1	0	721.401	9.579	10	30		KKEERM
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](Oc2ccc(C(=O)[O-])cc2)C(=O)C(C)(C)C)c1	ZINC000150341893	571458374	/nfs/dbraw/zinc/45/83/74/571458374.db2.gz	QUSAWYSYXJDQAK-UMSFTDKQSA-N	-1	0	721.401	9.579	10	30		KKEERM
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccc(C)s2)cc1	ZINC000003922582	561685919	/nfs/dbraw/zinc/68/59/19/561685919.db2.gz	JYZLVNVGBRFRME-UHFFFAOYSA-N	-1	0	654.736	7.174	10	30	in-vitro	KKEERM
COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21	ZINC000014953650	561746729	/nfs/dbraw/zinc/74/67/29/561746729.db2.gz	YRCPIXCRSAKRGM-UHFFFAOYSA-N	-1	0	548.621	5.278	10	30	investigational	KKEERM
CCCCCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103005032	555203272	/nfs/dbraw/zinc/20/32/72/555203272.db2.gz	DJXYIBRHPIHIPY-UHFFFAOYSA-N	-1	0	581.404	8.398	10	30		KKEERM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000085537149	562753191	/nfs/dbraw/zinc/75/31/91/562753191.db2.gz	MHFMTUBUVQZIRE-WINRQGAFSA-N	-1	0	799.991	5.833	10	30	investigational	KKEERM
O=C([N-]C[C@H](O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000106001603	571410121	/nfs/dbraw/zinc/41/01/21/571410121.db2.gz	PVKQXFZCUVOTMQ-QMMMGPOBSA-N	-1	0	533.231	5.210	10	30		KKEERM
O=C(NC(Cc1ccccc1)Cc1ccccc1)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\[O-]	ZINC000108452510	571425860	/nfs/dbraw/zinc/42/58/60/571425860.db2.gz	NOLMQFZJDOWUDN-PNOGMODKSA-N	-1	0	567.514	5.202	10	30		KKEERM
O=C([O-])[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000150344374	571459318	/nfs/dbraw/zinc/45/93/18/571459318.db2.gz	ANKSFLDOVZNXOJ-CGZVGNTCSA-N	-1	0	994.129	10.456	10	30		KKEERM
O=C([O-])[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000169795613	571560726	/nfs/dbraw/zinc/56/07/26/571560726.db2.gz	ANKSFLDOVZNXOJ-NIPHQSNKSA-N	-1	0	994.129	10.456	10	30		KKEERM
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@H](O)/C=C/C(=O)[O-]	ZINC000008437591	717106804	/nfs/dbraw/zinc/10/68/04/717106804.db2.gz	URBBRAZIPCKXJD-RFOMVDMRSA-O	-1	0	666.810	5.935	10	30	in-vitro	KKEERM
CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(\C)C(=O)[O-])(C3=O)[C@@]14O2	ZINC000140791190	291910172	/nfs/dbraw/zinc/91/01/72/291910172.db2.gz	RCWNBHCZYXWDOV-SDNKGDDVSA-N	-1	0	630.778	7.269	10	30	biogenic	KKEERM
CCc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)C(=O)N1c1ccccc1CC	ZINC000008430406	553021535	/nfs/dbraw/zinc/02/15/35/553021535.db2.gz	DZYMAABFFBOFLC-QNQJOHRQSA-N	-1	0	516.619	6.092	10	30		KKEERM
CCCCCCCCCCC[C@@H](C[C@@H](O)[C@H](CCCCCC)C(=O)[O-])OC(=O)[C@H](CC(C)C)NC=O	ZINC000072399855	553651484	/nfs/dbraw/zinc/65/14/84/553651484.db2.gz	FKUNIADJSAJLGB-YIPNQBBMSA-N	-1	0	513.760	6.402	10	30	in-vitro	KKEERM
Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1	ZINC000027980841	561891571	/nfs/dbraw/zinc/89/15/71/561891571.db2.gz	SNWDYAOJLGWYOI-MGBGTMOVSA-N	-1	0	628.784	7.741	10	30		KKEERM
