smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)c2coc3ccc([O-])cc23)o1	ZINC000000036635	188272147	/nfs/dbraw/zinc/27/21/47/188272147.db2.gz	SVMWMLVXPSQLAU-UHFFFAOYSA-N	-1	3	242.230	3.271	40	0		BGABHM
Nc1ccc(/C=C/c2ccc([O-])cc2)cc1	ZINC000000156552	342678181	/nfs/dbraw/zinc/67/81/81/342678181.db2.gz	HGDVTCNLNRCTHW-OWOJBTEDSA-N	-1	3	211.264	3.145	40	0		BGABHM
CC(=O)Nc1cc(-c2ccccc2)ccc1[O-]	ZINC000000319638	187298747	/nfs/dbraw/zinc/29/87/47/187298747.db2.gz	ODBZGVNPNRYIIU-UHFFFAOYSA-N	-1	3	227.263	3.018	40	0		BGABHM
Cc1cccc(-c2nc3cc(N)ccc3o2)c1[O-]	ZINC000000570186	346420171	/nfs/dbraw/zinc/42/01/71/346420171.db2.gz	OCWBIHIBSFTWAG-UHFFFAOYSA-N	-1	3	240.262	3.091	40	0		BGABHM
CC1(C)Cc2oc3ccc([O-])cc3c2C(=O)C1	ZINC000001580598	383907247	/nfs/dbraw/zinc/90/72/47/383907247.db2.gz	YYFRXKPQSHNVLY-UHFFFAOYSA-N	-1	3	230.263	3.294	40	0		BGABHM
CCCCN(CCCC)C(=O)c1ccccc1[O-]	ZINC000001592234	383909719	/nfs/dbraw/zinc/90/97/19/383909719.db2.gz	ZQQUEKSGSWSLKF-UHFFFAOYSA-N	-1	3	249.354	3.435	40	0		BGABHM
[O-]c1cc(F)ccc1-c1ccc(F)cc1	ZINC000001595361	363321246	/nfs/dbraw/zinc/32/12/46/363321246.db2.gz	PDQHFXZZJSNFBS-UHFFFAOYSA-N	-1	3	206.191	3.337	40	0		BGABHM
CCC(=O)c1ccc2ccccc2c1[O-]	ZINC000001667321	168257768	/nfs/dbraw/zinc/25/77/68/168257768.db2.gz	MAGSBALYCXBYSK-UHFFFAOYSA-N	-1	3	200.237	3.138	40	0		BGABHM
CC(C)C(=O)c1ccc2ccccc2c1[O-]	ZINC000001667322	346462912	/nfs/dbraw/zinc/46/29/12/346462912.db2.gz	OKVRHGVPCKGTOC-UHFFFAOYSA-N	-1	3	214.264	3.384	40	0		BGABHM
CCOC(=O)Nc1cc2ccccc2cc1[O-]	ZINC000001668635	170243835	/nfs/dbraw/zinc/24/38/35/170243835.db2.gz	GCPQCMSYWBXGDH-UHFFFAOYSA-N	-1	3	231.251	3.114	40	0		BGABHM
CC(C)C([O-])(C(F)(F)Cl)C(F)(F)Cl	ZINC000001675535	342708180	/nfs/dbraw/zinc/70/81/80/342708180.db2.gz	LJUWTRGBYLNSCR-UHFFFAOYSA-N	-1	3	243.027	3.037	40	0		BGABHM
CN(C)C(=O)c1cccc(C2CCCCC2)c1[O-]	ZINC000001683547	172391186	/nfs/dbraw/zinc/39/11/86/172391186.db2.gz	RDCYXGSCFGHKLY-UHFFFAOYSA-N	-1	3	247.338	3.142	40	0		BGABHM
Cc1cccc(Cc2cccc(C)c2O)c1[O-]	ZINC000001760427	322810679	/nfs/dbraw/zinc/81/06/79/322810679.db2.gz	XACVRCGRFRDJTE-UHFFFAOYSA-N	-1	3	228.291	3.305	40	0		BGABHM
