smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1coc2c1cc(Cl)cc2Br	ZINC000035652509	343301134	/nfs/dbraw/zinc/30/11/34/343301134.db2.gz	SSONNUKQVUJKHI-UHFFFAOYSA-N	-1	1	247.475	2.678	40	0		BFABMM
CCCCc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000071976513	187276231	/nfs/dbraw/zinc/27/62/31/187276231.db2.gz	LFCWVTIKWVLDGK-UHFFFAOYSA-N	-1	1	216.284	2.970	40	0		BFABMM
CN(C)[C@@H](C(=O)[O-])c1cccc(Cl)c1Cl	ZINC000037358228	350361196	/nfs/dbraw/zinc/36/11/96/350361196.db2.gz	ZFEVHXHYMHYTBG-SECBINFHSA-N	-1	1	248.109	2.681	40	0		BFABMM
O=c1c2cc(F)ccc2[nH]c([O-])c1CC1CC1	ZINC000685936995	538758781	/nfs/dbraw/zinc/75/87/81/538758781.db2.gz	HIBAGAYDEGNMNF-UHFFFAOYSA-N	-1	1	233.242	2.738	40	0		BFABMM
O=c1ccnc(S/C=C/c2ccccc2)[n-]1	ZINC000008772802	183005206	/nfs/dbraw/zinc/00/52/06/183005206.db2.gz	FILTZVXGKWJNGT-VQHVLOKHSA-N	-1	1	230.292	2.533	40	0		BFABMM
O=c1cc(-c2ccc3ccccc3c2)[n-][nH]1	ZINC000000032866	183255811	/nfs/dbraw/zinc/25/58/11/183255811.db2.gz	RKCRSIAYPVEFGW-UHFFFAOYSA-N	-1	1	210.236	2.936	40	0		BFABMM
O=C([O-])/C=C/c1cc(Cl)cc(Cl)c1O	ZINC000002504982	386293235	/nfs/dbraw/zinc/29/32/35/386293235.db2.gz	HSHSKKBWGAASPH-OWOJBTEDSA-N	-1	1	233.050	2.797	40	0		BFABMM
C[C@H]1CCc2c(=O)oc3cc([O-])ccc3c2C1	ZINC000001556591	177209514	/nfs/dbraw/zinc/20/95/14/177209514.db2.gz	MJNLIGBZWRWBDE-QMMMGPOBSA-N	-1	1	230.263	2.623	40	0		BFABMM
[O-]c1cc(O)cc2c(Cl)csc21	ZINC000228935067	526335461	/nfs/dbraw/zinc/33/54/61/526335461.db2.gz	RAAROZOFVOKIAS-UHFFFAOYSA-N	-1	1	200.646	2.966	40	0		BFABMM
CN(C)[C@H](C(=O)[O-])c1ccc(Cl)cc1Cl	ZINC000037358442	350362179	/nfs/dbraw/zinc/36/21/79/350362179.db2.gz	GAIZNJJLEZFCPM-VIFPVBQESA-N	-1	1	248.109	2.681	40	0		BFABMM
COc1c2ccoc2c([O-])c2oc(C)cc(=O)c12	ZINC000008879272	372936366	/nfs/dbraw/zinc/93/63/66/372936366.db2.gz	NCVZWWIIWBIDQJ-UHFFFAOYSA-N	-1	1	246.218	2.562	40	0	biogenic	BFABMM
CCOc1ccc(-c2cc(=O)o[n-]2)cc1OCC	ZINC000071976654	384192546	/nfs/dbraw/zinc/19/25/46/384192546.db2.gz	QDYUZDBALPIAHZ-UHFFFAOYSA-N	-1	1	249.266	2.845	40	0		BFABMM
C[C@H](C[C@H]1N[C@@H](C(=O)[O-])CS1)CC(C)(C)C	ZINC000105536050	384792100	/nfs/dbraw/zinc/79/21/00/384792100.db2.gz	VZWJVYMROVOSTA-BBBLOLIVSA-N	-1	1	245.388	2.565	40	0		BFABMM
Cc1cc([O-])c2c(c1)oc(=O)c1c2C[C@@H](C)CC1	ZINC000006521481	178198527	/nfs/dbraw/zinc/19/85/27/178198527.db2.gz	WPWQMODURBITKV-QMMMGPOBSA-N	-1	1	244.290	2.932	40	0		BFABMM
CCCc1cc(=O)n(-c2ccc(F)cc2)[n-]1	ZINC000100407023	398249403	/nfs/dbraw/zinc/24/94/03/398249403.db2.gz	CMFVCYMYVGRETF-UHFFFAOYSA-N	-1	1	220.247	2.719	40	0		BFABMM
O=C([O-])c1c(-c2cccs2)[nH]nc1C1CC1	ZINC000038580629	342799906	/nfs/dbraw/zinc/79/99/06/342799906.db2.gz	XMIHEWAYTZUUJC-UHFFFAOYSA-N	-1	1	234.280	2.714	40	0		BFABMM
CCc1n[n-]c(=S)n1NCc1ccc(C)cc1	ZINC000008339182	344157469	/nfs/dbraw/zinc/15/74/69/344157469.db2.gz	FDUZDTGOCLPVBP-UHFFFAOYSA-N	-1	1	248.355	2.555	40	0		BFABMM
