smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C[C@H](CC(=O)[O-])NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1	ZINC000003928062	562930071	/nfs/dbraw/zinc/93/00/71/562930071.db2.gz	ILTITSUJYFGSGN-IBGZPJMESA-N	-1	0	477.521	2.822	1	30		JFEFRM
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1ccccc1)NC(=O)CCS	ZINC000013780252	562991767	/nfs/dbraw/zinc/99/17/67/562991767.db2.gz	LHBPAVBXBGRAKB-YZGWKJHDSA-N	-1	0	483.700	2.662	1	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3cncnc3)cc2)C(=O)[O-])CCCC1	ZINC000013918066	563004740	/nfs/dbraw/zinc/00/47/40/563004740.db2.gz	KTUCUQYEWVGDDQ-UXHICEINSA-N	-1	0	470.595	2.639	1	30		JFEFRM
COc1ccc(OC[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)[N-]S(C)(=O)=O)cc1	ZINC000028767792	563078838	/nfs/dbraw/zinc/07/88/38/563078838.db2.gz	OXRTVPLKONPNJY-MYEJNVISSA-N	-1	0	495.594	2.590	1	30		JFEFRM
NS(=O)(=O)c1ccccc1[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000034718090	563114884	/nfs/dbraw/zinc/11/48/84/563114884.db2.gz	VJGFWNZWHKBDNN-UHFFFAOYSA-N	-1	0	454.292	2.501	1	30		JFEFRM
CCCSC1=C(SCCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)N4C)C1=O	ZINC000043100448	563167067	/nfs/dbraw/zinc/16/70/67/563167067.db2.gz	VNRNXGNHLYUMTB-STTGECPGSA-N	-1	0	478.636	2.519	1	30		JFEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1	ZINC000061897407	563209838	/nfs/dbraw/zinc/20/98/38/563209838.db2.gz	LPXXEBLWVQCLDY-QHCPKHFHSA-N	-1	0	451.548	2.866	3	30		JFEFRM
C=CCN(c1cc([O-])c2c(c(C)cn2S(=O)(=O)c2ccccc2)c1[N+](=O)[O-])S(C)(=O)=O	ZINC000006004764	562936193	/nfs/dbraw/zinc/93/61/93/562936193.db2.gz	ZHCXIPBCTWDMAE-UHFFFAOYSA-N	-1	0	465.509	2.753	1	30		JFEFRM
N#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)[O-])cc1	ZINC000013438724	562962667	/nfs/dbraw/zinc/96/26/67/562962667.db2.gz	CCBJMQPSBBHXRQ-OALUTQOASA-N	-1	0	496.372	2.830	1	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccoc3)nc2)C(=O)[O-])CCCC1	ZINC000013859917	563001816	/nfs/dbraw/zinc/00/18/16/563001816.db2.gz	RZYLCMPHDBQWCN-OALUTQOASA-N	-1	0	459.568	2.837	1	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccco3)nc2)C(=O)[O-])CCCC1	ZINC000013859916	563001849	/nfs/dbraw/zinc/00/18/49/563001849.db2.gz	KWXAIWHFBXJUMG-MJGOQNOKSA-N	-1	0	459.568	2.837	1	30		JFEFRM
CSc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CCN3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862471	563002897	/nfs/dbraw/zinc/00/28/97/563002897.db2.gz	XZFOATQBCODVSR-JOCHJYFZSA-N	-1	0	474.604	2.533	1	30		JFEFRM
COCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)[O-]	ZINC000013862446	563002912	/nfs/dbraw/zinc/00/29/12/563002912.db2.gz	GCCFOYRWIAVTCA-GOSISDBHSA-N	-1	0	452.326	2.888	1	30		JFEFRM
O=C([O-])CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSC[C@H]1c1ccccc1	ZINC000026267863	563025002	/nfs/dbraw/zinc/02/50/02/563025002.db2.gz	RPFUTHPKYWZKJI-AABGKKOBSA-N	-1	0	458.605	2.661	1	30		JFEFRM
CC(C)C[C@H](S)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028009915	563054804	/nfs/dbraw/zinc/05/48/04/563054804.db2.gz	YEXFSKCFFQBJBR-BDTNDASRSA-N	-1	0	472.607	2.966	1	30		JFEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccs1	ZINC000028766670	563078758	/nfs/dbraw/zinc/07/87/58/563078758.db2.gz	OGOZFSKPUSFZTO-ACLOXICESA-N	-1	0	471.597	2.643	1	30		JFEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccc(F)cc1	ZINC000028766904	563078768	/nfs/dbraw/zinc/07/87/68/563078768.db2.gz	HGPOYRVZNWSWBP-IKZIFRMSSA-N	-1	0	483.558	2.720	1	30		JFEFRM
