smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C(=O)O[C@H]2C[C@@]3(C)O[C@H]3C[C@]3(C)[C@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)ccc1O	ZINC000095912657	560056994	/nfs/dbraw/zinc/05/69/94/560056994.db2.gz	QECPVEDYFWYCOV-QOIYBNBISA-N	-1	0	462.539	3.223	1	30	biogenic,in-vitro	JGEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2C#N)OCO3)c1Cl	ZINC000001544684	562920917	/nfs/dbraw/zinc/92/09/17/562920917.db2.gz	SFHTYTXFJBCUIC-UHFFFAOYSA-N	-1	0	466.884	3.351	1	30		JGEFRM
CCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@H](C#N)COCc1cccc(C(=O)[O-])c1	ZINC000013470951	562965381	/nfs/dbraw/zinc/96/53/81/562965381.db2.gz	VDRWKUPAXMUPEL-PKTZIBPZSA-N	-1	0	465.550	3.136	1	30		JGEFRM
COc1cc2ncnc(N3CCN(C(=S)Nc4cccc(C(=O)[O-])c4)CC3)c2cc1OC	ZINC000013474822	562966826	/nfs/dbraw/zinc/96/68/26/562966826.db2.gz	FHWIMRLSJGLGFL-UHFFFAOYSA-N	-1	0	453.524	3.085	1	30		JGEFRM
O=C([O-])CCO/N=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1	ZINC000013733249	562985555	/nfs/dbraw/zinc/98/55/55/562985555.db2.gz	GUTGDFJEUBLDBQ-SLEBQGDGSA-N	-1	0	487.965	3.500	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccs3)nc2)C(=O)[O-])CCCC1	ZINC000013859919	563001818	/nfs/dbraw/zinc/00/18/18/563001818.db2.gz	XAGKYUKUIURART-HKUYNNGSSA-N	-1	0	475.636	3.305	1	30		JGEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)S1	ZINC000026025365	563022035	/nfs/dbraw/zinc/02/20/35/563022035.db2.gz	FRHQVHMTYKLJJD-SFHVURJKSA-N	-1	0	450.335	3.344	1	30		JGEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc(Br)cc2)S1	ZINC000026027888	563022144	/nfs/dbraw/zinc/02/21/44/563022144.db2.gz	BKBROVJYNCYJLA-GOSISDBHSA-N	-1	0	450.335	3.344	1	30		JGEFRM
C[C@H](CS)C(=O)N1C[C@@H](NC(=O)[C@H](CS)Cc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)[O-]	ZINC000026579750	563031319	/nfs/dbraw/zinc/03/13/19/563031319.db2.gz	ZNARJYBXPNSEKX-SEPFQZFQSA-N	-1	0	486.659	3.178	1	30		JGEFRM
COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C(=O)[O-])C(=O)C=C35)[nH]c2c(OC)c1OC	ZINC000026746125	563035008	/nfs/dbraw/zinc/03/50/08/563035008.db2.gz	BNHSOBKGPBADAA-YDBLSZJJSA-N	-1	0	477.473	3.022	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)[O-])CCCC1	ZINC000027207842	563041788	/nfs/dbraw/zinc/04/17/88/563041788.db2.gz	UNHFRHXIQSVXSZ-SFTDATJTSA-N	-1	0	469.607	3.244	1	30		JGEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](S)Cc1ccccc1	ZINC000027864007	563052287	/nfs/dbraw/zinc/05/22/87/563052287.db2.gz	NKBFLPNYTZKMLW-KMDXXIMOSA-N	-1	0	476.598	3.484	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1ccccc1C(=O)c1ccccc1	ZINC000040576110	563146439	/nfs/dbraw/zinc/14/64/39/563146439.db2.gz	PKYZRFDOPMHZRQ-XZOQPEGZSA-N	-1	0	490.581	3.148	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)CC12CC3CC(CC(C3)C1)C2	ZINC000040764423	563148350	/nfs/dbraw/zinc/14/83/50/563148350.db2.gz	UPGCKDDCEMEWMU-MYEVTSJNSA-N	-1	0	458.624	3.210	1	30		JGEFRM
O=C(N=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1)NCc1ccccc1	ZINC000043080540	563167096	/nfs/dbraw/zinc/16/70/96/563167096.db2.gz	ZOAIWLIRJWOCGH-UHFFFAOYSA-N	-1	0	460.515	3.292	1	30		JGEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=O)N2CCN(c3ccnc4cc(Cl)ccc43)CC2)cc1	ZINC000045385483	563194406	/nfs/dbraw/zinc/19/44/06/563194406.db2.gz	DUVSGNLSZRBIPA-UHFFFAOYSA-N	-1	0	472.954	3.191	1	30		JGEFRM
Cc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1	ZINC000013470949	562965414	/nfs/dbraw/zinc/96/54/14/562965414.db2.gz	NNTUPYXNLBHBNY-RPBOFIJWSA-N	-1	0	485.540	3.260	1	30		JGEFRM
CC(C)(C)c1ccc(CNC(=S)NCc2ccc([N-]S(C)(=O)=O)c(C(=O)NO)c2)cc1	ZINC000013672860	562982785	/nfs/dbraw/zinc/98/27/85/562982785.db2.gz	PPAAWCXQBHGQGW-UHFFFAOYSA-N	-1	0	464.613	3.050	1	30		JGEFRM
O=C(NCCc1cccc2ccccc21)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O	ZINC000013779388	562991525	/nfs/dbraw/zinc/99/15/25/562991525.db2.gz	AHIFFVRJJVSTEC-QHCPKHFHSA-N	-1	0	454.438	3.173	1	30		JGEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1	ZINC000026027166	563022175	/nfs/dbraw/zinc/02/21/75/563022175.db2.gz	RMQVNBLKLOVVCH-SFHVURJKSA-N	-1	0	468.325	3.483	1	30		JGEFRM
CC(C)CCn1nc(-c2cccs2)c(=O)c(C2=NS(=O)(=O)c3cc(C#N)ccc3N2)c1[O-]	ZINC000029128732	563096464	/nfs/dbraw/zinc/09/64/64/563096464.db2.gz	HQMUNBZPLSZDOD-UHFFFAOYSA-N	-1	0	469.548	3.156	1	30		JGEFRM
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000013862438	563002916	/nfs/dbraw/zinc/00/29/16/563002916.db2.gz	ZSZSGGNFCMWYDF-QFIPXVFZSA-N	-1	0	465.552	3.330	1	30		JGEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\[O-])c4ccc(F)cc4)CC3)c(F)c21	ZINC000026402543	563027637	/nfs/dbraw/zinc/02/76/37/563027637.db2.gz	HHWPYSHRMQFQFC-TURZUDJPSA-N	-1	0	488.466	3.137	1	30		JGEFRM