CC(C)(C)c1cc(=O)[n-]c(Nc2ccccc2)n1	ZINC000009264658	344279769	/nfs/dbraw/zinc/27/97/69/344279769.db2.gz	NHZIREUQBPPTQW-UHFFFAOYSA-N	-1	1	243.310	2.811	40	0		BFABMM
Cc1cccc(C(=O)c2ccc([O-])cc2)c1	ZINC000041226232	179027305	/nfs/dbraw/zinc/02/73/05/179027305.db2.gz	SONRRMLXSPQLND-UHFFFAOYSA-N	-1	1	212.248	2.932	40	0		BFABMM
CN(C)[C@H](C(=O)[O-])c1cccc(Cl)c1Cl	ZINC000037358225	348346508	/nfs/dbraw/zinc/34/65/08/348346508.db2.gz	ZFEVHXHYMHYTBG-VIFPVBQESA-N	-1	1	248.109	2.681	40	0		BFABMM
O=C1c2ccccc2Cc2cc([O-])ccc21	ZINC000001734079	182846180	/nfs/dbraw/zinc/84/61/80/182846180.db2.gz	QLROCUSETPHNGN-UHFFFAOYSA-N	-1	1	210.232	2.527	40	0		BFABMM
O=c1cc(-c2cccc(Br)c2)[n-]o1	ZINC000071976560	183254825	/nfs/dbraw/zinc/25/48/25/183254825.db2.gz	PPFQDHVSVOUACP-UHFFFAOYSA-N	-1	1	240.056	2.810	40	0		BFABMM
CC(=O)c1c([O-])cc(C(F)(F)F)cc1F	ZINC000097439009	384520746	/nfs/dbraw/zinc/52/07/46/384520746.db2.gz	LZHIBHWBEJATCT-UHFFFAOYSA-N	-1	1	222.137	2.753	40	0		BFABMM
Cc1cccc(Nc2ncc(C)c(=O)[n-]2)c1C	ZINC000408980918	385421697	/nfs/dbraw/zinc/42/16/97/385421697.db2.gz	UKJVQOHETZLZBX-UHFFFAOYSA-N	-1	1	229.283	2.851	40	0		BFABMM
CSc1ccc(-c2n[n-]c(=S)n2C)cc1	ZINC000077374367	388653315	/nfs/dbraw/zinc/65/33/15/388653315.db2.gz	XUUIEKVBXODVFB-UHFFFAOYSA-N	-1	1	237.353	2.867	40	0		BFABMM
Cn1c(=S)[n-]nc1-c1cc2ccccc2cn1	ZINC000228975753	527040485	/nfs/dbraw/zinc/04/04/85/527040485.db2.gz	SAHHPGGEYISNKB-UHFFFAOYSA-N	-1	1	242.307	2.693	40	0		BFABMM
Cc1cc([O-])c2c(c1)oc(=O)c1c2C[C@H](C)CC1	ZINC000006521482	178198543	/nfs/dbraw/zinc/19/85/43/178198543.db2.gz	WPWQMODURBITKV-MRVPVSSYSA-N	-1	1	244.290	2.932	40	0		BFABMM
CCc1n[n-]c(=S)n1NCc1ccccc1C	ZINC000008339401	344157401	/nfs/dbraw/zinc/15/74/01/344157401.db2.gz	XMXPJFLGWXLIEQ-UHFFFAOYSA-N	-1	1	248.355	2.555	40	0		BFABMM
Cc1nc(NC(=O)c2ccccc2[O-])sc1C	ZINC000000318167	180013220	/nfs/dbraw/zinc/01/32/20/180013220.db2.gz	MIJUVXDVRDGOIN-UHFFFAOYSA-N	-1	1	248.307	2.718	40	0		BFABMM
Cc1cc(C)c(C=C2SC(=O)[N-]C2=O)c(C)c1	ZINC000059514427	191134748	/nfs/dbraw/zinc/13/47/48/191134748.db2.gz	OLGGDEFTPZZDMW-WDZFZDKYSA-N	-1	1	247.319	2.936	40	0		BFABMM
CSc1nc(C2CCCCC2)cc(=O)[n-]1	ZINC000033359374	355365177	/nfs/dbraw/zinc/36/51/77/355365177.db2.gz	JJKMEYSSALBWPU-UHFFFAOYSA-N	-1	1	224.329	2.540	40	0		BFABMM
O=c1[nH]c2c(F)cccc2c([O-])c1CC1CC1	ZINC000685937340	538760760	/nfs/dbraw/zinc/76/07/60/538760760.db2.gz	PVESZEGMTSKBAJ-UHFFFAOYSA-N	-1	1	233.242	2.738	40	0		BFABMM
O=c1c2cccc(F)c2[nH]c([O-])c1CC1CC1	ZINC000685937340	538760763	/nfs/dbraw/zinc/76/07/63/538760763.db2.gz	PVESZEGMTSKBAJ-UHFFFAOYSA-N	-1	1	233.242	2.738	40	0		BFABMM
CCCOc1cc([O-])c(C=O)cc1Cl	ZINC000072219731	385107883	/nfs/dbraw/zinc/10/78/83/385107883.db2.gz	KSGBFNMQZIGOFP-UHFFFAOYSA-N	-1	1	214.648	2.647	40	0		BFABMM
Cc1ccc(Nc2ncc(C)c(=O)[n-]2)cc1	ZINC000408976396	385419459	/nfs/dbraw/zinc/41/94/59/385419459.db2.gz	ARRNUILTGAUTBK-UHFFFAOYSA-N	-1	1	215.256	2.543	40	0		BFABMM