NS(=O)(=O)c1ccc(CCN=Cc2ccccc2OC([O-])=NS(=O)(=O)c2ccccc2)cc1	ZINC000028968156	563089541	/nfs/dbraw/zinc/08/95/41/563089541.db2.gz	XGARAXCQUFPNOO-LFVJCYFKSA-N	-1	0	487.559	2.677	1	30		JFEFRM
C=CCc1c(OC[C@@H](O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2)ccc(C(C)=O)c1O	ZINC000039213236	563136420	/nfs/dbraw/zinc/13/64/20/563136420.db2.gz	LODBDPQVYRQQLG-AWEZNQCLSA-N	-1	0	454.431	2.947	1	30		JFEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)Cc1cccc2ccccc21	ZINC000040766991	563148425	/nfs/dbraw/zinc/14/84/25/563148425.db2.gz	VDVUSLGSCIFUSA-FCHUYYIVSA-N	-1	0	450.560	2.999	1	30		JFEFRM
CC1(C)C/C(=N\NC(=N)N)c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc21	ZINC000045299177	563185288	/nfs/dbraw/zinc/18/52/88/563185288.db2.gz	ISGDPEUKCJJRFI-WSDLNYQXSA-N	-1	0	451.965	2.718	1	30		JFEFRM
CC(C)[C@H]1C([O-])=C(C(=O)C=CC=C/C=C/C=C\C=C\[C@@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773592	574418595	/nfs/dbraw/zinc/41/85/95/574418595.db2.gz	UIINQEVAMDOHAP-FKMYSPMYSA-N	-1	0	455.551	2.951	1	30	endogenous,in-man	JFEFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1	ZINC000012504054	562960374	/nfs/dbraw/zinc/96/03/74/562960374.db2.gz	GIVBBFGMRNXKPE-HJOGWXRNSA-N	-1	0	492.597	2.773	1	30	in-vivo	JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3cccc(N)c3)nc2)C(=O)[O-])CCCC1	ZINC000013859928	563001850	/nfs/dbraw/zinc/00/18/50/563001850.db2.gz	JWMDFQIWVHWBES-RTWAWAEBSA-N	-1	0	484.622	2.826	1	30		JFEFRM
C=CCc1c(OC[C@@H](O)COc2ccc(C(C)=O)c(O)c2)ccc2c(=O)cc(C(=O)[O-])oc21	ZINC000039213237	563136424	/nfs/dbraw/zinc/13/64/24/563136424.db2.gz	MZNQUOSKRLPRPO-AWEZNQCLSA-N	-1	0	454.431	2.947	1	30		JFEFRM
C=CCOc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)[N-]C(=S)NC	ZINC000040631794	563147041	/nfs/dbraw/zinc/14/70/41/563147041.db2.gz	YSHKZHZVQVTAQP-UHFFFAOYSA-N	-1	0	498.026	2.669	1	30		JFEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(C)c3ccc(OC)cc23)C(=O)[O-])cc1	ZINC000040973631	563161609	/nfs/dbraw/zinc/16/16/09/563161609.db2.gz	YRFZCPGAWONMLD-QFIPXVFZSA-N	-1	0	470.547	2.872	1	30		JFEFRM
C[C@H]1C=C[C@H]2[C@H]3CC=CC=CC(=O)NCC[C@H](O)[C@@H]4NC(=O)C(=C4[O-])C(=O)CC/C=C/[C@@H]3C[C@@H]12	ZINC000042851229	563162925	/nfs/dbraw/zinc/16/29/25/563162925.db2.gz	YVLAFZPZBWKPAA-WWAYFNGGSA-N	-1	0	466.578	2.660	1	30		JFEFRM
CC1(C)C/C(=N\NC2=NCCN2)c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc21	ZINC000045320921	563188163	/nfs/dbraw/zinc/18/81/63/563188163.db2.gz	JBJUKRZJHBFMFH-ZVHZXABRSA-N	-1	0	478.003	2.784	1	30		JFEFRM
COc1ccc(O)c(-c2cc(-c3cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c3)c(C#N)c(N)n2)c1	ZINC000013488187	562968186	/nfs/dbraw/zinc/96/81/86/562968186.db2.gz	KORUTUXJXONWPV-NRFANRHFSA-N	-1	0	462.462	2.748	1	30		JFEFRM
O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O	ZINC000013779392	562991487	/nfs/dbraw/zinc/99/14/87/562991487.db2.gz	NJDKTECRJPWYTH-IBGZPJMESA-N	-1	0	483.274	2.782	1	30		JFEFRM
CC1=CC(=O)[C@@]2(O1)c1cc(O)c(O)cc1C=C2c1cc2oc(=O)c3cc([O-])c(O)cc3c2c(=O)o1	ZINC000014650570	563006177	/nfs/dbraw/zinc/00/61/77/563006177.db2.gz	DMSAIYCKECUGHO-RUZDIDTESA-N	-1	0	474.377	2.974	1	30		JFEFRM
