smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1cc2oc(-c3ccc(Cl)c(Cl)c3)cc2[n-]1	ZINC000000409422	180779221	/nfs/dbraw/zinc/77/92/21/180779221.db2.gz	YGNHTKOTHUEZJV-UHFFFAOYSA-N	-1	1	310.136	4.521	50	0		DJAAMM
CC[C@@H](C)c1ccccc1[N-]S(=O)(=O)c1cc(C)ccc1C	ZINC000005601886	181262210	/nfs/dbraw/zinc/26/22/10/181262210.db2.gz	POGUEYSZUYWXAD-CQSZACIVSA-N	-1	1	317.454	4.618	50	0		DJAAMM
Cc1ccc(-n2c(-c3ccccc3)nc(=S)[n-]c2=S)cc1	ZINC000005689456	181273015	/nfs/dbraw/zinc/27/30/15/181273015.db2.gz	FHYJRAZJUAOQFX-UHFFFAOYSA-N	-1	1	311.435	4.635	50	0		DJAAMM
Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1cccc(Cl)c1	ZINC000016130553	182035044	/nfs/dbraw/zinc/03/50/44/182035044.db2.gz	HRAZTOKOHTYYEX-UHFFFAOYSA-N	-1	1	323.845	4.573	50	0		DJAAMM
Cc1cc(-c2n[n-]c(=S)n2[C@H](C)c2ccccc2)cs1	ZINC000017030732	563413630	/nfs/dbraw/zinc/41/36/30/563413630.db2.gz	AOTVAHDIKAJGTF-LLVKDONJSA-N	-1	1	301.440	4.587	50	0		DJAAMM
O=c1oc2cc([O-])ccc2c(-c2ccccc2)c1-c1ccccc1	ZINC000000058035	563504441	/nfs/dbraw/zinc/50/44/41/563504441.db2.gz	AABUKWVVUWBZCS-UHFFFAOYSA-N	-1	1	314.340	4.833	50	0		DJAAMM
O=C1C[C@@H](c2ccc(-c3ccccc3)cc2)Oc2cc([O-])ccc21	ZINC000078502837	563513238	/nfs/dbraw/zinc/51/32/38/563513238.db2.gz	RQXKDQXFKDWNPG-FQEVSTJZSA-N	-1	1	316.356	4.766	50	0		DJAAMM
CCCCCC(=Cc1ccccc1)C=C1SC(=S)[N-]C1=O	ZINC000011285195	563920560	/nfs/dbraw/zinc/92/05/60/563920560.db2.gz	MVZIFKYZRJJMQI-ADBGAXBCSA-N	-1	1	317.479	4.682	50	0		DJAAMM
O=C1[N-]C(=S)SC1=Cc1cccc(Oc2ccccc2)c1	ZINC000002536904	563924861	/nfs/dbraw/zinc/92/48/61/563924861.db2.gz	SKRSSNZOVQMETG-GXDHUFHOSA-N	-1	1	313.403	4.808	50	0		DJAAMM
CC[C@H](C)c1ccccc1[N-]S(=O)(=O)c1cc(C)ccc1C	ZINC000005601894	181262418	/nfs/dbraw/zinc/26/24/18/181262418.db2.gz	POGUEYSZUYWXAD-AWEZNQCLSA-N	-1	1	317.454	4.618	50	0		DJAAMM
C[C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1F	ZINC000044029633	183393015	/nfs/dbraw/zinc/39/30/15/183393015.db2.gz	IYQQGFCAXMTCDN-SECBINFHSA-N	-1	1	305.403	4.526	50	0		DJAAMM
CC(C)Cc1ccc([C@H](C)c2n[n-]c(=S)n2C2CC2)cc1	ZINC000028295966	563431671	/nfs/dbraw/zinc/43/16/71/563431671.db2.gz	OIOANPBLSGJLNJ-LBPRGKRZSA-N	-1	1	301.459	4.626	50	0		DJAAMM
O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccccc1[O-]	ZINC000004689671	181137009	/nfs/dbraw/zinc/13/70/09/181137009.db2.gz	AKBHKTTVVGGLHO-UHFFFAOYSA-N	-1	1	303.317	4.544	50	0		DJAAMM