CSc1ccccc1[N-]C(=O)c1cnco1	ZINC000224061893	386122669	/nfs/dbraw/zinc/12/26/69/386122669.db2.gz	XUNKOOZFIQQAJF-UHFFFAOYSA-N	-1	1	234.280	2.649	40	0		BFABMM
COc1ccc([O-])c(C(=O)c2ccc(C)cc2)c1	ZINC000001690338	175158090	/nfs/dbraw/zinc/15/80/90/175158090.db2.gz	PNMVDUDLDLWOBC-UHFFFAOYSA-N	-1	1	242.274	2.940	40	0		BFABMM
Cc1ccc(-c2n[n-]c(=S)n2C)c(C)c1	ZINC000077328792	178331556	/nfs/dbraw/zinc/33/15/56/178331556.db2.gz	ZJKTVJKFWBOCDM-UHFFFAOYSA-N	-1	1	219.313	2.762	40	0		BFABMM
Cc1ccc2nc(CCCCC(=O)[O-])[nH]c2c1	ZINC000011735083	342842900	/nfs/dbraw/zinc/84/29/00/342842900.db2.gz	JOWWRQJYXCTXTK-UHFFFAOYSA-N	-1	1	232.283	2.669	40	0		BFABMM
O=c1cc([O-])[nH]c2cc(Cl)c(Cl)cc12	ZINC000034240258	343266896	/nfs/dbraw/zinc/26/68/96/343266896.db2.gz	IRLSMEWCRFYXHM-UHFFFAOYSA-N	-1	1	230.050	2.541	40	0		BFABMM
CCCCC[C@H](C)[N-]C(=O)C(F)(F)F	ZINC000002030580	346212532	/nfs/dbraw/zinc/21/25/32/346212532.db2.gz	ZMOGSTKHQWMDST-ZETCQYMHSA-N	-1	1	211.227	2.634	40	0		BFABMM
Nc1nc(-c2ccc([O-])c(Cl)c2)cs1	ZINC000027526315	368639432	/nfs/dbraw/zinc/63/94/32/368639432.db2.gz	HRMLERQJJRGYMU-UHFFFAOYSA-N	-1	1	226.688	2.751	40	0		BFABMM
CCCCc1nc(C=CC(=O)[O-])c(Cl)[nH]1	ZINC000044201256	169025938	/nfs/dbraw/zinc/02/59/38/169025938.db2.gz	HJYFJJNOICAVAG-AATRIKPKSA-N	-1	1	228.679	2.504	40	0		BFABMM
C[C@@H](NCc1ccc(C(=O)[O-])o1)c1ccccc1	ZINC000008729696	384213033	/nfs/dbraw/zinc/21/30/33/384213033.db2.gz	HLFZFBSLTOUXDD-SNVBAGLBSA-N	-1	1	245.278	2.829	40	0		BFABMM
CCCc1cc(=O)n(-c2cccc(C)c2)[n-]1	ZINC000100070192	384614581	/nfs/dbraw/zinc/61/45/81/384614581.db2.gz	DPARVZALFKRSDG-UHFFFAOYSA-N	-1	1	216.284	2.839	40	0		BFABMM
O=c1oc2c(cc([O-])c3ccccc23)s1	ZINC000005517952	387506252	/nfs/dbraw/zinc/50/62/52/387506252.db2.gz	BHVUYDKBLZOWEY-UHFFFAOYSA-N	-1	1	218.233	2.713	40	0		BFABMM
COc1ccc(C(=O)c2cc(C)ccc2[O-])cc1	ZINC000003133979	175066114	/nfs/dbraw/zinc/06/61/14/175066114.db2.gz	KXBBVJKVRRVOSE-UHFFFAOYSA-N	-1	1	242.274	2.940	40	0		BFABMM
C[C@@H]1CCc2c(=O)oc3cc([O-])ccc3c2C1	ZINC000002035193	176239060	/nfs/dbraw/zinc/23/90/60/176239060.db2.gz	MJNLIGBZWRWBDE-MRVPVSSYSA-N	-1	1	230.263	2.623	40	0		BFABMM
Cc1c(F)cccc1-c1n[n-]c(=S)n1C	ZINC000228928198	525799318	/nfs/dbraw/zinc/79/93/18/525799318.db2.gz	MZSXLSBAZRHXBM-UHFFFAOYSA-N	-1	1	223.276	2.592	40	0		BFABMM
CN(CC(=O)[O-])Cc1cccc(Cl)c1Cl	ZINC000077253460	398255001	/nfs/dbraw/zinc/25/50/01/398255001.db2.gz	KEEPHYKWHVPMMI-UHFFFAOYSA-N	-1	1	248.109	2.510	40	0		BFABMM
CCOc1cc(Cl)c(Cl)c(C=O)c1[O-]	ZINC000004598928	342749643	/nfs/dbraw/zinc/74/96/43/342749643.db2.gz	JSGAXHIVNSHPRO-UHFFFAOYSA-N	-1	1	235.066	2.910	40	0		BFABMM
C[C@H](C[C@H]1N[C@H](C(=O)[O-])CS1)CC(C)(C)C	ZINC000035572328	343298584	/nfs/dbraw/zinc/29/85/84/343298584.db2.gz	VZWJVYMROVOSTA-UTLUCORTSA-N	-1	1	245.388	2.565	40	0		BFABMM
O=c1cc([O-])[nH]c2c(Cl)cc(Cl)cc12	ZINC000034067835	350170586	/nfs/dbraw/zinc/17/05/86/350170586.db2.gz	IYMLPNJEWQYNOK-UHFFFAOYSA-N	-1	1	230.050	2.541	40	0		BFABMM