COCCOCCC#CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)[O-]	ZINC000026580332	563031419	/nfs/dbraw/zinc/03/14/19/563031419.db2.gz	APFJCMUPKFEDTC-QFIPXVFZSA-N	-1	0	461.536	2.540	1	30		JFEFRM
C=CCn1c(=O)n(CCOc2ccc(C(=O)[O-])cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O	ZINC000036310643	563125701	/nfs/dbraw/zinc/12/57/01/563125701.db2.gz	KJQDSJVNPNSFFN-UHFFFAOYSA-N	-1	0	499.523	2.773	1	30		JFEFRM
C=CCc1c(OC[C@H](O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2)ccc(C(C)=O)c1O	ZINC000039213235	563136422	/nfs/dbraw/zinc/13/64/22/563136422.db2.gz	LODBDPQVYRQQLG-CQSZACIVSA-N	-1	0	454.431	2.947	1	30		JFEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)/C=C\c1c[nH]c2ccccc12	ZINC000040767144	563148451	/nfs/dbraw/zinc/14/84/51/563148451.db2.gz	WDPYTRJLUVIUHC-UVGLTOMHSA-N	-1	0	451.548	2.798	1	30		JFEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1	ZINC000061897406	563209835	/nfs/dbraw/zinc/20/98/35/563209835.db2.gz	LPXXEBLWVQCLDY-HSZRJFAPSA-N	-1	0	451.548	2.866	3	30		JFEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	ZINC000061906192	563210435	/nfs/dbraw/zinc/21/04/35/563210435.db2.gz	ZPGDFOJUIXQMMP-FQEVSTJZSA-N	-1	0	466.346	2.904	3	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccoc3)nc2)C(=O)[O-])CCCC1	ZINC000013859918	563001751	/nfs/dbraw/zinc/00/17/51/563001751.db2.gz	RZYLCMPHDBQWCN-MOPGFXCFSA-N	-1	0	459.568	2.837	1	30		JFEFRM
C=CCNc1c(=O)c(=O)c1N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)[O-]	ZINC000026000578	563021340	/nfs/dbraw/zinc/02/13/40/563021340.db2.gz	PQDIJZIJCHDYMZ-RGSASCSGSA-N	-1	0	489.315	2.611	1	30		JFEFRM
C[C@H](NC(=O)[C@@H](CS)Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000029479394	563105193	/nfs/dbraw/zinc/10/51/93/563105193.db2.gz	YNIHBXMENSDQKA-UCNVEGJOSA-N	-1	0	470.591	2.934	1	30		JFEFRM
O=C([O-])CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1	ZINC000034000059	563111625	/nfs/dbraw/zinc/11/16/25/563111625.db2.gz	VHHGUBHZBLPTKL-UHFFFAOYSA-N	-1	0	466.487	2.902	1	30		JFEFRM
Cc1noc(C(Cc2ccc(NS(=O)(=O)[O-])cc2)(Cc2cccc(C#N)c2)c2nc(C)no2)n1	ZINC000036179214	563123662	/nfs/dbraw/zinc/12/36/62/563123662.db2.gz	NXCJJRXAIKEREO-UHFFFAOYSA-N	-1	0	480.506	2.927	1	30		JFEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)COc1cccc2ccccc21	ZINC000036185322	563123903	/nfs/dbraw/zinc/12/39/03/563123903.db2.gz	GHMUZYAVZXWJIP-LEWJYISDSA-N	-1	0	466.559	2.835	1	30		JFEFRM
CN1CC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O	ZINC000053295911	563205647	/nfs/dbraw/zinc/20/56/47/563205647.db2.gz	UBCZMKNXPWCKQP-UHFFFAOYSA-N	-1	0	454.556	2.697	1	30		JFEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	ZINC000061906191	563210454	/nfs/dbraw/zinc/21/04/54/563210454.db2.gz	ZPGDFOJUIXQMMP-HXUWFJFHSA-N	-1	0	466.346	2.904	3	30		JFEFRM
COc1ccc(O)c(-c2cc(-c3cccc(NC(=O)[C@H](O)CCC(=O)[O-])c3)c(C#N)c(N)n2)c1	ZINC000013488188	562968175	/nfs/dbraw/zinc/96/81/75/562968175.db2.gz	KORUTUXJXONWPV-OAQYLSRUSA-N	-1	0	462.462	2.748	1	30		JFEFRM