O=C1O/C(=C\c2ccc([O-])cc2)c2ccccc21	ZINC000002043920	383946506	/nfs/dbraw/zinc/94/65/06/383946506.db2.gz	VNRRBJHHWHILFP-ZROIWOOFSA-N	-1	3	238.242	3.061	40	0		BGABHM
O=c1[n-]c2c(o1)c(Cl)cc(Cl)c2Cl	ZINC000004536395	342748944	/nfs/dbraw/zinc/74/89/44/342748944.db2.gz	DEUSSOTUEGORRC-UHFFFAOYSA-N	-1	3	238.457	3.081	40	0		BGABHM
[O-]c1c(Cl)c(Cl)c(O)c2c1CCCC2	ZINC000005439167	188277676	/nfs/dbraw/zinc/27/76/76/188277676.db2.gz	VLJRBJNOZLTGRU-UHFFFAOYSA-N	-1	3	233.094	3.283	40	0		BGABHM
O=Cc1c(=O)c2ccccc2[n-]c1-c1ccccc1	ZINC000005479739	384118978	/nfs/dbraw/zinc/11/89/78/384118978.db2.gz	ZQEGAPPIYYSYCW-UHFFFAOYSA-N	-1	3	249.269	3.008	40	0		BGABHM
O=N[N-]c1c2ccccc2nc2c1CCCC2	ZINC000005939853	384138352	/nfs/dbraw/zinc/13/83/52/384138352.db2.gz	UAVPCKXZRFJPTA-UHFFFAOYSA-N	-1	3	227.267	3.207	40	0		BGABHM
O=N[N-]c1nc2c(cccc2Cl)s1	ZINC000006567291	384158430	/nfs/dbraw/zinc/15/84/30/384158430.db2.gz	RDPNJSYKDQFRMJ-UHFFFAOYSA-N	-1	3	213.649	3.043	40	0		BGABHM
S=C1CC(N2CCCC2)=Nc2ccccc2[N-]1	ZINC000006576143	342779562	/nfs/dbraw/zinc/77/95/62/342779562.db2.gz	TZIIJYDOVXDETG-UHFFFAOYSA-N	-1	3	245.351	3.176	40	0		BGABHM
[O-]c1cccc(C2=Nc3ccccc3NCC2)c1	ZINC000006732135	183287356	/nfs/dbraw/zinc/28/73/56/183287356.db2.gz	JBYLMCZNJRMUCA-UHFFFAOYSA-N	-1	3	238.290	3.329	40	0		BGABHM
CCCCc1ccc(Nc2nc([O-])cs2)cc1	ZINC000006869030	169021615	/nfs/dbraw/zinc/02/16/15/169021615.db2.gz	HUURRVJKWYOHIZ-UHFFFAOYSA-N	-1	3	248.351	3.071	40	0		BGABHM
Cc1cccc2nc(-c3cc(N)ccc3[O-])oc21	ZINC000008703355	179228562	/nfs/dbraw/zinc/22/85/62/179228562.db2.gz	UXSOWZAOWWNDSL-UHFFFAOYSA-N	-1	3	240.262	3.091	40	0		BGABHM
Cc1cccc2nc(-c3ccc(N)cc3[O-])oc21	ZINC000008703357	179228659	/nfs/dbraw/zinc/22/86/59/179228659.db2.gz	GBEPAPURJXCXKU-UHFFFAOYSA-N	-1	3	240.262	3.091	40	0		BGABHM
COc1ccc2cc(C)c(=S)[n-]c2c1	ZINC000013534403	175224151	/nfs/dbraw/zinc/22/41/51/175224151.db2.gz	MNNMKKIMRCFSPH-UHFFFAOYSA-N	-1	3	205.282	3.214	40	0		BGABHM
Cc1ccc(C)c2[n-]c(=S)c(C)cc12	ZINC000013535248	178278368	/nfs/dbraw/zinc/27/83/68/178278368.db2.gz	MUOFGBYOARVPDT-UHFFFAOYSA-N	-1	3	203.310	3.449	40	0		BGABHM