CCCCc1cc(=O)n(-c2ccc(OC)cc2)[n-]1	ZINC000071976518	384192514	/nfs/dbraw/zinc/19/25/14/384192514.db2.gz	ACMSNYVJLSHBEO-UHFFFAOYSA-N	-1	1	246.310	2.978	40	0		BFABMM
O=[P@]([O-])(O)C1c2ccccc2-c2ccccc21	ZINC000001682479	386570089	/nfs/dbraw/zinc/57/00/89/386570089.db2.gz	IZTWMJRGKYHMCJ-UHFFFAOYSA-N	-1	1	246.202	2.934	40	0		BFABMM
CC(=O)c1cc(CC=C(C)C)c([O-])cc1O	ZINC000000481600	386606581	/nfs/dbraw/zinc/60/65/81/386606581.db2.gz	WIMBPCIHPXPPDB-UHFFFAOYSA-N	-1	1	220.268	2.809	40	0		BFABMM
Cc1ccc(SCc2cc(=O)[nH][n-]2)cc1	ZINC000016776901	388361748	/nfs/dbraw/zinc/36/17/48/388361748.db2.gz	PEMCBRHXPJEUOM-UHFFFAOYSA-N	-1	1	220.297	2.716	40	0		BFABMM
CC1=N[P@](=O)(Oc2ccccc2)[N-]C(C)=N1	ZINC000017126735	168133031	/nfs/dbraw/zinc/13/30/31/168133031.db2.gz	YESWGKOAGIEUJR-UHFFFAOYSA-N	-1	1	237.199	2.854	40	0		BFABMM
CN(C)C(=O)c1ccc(-c2ccccc2)cc1[O-]	ZINC000001621061	172388644	/nfs/dbraw/zinc/38/86/44/172388644.db2.gz	WEMUEFCEQBXZPG-UHFFFAOYSA-N	-1	1	241.290	2.761	40	0		BFABMM
CCCCC(CCCC)(C(=O)[O-])C(=O)O	ZINC000002573722	342725027	/nfs/dbraw/zinc/72/50/27/342725027.db2.gz	WUHHVDQBQZVSJV-UHFFFAOYSA-N	-1	1	216.277	2.522	40	0		BFABMM
Cc1cccc(Nc2ncc(C)c(=O)[n-]2)c1	ZINC000408979662	346357613	/nfs/dbraw/zinc/35/76/13/346357613.db2.gz	NVFMRHVQXNOQLQ-UHFFFAOYSA-N	-1	1	215.256	2.543	40	0		BFABMM
Cc1cnc(SCc2ccccc2)[n-]c1=O	ZINC000008616643	384205900	/nfs/dbraw/zinc/20/59/00/384205900.db2.gz	ORYTUXYMKSPQSW-UHFFFAOYSA-N	-1	1	232.308	2.783	40	0		BFABMM
O=C([O-])C[N@H+]1CCC[C@H]1c1ccc(Cl)cc1	ZINC000012397285	384317873	/nfs/dbraw/zinc/31/78/73/384317873.db2.gz	BHDWAQFNSFQHNI-NSHDSACASA-N	-1	1	239.702	2.562	40	0		BFABMM
O=Cc1cc(-c2ccccc2C=O)ccc1[O-]	ZINC000065341770	385097812	/nfs/dbraw/zinc/09/78/12/385097812.db2.gz	WPRXZJISRPMPMW-UHFFFAOYSA-N	-1	1	226.231	2.684	40	0		BFABMM
CC(C)COc1cc([O-])c(C=O)cc1Cl	ZINC000072219732	385107446	/nfs/dbraw/zinc/10/74/46/385107446.db2.gz	ONKXRYFVKOQEQZ-UHFFFAOYSA-N	-1	1	228.675	2.893	40	0		BFABMM
COC(=O)c1ccc([O-])c(-c2csc(C)n2)c1	ZINC000085390076	385149837	/nfs/dbraw/zinc/14/98/37/385149837.db2.gz	IYUSSILICIHNQL-UHFFFAOYSA-N	-1	1	249.291	2.611	40	0		BFABMM
O=c1cc([O-])[nH]c2c(Cl)c(Cl)ccc12	ZINC000095098196	385481519	/nfs/dbraw/zinc/48/15/19/385481519.db2.gz	HMMXGPYSWYXNNQ-UHFFFAOYSA-N	-1	1	230.050	2.541	40	0		BFABMM
Cc1cccc(C)c1NC(=O)c1cncc([O-])c1	ZINC000000807912	179044284	/nfs/dbraw/zinc/04/42/84/179044284.db2.gz	JRXNBSBAQZAXDN-UHFFFAOYSA-N	-1	1	242.278	2.656	40	0		BFABMM
Cc1ccccc1Nc1ncc(C)c(=O)[n-]1	ZINC000408981738	179308599	/nfs/dbraw/zinc/30/85/99/179308599.db2.gz	WOEMADBAKYGARY-UHFFFAOYSA-N	-1	1	215.256	2.543	40	0		BFABMM
Cc1n[n-]c(=S)n1NC/C=C/c1ccccc1	ZINC000006888571	363099677	/nfs/dbraw/zinc/09/96/77/363099677.db2.gz	RSZPZNBJXPOAIW-VMPITWQZSA-N	-1	1	246.339	2.506	40	0		BFABMM
Cc1cc(C)c(-c2cc(=O)o[n-]2)c(C)c1	ZINC000071976591	384192661	/nfs/dbraw/zinc/19/26/61/384192661.db2.gz	ROYDJGISVCOIHZ-UHFFFAOYSA-N	-1	1	203.241	2.972	40	0		BFABMM