O=C([O-])CCN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1	ZINC000013561009	562975509	/nfs/dbraw/zinc/97/55/09/562975509.db2.gz	PDCBVHDMAFCHPK-UHFFFAOYSA-N	-1	0	452.460	2.512	1	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3cccnc3)nc2)C(=O)[O-])CCCC1	ZINC000013859924	563001848	/nfs/dbraw/zinc/00/18/48/563001848.db2.gz	ZRCORAIKZKSYSA-UXHICEINSA-N	-1	0	470.595	2.639	1	30		JFEFRM
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000026376161	563026105	/nfs/dbraw/zinc/02/61/05/563026105.db2.gz	SBAIIMSDOQZSFY-SECBINFHSA-N	-1	0	464.283	2.692	1	30		JFEFRM
CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N([O-])C4=O	ZINC000028763395	563078408	/nfs/dbraw/zinc/07/84/08/563078408.db2.gz	GPPDDLOGSSUZQD-SFSUPHRBSA-N	-1	0	499.479	2.708	1	30		JFEFRM
CC(C)Cc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)[N-]S(C)(=O)=O)n1Cc1ccccc1	ZINC000034312922	563113132	/nfs/dbraw/zinc/11/31/32/563113132.db2.gz	JCHQKTXDHCBWMH-UHFFFAOYSA-N	-1	0	485.562	2.851	1	30		JFEFRM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1	ZINC000034718105	563114862	/nfs/dbraw/zinc/11/48/62/563114862.db2.gz	MSRBCICURAGARM-UHFFFAOYSA-N	-1	0	472.282	2.641	1	30		JFEFRM
CC(C)[C@@H]1C([O-])=C(C(=O)C=CC=C/C=C/C=C\C=C\[C@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773601	574418599	/nfs/dbraw/zinc/41/85/99/574418599.db2.gz	UIINQEVAMDOHAP-AYRAPNMASA-N	-1	0	455.551	2.951	1	30	endogenous,in-man	JFEFRM
CC(C)[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000011687965	562957454	/nfs/dbraw/zinc/95/74/54/562957454.db2.gz	IJDRKLVIHFOAFT-ACRUOGEOSA-N	-1	0	458.580	2.576	1	30		JFEFRM
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)[C@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013861188	563002402	/nfs/dbraw/zinc/00/24/02/563002402.db2.gz	LCNWKJSQAZGQOZ-AEMJNJESSA-N	-1	0	472.607	2.822	1	30		JFEFRM
COCC#CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)[O-]	ZINC000013862447	563002863	/nfs/dbraw/zinc/00/28/63/563002863.db2.gz	GCCFOYRWIAVTCA-SFHVURJKSA-N	-1	0	452.326	2.888	1	30		JFEFRM
Cc1cccc(OC[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)[N-]S(C)(=O)=O)c1	ZINC000028767255	563078826	/nfs/dbraw/zinc/07/88/26/563078826.db2.gz	WEBJMGKVFDPJFC-VSINSLGKSA-N	-1	0	479.595	2.890	1	30		JFEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)COc1cccc2ccccc21	ZINC000036185320	563123820	/nfs/dbraw/zinc/12/38/20/563123820.db2.gz	GHMUZYAVZXWJIP-NHCUHLMSSA-N	-1	0	466.559	2.835	1	30		JFEFRM
O=C([O-])c1ccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc32)cc1	ZINC000040424764	563142993	/nfs/dbraw/zinc/14/29/93/563142993.db2.gz	DKJVMTDWMHMIDC-UHFFFAOYSA-N	-1	0	468.466	2.771	1	30		JFEFRM
Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=NNc2cccc(C(=O)[O-])c2)C(=O)N3)cc1	ZINC000040425173	563143069	/nfs/dbraw/zinc/14/30/69/563143069.db2.gz	WRQDXFZZWXWYFK-UHFFFAOYSA-N	-1	0	464.503	2.940	1	30		JFEFRM
CC(C)SC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)N4C)C1=O	ZINC000043100621	563167093	/nfs/dbraw/zinc/16/70/93/563167093.db2.gz	XALNAOCJVSHOCV-TUHOXISRSA-N	-1	0	478.636	2.516	1	30		JFEFRM
CC(C)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000011688607	562957595	/nfs/dbraw/zinc/95/75/95/562957595.db2.gz	RSOTYFJSSMXNOM-ACRUOGEOSA-N	-1	0	458.580	2.576	1	30		JFEFRM
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000013863171	563003261	/nfs/dbraw/zinc/00/32/61/563003261.db2.gz	SBAIIMSDOQZSFY-VIFPVBQESA-N	-1	0	464.283	2.692	1	30		JFEFRM
