smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000044904586	523061845	/nfs/dbraw/zinc/06/18/45/523061845.db2.gz	YXEOYMFSUIPPTB-MRXNPFEDSA-N	0	2	451.957	4.393	40	0		JIABLN
NC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl	ZINC000033649604	569629521	/nfs/dbraw/zinc/62/95/21/569629521.db2.gz	YJGBLLPGULBXLT-VZUCSPMQSA-N	0	2	468.680	4.018	40	0		JIABLN
COc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1	ZINC000033751608	569633698	/nfs/dbraw/zinc/63/36/98/569633698.db2.gz	UAFOAWRYFNZGGQ-MOSHPQCFSA-N	0	2	487.424	4.329	40	0		JIABLN
CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)C3=C(O)c3cccs3)o2)cc1	ZINC000035092955	569674675	/nfs/dbraw/zinc/67/46/75/569674675.db2.gz	KZLUMMBAIZJELT-OPYAIIAOSA-N	0	2	478.448	4.315	40	0		JIABLN
Cc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1Cl	ZINC000224154257	569934690	/nfs/dbraw/zinc/93/46/90/569934690.db2.gz	KDUHYCAEKJHXAU-UHFFFAOYSA-N	0	2	450.969	4.320	40	0		JIABLN
CCn1c(=O)sc2cc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)ccc21	ZINC000225101178	569975177	/nfs/dbraw/zinc/97/51/77/569975177.db2.gz	YBJVMVHQASKRTA-UHFFFAOYSA-N	0	2	459.574	4.198	40	0		JIABLN
Nc1c2c(=O)n(-c3ccccc3)c(O)c-2sc2nc(-c3ccccc3)cc(C(F)(F)F)c12	ZINC000261526681	570170389	/nfs/dbraw/zinc/17/03/89/570170389.db2.gz	GTTJOVAKWJOEBP-LJQANCHMSA-N	0	2	453.445	4.485	40	0		JIABLN
Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1	ZINC000328997250	570180981	/nfs/dbraw/zinc/18/09/81/570180981.db2.gz	JNCUVWFDRLABIL-UHFFFAOYSA-N	0	2	486.372	4.453	40	0		JIABLN
O=C(O[C@H]1C(=O)N(c2ccccc2C(F)(F)F)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000409289338	570193460	/nfs/dbraw/zinc/19/34/60/570193460.db2.gz	MAIXFTUBKMNHAB-BGYRXZFFSA-N	0	2	483.398	4.030	40	0		JIABLN
O=C([O-])C1(c2ccccc2)CC[NH+](CC(=O)Nc2cc(Br)ccc2Br)CC1	ZINC000408546956	570193716	/nfs/dbraw/zinc/19/37/16/570193716.db2.gz	PKNFVFDUHDDGAC-UHFFFAOYSA-N	0	2	496.199	4.269	40	0		JIABLN
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1	ZINC000016777501	522094226	/nfs/dbraw/zinc/09/42/26/522094226.db2.gz	DJLLFYJDDAFKGO-UHFFFAOYSA-N	0	2	452.536	4.059	40	0		JIABLN
CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1OC	ZINC000010131108	555635465	/nfs/dbraw/zinc/63/54/65/555635465.db2.gz	LOWVPDXYIQPWMZ-BPKVKKHESA-N	0	2	488.924	4.210	40	0		JIABLN
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000026114279	556245142	/nfs/dbraw/zinc/24/51/42/556245142.db2.gz	RVXOWEKGKAIUTR-UHFFFAOYSA-N	0	2	492.582	4.126	40	0		JIABLN
COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCCCC1	ZINC000223933034	569927699	/nfs/dbraw/zinc/92/76/99/569927699.db2.gz	HCFZINNOBZBWMY-UHFFFAOYSA-N	0	2	493.010	4.294	40	0		JIABLN
CCCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)s1	ZINC000225753510	570020245	/nfs/dbraw/zinc/02/02/45/570020245.db2.gz	OIZBVOPMPRRGHK-UHFFFAOYSA-N	0	2	478.646	4.266	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1NC(C)=O	ZINC000225798381	570022196	/nfs/dbraw/zinc/02/21/96/570022196.db2.gz	SPZUAPLOSBAKRX-UHFFFAOYSA-N	0	2	454.986	4.340	40	0		JIABLN
O=C([O-])c1cc(Cl)ccc1OCC(=O)N(CCCn1cc[nH+]c1)Cc1ccccc1Cl	ZINC000257247698	570122525	/nfs/dbraw/zinc/12/25/25/570122525.db2.gz	JABRQQMJCYRQCS-UHFFFAOYSA-N	0	2	462.333	4.386	40	0		JIABLN
COc1ccc(C[N@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1cc[nH+]c1	ZINC000257316512	570143565	/nfs/dbraw/zinc/14/35/65/570143565.db2.gz	VFXFBGYYRZZXJT-HSZRJFAPSA-N	0	2	483.620	4.238	40	0		JIABLN
O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc(I)c1	ZINC000032119018	556425989	/nfs/dbraw/zinc/42/59/89/556425989.db2.gz	BRZKQJIDRCPBEB-UHFFFAOYSA-N	0	2	467.115	4.430	40	0		JIABLN
Cc1cnc(C(=O)c2ncnc3[nH]ccc32)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1	ZINC000043204193	563168684	/nfs/dbraw/zinc/16/86/84/563168684.db2.gz	LUUMLYXKTPBTQR-UHFFFAOYSA-N	0	2	495.870	4.365	40	0		JIABLN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)s1	ZINC000054360565	569590010	/nfs/dbraw/zinc/59/00/10/569590010.db2.gz	XNLGCMPMTPIWIX-UHFFFAOYSA-N	0	2	480.999	4.189	40	0		JIABLN
O=C(COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1)Nc1ccc(F)cc1	ZINC000033536957	569627532	/nfs/dbraw/zinc/62/75/32/569627532.db2.gz	YIDMCRCAFSFAHM-BKUYFWCQSA-N	0	2	475.432	4.056	40	0		JIABLN
O=C(COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)Nc1ccccc1F	ZINC000034859223	569667800	/nfs/dbraw/zinc/66/78/00/569667800.db2.gz	XXTPSTVHAZPAKB-RGEXLXHISA-N	0	2	459.433	4.350	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCCC1	ZINC000223231822	569904303	/nfs/dbraw/zinc/90/43/03/569904303.db2.gz	HDTXPKFBPYZEMH-UHFFFAOYSA-N	0	2	474.633	4.354	40	0		JIABLN
CCCn1c2ccc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)cc2sc1=O	ZINC000225736659	570018712	/nfs/dbraw/zinc/01/87/12/570018712.db2.gz	BCDNXLOWVRQIJS-UHFFFAOYSA-N	0	2	478.646	4.418	40	0		JIABLN
Cc1cc2nc3s/c(=C\c4cc(Br)c(O)c(Br)c4O)c(=O)n3c2cc1C	ZINC000408721708	570027044	/nfs/dbraw/zinc/02/70/44/570027044.db2.gz	XHJJHCXFDGZKFX-MLPAPPSSSA-N	0	2	496.180	4.010	40	0		JIABLN
CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1	ZINC000261362927	570167737	/nfs/dbraw/zinc/16/77/37/570167737.db2.gz	NPVNOPZQCSBVJR-JOCHJYFZSA-O	0	2	467.571	4.245	40	0		JIABLN
O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1	ZINC000005942136	554496861	/nfs/dbraw/zinc/49/68/61/554496861.db2.gz	ZTOZXFXRRFLQAY-UHFFFAOYSA-N	0	2	471.585	4.412	40	0		JIABLN
OC(c1cccs1)=C1[C@@H](c2ccccc2C(F)(F)F)NC(=S)N[C@@]1(O)C(F)(F)F	ZINC000011990820	555877788	/nfs/dbraw/zinc/87/77/88/555877788.db2.gz	WCOQYTGEMKOZKA-JMSVASOKSA-N	0	2	454.417	4.036	40	0		JIABLN
COc1ccccc1NC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(OC)c(OC)cc32)C1	ZINC000049590428	560083624	/nfs/dbraw/zinc/08/36/24/560083624.db2.gz	IIFGJOFNRVCVPN-HKUYNNGSSA-N	0	2	495.576	4.093	40	0	biogenic,in-vitro	JIABLN
COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)CCc3ccccc3)CC[C@H]1CC(=O)[O-])=[NH+]CC2	ZINC000049590396	560083650	/nfs/dbraw/zinc/08/36/50/560083650.db2.gz	AYXBJJQJMNPQRT-UNMCSNQZSA-N	0	2	478.589	4.011	40	0	biogenic,in-vitro	JIABLN
O=C(Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccccc2F)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000033713377	569631435	/nfs/dbraw/zinc/63/14/35/569631435.db2.gz	RLQMYUUZFGUADH-LGMDPLHJSA-N	0	2	475.388	4.460	40	0		JIABLN
CC(=O)N1CC[NH+]([C@H]2CC[N@@H+](Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1	ZINC000257209530	570110808	/nfs/dbraw/zinc/11/08/08/570110808.db2.gz	BQTKTHAFFKVPNU-NSOVKSMOSA-N	0	2	493.692	4.053	40	0		JIABLN
COc1cc(-c2cc(=N[C@H](Cc3c[nH+]c[nH]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O	ZINC000006143453	554509164	/nfs/dbraw/zinc/50/91/64/554509164.db2.gz	HPJMLMDISRNTQE-OVKKOYPGSA-N	0	2	453.882	4.096	40	0		JIABLN
