smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1cccc2ccccc21)c1[n-]nnc1[N-]S(=O)(=O)c1ccccc1	ZINC000004499986	204048489	/nfs/dbraw/zinc/04/84/89/204048489.db2.gz	PIHUQPRBDASIQU-UHFFFAOYSA-N	-2	3	393.428	3.011	50	0		GGAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(C)c(Br)c1	ZINC000004663952	204060299	/nfs/dbraw/zinc/06/02/99/204060299.db2.gz	FDXUIAQCMZQLOW-UHFFFAOYSA-N	-2	3	377.242	3.412	50	0		GGAAHL
CC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000005157345	204115830	/nfs/dbraw/zinc/11/58/30/204115830.db2.gz	TWSLCQBUOKIILH-PKOBYXMFSA-N	-2	3	395.846	3.280	50	0		GGAAHL
CC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000005164396	204116183	/nfs/dbraw/zinc/11/61/83/204116183.db2.gz	NMQDUOSWDARETR-PKOBYXMFSA-N	-2	3	395.846	3.280	50	0		GGAAHL
COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)c(CC[C@H](C)CO)c1	ZINC000084711474	205398721	/nfs/dbraw/zinc/39/87/21/205398721.db2.gz	LMOYOATYLHNKNP-NSHDSACASA-N	-2	3	386.400	3.146	50	0	biogenic	GGAAHL
COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C(F)(F)F)cc4)c=3c2=O)cc1	ZINC000096298811	206120923	/nfs/dbraw/zinc/12/09/23/206120923.db2.gz	DWCPIBPKWKHYPQ-CABCVRRESA-N	-2	3	390.321	3.212	50	0		GGAAHL
COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C(F)(F)F)cc4)c=3c2=O)cc1	ZINC000096298812	206122051	/nfs/dbraw/zinc/12/20/51/206122051.db2.gz	DWCPIBPKWKHYPQ-LSDHHAIUSA-N	-2	3	390.321	3.212	50	0		GGAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1cccs1	ZINC000000813760	564181010	/nfs/dbraw/zinc/18/10/10/564181010.db2.gz	DRLSRYSFWKCQNQ-UHFFFAOYSA-N	-2	3	394.499	3.350	50	0		GGAAHL
Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)cs2)no1	ZINC000006681793	564227225	/nfs/dbraw/zinc/22/72/25/564227225.db2.gz	NPJSBONZCGHYII-UHFFFAOYSA-N	-2	3	381.410	3.237	50	0		GGAAHL
CCOc1ccccc1-n1c([O-])c([C@@H]2NCCc3ccccc32)c(=O)[n-]c1=S	ZINC000020265981	570250591	/nfs/dbraw/zinc/25/05/91/570250591.db2.gz	JVPINVOVCODRCJ-GOSISDBHSA-N	-2	3	395.484	3.234	50	0		GGAAHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000100740963	570275967	/nfs/dbraw/zinc/27/59/67/570275967.db2.gz	YWDVPLBEQHJTIH-HKUYNNGSSA-N	-2	3	395.846	3.280	50	0		GGAAHL
CC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000100892626	570779525	/nfs/dbraw/zinc/77/95/25/570779525.db2.gz	NMQDUOSWDARETR-IEBWSBKVSA-N	-2	3	395.846	3.280	50	0		GGAAHL
COc1ccccc1[N-]S(=O)(=O)c1csc(C(=O)[N-]c2cc(C)on2)c1	ZINC000006681789	570938118	/nfs/dbraw/zinc/93/81/18/570938118.db2.gz	OHXMCUWGQYDHES-UHFFFAOYSA-N	-2	3	393.446	3.106	50	0		GGAAHL
O=C(C[C@@H](c1ccccc1)c1ccccc1Cl)NCCc1nc([O-])cc(=O)[n-]1	ZINC000095520871	571087223	/nfs/dbraw/zinc/08/72/23/571087223.db2.gz	RRUAUNDBOMDKAB-INIZCTEOSA-N	-2	3	397.862	3.010	50	0		GGAAHL