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000027558136	563046642	/nfs/dbraw/zinc/04/66/42/563046642.db2.gz	ZYHNUHSLMAJAAL-SECBINFHSA-N	-1	0	464.283	2.692	1	30		JFEFRM
COc1cccc(OC[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)[N-]S(C)(=O)=O)c1	ZINC000028767016	563078787	/nfs/dbraw/zinc/07/87/87/563078787.db2.gz	HHNDNDJEVMEMLC-IUOLSSSJSA-N	-1	0	495.594	2.590	1	30		JFEFRM
COc1cccc(OC[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)[N-]S(C)(=O)=O)c1	ZINC000028767018	563078805	/nfs/dbraw/zinc/07/88/05/563078805.db2.gz	HHNDNDJEVMEMLC-OHQYJMMLSA-N	-1	0	495.594	2.590	1	30		JFEFRM
CCS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1	ZINC000028767963	563078867	/nfs/dbraw/zinc/07/88/67/563078867.db2.gz	NZZMYEAFMYBGSF-DFZMVLKISA-N	-1	0	479.595	2.971	1	30		JFEFRM
COc1ccc(OC[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)[N-]S(C)(=O)=O)cc1	ZINC000028767790	563078925	/nfs/dbraw/zinc/07/89/25/563078925.db2.gz	OXRTVPLKONPNJY-PDNCWSHCSA-N	-1	0	495.594	2.590	1	30		JFEFRM
CS(=O)(=O)[N-]c1ccccc1S(=O)(=O)N1CCC2=CC(=O)CC[C@@]2(Cc2ccccc2)C1	ZINC000028953692	563088000	/nfs/dbraw/zinc/08/80/00/563088000.db2.gz	LIIRXTBMTNDNQU-HSZRJFAPSA-N	-1	0	474.604	2.971	1	30		JFEFRM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000034718122	563114861	/nfs/dbraw/zinc/11/48/61/563114861.db2.gz	OSOCFNMAGVWVCX-UHFFFAOYSA-N	-1	0	454.292	2.501	1	30		JFEFRM
O=C([O-])CCc1ccc(S(=O)(=O)n2c3cc(F)ccc3cc2C2(O)C=CC(=O)C=C2)cc1	ZINC000035323454	563120070	/nfs/dbraw/zinc/12/00/70/563120070.db2.gz	CWPFOEIOBIORTJ-UHFFFAOYSA-N	-1	0	455.463	2.917	1	30		JFEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)/C=C\c1c[nH]c2ccccc12	ZINC000040767141	563148448	/nfs/dbraw/zinc/14/84/48/563148448.db2.gz	WDPYTRJLUVIUHC-XUGGCNTGSA-N	-1	0	451.548	2.798	1	30		JFEFRM
C[C@H]1C=C[C@H]2[C@@H]1C[C@H]1/C=C/CCC(=O)C3=C([O-])[C@@H](NC3=O)[C@@H](O)CCNC(=O)C=CC=CC[C@@H]12	ZINC000042851226	563162921	/nfs/dbraw/zinc/16/29/21/563162921.db2.gz	YVLAFZPZBWKPAA-WHVOXEQTSA-N	-1	0	466.578	2.660	1	30		JFEFRM
CC(C)[C@@H]1C([O-])=C(C(=O)C=CC=C/C=C/C=C\C=C\[C@@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773594	574418591	/nfs/dbraw/zinc/41/85/91/574418591.db2.gz	UIINQEVAMDOHAP-KOZUBBIMSA-N	-1	0	455.551	2.951	1	30	endogenous,in-man	JFEFRM
CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000011688094	562957591	/nfs/dbraw/zinc/95/75/91/562957591.db2.gz	SOYUHVYESKJSEU-ZEWNOJEFSA-N	-1	0	458.580	2.576	1	30		JFEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)Cc1ccc(Br)cc1	ZINC000036185332	563123926	/nfs/dbraw/zinc/12/39/26/563123926.db2.gz	ASZMIIWBLHREJD-QZTJIDSGSA-N	-1	0	479.396	2.608	1	30		JFEFRM
CCCCNC(=O)N=S(=O)([O-])c1ccc(-n2nc(-c3ccc(OC)cc3)ccc2=O)cc1	ZINC000043120205	563167367	/nfs/dbraw/zinc/16/73/67/563167367.db2.gz	NZIIWOHLHTVRGL-UHFFFAOYSA-N	-1	0	456.524	2.901	1	30		JFEFRM
C[C@@H](C[C@@H](COC(=O)CCC(=O)[O-])NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	ZINC000013558896	562974435	/nfs/dbraw/zinc/97/44/35/562974435.db2.gz	STDLDNSJNOVMBK-RDJZCZTQSA-N	-1	0	458.467	2.517	1	30		JFEFRM
O=C([O-])[C@@H]1CC[C@H](c2ccccc2O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(Cl)cc1	ZINC000013756777	562988718	/nfs/dbraw/zinc/98/87/18/562988718.db2.gz	GRBDVLQGSAADPT-AOIWGVFYSA-N	-1	0	462.955	2.820	1	30		JFEFRM