COc1cc(-c2cc(=N[C@H](Cc3c[nH]c[nH+]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O	ZINC000006143453	554509166	/nfs/dbraw/zinc/50/91/66/554509166.db2.gz	HPJMLMDISRNTQE-OVKKOYPGSA-N	0	2	453.882	4.096	40	0		JIABLN
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(OCc2ccccc2)cn1	ZINC000065734764	569676463	/nfs/dbraw/zinc/67/64/63/569676463.db2.gz	LGGXYHHMXZGCQF-QFIPXVFZSA-N	0	2	463.559	4.070	40	0	in-vitro	JIABLN
CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1	ZINC000223915148	569927147	/nfs/dbraw/zinc/92/71/47/569927147.db2.gz	NQVCPFNDYLIXDC-UHFFFAOYSA-N	0	2	472.683	4.189	40	0		JIABLN
O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)N1CCN(c2ccccc2)CC1	ZINC000409206115	570167247	/nfs/dbraw/zinc/16/72/47/570167247.db2.gz	MKACZKHUGPRYAH-PDGQHHTCSA-N	0	2	492.384	4.084	40	0		JIABLN
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Cl)c1Cl	ZINC000002427992	554203036	/nfs/dbraw/zinc/20/30/36/554203036.db2.gz	LBAICCAHSYIDPI-UHFFFAOYSA-N	0	2	494.403	4.060	40	0		JIABLN
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Br)s1	ZINC000016097092	556126616	/nfs/dbraw/zinc/12/66/16/556126616.db2.gz	PKPNSBCJTYCGAU-UHFFFAOYSA-N	0	2	473.395	4.112	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCC(C)CC1	ZINC000225260850	569986480	/nfs/dbraw/zinc/98/64/80/569986480.db2.gz	YGSLMYUMOZXRLA-UHFFFAOYSA-N	0	2	486.710	4.433	40	0		JIABLN
CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])c(OC)c1	ZINC000261363054	570167670	/nfs/dbraw/zinc/16/76/70/570167670.db2.gz	PCGQUEJXYDGJIQ-HSZRJFAPSA-O	0	2	497.597	4.254	40	0		JIABLN
CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)s1	ZINC000001895832	554001041	/nfs/dbraw/zinc/00/10/41/554001041.db2.gz	JNLTYXMCVUSCMP-UHFFFAOYSA-N	0	2	490.592	4.374	40	0		JIABLN
O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1	ZINC000008741783	554644286	/nfs/dbraw/zinc/64/42/86/554644286.db2.gz	DAEGRKBSSXRRQD-DXIQSLLYSA-N	0	2	476.476	4.431	40	0		JIABLN
CCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000013681022	555573736	/nfs/dbraw/zinc/57/37/36/555573736.db2.gz	SANBIRJTQGSDED-UHFFFAOYSA-N	0	2	457.577	4.331	40	0		JIABLN
CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O	ZINC000101983673	569808546	/nfs/dbraw/zinc/80/85/46/569808546.db2.gz	ZQVUDZRHCJMPJL-KRWDZBQOSA-N	0	2	489.557	4.146	40	0		JIABLN
CCn1c2ccc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)cc2sc1=O	ZINC000225700650	570015978	/nfs/dbraw/zinc/01/59/78/570015978.db2.gz	FFTIPDUMCDPTQE-UHFFFAOYSA-N	0	2	464.619	4.028	40	0		JIABLN
CCCn1c2ccc(S(=O)(=O)Nc3sc4c(c3C(=O)OC)CCCC4)cc2sc1=O	ZINC000225726108	570018153	/nfs/dbraw/zinc/01/81/53/570018153.db2.gz	JGKZQJWRNHPEMA-UHFFFAOYSA-N	0	2	466.606	4.001	40	0		JIABLN
O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc2c(c1)OCCO2	ZINC000409198713	570164382	/nfs/dbraw/zinc/16/43/82/570164382.db2.gz	DGAPESSVAQURQX-APSNUPSMSA-N	0	2	481.313	4.145	40	0		JIABLN
CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(=O)CS[C@@H]3c3ccccc3Cl)cc21	ZINC000008955748	554837043	/nfs/dbraw/zinc/83/70/43/554837043.db2.gz	VVVHGLBVJRPXQC-HXUWFJFHSA-N	0	2	461.902	4.113	40	0		JIABLN
CC(C)(CC(=O)[O-])CC(=O)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1	ZINC000015675936	555935382	/nfs/dbraw/zinc/93/53/82/555935382.db2.gz	QKFCOGIAAJTUQS-FQEVSTJZSA-N	0	2	459.506	4.130	40	0	biogenic,in-vitro	JIABLN
O=C(COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1)Nc1ccccc1F	ZINC000033879613	569636848	/nfs/dbraw/zinc/63/68/48/569636848.db2.gz	FIBUCUIVCCJVQQ-UYRXBGFRSA-N	0	2	475.432	4.056	40	0		JIABLN
O=C([O-])c1ccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4F)n[n+]32)cc1	ZINC000261363373	570167924	/nfs/dbraw/zinc/16/79/24/570167924.db2.gz	HBPDYBZASBNIHY-OAQYLSRUSA-O	0	2	461.498	4.239	40	0		JIABLN
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@H]3c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000261363535	570167995	/nfs/dbraw/zinc/16/79/95/570167995.db2.gz	HKKJTZXQYFLFDW-DEOSSOPVSA-O	0	2	487.561	4.173	40	0		JIABLN
CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(=O)CS[C@H]3c3ccccc3Cl)cc21	ZINC000008856635	554752846	/nfs/dbraw/zinc/75/28/46/554752846.db2.gz	VVVHGLBVJRPXQC-FQEVSTJZSA-N	0	2	461.902	4.113	40	0		JIABLN
COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(=O)c4ccccc4)c(OC)c3)C2=O)c1	ZINC000033828392	569635859	/nfs/dbraw/zinc/63/58/59/569635859.db2.gz	LZHXFYWGDYLTTK-DEDYPNTBSA-N	0	2	472.453	4.430	40	0		JIABLN
O=C(COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)Nc1ccc(F)cc1	ZINC000034689989	569645695	/nfs/dbraw/zinc/64/56/95/569645695.db2.gz	PIMLRGIKRVRWGT-STZFKDTASA-N	0	2	459.433	4.350	40	0		JIABLN
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)s2)cc1	ZINC000223343540	569908008	/nfs/dbraw/zinc/90/80/08/569908008.db2.gz	VJTRWNKINFZHPP-UHFFFAOYSA-N	0	2	492.995	4.072	40	0		JIABLN
Cc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)s2)cc1	ZINC000224119211	569933754	/nfs/dbraw/zinc/93/37/54/569933754.db2.gz	LOCFVQXFPWPJJR-UHFFFAOYSA-N	0	2	492.995	4.072	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCC1	ZINC000224347471	569941413	/nfs/dbraw/zinc/94/14/13/569941413.db2.gz	QVASSZLHVQXAGC-UHFFFAOYSA-N	0	2	474.633	4.272	40	0		JIABLN
CC(C)Sc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)s1	ZINC000225753475	570020234	/nfs/dbraw/zinc/02/02/34/570020234.db2.gz	HCCVGKQFSOZQPH-UHFFFAOYSA-N	0	2	478.646	4.264	40	0		JIABLN
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@H]3c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000261363536	570168046	/nfs/dbraw/zinc/16/80/46/570168046.db2.gz	HKKJTZXQYFLFDW-XMMPIXPASA-O	0	2	487.561	4.173	40	0		JIABLN
O=C([O-])COc1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4F)n[n+]32)cc1	ZINC000261366013	570169460	/nfs/dbraw/zinc/16/94/60/570169460.db2.gz	WXWPDPGLQOMXPL-QHCPKHFHSA-O	0	2	491.524	4.004	40	0		JIABLN
O=C([O-])CNc1nc(Nc2cc(Cl)cc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000328992452	570180806	/nfs/dbraw/zinc/18/08/06/570180806.db2.gz	IUWZAVZFFHNCLR-UHFFFAOYSA-N	0	2	473.238	4.433	40	0		JIABLN
O=C(O[C@H]1C(=O)N(c2cccc3ccccc32)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000409278665	570190488	/nfs/dbraw/zinc/19/04/88/570190488.db2.gz	DPOVMCYZAYFKLW-PSWAGMNNSA-N	0	2	465.461	4.164	40	0		JIABLN
O=C(O[C@H]1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000409296281	570195494	/nfs/dbraw/zinc/19/54/94/570195494.db2.gz	SRAUMVUNJKYADB-BGYRXZFFSA-N	0	2	484.291	4.318	40	0		JIABLN
COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1	ZINC000006088738	554503895	/nfs/dbraw/zinc/50/38/95/554503895.db2.gz	JHJYBVWCLIATGY-UHFFFAOYSA-N	0	2	469.548	4.162	40	0		JIABLN
CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1OC	ZINC000010131111	555635580	/nfs/dbraw/zinc/63/55/80/555635580.db2.gz	LOWVPDXYIQPWMZ-WFSQQTBHSA-N	0	2	488.924	4.210	40	0		JIABLN
COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC	ZINC000020492214	555791666	/nfs/dbraw/zinc/79/16/66/555791666.db2.gz	FGWDDZXTCOHJND-ZDUSSCGKSA-N	0	2	479.605	4.080	40	0		JIABLN
CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000020494463	555791775	/nfs/dbraw/zinc/79/17/75/555791775.db2.gz	XKTRAHNUVXVXRO-KRWDZBQOSA-N	0	2	451.957	4.393	40	0		JIABLN
O=S(=O)(Cc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	ZINC000030753937	556372308	/nfs/dbraw/zinc/37/23/08/556372308.db2.gz	UCNNNPDWGVPEHV-UHFFFAOYSA-N	0	2	472.375	4.131	40	0		JIABLN
O=C(COc1ccc(Br)cc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1	ZINC000032118952	556425743	/nfs/dbraw/zinc/42/57/43/556425743.db2.gz	WJAYRCRZHJVFCU-UHFFFAOYSA-N	0	2	450.141	4.354	40	0		JIABLN
CCOC(=O)c1c(NS(=O)(=O)c2ccc(I)cc2)sc2c1CCCC2	ZINC000072414574	569704069	/nfs/dbraw/zinc/70/40/69/569704069.db2.gz	KFYBNIJLRBHMKU-UHFFFAOYSA-N	0	2	491.372	4.209	40	0		JIABLN
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(S)c4ccccc34)sc2=N1	ZINC000409040849	570107461	/nfs/dbraw/zinc/10/74/61/570107461.db2.gz	YVXCCMKFCUVRLI-FCKOQQNDSA-N	0	2	486.618	4.240	40	0		JIABLN
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(S)c4ccccc34)sc2=N1	ZINC000409040847	570107476	/nfs/dbraw/zinc/10/74/76/570107476.db2.gz	YVXCCMKFCUVRLI-DLBLZJNESA-N	0	2	486.618	4.240	40	0		JIABLN
CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)[O-])cc1	ZINC000261362931	570167743	/nfs/dbraw/zinc/16/77/43/570167743.db2.gz	NPVNOPZQCSBVJR-QFIPXVFZSA-O	0	2	467.571	4.245	40	0		JIABLN
CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(C(=O)[O-])cc1	ZINC000261366176	570169354	/nfs/dbraw/zinc/16/93/54/570169354.db2.gz	XSOOHDGOZRSQMU-GOSISDBHSA-O	0	2	488.387	4.462	40	0		JIABLN
CCOc1cc(Cc2c(O)n(C)c(=O)n(C)c2=O)ccc1OCc1ccc(Cl)c(Cl)c1	ZINC000001438519	194120586	/nfs/dbraw/zinc/12/05/86/194120586.db2.gz	ACFMZJBRRXTVBS-UHFFFAOYSA-N	0	2	465.333	4.180	40	0		JIABLN
CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(-c3ccc(C)cc3)c(=O)[nH]1)CCCC2	ZINC000016777219	521417008	/nfs/dbraw/zinc/41/70/08/521417008.db2.gz	JBKTYWJJRBPSFL-UHFFFAOYSA-N	0	2	484.603	4.400	40	0		JIABLN
CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000013679426	555571057	/nfs/dbraw/zinc/57/10/57/555571057.db2.gz	NFJSPUSIWIOSPH-UHFFFAOYSA-N	0	2	457.577	4.187	40	0		JIABLN
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)o1	ZINC000033405695	569625877	/nfs/dbraw/zinc/62/58/77/569625877.db2.gz	JABNGZGVNMENFG-AWNIVKPZSA-N	0	2	472.700	4.424	40	0		JIABLN
CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(OCc2ccccc2)cn1	ZINC000065734762	569676510	/nfs/dbraw/zinc/67/65/10/569676510.db2.gz	LGGXYHHMXZGCQF-JOCHJYFZSA-N	0	2	463.559	4.070	40	0	in-vitro	JIABLN
Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O	ZINC000100069150	569752361	/nfs/dbraw/zinc/75/23/61/569752361.db2.gz	IEJWVBLOGSTQRE-CQSZACIVSA-N	0	2	456.289	4.117	40	0		JIABLN
O=C(C1CCCCC1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCCC5)C4)[nH]n3c(=O)c2C1	ZINC000100493019	569762257	/nfs/dbraw/zinc/76/22/57/569762257.db2.gz	JMNIPAVVGOEBAA-OAQYLSRUSA-N	0	2	493.652	4.186	40	0		JIABLN
COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1Br	ZINC000225545356	570004447	/nfs/dbraw/zinc/00/44/47/570004447.db2.gz	POCDPELDSQLPEA-UHFFFAOYSA-N	0	2	472.411	4.402	40	0		JIABLN
O=C([O-])COc1ccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4F)n[n+]32)cc1	ZINC000261366012	570169414	/nfs/dbraw/zinc/16/94/14/570169414.db2.gz	WXWPDPGLQOMXPL-HSZRJFAPSA-O	0	2	491.524	4.004	40	0		JIABLN
O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)[nH+]1	ZINC000328963498	570179553	/nfs/dbraw/zinc/17/95/53/570179553.db2.gz	BPDXRNWLUDOSLC-UHFFFAOYSA-N	0	2	467.245	4.009	40	0		JIABLN
O=C(O[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000409307093	570198283	/nfs/dbraw/zinc/19/82/83/570198283.db2.gz	QYOZXTPPMHVHDA-BGYRXZFFSA-N	0	2	483.398	4.030	40	0		JIABLN
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1	ZINC000000922770	553857011	/nfs/dbraw/zinc/85/70/11/553857011.db2.gz	LLVBVAOAINJMAX-UHFFFAOYSA-N	0	2	490.691	4.283	40	0		JIABLN
COc1cc(-c2cc(=N[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O	ZINC000017043334	556210168	/nfs/dbraw/zinc/21/01/68/556210168.db2.gz	HPJMLMDISRNTQE-PTXYPZRJSA-N	0	2	453.882	4.096	40	0		JIABLN
COc1cc(-c2cc(=N[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O	ZINC000017043334	556210171	/nfs/dbraw/zinc/21/01/71/556210171.db2.gz	HPJMLMDISRNTQE-PTXYPZRJSA-N	0	2	453.882	4.096	40	0		JIABLN
O=C(Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccccc2F)C1=O)c1ccc2c(c1)OCO2	ZINC000033525594	569627240	/nfs/dbraw/zinc/62/72/40/569627240.db2.gz	YAXKOOBARDVIGU-WJDWOHSUSA-N	0	2	474.400	4.280	40	0		JIABLN
CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(CCc2ccccc2)C1=O	ZINC000101983707	569808495	/nfs/dbraw/zinc/80/84/95/569808495.db2.gz	IMTVVRQIAXVVRY-QGZVFWFLSA-N	0	2	460.559	4.225	40	0		JIABLN
O=C1C(=Cc2cc(Br)c(O)c(Br)c2)NC(=S)N1C1CCCCC1	ZINC000409078840	570120972	/nfs/dbraw/zinc/12/09/72/570120972.db2.gz	JOVIWAXCBOYUHW-JYRVWZFOSA-N	0	2	460.191	4.308	40	0		JIABLN
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Br)s1	ZINC000409133362	570141109	/nfs/dbraw/zinc/14/11/09/570141109.db2.gz	SRTUFRRPUSRFNW-UHFFFAOYSA-N	0	2	491.385	4.251	40	0		JIABLN
O=C([O-])c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1	ZINC000015707255	291529346	/nfs/dbraw/zinc/52/93/46/291529346.db2.gz	MXCISPKJCZPIMV-IBGZPJMESA-N	0	2	453.861	4.250	40	0	biogenic,in-vitro	JIABLN
CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000044904584	522896134	/nfs/dbraw/zinc/89/61/34/522896134.db2.gz	YXEOYMFSUIPPTB-INIZCTEOSA-N	0	2	451.957	4.393	40	0		JIABLN
Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1	ZINC000000922710	553857055	/nfs/dbraw/zinc/85/70/55/553857055.db2.gz	NKJDSDHWYGFIPC-MHZLTWQESA-N	0	2	499.619	4.005	40	0		JIABLN
O=C(c1ccc([N-]S(=O)(=O)c2cccs2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1	ZINC000026114300	556245083	/nfs/dbraw/zinc/24/50/83/556245083.db2.gz	FLEXUVDMGGENQE-XBXARRHUSA-N	0	2	467.616	4.020	40	0		JIABLN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)nc(C)n1	ZINC000028284488	556327306	/nfs/dbraw/zinc/32/73/06/556327306.db2.gz	CCKMITGOERNKKW-UHFFFAOYSA-N	0	2	454.552	4.035	40	0		JIABLN
O=C(COc1cccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1)Nc1ccc(F)cc1	ZINC000033825301	569635704	/nfs/dbraw/zinc/63/57/04/569635704.db2.gz	RKOQEYINXZVEGO-STZFKDTASA-N	0	2	459.433	4.350	40	0		JIABLN
Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O	ZINC000102087379	569809604	/nfs/dbraw/zinc/80/96/04/569809604.db2.gz	YMGZLYJZDNKBBY-QTBWBUICSA-N	0	2	479.374	4.114	40	0		JIABLN