CCCCCCc1cc([O-])c2c(c1)oc(=O)c1c2C[C@@H](C)CC1	ZINC000005826057	181287040	/nfs/dbraw/zinc/28/70/40/181287040.db2.gz	ICDBBXTXPHUQSO-ZDUSSCGKSA-N	-1	1	314.425	4.746	50	0		DJAAMM
CCc1cc(-c2n[n-]c(=S)n2[C@H](C)c2ccccc2)cs1	ZINC000006519554	181348548	/nfs/dbraw/zinc/34/85/48/181348548.db2.gz	BJMKDVOMJJDNMD-LLVKDONJSA-N	-1	1	315.467	4.841	50	0		DJAAMM
S=c1[n-]nc(C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1	ZINC000040545126	183099392	/nfs/dbraw/zinc/09/93/92/183099392.db2.gz	TYDOEMGHFZGMIC-UHFFFAOYSA-N	-1	1	317.502	4.914	50	0		DJAAMM
O=c1oc2c(cc([O-])cc2-c2cc(Cl)cc(Cl)c2)s1	ZINC000000086620	563215271	/nfs/dbraw/zinc/21/52/71/563215271.db2.gz	PHXDDGTXLDSRDN-UHFFFAOYSA-N	-1	1	313.161	4.534	50	0		DJAAMM
O=C(Nc1cccc2ccccc21)c1cc2ccccc2cc1[O-]	ZINC000000391026	563250060	/nfs/dbraw/zinc/25/00/60/563250060.db2.gz	QGZGJNPVHADCFM-UHFFFAOYSA-N	-1	1	313.356	4.951	50	0		DJAAMM
CCn1c(=S)[n-]nc1-c1csc(C)c1-c1ccc(C)cc1	ZINC000002536767	563308592	/nfs/dbraw/zinc/30/85/92/563308592.db2.gz	FMKZLCVGOXTCNM-UHFFFAOYSA-N	-1	1	315.467	4.973	50	0		DJAAMM
CC(C)Cc1ccc([C@H](C)c2n[n-]c(=S)n2C(C)C)cc1	ZINC000028295959	563431737	/nfs/dbraw/zinc/43/17/37/563431737.db2.gz	SCUXKLDMYQIYIM-ZDUSSCGKSA-N	-1	1	303.475	4.872	50	0		DJAAMM
Cc1ccc2nc(Cl)c(C=C3SC(=S)[N-]C3=O)cc2c1	ZINC000095350676	563874548	/nfs/dbraw/zinc/87/45/48/563874548.db2.gz	CZNJCRQWSCOQJP-IZZDOVSWSA-N	-1	1	320.826	4.526	50	0		DJAAMM
CCCOc1ccc(-c2cc([O-])c3c(C)oc(C)c3c(=O)c2)cc1	ZINC000002145231	563887176	/nfs/dbraw/zinc/88/71/76/563887176.db2.gz	VPSAALLOESLLRF-UHFFFAOYSA-N	-1	1	324.376	4.571	50	0	biogenic	DJAAMM
CC[C@H](C)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000004660752	181133674	/nfs/dbraw/zinc/13/36/74/181133674.db2.gz	XHLFJIJKSHCBFO-LBPRGKRZSA-N	-1	1	323.845	4.654	50	0		DJAAMM
CCn1c(=S)[n-]nc1-c1csc(C)c1-c1ccccc1	ZINC000006605327	181360128	/nfs/dbraw/zinc/36/01/28/181360128.db2.gz	OMXSUDDFMNVPGI-UHFFFAOYSA-N	-1	1	301.440	4.665	50	0		DJAAMM
COc1ccc(Cl)cc1-c1n[n-]c(=S)n1C1CCCCC1	ZINC000018136990	182094745	/nfs/dbraw/zinc/09/47/45/182094745.db2.gz	SXOYEPCYIHPRBW-UHFFFAOYSA-N	-1	1	323.849	4.775	50	0		DJAAMM