S=c1ccc(-c2nc3ccccc3[n-]2)c[nH]1	ZINC000013535273	183315010	/nfs/dbraw/zinc/31/50/10/183315010.db2.gz	VBCMZOFIOAWFCT-UHFFFAOYSA-N	-1	3	227.292	3.287	40	0		BGABHM
Cc1cc2cc(C)c(=S)[n-]c2cc1C	ZINC000013535564	178294353	/nfs/dbraw/zinc/29/43/53/178294353.db2.gz	MQSZDHIPVZBWFD-UHFFFAOYSA-N	-1	3	203.310	3.449	40	0		BGABHM
CC(C)(C)OC(=O)n1ccc2cccc([O-])c21	ZINC000014984967	347052499	/nfs/dbraw/zinc/05/24/99/347052499.db2.gz	AXJXBZZOZPYABA-UHFFFAOYSA-N	-1	3	233.267	3.130	40	0		BGABHM
Cc1c2sc(N)nc2c2ccccc2c1[O-]	ZINC000016249765	344298041	/nfs/dbraw/zinc/29/80/41/344298041.db2.gz	RMVGXVZNNGLSBJ-UHFFFAOYSA-N	-1	3	230.292	3.046	40	0		BGABHM
O=Cc1cc(-c2cccc(F)c2)ccc1[O-]	ZINC000016946426	388371477	/nfs/dbraw/zinc/37/14/77/388371477.db2.gz	GDNZOKFSUVWUNJ-UHFFFAOYSA-N	-1	3	216.211	3.011	40	0		BGABHM
Cc1ccc(-c2ccc([O-])c(C=O)c2)cc1	ZINC000016946474	178325144	/nfs/dbraw/zinc/32/51/44/178325144.db2.gz	NIUKPAZTVBWHAG-UHFFFAOYSA-N	-1	3	212.248	3.180	40	0		BGABHM
Cc1cccc(-c2ccc([O-])c(C=O)c2)c1	ZINC000016946477	362958322	/nfs/dbraw/zinc/95/83/22/362958322.db2.gz	QSMVMIFVLACLJD-UHFFFAOYSA-N	-1	3	212.248	3.180	40	0		BGABHM
O=Cc1cc(-c2cnc3ccccc3c2)ccc1[O-]	ZINC000016946484	385496172	/nfs/dbraw/zinc/49/61/72/385496172.db2.gz	FSYGKWZPGBKGGP-UHFFFAOYSA-N	-1	3	249.269	3.420	40	0		BGABHM
Cc1ccccc1-c1ccc([O-])c(C=O)c1	ZINC000016946700	179235400	/nfs/dbraw/zinc/23/54/00/179235400.db2.gz	BZEDKBRMRLPODN-UHFFFAOYSA-N	-1	3	212.248	3.180	40	0		BGABHM
O=Cc1cc(-c2ccccc2F)ccc1[O-]	ZINC000016946703	388371327	/nfs/dbraw/zinc/37/13/27/388371327.db2.gz	PQOPUASUCLQCQV-UHFFFAOYSA-N	-1	3	216.211	3.011	40	0		BGABHM
O=c1c(Cl)c[n-]c2c(Cl)cc(Cl)cc12	ZINC000019722133	342954584	/nfs/dbraw/zinc/95/45/84/342954584.db2.gz	CWRSVQKGDURCGF-UHFFFAOYSA-N	-1	3	248.496	3.488	40	0		BGABHM
[O-]c1c(Cl)cc(Cc2ccccc2)cc1CO	ZINC000030714683	183161187	/nfs/dbraw/zinc/16/11/87/183161187.db2.gz	KHOBDQZSASKNES-UHFFFAOYSA-N	-1	3	248.709	3.129	40	0		BGABHM
O=Nc1ccc([O-])cc1Cc1ccccc1	ZINC000031659694	385095426	/nfs/dbraw/zinc/09/54/26/385095426.db2.gz	FMWLCAMRQYFXAU-UHFFFAOYSA-N	-1	3	213.236	3.381	40	0		BGABHM