CC1=C(CSC[C@@H](C)C(=O)CN2CCC[C@H]2C(=O)[O-])C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	ZINC000027106782	563040324	/nfs/dbraw/zinc/04/03/24/563040324.db2.gz	PJMIJTXJEZJUBC-YIEPVFBUSA-N	-1	0	459.608	3.161	1	30		JGEFRM
O=C[C@H](CC(=O)[O-])NC(=O)CCCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1	ZINC000028569202	563070399	/nfs/dbraw/zinc/07/03/99/563070399.db2.gz	NXMGXYQUQCIYRY-FQEVSTJZSA-N	-1	0	491.548	3.212	1	30		JGEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1ccccc1	ZINC000029476692	563104917	/nfs/dbraw/zinc/10/49/17/563104917.db2.gz	ZSLOSCKFJWHNAC-OIBXWCBGSA-N	-1	0	479.602	3.060	1	30		JGEFRM
CCOC(=O)c1cc(C#N)c(N2CC(C(=O)[N-]S(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C	ZINC000034845289	563116815	/nfs/dbraw/zinc/11/68/15/563116815.db2.gz	FZGNWTQJSVKAPD-UHFFFAOYSA-N	-1	0	476.942	3.015	1	30		JGEFRM
CCOC(=O)c1cnc(N2CC(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)C2)c(Cl)c1	ZINC000035821119	563120466	/nfs/dbraw/zinc/12/04/66/563120466.db2.gz	NSNYUHLSOAUSPF-UHFFFAOYSA-N	-1	0	464.352	3.408	1	30		JGEFRM
O=C([O-])c1ccc(OCC#CCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1	ZINC000040564909	563145474	/nfs/dbraw/zinc/14/54/74/563145474.db2.gz	SBFVWWACEPTXMV-UHFFFAOYSA-N	-1	0	470.481	3.216	1	30		JGEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(F)cc4)CC3)cc21	ZINC000040566819	563145842	/nfs/dbraw/zinc/14/58/42/563145842.db2.gz	XXMFNOQIWRYMJX-SGWCAAJKSA-N	-1	0	484.503	3.171	1	30		JGEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)N=NC(C)c4ccccn4)CC3)cc21	ZINC000040764105	563148134	/nfs/dbraw/zinc/14/81/34/563148134.db2.gz	FBYKEBKFHOKJRV-DICXZTSXSA-N	-1	0	496.568	3.086	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)CC12CC3CC(CC(C3)C1)C2	ZINC000040764424	563148368	/nfs/dbraw/zinc/14/83/68/563148368.db2.gz	UPGCKDDCEMEWMU-QDRKLCIKSA-N	-1	0	458.624	3.210	1	30		JGEFRM
O=C([O-])c1cccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc32)c1	ZINC000040979992	563162478	/nfs/dbraw/zinc/16/24/78/563162478.db2.gz	BGWIPJLWWIUCRL-UHFFFAOYSA-N	-1	0	484.921	3.285	1	30		JGEFRM
COC(=O)c1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C([O-])c3ccccc3S2(=O)=O)cc1	ZINC000045366770	563193174	/nfs/dbraw/zinc/19/31/74/563193174.db2.gz	FHOBOVXBWGYQGG-UHFFFAOYSA-N	-1	0	477.494	3.470	1	30		JGEFRM
[NH3+][C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)[O-])C(=O)[O-]	ZINC000085589091	571784297	/nfs/dbraw/zinc/78/42/97/571784297.db2.gz	DXFWBOQUFGDWDP-HEZGWBLQSA-N	-1	0	453.601	3.490	1	30	endogenous,in-man	JGEFRM
N#CC1(OC(=O)Cc2ccccc2)CCN(C(=O)N=S(=O)([O-])c2ccc(Cl)cc2)CC1	ZINC000013553921	562973493	/nfs/dbraw/zinc/97/34/93/562973493.db2.gz	XACJCUXCVSVDBT-UHFFFAOYSA-N	-1	0	461.927	3.087	1	30		JGEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C#Cc3ccccc3)OC)cc2)cc1	ZINC000026012182	563021695	/nfs/dbraw/zinc/02/16/95/563021695.db2.gz	XFLXFAKGEAQTOI-DNQXCXABSA-N	-1	0	465.527	3.160	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccncc3)cc2)C(=O)[O-])CCCC1	ZINC000027210336	563041917	/nfs/dbraw/zinc/04/19/17/563041917.db2.gz	ZYXSKPRYUNSPII-RTWAWAEBSA-N	-1	0	469.607	3.244	1	30		JGEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](S)Cc1ccccc1	ZINC000027849093	563051882	/nfs/dbraw/zinc/05/18/82/563051882.db2.gz	NKBFLPNYTZKMLW-HJOGWXRNSA-N	-1	0	476.598	3.484	1	30		JGEFRM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCC2	ZINC000028564969	563069269	/nfs/dbraw/zinc/06/92/69/563069269.db2.gz	GKVLNEIANLMABO-UHFFFAOYSA-N	-1	0	453.498	3.427	1	30		JGEFRM
Cc1cc(C(=O)NCCCCCC(=O)N[C@H](C=O)CC(=O)[O-])ccc1Nc1cnc2ccccc2n1	ZINC000028569203	563070378	/nfs/dbraw/zinc/07/03/78/563070378.db2.gz	CBFYXUHDIMUKQI-IBGZPJMESA-N	-1	0	491.548	3.130	1	30		JGEFRM
CCCCCCCCCCCCCC[C@H](O)OC[C@@H](O)CO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000038377594	563134018	/nfs/dbraw/zinc/13/40/18/563134018.db2.gz	RPZLJDFLPRHXGM-HSALFYBXSA-N	-1	0	485.555	3.319	1	30	in-vivo	JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1ccccc1C(=O)c1ccccc1	ZINC000040576108	563146467	/nfs/dbraw/zinc/14/64/67/563146467.db2.gz	PKYZRFDOPMHZRQ-DHIUTWEWSA-N	-1	0	490.581	3.148	1	30		JGEFRM
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000013862439	563002875	/nfs/dbraw/zinc/00/28/75/563002875.db2.gz	ZSZSGGNFCMWYDF-JOCHJYFZSA-N	-1	0	465.552	3.330	1	30		JGEFRM