O=C([N-]C[C@@H](O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000106001600	571410003	/nfs/dbraw/zinc/41/00/03/571410003.db2.gz	PVKQXFZCUVOTMQ-MRVPVSSYSA-N	-1	0	533.231	5.210	10	30		KKEERM
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccc(OC)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000106412613	571412493	/nfs/dbraw/zinc/41/24/93/571412493.db2.gz	SXAZGJYDAUAEPR-WUVHBKSUSA-N	-1	0	647.904	7.317	10	30		KKEERM
CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3[O-])cc2s1	ZINC000150361980	571463931	/nfs/dbraw/zinc/46/39/31/571463931.db2.gz	QUZIWZSAKQQUPE-VFLNYLIXSA-N	-1	0	727.431	7.817	10	30		KKEERM
CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000012630842	553405496	/nfs/dbraw/zinc/40/54/96/553405496.db2.gz	YIRILQGFPFDUIG-ORDOYWAYSA-N	-1	0	513.402	6.504	10	30		KKEERM
C=C1CC[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	ZINC000077320061	553665513	/nfs/dbraw/zinc/66/55/13/553665513.db2.gz	HSMHKPFJPOTDCW-MFDWXRHISA-N	-1	0	560.772	5.536	10	30	in-vitro	KKEERM
CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943354	561741433	/nfs/dbraw/zinc/74/14/33/561741433.db2.gz	OCXOYYFOGHBUKE-WVXBCFDCSA-N	-1	0	554.668	6.296	10	30		KKEERM
CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943352	561741457	/nfs/dbraw/zinc/74/14/57/561741457.db2.gz	OCXOYYFOGHBUKE-DJUQAAIZSA-N	-1	0	554.668	6.296	10	30		KKEERM
C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C([O-])c3ccc(O)c(O)c3)C1=O)C2=O	ZINC000044352558	562655181	/nfs/dbraw/zinc/65/51/81/562655181.db2.gz	QDKLRKZQSOQWJQ-LPEHXNHASA-N	-1	0	602.812	8.915	10	30	endogenous,in-man	KKEERM
CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C3=O)[C@@]14O2	ZINC000140718276	571455761	/nfs/dbraw/zinc/45/57/61/571455761.db2.gz	AGLFUQQNMWKHEY-SAHMEHFESA-N	-1	0	562.659	5.543	10	30	biogenic	KKEERM
O=C([O-])[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000169795610	571560659	/nfs/dbraw/zinc/56/06/59/571560659.db2.gz	ANKSFLDOVZNXOJ-FPBYKHMASA-N	-1	0	994.129	10.456	10	30		KKEERM
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C(=O)[O-]	ZINC000101687617	291901958	/nfs/dbraw/zinc/90/19/58/291901958.db2.gz	HMMGKOVEOFBCAU-YVMCSXQFSA-N	-1	0	512.731	6.839	10	30	biogenic,in-vitro	KKEERM
CCCCOC(=O)N=S(=O)([O-])c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1	ZINC000003946073	552423466	/nfs/dbraw/zinc/42/34/66/552423466.db2.gz	MLGCITBDCGSKQS-UHFFFAOYSA-N	-1	0	562.736	6.698	10	30		KKEERM
COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1Cc1csc2ccc(NC(=O)OC3CCCC3)cc12	ZINC000026577657	561802127	/nfs/dbraw/zinc/80/21/27/561802127.db2.gz	MGMIPHDTLAASLA-UHFFFAOYSA-N	-1	0	564.685	6.685	10	30		KKEERM
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(C(=O)[O-])ccc1N(C)C	ZINC000103529688	555429834	/nfs/dbraw/zinc/42/98/34/555429834.db2.gz	JUWMCOFKAFMAGJ-UHFFFAOYSA-N	-1	0	594.837	9.303	10	30		KKEERM
Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1	ZINC000038155923	562068249	/nfs/dbraw/zinc/06/82/49/562068249.db2.gz	SNWDYAOJLGWYOI-XIFFEERXSA-N	-1	0	628.784	7.741	10	30		KKEERM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000253534224	560039915	/nfs/dbraw/zinc/03/99/15/560039915.db2.gz	XRWSOHCEQDQGFT-GWZUELQKSA-N	-1	0	514.747	6.631	10	30		KKEERM
CCCCCCCCCC(=O)N[C@@H](CCC(=O)N(CCNC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1)Cc1ccccc1)C(=O)[O-]	ZINC000067914961	562715631	/nfs/dbraw/zinc/71/56/31/562715631.db2.gz	WEKFGLUSHCQPGG-XIFFEERXSA-N	-1	0	680.846	7.258	10	30		KKEERM
O=C(CC/C(=N/O)[C@H](C(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1	ZINC000105538815	571407377	/nfs/dbraw/zinc/40/73/77/571407377.db2.gz	ANQWRVUXGDCDIT-WEHFJGPMSA-N	-1	0	534.237	6.972	10	30		KKEERM
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2F)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000108787392	571426585	/nfs/dbraw/zinc/42/65/85/571426585.db2.gz	VIEDASWZGROVRI-VBMGMRCRSA-N	-1	0	635.868	7.448	10	30		KKEERM
O=C([O-])[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000169795611	571560706	/nfs/dbraw/zinc/56/07/06/571560706.db2.gz	ANKSFLDOVZNXOJ-UJAMLAJJSA-N	-1	0	994.129	10.456	10	30		KKEERM
CCCCOC(=O)N=S(=O)([O-])c1ccc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1	ZINC000003981034	561692387	/nfs/dbraw/zinc/69/23/87/561692387.db2.gz	SRCIRAKBWHTYIX-UHFFFAOYSA-N	-1	0	640.806	7.345	10	30		KKEERM
CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC	ZINC000106352043	571412115	/nfs/dbraw/zinc/41/21/15/571412115.db2.gz	VSSNYUXSRXINIP-URGOFHDASA-N	-1	0	505.677	6.559	10	30		KKEERM
O=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000077311467	553662726	/nfs/dbraw/zinc/66/27/26/553662726.db2.gz	OFTBQTJOEGXRAL-UHFFFAOYSA-N	-1	0	644.193	6.476	10	30	in-vitro	KKEERM
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000097945496	553772733	/nfs/dbraw/zinc/77/27/33/553772733.db2.gz	DQCMWRZWIIAFRG-NDEPHWFRSA-N	-1	0	529.549	5.863	10	30		KKEERM
N#Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1	ZINC000011688622	561709923	/nfs/dbraw/zinc/70/99/23/561709923.db2.gz	VCYQENLVFRTJIC-RUZDIDTESA-N	-1	0	504.608	5.219	10	30		KKEERM
COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1Cn1cnc2ccc(NC(=O)OC3CCCC3)cc21	ZINC000026578182	561802809	/nfs/dbraw/zinc/80/28/09/561802809.db2.gz	FCZVJRPADUYFBI-UHFFFAOYSA-N	-1	0	548.621	5.278	10	30		KKEERM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000103557944	555446849	/nfs/dbraw/zinc/44/68/49/555446849.db2.gz	HRORVQMIXFKKJB-FQEVSTJZSA-N	-1	0	547.283	6.159	10	30		KKEERM
CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)[N-]c3cscn3)cc2C#N)C1	ZINC000095583631	562772970	/nfs/dbraw/zinc/77/29/70/562772970.db2.gz	OGBDDOBYHJYBFF-UHFFFAOYSA-N	-1	0	541.058	5.001	10	30		KKEERM
O=C([O-])c1cc(-c2ccc(/C=C3/S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)ccc1Cl	ZINC000096910692	562800052	/nfs/dbraw/zinc/80/00/52/562800052.db2.gz	XGZQHNMKTVFDHV-VNKJZNQASA-N	-1	0	529.017	6.971	10	30		KKEERM