Cc1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1N1CCCC1=O	ZINC000224781053	569957350	/nfs/dbraw/zinc/95/73/50/569957350.db2.gz	KHPUXLHGACPHGM-UHFFFAOYSA-N	0	2	460.606	4.066	40	0		JIABLN
CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)s1	ZINC000225795390	570022045	/nfs/dbraw/zinc/02/20/45/570022045.db2.gz	PCXVBYSCIBQMCT-UHFFFAOYSA-N	0	2	485.037	4.139	40	0		JIABLN
CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1	ZINC000225808515	570022888	/nfs/dbraw/zinc/02/28/88/570022888.db2.gz	VGACXUJRBJUQQL-UHFFFAOYSA-N	0	2	485.037	4.139	40	0		JIABLN
Cc1[nH]c2ccc(NC(=O)C[N@@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccc(F)cc3)cc2[nH+]1	ZINC000257249210	570122863	/nfs/dbraw/zinc/12/28/63/570122863.db2.gz	JHHMKTDUDWSKDC-IGKIAQTJSA-N	0	2	477.584	4.385	40	0		JIABLN
COc1ccc(C[N@H+]2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1cc[nH+]c1	ZINC000257316513	570143553	/nfs/dbraw/zinc/14/35/53/570143553.db2.gz	VFXFBGYYRZZXJT-QHCPKHFHSA-N	0	2	483.620	4.238	40	0		JIABLN
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N(C)Cc2cccc(F)c2)cc1	ZINC000016101290	519731632	/nfs/dbraw/zinc/73/16/32/519731632.db2.gz	IAHSMCHXZHZAGR-UHFFFAOYSA-N	0	2	479.537	4.165	40	0		JIABLN
CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OCC	ZINC000044901120	520945643	/nfs/dbraw/zinc/94/56/43/520945643.db2.gz	HADNPWBAFWNGOK-UHFFFAOYSA-N	0	2	475.592	4.313	40	0		JIABLN
CCOC(=O)c1c(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)sc2c1CCCC2	ZINC000022520407	521413924	/nfs/dbraw/zinc/41/39/24/521413924.db2.gz	KASKPOOIBUGGSU-UHFFFAOYSA-N	0	2	462.593	4.040	40	0		JIABLN
COc1cc(-c2cc(=N[C@H](Cc3c[nH+]c[nH]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O	ZINC000017043337	556210149	/nfs/dbraw/zinc/21/01/49/556210149.db2.gz	HPJMLMDISRNTQE-LSWALSBFSA-N	0	2	453.882	4.096	40	0		JIABLN
COc1cc(-c2cc(=N[C@H](Cc3c[nH]c[nH+]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O	ZINC000017043337	556210152	/nfs/dbraw/zinc/21/01/52/556210152.db2.gz	HPJMLMDISRNTQE-LSWALSBFSA-N	0	2	453.882	4.096	40	0		JIABLN
CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)[O-])c(OC)c1	ZINC000261363055	570167741	/nfs/dbraw/zinc/16/77/41/570167741.db2.gz	PCGQUEJXYDGJIQ-QHCPKHFHSA-O	0	2	497.597	4.254	40	0		JIABLN
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4F)nc3[C@@H](C)[C@H]21	ZINC000003839996	194362729	/nfs/dbraw/zinc/36/27/29/194362729.db2.gz	NRNYUIOZCFPOCO-AKEZFOIYSA-N	0	2	482.574	4.476	40	0	biogenic,in-vitro	JIABLN
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(I)c1	ZINC000225019076	569969594	/nfs/dbraw/zinc/96/95/94/569969594.db2.gz	NVUHSNFSJHAZKW-UHFFFAOYSA-N	0	2	499.355	4.109	40	0		JIABLN
O=C([O-])CNc1nc(Nc2ccc(OC(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000328963484	570179558	/nfs/dbraw/zinc/17/95/58/570179558.db2.gz	BOWWESIXVSBMPX-UHFFFAOYSA-N	0	2	470.354	4.884	40	0		JIABLN
O=C([O-])CNc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329045964	570182912	/nfs/dbraw/zinc/18/29/12/570182912.db2.gz	TYODOOFPJNRWDX-UHFFFAOYSA-N	0	2	488.344	4.025	40	0		JIABLN
CCOc1cc(C(c2c(O)c3ccccc3[nH]c2=O)c2c(O)c3ccccc3[nH]c2=O)ccc1O	ZINC000021123091	195279700	/nfs/dbraw/zinc/27/97/00/195279700.db2.gz	LFQGLRGLMHFJQE-UHFFFAOYSA-N	0	2	470.481	4.065	40	0		JIABLN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3C(C)(C)C)cc2)no1	ZINC000000958621	553885106	/nfs/dbraw/zinc/88/51/06/553885106.db2.gz	VABZMKDWCSCXOC-UHFFFAOYSA-N	0	2	457.552	4.407	40	0		JIABLN
CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(CCc2ccccc2)C1=O	ZINC000101983703	569808560	/nfs/dbraw/zinc/80/85/60/569808560.db2.gz	IMTVVRQIAXVVRY-KRWDZBQOSA-N	0	2	460.559	4.225	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCCCC1	ZINC000222869994	569893216	/nfs/dbraw/zinc/89/32/16/569893216.db2.gz	QBDBVIGIWJJIEV-UHFFFAOYSA-N	0	2	472.683	4.187	40	0		JIABLN
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@H]3c2ccccc2OCC(=O)[O-])cc1	ZINC000261366426	570169491	/nfs/dbraw/zinc/16/94/91/570169491.db2.gz	ZSBLCINHOSUTHM-XMMPIXPASA-O	0	2	487.561	4.173	40	0		JIABLN
Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)c1	ZINC000409238554	570180887	/nfs/dbraw/zinc/18/08/87/570180887.db2.gz	LAUHADKHWBLUGL-OVCLIPMQSA-N	0	2	466.129	4.319	40	0		JIABLN
Cc1nc2cc(Nc3cc(-c4cccc(OC(F)(F)F)c4)[nH+]c(NCC(=O)[O-])n3)ccc2s1	ZINC000329004826	570181239	/nfs/dbraw/zinc/18/12/39/570181239.db2.gz	KUMXWPCYIWZXTK-UHFFFAOYSA-N	0	2	475.452	4.044	40	0		JIABLN
CCOc1ccc(C(c2c(O)c3ccccc3[nH]c2=O)c2c(O)c3ccccc3[nH]c2=O)cc1	ZINC000021123080	195279609	/nfs/dbraw/zinc/27/96/09/195279609.db2.gz	FELQRROPGVRECY-UHFFFAOYSA-N	0	2	454.482	4.360	40	0		JIABLN
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1	ZINC000000922711	553857020	/nfs/dbraw/zinc/85/70/20/553857020.db2.gz	NKJDSDHWYGFIPC-HHHXNRCGSA-N	0	2	499.619	4.005	40	0		JIABLN
O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1	ZINC000008741785	554644439	/nfs/dbraw/zinc/64/44/39/554644439.db2.gz	DAEGRKBSSXRRQD-IPJJNNNSSA-N	0	2	476.476	4.431	40	0		JIABLN
C[C@H]1Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)ccc2O1	ZINC000010298783	555676301	/nfs/dbraw/zinc/67/63/01/555676301.db2.gz	KBQRPYHWAJHAPX-XYLCRUHJSA-N	0	2	454.482	4.255	40	0		JIABLN
Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1	ZINC000015950056	556086468	/nfs/dbraw/zinc/08/64/68/556086468.db2.gz	BDQLWRABGIIGGX-UHFFFAOYSA-N	0	2	476.023	4.473	40	0		JIABLN
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000026114266	556245045	/nfs/dbraw/zinc/24/50/45/556245045.db2.gz	MXPLNCWSLYNWIL-UHFFFAOYSA-N	0	2	469.588	4.427	40	0		JIABLN
COc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)cc1	ZINC000033717014	569631737	/nfs/dbraw/zinc/63/17/37/569631737.db2.gz	DOMQOYSUKWQWSX-JCMHNJIXSA-N	0	2	471.469	4.219	40	0		JIABLN
CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)sc2c1CCCC2	ZINC000225690814	570014930	/nfs/dbraw/zinc/01/49/30/570014930.db2.gz	HDOJKAHPFHBXQU-UHFFFAOYSA-N	0	2	466.606	4.001	40	0		JIABLN
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1	ZINC000225821609	570023403	/nfs/dbraw/zinc/02/34/03/570023403.db2.gz	KKFRVQNTQLRGIT-UHFFFAOYSA-N	0	2	492.995	4.072	40	0		JIABLN
O=C([O-])c1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4F)n[n+]32)cc1	ZINC000261363371	570167871	/nfs/dbraw/zinc/16/78/71/570167871.db2.gz	HBPDYBZASBNIHY-NRFANRHFSA-O	0	2	461.498	4.239	40	0		JIABLN
Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)cc1C(F)(F)F	ZINC000329026220	570182213	/nfs/dbraw/zinc/18/22/13/570182213.db2.gz	PKTWZTRJZZSQNZ-UHFFFAOYSA-N	0	2	486.372	4.453	40	0		JIABLN
O=C([O-])[C@H](Cc1c[nH+]cn1Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000016487700	526307404	/nfs/dbraw/zinc/30/74/04/526307404.db2.gz	GFCLLNKVXZCQSU-SANMLTNESA-N	0	2	467.525	4.466	40	0		JIABLN
Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)c1	ZINC000002445730	554212626	/nfs/dbraw/zinc/21/26/26/554212626.db2.gz	DAKPSJGQYDVUDQ-UHFFFAOYSA-N	0	2	487.422	4.421	40	0		JIABLN