CC(C)(C)C(=O)OCOC(=O)N=C([N-]C(=O)OCOC(=O)C(C)(C)C)NCc1ccccc1	ZINC000026153493	563022538	/nfs/dbraw/zinc/02/25/38/563022538.db2.gz	MVNKPEGJEZCHNB-UHFFFAOYSA-N	-1	0	465.503	3.089	1	30		JGEFRM
CO[C@@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026168576	563023207	/nfs/dbraw/zinc/02/32/07/563023207.db2.gz	HAGLIWSXXXJOAR-HSQYWUDLSA-N	-1	0	484.618	3.228	1	30		JGEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1cc2c(cc1Cl)OCO2	ZINC000026383977	563026891	/nfs/dbraw/zinc/02/68/91/563026891.db2.gz	LDRKTZLCIMESDY-KSSFIOAISA-N	-1	0	460.939	3.451	1	30		JGEFRM
COc1ccc2c(/C(=N/S(=O)(=O)C(F)(F)F)N(C)CC(=O)[O-])cccc2c1C(F)(F)F	ZINC000026568455	563029792	/nfs/dbraw/zinc/02/97/92/563029792.db2.gz	CVIWGIMJGJYESM-IWIPYMOSSA-N	-1	0	472.363	3.480	1	30		JGEFRM
CCC[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000026829017	563036169	/nfs/dbraw/zinc/03/61/69/563036169.db2.gz	QXMSHRAINFQLIJ-MOPGFXCFSA-N	-1	0	475.636	3.450	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3cccnc3)cc2)C(=O)[O-])CCCC1	ZINC000027207846	563041823	/nfs/dbraw/zinc/04/18/23/563041823.db2.gz	UNHFRHXIQSVXSZ-RTWAWAEBSA-N	-1	0	469.607	3.244	1	30		JGEFRM
N#Cc1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)C(=O)[O-])cc2)cc1	ZINC000027522339	563045126	/nfs/dbraw/zinc/04/51/26/563045126.db2.gz	WVDBZKCLVKPIHE-QFIPXVFZSA-N	-1	0	462.483	3.120	1	30		JGEFRM
O=C([O-])[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	ZINC000027769264	563051695	/nfs/dbraw/zinc/05/16/95/563051695.db2.gz	RQBROEVOERHIRF-UIOOFZCWSA-N	-1	0	466.537	3.390	1	30		JGEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1cccc2ccccc21)NC(=O)[C@H](S)Cc1ccccc1	ZINC000027853714	563051984	/nfs/dbraw/zinc/05/19/84/563051984.db2.gz	PFSPSDHEYBMTQM-KMDXXIMOSA-N	-1	0	476.598	3.484	1	30		JGEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1cccc2ccccc21)NC(=O)[C@@H](S)Cc1ccccc1	ZINC000027857831	563052080	/nfs/dbraw/zinc/05/20/80/563052080.db2.gz	PFSPSDHEYBMTQM-HJOGWXRNSA-N	-1	0	476.598	3.484	1	30		JGEFRM
CC(C)C[C@@H](C(=O)[O-])N1Cc2ccccc2C[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O	ZINC000028021989	563055307	/nfs/dbraw/zinc/05/53/07/563055307.db2.gz	MVSZLSBZJCTXKA-FDFHNCONSA-N	-1	0	454.592	3.097	1	30		JGEFRM
Cc1ccc(C#Cc2ccc(S(=O)(=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801774	563115714	/nfs/dbraw/zinc/11/57/14/563115714.db2.gz	OIBWGGKYJHWGPB-DEOSSOPVSA-N	-1	0	487.533	3.308	1	30		JGEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)NCCO)CC3)cc2C2=CCCCC2)[n-]1	ZINC000035850257	563120782	/nfs/dbraw/zinc/12/07/82/563120782.db2.gz	SWPGDCRPXQMSIA-UHFFFAOYSA-N	-1	0	462.554	3.372	1	30		JGEFRM
CS(=O)(=O)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCCCC3)c2)CC1	ZINC000035974869	563121653	/nfs/dbraw/zinc/12/16/53/563121653.db2.gz	AOPYRPVBZZQJMJ-UHFFFAOYSA-N	-1	0	495.605	3.242	1	30		JGEFRM
O=C([O-])c1ccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCc4ccccc4Cl)cc32)cc1	ZINC000040424207	563142750	/nfs/dbraw/zinc/14/27/50/563142750.db2.gz	NNCLDJYKDAGUFL-UHFFFAOYSA-N	-1	0	484.921	3.285	1	30		JGEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)N=NCc4ccccc4)CC3)cc21	ZINC000040564846	563145380	/nfs/dbraw/zinc/14/53/80/563145380.db2.gz	YJWPJFIHMVHJDA-WGARJPEWSA-N	-1	0	481.553	3.301	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)C(c1ccccc1)c1ccccc1	ZINC000040568340	563146270	/nfs/dbraw/zinc/14/62/70/563146270.db2.gz	JXLYEPBLSGGHGB-DHIUTWEWSA-N	-1	0	476.598	3.435	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)C(c1ccccc1)c1ccccc1	ZINC000040568342	563146289	/nfs/dbraw/zinc/14/62/89/563146289.db2.gz	JXLYEPBLSGGHGB-XZOQPEGZSA-N	-1	0	476.598	3.435	1	30		JGEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061906496	563210469	/nfs/dbraw/zinc/21/04/69/563210469.db2.gz	NWMNKHGXYLPTAC-JOCHJYFZSA-N	-1	0	471.966	3.129	3	30		JGEFRM
C[C@@]12CC[C@@H]3[C@](C)(CCC[N+]3([O-])CC(=O)Nc3ccc(NC(=O)CCCC(=O)[O-])cc3)[C@@H]1O2	ZINC000033821351	717122096	/nfs/dbraw/zinc/12/20/96/717122096.db2.gz	VFIZFTGABDUGCF-UBWSOYPWSA-N	-1	0	459.543	3.253	1	30	in-vivo	JGEFRM
CC[C@@H](C)[C@H](S)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])[C@@H](C)c1ccccc1	ZINC000013747280	562988358	/nfs/dbraw/zinc/98/83/58/562988358.db2.gz	NRYHNFJZVXIWQC-CTDHHTNQSA-N	-1	0	472.607	3.137	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)nc2)C(=O)[O-])CCCC1	ZINC000013859913	563001792	/nfs/dbraw/zinc/00/17/92/563001792.db2.gz	OTJKFLHQYZKECX-SFTDATJTSA-N	-1	0	469.607	3.244	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000013859921	563001803	/nfs/dbraw/zinc/00/18/03/563001803.db2.gz	PESRIAJACJCNSF-OALUTQOASA-N	-1	0	475.636	3.305	1	30		JGEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1cc2c(cc1Cl)OCO2	ZINC000026383973	563026906	/nfs/dbraw/zinc/02/69/06/563026906.db2.gz	LDRKTZLCIMESDY-KDOFPFPSSA-N	-1	0	460.939	3.451	1	30		JGEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(OC)cc4)CC3)cc21	ZINC000026467868	563027830	/nfs/dbraw/zinc/02/78/30/563027830.db2.gz	FRFUZQGAPHNGMS-XAYXJRQQSA-N	-1	0	496.539	3.040	1	30		JGEFRM
