smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)[N-]S(=O)(=O)c2ccccc2)n1Cc1ccccc1	ZINC000002009462	561680517	/nfs/dbraw/zinc/68/05/17/561680517.db2.gz	FLHCENWREGCSHY-UHFFFAOYSA-N	-1	0	519.579	3.644	1	30		KHEFRM
CC(=O)[N-]S(=O)(=O)c1cccc(NC(=O)N[C@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1	ZINC000003918276	561685448	/nfs/dbraw/zinc/68/54/48/561685448.db2.gz	CXWXOLDASWVADI-HSZRJFAPSA-N	-1	0	511.604	3.845	1	30		KHEFRM
N#Cc1ccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)[N-]C(=O)NC6=O)cn4)cc3)n2)cc1	ZINC000003926102	561686629	/nfs/dbraw/zinc/68/66/29/561686629.db2.gz	AVCSBRLWHLUWMX-UHFFFAOYSA-N	-1	0	520.505	3.773	1	30		KHEFRM
N#Cc1cccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)[N-]C(=O)NC6=O)cn4)cc3)n2)c1	ZINC000003926105	561686620	/nfs/dbraw/zinc/68/66/20/561686620.db2.gz	BIPRBNGRDMIZHW-UHFFFAOYSA-N	-1	0	520.505	3.773	1	30		KHEFRM
C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)[O-])S(=O)(=O)c1ccc(F)cc1	ZINC000003926647	561686816	/nfs/dbraw/zinc/68/68/16/561686816.db2.gz	GRDNLKHOGQRLIU-SANMLTNESA-N	-1	0	638.722	3.993	1	30		KHEFRM
CCCC[C@@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)[O-]	ZINC000003938888	561688982	/nfs/dbraw/zinc/68/89/82/561688982.db2.gz	WTIMYTIFDDIBIP-SNUHDYGFSA-N	-1	0	580.730	3.824	1	30		KHEFRM
CCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)=C([N-]S(=O)(=O)c1cc(C)c(Cl)cc1[S-])[n+]1ccc(N(C)C)cc1	ZINC000005579728	561696961	/nfs/dbraw/zinc/69/69/61/561696961.db2.gz	YGHIETLTWPKGEX-UHFFFAOYSA-O	-1	0	606.102	3.792	1	30		KHEFRM
CCOc1cc(OCC)c(F)c([C@@H](Nc2ccc(C(N)=[NH2+])c([O-])c2)C(=O)[N-]S(=O)(=O)c2cccc(N)c2)c1	ZINC000012338906	561710035	/nfs/dbraw/zinc/71/00/35/561710035.db2.gz	MLPXCKVDBGAVRJ-HSZRJFAPSA-N	-1	0	545.593	3.694	1	30	in-vitro	KHEFRM
Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1	ZINC000013470952	561713761	/nfs/dbraw/zinc/71/37/61/561713761.db2.gz	LNRUTWQSWUTEMQ-RDGATRHJSA-N	-1	0	521.520	3.538	1	30		KHEFRM
C#CCOc1nc(-c2ccncc2)nc([N-]S(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC	ZINC000013488267	561715529	/nfs/dbraw/zinc/71/55/29/561715529.db2.gz	CSKOXMVENMNMHJ-UHFFFAOYSA-N	-1	0	503.540	3.856	1	30		KHEFRM
COC(=O)c1cccc(N[C@@H](Cc2cccc(C)c2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1	ZINC000013587588	561720734	/nfs/dbraw/zinc/72/07/34/561720734.db2.gz	YKGCZJXHFVVNSC-FTJBHMTQSA-N	-1	0	515.566	3.728	1	30		KHEFRM
Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1	ZINC000013587589	561720747	/nfs/dbraw/zinc/72/07/47/561720747.db2.gz	XMDYNMRRKMETGH-RSXGOPAZSA-N	-1	0	513.550	3.612	1	30		KHEFRM
CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013745083	561726573	/nfs/dbraw/zinc/72/65/73/561726573.db2.gz	PPRRVNBFLHYEOF-GSDHBNRESA-N	-1	0	520.651	3.853	1	30		KHEFRM
O=C([O-])[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1	ZINC000013747269	561727023	/nfs/dbraw/zinc/72/70/23/561727023.db2.gz	GOLABEZEQYPTTR-SDHOMARFSA-N	-1	0	522.692	3.758	1	30		KHEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1	ZINC000013747272	561726988	/nfs/dbraw/zinc/72/69/88/561726988.db2.gz	AAUOYPBRKRLEND-GSDHBNRESA-N	-1	0	515.635	3.548	1	30		KHEFRM
COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)N=S(=O)([O-])c1ccc(C)cc1)C2=O	ZINC000013815140	561732002	/nfs/dbraw/zinc/73/20/02/561732002.db2.gz	IYCASXGXWCONCT-BJKOFHAPSA-N	-1	0	511.508	3.737	1	30		KHEFRM
COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)N=S(=O)([O-])c2ccc(F)cc2)c1	ZINC000013815148	561731997	/nfs/dbraw/zinc/73/19/97/561731997.db2.gz	PIORVNFUQCHYMH-XZOQPEGZSA-N	-1	0	501.488	3.847	1	30		KHEFRM
COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N=S(=O)([O-])c1ccc(F)cc1)C2=O	ZINC000013815151	561731987	/nfs/dbraw/zinc/73/19/87/561731987.db2.gz	YODJAGVPQJFBCG-PKTZIBPZSA-N	-1	0	515.471	3.568	1	30		KHEFRM
COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N=S(=O)([O-])c1ccc(C)cc1)C2=O	ZINC000013815159	561732025	/nfs/dbraw/zinc/73/20/25/561732025.db2.gz	IYCASXGXWCONCT-RPWUZVMVSA-N	-1	0	511.508	3.737	1	30		KHEFRM
COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)N=S(=O)([O-])c1ccc(F)cc1)C2=O	ZINC000013815163	561732018	/nfs/dbraw/zinc/73/20/18/561732018.db2.gz	YODJAGVPQJFBCG-XZOQPEGZSA-N	-1	0	515.471	3.568	1	30		KHEFRM
CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)[O-])c2)c(=O)nc1SCc1ccc(F)cc1	ZINC000014127970	561736838	/nfs/dbraw/zinc/73/68/38/561736838.db2.gz	FRDCMLAYXLLSQS-UHFFFAOYSA-N	-1	0	585.702	3.726	1	30		KHEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc1	ZINC000025965493	561763203	/nfs/dbraw/zinc/76/32/03/561763203.db2.gz	NXVYTJAGYKNPAB-AREMUKBSSA-N	-1	0	539.548	3.618	1	30		KHEFRM
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2cccc([N+](=O)[O-])c2)cc1	ZINC000025966383	561763195	/nfs/dbraw/zinc/76/31/95/561763195.db2.gz	DXUMYPRUFRLLPV-RUZDIDTESA-N	-1	0	525.521	3.748	1	30		KHEFRM
O=C([O-])[C@@H](CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	ZINC000026013386	561766036	/nfs/dbraw/zinc/76/60/36/561766036.db2.gz	GLFZNNLEMNMSQE-HSZRJFAPSA-N	-1	0	557.422	3.905	1	30		KHEFRM
O=C([O-])[C@H](CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	ZINC000026013393	561765990	/nfs/dbraw/zinc/76/59/90/561765990.db2.gz	GLFZNNLEMNMSQE-QHCPKHFHSA-N	-1	0	557.422	3.905	1	30		KHEFRM
CSCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026148824	561767416	/nfs/dbraw/zinc/76/74/16/561767416.db2.gz	VBTCEOFCVYGVOQ-VXKWHMMOSA-N	-1	0	500.686	3.946	1	30		KHEFRM
CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000026160660	561768598	/nfs/dbraw/zinc/76/85/98/561768598.db2.gz	IIYOAVWUFJFCOP-SHQUAMPASA-N	-1	0	652.858	3.809	1	30	in-vivo	KHEFRM
CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)[C@@H](C)O	ZINC000026376603	561782195	/nfs/dbraw/zinc/78/21/95/561782195.db2.gz	WETZUHODUGXVKY-RMXYQJDTSA-N	-1	0	598.722	3.594	1	30		KHEFRM
CCCCS(=O)(=O)[N-]C(=O)[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)[C@@H](C)O	ZINC000026376605	561782184	/nfs/dbraw/zinc/78/21/84/561782184.db2.gz	WETZUHODUGXVKY-FZBZCGEPSA-N	-1	0	598.722	3.594	1	30		KHEFRM
CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)[C@H](C)O	ZINC000026376607	561782186	/nfs/dbraw/zinc/78/21/86/561782186.db2.gz	WETZUHODUGXVKY-BBVXACFBSA-N	-1	0	598.722	3.594	1	30		KHEFRM
CCCCS(=O)(=O)[N-]C(=O)[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)[C@H](C)O	ZINC000026376609	561782239	/nfs/dbraw/zinc/78/22/39/561782239.db2.gz	WETZUHODUGXVKY-MAFNXUKGSA-N	-1	0	598.722	3.594	1	30		KHEFRM
CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)[O-]	ZINC000026398390	561787625	/nfs/dbraw/zinc/78/76/25/561787625.db2.gz	WTIMYTIFDDIBIP-RYEKIXQFSA-N	-1	0	580.730	3.824	1	30		KHEFRM
CCCC[C@@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)[O-]	ZINC000026398394	561787649	/nfs/dbraw/zinc/78/76/49/561787649.db2.gz	WTIMYTIFDDIBIP-BPXCVXDGSA-N	-1	0	580.730	3.824	1	30		KHEFRM
CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)[O-]	ZINC000026398399	561787637	/nfs/dbraw/zinc/78/76/37/561787637.db2.gz	WTIMYTIFDDIBIP-YVPNDOKSSA-N	-1	0	580.730	3.824	1	30		KHEFRM
COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C(=O)NO)c(C)c1C	ZINC000026400663	561788182	/nfs/dbraw/zinc/78/81/82/561788182.db2.gz	GDYDGGBDRIVFOF-MUUNZHRXSA-N	-1	0	710.806	3.675	1	30		KHEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(Cl)cc4)CC3)c(F)c21	ZINC000026468873	561790138	/nfs/dbraw/zinc/79/01/38/561790138.db2.gz	ZTCLZPOCWNWEOK-ZTKZIYFRSA-N	-1	0	518.948	3.824	1	30		KHEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(Cl)cc4)CC3)cc21	ZINC000026472975	561790781	/nfs/dbraw/zinc/79/07/81/561790781.db2.gz	OORMUXGWVAYBNI-SGWCAAJKSA-N	-1	0	500.958	3.685	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000026507059	561796685	/nfs/dbraw/zinc/79/66/85/561796685.db2.gz	MYWITROZDDBGSV-BBAIJTITSA-N	-1	0	660.812	3.697	1	30		KHEFRM
O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(=O)(=O)[O-])cc1)NO	ZINC000026652963	561808747	/nfs/dbraw/zinc/80/87/47/561808747.db2.gz	YQELKCVHKSQHTN-VPUSJEBWSA-N	-1	0	587.739	3.582	1	30		KHEFRM
C=C[C@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026658620	561809922	/nfs/dbraw/zinc/80/99/22/561809922.db2.gz	DDFUZAULQGHJAW-GBWGJDFWSA-N	-1	0	580.682	3.668	1	30		KHEFRM
C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026658626	561809936	/nfs/dbraw/zinc/80/99/36/561809936.db2.gz	DDFUZAULQGHJAW-OIZOZAQJSA-N	-1	0	580.682	3.668	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026658631	561809893	/nfs/dbraw/zinc/80/98/93/561809893.db2.gz	DDFUZAULQGHJAW-YURKUJMGSA-N	-1	0	580.682	3.668	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026658637	561809879	/nfs/dbraw/zinc/80/98/79/561809879.db2.gz	DDFUZAULQGHJAW-DHMOZHDMSA-N	-1	0	580.682	3.668	1	30		KHEFRM
C=C[C@H]1C[C@@]1(NC(=O)[C@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026660274	561810133	/nfs/dbraw/zinc/81/01/33/561810133.db2.gz	DDFUZAULQGHJAW-CZXWPXCFSA-N	-1	0	580.682	3.668	1	30		KHEFRM
C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026660280	561810142	/nfs/dbraw/zinc/81/01/42/561810142.db2.gz	DDFUZAULQGHJAW-PNVNRILHSA-N	-1	0	580.682	3.668	1	30		KHEFRM
C=C[C@@H]1C[C@@]1(NC(=O)[C@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026660286	561810169	/nfs/dbraw/zinc/81/01/69/561810169.db2.gz	DDFUZAULQGHJAW-ZZVBWJEVSA-N	-1	0	580.682	3.668	1	30		KHEFRM
C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000026660292	561810152	/nfs/dbraw/zinc/81/01/52/561810152.db2.gz	DDFUZAULQGHJAW-IUKZMPLXSA-N	-1	0	580.682	3.668	1	30		KHEFRM
O=C([O-])[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc1ccc(-c2ccccc2)cc1)CC3	ZINC000026735568	561817374	/nfs/dbraw/zinc/81/73/74/561817374.db2.gz	FTZIHGUFMWZVIM-DSITVLBTSA-N	-1	0	500.620	3.916	1	30		KHEFRM
O=C([O-])[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)[C@H](CS)Cc1ccc(-c2ccccc2)cc1)CC3	ZINC000026735578	561817348	/nfs/dbraw/zinc/81/73/48/561817348.db2.gz	FTZIHGUFMWZVIM-SDHOMARFSA-N	-1	0	500.620	3.916	1	30		KHEFRM
COc1ccc(I)cc1C(=O)NCCc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1	ZINC000026845790	561826561	/nfs/dbraw/zinc/82/65/61/561826561.db2.gz	XUABXVPVVXNKND-UHFFFAOYSA-N	-1	0	585.464	3.797	1	30		KHEFRM
Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCCCC(=O)[O-])c3C#N)c2n1	ZINC000026983911	561831601	/nfs/dbraw/zinc/83/16/01/561831601.db2.gz	YAOHXRHHUWDNDM-UHFFFAOYSA-N	-1	0	523.977	3.774	1	30		KHEFRM
O=C([O-])CCCCO/N=C(\c1cccnc1)c1cccc(CN2CCN(C(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)CC2)c1	ZINC000027087433	561836596	/nfs/dbraw/zinc/83/65/96/561836596.db2.gz	PGUJHDSFADKOJS-UJQADERRSA-N	-1	0	588.734	3.549	1	30		KHEFRM
O=C([O-])CCCCO/N=C(\c1cccnc1)c1cccc(CN2CCN(C(=O)[C@H]3CS[C@@H](c4cccnc4)N3)CC2)c1	ZINC000027087439	561836614	/nfs/dbraw/zinc/83/66/14/561836614.db2.gz	PGUJHDSFADKOJS-DNPVTLAZSA-N	-1	0	588.734	3.549	1	30		KHEFRM
O=C([O-])CCCCO/N=C(\c1cccnc1)c1cccc(CN2CCN(C(=O)[C@@H]3CS[C@H](c4cccnc4)N3)CC2)c1	ZINC000027087445	561836693	/nfs/dbraw/zinc/83/66/93/561836693.db2.gz	PGUJHDSFADKOJS-ACXFOIRZSA-N	-1	0	588.734	3.549	1	30		KHEFRM
O=C([O-])CCCCO/N=C(\c1cccnc1)c1cccc(CN2CCN(C(=O)[C@H]3CS[C@H](c4cccnc4)N3)CC2)c1	ZINC000027087451	561836592	/nfs/dbraw/zinc/83/65/92/561836592.db2.gz	PGUJHDSFADKOJS-MOONJEHMSA-N	-1	0	588.734	3.549	1	30		KHEFRM