C[C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1F	ZINC000044029631	183392927	/nfs/dbraw/zinc/39/29/27/183392927.db2.gz	IYQQGFCAXMTCDN-VIFPVBQESA-N	-1	1	305.403	4.526	50	0		DJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2ccccc2Cl)S1	ZINC000071284251	563909141	/nfs/dbraw/zinc/90/91/41/563909141.db2.gz	YYPKTDWPIRGDRW-CYBMUJFWSA-N	-1	1	321.833	4.709	50	0		DJAAMM
CCCC(=O)Nc1ccc([O-])c(-c2nc3cc(C)cc(C)c3o2)c1	ZINC000001208412	563279280	/nfs/dbraw/zinc/27/92/80/563279280.db2.gz	DHJJKFYYAWDSBL-UHFFFAOYSA-N	-1	1	324.380	4.556	50	0		DJAAMM
CCCCCCn1c2ccccc2c([O-])c(-c2ccccc2)c1=O	ZINC000100710396	563599593	/nfs/dbraw/zinc/59/95/93/563599593.db2.gz	HCJIEHCGUMIKFG-UHFFFAOYSA-N	-1	1	321.420	4.954	50	0		DJAAMM
CCCC(=O)Nc1ccc(-c2nc3cc(CC)ccc3o2)c([O-])c1	ZINC000005068729	181200406	/nfs/dbraw/zinc/20/04/06/181200406.db2.gz	GKGBOMOYCOOBRC-UHFFFAOYSA-N	-1	1	324.380	4.501	50	0		DJAAMM
S=c1[n-]nc(COc2ccc(Cl)cc2)n1C1CCCCC1	ZINC000005731151	181277759	/nfs/dbraw/zinc/27/77/59/181277759.db2.gz	CENBNVWUXGWPJQ-UHFFFAOYSA-N	-1	1	323.849	4.678	50	0		DJAAMM
CCc1cc(-c2n[n-]c(=S)n2[C@@H](C)c2ccccc2)cs1	ZINC000006519553	181348853	/nfs/dbraw/zinc/34/88/53/181348853.db2.gz	BJMKDVOMJJDNMD-NSHDSACASA-N	-1	1	315.467	4.841	50	0		DJAAMM
Cc1ccc2c(c1)Cc1c(=O)[n-]c(-c3ccc(Cl)cc3)nc1O2	ZINC000006748463	181382564	/nfs/dbraw/zinc/38/25/64/181382564.db2.gz	BBMBQNUVCYMGAE-UHFFFAOYSA-N	-1	1	324.767	4.508	50	0		DJAAMM
O=C(Nc1ccc2ccccc2c1)c1cc2ccccc2cc1[O-]	ZINC000000390825	563249902	/nfs/dbraw/zinc/24/99/02/563249902.db2.gz	PMYDPQQPEAYXKD-UHFFFAOYSA-N	-1	1	313.356	4.951	50	0		DJAAMM
O=C1C[C@H](c2ccc(-c3ccccc3)cc2)Oc2cc([O-])ccc21	ZINC000078502846	563512963	/nfs/dbraw/zinc/51/29/63/563512963.db2.gz	RQXKDQXFKDWNPG-HXUWFJFHSA-N	-1	1	316.356	4.766	50	0		DJAAMM
O=c1[n-]c(-c2ccccc2)nc(-c2ccccc2)c1-c1ccccc1	ZINC000005635441	563625760	/nfs/dbraw/zinc/62/57/60/563625760.db2.gz	DAUHUCDEWOMQAV-UHFFFAOYSA-N	-1	1	324.383	4.771	50	0		DJAAMM
O=C1[N-]C(=S)SC1=Cc1ccc(F)c(-c2cccs2)c1	ZINC000048638664	563873926	/nfs/dbraw/zinc/87/39/26/563873926.db2.gz	MZMBBTLPQRJAOG-KPKJPENVSA-N	-1	1	321.423	4.883	50	0		DJAAMM
CC(C)n1c(CSCc2ccc(Cl)cc2)n[n-]c1=S	ZINC000000169942	180713885	/nfs/dbraw/zinc/71/38/85/180713885.db2.gz	LPHBBWYJEHLAJI-UHFFFAOYSA-N	-1	1	313.879	4.608	50	0		DJAAMM
COc1ccc(/C=C/c2ccc3c(Cl)ccc([O-])c3n2)cc1	ZINC000004123408	181076799	/nfs/dbraw/zinc/07/67/99/181076799.db2.gz	VEILUFYABUDPJU-GORDUTHDSA-N	-1	1	311.768	4.773	50	0		DJAAMM