O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	ZINC000030852258	556378182	/nfs/dbraw/zinc/37/81/82/556378182.db2.gz	AWZKEIARCZXZRL-UHFFFAOYSA-N	0	2	472.375	4.131	40	0		JIABLN
CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	ZINC000034715446	569651598	/nfs/dbraw/zinc/65/15/98/569651598.db2.gz	LCHQOABWRDFYKS-AQTBWJFISA-N	0	2	452.463	4.167	40	0		JIABLN
COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCCCC1	ZINC000222995420	569896485	/nfs/dbraw/zinc/89/64/85/569896485.db2.gz	IGUDUETYFOSJKP-UHFFFAOYSA-N	0	2	486.619	4.339	40	0		JIABLN
COc1ccc(Br)cc1S(=O)(=O)Nc1nnc(SCc2ccccc2)s1	ZINC000224357890	569941866	/nfs/dbraw/zinc/94/18/66/569941866.db2.gz	MJPRETIWGDYDOJ-UHFFFAOYSA-N	0	2	472.411	4.402	40	0		JIABLN
COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c1	ZINC000224960343	569965317	/nfs/dbraw/zinc/96/53/17/569965317.db2.gz	NTFRPTWIXYSELW-UHFFFAOYSA-N	0	2	455.970	4.071	40	0		JIABLN
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1	ZINC000408621111	569978180	/nfs/dbraw/zinc/97/81/80/569978180.db2.gz	ODCLUPWHKAKOOX-JXMROGBWSA-N	0	2	475.614	4.267	40	0		JIABLN
CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)s1	ZINC000225610584	570009312	/nfs/dbraw/zinc/00/93/12/570009312.db2.gz	QCCZBNYAWAPFNX-UHFFFAOYSA-N	0	2	472.683	4.045	40	0		JIABLN
O=C1N/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccc(F)cc1	ZINC000409013342	570100285	/nfs/dbraw/zinc/10/02/85/570100285.db2.gz	UPDSKQAUVBZDSC-VGOFMYFVSA-N	0	2	470.092	4.149	40	0		JIABLN
Nc1c2c(=O)n(-c3ccccc3)c(O)c-2sc2nc(-c3ccccc3)cc(C(F)(F)F)c12	ZINC000261526680	570170351	/nfs/dbraw/zinc/17/03/51/570170351.db2.gz	GTTJOVAKWJOEBP-IBGZPJMESA-N	0	2	453.445	4.485	40	0		JIABLN
O=C1N/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccccc1	ZINC000409229754	570177288	/nfs/dbraw/zinc/17/72/88/570177288.db2.gz	UPPTZIGNAMCWDQ-RIYZIHGNSA-N	0	2	452.102	4.010	40	0		JIABLN
Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)cc1Cl	ZINC000328987097	570180703	/nfs/dbraw/zinc/18/07/03/570180703.db2.gz	IBCDKSULRAXLME-UHFFFAOYSA-N	0	2	452.820	4.088	40	0		JIABLN
O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	ZINC000020460193	527188756	/nfs/dbraw/zinc/18/87/56/527188756.db2.gz	JHPKXSCGLOXBLL-UHFFFAOYSA-N	0	2	472.375	4.131	40	0		JIABLN
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Oc2ccccc2)cc1	ZINC000020495321	527249697	/nfs/dbraw/zinc/24/96/97/527249697.db2.gz	AOGZDCIDRRALPG-UHFFFAOYSA-N	0	2	481.555	4.476	40	0		JIABLN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC4CCCC4)cc3)cc2)s1	ZINC000054360549	569590017	/nfs/dbraw/zinc/59/00/17/569590017.db2.gz	VFVJUHYTJQOTQK-UHFFFAOYSA-N	0	2	472.592	4.475	40	0		JIABLN
COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000033710763	569631288	/nfs/dbraw/zinc/63/12/88/569631288.db2.gz	RIQCQJPOSBMUGM-JXAWBTAJSA-N	0	2	487.424	4.329	40	0		JIABLN
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OC(C)=O	ZINC000033763145	569633888	/nfs/dbraw/zinc/63/38/88/569633888.db2.gz	UJUMCZNBAFMGMJ-YBEGLDIGSA-N	0	2	473.279	4.280	40	0		JIABLN
CCOC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)sc2c1CCCC2	ZINC000224107386	569933412	/nfs/dbraw/zinc/93/34/12/569933412.db2.gz	FYIQFXCMKUHOCU-UHFFFAOYSA-N	0	2	468.622	4.285	40	0		JIABLN
COc1ccc(F)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1	ZINC000004022979	194370792	/nfs/dbraw/zinc/37/07/92/194370792.db2.gz	GPYJSDWMNPHNNT-WZONZLPQSA-N	0	2	496.626	4.224	40	0		JIABLN
CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(Cc3ccccc3)c(=O)[nH]1)CCCC2	ZINC000016777231	521417430	/nfs/dbraw/zinc/41/74/30/521417430.db2.gz	HUZXYQHCSTZCPR-UHFFFAOYSA-N	0	2	484.603	4.016	40	0		JIABLN
CC[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000027975954	522876918	/nfs/dbraw/zinc/87/69/18/522876918.db2.gz	OOTYQPCRRNJBQY-FQEVSTJZSA-N	0	2	457.577	4.229	40	0		JIABLN
COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC	ZINC000020492216	555791779	/nfs/dbraw/zinc/79/17/79/555791779.db2.gz	FGWDDZXTCOHJND-CYBMUJFWSA-N	0	2	479.605	4.080	40	0		JIABLN
CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@](O)(C(F)(F)F)C3=C(O)c3cccs3)o2)cc1	ZINC000027664424	556303573	/nfs/dbraw/zinc/30/35/73/556303573.db2.gz	KZLUMMBAIZJELT-WAOWUJCRSA-N	0	2	478.448	4.315	40	0		JIABLN
COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3cccc(F)c3)CC[C@H]1CC(=O)[O-])=[NH+]CC2	ZINC000049590427	560083629	/nfs/dbraw/zinc/08/36/29/560083629.db2.gz	ZDTMQMIXRIHTEO-WMZOPIPTSA-N	0	2	483.540	4.223	40	0	biogenic,in-vitro	JIABLN
COc1ccc(NC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CC3=[NH+]CCc4cc(OC)c(OC)cc43)C2)cc1	ZINC000049590424	560083654	/nfs/dbraw/zinc/08/36/54/560083654.db2.gz	QVLKBJGIBCYVGR-HKUYNNGSSA-N	0	2	495.576	4.093	40	0	biogenic,in-vitro	JIABLN
COc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)s2)cc1	ZINC000223600064	569917456	/nfs/dbraw/zinc/91/74/56/569917456.db2.gz	PYJTXFVNOAHHAS-UHFFFAOYSA-N	0	2	472.573	4.328	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCCCC1	ZINC000224086669	569932845	/nfs/dbraw/zinc/93/28/45/569932845.db2.gz	VLBVFDVNWSOGMF-UHFFFAOYSA-N	0	2	486.710	4.435	40	0		JIABLN
O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc2c(c1)OCO2	ZINC000409154557	570150125	/nfs/dbraw/zinc/15/01/25/570150125.db2.gz	ONWDHFKFYNEVAD-WCSRMQSCSA-N	0	2	467.286	4.103	40	0		JIABLN
CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccccc1OCC(=O)[O-]	ZINC000261363396	570167883	/nfs/dbraw/zinc/16/78/83/570167883.db2.gz	RJMFACVNEQMGKU-QFIPXVFZSA-O	0	2	467.571	4.245	40	0		JIABLN
Cc1c(Br)cccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1	ZINC000328977142	570180291	/nfs/dbraw/zinc/18/02/91/570180291.db2.gz	FRTGKYOBEFDTRW-UHFFFAOYSA-N	0	2	497.271	4.197	40	0		JIABLN
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)cc1	ZINC000409246110	570184235	/nfs/dbraw/zinc/18/42/35/570184235.db2.gz	FBVXYWBGAVNSRA-OVCLIPMQSA-N	0	2	497.754	4.492	40	0		JIABLN
O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2cccc(Cl)c2)CC1	ZINC000010055004	555607846	/nfs/dbraw/zinc/60/78/46/555607846.db2.gz	FZLQQIBQQWAMBW-UHFFFAOYSA-N	0	2	461.996	4.165	40	0		JIABLN
CCCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	ZINC000033662957	569630234	/nfs/dbraw/zinc/63/02/34/569630234.db2.gz	XBUCXQIXIHGDPA-DHDCSXOGSA-N	0	2	475.295	4.459	40	0		JIABLN
COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OC(=O)c3ccco3)c(OC)c2)C1=O	ZINC000033668454	569630431	/nfs/dbraw/zinc/63/04/31/569630431.db2.gz	OJTNSJPCDXEWKN-NTCAYCPXSA-N	0	2	462.414	4.023	40	0		JIABLN
CCOC(=O)c1c(NS(=O)(=O)c2cc(Br)ccc2OC)sc2c1CCCC2	ZINC000223084318	569898934	/nfs/dbraw/zinc/89/89/34/569898934.db2.gz	AWWFEHCGWHZRSD-UHFFFAOYSA-N	0	2	474.398	4.376	40	0		JIABLN