COc1cccc(-c2ccc(C[C@@H](NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)[O-])cc2)c1OC	ZINC000027206335	561845958	/nfs/dbraw/zinc/84/59/58/561845958.db2.gz	PZFFOWCWKXPQIC-QPPBQGQZSA-N	-1	0	528.671	3.866	1	30		KHEFRM
COc1cccc(-c2ccc(C[C@H](NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)[O-])cc2)c1OC	ZINC000027206340	561845934	/nfs/dbraw/zinc/84/59/34/561845934.db2.gz	PZFFOWCWKXPQIC-URXFXBBRSA-N	-1	0	528.671	3.866	1	30		KHEFRM
COc1cc(OC)cc(-c2ccc(C[C@@H](NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)[O-])cc2)c1	ZINC000027216343	561848412	/nfs/dbraw/zinc/84/84/12/561848412.db2.gz	SOPZWLYKKXQFNX-RPWUZVMVSA-N	-1	0	528.671	3.866	1	30		KHEFRM
COc1cc(OC)cc(-c2ccc(C[C@H](NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)[O-])cc2)c1	ZINC000027216347	561848405	/nfs/dbraw/zinc/84/84/05/561848405.db2.gz	SOPZWLYKKXQFNX-ZEQRLZLVSA-N	-1	0	528.671	3.866	1	30		KHEFRM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)C(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1	ZINC000027327808	561854064	/nfs/dbraw/zinc/85/40/64/561854064.db2.gz	XAXAQFYNASOALJ-URORMMCBSA-N	-1	0	667.785	3.640	1	30		KHEFRM
Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)N(C)C3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1	ZINC000027412152	561856547	/nfs/dbraw/zinc/85/65/47/561856547.db2.gz	YGLPUVVQJYSLJA-VPUSJEBWSA-N	-1	0	526.593	3.527	1	30		KHEFRM
Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)[O-])c2)c1	ZINC000027416878	561857165	/nfs/dbraw/zinc/85/71/65/561857165.db2.gz	CHYBHLSELYOETG-GJZUVCINSA-N	-1	0	531.540	3.751	1	30		KHEFRM
CC(C)=CCC/C(C)=C/CC/C(C)=C/CN(O)C(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C	ZINC000027424096	561858128	/nfs/dbraw/zinc/85/81/28/561858128.db2.gz	NUWRFBALXKTTTM-DELIQPLWSA-N	-1	0	636.831	3.637	1	30		KHEFRM
COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c(OC)c1OC	ZINC000027518704	561862480	/nfs/dbraw/zinc/86/24/80/561862480.db2.gz	BSCXBOQQQJHXDL-UHFFFAOYSA-N	-1	0	512.953	3.649	1	30		KHEFRM
CC(C)[C@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(C)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	ZINC000027725928	561880986	/nfs/dbraw/zinc/88/09/86/561880986.db2.gz	AQBAWMVZBGPFLJ-GOTSBHOMSA-N	-1	0	661.099	3.519	1	30		KHEFRM
CC(C)[C@@H](NC(=O)CN(C)C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F	ZINC000027725942	561881030	/nfs/dbraw/zinc/88/10/30/561881030.db2.gz	AQBAWMVZBGPFLJ-PKTZIBPZSA-N	-1	0	661.099	3.519	1	30		KHEFRM
O=C([O-])CCCO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1	ZINC000027761083	561883916	/nfs/dbraw/zinc/88/39/16/561883916.db2.gz	CRSIIGUKJRYLGG-ZZIIXHQDSA-N	-1	0	593.443	3.841	1	30		KHEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)c1ccc2c(c1)OCO2	ZINC000027767092	561884788	/nfs/dbraw/zinc/88/47/88/561884788.db2.gz	YZHQLHZXTSWUDM-FXSPECFOSA-N	-1	0	532.618	3.856	1	30		KHEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](S)Cc1ccccc1	ZINC000027851717	561886126	/nfs/dbraw/zinc/88/61/26/561886126.db2.gz	ARLLTWAARBFLHJ-KKUQBAQOSA-N	-1	0	502.636	3.998	1	30		KHEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](S)c1ccc2c(c1)OCO2	ZINC000027858333	561886720	/nfs/dbraw/zinc/88/67/20/561886720.db2.gz	YZHQLHZXTSWUDM-JCYRPKCISA-N	-1	0	532.618	3.856	1	30		KHEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccccc1	ZINC000027858686	561886749	/nfs/dbraw/zinc/88/67/49/561886749.db2.gz	ARLLTWAARBFLHJ-GSDHBNRESA-N	-1	0	502.636	3.998	1	30		KHEFRM
Cc1ccc(S(=O)([O-])=NC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1	ZINC000027891687	561889957	/nfs/dbraw/zinc/88/99/57/561889957.db2.gz	OTTXBZBGRVLYFK-UHFFFAOYSA-N	-1	0	506.584	3.874	1	30		KHEFRM
CCCCNC(=O)OCC#CCOc1nc(N2CCOCC2)nc([N-]S(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC	ZINC000028023107	561898991	/nfs/dbraw/zinc/89/89/91/561898991.db2.gz	IBNKZYKCCCSKLB-UHFFFAOYSA-N	-1	0	640.719	3.527	1	30		KHEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1	ZINC000028023116	561898989	/nfs/dbraw/zinc/89/89/89/561898989.db2.gz	MIOQPXBHUMVZRF-UHFFFAOYSA-N	-1	0	690.739	3.854	1	30		KHEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCC#CCO	ZINC000028086037	561898992	/nfs/dbraw/zinc/89/89/92/561898992.db2.gz	NXZDWYHCLMUTOJ-UHFFFAOYSA-N	-1	0	582.679	3.587	1	30		KHEFRM
C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc32)CN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)[O-]	ZINC000028086207	561899161	/nfs/dbraw/zinc/89/91/61/561899161.db2.gz	OKRCKCKNGSCXBC-NSEPSZMSSA-N	-1	0	584.673	3.556	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc32)CN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)[O-]	ZINC000028086213	561899115	/nfs/dbraw/zinc/89/91/15/561899115.db2.gz	OKRCKCKNGSCXBC-LOHJDZSPSA-N	-1	0	584.673	3.556	1	30		KHEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cccnc1	ZINC000028090905	561899815	/nfs/dbraw/zinc/89/98/15/561899815.db2.gz	NNXCMHJFFYTMCA-UHFFFAOYSA-N	-1	0	661.697	3.644	1	30		KHEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1	ZINC000028090911	561899917	/nfs/dbraw/zinc/89/99/17/561899917.db2.gz	PIWOCJNYDKRQRS-UHFFFAOYSA-N	-1	0	661.697	3.644	1	30		KHEFRM
C#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc([N-]S(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC	ZINC000028091936	561900129	/nfs/dbraw/zinc/90/01/29/561900129.db2.gz	BEGQGXHBEYDHFL-UHFFFAOYSA-N	-1	0	599.633	3.851	1	30		KHEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccncc1	ZINC000028091946	561900116	/nfs/dbraw/zinc/90/01/16/561900116.db2.gz	PQJLYRULHJYQDW-UHFFFAOYSA-N	-1	0	661.697	3.644	1	30		KHEFRM
COc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@H](c1cn(C)c2cc(C(N)=O)ccc12)c1ccc2c(c1)OCO2	ZINC000028258130	561911940	/nfs/dbraw/zinc/91/19/40/561911940.db2.gz	XSSAXXJNGRXQCR-VWLOTQADSA-N	-1	0	535.578	3.800	1	30		KHEFRM
COc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@@H](c1cn(C)c2cc(C(N)=O)ccc12)c1ccc2c(c1)OCO2	ZINC000028258137	561911866	/nfs/dbraw/zinc/91/18/66/561911866.db2.gz	XSSAXXJNGRXQCR-RUZDIDTESA-N	-1	0	535.578	3.800	1	30		KHEFRM
COc1ccc(N(C(=O)N=S(=O)([O-])c2ccc(Cl)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1	ZINC000028379054	561919892	/nfs/dbraw/zinc/91/98/92/561919892.db2.gz	AUIMOPBXQWSCMQ-FQEVSTJZSA-N	-1	0	641.150	3.821	1	30		KHEFRM
COc1ccc(N(C(=O)N=S(=O)([O-])c2ccc(Cl)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1	ZINC000028379061	561919825	/nfs/dbraw/zinc/91/98/25/561919825.db2.gz	AUIMOPBXQWSCMQ-HXUWFJFHSA-N	-1	0	641.150	3.821	1	30		KHEFRM
CCCCC/C=C/C(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)/C=C/CCCCC)C(=O)[O-]	ZINC000028383749	561920645	/nfs/dbraw/zinc/92/06/45/561920645.db2.gz	OXMVUVWFSVVCJU-IWGRKNQJSA-N	-1	0	640.819	3.864	1	30		KHEFRM
NS(=O)(=O)c1ccc(CCNC(=S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)[O-])=C2)cc1	ZINC000028457575	561924193	/nfs/dbraw/zinc/92/41/93/561924193.db2.gz	UPBUSTCZXVGKMP-KYHGBAKBSA-N	-1	0	589.651	3.792	1	30		KHEFRM
NS(=O)(=O)c1ccc(CNC(=S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)[O-])=C2)cc1	ZINC000028468385	561926564	/nfs/dbraw/zinc/92/65/64/561926564.db2.gz	ZSUMNRYQCPFSFL-ACXHZZMFSA-N	-1	0	575.624	3.749	1	30		KHEFRM
Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(/C=N\[O-])cc3)C(C)C)C2=O)cs1	ZINC000028521026	561929229	/nfs/dbraw/zinc/92/92/29/561929229.db2.gz	PJLSJXTZOMOVBI-FORPJIAOSA-N	-1	0	698.912	3.957	1	30		KHEFRM
Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3cccc(/C=N\[O-])c3)C(C)C)C2=O)cs1	ZINC000028525390	561931186	/nfs/dbraw/zinc/93/11/86/561931186.db2.gz	MQVMIDPOEVFGMA-FORPJIAOSA-N	-1	0	698.912	3.957	1	30		KHEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)c1ccc(Nc2cncc(Cl)n2)cc1)c1cccs1	ZINC000028569142	561937753	/nfs/dbraw/zinc/93/77/53/561937753.db2.gz	LVKZQUNYQKRPID-OALUTQOASA-N	-1	0	544.033	3.777	1	30		KHEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cncc(Cl)n2)cc1)c1cccs1	ZINC000028569143	561937769	/nfs/dbraw/zinc/93/77/69/561937769.db2.gz	LVKZQUNYQKRPID-RBUKOAKNSA-N	-1	0	544.033	3.777	1	30		KHEFRM
CCC(CC)(NS(=O)(=O)c1cccc(NC(=NC#N)Nc2ccccc2Br)c1[O-])N1CCOCC1	ZINC000028604062	561940620	/nfs/dbraw/zinc/94/06/20/561940620.db2.gz	GULGFHPSYNQMBP-UHFFFAOYSA-N	-1	0	565.494	3.643	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000028637334	561941547	/nfs/dbraw/zinc/94/15/47/561941547.db2.gz	OWRPNKVNQRXYIS-YRFUXTMCSA-N	-1	0	660.812	3.697	1	30		KHEFRM
CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CS)C(=O)[O-])c2nccc(CC)c21	ZINC000028643038	561943926	/nfs/dbraw/zinc/94/39/26/561943926.db2.gz	XDXDSDFQMGMNGC-GOSISDBHSA-N	-1	0	506.669	3.883	1	30		KHEFRM
C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)NCC(=O)[O-])(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000028643859	561944247	/nfs/dbraw/zinc/94/42/47/561944247.db2.gz	UGKVTSZVTWNIPR-AMHMDEABSA-N	-1	0	574.740	3.838	1	30		KHEFRM
C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)NCC(=O)[O-])(CC[C@@H]2C)[C@@H](C)[C@@H]1O	ZINC000028643863	561944240	/nfs/dbraw/zinc/94/42/40/561944240.db2.gz	UGKVTSZVTWNIPR-SRAMDTHESA-N	-1	0	574.740	3.838	1	30		KHEFRM
COc1ccc(S(=O)(=O)[N-]C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1OC	ZINC000028701894	561947071	/nfs/dbraw/zinc/94/70/71/561947071.db2.gz	DETKWZCQRDQNAY-MRXNPFEDSA-N	-1	0	524.596	3.510	1	30		KHEFRM
CC(C)(C)NC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1	ZINC000028710489	561951525	/nfs/dbraw/zinc/95/15/25/561951525.db2.gz	CDAXWGJBYYGYEO-UHFFFAOYSA-N	-1	0	519.317	3.983	1	30		KHEFRM
CC(C)(C)NC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1	ZINC000028710493	561951546	/nfs/dbraw/zinc/95/15/46/561951546.db2.gz	MQKSJSWNYYCHSE-UHFFFAOYSA-N	-1	0	519.317	3.983	1	30		KHEFRM
CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(O)cc1)C(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000028712764	561953285	/nfs/dbraw/zinc/95/32/85/561953285.db2.gz	ZLHNCELLEQETRH-HJOGWXRNSA-N	-1	0	604.726	3.729	1	30		KHEFRM
CCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c(O)cc1C3=O	ZINC000028763524	561958654	/nfs/dbraw/zinc/95/86/54/561958654.db2.gz	UBHWPAXTEMRKMD-RRDBNTQTSA-N	-1	0	619.652	3.663	1	30		KHEFRM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC3CCCC3)cc1CC2	ZINC000028763879	561958915	/nfs/dbraw/zinc/95/89/15/561958915.db2.gz	XGNJGCGWGUWNAN-RRDBNTQTSA-N	-1	0	631.663	3.806	1	30		KHEFRM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NCC(C)C)cc1CC2	ZINC000028763929	561958958	/nfs/dbraw/zinc/95/89/58/561958958.db2.gz	WOGZXULBHCEQBH-AOJZPQQRSA-N	-1	0	619.652	3.519	1	30		KHEFRM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC(C)(C)C)cc1CC2	ZINC000028763950	561958861	/nfs/dbraw/zinc/95/88/61/561958861.db2.gz	UNVIUHCDIGCWQK-INRUPRTJSA-N	-1	0	619.652	3.662	1	30		KHEFRM
C=CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	ZINC000028763976	561958940	/nfs/dbraw/zinc/95/89/40/561958940.db2.gz	WZDPWZTYMSDULQ-RRPNLBNLSA-N	-1	0	567.598	3.979	1	30		KHEFRM
C=CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O	ZINC000028763978	561958944	/nfs/dbraw/zinc/95/89/44/561958944.db2.gz	WZDPWZTYMSDULQ-SVBPBHIXSA-N	-1	0	567.598	3.979	1	30		KHEFRM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)N3CCCCC3)cc1CC2	ZINC000028765162	561959388	/nfs/dbraw/zinc/95/93/88/561959388.db2.gz	QQJGADIIGQBGEG-RVDKCFQWSA-N	-1	0	631.663	3.760	1	30		KHEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1	ZINC000028767834	561960106	/nfs/dbraw/zinc/96/01/06/561960106.db2.gz	IHOZLHSMRTYNJC-ACNVIVPMSA-N	-1	0	533.565	3.600	1	30		KHEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1	ZINC000028767836	561960057	/nfs/dbraw/zinc/96/00/57/561960057.db2.gz	IHOZLHSMRTYNJC-VXHXAOLNSA-N	-1	0	533.565	3.600	1	30		KHEFRM