CC(C)(C)c1cc(=S)n2[n-]cc(-c3ccc(Cl)cc3)c2n1	ZINC000005669323	181269343	/nfs/dbraw/zinc/26/93/43/181269343.db2.gz	FKQHVQIBZIAPOD-UHFFFAOYSA-N	-1	1	317.845	4.636	50	0		DJAAMM
Cc1scc(-c2n[n-]c(=S)n2[C@H](C)c2ccccc2)c1C	ZINC000006556495	181354359	/nfs/dbraw/zinc/35/43/59/181354359.db2.gz	AHYVDGFPKYGUAE-LLVKDONJSA-N	-1	1	315.467	4.895	50	0		DJAAMM
Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1[O-]	ZINC000000057431	563212010	/nfs/dbraw/zinc/21/20/10/563212010.db2.gz	PSRNXESQSJEQMN-UHFFFAOYSA-N	-1	1	311.768	4.760	50	0		DJAAMM
CC[C@@H](C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000000101206	563216904	/nfs/dbraw/zinc/21/69/04/563216904.db2.gz	USARCCFKAOLXPR-GFCCVEGCSA-N	-1	1	323.845	4.654	50	0		DJAAMM
CCCCCn1c2ccccc2c([O-])c(-c2ccccc2)c1=O	ZINC000102775348	563662490	/nfs/dbraw/zinc/66/24/90/563662490.db2.gz	OTRLGLWLONWXKG-UHFFFAOYSA-N	-1	1	307.393	4.564	50	0		DJAAMM
Cc1ccc2nc(Cl)c(C=C3SC(=S)[N-]C3=O)cc2c1	ZINC000032751847	563723500	/nfs/dbraw/zinc/72/35/00/563723500.db2.gz	CZNJCRQWSCOQJP-WDZFZDKYSA-N	-1	1	320.826	4.526	50	0		DJAAMM
O=c1oc2c(cc([O-])cc2-c2cccc(Cl)c2Cl)s1	ZINC000003637786	181042736	/nfs/dbraw/zinc/04/27/36/181042736.db2.gz	CQAZCJYRSSULLU-UHFFFAOYSA-N	-1	1	313.161	4.534	50	0		DJAAMM
CCOc1ccc(-c2n[n-]c(=S)n2C2CCCCC2)cc1	ZINC000000071470	563213233	/nfs/dbraw/zinc/21/32/33/563213233.db2.gz	WOEMESZWVLUZEL-UHFFFAOYSA-N	-1	1	303.431	4.512	50	0		DJAAMM
CCCC(=O)Nc1ccc([O-])c(-c2nc3cc(C)c(C)cc3o2)c1	ZINC000000184850	563229116	/nfs/dbraw/zinc/22/91/16/563229116.db2.gz	YTJOFVZWLRACLQ-UHFFFAOYSA-N	-1	1	324.380	4.556	50	0		DJAAMM
CCCCc1ccc(Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1	ZINC000008844077	563625294	/nfs/dbraw/zinc/62/52/94/563625294.db2.gz	CIDPNTHYRUOXFB-UHFFFAOYSA-N	-1	1	319.408	4.523	50	0		DJAAMM
Cc1c(C)c2cc(-c3cc4ccccc4[nH]3)c([O-])c(C)c2oc1=O	ZINC000096343749	563936524	/nfs/dbraw/zinc/93/65/24/563936524.db2.gz	VFGAZFDEURRZNK-UHFFFAOYSA-N	-1	1	319.360	4.572	50	0		DJAAMM
Cc1cccc2c1Oc1nc(-c3ccc(Cl)cc3)[n-]c(=O)c1C2	ZINC000006748482	181382371	/nfs/dbraw/zinc/38/23/71/181382371.db2.gz	DEWSEMAHBDCNOO-UHFFFAOYSA-N	-1	1	324.767	4.508	50	0		DJAAMM