[O-]c1ccc(Cl)c(-c2ccccn2)c1	ZINC000032914824	183271357	/nfs/dbraw/zinc/27/13/57/183271357.db2.gz	RVFNHGZPLJICBP-UHFFFAOYSA-N	-1	3	205.644	3.108	40	0		BGABHM
CCOc1ccc(-c2ccc([O-])c(C=O)c2)cc1	ZINC000038845225	372789494	/nfs/dbraw/zinc/78/94/94/372789494.db2.gz	ORJQOGXKTXPJPL-UHFFFAOYSA-N	-1	3	242.274	3.270	40	0		BGABHM
CC(C)(C)c1ccc(Br)c([O-])c1	ZINC000039208717	343387425	/nfs/dbraw/zinc/38/74/25/343387425.db2.gz	KSYHPGHAMBDJLG-UHFFFAOYSA-N	-1	3	229.117	3.452	40	0		BGABHM
[O-]c1ccccc1C(F)(F)C(F)(F)F	ZINC000039617897	350340713	/nfs/dbraw/zinc/34/07/13/350340713.db2.gz	WABAMLKVNCXKKV-UHFFFAOYSA-N	-1	3	212.117	3.046	40	0		BGABHM
Nc1cc(-c2ccccc2)cc(Cl)c1[O-]	ZINC000040538078	384574159	/nfs/dbraw/zinc/57/41/59/384574159.db2.gz	UKZMUWXXHISLDM-UHFFFAOYSA-N	-1	3	219.671	3.295	40	0		BGABHM
Nc1cc(Cc2ccccc2)cc(Cl)c1[O-]	ZINC000040538080	342969461	/nfs/dbraw/zinc/96/94/61/342969461.db2.gz	BNUQMEHRZXHFMO-UHFFFAOYSA-N	-1	3	233.698	3.219	40	0		BGABHM
O=c1c(Cl)c[n-]c2cc(Cl)cc(Cl)c21	ZINC000041702151	355885971	/nfs/dbraw/zinc/88/59/71/355885971.db2.gz	OVAYJLLUYRWGRJ-UHFFFAOYSA-N	-1	3	248.496	3.488	40	0		BGABHM
CC(C)Oc1c([O-])cc(F)cc1Br	ZINC000042750084	167284669	/nfs/dbraw/zinc/28/46/69/167284669.db2.gz	AEQOJSGAXJOPBR-UHFFFAOYSA-N	-1	3	249.079	3.081	40	0		BGABHM
COc1ccc(-c2ccc([O-])c(C=O)c2)cc1F	ZINC000059085623	175034531	/nfs/dbraw/zinc/03/45/31/175034531.db2.gz	HSDKFUBAWDOUBS-UHFFFAOYSA-N	-1	3	246.237	3.019	40	0		BGABHM
[O-]c1cc(Br)cc2ccccc12	ZINC000062721923	183257012	/nfs/dbraw/zinc/25/70/12/183257012.db2.gz	QSAZQMOSZQCHHU-UHFFFAOYSA-N	-1	3	223.069	3.308	40	0		BGABHM
CC(C)(C)c1ccc(-c2nc(Cl)n[n-]2)cc1	ZINC000064875220	259312929	/nfs/dbraw/zinc/31/29/29/259312929.db2.gz	IEWJJFCOELROEX-UHFFFAOYSA-N	-1	3	235.718	3.423	40	0		BGABHM
FC(F)(F)c1cccc(-c2nc(Cl)n[n-]2)c1	ZINC000064875235	259313104	/nfs/dbraw/zinc/31/31/04/259313104.db2.gz	NCNSSYYRQZAYKJ-UHFFFAOYSA-N	-1	3	247.607	3.144	40	0		BGABHM
Cc1cccc(-c2ccc([O-])c(C=O)c2)c1C	ZINC000065341779	385100039	/nfs/dbraw/zinc/10/00/39/385100039.db2.gz	BFAIHYWXELCSGX-UHFFFAOYSA-N	-1	3	226.275	3.489	40	0		BGABHM