COc1ccc2c(c1)c(CCOC(=O)[N-]S(=O)(=O)OCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	ZINC000028862913	561971995	/nfs/dbraw/zinc/97/19/95/561971995.db2.gz	JJYILYOKCKUZGB-UHFFFAOYSA-N	-1	0	569.976	3.633	1	30		KHEFRM
C[C@@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C([O-])N(C)[C@@H](C)C1=O	ZINC000028972907	561986079	/nfs/dbraw/zinc/98/60/79/561986079.db2.gz	SESJSJKBVQSHHU-OFXORVNMSA-N	-1	0	585.779	3.532	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccsc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000029046461	561992865	/nfs/dbraw/zinc/99/28/65/561992865.db2.gz	RNDYHJYOZMLHCQ-SLWSIAGRSA-N	-1	0	701.872	3.742	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(N(C)C)cc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000029046598	561993092	/nfs/dbraw/zinc/99/30/92/561993092.db2.gz	DCIOLSOYCDGKED-KPNQCAHXSA-N	-1	0	738.912	3.746	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000029046723	561992984	/nfs/dbraw/zinc/99/29/84/561992984.db2.gz	WNHFDAWJOPPXHN-CBKHUVESSA-N	-1	0	695.843	3.680	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc4c(c3)CCO4)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000029046727	561993033	/nfs/dbraw/zinc/99/30/33/561993033.db2.gz	XGUXRDFEGNPUCY-UYXKJWDPSA-N	-1	0	737.880	3.615	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(Cl)cc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-]	ZINC000029047011	561993121	/nfs/dbraw/zinc/99/31/21/561993121.db2.gz	OIGOXDLXELBVAT-IVAFHLJOSA-N	-1	0	627.142	3.970	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(C3CCCCC3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-]	ZINC000029047161	561993138	/nfs/dbraw/zinc/99/31/38/561993138.db2.gz	YDOXESFSYFWWFJ-XZRYVZMZSA-N	-1	0	598.745	3.697	1	30		KHEFRM
CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCC(=O)[N-]S(=O)(=O)c1cccc2ccccc21)C(C)C)C(=O)C(F)(F)F	ZINC000029551484	562031204	/nfs/dbraw/zinc/03/12/04/562031204.db2.gz	QZUSWMYUPDEUBV-BYXVTNLJSA-N	-1	0	654.708	3.669	1	30		KHEFRM
CC(C)[C@H](NC(=O)CCC(=O)[N-]S(=O)(=O)c1cccc2ccccc21)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	ZINC000029551488	562031177	/nfs/dbraw/zinc/03/11/77/562031177.db2.gz	QZUSWMYUPDEUBV-MZBJOSPHSA-N	-1	0	654.708	3.669	1	30		KHEFRM
CC(C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)CCC(=O)[N-]S(=O)(=O)c1cccc2ccccc21)C(C)C)C(=O)C(F)(F)F	ZINC000029551491	562031220	/nfs/dbraw/zinc/03/12/20/562031220.db2.gz	QZUSWMYUPDEUBV-QGDZQMKYSA-N	-1	0	654.708	3.669	1	30		KHEFRM
CC(C)[C@H](NC(=O)CCC(=O)[N-]S(=O)(=O)c1cccc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	ZINC000029551494	562031150	/nfs/dbraw/zinc/03/11/50/562031150.db2.gz	QZUSWMYUPDEUBV-NYMACZPPSA-N	-1	0	654.708	3.669	1	30		KHEFRM
CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000029552314	562031316	/nfs/dbraw/zinc/03/13/16/562031316.db2.gz	LAXCEGMCMLICAG-KDCSTBCASA-N	-1	0	705.635	3.572	1	30		KHEFRM
N#Cc1ccc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1	ZINC000029561804	562033442	/nfs/dbraw/zinc/03/34/42/562033442.db2.gz	WDTMALBIZXRHAM-DENIHFKCSA-N	-1	0	578.455	3.553	1	30		KHEFRM
N#Cc1ccc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@@H]3SC2)cc1	ZINC000029561808	562033468	/nfs/dbraw/zinc/03/34/68/562033468.db2.gz	WDTMALBIZXRHAM-KNQAVFIVSA-N	-1	0	578.455	3.553	1	30		KHEFRM
COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C	ZINC000029574213	562035858	/nfs/dbraw/zinc/03/58/58/562035858.db2.gz	OAFUDDXQQZUJGU-XCHJYWCCSA-N	-1	0	535.732	3.644	1	30		KHEFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=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)s1	ZINC000034718131	562040402	/nfs/dbraw/zinc/04/04/02/562040402.db2.gz	LSXMKXXXTANXHO-UHFFFAOYSA-N	-1	0	662.325	3.894	1	30		KHEFRM
COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2([N-]C(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1	ZINC000035090667	562044767	/nfs/dbraw/zinc/04/47/67/562044767.db2.gz	PYNIUHDPLMKGFJ-UHFFFAOYSA-N	-1	0	506.374	3.881	1	30		KHEFRM
CCC(CC)(NS(=O)(=O)c1c(C)ccc(NC(=NC#N)Nc2ccccc2Br)c1[O-])N1CCOCC1	ZINC000036143847	562048286	/nfs/dbraw/zinc/04/82/86/562048286.db2.gz	ULCDGLYZEHBIFT-UHFFFAOYSA-N	-1	0	579.521	3.951	1	30		KHEFRM
CN(C)S(=O)(=O)c1c([O-])c(NC(=NC#N)Nc2ccccc2Br)ccc1C(F)(F)F	ZINC000036143851	562048276	/nfs/dbraw/zinc/04/82/76/562048276.db2.gz	CSVHKWZKMWYMAX-UHFFFAOYSA-N	-1	0	506.304	3.785	1	30		KHEFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000036177229	562049373	/nfs/dbraw/zinc/04/93/73/562049373.db2.gz	GRXPQOUAINJPSF-ZETCQYMHSA-N	-1	0	506.299	3.625	1	30		KHEFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000036177233	562049386	/nfs/dbraw/zinc/04/93/86/562049386.db2.gz	GRXPQOUAINJPSF-SSDOTTSWSA-N	-1	0	506.299	3.625	1	30		KHEFRM
C[C@@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000036177277	562049369	/nfs/dbraw/zinc/04/93/69/562049369.db2.gz	LIRFHNTZUYYHLC-ZETCQYMHSA-N	-1	0	506.299	3.625	1	30		KHEFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000036177280	562049378	/nfs/dbraw/zinc/04/93/78/562049378.db2.gz	LIRFHNTZUYYHLC-SSDOTTSWSA-N	-1	0	506.299	3.625	1	30		KHEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)CCN4CCOCC4)CC3)cc2C2=CCCCC2)[n-]1	ZINC000038257808	562070835	/nfs/dbraw/zinc/07/08/35/562070835.db2.gz	KMNMIWIJQSLPMT-UHFFFAOYSA-N	-1	0	516.646	3.919	1	30		KHEFRM
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(COC(=O)C[C@@](C)(O)CC(=O)[O-])=CC2=O	ZINC000038912815	562072424	/nfs/dbraw/zinc/07/24/24/562072424.db2.gz	TZHODXJMZGQSQM-PWMRZZKKSA-N	-1	0	502.604	3.550	1	30		KHEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)[O-])cc1	ZINC000040422521	562076042	/nfs/dbraw/zinc/07/60/42/562076042.db2.gz	DXEPONXIBPHOTN-JOCHJYFZSA-N	-1	0	512.584	3.801	1	30		KHEFRM
O=S(=O)(NCCc1ccc(S(=O)([O-])=NC(=S)Nc2ccc(Cl)cc2)cc1)c1ccccc1	ZINC000040423045	562076141	/nfs/dbraw/zinc/07/61/41/562076141.db2.gz	PKNLLTRFMFCRHG-UHFFFAOYSA-N	-1	0	510.062	3.948	1	30		KHEFRM
CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1)c1ccc(F)cc1F	ZINC000040567073	562078025	/nfs/dbraw/zinc/07/80/25/562078025.db2.gz	DVQYWCGQXNQMPB-JBASAIQMSA-N	-1	0	514.504	3.625	1	30		KHEFRM
CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1)c1ccccc1Cl	ZINC000040812572	562079827	/nfs/dbraw/zinc/07/98/27/562079827.db2.gz	MCRRIGKZIDYOCH-QUPMIFSKSA-N	-1	0	512.969	4.000	1	30		KHEFRM
CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1)c1ccc(Cl)cc1	ZINC000040812709	562079807	/nfs/dbraw/zinc/07/98/07/562079807.db2.gz	LJNPNRGVGSAMRQ-QUPMIFSKSA-N	-1	0	512.969	4.000	1	30		KHEFRM
Cc1ccc(NC(=S)N=S(=O)([O-])c2ccc(CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000040865322	562081311	/nfs/dbraw/zinc/08/13/11/562081311.db2.gz	HCRUANGJEQQDTM-UHFFFAOYSA-N	-1	0	503.671	3.911	1	30		KHEFRM
COc1ccc(NC(=S)N=S(=O)([O-])c2ccc(CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000040865324	562081341	/nfs/dbraw/zinc/08/13/41/562081341.db2.gz	YZNAIBNZXOEVIS-UHFFFAOYSA-N	-1	0	519.670	3.611	1	30		KHEFRM
CCC[C@H](CC(=O)[O-])C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@@H](C)CC)(C1=O)C3=O	ZINC000042804165	562088625	/nfs/dbraw/zinc/08/86/25/562088625.db2.gz	YSPKJELXBZCMBB-NUJKVJDOSA-N	-1	0	578.743	3.999	1	30		KHEFRM
CCC[C@H](CC(=O)[O-])C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@H](C)CC)(C1=O)C3=O	ZINC000042804175	562088645	/nfs/dbraw/zinc/08/86/45/562088645.db2.gz	YSPKJELXBZCMBB-YBLZQZNMSA-N	-1	0	578.743	3.999	1	30		KHEFRM
O=C([O-])c1cccc(NN=C2C(=O)Nc3ccc(S(=O)(=O)NCCc4ccc(Cl)cc4Cl)cc32)c1	ZINC000042806607	562089682	/nfs/dbraw/zinc/08/96/82/562089682.db2.gz	PNKGHZHTFNVNJN-UHFFFAOYSA-N	-1	0	533.393	3.981	1	30		KHEFRM
CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CC1	ZINC000043074526	562645661	/nfs/dbraw/zinc/64/56/61/562645661.db2.gz	IXYFFDOQXAJJKS-MHZLTWQESA-N	-1	0	543.620	3.996	1	30		KHEFRM
CCCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cccc(-c3ccccc3)n2)CC1	ZINC000043078323	562645748	/nfs/dbraw/zinc/64/57/48/562645748.db2.gz	DWFWDPNNLDYHBH-VWLOTQADSA-N	-1	0	538.645	3.963	1	30		KHEFRM
CNC(=NS(=O)(=O)c1ccc(OCC(=O)[O-])cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1	ZINC000043177085	562646666	/nfs/dbraw/zinc/64/66/66/562646666.db2.gz	FPQJLICZRNPCHF-JOCHJYFZSA-N	-1	0	527.002	3.571	1	30		KHEFRM
CNC(=NS(=O)(=O)c1ccc(OCC(=O)[O-])cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1	ZINC000043177087	562646657	/nfs/dbraw/zinc/64/66/57/562646657.db2.gz	FPQJLICZRNPCHF-QFIPXVFZSA-N	-1	0	527.002	3.571	1	30		KHEFRM
CCCCCCCc1cccc(C/C=C/[C@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-])c1	ZINC000043274118	562647288	/nfs/dbraw/zinc/64/72/88/562647288.db2.gz	LWAZWSWCKUOPJI-VWONQZLDSA-N	-1	0	522.708	3.544	1	30		KHEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(Cl)cc4Cl)CC3)nc21	ZINC000043524209	562648930	/nfs/dbraw/zinc/64/89/30/562648930.db2.gz	OWRLBBQGCKIXDC-ZTKZIYFRSA-N	-1	0	536.391	3.733	1	30		KHEFRM
C[C@@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C([O-])N(C)[C@H](C)C1=O	ZINC000043606505	562650202	/nfs/dbraw/zinc/65/02/02/562650202.db2.gz	SESJSJKBVQSHHU-GIFOAFKPSA-N	-1	0	585.779	3.532	1	30		KHEFRM
CCCCCCCc1ccccc1C/C=C/[C@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000043833541	562650925	/nfs/dbraw/zinc/65/09/25/562650925.db2.gz	BSZUKEGBKGRCDL-ZUHOZKDVSA-N	-1	0	522.708	3.544	1	30		KHEFRM
CCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000044018327	562651460	/nfs/dbraw/zinc/65/14/60/562651460.db2.gz	STDRESHMBSORFK-JIRWOKAHSA-N	-1	0	551.743	3.811	1	30		KHEFRM
CCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NC(C)=O	ZINC000044265111	562652755	/nfs/dbraw/zinc/65/27/55/562652755.db2.gz	RCMNWBFUINXUDB-JIRWOKAHSA-N	-1	0	551.743	3.811	1	30		KHEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(Cc3ccc4c(c3)OCO4)c3ccc(OC)cc23)C(=O)[O-])cc1	ZINC000044352134	562654996	/nfs/dbraw/zinc/65/49/96/562654996.db2.gz	BKPJMHCCRFBEKQ-SANMLTNESA-N	-1	0	576.627	3.803	1	30		KHEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc4c(c3)OCO4)c3ccc(OC)cc23)C(=O)[O-])cc1	ZINC000044352136	562655000	/nfs/dbraw/zinc/65/50/00/562655000.db2.gz	BKPJMHCCRFBEKQ-AREMUKBSSA-N	-1	0	576.627	3.803	1	30		KHEFRM
COC(=O)[C@@]1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=C[C@@H](O)[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(C=O)[C@@H](O)[C@@H](O)C[C@@]34C)[C@H]2C1	ZINC000044352579	562655223	/nfs/dbraw/zinc/65/52/23/562655223.db2.gz	HZHAFXOYSFFNOQ-VDJWNIPJSA-N	-1	0	546.701	3.507	1	30	biogenic,in-vitro	KHEFRM
CCCCCCC[C@H](O)/C=C/C(C)=C/CC(=O)NC[C@H](O)[C@H](C)C(=O)NCC/C=C/C=C/C=C/C(=O)[O-]	ZINC000044404411	562656413	/nfs/dbraw/zinc/65/64/13/562656413.db2.gz	KUBFEPFJIGSSKC-CYMNLMHUSA-N	-1	0	518.695	3.973	1	30		KHEFRM
CCCCCCC[C@@H](O)/C=C/C(C)=C/CC(=O)NC[C@H](O)[C@H](C)C(=O)NCC/C=C/C=C/C=C/C(=O)[O-]	ZINC000044404415	562656412	/nfs/dbraw/zinc/65/64/12/562656412.db2.gz	KUBFEPFJIGSSKC-KSQGDMKZSA-N	-1	0	518.695	3.973	1	30		KHEFRM