C[C@H](NCc1ccc(C(=O)[O-])o1)c1ccccc1	ZINC000008729695	384212235	/nfs/dbraw/zinc/21/22/35/384212235.db2.gz	HLFZFBSLTOUXDD-JTQLQIEISA-N	-1	1	245.278	2.829	40	0		BFABMM
Cc1ccc(Nc2ncc(C)c(=O)[n-]2)c(C)c1	ZINC000408977423	385420217	/nfs/dbraw/zinc/42/02/17/385420217.db2.gz	DGGGKMYONQFTMD-UHFFFAOYSA-N	-1	1	229.283	2.851	40	0		BFABMM
Cc1ccc(NC(=O)Nc2ncccc2[O-])cc1	ZINC000006275999	342775747	/nfs/dbraw/zinc/77/57/47/342775747.db2.gz	RBKMIJYJWCHYNL-UHFFFAOYSA-N	-1	1	243.266	2.740	40	0		BFABMM
Cc1ccc(C)c(Nc2ncc(C)c(=O)[n-]2)c1	ZINC000408980178	346357461	/nfs/dbraw/zinc/35/74/61/346357461.db2.gz	PRPXCQGXKURSPM-UHFFFAOYSA-N	-1	1	229.283	2.851	40	0		BFABMM
COc1cc(Cl)c(Cl)c(C=O)c1[O-]	ZINC000000569342	363054946	/nfs/dbraw/zinc/05/49/46/363054946.db2.gz	MLIICOHGJAOORK-UHFFFAOYSA-N	-1	1	221.039	2.520	40	0		BFABMM
O=c1cc(Cl)nc(-c2ccccc2)[n-]1	ZINC000025492692	183258016	/nfs/dbraw/zinc/25/80/16/183258016.db2.gz	KEHAFDUNVNZVHC-UHFFFAOYSA-N	-1	1	206.632	2.503	40	0		BFABMM
O=C1Nc2ccccc2Oc2c([O-])cccc21	ZINC000077293643	386163330	/nfs/dbraw/zinc/16/33/30/386163330.db2.gz	UGUUPUTWIBQGDO-UHFFFAOYSA-N	-1	1	227.219	2.750	40	0	in-vitro	BFABMM
Cn1c(-c2n[n-]c(=S)n2C)cc2ccccc21	ZINC000228978533	527019424	/nfs/dbraw/zinc/01/94/24/527019424.db2.gz	VSITUZCSDFXJRF-UHFFFAOYSA-N	-1	1	244.323	2.636	40	0		BFABMM
Cn1c(=S)[n-]nc1-c1cnc2ccccc2c1	ZINC000228976026	527040592	/nfs/dbraw/zinc/04/05/92/527040592.db2.gz	SDBXKMPANGTJOR-UHFFFAOYSA-N	-1	1	242.307	2.693	40	0		BFABMM
Cc1ccc2ccccc2c1C[P@](=O)([O-])O	ZINC000001592240	342704938	/nfs/dbraw/zinc/70/49/38/342704938.db2.gz	IROGPQZGHLVZRV-UHFFFAOYSA-N	-1	1	236.207	2.826	40	0		BFABMM
O=C(CCc1ccccc1)c1ccc([O-])cc1O	ZINC000002556362	342785120	/nfs/dbraw/zinc/78/51/20/342785120.db2.gz	ZUKLXLKVCGZHAA-UHFFFAOYSA-N	-1	1	242.274	2.913	40	0	biogenic,in-vitro	BFABMM
C[C@H](C[C@@H]1N[C@H](C(=O)[O-])CS1)CC(C)(C)C	ZINC000035572324	343298436	/nfs/dbraw/zinc/29/84/36/343298436.db2.gz	VZWJVYMROVOSTA-KXUCPTDWSA-N	-1	1	245.388	2.565	40	0		BFABMM
CN(CC(=O)[O-])Cc1ccc(Cl)cc1Cl	ZINC000035084281	343302056	/nfs/dbraw/zinc/30/20/56/343302056.db2.gz	VVWNQYLKVAGFCO-UHFFFAOYSA-N	-1	1	248.109	2.510	40	0		BFABMM
O=Cc1cc(-c2ccc([N+](=O)[O-])cc2)ccc1[O-]	ZINC000096312857	343670028	/nfs/dbraw/zinc/67/00/28/343670028.db2.gz	KHXBGVOVAODRLK-UHFFFAOYSA-N	-1	1	243.218	2.780	40	0		BFABMM
O=C1[N-]C(=O)C(=CC=Cc2ccccc2)S1	ZINC000005351894	346615060	/nfs/dbraw/zinc/61/50/60/346615060.db2.gz	XABHYXPBBJGVRA-WIXOJMCHSA-N	-1	1	231.276	2.567	40	0		BFABMM
O=C([O-])C[N@H+]1CCC[C@@H]1c1ccc(Cl)cc1	ZINC000012397283	384315534	/nfs/dbraw/zinc/31/55/34/384315534.db2.gz	BHDWAQFNSFQHNI-LLVKDONJSA-N	-1	1	239.702	2.562	40	0		BFABMM
CCCc1cc(=O)n(-c2cccc(F)c2)[n-]1	ZINC000100407020	384639714	/nfs/dbraw/zinc/63/97/14/384639714.db2.gz	BWKDDNBPNFTEQJ-UHFFFAOYSA-N	-1	1	220.247	2.719	40	0		BFABMM
CCCc1cc(=O)n(-c2ccc(OC)cc2)[n-]1	ZINC000100431216	384639858	/nfs/dbraw/zinc/63/98/58/384639858.db2.gz	QGOQLHBCIZKTMQ-UHFFFAOYSA-N	-1	1	232.283	2.539	40	0		BFABMM