CCc1ccc(-c2ccc([O-])c(C=O)c2)cc1	ZINC000065341785	385098970	/nfs/dbraw/zinc/09/89/70/385098970.db2.gz	HJVRBIFZCSMSQJ-UHFFFAOYSA-N	-1	3	226.275	3.434	40	0		BGABHM
Cc1ccc(-c2ccc([O-])c(C=O)c2)c(C)c1	ZINC000065341788	178325656	/nfs/dbraw/zinc/32/56/56/178325656.db2.gz	KXLQKECTCWDNGK-UHFFFAOYSA-N	-1	3	226.275	3.489	40	0		BGABHM
Cc1cc(C)cc(-c2ccc([O-])c(C=O)c2)c1	ZINC000065341791	385099815	/nfs/dbraw/zinc/09/98/15/385099815.db2.gz	WFLVPLYBHUXMGY-UHFFFAOYSA-N	-1	3	226.275	3.489	40	0		BGABHM
Cc1ccc(-c2ccc([O-])c(C=O)c2)c(F)c1	ZINC000065341809	178324950	/nfs/dbraw/zinc/32/49/50/178324950.db2.gz	QDQORVOTZUCQMG-UHFFFAOYSA-N	-1	3	230.238	3.319	40	0		BGABHM
Cc1ccc(F)c(-c2ccc([O-])c(C=O)c2)c1	ZINC000065341812	385096045	/nfs/dbraw/zinc/09/60/45/385096045.db2.gz	UKTQCSCPACAXJK-UHFFFAOYSA-N	-1	3	230.238	3.319	40	0		BGABHM
Cc1ccc(-c2ccc([O-])c(C=O)c2)cc1F	ZINC000065341818	178325841	/nfs/dbraw/zinc/32/58/41/178325841.db2.gz	TYHLUSIDMLDXAU-UHFFFAOYSA-N	-1	3	230.238	3.319	40	0		BGABHM
Cc1cc(-c2ccc([O-])c(C=O)c2)ccc1F	ZINC000065341821	385094648	/nfs/dbraw/zinc/09/46/48/385094648.db2.gz	AZGDPIQJPACRFU-UHFFFAOYSA-N	-1	3	230.238	3.319	40	0		BGABHM
Cc1ccc(F)cc1-c1ccc([O-])c(C=O)c1	ZINC000065341824	385094531	/nfs/dbraw/zinc/09/45/31/385094531.db2.gz	GQZQNOYOHNSIMP-UHFFFAOYSA-N	-1	3	230.238	3.319	40	0		BGABHM
O=Cc1cc(-c2ccc(F)cc2F)ccc1[O-]	ZINC000065341849	385095638	/nfs/dbraw/zinc/09/56/38/385095638.db2.gz	QPNOPMDDTQEIIG-UHFFFAOYSA-N	-1	3	234.201	3.150	40	0		BGABHM
O=Cc1cc(-c2ccc(F)c(F)c2)ccc1[O-]	ZINC000065341852	385095651	/nfs/dbraw/zinc/09/56/51/385095651.db2.gz	ALPKTYLIYCRWIA-UHFFFAOYSA-N	-1	3	234.201	3.150	40	0		BGABHM
O=Cc1cc(-c2cc(F)cc(F)c2)ccc1[O-]	ZINC000065341855	385095109	/nfs/dbraw/zinc/09/51/09/385095109.db2.gz	YZAVZGLOTCSVJX-UHFFFAOYSA-N	-1	3	234.201	3.150	40	0		BGABHM
O=Cc1cc(-c2cccc(F)c2F)ccc1[O-]	ZINC000065341858	385094931	/nfs/dbraw/zinc/09/49/31/385094931.db2.gz	AMOKZVNBUSQOPF-UHFFFAOYSA-N	-1	3	234.201	3.150	40	0		BGABHM
O=Cc1cc(-c2cc(F)ccc2F)ccc1[O-]	ZINC000065341864	385096615	/nfs/dbraw/zinc/09/66/15/385096615.db2.gz	WXXMNNBMJQENSQ-UHFFFAOYSA-N	-1	3	234.201	3.150	40	0		BGABHM