CC(C)C[C@H](S)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013861190	563002387	/nfs/dbraw/zinc/00/23/87/563002387.db2.gz	YEXFSKCFFQBJBR-FKBYEOEOSA-N	-1	0	472.607	2.966	1	30		JFEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccc(F)cc1	ZINC000028766906	563078727	/nfs/dbraw/zinc/07/87/27/563078727.db2.gz	HGPOYRVZNWSWBP-HOCCLMTMSA-N	-1	0	483.558	2.720	1	30		JFEFRM
CCS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccccc1	ZINC000028767965	563078851	/nfs/dbraw/zinc/07/88/51/563078851.db2.gz	NZZMYEAFMYBGSF-KHBYYSLMSA-N	-1	0	479.595	2.971	1	30		JFEFRM
CCOC(=O)c1cc(C#N)c(N2CC(C(=O)[N-]S(=O)(=O)Cc3ccc(F)cc3)C2)nc1C	ZINC000034845455	563116804	/nfs/dbraw/zinc/11/68/04/563116804.db2.gz	GKUTXOAQZPNFCB-UHFFFAOYSA-N	-1	0	460.487	2.500	1	30		JFEFRM
O=C(N=S(=O)([O-])c1ccc(CCNS(=O)(=O)c2ccccc2)cc1)NC1CCCCC1	ZINC000040423089	563142180	/nfs/dbraw/zinc/14/21/80/563142180.db2.gz	TUHOKINPVPLRLK-UHFFFAOYSA-N	-1	0	465.597	2.733	1	30		JFEFRM
CCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000011688088	562957492	/nfs/dbraw/zinc/95/74/92/562957492.db2.gz	ZCUQKPJRYLTRAE-ACRUOGEOSA-N	-1	0	458.580	2.720	1	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)nc2)C(=O)[O-])CCCC1	ZINC000013859923	563001810	/nfs/dbraw/zinc/00/18/10/563001810.db2.gz	ZRCORAIKZKSYSA-PMACEKPBSA-N	-1	0	470.595	2.639	1	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccco3)nc2)C(=O)[O-])CCCC1	ZINC000013859915	563001851	/nfs/dbraw/zinc/00/18/51/563001851.db2.gz	KWXAIWHFBXJUMG-HKUYNNGSSA-N	-1	0	459.568	2.837	1	30		JFEFRM
COCCOCCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)[O-]	ZINC000026580331	563031384	/nfs/dbraw/zinc/03/13/84/563031384.db2.gz	APFJCMUPKFEDTC-JOCHJYFZSA-N	-1	0	461.536	2.540	1	30		JFEFRM
Cc1cccc(OC[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)[N-]S(C)(=O)=O)c1	ZINC000028767253	563078832	/nfs/dbraw/zinc/07/88/32/563078832.db2.gz	WEBJMGKVFDPJFC-BSUKTXOLSA-N	-1	0	479.595	2.890	1	30		JFEFRM
NS(=O)(=O)c1cccc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	ZINC000034718110	563114898	/nfs/dbraw/zinc/11/48/98/563114898.db2.gz	JFSYFZNHUKJYEO-UHFFFAOYSA-N	-1	0	454.292	2.501	1	30		JFEFRM
CC(C)SC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)N4C)C1=O	ZINC000043100617	563167072	/nfs/dbraw/zinc/16/70/72/563167072.db2.gz	XALNAOCJVSHOCV-STTGECPGSA-N	-1	0	478.636	2.516	1	30		JFEFRM
CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O[C@H](C)[C@H]([NH3+])C(=O)[O-]	ZINC000049710711	563203235	/nfs/dbraw/zinc/20/32/35/563203235.db2.gz	JWECPZKJJBLTTR-NUJGCVRESA-N	-1	0	455.485	2.745	1	30		JFEFRM
CC(C)[C@H]1C([O-])=C(C(=O)C=CC=C/C=C/C=C\C=C\[C@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773597	574418616	/nfs/dbraw/zinc/41/86/16/574418616.db2.gz	UIINQEVAMDOHAP-OBMBETILSA-N	-1	0	455.551	2.951	1	30	endogenous,in-man	JFEFRM
COC(=O)c1[n-]c2c(c1C(=O)OC)[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)ccc4[nH]1)C3=CC2=O	ZINC000001484204	562920205	/nfs/dbraw/zinc/92/02/05/562920205.db2.gz	YCPVLQOPAVUTAO-UOXLDJKESA-N	-1	0	475.457	2.572	1	30		JFEFRM
COC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026149565	563022445	/nfs/dbraw/zinc/02/24/45/563022445.db2.gz	FPDVGQSEODEEEQ-SFTDATJTSA-N	-1	0	470.591	2.839	1	30		JFEFRM