C=CCOC(=O)N[C@H]1c2cc(OCOCCOC)ccc2N(C(=O)c2ccc3ccccc3c2)[C@@H](CC(=O)[O-])[C@@H]1O	ZINC000044431178	562657814	/nfs/dbraw/zinc/65/78/14/562657814.db2.gz	OTTKCKASRBDAJJ-MYKRZTLLSA-N	-1	0	564.591	3.657	1	30		KHEFRM
CC(C)Cc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)[N-]S(=O)(=O)C(F)(F)F)n1Cc1ccccc1	ZINC000044431610	562657860	/nfs/dbraw/zinc/65/78/60/562657860.db2.gz	RTOVXPOPSBJVNW-UHFFFAOYSA-N	-1	0	539.532	3.741	1	30		KHEFRM
COc1c2c(c(OC)c(SC(C)C)c1SC(C)C)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C	ZINC000049590173	562664907	/nfs/dbraw/zinc/66/49/07/562664907.db2.gz	OAFUDDXQQZUJGU-REBNMZDTSA-N	-1	0	535.732	3.644	1	30		KHEFRM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c1O)CC2	ZINC000049615568	562666692	/nfs/dbraw/zinc/66/66/92/562666692.db2.gz	LWLTUIWYSMHFBB-PONZDJLKSA-N	-1	0	658.641	3.686	1	30		KHEFRM
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(/C(C)=N/OCCSc4ncc[nH]4)c(=O)oc3c2C)OC1(C)C	ZINC000049627464	562667488	/nfs/dbraw/zinc/66/74/88/562667488.db2.gz	DZTJNMSWQKWSDT-XKIPRXCWSA-N	-1	0	656.714	3.815	1	30		KHEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)CC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049678056	562668415	/nfs/dbraw/zinc/66/84/15/562668415.db2.gz	TXGCBKLXHVSCNM-UIUQJESISA-N	-1	0	717.607	3.890	1	30		KHEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049679104	562668749	/nfs/dbraw/zinc/66/87/49/562668749.db2.gz	KHZVLOYNGSJKBU-NYMACZPPSA-N	-1	0	721.570	3.797	1	30		KHEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC[C@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049680098	562669090	/nfs/dbraw/zinc/66/90/90/562669090.db2.gz	BRPCXPCQFDLQMG-HNEOCMPFSA-N	-1	0	717.607	3.890	1	30		KHEFRM
CCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000049695512	562670647	/nfs/dbraw/zinc/67/06/47/562670647.db2.gz	LHLSZMBGRSAVJI-UHFFFAOYSA-N	-1	0	515.582	3.726	1	30		KHEFRM
Cc1cc2cc(NC(=NC(=O)c3ccc(C(=O)[O-])cc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	ZINC000049722561	562672157	/nfs/dbraw/zinc/67/21/57/562672157.db2.gz	QRLFWIYNTVCZJR-DEOSSOPVSA-N	-1	0	559.623	3.641	1	30		KHEFRM
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]OC(C)(C)C	ZINC000049722726	562672466	/nfs/dbraw/zinc/67/24/66/562672466.db2.gz	JYYRJUDPBQLBNI-CHQNGUEUSA-N	-1	0	694.878	3.698	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049722933	562672688	/nfs/dbraw/zinc/67/26/88/562672688.db2.gz	XPRFZQMNLGBYJH-UPMWSNGQSA-N	-1	0	695.839	3.960	1	30		KHEFRM
CC(=O)N[C@@H](CSCC1=C(C)C=C2C1=C(C)C1(CC1)[C@@](C)(O)C2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000049733800	562673364	/nfs/dbraw/zinc/67/33/64/562673364.db2.gz	MTIZCUWNLDBFAH-FKWXJTHWSA-N	-1	0	730.969	3.589	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cccc3c1CCN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049756477	562675025	/nfs/dbraw/zinc/67/50/25/562675025.db2.gz	OPIQNWWFIYYPLE-XBTFFUDKSA-N	-1	0	725.865	3.608	1	30		KHEFRM
O=C(NCCC/N=C/c1cc(I)cc(I)c1[O-])c1ccccc1O	ZINC000049756841	562675245	/nfs/dbraw/zinc/67/52/45/562675245.db2.gz	PTCJZGGHLKHYAD-KEBDBYFISA-N	-1	0	550.134	3.546	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc(c1)CN(C)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049757075	562675487	/nfs/dbraw/zinc/67/54/87/562675487.db2.gz	NNMGOHUREWGIRE-OGZQFJCNSA-N	-1	0	713.854	3.682	1	30		KHEFRM
O=S(=O)(c1ccccc1F)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(C[C@@H]2[N-]S(=O)(=O)C(F)(F)F)CC1	ZINC000049757487	562676082	/nfs/dbraw/zinc/67/60/82/562676082.db2.gz	COMCFXWUCFCKJS-SFHVURJKSA-N	-1	0	640.577	3.540	1	30		KHEFRM
O=S(=O)(c1ccccc1F)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(C[C@H]2[N-]S(=O)(=O)C(F)(F)F)CC1	ZINC000049757488	562676080	/nfs/dbraw/zinc/67/60/80/562676080.db2.gz	COMCFXWUCFCKJS-GOSISDBHSA-N	-1	0	640.577	3.540	1	30		KHEFRM
O=S(=O)(c1ccccc1F)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(C[C@@H]2[N-]S(=O)(=O)C(F)(F)F)CC1	ZINC000049761873	562676218	/nfs/dbraw/zinc/67/62/18/562676218.db2.gz	GJJTURBSLPLPOY-SFHVURJKSA-N	-1	0	624.578	3.660	1	30		KHEFRM
O=S(=O)(c1ccccc1F)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(C[C@H]2[N-]S(=O)(=O)C(F)(F)F)CC1	ZINC000049761875	562676223	/nfs/dbraw/zinc/67/62/23/562676223.db2.gz	GJJTURBSLPLPOY-GOSISDBHSA-N	-1	0	624.578	3.660	1	30		KHEFRM
O=C(NCCCC/N=C/c1cc(I)cc(I)c1[O-])c1ccccc1O	ZINC000049761890	562676189	/nfs/dbraw/zinc/67/61/89/562676189.db2.gz	ZLLLEHMCOKXIJA-SRZZPIQSSA-N	-1	0	564.161	3.936	1	30		KHEFRM
C=C1[C@@H](O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(=O)c2c(O)cc([O-])cc2o1	ZINC000049762105	562676334	/nfs/dbraw/zinc/67/63/34/562676334.db2.gz	CDTPKMBNMQFXRP-YODCKONBSA-N	-1	0	634.722	3.952	1	30		KHEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](n3cccn3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049763117	562676873	/nfs/dbraw/zinc/67/68/73/562676873.db2.gz	TZFKCNHTXQSQLT-NYMACZPPSA-N	-1	0	682.546	3.525	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1ccccc1CN(C)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049763186	562676868	/nfs/dbraw/zinc/67/68/68/562676868.db2.gz	DPBHMZXPMPAYGJ-RLHRDGEUSA-N	-1	0	713.854	3.682	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049763188	562676848	/nfs/dbraw/zinc/67/68/48/562676848.db2.gz	LCNSAGAIUHBSDX-LOUXOOFSSA-N	-1	0	711.838	3.566	1	30		KHEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ccnc3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049763227	562676906	/nfs/dbraw/zinc/67/69/06/562676906.db2.gz	QVHYHKMNKKORNL-NYMACZPPSA-N	-1	0	682.546	3.525	1	30		KHEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCSCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049766361	562677002	/nfs/dbraw/zinc/67/70/02/562677002.db2.gz	MUAVLVQNZMLEAP-ICTDUYRTSA-N	-1	0	717.657	3.505	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(CC3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049766377	562676983	/nfs/dbraw/zinc/67/69/83/562676983.db2.gz	MRJKGUKCBLDDAY-XBTFFUDKSA-N	-1	0	725.865	3.608	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049766680	562677182	/nfs/dbraw/zinc/67/71/82/562677182.db2.gz	UFQYGNYPHGEGSU-JGGOVGHSSA-N	-1	0	711.838	3.710	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049767151	562677380	/nfs/dbraw/zinc/67/73/80/562677380.db2.gz	OBOBQSFOTGEKKW-UVYDWNHPSA-N	-1	0	723.849	3.710	1	30		KHEFRM
CCCCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC(=O)CCC(=O)[O-])=CC3=O)n1	ZINC000049767538	562677653	/nfs/dbraw/zinc/67/76/53/562677653.db2.gz	LGPFASFNTNPEBZ-UHFFFAOYSA-N	-1	0	540.532	3.979	1	30		KHEFRM
CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)[O-]	ZINC000049768083	562677811	/nfs/dbraw/zinc/67/78/11/562677811.db2.gz	QPNHZIJNNMFBMD-HOZVGSINSA-N	-1	0	526.667	3.903	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049771113	562677956	/nfs/dbraw/zinc/67/79/56/562677956.db2.gz	DOZUBVRTBHAIFH-POIHAMBBSA-N	-1	0	727.881	3.875	1	30		KHEFRM
O=C([O-])c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/OCc5ccccc5)nn4)CC3)c(F)cc2c1=O	ZINC000049780320	562681641	/nfs/dbraw/zinc/68/16/41/562681641.db2.gz	NHVNXRFELFHWLY-VFLNYLIXSA-N	-1	0	531.548	3.552	1	30		KHEFRM
C[C@@H](CNC(=O)c1ccccc1O)/N=C/c1cc(I)cc(I)c1[O-]	ZINC000049781292	562682905	/nfs/dbraw/zinc/68/29/05/562682905.db2.gz	UAMFJBHNQCJIOH-YPZZKDGISA-N	-1	0	550.134	3.544	1	30		KHEFRM
C[C@H](CNC(=O)c1ccccc1O)/N=C/c1cc(I)cc(I)c1[O-]	ZINC000049781293	562682896	/nfs/dbraw/zinc/68/28/96/562682896.db2.gz	UAMFJBHNQCJIOH-KTMXNEEYSA-N	-1	0	550.134	3.544	1	30		KHEFRM
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ncc(C(=O)[O-])cn1)C[C@H]2c1ccc(C#N)cc1	ZINC000049783732	562683187	/nfs/dbraw/zinc/68/31/87/562683187.db2.gz	BOERNFAHPQKHIM-NBGIEHNGSA-N	-1	0	537.363	3.794	1	30		KHEFRM
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc(C(=O)[O-])ncn1)C[C@H]2c1ccc(C#N)cc1	ZINC000049783814	562683236	/nfs/dbraw/zinc/68/32/36/562683236.db2.gz	KNCARWQABJNUDQ-UQBPGWFLSA-N	-1	0	537.363	3.794	1	30		KHEFRM
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nccc(C(=O)[O-])n1)C[C@H]2c1ccc(C#N)cc1	ZINC000049783913	562683311	/nfs/dbraw/zinc/68/33/11/562683311.db2.gz	CZJWRDKZXNPXHF-UQBPGWFLSA-N	-1	0	537.363	3.794	1	30		KHEFRM
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc(C(=O)[O-])co1)C[C@H]2c1ccc(C#N)cc1	ZINC000049784498	562683635	/nfs/dbraw/zinc/68/36/35/562683635.db2.gz	KYEMYNPDGAAYFU-MHECFPHRSA-N	-1	0	526.336	3.992	1	30		KHEFRM
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)[O-])nn1)C[C@H]2c1ccc(C#N)cc1	ZINC000049793292	562684676	/nfs/dbraw/zinc/68/46/76/562684676.db2.gz	FUVZQLIZJXPMIS-UQBPGWFLSA-N	-1	0	537.363	3.794	1	30		KHEFRM
CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049799829	562685454	/nfs/dbraw/zinc/68/54/54/562685454.db2.gz	LAXCEGMCMLICAG-AZEKOWBBSA-N	-1	0	705.635	3.572	1	30		KHEFRM
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cnc(C(=O)[O-])cn1)C[C@H]2c1ccc(C#N)cc1	ZINC000049802381	562685672	/nfs/dbraw/zinc/68/56/72/562685672.db2.gz	RCBRCDOPLKJOOW-UQBPGWFLSA-N	-1	0	537.363	3.794	1	30		KHEFRM
C=C(C)[C@@H](O)Cc1c2c(c3c(c1O)C(O)=C1[C@H](OC)[C@@]4(OC)C[C@@H]5C(C)(C)O[C@](C/C=C(/C)C(=O)[O-])(C4=O)[C@]15O3)C(C)(C)[C@@H](C)O2	ZINC000049833210	562687615	/nfs/dbraw/zinc/68/76/15/562687615.db2.gz	URNSFYRCKOZPSO-CQNWRXDGSA-N	-1	0	640.726	3.832	1	30		KHEFRM
C=C(C)[C@H](O)Cc1c2c(c3c(c1O)C(O)=C1[C@H](OC)[C@@]4(OC)C[C@@H]5C(C)(C)O[C@](C/C=C(/C)C(=O)[O-])(C4=O)[C@]15O3)C(C)(C)[C@@H](C)O2	ZINC000049833211	562687603	/nfs/dbraw/zinc/68/76/03/562687603.db2.gz	URNSFYRCKOZPSO-YCMAOVKESA-N	-1	0	640.726	3.832	1	30		KHEFRM
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000049841629	562688501	/nfs/dbraw/zinc/68/85/01/562688501.db2.gz	CQKCVPRMUKHPQV-CHQNGUEUSA-N	-1	0	649.789	3.919	1	30		KHEFRM
O=C([O-])c1ccc(CO/N=C/c2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)o1	ZINC000049850874	562688789	/nfs/dbraw/zinc/68/87/89/562688789.db2.gz	IJLWYAIXDSWIRZ-OXUBWTJQSA-N	-1	0	619.290	3.948	1	30		KHEFRM
Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)CCC(=O)[O-])c1=O	ZINC000049867207	562689344	/nfs/dbraw/zinc/68/93/44/562689344.db2.gz	CIKTYOBARMYQLL-UHFFFAOYSA-N	-1	0	524.892	3.836	1	30		KHEFRM
Cn1nnnc1Sc1c[nH]c2cccc(OCC(=O)[N-]S(=O)(=O)c3cc(Cl)c(Cl)s3)c12	ZINC000049867419	562689482	/nfs/dbraw/zinc/68/94/82/562689482.db2.gz	BUSNTZZXCDQEGI-UHFFFAOYSA-N	-1	0	519.417	3.935	1	30		KHEFRM
CC1CCC(NC(=O)N=S(=O)([O-])c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)CC1	ZINC000049878500	562690637	/nfs/dbraw/zinc/69/06/37/562690637.db2.gz	MNDAULMXDHEBME-UHFFFAOYSA-N	-1	0	558.520	3.741	1	30		KHEFRM
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3cccnc3)nc2c1C	ZINC000058563671	562699383	/nfs/dbraw/zinc/69/93/83/562699383.db2.gz	SNNYSOFHVPAJJK-ALHMTYJSSA-N	-1	0	703.822	3.946	1	30		KHEFRM
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3ccncc3)nc2c1C	ZINC000058575012	562699591	/nfs/dbraw/zinc/69/95/91/562699591.db2.gz	ZJSIJPJCUHGMPQ-HDQYPWLQSA-N	-1	0	703.822	3.946	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000058582744	562699978	/nfs/dbraw/zinc/69/99/78/562699978.db2.gz	KEGBXHBBXWRVBU-WPJFONKGSA-N	-1	0	610.136	3.959	1	30		KHEFRM
CCO/N=C1\c2cc(F)ccc2N(CC[N@H+](C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000058602553	562700829	/nfs/dbraw/zinc/70/08/29/562700829.db2.gz	NQIZFASFSAUJHT-QHGJPMBXSA-N	-1	0	605.667	3.870	1	30		KHEFRM