Cc1ccc2c(c1)Cc1c(=O)[n-]c(-c3cccc(Cl)c3)nc1O2	ZINC000006748464	181382523	/nfs/dbraw/zinc/38/25/23/181382523.db2.gz	TWRKUMPIYOQZEW-UHFFFAOYSA-N	-1	1	324.767	4.508	50	0		DJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2ccc(Cl)cc2)S1	ZINC000071287418	563909221	/nfs/dbraw/zinc/90/92/21/563909221.db2.gz	KYJMHDCTKWUHLI-CYBMUJFWSA-N	-1	1	321.833	4.709	50	0		DJAAMM
CCCCCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1	ZINC000005554596	181256400	/nfs/dbraw/zinc/25/64/00/181256400.db2.gz	QLOOMVWBCLMSJG-UHFFFAOYSA-N	-1	1	324.376	4.735	50	0	biogenic	DJAAMM
CC(C)c1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccccc1	ZINC000000363170	563244769	/nfs/dbraw/zinc/24/47/69/563244769.db2.gz	UPQVKMMCZPMBKW-UHFFFAOYSA-N	-1	1	317.454	4.734	50	0		DJAAMM
Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1[O-]	ZINC000000393856	563249876	/nfs/dbraw/zinc/24/98/76/563249876.db2.gz	XZOACPDZZYNJER-UHFFFAOYSA-N	-1	1	311.768	4.760	50	0		DJAAMM
CCC(CC)n1c(COc2ccccc2Cl)n[n-]c1=S	ZINC000006172677	563331583	/nfs/dbraw/zinc/33/15/83/563331583.db2.gz	ZSJPUEIYNSDBTE-UHFFFAOYSA-N	-1	1	311.838	4.534	50	0		DJAAMM
[O-]c1ccccc1C1=Nc2ccccc2N=C(c2ccco2)C1	ZINC000013123430	563378287	/nfs/dbraw/zinc/37/82/87/563378287.db2.gz	HXZRSRJPFKPHKZ-UHFFFAOYSA-N	-1	1	302.333	4.631	50	0		DJAAMM
O=C1[N-]C(=S)SC1=Cc1ccc(F)c(-c2cccs2)c1	ZINC000048638660	563460941	/nfs/dbraw/zinc/46/09/41/563460941.db2.gz	MZMBBTLPQRJAOG-GHXNOFRVSA-N	-1	1	321.423	4.883	50	0		DJAAMM
O=C1[N-]C(=S)SC1=Cc1sc2ccccc2c1Cl	ZINC000096883957	563505613	/nfs/dbraw/zinc/50/56/13/563505613.db2.gz	FEQBNZOZANPZEU-UITAMQMPSA-N	-1	1	311.840	4.884	50	0		DJAAMM
O=c1oc2c(s1)c(-c1ccccc1)c([O-])cc2-c1ccccc1	ZINC000002785728	563940746	/nfs/dbraw/zinc/94/07/46/563940746.db2.gz	QKVXMISXLDGGDN-UHFFFAOYSA-N	-1	1	320.369	4.894	50	0		DJAAMM
O=c1oc2c(cc([O-])cc2-c2ccc(Cl)cc2Cl)s1	ZINC000000064805	563212495	/nfs/dbraw/zinc/21/24/95/563212495.db2.gz	KCXKDHDEFPGGIC-UHFFFAOYSA-N	-1	1	313.161	4.534	50	0		DJAAMM
O=C(Nc1ccc([O-])c(Cl)c1)Nc1cccc2ccccc21	ZINC000097212588	563513476	/nfs/dbraw/zinc/51/34/76/563513476.db2.gz	ACEIYXCKKMAJEN-UHFFFAOYSA-N	-1	1	312.756	4.843	50	0		DJAAMM
Cc1cc2c3oc(=O)sc3c(-c3ccccc3)c([O-])c2cc1C	ZINC000000543555	563669000	/nfs/dbraw/zinc/66/90/00/563669000.db2.gz	CNEVPARHIUXNQD-UHFFFAOYSA-N	-1	1	322.385	4.997	50	0		DJAAMM