CC(C)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1	ZINC000223556110	569915819	/nfs/dbraw/zinc/91/58/19/569915819.db2.gz	CLNDIIMKXRUFHM-UHFFFAOYSA-N	0	2	454.624	4.401	40	0		JIABLN
COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCC(C)CC1	ZINC000223705253	569920585	/nfs/dbraw/zinc/92/05/85/569920585.db2.gz	AFMLBFIJAUNBJO-UHFFFAOYSA-N	0	2	486.619	4.195	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1NC(C)=O	ZINC000224155045	569934764	/nfs/dbraw/zinc/93/47/64/569934764.db2.gz	SVAJCKFGBGNCBO-UHFFFAOYSA-N	0	2	466.635	4.312	40	0		JIABLN
CSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(Br)c1	ZINC000261363210	570167855	/nfs/dbraw/zinc/16/78/55/570167855.db2.gz	PZESDOJKIYDRLO-HNNXBMFYSA-O	0	2	497.192	4.062	40	0		JIABLN
O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccc2)[nH+]1	ZINC000329003835	570181228	/nfs/dbraw/zinc/18/12/28/570181228.db2.gz	KOEXADSDJXXQKX-UHFFFAOYSA-N	0	2	456.346	4.265	40	0		JIABLN
Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)cc1	ZINC000409245281	570183794	/nfs/dbraw/zinc/18/37/94/570183794.db2.gz	QGZVCNXUVHESEH-OVCLIPMQSA-N	0	2	466.129	4.319	40	0		JIABLN
Cc1ccc(NC(=O)c2cc(I)cc(I)c2O)c(C)c1	ZINC000004014110	194369469	/nfs/dbraw/zinc/36/94/69/194369469.db2.gz	FDXYKVLOFZOYGU-UHFFFAOYSA-N	0	2	493.082	4.471	40	0		JIABLN
COc1ccc(F)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1	ZINC000004022978	194370807	/nfs/dbraw/zinc/37/08/07/194370807.db2.gz	GPYJSDWMNPHNNT-MBSDFSHPSA-N	0	2	496.626	4.224	40	0		JIABLN
O=C(CS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)CC(=O)c1ccccc1)c1ccccc1	ZINC000000851602	553798510	/nfs/dbraw/zinc/79/85/10/553798510.db2.gz	VJMDSSAVZSQDTH-UHFFFAOYSA-N	0	2	492.574	4.153	40	0		JIABLN
O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1	ZINC000013585820	555524229	/nfs/dbraw/zinc/52/42/29/555524229.db2.gz	FDXGXDPPNILKEL-UHFFFAOYSA-N	0	2	454.529	4.318	40	0		JIABLN
COc1ccccc1NC(=O)COc1ccccc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O	ZINC000035087144	569674587	/nfs/dbraw/zinc/67/45/87/569674587.db2.gz	SWQGREVOIQBNMX-CYVLTUHYSA-N	0	2	471.469	4.219	40	0		JIABLN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4F)cc3)C2=O)cc1	ZINC000035124436	569675117	/nfs/dbraw/zinc/67/51/17/569675117.db2.gz	WKMFOGGIHUXBLV-XSFVSMFZSA-N	0	2	489.459	4.359	40	0		JIABLN
COC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Cl	ZINC000225693384	570015225	/nfs/dbraw/zinc/01/52/25/570015225.db2.gz	QWPQDHXKSBBXCX-UHFFFAOYSA-N	0	2	455.970	4.071	40	0		JIABLN
COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1	ZINC000003079894	523170183	/nfs/dbraw/zinc/17/01/83/523170183.db2.gz	FUCWWXLJBNDNNH-UHFFFAOYSA-N	0	2	499.574	4.170	40	0		JIABLN
C[C@@H]1Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)ccc2O1	ZINC000010298778	555676314	/nfs/dbraw/zinc/67/63/14/555676314.db2.gz	KBQRPYHWAJHAPX-XMSCMFJESA-N	0	2	454.482	4.255	40	0		JIABLN
Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1	ZINC000014224041	555734722	/nfs/dbraw/zinc/73/47/22/555734722.db2.gz	UVFPJZTWLOPGHD-UHFFFAOYSA-N	0	2	487.422	4.421	40	0		JIABLN
COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCCCC1	ZINC000223256112	569905131	/nfs/dbraw/zinc/90/51/31/569905131.db2.gz	PPYDQUQLXHRQLK-UHFFFAOYSA-N	0	2	472.592	4.031	40	0		JIABLN
COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1Br	ZINC000225133503	569977080	/nfs/dbraw/zinc/97/70/80/569977080.db2.gz	VKXULZIDZHERDT-UHFFFAOYSA-N	0	2	460.762	4.430	40	0		JIABLN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)cc1	ZINC000409116708	570134330	/nfs/dbraw/zinc/13/43/30/570134330.db2.gz	KBBSXLLYLLDCCJ-UHFFFAOYSA-N	0	2	487.422	4.421	40	0		JIABLN
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1	ZINC000000922943	553857009	/nfs/dbraw/zinc/85/70/09/553857009.db2.gz	HEZQPVVDBVDVRA-UHFFFAOYSA-N	0	2	468.685	4.375	40	0		JIABLN
Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	ZINC000000922752	553857030	/nfs/dbraw/zinc/85/70/30/553857030.db2.gz	BWKIUKBXUGIBMQ-AREMUKBSSA-N	0	2	488.567	4.132	40	0		JIABLN
COC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)sc2c1CCCC2	ZINC000026115174	556245609	/nfs/dbraw/zinc/24/56/09/556245609.db2.gz	DHZJBWQYMJMRAG-UHFFFAOYSA-N	0	2	494.660	4.172	40	0		JIABLN
O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(I)cc1	ZINC000032118980	556426038	/nfs/dbraw/zinc/42/60/38/556426038.db2.gz	RXAOLYPOYVUFMJ-UHFFFAOYSA-N	0	2	467.115	4.430	40	0		JIABLN
COc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	ZINC000033719198	569631863	/nfs/dbraw/zinc/63/18/63/569631863.db2.gz	WVUBJXIVZAKRCR-KGENOOAVSA-N	0	2	489.459	4.359	40	0		JIABLN
CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O	ZINC000101983679	569808554	/nfs/dbraw/zinc/80/85/54/569808554.db2.gz	ZQVUDZRHCJMPJL-QGZVFWFLSA-N	0	2	489.557	4.146	40	0		JIABLN
CCOC(=O)c1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)sc2c1CCCC2	ZINC000225128803	569976937	/nfs/dbraw/zinc/97/69/37/569976937.db2.gz	DZGVRVTUDFAWTC-UHFFFAOYSA-N	0	2	457.957	4.044	40	0		JIABLN
COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)s2)cc1	ZINC000225304440	569989202	/nfs/dbraw/zinc/98/92/02/569989202.db2.gz	RANLQGBDEYMZOW-UHFFFAOYSA-N	0	2	478.621	4.331	40	0		JIABLN
CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])c(OCC)c1	ZINC000261362165	570167599	/nfs/dbraw/zinc/16/75/99/570167599.db2.gz	HAMDHLIIIWQEGQ-HSZRJFAPSA-O	0	2	497.597	4.254	40	0		JIABLN
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@H]3c2ccc(C(=O)[O-])cc2)cc1	ZINC000261364460	570168599	/nfs/dbraw/zinc/16/85/99/570168599.db2.gz	LQNHRMUJKJBTCS-JOCHJYFZSA-O	0	2	457.535	4.408	40	0		JIABLN
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@H]3c2ccccc2OCC(=O)[O-])cc1	ZINC000261366425	570169555	/nfs/dbraw/zinc/16/95/55/570169555.db2.gz	ZSBLCINHOSUTHM-DEOSSOPVSA-O	0	2	487.561	4.173	40	0		JIABLN
CN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000009090733	554891784	/nfs/dbraw/zinc/89/17/84/554891784.db2.gz	UYVLCEWZQURMDG-WWGRRREGSA-N	0	2	452.376	4.213	40	0		JIABLN
OC(c1cccs1)=C1[C@H](c2ccccc2C(F)(F)F)NC(=S)N[C@@]1(O)C(F)(F)F	ZINC000011990819	555877833	/nfs/dbraw/zinc/87/78/33/555877833.db2.gz	WCOQYTGEMKOZKA-XUJVJEKNSA-N	0	2	454.417	4.036	40	0		JIABLN
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccs1	ZINC000016101744	556126561	/nfs/dbraw/zinc/12/65/61/556126561.db2.gz	YZUZMNYXFJBHHP-UHFFFAOYSA-N	0	2	462.496	4.369	40	0		JIABLN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nccc4ccccc43)cc2)nc(C)n1	ZINC000019681485	556359741	/nfs/dbraw/zinc/35/97/41/556359741.db2.gz	FYDZYIGVGZCHFE-UHFFFAOYSA-N	0	2	479.587	4.173	40	0		JIABLN
COc1ccc(Br)cc1S(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2)s1	ZINC000225548002	570004768	/nfs/dbraw/zinc/00/47/68/570004768.db2.gz	JYTAZLBLVHYLDY-UHFFFAOYSA-N	0	2	460.762	4.430	40	0		JIABLN