C[C@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C([O-])N(C)[C@H](C)C1=O	ZINC000058652750	562701321	/nfs/dbraw/zinc/70/13/21/562701321.db2.gz	SESJSJKBVQSHHU-FAPLLYSJSA-N	-1	0	585.779	3.532	1	30		KHEFRM
CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1cc(C(N)=O)ccc1F	ZINC000059151214	562701747	/nfs/dbraw/zinc/70/17/47/562701747.db2.gz	VSOGEKTYHPUAHS-UHFFFAOYSA-N	-1	0	536.585	3.642	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000064372936	562704798	/nfs/dbraw/zinc/70/47/98/562704798.db2.gz	KEGBXHBBXWRVBU-ROZHPIASSA-N	-1	0	610.136	3.959	1	30		KHEFRM
CC(C)(C)OC(=O)[C@@H](CCC(=O)N1CCN(c2ccc(C#N)cc2)CC1)n1c(=O)c2ccccc2[n-]c1=S	ZINC000064474587	562705820	/nfs/dbraw/zinc/70/58/20/562705820.db2.gz	ISXDIHCPFKHOFE-HSZRJFAPSA-N	-1	0	533.654	3.943	1	30		KHEFRM
N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1N1C(=O)CCC1=O	ZINC000064512490	562706207	/nfs/dbraw/zinc/70/62/07/562706207.db2.gz	JTWAUDASSOQSCJ-UHFFFAOYSA-N	-1	0	503.565	3.927	1	30		KHEFRM
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@H]1C(=O)OC[C@H]1OC(=O)c1ccccc1C(=O)[O-]	ZINC000064548687	562707889	/nfs/dbraw/zinc/70/78/89/562707889.db2.gz	RZWIGYHIALQZOW-UDCUSHSJSA-N	-1	0	500.588	3.605	1	30		KHEFRM
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(=O)OC[C@H]1OC(=O)c1ccccc1C(=O)[O-]	ZINC000064548688	562707904	/nfs/dbraw/zinc/70/79/04/562707904.db2.gz	RZWIGYHIALQZOW-JCTQRPJNSA-N	-1	0	500.588	3.605	1	30		KHEFRM
Cc1cc2c(cc1F)n(Cc1cc(C(N)=O)ccc1F)c(C(=O)[N-]S(=O)(=O)C1CC1)c2-c1ccc[nH]c1=O	ZINC000068121152	562715786	/nfs/dbraw/zinc/71/57/86/562715786.db2.gz	NMVISPAAYOZNAB-UHFFFAOYSA-N	-1	0	540.548	3.527	1	30		KHEFRM
CCCCCCCc1ccc(C/C=C\[C@@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])cc1	ZINC000071294727	562717000	/nfs/dbraw/zinc/71/70/00/562717000.db2.gz	GLGVDFQPJBLXRY-KWNOTOTMSA-N	-1	0	522.708	3.544	1	30		KHEFRM
O=S(=O)([N-][C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@]2(O)C1)C(F)(F)F	ZINC000071340517	562719749	/nfs/dbraw/zinc/71/97/49/562719749.db2.gz	FMJMGTAGSMLELW-ZUSMLRIVSA-N	-1	0	595.486	3.768	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(OC)c3ccnc(c3c1)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000072123663	562724836	/nfs/dbraw/zinc/72/48/36/562724836.db2.gz	HABAUJYEMAUGQD-DAEGIMCKSA-N	-1	0	725.865	3.969	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc3c(ccnc3O2)cc1OC)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000072123746	562724916	/nfs/dbraw/zinc/72/49/16/562724916.db2.gz	KFAPXCRBKKDHIG-SHNFNCPASA-N	-1	0	725.865	3.969	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000072126809	562725424	/nfs/dbraw/zinc/72/54/24/562725424.db2.gz	HICVRSIAXQRGSD-DPCFSTIESA-N	-1	0	693.823	3.714	1	30		KHEFRM
CCNC(=O)N=S(=O)([O-])c1cnn2c1ncc(C(=O)N1CCC3(CC1)OCc1ccccc13)c2Nc1ccc(F)cc1C	ZINC000072316552	562733124	/nfs/dbraw/zinc/73/31/24/562733124.db2.gz	AOYUKGGFKUUXCA-UHFFFAOYSA-N	-1	0	607.668	3.794	1	30		KHEFRM
Nc1cc(Cn2c3ccc(Cl)cc3c(-c3ccc[nH]c3=O)c2C(=O)[N-]S(=O)(=O)c2ccccc2N)ccn1	ZINC000073222855	562736423	/nfs/dbraw/zinc/73/64/23/562736423.db2.gz	GZWVEACOTVPIEK-UHFFFAOYSA-N	-1	0	549.012	3.951	1	30		KHEFRM
Nc1cccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1	ZINC000073223392	562736472	/nfs/dbraw/zinc/73/64/72/562736472.db2.gz	TVONNSZYYKAVIO-UHFFFAOYSA-N	-1	0	549.012	3.951	1	30		KHEFRM
Nc1ccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1	ZINC000073223397	562736462	/nfs/dbraw/zinc/73/64/62/562736462.db2.gz	UUZCJWXAFJYJKR-UHFFFAOYSA-N	-1	0	549.012	3.951	1	30		KHEFRM
Cc1ccnc(NC(=O)N=S(=O)([O-])c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2Cl)n1	ZINC000073276672	562737301	/nfs/dbraw/zinc/73/73/01/562737301.db2.gz	PSZPSXJSRBAYIG-UHFFFAOYSA-N	-1	0	537.801	3.925	1	30		KHEFRM
COc1ccnc(NC(=O)N=S(=O)([O-])c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2Cl)n1	ZINC000073293196	562737527	/nfs/dbraw/zinc/73/75/27/562737527.db2.gz	MJLJBMHZYBLFAG-UHFFFAOYSA-N	-1	0	553.800	3.625	1	30		KHEFRM
CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1	ZINC000082157763	562740985	/nfs/dbraw/zinc/74/09/85/562740985.db2.gz	BLWRXBJLGDZTHH-UHFFFAOYSA-N	-1	0	627.104	3.741	1	30		KHEFRM
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1	ZINC000082158027	562741018	/nfs/dbraw/zinc/74/10/18/562741018.db2.gz	KZCQYXHBVDUVCJ-UHFFFAOYSA-N	-1	0	559.007	3.666	1	30		KHEFRM
NC(N)=NS(=O)(=O)c1ccc([N-][NH+]=c2c3ccccc3[nH]c3c(C(=O)Nc4ccc(S(=O)(=O)[N-]c5ncccn5)cc4)cccc32)cc1	ZINC000082181728	562741909	/nfs/dbraw/zinc/74/19/09/562741909.db2.gz	YWHZCASGHYKIOY-UHFFFAOYSA-N	-1	0	682.748	3.632	1	30		KHEFRM
CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)CC1	ZINC000084596623	562743763	/nfs/dbraw/zinc/74/37/63/562743763.db2.gz	FFCVXBREKNLIIX-UHFFFAOYSA-N	-1	0	590.787	3.751	1	30		KHEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1c(F)c(F)cc(C(N)=O)c1F	ZINC000084706814	562750040	/nfs/dbraw/zinc/75/00/40/562750040.db2.gz	MOWWFOLAYFJVPW-UHFFFAOYSA-N	-1	0	558.538	3.666	1	30		KHEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1c(F)c(F)cc(S(C)(=O)=O)c1F	ZINC000084708065	562750126	/nfs/dbraw/zinc/75/01/26/562750126.db2.gz	JDOBWPFGFBTNJJ-UHFFFAOYSA-N	-1	0	593.605	3.971	1	30		KHEFRM
CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)c(C#N)cc1F	ZINC000084708073	562750114	/nfs/dbraw/zinc/75/01/14/562750114.db2.gz	CJJPWHOCFLPQPC-UHFFFAOYSA-N	-1	0	596.662	3.818	1	30		KHEFRM
O=C([N-]S(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2ccccc2n1Cc1cc([N+](=O)[O-])ccc1F	ZINC000084710028	562750430	/nfs/dbraw/zinc/75/04/30/562750430.db2.gz	LZRQKWFCJHSUJI-UHFFFAOYSA-N	-1	0	510.503	3.889	1	30		KHEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)ccc1F	ZINC000084724260	562751118	/nfs/dbraw/zinc/75/11/18/562751118.db2.gz	ZRPFQCSTUBWUJF-UHFFFAOYSA-N	-1	0	557.625	3.693	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCC=Cc1cccnc1O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000084725623	562751290	/nfs/dbraw/zinc/75/12/90/562751290.db2.gz	PHULNVMLQCKHEF-HEOKLJHRSA-N	-1	0	671.817	3.668	1	30		KHEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)cc(C#N)c1F	ZINC000084726511	562751320	/nfs/dbraw/zinc/75/13/20/562751320.db2.gz	ZOZUDTOIMZTMGQ-UHFFFAOYSA-N	-1	0	582.635	3.564	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCC=Cc1ncccc1O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000084729299	562751467	/nfs/dbraw/zinc/75/14/67/562751467.db2.gz	XTSJAJCRCGVMMX-DMTFFLCOSA-N	-1	0	671.817	3.668	1	30		KHEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)N(C)C)n2Cc1cc([N+](=O)[O-])ccc1F	ZINC000084729376	562751545	/nfs/dbraw/zinc/75/15/45/562751545.db2.gz	DHZCCEXJXUBARB-UHFFFAOYSA-N	-1	0	527.534	3.512	1	30		KHEFRM
Cc1ccc2c(c1)c(-c1ccc(C)[nH]c1=O)c(C(=O)[N-]S(C)(=O)=O)n2Cc1cc([N+](=O)[O-])ccc1F	ZINC000084729383	562751578	/nfs/dbraw/zinc/75/15/78/562751578.db2.gz	MEAXQKXQRVTMLZ-UHFFFAOYSA-N	-1	0	512.519	3.973	1	30		KHEFRM
C=C1CC[C@@H]2[C@](C)(COC(=O)N=S(=O)([O-])c3ccc(C)cc3)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	ZINC000084730281	562751637	/nfs/dbraw/zinc/75/16/37/562751637.db2.gz	QAVTXUJMRROXOC-SOIUAIKHSA-N	-1	0	547.670	3.598	1	30		KHEFRM
Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@@H](OC#CCC5CCC4(O)CC5)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1	ZINC000085511805	291820706	/nfs/dbraw/zinc/82/07/06/291820706.db2.gz	LZGUWGPVXQKIGA-VDBTZAIMSA-N	-1	0	616.663	3.864	1	30	biogenic,in-vitro	KHEFRM
CC(C)[C@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCc1ccccc1)C(C)C	ZINC000085549131	562753210	/nfs/dbraw/zinc/75/32/10/562753210.db2.gz	DERGXBSPQUBEDJ-CPCREDONSA-N	-1	0	781.879	3.830	1	30		KHEFRM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)C[C@H](NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)OCc1ccccc1	ZINC000095542316	562756684	/nfs/dbraw/zinc/75/66/84/562756684.db2.gz	AFPBMVNSJBBMPQ-NDEPHWFRSA-N	-1	0	751.778	3.503	1	30		KHEFRM
CC(C)[C@H](NC(=O)CN1c2ccccc2[S@@](=O)C[C@H](NC(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F	ZINC000095549001	562759667	/nfs/dbraw/zinc/75/96/67/562759667.db2.gz	NWIKXJQGKACVOI-HAAVLHCPSA-N	-1	0	741.166	3.559	1	30		KHEFRM
CC(C)[C@@H](NC(=O)CN1c2ccccc2[S@@](=O)C[C@H](NC(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F	ZINC000095549002	562759653	/nfs/dbraw/zinc/75/96/53/562759653.db2.gz	NWIKXJQGKACVOI-DVGBFDRPSA-N	-1	0	741.166	3.559	1	30		KHEFRM
CC(C)[C@H](NC(=O)CN1c2ccccc2[S@](=O)C[C@H](NC(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F	ZINC000095549003	562759664	/nfs/dbraw/zinc/75/96/64/562759664.db2.gz	NWIKXJQGKACVOI-CCQUJWGJSA-N	-1	0	741.166	3.559	1	30		KHEFRM
CC(C)[C@@H](NC(=O)CN1c2ccccc2[S@](=O)C[C@H](NC(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O)C(=O)C(F)(F)F	ZINC000095549004	562759649	/nfs/dbraw/zinc/75/96/49/562759649.db2.gz	NWIKXJQGKACVOI-URIXFUSMSA-N	-1	0	741.166	3.559	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC(C1)OCCCC=Cc1cc3ccc(OC)cc3nc1O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000095563126	562763868	/nfs/dbraw/zinc/76/38/68/562763868.db2.gz	YBOIHIZQJVYWPZ-OXDVNAOLSA-N	-1	0	790.940	3.878	1	30		KHEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)CN4CCOCC4)CC3)cc2C2=CCCCC2)[n-]1	ZINC000095572567	562769462	/nfs/dbraw/zinc/76/94/62/562769462.db2.gz	YEEBLJFZYXYIOQ-UHFFFAOYSA-N	-1	0	502.619	3.529	1	30		KHEFRM
O=C([O-])[C@@H](O)CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1	ZINC000095574080	562769901	/nfs/dbraw/zinc/76/99/01/562769901.db2.gz	OSTOSGCVTVIGHA-GOTSBHOMSA-N	-1	0	575.474	3.967	1	30		KHEFRM
O=C([O-])[C@@H](O)CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1	ZINC000095574081	562769906	/nfs/dbraw/zinc/76/99/06/562769906.db2.gz	OSTOSGCVTVIGHA-PKTZIBPZSA-N	-1	0	575.474	3.967	1	30		KHEFRM
COc1ccc2c(c1)c(CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)cn2C(=O)c1ccc(Cl)cc1	ZINC000095580900	562772009	/nfs/dbraw/zinc/77/20/09/562772009.db2.gz	ZEYXTYZWOKTSJD-UHFFFAOYSA-N	-1	0	507.955	3.911	1	30		KHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1	ZINC000095581892	562772329	/nfs/dbraw/zinc/77/23/29/562772329.db2.gz	AISRUCCQZNEVRH-UHFFFAOYSA-N	-1	0	556.029	3.950	1	30		KHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1CCO	ZINC000095582012	562772365	/nfs/dbraw/zinc/77/23/65/562772365.db2.gz	FOCAMJUMUILVSF-UHFFFAOYSA-N	-1	0	502.965	3.512	1	30		KHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2nncs2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1	ZINC000095582635	562772635	/nfs/dbraw/zinc/77/26/35/562772635.db2.gz	HJGHHCWTENPLNE-UHFFFAOYSA-N	-1	0	556.029	3.950	1	30		KHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(I)cc1-c1cc[nH]n1	ZINC000095582857	562772737	/nfs/dbraw/zinc/77/27/37/562772737.db2.gz	KEFJCAWLFDABBL-UHFFFAOYSA-N	-1	0	550.363	3.998	1	30		KHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(-n2cc(COC(=O)C(F)(F)F)cn2)cc1	ZINC000095584816	562773387	/nfs/dbraw/zinc/77/33/87/562773387.db2.gz	KORYNMKSMODMPW-UHFFFAOYSA-N	-1	0	550.500	3.794	1	30		KHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(I)cc1-c1cn[nH]c1	ZINC000095585240	562773527	/nfs/dbraw/zinc/77/35/27/562773527.db2.gz	CHFCXBXDFRVJNR-UHFFFAOYSA-N	-1	0	550.363	3.998	1	30		KHEFRM