O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1[O-]	ZINC000000394441	563915544	/nfs/dbraw/zinc/91/55/44/563915544.db2.gz	BGEMAKTZPJNUSX-UHFFFAOYSA-N	-1	1	316.571	4.605	50	0		DJAAMM
Cc1cc(-c2n[n-]c(=S)n2[C@@H](C)c2ccccc2)cs1	ZINC000017030730	190642345	/nfs/dbraw/zinc/64/23/45/190642345.db2.gz	AOTVAHDIKAJGTF-NSHDSACASA-N	-1	1	301.440	4.587	50	0		DJAAMM
CC(C)=CCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1	ZINC000005685837	181271868	/nfs/dbraw/zinc/27/18/68/181271868.db2.gz	UFHTWYBCQOXFLD-UHFFFAOYSA-N	-1	1	322.360	4.511	50	0	biogenic	DJAAMM
CC(C)=CCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000005685837	181271871	/nfs/dbraw/zinc/27/18/71/181271871.db2.gz	UFHTWYBCQOXFLD-UHFFFAOYSA-N	-1	1	322.360	4.511	50	0	biogenic	DJAAMM
CCCCn1c(=S)[n-]nc1-c1csc2c1CC[C@H](C)C2	ZINC000005898065	181294126	/nfs/dbraw/zinc/29/41/26/181294126.db2.gz	QKXHMCGQQAEFLP-JTQLQIEISA-N	-1	1	307.488	4.594	50	0		DJAAMM
O=c1oc2c(cc([O-])cc2-c2cc(Cl)ccc2Cl)s1	ZINC000000086619	563507812	/nfs/dbraw/zinc/50/78/12/563507812.db2.gz	HFWWZMONJWAULP-UHFFFAOYSA-N	-1	1	313.161	4.534	50	0		DJAAMM
Cc1ccc(C2=Nc3ccccc3N=C(c3ccco3)C2)c([O-])c1	ZINC000017748567	563632236	/nfs/dbraw/zinc/63/22/36/563632236.db2.gz	WNHQYAIMECAAOI-UHFFFAOYSA-N	-1	1	316.360	4.939	50	0		DJAAMM
Cc1cccc2[nH]c(-c3cc4c(C)cc(=O)oc4c(C)c3[O-])cc21	ZINC000096343737	563936491	/nfs/dbraw/zinc/93/64/91/563936491.db2.gz	QJBIUZOKZOASGU-UHFFFAOYSA-N	-1	1	319.360	4.572	50	0		DJAAMM
Cc1cccc(CSc2nc3c4ccccc4oc3c(=O)[n-]2)c1	ZINC000067259856	184457458	/nfs/dbraw/zinc/45/74/58/184457458.db2.gz	COZRXYMOFBAFAP-UHFFFAOYSA-N	-1	1	322.389	4.682	50	0		DJAAMM
CC[C@H](C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000000101213	563217058	/nfs/dbraw/zinc/21/70/58/563217058.db2.gz	USARCCFKAOLXPR-LBPRGKRZSA-N	-1	1	323.845	4.654	50	0		DJAAMM
CC(C)(C)c1ccc(-c2n[n-]c(=S)n2Cc2ccco2)cc1	ZINC000000203436	563230409	/nfs/dbraw/zinc/23/04/09/563230409.db2.gz	XOPAJNHNHTXVRT-UHFFFAOYSA-N	-1	1	313.426	4.546	50	0		DJAAMM
O=C1[N-]C(=S)SC1=Cc1ccc(-c2cccc(Cl)c2)o1	ZINC000001216445	563279270	/nfs/dbraw/zinc/27/92/70/563279270.db2.gz	QRVTWPJZFXYJFK-KPKJPENVSA-N	-1	1	321.810	4.929	50	0		DJAAMM
CC1(C(=O)Nc2ccc([O-])c(Cl)c2Cl)CCCCC1	ZINC000002384330	563303011	/nfs/dbraw/zinc/30/30/11/563303011.db2.gz	VDLGAVXLJYLFDH-UHFFFAOYSA-N	-1	1	302.201	4.608	50	0	in-vitro	DJAAMM