Cc1ccc(Nc2ncc(C)c(=O)[n-]2)cc1C	ZINC000408976461	134817020	/nfs/dbraw/zinc/81/70/20/134817020.db2.gz	AWBDWHMSHYLKAO-UHFFFAOYSA-N	-1	1	229.283	2.851	40	0		BFABMM
COc1ccc2nc(Cl)c([O-])cc2c1	ZINC000218693374	175229168	/nfs/dbraw/zinc/22/91/68/175229168.db2.gz	PAVRMJGYOKCEDJ-UHFFFAOYSA-N	-1	1	209.632	2.602	40	0		BFABMM
CCc1cc(=O)n(-c2ccc(Cl)cc2)[n-]1	ZINC000100407006	398249555	/nfs/dbraw/zinc/24/95/55/398249555.db2.gz	XVRHEJFKBYAOTG-UHFFFAOYSA-N	-1	1	222.675	2.843	40	0		BFABMM
C[C@@H](C[C@H]1N[C@H](C(=O)[O-])CS1)CC(C)(C)C	ZINC000035572326	343298522	/nfs/dbraw/zinc/29/85/22/343298522.db2.gz	VZWJVYMROVOSTA-GUBZILKMSA-N	-1	1	245.388	2.565	40	0		BFABMM
CCCCC[C@@H](C)[N-]C(=O)C(F)(F)F	ZINC000002030579	346212972	/nfs/dbraw/zinc/21/29/72/346212972.db2.gz	ZMOGSTKHQWMDST-SSDOTTSWSA-N	-1	1	211.227	2.634	40	0		BFABMM
CCOc1ccc(Nc2ncc(C)c(=O)[n-]2)cc1	ZINC000408979307	346357200	/nfs/dbraw/zinc/35/72/00/346357200.db2.gz	MJVRXCZZXQHUDD-UHFFFAOYSA-N	-1	1	245.282	2.633	40	0		BFABMM
O=c1c(CC2CC2)c([O-])[nH]c2cccc(F)c12	ZINC000685937495	538758958	/nfs/dbraw/zinc/75/89/58/538758958.db2.gz	ZEUHWKZXPCBPSZ-UHFFFAOYSA-N	-1	1	233.242	2.738	40	0		BFABMM
O=c1cc(-c2ccc(Br)cc2)[n-]o1	ZINC000071976563	183254160	/nfs/dbraw/zinc/25/41/60/183254160.db2.gz	YABZERPSCWKKCO-UHFFFAOYSA-N	-1	1	240.056	2.810	40	0		BFABMM
[O-]c1ccc(-c2cc(Cl)ncn2)cc1F	ZINC000038580365	183264874	/nfs/dbraw/zinc/26/48/74/183264874.db2.gz	HDYMWFBAPTZJMS-UHFFFAOYSA-N	-1	1	224.622	2.642	40	0		BFABMM
[O-]c1ccc(Cl)cc1-c1ccncn1	ZINC000032501264	183271915	/nfs/dbraw/zinc/27/19/15/183271915.db2.gz	STCSDXZYGXMZDV-UHFFFAOYSA-N	-1	1	206.632	2.503	40	0		BFABMM
C[C@H](C[C@@H]1N[C@@H](C(=O)[O-])CS1)CC(C)(C)C	ZINC000105536057	384790578	/nfs/dbraw/zinc/79/05/78/384790578.db2.gz	VZWJVYMROVOSTA-OPRDCNLKSA-N	-1	1	245.388	2.565	40	0		BFABMM
C[C@@H](C[C@@H]1N[C@H](C(=O)[O-])CS1)CC(C)(C)C	ZINC000035572322	175767239	/nfs/dbraw/zinc/76/72/39/175767239.db2.gz	VZWJVYMROVOSTA-LPEHRKFASA-N	-1	1	245.388	2.565	40	0		BFABMM
Cn1c(=S)[n-]nc1-c1cc2ccccc2[nH]1	ZINC000228980249	527040446	/nfs/dbraw/zinc/04/04/46/527040446.db2.gz	MTQQTEXUDSLNPZ-UHFFFAOYSA-N	-1	1	230.296	2.626	40	0		BFABMM
O=c1cc([O-])[nH]c2c(Cl)ccc(Cl)c12	ZINC000002551996	342723724	/nfs/dbraw/zinc/72/37/24/342723724.db2.gz	XFJWQXAGOXFCIL-UHFFFAOYSA-N	-1	1	230.050	2.541	40	0		BFABMM
CCCCOc1ccc(-c2nnco2)c([O-])c1	ZINC000005420524	342763626	/nfs/dbraw/zinc/76/36/26/342763626.db2.gz	TYICXRFCFOVHSR-UHFFFAOYSA-N	-1	1	234.255	2.621	40	0		BFABMM
O=C(c1ccccc1)c1c[n-]c2ccccc2c1=O	ZINC000038878872	349261036	/nfs/dbraw/zinc/26/10/36/349261036.db2.gz	WNJRGBVVERKHJH-UHFFFAOYSA-N	-1	1	249.269	2.759	40	0		BFABMM
CN(C)[C@@H](C(=O)[O-])c1ccc(Cl)cc1Cl	ZINC000037358445	350361948	/nfs/dbraw/zinc/36/19/48/350361948.db2.gz	GAIZNJJLEZFCPM-SECBINFHSA-N	-1	1	248.109	2.681	40	0		BFABMM
Cc1ccc2c(c1)sc1n[n-]c(=S)n21	ZINC000017107701	355884012	/nfs/dbraw/zinc/88/40/12/355884012.db2.gz	PNCWBLPFJAQSMI-UHFFFAOYSA-N	-1	1	221.310	2.915	40	0		BFABMM