O=C(C[C@@H](c1ccccc1)c1ccc(Cl)cc1)NCCc1nc([O-])cc(=O)[n-]1	ZINC000095524645	571089784	/nfs/dbraw/zinc/08/97/84/571089784.db2.gz	AZHRCNDRNDLLBW-KRWDZBQOSA-N	-2	3	397.862	3.010	50	0		GGAAHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Oc3cccnc3)cc2)ccc1O	ZINC000253473727	206283931	/nfs/dbraw/zinc/28/39/31/206283931.db2.gz	XNXWCJQJYCNWBX-UHFFFAOYSA-N	-2	3	386.385	3.079	50	0		GGAAHL
Cn1c2ccccc2nc1-c1c(CCCC(=O)[O-])[nH]nc1-c1ccc(O)cc1[O-]	ZINC000011867618	206295486	/nfs/dbraw/zinc/29/54/86/206295486.db2.gz	OTDBTGIWSFHQIG-UHFFFAOYSA-N	-2	3	392.415	3.449	50	0		GGAAHL
O=C(Nc1ccccc1[O-])c1cccc(S(=O)(=O)[N-]c2ccccc2O)c1	ZINC000000823220	206325580	/nfs/dbraw/zinc/32/55/80/206325580.db2.gz	SHHJROXSDMQCBC-UHFFFAOYSA-N	-2	3	384.413	3.151	50	0		GGAAHL
Cc1cccc([N-]S(=O)(=O)c2cc3cccc4c3c(c2)C(=O)[N-]C4=O)c1C	ZINC000001049458	206345780	/nfs/dbraw/zinc/34/57/80/206345780.db2.gz	QSFOOFKCIHGFEP-UHFFFAOYSA-N	-2	3	380.425	3.141	50	0		GGAAHL
CCOc1ccc(-n2c([O-])c([C@H]3NCCc4ccccc43)c(=O)[n-]c2=S)cc1	ZINC000020231479	207184289	/nfs/dbraw/zinc/18/42/89/207184289.db2.gz	CRQWOXNAVLXOCD-SFHVURJKSA-N	-2	3	395.484	3.234	50	0		GGAAHL
Cc1cc(=O)c([O-])c(C(c2ccc(F)c(F)c2F)c2oc(C)cc(=O)c2[O-])o1	ZINC000095473573	208193914	/nfs/dbraw/zinc/19/39/14/208193914.db2.gz	ZTGHBJLACZKHNP-UHFFFAOYSA-N	-2	3	394.301	3.219	50	0		GGAAHL
O=C(C[C@H](c1ccccc1)c1ccccc1Cl)NCCc1nc([O-])cc(=O)[n-]1	ZINC000095520870	208220098	/nfs/dbraw/zinc/22/00/98/208220098.db2.gz	RRUAUNDBOMDKAB-MRXNPFEDSA-N	-2	3	397.862	3.010	50	0		GGAAHL
O=c1[n-]n(C2CCOCC2)c2c1[C@H](c1ccc([O-])c(Cl)c1)SCC(=O)N2	ZINC000096117886	208264928	/nfs/dbraw/zinc/26/49/28/208264928.db2.gz	OYXZDXQFBBHFNH-HNNXBMFYSA-N	-2	3	395.868	3.074	50	0		GGAAHL
Nc1nc(/C=C/c2cc(Br)ccc2[O-])nc(-c2ccccc2[O-])n1	ZINC000006343839	564223097	/nfs/dbraw/zinc/22/30/97/564223097.db2.gz	JSRXPFJOEBKRBQ-VMPITWQZSA-N	-2	3	385.221	3.465	50	0		GGAAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(C)[n-][nH]c1=O	ZINC000004540778	570383135	/nfs/dbraw/zinc/38/31/35/570383135.db2.gz	MVKCLHVAAFTEKA-UHFFFAOYSA-N	-3	3	394.387	3.299	50	0		GGAAHL
O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc3cccc1c32	ZINC000002841794	209389941	/nfs/dbraw/zinc/38/99/41/209389941.db2.gz	DKOVOVDQFLFVJC-UHFFFAOYSA-N	-2	3	386.816	3.178	50	0		GGAAHL
CCc1c([O-])nc(SCC(=O)N(c2ccccc2)c2ccccc2)[n-]c1=O	ZINC000001118987	209303159	/nfs/dbraw/zinc/30/31/59/209303159.db2.gz	WCILQZMVYSNMRN-UHFFFAOYSA-N	-2	3	381.457	3.495	50	0		GGAAHL
Cc1[n-]n(-c2nc(C)c(Cc3ccccc3)c(=O)[n-]2)c(=O)c1Cc1ccccc1	ZINC000100925531	211393802	/nfs/dbraw/zinc/39/38/02/211393802.db2.gz	IWFIZCPINGFINF-UHFFFAOYSA-N	-2	3	386.455	3.047	50	0		GGAAHL
CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[n-]c(=S)n(-c2ccccc2)c1[O-]	ZINC000100930771	211393518	/nfs/dbraw/zinc/39/35/18/211393518.db2.gz	AMISPSLVYTTXRB-SFHVURJKSA-N	-2	3	393.468	3.095	50	0		GGAAHL