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)[C@@H](O)C[C@]4(C)C[C@H](O)[C@]23C)[C@@]1(C)C(=O)[O-]	ZINC000095587793	562774390	/nfs/dbraw/zinc/77/43/90/562774390.db2.gz	UXYXBLABQWZALL-PFKOOSHCSA-N	-1	0	560.728	3.752	1	30		KHEFRM
CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)[O-])c2-c2ccccc2)c1)C(=O)OC(C)(C)C	ZINC000095597275	562777205	/nfs/dbraw/zinc/77/72/05/562777205.db2.gz	ABBOTYSZMKEJLR-KVQDIILNSA-N	-1	0	646.682	3.836	1	30		KHEFRM
CCCC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)[O-])c2-c2ccccc2)c1)C(=O)OCC	ZINC000095598059	562777334	/nfs/dbraw/zinc/77/73/34/562777334.db2.gz	YRAMDVDHNRFGLE-MDAYZVFASA-N	-1	0	646.682	3.837	1	30		KHEFRM
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2cc(Br)cc(Br)c2[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095603186	562780425	/nfs/dbraw/zinc/78/04/25/562780425.db2.gz	UEDCNSXDIJLSEV-VJDMIEPRSA-N	-1	0	800.435	3.939	1	30		KHEFRM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)CC[C@H](NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)OCc1ccccc1	ZINC000095610323	562784306	/nfs/dbraw/zinc/78/43/06/562784306.db2.gz	RLDVKFOZZCDTTD-NDEPHWFRSA-N	-1	0	765.805	3.893	1	30		KHEFRM
CC(=O)N[C@@H](CSCC1=C(C)C=C2C1=C(C)C1(CC1)[C@@](C)(O)C2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000095611179	562784870	/nfs/dbraw/zinc/78/48/70/562784870.db2.gz	YEXCWPYAFVNJLQ-SIENXNJMSA-N	-1	0	764.986	3.785	1	30		KHEFRM
CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@H]65)c(C(=O)[O-])c4)cc3)=N[C@@H]2N(CCC)C1=O	ZINC000096282261	562794671	/nfs/dbraw/zinc/79/46/71/562794671.db2.gz	FTVIMBKQMLFHHU-MKQPSCOLSA-N	-1	0	821.913	3.864	1	30		KHEFRM
CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@H]65)c(C(=O)[O-])c4)cc3)=N[C@H]2N(CCC)C1=O	ZINC000096282262	562794669	/nfs/dbraw/zinc/79/46/69/562794669.db2.gz	FTVIMBKQMLFHHU-MOHMJQLCSA-N	-1	0	821.913	3.864	1	30		KHEFRM
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC	ZINC000096902694	562797567	/nfs/dbraw/zinc/79/75/67/562797567.db2.gz	ZJMHBSMHAVKZSY-FPSDISKKSA-N	-1	0	614.754	3.847	1	30		KHEFRM
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC	ZINC000096902915	562797727	/nfs/dbraw/zinc/79/77/27/562797727.db2.gz	ZJMHBSMHAVKZSY-CEXVJZLNSA-N	-1	0	614.754	3.847	1	30		KHEFRM
CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000096903205	562797869	/nfs/dbraw/zinc/79/78/69/562797869.db2.gz	AIRNYPSFCAQXAN-CREXQFFGSA-N	-1	0	618.808	3.847	1	30		KHEFRM
CCN1CC(=O)S/C1=N\c1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4CC)CC2)c(F)c1	ZINC000096921853	562801549	/nfs/dbraw/zinc/80/15/49/562801549.db2.gz	AFVMSVAZPVMHST-IKPAITLHSA-N	-1	0	555.607	3.907	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000096924322	562802293	/nfs/dbraw/zinc/80/22/93/562802293.db2.gz	HPEZJBLSNDLJPO-VNFZHVOQSA-N	-1	0	628.792	3.964	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-]	ZINC000096924323	562802307	/nfs/dbraw/zinc/80/23/07/562802307.db2.gz	MYEBJUKQQDTTQA-NKOOCLRZSA-N	-1	0	525.646	3.600	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000096924324	562802295	/nfs/dbraw/zinc/80/22/95/562802295.db2.gz	UYEHMSULFGHKLO-DVWKYODGSA-N	-1	0	658.818	3.722	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccccc2OC)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000096924331	562802298	/nfs/dbraw/zinc/80/22/98/562802298.db2.gz	IJFNVLMWHGXHSS-WBAVWYIJSA-N	-1	0	688.844	3.731	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2cccc(OC)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000096924332	562802301	/nfs/dbraw/zinc/80/23/01/562802301.db2.gz	WHCRLRVPZLKVBS-DAEACDTFSA-N	-1	0	688.844	3.731	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(OC)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000096924333	562802296	/nfs/dbraw/zinc/80/22/96/562802296.db2.gz	RJNXWTJIMKROHI-DAEACDTFSA-N	-1	0	688.844	3.731	1	30		KHEFRM
CSCC[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000098084457	562805675	/nfs/dbraw/zinc/80/56/75/562805675.db2.gz	VBTCEOFCVYGVOQ-FCHUYYIVSA-N	-1	0	500.686	3.946	1	30		KHEFRM
CSCC[C@@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000098084458	562805664	/nfs/dbraw/zinc/80/56/64/562805664.db2.gz	VBTCEOFCVYGVOQ-FGZHOGPDSA-N	-1	0	500.686	3.946	1	30		KHEFRM
CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754283	562807502	/nfs/dbraw/zinc/80/75/02/562807502.db2.gz	OQAFAMDVWLVULW-PNFQANMCSA-N	-1	0	616.777	3.506	1	30		KHEFRM
CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754289	562807544	/nfs/dbraw/zinc/80/75/44/562807544.db2.gz	OQAFAMDVWLVULW-ZKQOWDABSA-N	-1	0	616.777	3.506	1	30		KHEFRM
CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754295	562807490	/nfs/dbraw/zinc/80/74/90/562807490.db2.gz	OQAFAMDVWLVULW-FFQYFHFASA-N	-1	0	616.777	3.506	1	30		KHEFRM
CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754300	562807558	/nfs/dbraw/zinc/80/75/58/562807558.db2.gz	OQAFAMDVWLVULW-UZMPCLCSSA-N	-1	0	616.777	3.506	1	30		KHEFRM
CC(C)c1c(=O)[nH]c(=O)n(COCCCc2ccc(C(=O)CC(=O)C(=O)[O-])cc2)c1Cc1ccccc1	ZINC000100794849	562807963	/nfs/dbraw/zinc/80/79/63/562807963.db2.gz	OGPOTOTUCDSLMR-JLPGSUDCSA-N	-1	0	506.555	3.567	1	30		KHEFRM
Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(C(=O)CC(=O)C(=O)[O-])cc2)c1	ZINC000101110862	562809268	/nfs/dbraw/zinc/80/92/68/562809268.db2.gz	VAILRUBYKONNMR-CFRMEGHHSA-N	-1	0	506.555	3.751	1	30		KHEFRM
CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3c(cccc3C(=O)CC(=O)C(=O)[O-])c2Br)CC1	ZINC000101655976	562811559	/nfs/dbraw/zinc/81/15/59/562811559.db2.gz	MNCUNDRXUNOOPU-UYRXBGFRSA-N	-1	0	556.417	3.817	1	30		KHEFRM
CC(C)Nc1cccnc1N1CCN(C(=O)c2[nH]c3ccc(C(=O)CC(=O)C(=O)[O-])cc3c2Br)CC1	ZINC000101658123	562811595	/nfs/dbraw/zinc/81/15/95/562811595.db2.gz	WWQPDKOPDTXXJA-MOSHPQCFSA-N	-1	0	556.417	3.817	1	30		KHEFRM
Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@@]12O[C@@H](C)[C@H]4[C@@]31C(=C([O-])c1c(O)cccc12)C(=O)C[C@@]4(C)O	ZINC000101668089	562811634	/nfs/dbraw/zinc/81/16/34/562811634.db2.gz	QHVNYJIFSJQQAS-WDTUAYOASA-N	-1	0	552.535	3.863	1	30		KHEFRM
C[C@@]12C[C@@]34C=CC(=O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)[O-])c5O)[C@H]3[C@@H](O1)[C@@H](Br)[C@H]2C4	ZINC000102065562	562812607	/nfs/dbraw/zinc/81/26/07/562812607.db2.gz	CSGHUZOLLVSVKK-CFTIFZRGSA-N	-1	0	520.376	3.607	1	30		KHEFRM
O=C([O-])C(=O)CC(=O)c1cc(NC(=O)C=Cc2ccc(O)c(O)c2)cc(NC(=O)C=Cc2ccc(O)c(O)c2)c1	ZINC000102260052	562813080	/nfs/dbraw/zinc/81/30/80/562813080.db2.gz	YGFYIHHUJRLZGZ-BRQHVMBBSA-N	-1	0	546.488	3.522	1	30		KHEFRM
NC1=C(C(=O)[O-])[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1c1ccc(S(N)(=O)=O)cc1	ZINC000102811917	562813352	/nfs/dbraw/zinc/81/33/52/562813352.db2.gz	JHGFXLTYSUHWQQ-SFHVURJKSA-N	-1	0	508.383	3.507	1	30		KHEFRM
NC1=C(C(=O)[O-])[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1c1ccc(S(N)(=O)=O)cc1	ZINC000102811918	562813364	/nfs/dbraw/zinc/81/33/64/562813364.db2.gz	JHGFXLTYSUHWQQ-GOSISDBHSA-N	-1	0	508.383	3.507	1	30		KHEFRM
CC(C)(C)OC(=O)C#CC[C@H]1CCC[C@@H]1C=CC(=O)C1=C([O-])[C@H](CCCNC(=O)OC(C)(C)C)NC1=O	ZINC000103129000	562814362	/nfs/dbraw/zinc/81/43/62/562814362.db2.gz	GTLDOQDKEMOBRM-HGAUNCBKSA-N	-1	0	516.635	3.879	1	30		KHEFRM
CC(C)(C)OC(=O)C#CC[C@H]1CCC[C@@H]1C=CC(=O)C1=C([O-])[C@@H](CCCNC(=O)OC(C)(C)C)NC1=O	ZINC000103129003	562814371	/nfs/dbraw/zinc/81/43/71/562814371.db2.gz	GTLDOQDKEMOBRM-HVNBBVEWSA-N	-1	0	516.635	3.879	1	30		KHEFRM
CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1cc(C#N)ccc1F	ZINC000103252944	562820456	/nfs/dbraw/zinc/82/04/56/562820456.db2.gz	HYVFSFDWBNYKJJ-UHFFFAOYSA-N	-1	0	518.570	3.840	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-]	ZINC000103255732	562820805	/nfs/dbraw/zinc/82/08/05/562820805.db2.gz	WCRYXCRWYAVKRY-DURAUEDFSA-N	-1	0	610.708	3.677	1	30		KHEFRM
COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1	ZINC000103264448	562821942	/nfs/dbraw/zinc/82/19/42/562821942.db2.gz	DSQJVZCCWLGHTH-UHFFFAOYSA-N	-1	0	524.562	3.711	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)CNC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000103268106	562822603	/nfs/dbraw/zinc/82/26/03/562822603.db2.gz	QEUYXVSVHSTKFE-GISBJLOCSA-N	-1	0	630.698	3.929	1	30		KHEFRM
COc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@H](c1cn(C)c2cc(C#N)ccc12)c1ccc2c(c1)OCO2	ZINC000103275724	562823213	/nfs/dbraw/zinc/82/32/13/562823213.db2.gz	VACPWIZSMORWDJ-SANMLTNESA-N	-1	0	517.563	3.733	1	30		KHEFRM
COc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@@H](c1cn(C)c2cc(C#N)ccc12)c1ccc2c(c1)OCO2	ZINC000103275726	562823201	/nfs/dbraw/zinc/82/32/01/562823201.db2.gz	VACPWIZSMORWDJ-AREMUKBSSA-N	-1	0	517.563	3.733	1	30		KHEFRM
CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)[O-])CC4)nc3)cc(/C=N/OC)c2s1	ZINC000115740578	562829032	/nfs/dbraw/zinc/82/90/32/562829032.db2.gz	QSSIULGDIOLINI-CCVNUDIWSA-N	-1	0	511.608	3.956	1	30		KHEFRM
CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(C)c(F)c3)CC2)nc1C	ZINC000139537678	562832572	/nfs/dbraw/zinc/83/25/72/562832572.db2.gz	TVGWXIMBKUOORE-UHFFFAOYSA-N	-1	0	500.596	3.555	1	30		KHEFRM
CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccccc3)CC2)nc1SC	ZINC000140482743	562833095	/nfs/dbraw/zinc/83/30/95/562833095.db2.gz	HTLSHVIBVRTDJO-UHFFFAOYSA-N	-1	0	500.646	3.521	1	30		KHEFRM
CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1C	ZINC000140919893	562833454	/nfs/dbraw/zinc/83/34/54/562833454.db2.gz	AIEZQZWTYKTYFP-UHFFFAOYSA-N	-1	0	503.024	3.761	1	30		KHEFRM
CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccccc3Cl)CC2)nc1C	ZINC000143903372	562835388	/nfs/dbraw/zinc/83/53/88/562835388.db2.gz	XSMLKZSDIOCRAB-UHFFFAOYSA-N	-1	0	503.024	3.761	1	30		KHEFRM
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3[N-]S(C)(=O)=O)cc2nc1N1CC[C@@H](C#N)C1	ZINC000147487288	562839374	/nfs/dbraw/zinc/83/93/74/562839374.db2.gz	FHPWCQUOKSJMMO-JTSKRJEESA-N	-1	0	542.065	3.780	1	30		KHEFRM
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3[N-]S(C)(=O)=O)cc2nc1N1CC[C@H](C#N)C1	ZINC000147512261	562839447	/nfs/dbraw/zinc/83/94/47/562839447.db2.gz	FHPWCQUOKSJMMO-VGSWGCGISA-N	-1	0	542.065	3.780	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)N[C@H](C(F)(F)F)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150531443	562843804	/nfs/dbraw/zinc/84/38/04/562843804.db2.gz	NTGLPLGRYULJMB-MPOJOYOMSA-N	-1	0	751.869	3.829	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150540745	562844194	/nfs/dbraw/zinc/84/41/94/562844194.db2.gz	MDTOFXVUZWSWEZ-GWVCBXLGSA-N	-1	0	736.917	3.720	1	30		KHEFRM
COC(=O)[C@]12Oc3c(Br)c(C)c(-c4c(C)c(Br)c([O-])c5c4O[C@@]4(C(=O)OC)C(=C(O)CC[C@@H]4O)C5=O)c(O)c3C([O-])=C1C(=O)CC[C@@H]2O	ZINC000150559312	562844837	/nfs/dbraw/zinc/84/48/37/562844837.db2.gz	BBTVOFIOCKNKFT-DDZKYUDDSA-N	-1	0	796.370	3.814	1	30		KHEFRM