Nc1c([O-])c(Cl)cc(Cl)c1Cl	ZINC000001683622	181670331	/nfs/dbraw/zinc/67/03/31/181670331.db2.gz	QQDKXJSYZGJGKJ-UHFFFAOYSA-N	-1	1	212.463	2.935	40	0		BFABMM
CN(CC(=O)[O-])Cc1cc(Cl)ccc1Cl	ZINC000076561743	384057467	/nfs/dbraw/zinc/05/74/67/384057467.db2.gz	ATCFEBMADOJMFO-UHFFFAOYSA-N	-1	1	248.109	2.510	40	0		BFABMM
CCc1ccc(-c2n[n-]c(=S)n2C)cc1	ZINC000077328786	388652575	/nfs/dbraw/zinc/65/25/75/388652575.db2.gz	ZIMJUHKLOGXFKE-UHFFFAOYSA-N	-1	1	219.313	2.707	40	0		BFABMM
CCOC(=O)c1cc2oc(Cl)cc2[n-]1	ZINC000033414760	170294741	/nfs/dbraw/zinc/29/47/41/170294741.db2.gz	BSIIENSVDCHCBF-UHFFFAOYSA-N	-1	1	213.620	2.591	40	0		BFABMM
CCCc1cc(=O)n(-c2ccc(OC)cc2)[n-]1	ZINC000100407026	398249566	/nfs/dbraw/zinc/24/95/66/398249566.db2.gz	NSNYQGDWABKNHN-UHFFFAOYSA-N	-1	1	232.283	2.588	40	0		BFABMM
O=C([O-])c1cccc2nc(-c3ccco3)[nH]c21	ZINC000006740848	342782016	/nfs/dbraw/zinc/78/20/16/342782016.db2.gz	PJIHCVZPLGUTGB-UHFFFAOYSA-N	-1	1	228.207	2.521	40	0		BFABMM
Cc1ccccc1S(=O)(=O)[N-]c1ccccc1	ZINC000003159797	179315001	/nfs/dbraw/zinc/31/50/01/179315001.db2.gz	KLWUWNHLZITTHU-UHFFFAOYSA-N	-1	1	247.319	2.796	40	0		BFABMM
CC1(C)COC(C=C([O-])c2ccccc2F)=N1	ZINC000101134523	191064357	/nfs/dbraw/zinc/06/43/57/191064357.db2.gz	FFJAYMJPIXZMNT-UHFFFAOYSA-N	-1	1	235.258	2.606	40	0		BFABMM
CC(=O)c1ccc([O-])c(CC=C(C)C)c1O	ZINC000013108272	355846216	/nfs/dbraw/zinc/84/62/16/355846216.db2.gz	HUEWXRMYZUGMME-UHFFFAOYSA-N	-1	1	220.268	2.809	40	0		BFABMM
O=c1cc([O-])cc(/C=C/c2ccccc2)o1	ZINC000015782989	538877736	/nfs/dbraw/zinc/87/77/36/538877736.db2.gz	LGSQMZHPXAWUAT-VOTSOKGWSA-N	-1	1	214.220	2.516	40	0		BFABMM
CC(C)Oc1cc([O-])c(C=O)cc1Cl	ZINC000072219730	385107568	/nfs/dbraw/zinc/10/75/68/385107568.db2.gz	JZHIEJXVRXDPHK-UHFFFAOYSA-N	-1	1	214.648	2.645	40	0		BFABMM
COCCn1c(=S)[n-]nc1-c1ccc(C)cc1	ZINC000004937103	385172778	/nfs/dbraw/zinc/17/27/78/385172778.db2.gz	RJCGGRXLPYZHPT-UHFFFAOYSA-N	-1	1	249.339	2.563	40	0		BFABMM
CCSc1nc(N)c(-c2ccccc2)c(=O)[n-]1	ZINC000409206045	385510033	/nfs/dbraw/zinc/51/00/33/385510033.db2.gz	UVAWAYKOQXCCIG-UHFFFAOYSA-N	-1	1	247.323	2.543	40	0		BFABMM
Cc1ccc(CC(=O)c2ccc([O-])cc2O)cc1	ZINC000038875187	343380199	/nfs/dbraw/zinc/38/01/99/343380199.db2.gz	QWJBLSOLPSJDRG-UHFFFAOYSA-N	-1	1	242.274	2.832	40	0		BFABMM
S=c1[n-]nc(Cc2ccccc2)c(=S)[nH]1	ZINC000006575289	183315349	/nfs/dbraw/zinc/31/53/49/183315349.db2.gz	LJIJCOCWWHDFLK-UHFFFAOYSA-N	-1	1	235.337	2.788	40	0		BFABMM
S=C([S-])Nc1ccc(Cl)cc1	ZINC000005841343	183312395	/nfs/dbraw/zinc/31/23/95/183312395.db2.gz	LVWPRQISBKYNTI-UHFFFAOYSA-N	-1	1	203.719	2.967	40	0		BFABMM
CC(C)Cc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000100003524	384607206	/nfs/dbraw/zinc/60/72/06/384607206.db2.gz	LJDUCEPUSRSKNZ-UHFFFAOYSA-N	-1	1	216.284	2.776	40	0		BFABMM
COCCn1c(=S)[n-]nc1-c1ccccc1C	ZINC000004993931	385176258	/nfs/dbraw/zinc/17/62/58/385176258.db2.gz	HONQSCMTKRVLCS-UHFFFAOYSA-N	-1	1	249.339	2.563	40	0		BFABMM