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1	ZINC000028569146	563070291	/nfs/dbraw/zinc/07/02/91/563070291.db2.gz	BQNYNGHVXCUJQO-NRFANRHFSA-N	-1	0	497.511	3.075	1	30		JGEFRM
O=C(NCCC1CCN(S(=O)(=O)N=C([O-])NC2CCCCC2)CC1)c1cccc2cccnc21	ZINC000039200848	563136385	/nfs/dbraw/zinc/13/63/85/563136385.db2.gz	YOCIXKCKCKCAQW-UHFFFAOYSA-N	-1	0	487.626	3.148	1	30		JGEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl	ZINC000061906454	563210487	/nfs/dbraw/zinc/21/04/87/563210487.db2.gz	JODFJGSSFBPNGJ-NRFANRHFSA-N	-1	0	480.373	3.294	3	30		JGEFRM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccccc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000004019477	562931877	/nfs/dbraw/zinc/93/18/77/562931877.db2.gz	STVVMQJSKLQUPQ-RXVVDRJESA-N	-1	0	459.531	3.363	1	30		JGEFRM
O=S(=O)(N=C([O-])Nc1ccc(-c2nn[nH]n2)cc1OC(F)(F)F)c1ccc(Cl)cc1	ZINC000013673956	562982955	/nfs/dbraw/zinc/98/29/55/562982955.db2.gz	DSIQNJSBFCVXOV-UHFFFAOYSA-N	-1	0	462.797	3.134	1	30		JGEFRM
COc1ccccc1-c1ccc(C[C@@H](NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)[O-])cn1	ZINC000013859925	563001834	/nfs/dbraw/zinc/00/18/34/563001834.db2.gz	KCBZGRILJHHHLC-IRLDBZIGSA-N	-1	0	499.633	3.253	1	30		JGEFRM
CCCCCCCC[C@H]([NH2+][C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000036222727	563124631	/nfs/dbraw/zinc/12/46/31/563124631.db2.gz	CKNHXDLZEFXBNR-IHPCNDPISA-N	-1	0	461.559	3.086	1	30		JGEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061906497	563210485	/nfs/dbraw/zinc/21/04/85/563210485.db2.gz	NWMNKHGXYLPTAC-QFIPXVFZSA-N	-1	0	471.966	3.129	3	30		JGEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061908549	563210803	/nfs/dbraw/zinc/21/08/03/563210803.db2.gz	YVTIRGFVDVHGQK-JOCHJYFZSA-N	-1	0	471.966	3.129	3	30		JGEFRM
COCOc1cc([O-])c(C(=O)/C=C/c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1	ZINC000013119473	562961379	/nfs/dbraw/zinc/96/13/79/562961379.db2.gz	QFHIMBFWWKHSJP-FNORWQNLSA-N	-1	0	464.467	3.219	3	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3cccs3)nc2)C(=O)[O-])CCCC1	ZINC000013859920	563001866	/nfs/dbraw/zinc/00/18/66/563001866.db2.gz	XAGKYUKUIURART-MJGOQNOKSA-N	-1	0	475.636	3.305	1	30		JGEFRM
O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1ccc(O)c(Br)c1)=N\[O-]	ZINC000015268940	563011465	/nfs/dbraw/zinc/01/14/65/563011465.db2.gz	XEBJFQMMTPIWKF-STZFKDTASA-N	-1	0	472.133	3.354	1	30		JGEFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COc3cccc4c3C/C(=C\c3cccs3)C4=O)[C@H](C)[C@H]12	ZINC000026490322	563028535	/nfs/dbraw/zinc/02/85/35/563028535.db2.gz	HHIMOIUXVHRVNX-PTVMAYDLSA-N	-1	0	465.527	3.146	1	30		JGEFRM
Cc1ccc(=O)n([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000026666543	563032996	/nfs/dbraw/zinc/03/29/96/563032996.db2.gz	LUQZWCBOERIKEO-JOCHJYFZSA-N	-1	0	469.519	3.339	1	30		JGEFRM
O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)[N-]S(=O)(=O)c2ccccc2)no1)NO	ZINC000028701888	563074408	/nfs/dbraw/zinc/07/44/08/563074408.db2.gz	JBPHFUSOSQRLMX-MRXNPFEDSA-N	-1	0	464.544	3.493	1	30		JGEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)CCc1ccccc1	ZINC000028767969	563078853	/nfs/dbraw/zinc/07/88/53/563078853.db2.gz	YHBZPEMEVMDOGD-PYZFAZKISA-N	-1	0	463.596	3.135	1	30		JGEFRM
C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)[N-]S(C)(=O)=O)n2C)c1ccccc1	ZINC000028822406	563081143	/nfs/dbraw/zinc/08/11/43/563081143.db2.gz	PFVBQDGXJUNELS-AWEZNQCLSA-N	-1	0	490.549	3.140	1	30		JGEFRM
N#Cc1ccc(-c2ccc(S(=O)(=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801868	563115796	/nfs/dbraw/zinc/11/57/96/563115796.db2.gz	NOEGDKHKBSNSLW-QFIPXVFZSA-N	-1	0	474.494	3.138	1	30		JGEFRM
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(F)cc3)CC2)nc1C	ZINC000034846305	563116852	/nfs/dbraw/zinc/11/68/52/563116852.db2.gz	LMMAPNCJSSIUOS-UHFFFAOYSA-N	-1	0	488.541	3.280	1	30		JGEFRM