CCOc1ccc(-n2c([O-])c([C@H]3OC(=O)c4ccccc43)c(=O)[n-]c2=S)cc1	ZINC000101086723	528359146	/nfs/dbraw/zinc/35/91/46/528359146.db2.gz	SUBIQVJNJOMVCI-INIZCTEOSA-N	-2	3	396.424	3.259	50	0		GGAAHL
Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)cs2)no1	ZINC000006681807	564227264	/nfs/dbraw/zinc/22/72/64/564227264.db2.gz	LUXALJCCBNISAC-UHFFFAOYSA-N	-2	3	377.447	3.406	50	0		GGAAHL
Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3cccc(F)c3)cs2)no1	ZINC000006681811	564227383	/nfs/dbraw/zinc/22/73/83/564227383.db2.gz	DZNLRKJOOOVMMT-UHFFFAOYSA-N	-2	3	381.410	3.237	50	0		GGAAHL
O=C1[N-]C(=O)C(=Cc2cc(Br)c([O-])c(Br)c2)S1	ZINC000012428278	564268354	/nfs/dbraw/zinc/26/83/54/564268354.db2.gz	MFIRMNDQUFKHHE-CLTKARDFSA-N	-2	3	379.029	3.241	50	0		GGAAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccccc2C(=O)[O-])o1)c1c(C)[n-][nH]c1=O	ZINC000004540535	570382957	/nfs/dbraw/zinc/38/29/57/570382957.db2.gz	CAWIUJLJCIJYAF-UHFFFAOYSA-N	-3	3	394.387	3.299	50	0		GGAAHL
CCOc1ccc2ccccc2c1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O	ZINC000004548686	570383328	/nfs/dbraw/zinc/38/33/28/570383328.db2.gz	WRCBRNBCZOEEGY-UHFFFAOYSA-N	-2	3	378.432	3.481	50	0		GGAAHL
CSc1ccccc1[N-]C(=O)c1ccc(S(=O)(=O)[N-]c2cccnc2)o1	ZINC000035597578	570400269	/nfs/dbraw/zinc/40/02/69/570400269.db2.gz	OQYYEAVBOKAANE-UHFFFAOYSA-N	-2	3	389.458	3.450	50	0		GGAAHL
COc1ccc([C@@H]2CC(c3c([O-])[n-]c(=O)sc3=O)=Nc3ccccc3N2)cc1	ZINC000035622689	570404254	/nfs/dbraw/zinc/40/42/54/570404254.db2.gz	ZOOMZKCPTDRUCM-HNNXBMFYSA-N	-2	3	395.440	3.189	50	0		GGAAHL
CC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000005157355	570438284	/nfs/dbraw/zinc/43/82/84/570438284.db2.gz	TWSLCQBUOKIILH-MJGOQNOKSA-N	-2	3	395.846	3.280	50	0		GGAAHL
O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21	ZINC000100758518	570441838	/nfs/dbraw/zinc/44/18/38/570441838.db2.gz	IQXHSMNONIKKQE-SFHVURJKSA-N	-2	3	390.468	3.317	50	0	biogenic	GGAAHL
Cc1ccc([N-]S(=O)(=O)c2cc3cccc4c3c(c2)C(=O)[N-]C4=O)cc1C	ZINC000002696815	570505032	/nfs/dbraw/zinc/50/50/32/570505032.db2.gz	KHHLLYVEXRZSKS-UHFFFAOYSA-N	-2	3	380.425	3.141	50	0		GGAAHL
O=C([N-]c1ccc(Cl)cc1)c1no[n+]([O-])c1C(=O)[N-]c1ccc(Cl)cc1	ZINC000004776119	570979523	/nfs/dbraw/zinc/97/95/23/570979523.db2.gz	PQPJKLTXGLIYMF-UHFFFAOYSA-N	-2	3	393.186	3.119	50	0		GGAAHL
Cc1cc(C(C)(C)C)cc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)[N-]C3=O)c1C	ZINC000001052714	212210545	/nfs/dbraw/zinc/21/05/45/212210545.db2.gz	XIIDVDCDMKJCKR-UHFFFAOYSA-N	-2	3	386.473	3.285	50	0		GGAAHL
CCOc1ccccc1-n1c([O-])c([C@H]2NCCc3ccccc32)c(=O)[n-]c1=S	ZINC000017194973	221380628	/nfs/dbraw/zinc/38/06/28/221380628.db2.gz	JVPINVOVCODRCJ-SFHVURJKSA-N	-2	3	395.484	3.234	50	0		GGAAHL