[N-]=[N+]=Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1	ZINC000150594218	562846489	/nfs/dbraw/zinc/84/64/89/562846489.db2.gz	LPNSQUKVJBNHJO-OYFGVDPJSA-N	-1	0	659.667	3.715	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3cc(Br)cc(Br)c3)nn2)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150596704	562846728	/nfs/dbraw/zinc/84/67/28/562846728.db2.gz	USUPHDTUVVKNQH-LJPMPJJESA-N	-1	0	852.651	3.938	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600142	562847076	/nfs/dbraw/zinc/84/70/76/562847076.db2.gz	OXVSHCXSIPBEIQ-NIIONOSKSA-N	-1	0	709.866	3.706	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(Cl)c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600158	562847103	/nfs/dbraw/zinc/84/71/03/562847103.db2.gz	RXUCTRPGPAWXJJ-YNUPIZEBSA-N	-1	0	718.273	3.845	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(C)c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600562	562847135	/nfs/dbraw/zinc/84/71/35/562847135.db2.gz	OFUOSQBPEKXEGP-ARGYSTRZSA-N	-1	0	697.855	3.500	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c(Cl)cccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600570	562847178	/nfs/dbraw/zinc/84/71/78/562847178.db2.gz	MYEUWTCYBLAVNU-YNUPIZEBSA-N	-1	0	718.273	3.845	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3c(C)cccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600573	562847172	/nfs/dbraw/zinc/84/71/72/562847172.db2.gz	DGOYZSIDRPYXHC-ARGYSTRZSA-N	-1	0	697.855	3.500	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(Cl)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600593	562847155	/nfs/dbraw/zinc/84/71/55/562847155.db2.gz	MDIXUIDOPRNPGB-ODGZPJQYSA-N	-1	0	718.273	3.845	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600596	562847158	/nfs/dbraw/zinc/84/71/58/562847158.db2.gz	MYKNUIUFFBHKMY-VGDKUUMWSA-N	-1	0	697.855	3.500	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OCC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600619	562847161	/nfs/dbraw/zinc/84/71/61/562847161.db2.gz	BUKNZYIGNPDXIN-YDPRCCELSA-N	-1	0	727.881	3.591	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(C)cc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600623	562847154	/nfs/dbraw/zinc/84/71/54/562847154.db2.gz	MZZYZLOKJPNJAW-VGDKUUMWSA-N	-1	0	697.855	3.500	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cccc(C)c32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600630	562847160	/nfs/dbraw/zinc/84/71/60/562847160.db2.gz	NQIGWIYTKOOFEY-OWIGRVMOSA-N	-1	0	697.855	3.500	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600909	562847193	/nfs/dbraw/zinc/84/71/93/562847193.db2.gz	HLTPELNKDNWDAY-VXNISVCSSA-N	-1	0	747.871	3.699	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cccc3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-]	ZINC000150603895	562847519	/nfs/dbraw/zinc/84/75/19/562847519.db2.gz	JSWANLGCVYTZBX-ZMYNHIDBSA-N	-1	0	689.810	3.729	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]2CCCS(=O)(=O)N21)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150605803	562847781	/nfs/dbraw/zinc/84/77/81/562847781.db2.gz	TZZSGSQZJHZTQF-OVLUYKJQSA-N	-1	0	743.930	3.782	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3ccccc3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000150610388	562848339	/nfs/dbraw/zinc/84/83/39/562848339.db2.gz	HBAFZEZCDXNRFF-VHJMIEKWSA-N	-1	0	707.729	3.989	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3ccc(O)cc3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000150610403	562848347	/nfs/dbraw/zinc/84/83/47/562848347.db2.gz	KUOUQTGAMZCRLB-KUSUHHRESA-N	-1	0	723.728	3.694	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](Nc1cccnc1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)[N-]S(=O)(=O)N1CCCC1	ZINC000169129208	562851639	/nfs/dbraw/zinc/85/16/39/562851639.db2.gz	GMOODZUELOGLNT-MHUHKFKFSA-N	-1	0	754.011	3.754	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1cccnc1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)[N-]S(=O)(=O)N1CCCC1	ZINC000169129291	562851647	/nfs/dbraw/zinc/85/16/47/562851647.db2.gz	GMOODZUELOGLNT-JQIJRBCCSA-N	-1	0	754.011	3.754	1	30		KHEFRM
CCC[C@H](CC(=O)[O-])C1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](C[C@@H](O)C(C)(C)O)C(C)(C)[C@@](C(=O)[C@@H](C)CC)(C1=O)C3=O	ZINC000169291767	562851947	/nfs/dbraw/zinc/85/19/47/562851947.db2.gz	YSPKJELXBZCMBB-KXYKOHESSA-N	-1	0	578.743	3.999	1	30		KHEFRM
CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@@H]65)c(C(=O)[O-])c4)cc3)=N[C@@H]2N(CCC)C1=O	ZINC000169298265	562852653	/nfs/dbraw/zinc/85/26/53/562852653.db2.gz	FTVIMBKQMLFHHU-ADJKWVAHSA-N	-1	0	821.913	3.864	1	30		KHEFRM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC[C@@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000169303175	562853167	/nfs/dbraw/zinc/85/31/67/562853167.db2.gz	BRPCXPCQFDLQMG-YXTMZCGESA-N	-1	0	717.607	3.890	1	30		KHEFRM
CC1(C(=O)[O-])CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1	ZINC000169310253	562854779	/nfs/dbraw/zinc/85/47/79/562854779.db2.gz	MZFDIDUAQNNHHY-HXUWFJFHSA-N	-1	0	544.578	3.633	1	30		KHEFRM
N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(Oc4ccc(CC(=O)[O-])cc4)CC3)nc(C(F)(F)F)n2)cc1	ZINC000169310258	562854738	/nfs/dbraw/zinc/85/47/38/562854738.db2.gz	SEJKRPRNVCOMDV-VWLOTQADSA-N	-1	0	608.621	3.980	1	30		KHEFRM
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H](C(=O)C1=C(N)[C@](C)(O)[C@]3(O)O[C@]4(C)C(=O)C(C)=C([O-])C(=C(O)C=CC=CC)[C@@H]4[C@]3(C)C1=O)[C@H]2/C=C/C	ZINC000169312514	562855336	/nfs/dbraw/zinc/85/53/36/562855336.db2.gz	WWXHLJLJRIIWQN-NSANNSTHSA-N	-1	0	759.849	3.853	1	30		KHEFRM
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H](C(=O)C1=C(N)[C@](C)(O)[C@]3(O)O[C@]4(C)C(=O)C(C)=C([O-])C(=C(O)C=CC=CC)[C@@H]4[C@]3(C)C1=O)[C@H]2/C=C/C	ZINC000169312518	562855332	/nfs/dbraw/zinc/85/53/32/562855332.db2.gz	WWXHLJLJRIIWQN-YDZGOWINSA-N	-1	0	759.849	3.853	1	30		KHEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132	ZINC000169316685	562855824	/nfs/dbraw/zinc/85/58/24/562855824.db2.gz	RCAJZZHXBIKARG-VKXSZFOESA-N	-1	0	746.803	3.502	1	30		KHEFRM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(NC3CCCCC3)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347194	562861947	/nfs/dbraw/zinc/86/19/47/562861947.db2.gz	OADXSFDBYMKKOM-OEQORHPLSA-N	-1	0	806.906	3.893	1	30		KHEFRM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(NCc3ccccc3)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347211	562861945	/nfs/dbraw/zinc/86/19/45/562861945.db2.gz	GSKBBVQYOYUEJG-HSPLERAASA-N	-1	0	814.885	3.761	1	30		KHEFRM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(NCc3ccsc3)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347908	562862099	/nfs/dbraw/zinc/86/20/99/562862099.db2.gz	GPGOZMACUGTIEP-GEYVBVRCSA-N	-1	0	820.914	3.822	1	30		KHEFRM
CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F	ZINC000169348403	562862205	/nfs/dbraw/zinc/86/22/05/562862205.db2.gz	NMNRBHBBEHCKPN-UHFFFAOYSA-N	-1	0	504.559	3.736	1	30		KHEFRM
C[C@H](CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C([O-])N(C)[C@@H](C)C1=O	ZINC000169364480	562864391	/nfs/dbraw/zinc/86/43/91/562864391.db2.gz	SESJSJKBVQSHHU-LUGUVARPSA-N	-1	0	585.779	3.532	1	30		KHEFRM
C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)OCOC(=O)C(C)(C)C)[C@@H](C(=O)OC)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000169368288	562864611	/nfs/dbraw/zinc/86/46/11/562864611.db2.gz	PKAXBZDCPXVUJM-FGCJJVAUSA-N	-1	0	818.910	3.977	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2ccc(C(C)C)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694110	562865190	/nfs/dbraw/zinc/86/51/90/562865190.db2.gz	DGCGFKHIFZBLIM-GLQCTOPLSA-N	-1	0	671.861	3.538	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694111	562865187	/nfs/dbraw/zinc/86/51/87/562865187.db2.gz	HZAMLCSUPTUDSZ-URRRDXSKSA-N	-1	0	679.840	3.567	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2ccc(-c3ccc(C#N)cc3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694122	562865213	/nfs/dbraw/zinc/86/52/13/562865213.db2.gz	AXRBFQJFYGHMKZ-MKFFNXPSSA-N	-1	0	730.888	3.953	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(-c3ccccc3)nc(SC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694129	562865218	/nfs/dbraw/zinc/86/52/18/562865218.db2.gz	NKVBAXIFPJSFAQ-AQAOQVRPSA-N	-1	0	753.948	3.593	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169694131	562865225	/nfs/dbraw/zinc/86/52/25/562865225.db2.gz	REEDHMGIOHQQIA-OXDOMYBJSA-N	-1	0	693.867	3.937	1	30		KHEFRM
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1[N-]S(=O)(=O)c1ccccc1C(F)(F)F	ZINC000169697484	562866486	/nfs/dbraw/zinc/86/64/86/562866486.db2.gz	NVSUKEPZAQDMQI-UHFFFAOYSA-N	-1	0	517.533	3.544	1	30		KHEFRM
Cc1ncc(C#Cc2c(C)ncnc2N(C)C2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC000169697487	562866470	/nfs/dbraw/zinc/86/64/70/562866470.db2.gz	QIFVLNYSNFQHND-UHFFFAOYSA-N	-1	0	513.570	3.582	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000169699188	562867520	/nfs/dbraw/zinc/86/75/20/562867520.db2.gz	ZKELQISUOPVZIB-RFVHVCJXSA-N	-1	0	811.059	3.976	1	30		KHEFRM
N#Cc1cnc(C(=O)Oc2ccc(C3CCN(C(=O)CCN4CCOCC4)CC3)cc2C2=CCCCC2)[n-]1	ZINC000169701491	562868042	/nfs/dbraw/zinc/86/80/42/562868042.db2.gz	XVNSGZNKFBKEAK-UHFFFAOYSA-N	-1	0	517.630	3.886	1	30		KHEFRM
CCC[C@@H](NC(=O)N1CC(=NOCC)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1	ZINC000169707561	562870057	/nfs/dbraw/zinc/87/00/57/562870057.db2.gz	NLPPDIKILHVDEQ-XMSQKQJNSA-N	-1	0	560.051	3.821	1	30		KHEFRM
CCC[C@@H](NC(=O)N1CC(=NOCC)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1	ZINC000169707562	562870058	/nfs/dbraw/zinc/87/00/58/562870058.db2.gz	NLPPDIKILHVDEQ-PGRDOPGGSA-N	-1	0	560.051	3.821	1	30		KHEFRM
CCC[C@@H](NC(=O)N1C/C(=N/OC)N(C)C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1	ZINC000169707583	562870086	/nfs/dbraw/zinc/87/00/86/562870086.db2.gz	IPUGCSWYOLAVOE-WBHXCZFUSA-N	-1	0	560.051	3.773	1	30		KHEFRM
CCC[C@@H](NC(=O)N1C/C(=N/OC)N(C)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1	ZINC000169707584	562870083	/nfs/dbraw/zinc/87/00/83/562870083.db2.gz	IPUGCSWYOLAVOE-UDHDWYQBSA-N	-1	0	560.051	3.773	1	30		KHEFRM
COc1ccc(Cl)cc1C[C@@H]1CN=C(NOc2ccccn2)CN(C(=O)N[C@H](C)c2ccc(CC(=O)[O-])cc2)C1=O	ZINC000169707591	562870124	/nfs/dbraw/zinc/87/01/24/562870124.db2.gz	IQVXOIZPBCFWIH-XMSQKQJNSA-N	-1	0	580.041	3.825	1	30		KHEFRM
COc1ccc(Cl)cc1C[C@H]1CN=C(NOc2ccccn2)CN(C(=O)N[C@H](C)c2ccc(CC(=O)[O-])cc2)C1=O	ZINC000169707592	562870084	/nfs/dbraw/zinc/87/00/84/562870084.db2.gz	IQVXOIZPBCFWIH-GCJKJVERSA-N	-1	0	580.041	3.825	1	30		KHEFRM
COc1ccc(Cl)cc1C[C@@H]1CN=C(NOc2cc(F)cc(F)c2)CN(C(=O)NCc2ccc(C(=O)[O-])c(N)c2)C1=O	ZINC000169707599	562870126	/nfs/dbraw/zinc/87/01/26/562870126.db2.gz	HKBSZXIBATXCQO-QGZVFWFLSA-N	-1	0	601.994	3.800	1	30		KHEFRM
COc1ccc(Cl)cc1C[C@H]1CN=C(NOc2cc(F)cc(F)c2)CN(C(=O)NCc2ccc(C(=O)[O-])c(N)c2)C1=O	ZINC000169707601	562870132	/nfs/dbraw/zinc/87/01/32/562870132.db2.gz	HKBSZXIBATXCQO-KRWDZBQOSA-N	-1	0	601.994	3.800	1	30		KHEFRM
CCC[C@@H](NC(=O)N1CC(=NOCC)NC[C@@H](Cc2cc(Cl)ccc2F)C1=O)c1ccc(C(=O)[O-])c(N)c1	ZINC000169707622	562870166	/nfs/dbraw/zinc/87/01/66/562870166.db2.gz	FSPYZEQTABRBRD-VGOFRKELSA-N	-1	0	548.015	3.951	1	30		KHEFRM
CCC[C@@H](NC(=O)N1CC(=NOCC)NC[C@H](Cc2cc(Cl)ccc2F)C1=O)c1ccc(C(=O)[O-])c(N)c1	ZINC000169707623	562870143	/nfs/dbraw/zinc/87/01/43/562870143.db2.gz	FSPYZEQTABRBRD-HTAPYJJXSA-N	-1	0	548.015	3.951	1	30		KHEFRM
CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)[C@H](O)C(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1	ZINC000213413561	562877184	/nfs/dbraw/zinc/87/71/84/562877184.db2.gz	NXKGLSOWQLOKML-RZDMPUFOSA-N	-1	0	545.680	3.929	1	30		KHEFRM
C[C@H](O)C#Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1	ZINC000213580243	562877234	/nfs/dbraw/zinc/87/72/34/562877234.db2.gz	BXXBQXYOMZHUMV-ZDUSSCGKSA-N	-1	0	545.461	3.603	1	30		KHEFRM