CCOC(=O)c1cc(C#N)c(N2CC(C(=O)[N-]S(=O)(=O)Cc3cccc(C)c3)C2)nc1C	ZINC000034846300	563116809	/nfs/dbraw/zinc/11/68/09/563116809.db2.gz	OYDVLTHFEYJJPT-UHFFFAOYSA-N	-1	0	456.524	2.670	1	30		JFEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)ncnc1OCC#CCO	ZINC000013488264	562968240	/nfs/dbraw/zinc/96/82/40/562968240.db2.gz	WITCSGJQNAEGBT-UHFFFAOYSA-N	-1	0	484.534	2.971	1	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccc(N)c3)nc2)C(=O)[O-])CCCC1	ZINC000013859927	563001865	/nfs/dbraw/zinc/00/18/65/563001865.db2.gz	JWMDFQIWVHWBES-SFTDATJTSA-N	-1	0	484.622	2.826	1	30		JFEFRM
O=C([O-])CN1C[C@@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O	ZINC000026267855	563025041	/nfs/dbraw/zinc/02/50/41/563025041.db2.gz	NJJAYVBTDLODRZ-AABGKKOBSA-N	-1	0	458.605	2.661	1	30		JFEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1	ZINC000033955268	563111308	/nfs/dbraw/zinc/11/13/08/563111308.db2.gz	UQZVCDCIMBLVNR-LRGCSWIWSA-N	-1	0	465.568	2.581	1	30		JFEFRM
CCOC(=O)c1cc(C#N)c(N2CC(C(=O)[N-]S(=O)(=O)Cc3ccccc3C)C2)nc1C	ZINC000034845288	563116835	/nfs/dbraw/zinc/11/68/35/563116835.db2.gz	GGTGWEIXAJXKKN-UHFFFAOYSA-N	-1	0	456.524	2.670	1	30		JFEFRM
C=CCc1c(OC[C@H](O)COc2ccc(C(C)=O)c(O)c2)ccc2c(=O)cc(C(=O)[O-])oc21	ZINC000039213238	563136425	/nfs/dbraw/zinc/13/64/25/563136425.db2.gz	MZNQUOSKRLPRPO-CQSZACIVSA-N	-1	0	454.431	2.947	1	30		JFEFRM
O=C([O-])c1ccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCc4ccccc4)cc32)cc1	ZINC000040980226	563162406	/nfs/dbraw/zinc/16/24/06/563162406.db2.gz	UHUQVKYMAAMVNN-UHFFFAOYSA-N	-1	0	450.476	2.632	1	30		JFEFRM
CC1=CC(=O)[C@]2(O1)c1cc(O)c(O)cc1C=C2c1cc2oc(=O)c3cc([O-])c(O)cc3c2c(=O)o1	ZINC000014650569	291482484	/nfs/dbraw/zinc/48/24/84/291482484.db2.gz	DMSAIYCKECUGHO-VWLOTQADSA-N	-1	0	474.377	2.974	1	30	biogenic,in-vitro	JFEFRM
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013861186	563002395	/nfs/dbraw/zinc/00/23/95/563002395.db2.gz	LCNWKJSQAZGQOZ-XXMUNEJQSA-N	-1	0	472.607	2.822	1	30		JFEFRM
O=C([O-])[C@@H]1CC[C@H](c2ccccc2O)N1C(=O)CNC(=O)[C@H](S)Cc1ccc(Cl)cc1	ZINC000026578306	563031085	/nfs/dbraw/zinc/03/10/85/563031085.db2.gz	GRBDVLQGSAADPT-ZIFCJYIRSA-N	-1	0	462.955	2.820	1	30		JFEFRM
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)o1	ZINC000028569147	563070313	/nfs/dbraw/zinc/07/03/13/563070313.db2.gz	XVGGLFGWLDUXIK-KRWDZBQOSA-N	-1	0	487.472	2.668	1	30		JFEFRM
O=C[C@H](CC(=O)[O-])NC(=O)CCCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1	ZINC000028569338	563070385	/nfs/dbraw/zinc/07/03/85/563070385.db2.gz	CIXOFJJFYICQAZ-SFHVURJKSA-N	-1	0	478.505	2.871	1	30		JFEFRM
CS(=O)(=O)[N-]c1ccccc1S(=O)(=O)N1CCC2=CC(=O)CC[C@]2(Cc2ccccc2)C1	ZINC000028953694	563088002	/nfs/dbraw/zinc/08/80/02/563088002.db2.gz	LIIRXTBMTNDNQU-QHCPKHFHSA-N	-1	0	474.604	2.971	1	30		JFEFRM
CN(C)S(=O)(=O)c1c(F)ccc(NC(=NC#N)Nc2ccccc2Br)c1[O-]	ZINC000036143848	563122749	/nfs/dbraw/zinc/12/27/49/563122749.db2.gz	OTUJIXWHVZRCBM-UHFFFAOYSA-N	-1	0	456.297	2.905	1	30		JFEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)Cc1ccc(Br)cc1	ZINC000036185334	563123940	/nfs/dbraw/zinc/12/39/40/563123940.db2.gz	ASZMIIWBLHREJD-ZWKOTPCHSA-N	-1	0	479.396	2.608	1	30		JFEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(F)cc4)CC3)nc21	ZINC000040565639	563145658	/nfs/dbraw/zinc/14/56/58/563145658.db2.gz	CFUIMBNQFHKPPC-VFCFBJKWSA-N	-1	0	485.491	2.566	1	30		JFEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)Cc1cccc2ccccc21	ZINC000040766988	563148424	/nfs/dbraw/zinc/14/84/24/563148424.db2.gz	VDVUSLGSCIFUSA-FGZHOGPDSA-N	-1	0	450.560	2.999	1	30		JFEFRM