O=C([O-])CCC(N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccs1	ZINC000008680930	562951166	/nfs/dbraw/zinc/95/11/66/562951166.db2.gz	SQRGNULYEONVMB-HMMYKYKNSA-N	-1	0	452.514	3.122	3	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000013859922	563001807	/nfs/dbraw/zinc/00/18/07/563001807.db2.gz	PESRIAJACJCNSF-MOPGFXCFSA-N	-1	0	475.636	3.305	1	30		JGEFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)[O-])cn1	ZINC000013859926	563001843	/nfs/dbraw/zinc/00/18/43/563001843.db2.gz	KCBZGRILJHHHLC-UNMCSNQZSA-N	-1	0	499.633	3.253	1	30		JGEFRM
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862429	563002795	/nfs/dbraw/zinc/00/27/95/563002795.db2.gz	ZOSFRKHRZHSICA-RUZDIDTESA-N	-1	0	459.523	3.268	1	30		JGEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C#Cc3ccccc3)OC)cc2)cc1	ZINC000026012190	563021708	/nfs/dbraw/zinc/02/17/08/563021708.db2.gz	XFLXFAKGEAQTOI-RPWUZVMVSA-N	-1	0	465.527	3.160	1	30		JGEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1	ZINC000028767967	563078901	/nfs/dbraw/zinc/07/89/01/563078901.db2.gz	YHBZPEMEVMDOGD-YSEONIHWSA-N	-1	0	463.596	3.135	1	30		JGEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(Br)cc23)C(=O)[O-])cc1	ZINC000035880809	563121086	/nfs/dbraw/zinc/12/10/86/563121086.db2.gz	KIWWTPJSIDMQDE-FQEVSTJZSA-N	-1	0	491.363	3.307	1	30		JGEFRM
Cc1ccc(NC(=NC#N)Nc2ccccc2Br)c([O-])c1S(=O)(=O)N(C)C	ZINC000036143844	563122731	/nfs/dbraw/zinc/12/27/31/563122731.db2.gz	WEGWRFJDASFVFU-UHFFFAOYSA-N	-1	0	452.334	3.075	1	30		JGEFRM
CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1)c1ccccc1	ZINC000040762754	563147899	/nfs/dbraw/zinc/14/78/99/563147899.db2.gz	KCYZWQTVAXICQA-XAYXJRQQSA-N	-1	0	478.524	3.346	1	30		JGEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061897196	563209832	/nfs/dbraw/zinc/20/98/32/563209832.db2.gz	WBDRNYLYSFGLOU-MHZLTWQESA-N	-1	0	487.581	3.453	3	30		JGEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061906531	563210474	/nfs/dbraw/zinc/21/04/74/563210474.db2.gz	WWVKMMGPGGSYED-MHZLTWQESA-N	-1	0	487.581	3.453	3	30		JGEFRM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000008686509	562952779	/nfs/dbraw/zinc/95/27/79/562952779.db2.gz	AFYULNLQVONRKM-BUVRLJJBSA-N	-1	0	454.552	3.275	1	30		JGEFRM
CONC(=O)c1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O	ZINC000013672862	562982805	/nfs/dbraw/zinc/98/28/05/562982805.db2.gz	XMIPIWYUOYYHNF-UHFFFAOYSA-N	-1	0	478.640	3.222	1	30		JGEFRM
CCC[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000013859935	563001794	/nfs/dbraw/zinc/00/17/94/563001794.db2.gz	QXMSHRAINFQLIJ-RBUKOAKNSA-N	-1	0	475.636	3.450	1	30		JGEFRM
N#Cc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000014956914	563007764	/nfs/dbraw/zinc/00/77/64/563007764.db2.gz	GGKPWIXGKBVTFC-QGZVFWFLSA-N	-1	0	469.457	3.401	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccn3)cc2)C(=O)[O-])CCCC1	ZINC000027208792	563041899	/nfs/dbraw/zinc/04/18/99/563041899.db2.gz	GLJHCJUMSYVCCO-SFTDATJTSA-N	-1	0	469.607	3.244	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccco3)cc2)C(=O)[O-])CCCC1	ZINC000027209123	563041904	/nfs/dbraw/zinc/04/19/04/563041904.db2.gz	OTENDJVSLXDEDQ-ICSRJNTNSA-N	-1	0	458.580	3.442	1	30		JGEFRM
CC(C)CCn1c(Cn2c3ccccc3n(CC(=O)[N-]S(C)(=O)=O)c2=O)nc2ccccc21	ZINC000028569972	563070570	/nfs/dbraw/zinc/07/05/70/563070570.db2.gz	JEVLACRSBVBHHC-UHFFFAOYSA-N	-1	0	469.567	3.163	1	30		JGEFRM
NC(=NOC[C@H](O)CO)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1	ZINC000034802812	563116236	/nfs/dbraw/zinc/11/62/36/563116236.db2.gz	KWLYBAALWYCPQF-GFCCVEGCSA-N	-1	0	485.349	3.269	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc2cc(Cl)ccc2[nH]1	ZINC000036185310	563123886	/nfs/dbraw/zinc/12/38/86/563123886.db2.gz	JEPSAZWECLMRJP-PKOBYXMFSA-N	-1	0	459.955	3.052	1	30		JGEFRM
COCCOc1sc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)cc1C	ZINC000045325015	563189400	/nfs/dbraw/zinc/18/94/00/563189400.db2.gz	QDNFPGPYDSKNSC-UHFFFAOYSA-N	-1	0	456.365	3.016	1	30		JGEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061897194	563209824	/nfs/dbraw/zinc/20/98/24/563209824.db2.gz	WBDRNYLYSFGLOU-HHHXNRCGSA-N	-1	0	487.581	3.453	3	30		JGEFRM
O=C1c2[nH]cc3c2C(=NCC3)C2=C1NCCc1cc(Br)c([O-])c(Br)c12	ZINC000001618509	562921598	/nfs/dbraw/zinc/92/15/98/562921598.db2.gz	WLSLCUCNBRINFC-UHFFFAOYSA-N	-1	0	463.129	3.344	1	30		JGEFRM
CCOC(=O)Cc1csc(N=NCc2cc(Br)c([O-])c(Br)c2)n1	ZINC000004617299	562933532	/nfs/dbraw/zinc/93/35/32/562933532.db2.gz	HPFDODIOZRTJML-UBKPWBPPSA-N	-1	0	463.151	3.347	1	30		JGEFRM
O=C(NCCc1ccc2ccccc2c1)[C@H](CC#Cc1ccc(F)cc1F)NC[P@](=O)([O-])O	ZINC000013779390	562991567	/nfs/dbraw/zinc/99/15/67/562991567.db2.gz	DFRCZIKJZLJTJF-QHCPKHFHSA-N	-1	0	472.428	3.312	1	30		JGEFRM