CC(F)(F)CCC1(O)CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc4nccnc43)cc2C#N)CC1	ZINC000220464023	562878543	/nfs/dbraw/zinc/87/85/43/562878543.db2.gz	LCLXYXZPIPLERX-UHFFFAOYSA-N	-1	0	529.569	3.705	1	30		KHEFRM
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@H](CCO)C(=O)[O-])O1	ZINC000253683911	562882842	/nfs/dbraw/zinc/88/28/42/562882842.db2.gz	IQBBFWUMZXRAND-AJMNZRGXSA-N	-1	0	544.657	3.946	1	30		KHEFRM
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@H](CCO)C(=O)[O-])O1	ZINC000253683917	562882841	/nfs/dbraw/zinc/88/28/41/562882841.db2.gz	IQBBFWUMZXRAND-CELQMKJTSA-N	-1	0	544.657	3.946	1	30		KHEFRM
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)[O-])[C@@]12C	ZINC000255228476	571855963	/nfs/dbraw/zinc/85/59/63/571855963.db2.gz	LTJSBYAKDOGXLX-FHTADTDCSA-N	-1	0	514.615	3.884	1	30	endogenous,in-man	KHEFRM
[O-]c1c(Br)cc(CN=Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1Br	ZINC000299826942	562884007	/nfs/dbraw/zinc/88/40/07/562884007.db2.gz	MZFGRMKBDACJRY-ZVBGSRNCSA-N	-1	0	529.258	3.779	1	30		KHEFRM
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C([O-])(C(F)(F)F)C(F)(F)F)cc3-c3cccc(F)c3)CC2)cn1	ZINC000299830514	562885293	/nfs/dbraw/zinc/88/52/93/562885293.db2.gz	WIKMNRFTFYWDSY-UHFFFAOYSA-N	-1	0	579.498	3.688	1	30		KHEFRM
Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C([O-])(C(F)(F)F)C(F)(F)F)cc3-c3ccc(F)cc3)CC2)cn1	ZINC000299835858	562886960	/nfs/dbraw/zinc/88/69/60/562886960.db2.gz	YTKYNGHWYRRABN-UHFFFAOYSA-N	-1	0	579.498	3.688	1	30		KHEFRM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299844172	562889185	/nfs/dbraw/zinc/88/91/85/562889185.db2.gz	HWEBHJHXHLVOBR-HSQODCKESA-N	-1	0	723.772	3.811	1	30		KHEFRM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299844173	562889147	/nfs/dbraw/zinc/88/91/47/562889147.db2.gz	HWEBHJHXHLVOBR-NHFVRERNSA-N	-1	0	723.772	3.811	1	30		KHEFRM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299844174	562889141	/nfs/dbraw/zinc/88/91/41/562889141.db2.gz	HWEBHJHXHLVOBR-PINLWESSSA-N	-1	0	723.772	3.811	1	30		KHEFRM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299844175	562889159	/nfs/dbraw/zinc/88/91/59/562889159.db2.gz	HWEBHJHXHLVOBR-YXMPQCAISA-N	-1	0	723.772	3.811	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3ccccc3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847382	562889908	/nfs/dbraw/zinc/88/99/08/562889908.db2.gz	HBAFZEZCDXNRFF-HLLXSHEMSA-N	-1	0	707.729	3.989	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3ccccc3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847385	562889899	/nfs/dbraw/zinc/88/98/99/562889899.db2.gz	HBAFZEZCDXNRFF-RTJIUUQBSA-N	-1	0	707.729	3.989	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3ccccc3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847386	562889904	/nfs/dbraw/zinc/88/99/04/562889904.db2.gz	HBAFZEZCDXNRFF-VLDKHRFCSA-N	-1	0	707.729	3.989	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](Cc3ccc(O)cc3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847482	562889924	/nfs/dbraw/zinc/88/99/24/562889924.db2.gz	KUOUQTGAMZCRLB-KFUWGREJSA-N	-1	0	723.728	3.694	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3ccc(O)cc3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847485	562889936	/nfs/dbraw/zinc/88/99/36/562889936.db2.gz	KUOUQTGAMZCRLB-KSGUWJQGSA-N	-1	0	723.728	3.694	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](Cc3ccc(O)cc3)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847488	562889939	/nfs/dbraw/zinc/88/99/39/562889939.db2.gz	KUOUQTGAMZCRLB-NCZMEQQISA-N	-1	0	723.728	3.694	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](CC(C)C)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847788	562890072	/nfs/dbraw/zinc/89/00/72/562890072.db2.gz	QXKOCPNVIAVKSR-DAHSVMKOSA-N	-1	0	673.712	3.792	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](CC(C)C)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847790	562890063	/nfs/dbraw/zinc/89/00/63/562890063.db2.gz	QXKOCPNVIAVKSR-GJDFBGQCSA-N	-1	0	673.712	3.792	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=CN[C@@H](CC(C)C)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847791	562890074	/nfs/dbraw/zinc/89/00/74/562890074.db2.gz	QXKOCPNVIAVKSR-LIMXCKTHSA-N	-1	0	673.712	3.792	1	30		KHEFRM
COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](CC(C)C)C(=O)[O-])OC(C)=O)ccc2c1	ZINC000299847793	562890069	/nfs/dbraw/zinc/89/00/69/562890069.db2.gz	QXKOCPNVIAVKSR-SXOONXHOSA-N	-1	0	673.712	3.792	1	30		KHEFRM
COc1cc(-c2nc(SCc3ccc(F)cc3)nc(NNC(N)=S)c2C#N)cc(OC)c1OC	ZINC000299863923	562893953	/nfs/dbraw/zinc/89/39/53/562893953.db2.gz	QHMXVVUJANHNJP-UHFFFAOYSA-N	-1	0	500.581	3.633	1	30		KHEFRM
N[S+](=O)(C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	ZINC000377833754	562896207	/nfs/dbraw/zinc/89/62/07/562896207.db2.gz	ZQDSSAWVAWKEGU-BPUVTEHRSA-O	-1	0	652.837	3.626	1	30		KHEFRM
N[S+](=O)(C[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1	ZINC000377836287	562896220	/nfs/dbraw/zinc/89/62/20/562896220.db2.gz	OWFQRTQDWQTTME-CUPIEXAXSA-O	-1	0	628.815	3.777	1	30		KHEFRM
CCn1c(C)cc(N=C2C=CC(=NC([O-])=c3ccc(=C(O)Nc4ccc(Nc5cc(C)n(CC)c(=N)n5)cc4)cc3)C=C2)nc1=N	ZINC000377848842	562896405	/nfs/dbraw/zinc/89/64/05/562896405.db2.gz	JJIHXJWYZMJUDP-UHFFFAOYSA-O	-1	0	617.738	3.727	1	30		KHEFRM
CN[S+](=O)(C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O	ZINC000472490883	562896577	/nfs/dbraw/zinc/89/65/77/562896577.db2.gz	MJRQXTCEXHNIQC-CGHHIKBCSA-O	-1	0	666.864	3.887	1	30		KHEFRM
N[S+](=O)(C[C@H](Cc1ccccc1)C(=O)N[C@H](CO)c1ccccc1)C[C@H](Cc1ccccc1)C(=O)N[C@H](CO)c1ccccc1	ZINC000472490905	562896582	/nfs/dbraw/zinc/89/65/82/562896582.db2.gz	OWFQRTQDWQTTME-PSWJWLENSA-O	-1	0	628.815	3.777	1	30		KHEFRM
CC(=O)O[C@H]1C(=O)C2=C([C@@H](O)C[C@H]3[C@](C)(CO)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])[C@@]12C	ZINC000473088041	562897271	/nfs/dbraw/zinc/89/72/71/562897271.db2.gz	HOPDNBIFYDWRMF-YULVEHMRSA-N	-1	0	572.695	3.595	1	30		KHEFRM
CC(=O)O[C@H]1C(=O)C2=C(C(=O)C[C@H]3[C@](C)(CO)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])[C@@]12C	ZINC000473088661	562897333	/nfs/dbraw/zinc/89/73/33/562897333.db2.gz	JBNSWBQCNNDILB-QFNXXQKWSA-N	-1	0	570.679	3.803	1	30		KHEFRM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O)C(=O)[O-]	ZINC000473089353	562897375	/nfs/dbraw/zinc/89/73/75/562897375.db2.gz	KZSJJLYAVJDVEZ-BHEBFUJYSA-N	-1	0	516.675	3.845	1	30		KHEFRM
O=C(CCCCCC(=O)NCc1cc(C(=O)NCc2ccccc2)c2cc(Br)ccc2n1)NO	ZINC000473096128	562897882	/nfs/dbraw/zinc/89/78/82/562897882.db2.gz	YVQOYHIBVPIHCE-UHFFFAOYSA-N	-1	0	527.419	3.999	1	30		KHEFRM
COc1cccc2c1/C(=N/C[C@@]1(c3ccccc3)CC[C@@H](OC(=O)[N-]S(=O)(=O)c3ccccc3)CC1)NS2(=O)=O	ZINC000473117093	562899177	/nfs/dbraw/zinc/89/91/77/562899177.db2.gz	XTFJGFFCGLLGRT-BFZJZIARSA-N	-1	0	583.688	3.729	1	30		KHEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@H](OC(=O)[C@@H](C)CC)[C@H]3O[C@]132	ZINC000473127012	562899786	/nfs/dbraw/zinc/89/97/86/562899786.db2.gz	ACJBWXHPMXQERX-CCAMQDGBSA-N	-1	0	832.893	3.680	1	30		KHEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](C)CC)[C@H]3O[C@]132	ZINC000473127015	562899802	/nfs/dbraw/zinc/89/98/02/562899802.db2.gz	ACJBWXHPMXQERX-GINUZLMMSA-N	-1	0	832.893	3.680	1	30		KHEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@H](OC(=O)[C@H](C)CC)[C@H]3O[C@]132	ZINC000473127024	562899790	/nfs/dbraw/zinc/89/97/90/562899790.db2.gz	ACJBWXHPMXQERX-HERZUJKESA-N	-1	0	832.893	3.680	1	30		KHEFRM
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(C)=O)[C@@H](C(=O)[O-])[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@@H](C)CC)[C@H]3O[C@]132	ZINC000473127030	562899813	/nfs/dbraw/zinc/89/98/13/562899813.db2.gz	ACJBWXHPMXQERX-RTDIRMPLSA-N	-1	0	832.893	3.680	1	30		KHEFRM
CC1=CC(=O)C(C(C)(C)CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)=C(C)C1=O	ZINC000473129141	562900010	/nfs/dbraw/zinc/90/00/10/562900010.db2.gz	GGZNABINTACXIH-UHFFFAOYSA-N	-1	0	549.599	3.653	1	30		KHEFRM
CCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])c1	ZINC000473135274	562900671	/nfs/dbraw/zinc/90/06/71/562900671.db2.gz	GXPNRLWGDNXGRW-VWNXMTODSA-N	-1	0	561.609	3.978	1	30		KHEFRM
CC(C)(O)C#Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1	ZINC000473136416	562901044	/nfs/dbraw/zinc/90/10/44/562901044.db2.gz	RCCQDYKCTOZGFC-UHFFFAOYSA-N	-1	0	559.488	3.824	1	30		KHEFRM
CCCCCCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])cc1	ZINC000473136485	562901072	/nfs/dbraw/zinc/90/10/72/562901072.db2.gz	RWKMEQNTOWIGOI-VWNXMTODSA-N	-1	0	561.609	3.978	1	30		KHEFRM
CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000473136696	562901074	/nfs/dbraw/zinc/90/10/74/562901074.db2.gz	UGPFSBZYXQNTFH-PKTZIBPZSA-N	-1	0	561.609	3.978	1	30		KHEFRM
N#Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1	ZINC000473136914	562901121	/nfs/dbraw/zinc/90/11/21/562901121.db2.gz	VBDHWHUISVHCNK-UHFFFAOYSA-N	-1	0	502.396	3.573	1	30		KHEFRM
CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)CO[P@](=O)([O-])O[C@@H](C)[C@H]([NH3+])C(=O)[O-])c1	ZINC000473137683	562901226	/nfs/dbraw/zinc/90/12/26/562901226.db2.gz	ZKEGUZOMPQPJEE-SYVJQLTCSA-N	-1	0	574.652	3.940	1	30		KHEFRM
CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2CC3)CC1	ZINC000474609767	562905644	/nfs/dbraw/zinc/90/56/44/562905644.db2.gz	UVDWAKWDRNTTML-UHFFFAOYSA-N	-1	0	545.727	3.853	1	30		KHEFRM
N#Cc1ccc(CSc2nc(Cn3nnc4ccccc43)c(I)c(=O)[n-]2)cc1	ZINC000653692687	562906818	/nfs/dbraw/zinc/90/68/18/562906818.db2.gz	BJNNSQLZNZDIMA-UHFFFAOYSA-N	-1	0	500.325	3.744	1	30		KHEFRM
CN1C(C(=O)C=Cc2cn(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nn2)=C([O-])c2ccccc2S1(=O)=O	ZINC000653699583	562907269	/nfs/dbraw/zinc/90/72/69/562907269.db2.gz	CGRDOSBZHOJUAI-VQHVLOKHSA-N	-1	0	567.933	3.732	1	30		KHEFRM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	ZINC000653739185	562910015	/nfs/dbraw/zinc/91/00/15/562910015.db2.gz	TWODMDKSMLAZMH-OWIGRVMOSA-N	-1	0	697.855	3.582	1	30		KHEFRM
CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(C(=O)CC(=O)C(=O)[O-])cc2)c1C(C)C	ZINC000653761927	562911408	/nfs/dbraw/zinc/91/14/08/562911408.db2.gz	XAGXOWPVBMHGEN-HMAPJEAMSA-N	-1	0	520.538	3.977	1	30		KHEFRM
CC(=NNc1ccc(C(N)=O)cc1)c1cc2c(C)cc(=O)oc2c(C(C)=NNc2ccc(C(N)=O)cc2)c1[O-]	ZINC000653809980	562913778	/nfs/dbraw/zinc/91/37/78/562913778.db2.gz	HTZKCUQYMJMSIC-IHXWQEJPSA-N	-1	0	526.553	3.677	1	30		KHEFRM
N#Cc1c(=O)[n-]c(NNc2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)nc1-c1ccc(Cl)cc1	ZINC000653836222	562914711	/nfs/dbraw/zinc/91/47/11/562914711.db2.gz	LMGMXCLHNHQWFQ-UHFFFAOYSA-N	-1	0	514.980	3.661	1	30		KHEFRM
CN(C)c1ccc(-c2nc(Sc3csc(Nc4ccc(S(N)(=O)=O)cc4)n3)[n-]c(=O)c2C#N)cc1	ZINC000653838495	562914796	/nfs/dbraw/zinc/91/47/96/562914796.db2.gz	DDVMIZILTVQMJB-UHFFFAOYSA-N	-1	0	525.641	3.786	1	30		KHEFRM
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OCc1cn(CC(=O)N[C@@H](CC(C)C)C(=O)[O-])nn1)c1ccnc2ccc(OC)cc21	ZINC000653865375	562916180	/nfs/dbraw/zinc/91/61/80/562916180.db2.gz	XFVIGNOOIJCYQF-MMEBQRNWSA-N	-1	0	576.698	3.605	1	30		KHEFRM
N#C[C@H](COCc1cn(CCC(=O)[O-])nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1	ZINC000653888011	562917143	/nfs/dbraw/zinc/91/71/43/562917143.db2.gz	KITWVDOAAQWOFA-IAPPQJPRSA-N	-1	0	645.514	3.749	1	30		KHEFRM