CCc1ccc(-n2c([O-])c([C@H]3NCCc4ccccc43)c(=O)[n-]c2=S)cc1	ZINC000017046026	221375791	/nfs/dbraw/zinc/37/57/91/221375791.db2.gz	VKNOCKSSMQUSKG-SFHVURJKSA-N	-2	3	379.485	3.398	50	0		GGAAHL
O=C(CSc1nc([O-])cc(=O)[n-]1)N1c2ccccc2CCc2ccccc21	ZINC000018183146	221389073	/nfs/dbraw/zinc/38/90/73/221389073.db2.gz	YCAOQQLWCMGMTC-UHFFFAOYSA-N	-2	3	379.441	3.031	50	0		GGAAHL
COc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1Br	ZINC000019891565	221461508	/nfs/dbraw/zinc/46/15/08/221461508.db2.gz	UWASQDVISCGIGR-UHFFFAOYSA-N	-2	3	393.241	3.112	50	0		GGAAHL
O=C(C[C@@H](c1ccccc1)c1cccc(Cl)c1)NCCc1nc([O-])cc(=O)[n-]1	ZINC000095510252	222342834	/nfs/dbraw/zinc/34/28/34/222342834.db2.gz	ZRLJZEISPDXDKD-KRWDZBQOSA-N	-2	3	397.862	3.010	50	0		GGAAHL
O=C([O-])CSc1nc2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc2o1	ZINC000002656617	564188590	/nfs/dbraw/zinc/18/85/90/564188590.db2.gz	FSOHVUYTPPUSFM-UHFFFAOYSA-N	-2	3	398.849	3.459	50	0		GGAAHL
COC(=O)c1[n-]c(=NC(=O)c2cc(-c3cccs3)[n-]n2)sc1C(C)C	ZINC000095472989	564900447	/nfs/dbraw/zinc/90/04/47/564900447.db2.gz	OMMLRWZJQXYDNV-UHFFFAOYSA-N	-2	3	376.463	3.179	50	0		GGAAHL
O=c1[n-]c(=S)n(-c2ccccc2Cl)c([O-])c1[C@@H]1NCCc2ccccc21	ZINC000020149769	570243990	/nfs/dbraw/zinc/24/39/90/570243990.db2.gz	GLQMTYAZNPRWNV-MRXNPFEDSA-N	-2	3	385.876	3.489	50	0		GGAAHL
O=c1[n-]c(=S)n(-c2ccccc2Cl)c([O-])c1[C@H]1NCCc2ccccc21	ZINC000020149770	570244151	/nfs/dbraw/zinc/24/41/51/570244151.db2.gz	GLQMTYAZNPRWNV-INIZCTEOSA-N	-2	3	385.876	3.489	50	0		GGAAHL
CCOc1ccc(-n2c([O-])c([C@@H]3NCCc4ccccc43)c(=O)[n-]c2=S)cc1	ZINC000020231476	570249072	/nfs/dbraw/zinc/24/90/72/570249072.db2.gz	CRQWOXNAVLXOCD-GOSISDBHSA-N	-2	3	395.484	3.234	50	0		GGAAHL
O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21	ZINC000100758517	570441785	/nfs/dbraw/zinc/44/17/85/570441785.db2.gz	IQXHSMNONIKKQE-GOSISDBHSA-N	-2	3	390.468	3.317	50	0	biogenic	GGAAHL
CC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000005164398	570469751	/nfs/dbraw/zinc/46/97/51/570469751.db2.gz	NMQDUOSWDARETR-MJGOQNOKSA-N	-2	3	395.846	3.280	50	0		GGAAHL
Cc1c(CC(=O)NCCc2ccc(Cl)cc2)c(=O)oc2cc([O-])cc([O-])c12	ZINC000006660293	570524009	/nfs/dbraw/zinc/52/40/09/570524009.db2.gz	ZJNOBHRTGISMIE-UHFFFAOYSA-N	-2	3	387.819	3.067	50	0		GGAAHL
O=C([O-])c1ccc(OCc2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1	ZINC000034927253	570548068	/nfs/dbraw/zinc/54/80/68/570548068.db2.gz	PMCGHPATMOFOKW-UHFFFAOYSA-N	-2	3	391.355	3.346	50	0		GGAAHL
CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(SC)c4)c(=O)c2=3)cc1	ZINC000101277744	570900501	/nfs/dbraw/zinc/90/05/01/570900501.db2.gz	APFHFFGQHPMICI-IRXDYDNUSA-N	-2	3	382.445	3.305	50	0		GGAAHL