CCCCCCn1c(=S)[n-]nc1-c1c[nH]c2ccccc12	ZINC000006172773	563331900	/nfs/dbraw/zinc/33/19/00/563331900.db2.gz	ZNHOXAUHWINAIP-UHFFFAOYSA-N	-1	1	300.431	4.669	50	0		DJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccc(Cl)cc2)S1	ZINC000071287416	563909260	/nfs/dbraw/zinc/90/92/60/563909260.db2.gz	KYJMHDCTKWUHLI-ZDUSSCGKSA-N	-1	1	321.833	4.709	50	0		DJAAMM
CCCCCCc1cc([O-])c2c(c1)oc(=O)c1c2C[C@H](C)CC1	ZINC000005826058	181286946	/nfs/dbraw/zinc/28/69/46/181286946.db2.gz	ICDBBXTXPHUQSO-CYBMUJFWSA-N	-1	1	314.425	4.746	50	0		DJAAMM
Cc1scc(-c2n[n-]c(=S)n2[C@@H](C)c2ccccc2)c1C	ZINC000006556494	181354378	/nfs/dbraw/zinc/35/43/78/181354378.db2.gz	AHYVDGFPKYGUAE-NSHDSACASA-N	-1	1	315.467	4.895	50	0		DJAAMM
[O-]c1ccc(Br)cc1-c1nc2cc(F)ccc2s1	ZINC000037206075	563906729	/nfs/dbraw/zinc/90/67/29/563906729.db2.gz	AGPRPKFBXFLVSH-UHFFFAOYSA-N	-1	1	324.174	4.571	50	0		DJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccccc2Cl)S1	ZINC000071284250	563909110	/nfs/dbraw/zinc/90/91/10/563909110.db2.gz	YYPKTDWPIRGDRW-ZDUSSCGKSA-N	-1	1	321.833	4.709	50	0		DJAAMM
CCC[C@H]1CCCN(C(=O)c2cc3ccccc3cc2[O-])CC1	ZINC000069771588	563954546	/nfs/dbraw/zinc/95/45/46/563954546.db2.gz	ULPVEGSZPHJSSR-HNNXBMFYSA-N	-1	1	311.425	4.588	50	0		DJAAMM
CC(C)c1ccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)cc1	ZINC000006748412	181382735	/nfs/dbraw/zinc/38/27/35/181382735.db2.gz	KNRQTZDZZNLGTJ-UHFFFAOYSA-N	-1	1	318.376	4.669	50	0		DJAAMM
O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccccc2Cl)o1	ZINC000002537627	563308436	/nfs/dbraw/zinc/30/84/36/563308436.db2.gz	IHYIQEBEGTWEDV-KPKJPENVSA-N	-1	1	321.810	4.929	50	0		DJAAMM
CC(C)Cc1ccc([C@@H](C)c2n[n-]c(=S)n2C2CC2)cc1	ZINC000028295964	563431644	/nfs/dbraw/zinc/43/16/44/563431644.db2.gz	OIOANPBLSGJLNJ-GFCCVEGCSA-N	-1	1	301.459	4.626	50	0		DJAAMM
O=C1[N-]C(=S)SC1=Cc1ccc(SC(F)(F)F)cc1	ZINC000096926569	563513941	/nfs/dbraw/zinc/51/39/41/563513941.db2.gz	CPMMUJVHNVFNRU-VMPITWQZSA-N	-1	1	321.370	4.628	50	0		DJAAMM
O=c1oc2c(cc([O-])cc2-c2ccc(Cl)c(Cl)c2)s1	ZINC000000269616	563583584	/nfs/dbraw/zinc/58/35/84/563583584.db2.gz	IUEZPTXQEWNYKD-UHFFFAOYSA-N	-1	1	313.161	4.534	50	0		DJAAMM
Cc1c(Cl)cccc1NC(=O)c1cc2ccccc2cc1[O-]	ZINC000002880985	563727909	/nfs/dbraw/zinc/72/79/09/563727909.db2.gz	ZWNWHLAATWRAED-UHFFFAOYSA-N	-1	1	311.768	4.760	50	0		DJAAMM