Cc1[n-]n(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1	ZINC000045320813	563188089	/nfs/dbraw/zinc/18/80/89/563188089.db2.gz	SKHUTAQLYXLVPL-DARPEHSRSA-N	-1	0	463.406	2.601	1	30		JFEFRM
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-]	ZINC000013840103	563001690	/nfs/dbraw/zinc/00/16/90/563001690.db2.gz	ZYHNUHSLMAJAAL-VIFPVBQESA-N	-1	0	464.283	2.692	1	30		JFEFRM
N=C(NN=Cc1cc(I)cc(I)c1[O-])c1ccncc1	ZINC000028568658	563070137	/nfs/dbraw/zinc/07/01/37/563070137.db2.gz	BUSPKMLCZFRDBF-CNHKJKLMSA-N	-1	0	492.058	2.736	1	30		JFEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1cccs1	ZINC000028766672	563078777	/nfs/dbraw/zinc/07/87/77/563078777.db2.gz	OGOZFSKPUSFZTO-JVEFHSRSSA-N	-1	0	471.597	2.643	1	30		JFEFRM
N#CCSc1nnc(Cc2csc(NCCC(=O)[O-])n2)n1NC(=O)c1ccc(Cl)cc1	ZINC000028815494	563079367	/nfs/dbraw/zinc/07/93/67/563079367.db2.gz	XXOSKHOFQSTKGG-UHFFFAOYSA-N	-1	0	477.959	2.865	1	30		JFEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c(C)n(C)c3ccc(OC)cc23)C(=O)[O-])cc1	ZINC000040973633	563161558	/nfs/dbraw/zinc/16/15/58/563161558.db2.gz	YRFZCPGAWONMLD-JOCHJYFZSA-N	-1	0	470.547	2.872	1	30		JFEFRM
Cc1[n-]n(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1	ZINC000045302892	563186823	/nfs/dbraw/zinc/18/68/23/563186823.db2.gz	OVUJEQYKQYWUEX-DARPEHSRSA-N	-1	0	463.406	2.601	1	30		JFEFRM
C=CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1	ZINC000049068614	563200973	/nfs/dbraw/zinc/20/09/73/563200973.db2.gz	ZFQJGLNBFLQEJP-OPEKNORGSA-N	-1	0	481.488	2.538	1	30		JFEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cncnc3)cc2)C(=O)[O-])CCCC1	ZINC000003820928	562929304	/nfs/dbraw/zinc/92/93/04/562929304.db2.gz	KTUCUQYEWVGDDQ-PMACEKPBSA-N	-1	0	470.595	2.639	1	30		JFEFRM
CC[C@H](C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000011688095	562957543	/nfs/dbraw/zinc/95/75/43/562957543.db2.gz	LHMNUSUGJQMNHO-ZEWNOJEFSA-N	-1	0	458.580	2.576	1	30		JFEFRM
CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CCN3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862470	563002903	/nfs/dbraw/zinc/00/29/03/563002903.db2.gz	XZFOATQBCODVSR-QFIPXVFZSA-N	-1	0	474.604	2.533	1	30		JFEFRM
COC(=O)c1[n-]c2c(c1C(=O)OC)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)ccc4[nH]1)C3=CC2=O	ZINC000013905855	563004428	/nfs/dbraw/zinc/00/44/28/563004428.db2.gz	YCPVLQOPAVUTAO-YDBLSZJJSA-N	-1	0	475.457	2.572	1	30		JFEFRM
CCOC(=O)c1cnc(N2CCN(C(=O)N=S(=O)([O-])c3ccccc3Cl)CC2)c(Cl)c1	ZINC000038245635	563133505	/nfs/dbraw/zinc/13/35/05/563133505.db2.gz	ICIHBWFXUFQYTQ-UHFFFAOYSA-N	-1	0	487.365	2.990	1	30		JFEFRM
C[C@H]1C=C[C@@H]2[C@H]3CC=CC=CC(=O)NCC[C@H](O)[C@@H]4NC(=O)C(=C4[O-])C(=O)CC/C=C/[C@@H]3C[C@@H]12	ZINC000042851232	563162889	/nfs/dbraw/zinc/16/28/89/563162889.db2.gz	YVLAFZPZBWKPAA-NUIRNGELSA-N	-1	0	466.578	2.660	1	30		JFEFRM
CCCSC1=C(SCCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)N4C)C1=O	ZINC000043100452	563167100	/nfs/dbraw/zinc/16/71/00/563167100.db2.gz	VNRNXGNHLYUMTB-TUHOXISRSA-N	-1	0	478.636	2.519	1	30		JFEFRM