COc1ccc(Br)cc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O	ZINC000004146677	204028598	/nfs/dbraw/zinc/02/85/98/204028598.db2.gz	PWDWEVDHPBNBHL-UHFFFAOYSA-N	-2	3	393.241	3.112	50	0		GGAAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(C)[n-][nH]c1=O	ZINC000004540538	204051037	/nfs/dbraw/zinc/05/10/37/204051037.db2.gz	YEEBRLYWONMNBK-UHFFFAOYSA-N	-3	3	394.387	3.299	50	0		GGAAHL
O=C1[N-]C(=O)C(=Cc2cc(Br)c([O-])c(Br)c2)S1	ZINC000001083085	564183817	/nfs/dbraw/zinc/18/38/17/564183817.db2.gz	MFIRMNDQUFKHHE-XVNBXDOJSA-N	-2	3	379.029	3.241	50	0		GGAAHL
CCOC([O-])=NC(=O)c1ccsc1[N-]C(=O)c1nc2ccccc2s1	ZINC000004275787	564202320	/nfs/dbraw/zinc/20/23/20/564202320.db2.gz	ISNBJLXHBBZKSL-UHFFFAOYSA-N	-2	3	375.431	3.496	50	0	in-vitro	GGAAHL
O=c1[n-]c(=S)n(-c2ccc(Cl)cc2)c([O-])c1[C@H]1NCCc2ccccc21	ZINC000020189472	570246723	/nfs/dbraw/zinc/24/67/23/570246723.db2.gz	VOOBGKLFRHXDFY-INIZCTEOSA-N	-2	3	385.876	3.489	50	0		GGAAHL
CC[C@@H](C)c1c([O-])nc(SCC(=O)Nc2nc3ccccc3s2)[n-]c1=O	ZINC000002885686	570316544	/nfs/dbraw/zinc/31/65/44/570316544.db2.gz	RRRLHEAWNCHEAJ-SECBINFHSA-N	-2	3	390.490	3.330	50	0		GGAAHL
COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C(F)(F)F)cc4)c=3c2=O)cc1	ZINC000004871557	570352383	/nfs/dbraw/zinc/35/23/83/570352383.db2.gz	DWCPIBPKWKHYPQ-HUUCEWRRSA-N	-2	3	390.321	3.212	50	0		GGAAHL
CCOC(=O)c1oc2cc([O-])cc([O-])c2c(=O)c1-c1ccc(OC)c(OC)c1	ZINC000005644657	570679322	/nfs/dbraw/zinc/67/93/22/570679322.db2.gz	WFVZVTCGUDTKRI-UHFFFAOYSA-N	-2	3	386.356	3.065	50	0	biogenic	GGAAHL
O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1cc(-c2ccc(Cl)cc2)[nH]n1	ZINC000101607212	570827352	/nfs/dbraw/zinc/82/73/52/570827352.db2.gz	FQTDKJJQAFEDAT-UHFFFAOYSA-N	-2	3	397.847	3.113	50	0		GGAAHL
CC[C@@H](C)n1c([O-])c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[n-]c1=S	ZINC000002126294	570958097	/nfs/dbraw/zinc/95/80/97/570958097.db2.gz	OSGJRKXNIUBYKE-OQPBUACISA-N	-2	3	392.433	3.272	50	0	biogenic	GGAAHL
Cc1cc(C)n(-c2nc3ccccc3[n-]c2=N[N-]C(=S)Nc2ccccc2)n1	ZINC000334163478	206255731	/nfs/dbraw/zinc/25/57/31/206255731.db2.gz	UHLKOOLEWNELIF-UHFFFAOYSA-N	-2	3	389.488	3.168	50	0		GGAAHL
O=C([O-])c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2[O-])C3=O)cc1	ZINC000005198074	206598489	/nfs/dbraw/zinc/59/84/89/206598489.db2.gz	WQTUYBPZQXTYRZ-UHFFFAOYSA-N	-2	3	387.347	3.122	50	0		GGAAHL
CC[C@H](C)c1c([O-])nc(SCC(=O)Nc2nc3ccccc3s2)[n-]c1=O	ZINC000016662336	207075517	/nfs/dbraw/zinc/07/55/17/207075517.db2.gz	RRRLHEAWNCHEAJ-VIFPVBQESA-N	-2	3	390.490	3.330	50	0		GGAAHL
CC(=O)[N-]C([N-]c1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F	ZINC000019944200	207172651	/nfs/dbraw/zinc/17/26/51/207172651.db2.gz	NIJKDGIWOKKMOQ-UHFFFAOYSA-N	-2	3	380.086	3.213	50	0		GGAAHL