CCCn1c2ccc(S(=O)(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)cc2sc1=O	ZINC000225726068	570018128	/nfs/dbraw/zinc/01/81/28/570018128.db2.gz	ZUYFUYXAIWNAND-UHFFFAOYSA-N	0	2	480.633	4.391	40	0		JIABLN
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1	ZINC000409160615	570151929	/nfs/dbraw/zinc/15/19/29/570151929.db2.gz	UWQILLBVKSLNHZ-NVNXTCNLSA-N	0	2	453.303	4.383	40	0		JIABLN
CSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(Br)c1	ZINC000261363212	570167902	/nfs/dbraw/zinc/16/79/02/570167902.db2.gz	PZESDOJKIYDRLO-OAHLLOKOSA-O	0	2	497.192	4.062	40	0		JIABLN
CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(C(=O)[O-])cc1	ZINC000261366177	570169362	/nfs/dbraw/zinc/16/93/62/570169362.db2.gz	XSOOHDGOZRSQMU-SFHVURJKSA-O	0	2	488.387	4.462	40	0		JIABLN
O=C([O-])CNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329033693	570182468	/nfs/dbraw/zinc/18/24/68/570182468.db2.gz	QUNGGTSYDNKCOS-UHFFFAOYSA-N	0	2	472.345	4.145	40	0		JIABLN
CN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000033682207	523720195	/nfs/dbraw/zinc/72/01/95/523720195.db2.gz	UYVLCEWZQURMDG-XEZPLFJOSA-N	0	2	452.376	4.213	40	0		JIABLN
COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)ccc1Cl	ZINC000013678556	555569697	/nfs/dbraw/zinc/56/96/97/555569697.db2.gz	PLKCKZKUPIIIFS-UHFFFAOYSA-N	0	2	450.925	4.241	40	0		JIABLN
O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1I	ZINC000032119182	556426014	/nfs/dbraw/zinc/42/60/14/556426014.db2.gz	FKYHNWCZXDHNBV-UHFFFAOYSA-N	0	2	467.115	4.430	40	0		JIABLN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(=O)c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000033776173	569634317	/nfs/dbraw/zinc/63/43/17/569634317.db2.gz	FVXLXJMOXHQBMF-UNOMPAQXSA-N	0	2	470.437	4.450	40	0		JIABLN
O=C(C1CCCCC1)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCCC5)C4)[nH]n3c(=O)c2C1	ZINC000100493021	569762151	/nfs/dbraw/zinc/76/21/51/569762151.db2.gz	JMNIPAVVGOEBAA-NRFANRHFSA-N	0	2	493.652	4.186	40	0		JIABLN
COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCCCCC1	ZINC000222687122	569888560	/nfs/dbraw/zinc/88/85/60/569888560.db2.gz	WSTRAZDMEPRAKP-UHFFFAOYSA-N	0	2	484.669	4.112	40	0		JIABLN
CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)s1	ZINC000224521923	569947076	/nfs/dbraw/zinc/94/70/76/569947076.db2.gz	AXRDOKDIKJNKRY-UHFFFAOYSA-N	0	2	486.710	4.435	40	0		JIABLN
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)s2)c1	ZINC000225247155	569985356	/nfs/dbraw/zinc/98/53/56/569985356.db2.gz	HVKPASORGUMXNI-UHFFFAOYSA-N	0	2	492.995	4.072	40	0		JIABLN
Cc1cc2c(nc3s/c(=C\c4cc(Br)c(O)c(Br)c4O)c(=O)n23)c(C)c1	ZINC000408721815	570027146	/nfs/dbraw/zinc/02/71/46/570027146.db2.gz	ZOBJLLGOKGBUGP-SDQBBNPISA-N	0	2	496.180	4.010	40	0		JIABLN
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@H]3c2ccc(C(=O)[O-])cc2)cc1	ZINC000261364461	570168526	/nfs/dbraw/zinc/16/85/26/570168526.db2.gz	LQNHRMUJKJBTCS-QFIPXVFZSA-O	0	2	457.535	4.408	40	0		JIABLN
Cc1ccc(Cl)c(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1	ZINC000329032220	570182300	/nfs/dbraw/zinc/18/23/00/570182300.db2.gz	QMYUJMJTVNSKLU-UHFFFAOYSA-N	0	2	466.847	4.396	40	0		JIABLN
Cc1c(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)cccc1C(F)(F)F	ZINC000329071622	570183999	/nfs/dbraw/zinc/18/39/99/570183999.db2.gz	ZRUAOKAHNZBJCX-UHFFFAOYSA-N	0	2	486.372	4.453	40	0		JIABLN
CC1=NN(c2nc(Nc3ccc(Br)cc3)nc(-n3ccc4ccccc43)n2)C(=O)C1	ZINC000001091071	194022092	/nfs/dbraw/zinc/02/20/92/194022092.db2.gz	NZACZOBAXDJDSO-UHFFFAOYSA-N	0	2	462.311	4.434	40	0		JIABLN
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)Cc4ccccc4)nc3[C@@H](C)[C@H]21	ZINC000003839981	194362735	/nfs/dbraw/zinc/36/27/35/194362735.db2.gz	UPWKQRJEZRHLJA-PRKTUJHUSA-N	0	2	460.621	4.339	40	0	biogenic,in-vitro	JIABLN
COc1cc(-c2cc(=N[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O	ZINC000004439339	521891488	/nfs/dbraw/zinc/89/14/88/521891488.db2.gz	HPJMLMDISRNTQE-CICSQNLLSA-N	0	2	453.882	4.096	40	0		JIABLN
COc1cc(-c2cc(=N[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O	ZINC000004439339	521891502	/nfs/dbraw/zinc/89/15/02/521891502.db2.gz	HPJMLMDISRNTQE-CICSQNLLSA-N	0	2	453.882	4.096	40	0		JIABLN
O=C(CSc1nccc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000019681482	556359376	/nfs/dbraw/zinc/35/93/76/556359376.db2.gz	XXXRCLIKJZNNNM-UHFFFAOYSA-N	0	2	456.574	4.223	40	0		JIABLN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1	ZINC000033527402	569627301	/nfs/dbraw/zinc/62/73/01/569627301.db2.gz	DXRBSJLGBBFOLQ-SFQUDFHCSA-N	0	2	462.414	4.023	40	0		JIABLN
COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	ZINC000034793750	569660788	/nfs/dbraw/zinc/66/07/88/569660788.db2.gz	XJCSIQLOGZFMTP-MOSHPQCFSA-N	0	2	489.459	4.359	40	0		JIABLN
O=C(Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1)c1cccs1	ZINC000095605239	569727968	/nfs/dbraw/zinc/72/79/68/569727968.db2.gz	NYMSTPKLCDJANI-UHFFFAOYSA-N	0	2	463.587	4.280	40	0		JIABLN
CCOC(=O)c1c(NS(=O)(=O)c2ccc(OCC)c(OCC)c2)sc2c1CCCC2	ZINC000408680217	570012109	/nfs/dbraw/zinc/01/21/09/570012109.db2.gz	PWGKACZPJQBIKX-UHFFFAOYSA-N	0	2	453.582	4.402	40	0		JIABLN
O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000000922648	553857069	/nfs/dbraw/zinc/85/70/69/553857069.db2.gz	JCXHWUGXWDFWBD-UHFFFAOYSA-N	0	2	484.643	4.319	40	0		JIABLN
CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)C3=C(O)c3cccs3)o2)cc1	ZINC000027664422	556303542	/nfs/dbraw/zinc/30/35/42/556303542.db2.gz	KZLUMMBAIZJELT-UEXGIBASSA-N	0	2	478.448	4.315	40	0		JIABLN
O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000031931664	556411091	/nfs/dbraw/zinc/41/10/91/556411091.db2.gz	FBPWDSXOJWYVQB-UHFFFAOYSA-N	0	2	456.589	4.027	40	0		JIABLN
Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O	ZINC000100069146	569752269	/nfs/dbraw/zinc/75/22/69/569752269.db2.gz	IEJWVBLOGSTQRE-AWEZNQCLSA-N	0	2	456.289	4.117	40	0		JIABLN
COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C(C)C)CCCC2	ZINC000225708391	570016495	/nfs/dbraw/zinc/01/64/95/570016495.db2.gz	QBIPKXYNZUEEOH-UHFFFAOYSA-N	0	2	466.606	4.172	40	0		JIABLN
O=C([O-])c1cccc(Cl)c1OCC(=O)N(CCCn1cc[nH+]c1)Cc1ccccc1Cl	ZINC000257325525	570146063	/nfs/dbraw/zinc/14/60/63/570146063.db2.gz	WTIGXDYRPFULKV-UHFFFAOYSA-N	0	2	462.333	4.386	40	0		JIABLN
CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C(=O)[O-])cc1	ZINC000261365120	570168854	/nfs/dbraw/zinc/16/88/54/570168854.db2.gz	QDYIRCWLADHGKC-QFIPXVFZSA-O	0	2	465.555	4.031	40	0		JIABLN
Cc1cc(Cl)cc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1	ZINC000329030754	570182324	/nfs/dbraw/zinc/18/23/24/570182324.db2.gz	QGDTZQHTYSZNRV-UHFFFAOYSA-N	0	2	466.847	4.396	40	0		JIABLN
O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000026111008	556242846	/nfs/dbraw/zinc/24/28/46/556242846.db2.gz	QMMRJMFTNKMFIU-UHFFFAOYSA-N	0	2	478.404	4.193	40	0		JIABLN
COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3ccccc3)CC[C@H]1CC(=O)[O-])=[NH+]CC2	ZINC000049590425	560083694	/nfs/dbraw/zinc/08/36/94/560083694.db2.gz	LDTFUAKVOOEAGU-HKUYNNGSSA-N	0	2	465.550	4.084	40	0	biogenic,in-vitro	JIABLN
O=C(COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(O)cc2)C1=O)Nc1ccc(F)cc1	ZINC000033562952	569627977	/nfs/dbraw/zinc/62/79/77/569627977.db2.gz	NUYGOVLLTVPCTR-MOSHPQCFSA-N	0	2	475.432	4.056	40	0		JIABLN
O=C(COc1ccccc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	ZINC000034687525	569645468	/nfs/dbraw/zinc/64/54/68/569645468.db2.gz	OGDQIQKCYLFLPW-ZHZULCJRSA-N	0	2	459.433	4.350	40	0		JIABLN
Cc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)s2)cc1	ZINC000222719836	569889503	/nfs/dbraw/zinc/88/95/03/569889503.db2.gz	OZZJWKPCSJOJNR-UHFFFAOYSA-N	0	2	492.995	4.072	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1NC(=O)C(C)C	ZINC000224818539	569959051	/nfs/dbraw/zinc/95/90/51/569959051.db2.gz	XBCBDWQSLHHNCM-UHFFFAOYSA-N	0	2	460.672	4.403	40	0		JIABLN
O=C(O[C@H]1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000409303499	570197382	/nfs/dbraw/zinc/19/73/82/570197382.db2.gz	HFDOFTYOGRRJFQ-BGYRXZFFSA-N	0	2	484.291	4.318	40	0		JIABLN
Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1	ZINC000020490691	525699813	/nfs/dbraw/zinc/69/98/13/525699813.db2.gz	YPKBBPYIWDLYQH-UHFFFAOYSA-N	0	2	496.570	4.179	40	0		JIABLN
Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	ZINC000000922751	553857042	/nfs/dbraw/zinc/85/70/42/553857042.db2.gz	BWKIUKBXUGIBMQ-SANMLTNESA-N	0	2	488.567	4.132	40	0		JIABLN
CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000020494459	555791758	/nfs/dbraw/zinc/79/17/58/555791758.db2.gz	XKTRAHNUVXVXRO-QGZVFWFLSA-N	0	2	451.957	4.393	40	0		JIABLN
CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCCC1	ZINC000225801335	570022349	/nfs/dbraw/zinc/02/23/49/570022349.db2.gz	MNTYVGMTUMUJNB-UHFFFAOYSA-N	0	2	472.683	4.045	40	0		JIABLN
CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)[O-])c(OCC)c1	ZINC000261362166	570167559	/nfs/dbraw/zinc/16/75/59/570167559.db2.gz	HAMDHLIIIWQEGQ-QHCPKHFHSA-O	0	2	497.597	4.254	40	0		JIABLN
O=C([O-])CNc1nc(Nc2ccc(Cl)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329026125	570182154	/nfs/dbraw/zinc/18/21/54/570182154.db2.gz	PJWFQIMGRCFXLL-UHFFFAOYSA-N	0	2	473.238	4.433	40	0		JIABLN
Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(C)c1Cl	ZINC000013980132	555666577	/nfs/dbraw/zinc/66/65/77/555666577.db2.gz	GKANRYUFOUITJR-UHFFFAOYSA-N	0	2	451.957	4.232	40	0		JIABLN
O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000026114216	556245166	/nfs/dbraw/zinc/24/51/66/556245166.db2.gz	NPNDYSPQAGRAPE-UHFFFAOYSA-N	0	2	481.555	4.324	40	0		JIABLN
O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)C(Cl)(Cl)Cl	ZINC000032116447	556423587	/nfs/dbraw/zinc/42/35/87/556423587.db2.gz	IOVXXLPXGIFVGI-UHFFFAOYSA-N	0	2	471.385	4.100	40	0		JIABLN
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OC(=O)c1ccco1	ZINC000033527405	569627413	/nfs/dbraw/zinc/62/74/13/569627413.db2.gz	CXDKWGREOJNEPP-QGOAFFKASA-N	0	2	476.441	4.413	40	0		JIABLN
O=C(COc1cccc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1)Nc1ccc(F)cc1	ZINC000033795386	569635395	/nfs/dbraw/zinc/63/53/95/569635395.db2.gz	RRKSVIJLGXXDMA-BKUYFWCQSA-N	0	2	475.432	4.056	40	0		JIABLN
O=C(COc1cccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1)Nc1ccccc1F	ZINC000034861469	569667795	/nfs/dbraw/zinc/66/77/95/569667795.db2.gz	DNZBECSFNGEWJF-CPNJWEJPSA-N	0	2	477.423	4.489	40	0		JIABLN
COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	ZINC000223023235	569897057	/nfs/dbraw/zinc/89/70/57/569897057.db2.gz	NKUOYHIHKJFMJB-UHFFFAOYSA-N	0	2	496.969	4.040	40	0		JIABLN
CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C(=O)[O-])cc1	ZINC000261365119	570168961	/nfs/dbraw/zinc/16/89/61/570168961.db2.gz	QDYIRCWLADHGKC-JOCHJYFZSA-O	0	2	465.555	4.031	40	0		JIABLN
Cc1ccc(Cl)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1	ZINC000328976814	570180318	/nfs/dbraw/zinc/18/03/18/570180318.db2.gz	FQIGPBRABVKSBO-UHFFFAOYSA-N	0	2	452.820	4.088	40	0		JIABLN
Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccccn2)cc1	ZINC000000922663	553857023	/nfs/dbraw/zinc/85/70/23/553857023.db2.gz	ZCBUEWXOZIMOLN-NDEPHWFRSA-N	0	2	490.567	4.226	40	0		JIABLN
Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1	ZINC000000922730	553857073	/nfs/dbraw/zinc/85/70/73/553857073.db2.gz	HLCLMBRUGKEWQY-AREMUKBSSA-N	0	2	488.567	4.132	40	0		JIABLN
COc1cccc(NC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CC3=[NH+]CCc4cc(OC)c(OC)cc43)C2)c1	ZINC000049590423	560083609	/nfs/dbraw/zinc/08/36/09/560083609.db2.gz	GJNCWASKGVLJIB-HKUYNNGSSA-N	0	2	495.576	4.093	40	0	biogenic,in-vitro	JIABLN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)c(C)c3)cc2)s1	ZINC000054360552	569590101	/nfs/dbraw/zinc/59/01/01/569590101.db2.gz	SMKGPUMIHMJRCJ-UHFFFAOYSA-N	0	2	474.608	4.351	40	0		JIABLN
COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1F	ZINC000033777909	569634423	/nfs/dbraw/zinc/63/44/23/569634423.db2.gz	HOOWOXBVNLOIOG-AQTBWJFISA-N	0	2	489.459	4.359	40	0		JIABLN
CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000035123655	569675141	/nfs/dbraw/zinc/67/51/41/569675141.db2.gz	ZIBLQZQETGNFLE-WWGRRREGSA-N	0	2	452.376	4.213	40	0		JIABLN
CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F	ZINC000035123661	569675240	/nfs/dbraw/zinc/67/52/40/569675240.db2.gz	ZIBLQZQETGNFLE-XEZPLFJOSA-N	0	2	452.376	4.213	40	0		JIABLN
COc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c2)cc1	ZINC000035403703	569691407	/nfs/dbraw/zinc/69/14/07/569691407.db2.gz	ZBUNIRMGHXDNRS-JCMHNJIXSA-N	0	2	471.469	4.219	40	0		JIABLN
O=C1N/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccccc1F	ZINC000215644741	569877346	/nfs/dbraw/zinc/87/73/46/569877346.db2.gz	YQUYUVSATOSURN-VGOFMYFVSA-N	0	2	470.092	4.149	40	0		JIABLN
CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)s1	ZINC000225237724	569984782	/nfs/dbraw/zinc/98/47/82/569984782.db2.gz	QQSAYBZXXXVJKF-UHFFFAOYSA-N	0	2	472.683	4.189	40	0		JIABLN
CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)N(CC(=O)OC)C2=S)cc1	ZINC000409062471	570115072	/nfs/dbraw/zinc/11/50/72/570115072.db2.gz	VINHIOXFGSNEBM-YVLHZVERSA-N	0	2	465.358	4.409	40	0		JIABLN
CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccccc1OCC(=O)[O-]	ZINC000261363394	570167867	/nfs/dbraw/zinc/16/78/67/570167867.db2.gz	RJMFACVNEQMGKU-JOCHJYFZSA-O	0	2	467.571	4.245	40	0		JIABLN
O=C([O-])CNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)[nH+]1	ZINC000329010176	570181499	/nfs/dbraw/zinc/18/14/99/570181499.db2.gz	LZUQREBKUOMFSR-UHFFFAOYSA-N	0	2	467.245	4.009	40	0		JIABLN