O=C(NCCc1cccc2ccccc21)[C@H](CC#Cc1ccc(F)cc1F)NC[P@](=O)([O-])O	ZINC000013779389	562991582	/nfs/dbraw/zinc/99/15/82/562991582.db2.gz	NDQILPDHDFUVFK-QHCPKHFHSA-N	-1	0	472.428	3.312	1	30		JGEFRM
CCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000013859934	563001760	/nfs/dbraw/zinc/00/17/60/563001760.db2.gz	QXMSHRAINFQLIJ-OALUTQOASA-N	-1	0	475.636	3.450	1	30		JGEFRM
COc1ccc(C#N)cc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014957009	563007760	/nfs/dbraw/zinc/00/77/60/563007760.db2.gz	ZIPBJYAJKROKTE-HNNXBMFYSA-N	-1	0	499.483	3.410	1	30		JGEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)S1	ZINC000026025372	563022047	/nfs/dbraw/zinc/02/20/47/563022047.db2.gz	FRHQVHMTYKLJJD-GOSISDBHSA-N	-1	0	450.335	3.344	1	30		JGEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc(Br)cc2)S1	ZINC000026027895	563022150	/nfs/dbraw/zinc/02/21/50/563022150.db2.gz	BKBROVJYNCYJLA-SFHVURJKSA-N	-1	0	450.335	3.344	1	30		JGEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000026027820	563022178	/nfs/dbraw/zinc/02/21/78/563022178.db2.gz	LNIFXTITWLQGLX-SFHVURJKSA-N	-1	0	468.325	3.483	1	30		JGEFRM
CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH]cn2)Cc2ccc(C#N)cc2)c1)C(=O)[O-]	ZINC000026144682	563022238	/nfs/dbraw/zinc/02/22/38/563022238.db2.gz	PMOBHNORZCLDTE-QHCPKHFHSA-N	-1	0	477.590	3.420	1	30		JGEFRM
CC(C)CCn1nc(-c2cccs2)c(=O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c1[O-]	ZINC000029129014	563096568	/nfs/dbraw/zinc/09/65/68/563096568.db2.gz	WOSWZDAGSOOHJQ-UHFFFAOYSA-N	-1	0	499.574	3.187	1	30		JGEFRM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1	ZINC000034718071	563114881	/nfs/dbraw/zinc/11/48/81/563114881.db2.gz	GSSLBJTVDQSOBI-UHFFFAOYSA-N	-1	0	488.737	3.155	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cc2cc(Cl)ccc2[nH]1	ZINC000036185308	563123874	/nfs/dbraw/zinc/12/38/74/563123874.db2.gz	JEPSAZWECLMRJP-IEBWSBKVSA-N	-1	0	459.955	3.052	1	30		JGEFRM
COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCC(=O)[O-])c(OC)c2)cc(OC)c1OC	ZINC000045370667	563193673	/nfs/dbraw/zinc/19/36/73/563193673.db2.gz	ANOLMPZAOPTFTJ-CDJQDVQCSA-N	-1	0	458.463	3.489	1	30		JGEFRM
CCOC(=O)[C@H]1[C@H](c2ccccc2)NC(=O)[N-][C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101388111	569795707	/nfs/dbraw/zinc/79/57/07/569795707.db2.gz	PYWKBQPXEZYRDD-GBIKHYSHSA-N	-1	0	482.299	3.377	2	30		JGEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F	ZINC000013539750	562973111	/nfs/dbraw/zinc/97/31/11/562973111.db2.gz	NSYVTQVHHYPQDL-NSHDSACASA-N	-1	0	471.306	3.206	1	30		JGEFRM
N#Cc1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)C(=O)[O-])cc2)cc1	ZINC000013797869	562993527	/nfs/dbraw/zinc/99/35/27/562993527.db2.gz	WVDBZKCLVKPIHE-JOCHJYFZSA-N	-1	0	462.483	3.120	1	30		JGEFRM
COc1ccc(C#N)cc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014957005	563007820	/nfs/dbraw/zinc/00/78/20/563007820.db2.gz	ZIPBJYAJKROKTE-OAHLLOKOSA-N	-1	0	499.483	3.410	1	30		JGEFRM
CO[C@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026168581	563023196	/nfs/dbraw/zinc/02/31/96/563023196.db2.gz	HAGLIWSXXXJOAR-WTNAPCKOSA-N	-1	0	484.618	3.228	1	30		JGEFRM
COc1cc([C@H]2Oc3cc(/C=C/C(=O)c4c([O-])cc(O)cc4O)cc(OC)c3O[C@@H]2CO)ccc1O	ZINC000026579753	563031264	/nfs/dbraw/zinc/03/12/64/563031264.db2.gz	ZKQXPTYOQFOOMU-AFMQLUKHSA-N	-1	0	496.468	3.296	1	30		JGEFRM
C[C@H](CS)C(=O)N1C[C@@H](NC(=O)[C@@H](CS)Cc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)[O-]	ZINC000026579749	563031300	/nfs/dbraw/zinc/03/13/00/563031300.db2.gz	ZNARJYBXPNSEKX-XXMUNEJQSA-N	-1	0	486.659	3.178	1	30		JGEFRM
CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000027769205	563051697	/nfs/dbraw/zinc/05/16/97/563051697.db2.gz	CDKGUBGMNJVADH-FKBYEOEOSA-N	-1	0	454.592	3.411	1	30		JGEFRM
CC(C)(C)c1ccc(CNC(=S)NCc2ccc([N-]S(C)(=O)=O)c(S(C)(=O)=O)c2)cc1	ZINC000028461193	563064603	/nfs/dbraw/zinc/06/46/03/563064603.db2.gz	VUZKEUMRGDMAPT-UHFFFAOYSA-N	-1	0	483.681	3.335	1	30		JGEFRM
Cc1ccc(C#Cc2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801775	563115702	/nfs/dbraw/zinc/11/57/02/563115702.db2.gz	OIBWGGKYJHWGPB-XMMPIXPASA-N	-1	0	487.533	3.308	1	30		JGEFRM
N#Cc1ccc(-c2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801869	563115768	/nfs/dbraw/zinc/11/57/68/563115768.db2.gz	NOEGDKHKBSNSLW-JOCHJYFZSA-N	-1	0	474.494	3.138	1	30		JGEFRM
CCCCCCCC[C@H]([NH2+][C@@H](CC)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000036222718	563124654	/nfs/dbraw/zinc/12/46/54/563124654.db2.gz	MMGCSVIXPMTZFM-ACRUOGEOSA-N	-1	0	475.586	3.476	1	30		JGEFRM
CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1)c1ccc(F)cc1	ZINC000040763347	563148038	/nfs/dbraw/zinc/14/80/38/563148038.db2.gz	BTFYQTJQEKTLSN-QUPMIFSKSA-N	-1	0	496.514	3.486	1	30		JGEFRM
CCC[C@]1([C@@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049111525	563202314	/nfs/dbraw/zinc/20/23/14/563202314.db2.gz	FQIJQFSQKBIQEC-UPVQGACJSA-N	-1	0	467.547	3.348	1	30		JGEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl	ZINC000061906453	563210477	/nfs/dbraw/zinc/21/04/77/563210477.db2.gz	JODFJGSSFBPNGJ-OAQYLSRUSA-N	-1	0	480.373	3.294	3	30		JGEFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061906530	563210480	/nfs/dbraw/zinc/21/04/80/563210480.db2.gz	WWVKMMGPGGSYED-HHHXNRCGSA-N	-1	0	487.581	3.453	3	30		JGEFRM
COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccccc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000004019478	562931887	/nfs/dbraw/zinc/93/18/87/562931887.db2.gz	STVVMQJSKLQUPQ-GHTZIAJQSA-N	-1	0	459.531	3.363	1	30		JGEFRM
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)[C@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013861180	563002370	/nfs/dbraw/zinc/00/23/70/563002370.db2.gz	QXLWGPXGKOGWFM-DWJNZPNVSA-N	-1	0	486.634	3.356	1	30		JGEFRM
CN(C)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC/C1=N\OCc1ccccc1	ZINC000028708645	563075811	/nfs/dbraw/zinc/07/58/11/563075811.db2.gz	PKJWFWLWSIHDIR-YTWDJBGZSA-N	-1	0	493.539	3.282	1	30		JGEFRM
NC(=NOC[C@@H](O)CO)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1	ZINC000034802817	563116227	/nfs/dbraw/zinc/11/62/27/563116227.db2.gz	KWLYBAALWYCPQF-LBPRGKRZSA-N	-1	0	485.349	3.269	1	30		JGEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(Br)cc23)C(=O)[O-])cc1	ZINC000035880810	563121121	/nfs/dbraw/zinc/12/11/21/563121121.db2.gz	KIWWTPJSIDMQDE-HXUWFJFHSA-N	-1	0	491.363	3.307	1	30		JGEFRM
Cc1[n-]n(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(=O)c1N=Nc1ccc(Cl)cc1	ZINC000045258568	563182966	/nfs/dbraw/zinc/18/29/66/563182966.db2.gz	CKSHKWTUSNVIOU-NJNXFGOHSA-N	-1	0	452.854	3.346	1	30		JGEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)[O-])c2)cc1	ZINC000013740760	562986956	/nfs/dbraw/zinc/98/69/56/562986956.db2.gz	IWTLSNQWFCQMPR-UHFFFAOYSA-N	-1	0	480.524	3.500	1	30		JGEFRM
CC[C@@H](C)[C@H](S)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])[C@H](C)c1ccccc1	ZINC000013747284	562988371	/nfs/dbraw/zinc/98/83/71/562988371.db2.gz	NRYHNFJZVXIWQC-IVZPRWNWSA-N	-1	0	472.607	3.137	1	30		JGEFRM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013861182	563002375	/nfs/dbraw/zinc/00/23/75/563002375.db2.gz	CLFZKEZRSHMJQM-OVOMFJRRSA-N	-1	0	486.634	3.212	1	30		JGEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1	ZINC000026027176	563022142	/nfs/dbraw/zinc/02/21/42/563022142.db2.gz	RMQVNBLKLOVVCH-GOSISDBHSA-N	-1	0	468.325	3.483	1	30		JGEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000026027812	563022167	/nfs/dbraw/zinc/02/21/67/563022167.db2.gz	LNIFXTITWLQGLX-GOSISDBHSA-N	-1	0	468.325	3.483	1	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccncc3)cc2)C(=O)[O-])CCCC1	ZINC000027210332	563041932	/nfs/dbraw/zinc/04/19/32/563041932.db2.gz	ZYXSKPRYUNSPII-SFTDATJTSA-N	-1	0	469.607	3.244	1	30		JGEFRM
O=C[C@H](CC(=O)[O-])NC(=O)c1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cs1	ZINC000028569290	563070395	/nfs/dbraw/zinc/07/03/95/563070395.db2.gz	IQJWCIDJRGGQHP-INIZCTEOSA-N	-1	0	489.513	3.459	1	30		JGEFRM
CN(C)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC/C1=N\OCc1ccccc1	ZINC000028708643	563075873	/nfs/dbraw/zinc/07/58/73/563075873.db2.gz	PKJWFWLWSIHDIR-PJZBTWFMSA-N	-1	0	493.539	3.282	1	30		JGEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2C#N)OCO3)c1Cl	ZINC000029411073	563103215	/nfs/dbraw/zinc/10/32/15/563103215.db2.gz	LAJWTDLCTDQOJG-UHFFFAOYSA-N	-1	0	466.884	3.351	1	30		JGEFRM
O=C([O-])c1ccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc32)cc1	ZINC000040428996	563143284	/nfs/dbraw/zinc/14/32/84/563143284.db2.gz	GKKSQUYQCFCXJQ-UHFFFAOYSA-N	-1	0	484.921	3.285	1	30		JGEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccccc4)CC3)cc21	ZINC000040565849	563145648	/nfs/dbraw/zinc/14/56/48/563145648.db2.gz	KQMOHOACIUOPHG-SZXQPVLSSA-N	-1	0	466.513	3.031	1	30		JGEFRM
O=C([O-])c1cccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCc4cccc(Cl)c4)cc32)c1	ZINC000040980228	563162455	/nfs/dbraw/zinc/16/24/55/563162455.db2.gz	VWMZDCPNRXSTKQ-UHFFFAOYSA-N	-1	0	484.921	3.285	1	30		JGEFRM