CC(C)Cc1cc(C(=O)N2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)[n-]c(=O)n1	ZINC000095378179	208170589	/nfs/dbraw/zinc/17/05/89/208170589.db2.gz	VNPXGTZFHACPKH-MRXNPFEDSA-N	-2	3	383.448	3.099	50	0		GGAAHL
O=C(C[C@H](c1ccccc1)c1cccc(Cl)c1)NCCc1nc([O-])cc(=O)[n-]1	ZINC000095510251	208211908	/nfs/dbraw/zinc/21/19/08/208211908.db2.gz	ZRLJZEISPDXDKD-QGZVFWFLSA-N	-2	3	397.862	3.010	50	0		GGAAHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000100740969	208377642	/nfs/dbraw/zinc/37/76/42/208377642.db2.gz	YWDVPLBEQHJTIH-IEBWSBKVSA-N	-2	3	395.846	3.280	50	0		GGAAHL
CC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000100892397	208383149	/nfs/dbraw/zinc/38/31/49/208383149.db2.gz	TWSLCQBUOKIILH-IEBWSBKVSA-N	-2	3	395.846	3.280	50	0		GGAAHL
CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(SC)c4)c(=O)c2=3)cc1	ZINC000101277748	208390353	/nfs/dbraw/zinc/39/03/53/208390353.db2.gz	APFHFFGQHPMICI-IAGOWNOFSA-N	-2	3	382.445	3.305	50	0		GGAAHL
COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(C(F)(F)F)cc4)c=3c2=O)cc1	ZINC000096298810	209014072	/nfs/dbraw/zinc/01/40/72/209014072.db2.gz	DWCPIBPKWKHYPQ-GJZGRUSLSA-N	-2	3	390.321	3.212	50	0		GGAAHL
O=C([N-]Cc1cccs1)C(F)(F)C(F)(F)C(=O)[N-]Cc1cccs1	ZINC000002750107	564189434	/nfs/dbraw/zinc/18/94/34/564189434.db2.gz	ZSHZDJOCGSIKMC-UHFFFAOYSA-N	-2	3	380.388	3.013	50	0		GGAAHL
O=C(Nc1ccccc1Br)c1cc2ccc([O-])cc2o/c1=N\[O-]	ZINC000004662542	564205050	/nfs/dbraw/zinc/20/50/50/564205050.db2.gz	LSCWNEKYLCZKCS-MNDPQUGUSA-N	-2	3	375.178	3.443	50	0		GGAAHL
Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3C)cs2)no1	ZINC000016647883	564295230	/nfs/dbraw/zinc/29/52/30/564295230.db2.gz	UOAYNKZBARTNJV-UHFFFAOYSA-N	-2	3	377.447	3.406	50	0		GGAAHL
O=C([O-])C1(Oc2ccc(Cl)cc2)CCN(C(=O)c2cccc([O-])c2)CC1	ZINC000065458764	570769676	/nfs/dbraw/zinc/76/96/76/570769676.db2.gz	HEANNQJKLCTEBG-UHFFFAOYSA-N	-2	3	375.808	3.184	50	0		GGAAHL
CC[C@H](C)n1c([O-])c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[n-]c1=S	ZINC000002126295	570834931	/nfs/dbraw/zinc/83/49/31/570834931.db2.gz	OSGJRKXNIUBYKE-SDBXPKJASA-N	-2	3	392.433	3.272	50	0	biogenic	GGAAHL
CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(SC)c4)c(=O)c2=3)cc1	ZINC000033274057	570949468	/nfs/dbraw/zinc/94/94/68/570949468.db2.gz	APFHFFGQHPMICI-SJORKVTESA-N	-2	3	382.445	3.305	50	0		GGAAHL
CC[C@@H](C)n1c([O-])c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[n-]c1=S	ZINC000002126291	570957944	/nfs/dbraw/zinc/95/79/44/570957944.db2.gz	OSGJRKXNIUBYKE-AMIZOPFISA-N	-2	3	392.433	3.272	50	0	biogenic	GGAAHL
CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)c([O-])cc1OCC(=O)[O-]	ZINC000003983897	209231255	/nfs/dbraw/zinc/23/12/55/209231255.db2.gz	OWUNNUOISNKWGP-UHFFFAOYSA-N	-2	3	396.399	3.246	50	0	biogenic	GGAAHL