CC(C)(C)c1cc(=S)n2[n-]cc(-c3ccccc3Cl)c2n1	ZINC000008557083	563949090	/nfs/dbraw/zinc/94/90/90/563949090.db2.gz	NUOBACTUUYFGIM-UHFFFAOYSA-N	-1	1	317.845	4.636	50	0		DJAAMM
CCOc1cc(-c2nc3ccccc3s2)cc(Cl)c1[O-]	ZINC000005041561	181195340	/nfs/dbraw/zinc/19/53/40/181195340.db2.gz	OVQBRRUADDYASG-UHFFFAOYSA-N	-1	1	305.786	4.721	50	0		DJAAMM
Cc1cccc2c1Oc1nc(-c3cccc(Cl)c3)[n-]c(=O)c1C2	ZINC000006748483	181382535	/nfs/dbraw/zinc/38/25/35/181382535.db2.gz	GRJGUEAIBFDKIJ-UHFFFAOYSA-N	-1	1	324.767	4.508	50	0		DJAAMM
CCCC(=O)Nc1ccc([O-])c(-c2nc3cc(CC)ccc3o2)c1	ZINC000012856602	181804333	/nfs/dbraw/zinc/80/43/33/181804333.db2.gz	RPWVMZLFFXNTCP-UHFFFAOYSA-N	-1	1	324.380	4.501	50	0		DJAAMM
CCC[C@@H]1CCCN(C(=O)c2cc3ccccc3cc2[O-])CC1	ZINC000061306982	184168069	/nfs/dbraw/zinc/16/80/69/184168069.db2.gz	ULPVEGSZPHJSSR-OAHLLOKOSA-N	-1	1	311.425	4.588	50	0		DJAAMM
O=C(Nc1cccc2ccccc21)c1c([O-])ccc2ccccc21	ZINC000000395087	563915459	/nfs/dbraw/zinc/91/54/59/563915459.db2.gz	QTHDSYVJPYUAAB-UHFFFAOYSA-N	-1	1	313.356	4.951	50	0		DJAAMM
CC[C@@H](C)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000004660751	181133265	/nfs/dbraw/zinc/13/32/65/181133265.db2.gz	XHLFJIJKSHCBFO-GFCCVEGCSA-N	-1	1	323.845	4.654	50	0		DJAAMM
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1	ZINC000005126492	181206481	/nfs/dbraw/zinc/20/64/81/181206481.db2.gz	KLZOIXHHWLJICL-UHFFFAOYSA-N	-1	1	323.845	4.573	50	0		DJAAMM
Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1	ZINC000005127072	181207520	/nfs/dbraw/zinc/20/75/20/181207520.db2.gz	UWRVUKMDFFMSRS-UHFFFAOYSA-N	-1	1	323.845	4.573	50	0		DJAAMM
CCCCn1c(=S)[n-]nc1-c1csc2c1CC[C@@H](C)C2	ZINC000005898070	181294159	/nfs/dbraw/zinc/29/41/59/181294159.db2.gz	QKXHMCGQQAEFLP-SNVBAGLBSA-N	-1	1	307.488	4.594	50	0		DJAAMM
S=c1[n-]nc(-c2csc3ccccc23)n1Cc1ccccc1	ZINC000000374596	563247187	/nfs/dbraw/zinc/24/71/87/563247187.db2.gz	YRBBYYZAGUHNIF-UHFFFAOYSA-N	-1	1	323.446	4.871	50	0		DJAAMM
CC(C)Cc1ccc([C@@H](C)c2n[n-]c(=S)n2C(C)C)cc1	ZINC000028295957	563431677	/nfs/dbraw/zinc/43/16/77/563431677.db2.gz	SCUXKLDMYQIYIM-CYBMUJFWSA-N	-1	1	303.475	4.872	50	0		DJAAMM
CSc1ccc(-c2cc([O-])c3c(C)oc(C)c3c(=O)c2)cc1	ZINC000000285893	563584778	/nfs/dbraw/zinc/58/47/78/563584778.db2.gz	WNRUFPUMOMWINJ-UHFFFAOYSA-N	-1	1	312.390	4.504	50	0	biogenic	DJAAMM