Cc1cc(C)c(Nc2nc(C)cc(=O)[n-]2)c(C)c1	ZINC000005625871	385237641	/nfs/dbraw/zinc/23/76/41/385237641.db2.gz	VCBJLNMIYVXJQV-UHFFFAOYSA-N	-1	1	243.310	2.747	40	0		BFABMM
Cc1cc(C)cc(Nc2ncc(C)c(=O)[n-]2)c1	ZINC000408976353	134816987	/nfs/dbraw/zinc/81/69/87/134816987.db2.gz	AMWPVVRGTBJUOV-UHFFFAOYSA-N	-1	1	229.283	2.851	40	0		BFABMM
COc1ccccc1NC(=O)c1ccccc1[O-]	ZINC000003210964	175336831	/nfs/dbraw/zinc/33/68/31/175336831.db2.gz	TXTYCRDSEDLUKI-UHFFFAOYSA-N	-1	1	243.262	2.653	40	0		BFABMM
CCOC(=N)c1ccc([O-])c(Br)c1	ZINC000228918348	520392475	/nfs/dbraw/zinc/39/24/75/520392475.db2.gz	BQRKYJSCWZJUKP-UHFFFAOYSA-N	-1	1	244.088	2.517	40	0		BFABMM
O=C([N-]C1CCCCCCC1)C(F)(F)F	ZINC000005290030	182114381	/nfs/dbraw/zinc/11/43/81/182114381.db2.gz	RBCKCODVUGYNGC-UHFFFAOYSA-N	-1	1	223.238	2.778	40	0		BFABMM
Cc1c[nH]nc1-c1ccc([O-])c(Cl)c1	ZINC000085393654	385159674	/nfs/dbraw/zinc/15/96/74/385159674.db2.gz	TVTKUPPBRJAQBC-UHFFFAOYSA-N	-1	1	208.648	2.744	40	0		BFABMM
CC(=O)c1cc(C(F)(F)F)c(F)cc1[O-]	ZINC000238129135	387601167	/nfs/dbraw/zinc/60/11/67/387601167.db2.gz	AMSNPCXXIVTJRR-UHFFFAOYSA-N	-1	1	222.137	2.753	40	0		BFABMM
CCc1ccc(CNn2c(C)n[n-]c2=S)cc1	ZINC000017744322	523949114	/nfs/dbraw/zinc/94/91/14/523949114.db2.gz	UIAGNDHDIWXRCH-UHFFFAOYSA-N	-1	1	248.355	2.555	40	0		BFABMM
CC(C)(C)NC(=O)c1cc(Cl)ccc1[O-]	ZINC000001689021	342709195	/nfs/dbraw/zinc/70/91/95/342709195.db2.gz	GBYGXICIRDRNPE-UHFFFAOYSA-N	-1	1	227.691	2.574	40	0		BFABMM
Cc1ccc(C)c(CSc2nccc(=O)[n-]2)c1	ZINC000016285071	342909053	/nfs/dbraw/zinc/90/90/53/342909053.db2.gz	PZKLWNISLYRDLV-UHFFFAOYSA-N	-1	1	246.335	2.679	40	0		BFABMM
CC(C)c1nc2ccc(CCC(=O)[O-])cc2[nH]1	ZINC000036197898	343312266	/nfs/dbraw/zinc/31/22/66/343312266.db2.gz	XCFGVEWWWGJKLE-UHFFFAOYSA-N	-1	1	232.283	2.704	40	0		BFABMM
Cc1ccccc1C(=O)c1cc(O)ccc1[O-]	ZINC000001613565	179253234	/nfs/dbraw/zinc/25/32/34/179253234.db2.gz	WKOYCFOVGWYSII-UHFFFAOYSA-N	-1	1	228.247	2.637	40	0		BFABMM
CCc1c([O-])[nH]c2cccc(Cl)c2c1=O	ZINC000685936968	538759037	/nfs/dbraw/zinc/75/90/37/538759037.db2.gz	FMPVKWXUXVHSND-UHFFFAOYSA-N	-1	1	223.659	2.862	40	0		BFABMM
[O-]c1ccc(-c2ccnc(Cl)n2)cc1F	ZINC000038580135	183264732	/nfs/dbraw/zinc/26/47/32/183264732.db2.gz	RNWBSDKLASMEPP-UHFFFAOYSA-N	-1	1	224.622	2.642	40	0		BFABMM
O=c1[n-]nc(-c2ccccc2)c(Cl)c1Cl	ZINC000008614774	384205312	/nfs/dbraw/zinc/20/53/12/384205312.db2.gz	HDTOVDHFTBJJLV-UHFFFAOYSA-N	-1	1	241.077	2.744	40	0		BFABMM
Clc1nccc2[nH]c(-c3ccco3)nc21	ZINC000096311634	384880292	/nfs/dbraw/zinc/88/02/92/384880292.db2.gz	AYFQWQFVNWHFJV-UHFFFAOYSA-N	-1	1	219.631	2.871	40	0		BFABMM
O=C1[N-]C(=S)C(=C2CCCCC2)S1	ZINC000032598105	385173884	/nfs/dbraw/zinc/17/38/84/385173884.db2.gz	QVMJMLWNHQQIPI-UHFFFAOYSA-N	-1	1	213.327	2.988	40	0		BFABMM
Fc1ccc([S-])c(CN2CCSCC2)c1	ZINC000095738816	387004896	/nfs/dbraw/zinc/00/48/96/387004896.db2.gz	ZNFSUHTZHDGALY-UHFFFAOYSA-N	-1	1	243.372	2.663	40	0		BFABMM