CCCc1cc(=O)[n-]c(SCCCCSc2nc(CCC)cc(=O)[n-]2)n1	ZINC000005884020	211572311	/nfs/dbraw/zinc/57/23/11/211572311.db2.gz	JHLGVTKEHNPRIA-UHFFFAOYSA-N	-2	3	394.566	3.423	50	0		GGAAHL
CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[n-]c(=S)n(-c2ccccc2)c1[O-]	ZINC000100930767	211394128	/nfs/dbraw/zinc/39/41/28/211394128.db2.gz	AMISPSLVYTTXRB-GOSISDBHSA-N	-2	3	393.468	3.095	50	0		GGAAHL
CC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000100892629	211392755	/nfs/dbraw/zinc/39/27/55/211392755.db2.gz	NMQDUOSWDARETR-HKUYNNGSSA-N	-2	3	395.846	3.280	50	0		GGAAHL
O=C(Nc1ncccc1[O-])c1c([O-])c2ccccc2n(Cc2ccccc2)c1=O	ZINC000100888994	211392785	/nfs/dbraw/zinc/39/27/85/211392785.db2.gz	MYBVBIBLWKGZNI-UHFFFAOYSA-N	-2	3	387.395	3.108	50	0		GGAAHL
O=c1[n-]n(C2CCOCC2)c2c1[C@@H](c1ccc([O-])c(Cl)c1)SCC(=O)N2	ZINC000096117885	211302347	/nfs/dbraw/zinc/30/23/47/211302347.db2.gz	OYXZDXQFBBHFNH-OAHLLOKOSA-N	-2	3	395.868	3.074	50	0		GGAAHL
O=C(C[C@H](c1ccccc1)c1ccc(Cl)cc1)NCCc1nc([O-])cc(=O)[n-]1	ZINC000095524644	211269626	/nfs/dbraw/zinc/26/96/26/211269626.db2.gz	AZHRCNDRNDLLBW-QGZVFWFLSA-N	-2	3	397.862	3.010	50	0		GGAAHL
CC(C)Cc1cc(C(=O)N2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)[n-]c(=O)n1	ZINC000095378178	211231220	/nfs/dbraw/zinc/23/12/20/211231220.db2.gz	VNPXGTZFHACPKH-INIZCTEOSA-N	-2	3	383.448	3.099	50	0		GGAAHL
O=c1[n-]c(=S)n(-c2ccc(Cl)cc2)c([O-])c1[C@@H]1NCCc2ccccc21	ZINC000020189468	210322114	/nfs/dbraw/zinc/32/21/14/210322114.db2.gz	VOOBGKLFRHXDFY-MRXNPFEDSA-N	-2	3	385.876	3.489	50	0		GGAAHL
Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)cs2)no1	ZINC000006681791	564227142	/nfs/dbraw/zinc/22/71/42/564227142.db2.gz	UJQXMRBOHMGLNS-UHFFFAOYSA-N	-2	3	377.447	3.406	50	0		GGAAHL
O=C([O-])c1ccc(OCc2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)cc1	ZINC000034927216	570548086	/nfs/dbraw/zinc/54/80/86/570548086.db2.gz	GSICVCMBBDYFPC-UHFFFAOYSA-N	-2	3	391.355	3.346	50	0		GGAAHL
Cc1c(CC(=O)NCc2c(F)cccc2Cl)c(=O)oc2cc([O-])cc([O-])c12	ZINC000005346659	570561691	/nfs/dbraw/zinc/56/16/91/570561691.db2.gz	UQTHFTZZRLOMAB-UHFFFAOYSA-N	-2	3	391.782	3.164	50	0		GGAAHL
COc1ccc([N-]S(=O)(=O)c2csc(C(=O)[N-]c3cc(C)on3)c2)cc1	ZINC000006681795	570938144	/nfs/dbraw/zinc/93/81/44/570938144.db2.gz	OIUJHCDTXFBHMN-UHFFFAOYSA-N	-2	3	393.446	3.106	50	0		GGAAHL
O=C(Nc1ncccc1[O-])c1c([O-])c2ccccc2n(Cc2ccccc2)c1=O	ZINC000008395831	1398828471	/nfs/dbraw/zinc/82/84/71/1398828471.db2.gz	IGKJELTYOHYLAG-UHFFFAOYSA-N	-2	3	387.395	3.108	50	0		GGAAHL
O=C(Nc1ncccc1[O-])c1c([O-])n(Cc2ccccc2)c2ccccc2c1=O	ZINC000008395831	1398828472	/nfs/dbraw/zinc/82/84/72/1398828472.db2.gz	IGKJELTYOHYLAG-UHFFFAOYSA-N	-2	3	387.395	3.108	50	0		GGAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccccc1	ZINC000001166497	212225537	/nfs/dbraw/zinc/22/55/37/212225537.db2.gz	ZDPKGYJZHLNFIU-UHFFFAOYSA-N	-2	3	388.470	3.288	50	0		GGAAHL
COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccc([O-])cc2)cc1	ZINC000001148113	212223414	/nfs/dbraw/zinc/22/34/14/212223414.db2.gz	AOHAWVDKEKBTHF-UHFFFAOYSA-N	-2	3	380.400	3.270	50	0		GGAAHL
O=C1[N-]C(=O)C(=Cc2cc(Br)cc(Br)c2[O-])S1	ZINC000000975808	212200746	/nfs/dbraw/zinc/20/07/46/212200746.db2.gz	KBGVYNIFHLQHBW-FARCUNLSSA-N	-2	3	379.029	3.241	50	0		GGAAHL
CCc1ccc(-n2c([O-])c([C@@H]3NCCc4ccccc43)c(=O)[n-]c2=S)cc1	ZINC000017046023	221375902	/nfs/dbraw/zinc/37/59/02/221375902.db2.gz	VKNOCKSSMQUSKG-GOSISDBHSA-N	-2	3	379.485	3.398	50	0		GGAAHL
COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)c(CC[C@@H](C)CO)c1	ZINC000084711477	222320550	/nfs/dbraw/zinc/32/05/50/222320550.db2.gz	LMOYOATYLHNKNP-LLVKDONJSA-N	-2	3	386.400	3.146	50	0	biogenic	GGAAHL
CCOc1ccc(-n2c([O-])c([C@@H]3OC(=O)c4ccccc43)c(=O)[n-]c2=S)cc1	ZINC000101086730	528358932	/nfs/dbraw/zinc/35/89/32/528358932.db2.gz	SUBIQVJNJOMVCI-MRXNPFEDSA-N	-2	3	396.424	3.259	50	0		GGAAHL
Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)c(C)c1	ZINC000004618248	570388332	/nfs/dbraw/zinc/38/83/32/570388332.db2.gz	FCBLYCLFJYEHDY-UHFFFAOYSA-N	-2	3	390.461	3.216	50	0		GGAAHL
COc1ccc([C@H]2CC(c3c([O-])[n-]c(=O)sc3=O)=Nc3ccccc3N2)cc1	ZINC000035622690	570404273	/nfs/dbraw/zinc/40/42/73/570404273.db2.gz	ZOOMZKCPTDRUCM-OAHLLOKOSA-N	-2	3	395.440	3.189	50	0		GGAAHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000004863211	570413286	/nfs/dbraw/zinc/41/32/86/570413286.db2.gz	YWDVPLBEQHJTIH-PKOBYXMFSA-N	-2	3	395.846	3.280	50	0		GGAAHL
CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2	ZINC000004863212	570413443	/nfs/dbraw/zinc/41/34/43/570413443.db2.gz	YWDVPLBEQHJTIH-MJGOQNOKSA-N	-2	3	395.846	3.280	50	0		GGAAHL
O=S(=O)([N-]c1ccccc1)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000027526236	570435200	/nfs/dbraw/zinc/43/52/00/570435200.db2.gz	HWZLRQOJBLWSEW-UHFFFAOYSA-N	-2	3	388.470	3.288	50	0		GGAAHL
CCCCOC(=O)c1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1	ZINC000005789952	570456915	/nfs/dbraw/zinc/45/69/15/570456915.db2.gz	KDNXVFLLGKLSEN-UHFFFAOYSA-N	-2	3	380.400	3.443	50	0		GGAAHL
CC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2	ZINC000100892398	570779162	/nfs/dbraw/zinc/77/91/62/570779162.db2.gz	TWSLCQBUOKIILH-HKUYNNGSSA-N	-2	3	395.846	3.280	50	0		GGAAHL
CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(SC)c4)c(=O)c2=3)cc1	ZINC000101277741	570818480	/nfs/dbraw/zinc/81/84/80/570818480.db2.gz	APFHFFGQHPMICI-DLBZAZTESA-N	-2	3	382.445	3.305	50	0		GGAAHL
CC[C@H](C)n1c([O-])c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[n-]c1=S	ZINC000002126292	570834682	/nfs/dbraw/zinc/83/46/82/570834682.db2.gz	OSGJRKXNIUBYKE-ISVAXAHUSA-N	-2	3	392.433	3.272	50	0	biogenic	GGAAHL