O=C([O-])c1cccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCc4ccccc4Cl)cc32)c1	ZINC000040979980	563162467	/nfs/dbraw/zinc/16/24/67/563162467.db2.gz	SCQIMLUPUGVXDD-UHFFFAOYSA-N	-1	0	484.921	3.285	1	30		JGEFRM
COc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)([O-])=NC(=O)NC4CCCCC4)cc3)n2)cc1	ZINC000042965068	563163814	/nfs/dbraw/zinc/16/38/14/563163814.db2.gz	JWQQLJQYNOMZPK-UHFFFAOYSA-N	-1	0	482.562	3.433	1	30		JGEFRM
CN1CCN(C(=O)c2c3c(sc2NC(=O)N=S(=O)([O-])c2ccccc2)CCCCC3)CC1	ZINC000045289680	563184772	/nfs/dbraw/zinc/18/47/72/563184772.db2.gz	XNVPJUQFDGTNMU-UHFFFAOYSA-N	-1	0	476.624	3.119	1	30		JGEFRM
C=CCS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)[O-])C(=O)CCC3)C(=O)N2	ZINC000058592871	563208247	/nfs/dbraw/zinc/20/82/47/563208247.db2.gz	HBFKOLIOMUUFGA-VBKFSLOCSA-N	-1	0	454.504	3.003	1	30		JGEFRM
COc1c([O-])c(Cc2c[nH]cc2CC=O)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO	ZINC000103533297	291497897	/nfs/dbraw/zinc/49/78/97/291497897.db2.gz	SGDLYSWXJZCWAL-UHFFFAOYSA-N	-1	0	478.477	3.087	1	30	biogenic,in-vitro	JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccn3)cc2)C(=O)[O-])CCCC1	ZINC000027208797	563041854	/nfs/dbraw/zinc/04/18/54/563041854.db2.gz	GLJHCJUMSYVCCO-RTWAWAEBSA-N	-1	0	469.607	3.244	1	30		JGEFRM
CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2Br)c1[O-]	ZINC000028603987	563071421	/nfs/dbraw/zinc/07/14/21/563071421.db2.gz	XPVZCYDESBRJFA-UHFFFAOYSA-N	-1	0	472.752	3.419	1	30		JGEFRM
O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(/C=N/OCc4ccccc4)c3)cc21	ZINC000036338525	563126352	/nfs/dbraw/zinc/12/63/52/563126352.db2.gz	QLTDMOYTDMCUFF-YPXUMCKCSA-N	-1	0	486.406	3.135	1	30		JGEFRM
CCC[C@]1([C@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049071627	563201359	/nfs/dbraw/zinc/20/13/59/563201359.db2.gz	FQIJQFSQKBIQEC-VWNXMTODSA-N	-1	0	467.547	3.348	1	30		JGEFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061908550	563210810	/nfs/dbraw/zinc/21/08/10/563210810.db2.gz	YVTIRGFVDVHGQK-QFIPXVFZSA-N	-1	0	471.966	3.129	3	30		JGEFRM
CCOC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)[N-][C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101388115	569795679	/nfs/dbraw/zinc/79/56/79/569795679.db2.gz	PYWKBQPXEZYRDD-GIPNMCIBSA-N	-1	0	482.299	3.377	2	30		JGEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)nc2)C(=O)[O-])CCCC1	ZINC000013859914	563001805	/nfs/dbraw/zinc/00/18/05/563001805.db2.gz	OTJKFLHQYZKECX-RTWAWAEBSA-N	-1	0	469.607	3.244	1	30		JGEFRM
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013861178	563002388	/nfs/dbraw/zinc/00/23/88/563002388.db2.gz	QXLWGPXGKOGWFM-DZWOVHDNSA-N	-1	0	486.634	3.356	1	30		JGEFRM
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862428	563002775	/nfs/dbraw/zinc/00/27/75/563002775.db2.gz	ZOSFRKHRZHSICA-VWLOTQADSA-N	-1	0	459.523	3.268	1	30		JGEFRM
N#Cc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000014956918	563007784	/nfs/dbraw/zinc/00/77/84/563007784.db2.gz	GGKPWIXGKBVTFC-KRWDZBQOSA-N	-1	0	469.457	3.401	1	30		JGEFRM
CC(C)C[C@H](C(=O)[O-])N1CCO[C@@H](c2ccccc2)[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O	ZINC000026400542	563027567	/nfs/dbraw/zinc/02/75/67/563027567.db2.gz	IUBISCMSFNLVRV-LUKWVAJMSA-N	-1	0	484.618	3.112	1	30		JGEFRM
Cc1ccc(=O)n([C@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1	ZINC000026666548	563032994	/nfs/dbraw/zinc/03/29/94/563032994.db2.gz	LUQZWCBOERIKEO-QFIPXVFZSA-N	-1	0	469.519	3.339	1	30		JGEFRM
CCC[C@@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccsc3)nc2)C(=O)[O-])CCCC1	ZINC000026825980	563035997	/nfs/dbraw/zinc/03/59/97/563035997.db2.gz	QXMSHRAINFQLIJ-RTBURBONSA-N	-1	0	475.636	3.450	1	30		JGEFRM
O=C[C@H](CC(=O)[O-])NC(=O)CCCCCC(=O)Nc1ccc(Nc2cnc3ccccc3n2)cc1	ZINC000028569140	563070280	/nfs/dbraw/zinc/07/02/80/563070280.db2.gz	BEXIKKWZIIPBHB-IBGZPJMESA-N	-1	0	477.521	3.421	1	30		JGEFRM
C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000029478945	563105080	/nfs/dbraw/zinc/10/50/80/563105080.db2.gz	ZSHMPLDVQGPUEE-OFCAXSSNSA-N	-1	0	472.632	3.126	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000036185278	563123827	/nfs/dbraw/zinc/12/38/27/563123827.db2.gz	KIXCGIWYNAHLMR-ZWKOTPCHSA-N	-1	0	497.529	3.085	1	30		JGEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000036185276	563123892	/nfs/dbraw/zinc/12/38/92/563123892.db2.gz	KIXCGIWYNAHLMR-QZTJIDSGSA-N	-1	0	497.529	3.085	1	30		JGEFRM
O=C(N=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1)NC1CCCCC1	ZINC000043072546	563166414	/nfs/dbraw/zinc/16/64/14/563166414.db2.gz	SMEMAASUBARVAG-UHFFFAOYSA-N	-1	0	452.536	3.425	1	30		JGEFRM