CC(=O)c1cccc(-c2ccc([O-])c(C=O)c2)c1	ZINC000065341867	385095305	/nfs/dbraw/zinc/09/53/05/385095305.db2.gz	SIUXQJHACIIVMO-UHFFFAOYSA-N	-1	3	240.258	3.074	40	0		BGABHM
COc1ccc(C)cc1-c1ccc([O-])c(C=O)c1	ZINC000065341889	175072435	/nfs/dbraw/zinc/07/24/35/175072435.db2.gz	ZDXOXQUTYJUCQB-UHFFFAOYSA-N	-1	3	242.274	3.189	40	0		BGABHM
COc1ccc(-c2ccc([O-])c(C=O)c2)c(C)c1	ZINC000065341892	175034040	/nfs/dbraw/zinc/03/40/40/175034040.db2.gz	KLQMEDQFNREGIS-UHFFFAOYSA-N	-1	3	242.274	3.189	40	0		BGABHM
COc1ccc(-c2ccc([O-])c(C=O)c2)cc1C	ZINC000065341895	175034014	/nfs/dbraw/zinc/03/40/14/175034014.db2.gz	MBSXPMFJWZHRBW-UHFFFAOYSA-N	-1	3	242.274	3.189	40	0		BGABHM
COc1cccc(-c2ccc([O-])c(C=O)c2)c1F	ZINC000065341911	175234309	/nfs/dbraw/zinc/23/43/09/175234309.db2.gz	ALVVITAAHIECLR-UHFFFAOYSA-N	-1	3	246.237	3.019	40	0		BGABHM
COc1ccc(-c2ccc([O-])c(C=O)c2)c(F)c1	ZINC000065341914	175034578	/nfs/dbraw/zinc/03/45/78/175034578.db2.gz	OVCQBCNOHSTCJT-UHFFFAOYSA-N	-1	3	246.237	3.019	40	0		BGABHM
COc1ccc(F)cc1-c1ccc([O-])c(C=O)c1	ZINC000065341925	175127429	/nfs/dbraw/zinc/12/74/29/175127429.db2.gz	GCIQPYDFWHRVJN-UHFFFAOYSA-N	-1	3	246.237	3.019	40	0		BGABHM
S=c1ccc2cccc(Br)c2[n-]1	ZINC000072207222	259315182	/nfs/dbraw/zinc/31/51/82/259315182.db2.gz	SPBAVPOGGHVTCW-UHFFFAOYSA-N	-1	3	240.125	3.286	40	0		BGABHM
S=c1ccc2ccc(Br)cc2[n-]1	ZINC000072207223	259315231	/nfs/dbraw/zinc/31/52/31/259315231.db2.gz	WDDHTQYFGMUJKC-UHFFFAOYSA-N	-1	3	240.125	3.286	40	0		BGABHM
S=c1ccc2cc(Br)ccc2[n-]1	ZINC000072207224	259315069	/nfs/dbraw/zinc/31/50/69/259315069.db2.gz	DBZZBJAXNKLJCF-UHFFFAOYSA-N	-1	3	240.125	3.286	40	0		BGABHM
S=c1ccc2c(Br)cccc2[n-]1	ZINC000072207225	259315135	/nfs/dbraw/zinc/31/51/35/259315135.db2.gz	LKXAXGCJCDQSIS-UHFFFAOYSA-N	-1	3	240.125	3.286	40	0		BGABHM
O=c1cc(-c2ccccc2Cl)[nH]c(=S)[n-]1	ZINC000084122966	345922119	/nfs/dbraw/zinc/92/21/19/345922119.db2.gz	OOWYWUNUHUVIIR-UHFFFAOYSA-N	-1	3	238.699	3.165	40	0		BGABHM
CC(C)(C)OC(=O)N1CCCc2c([O-])cccc21	ZINC000085210639	384927862	/nfs/dbraw/zinc/92/78/62/384927862.db2.gz	IQSVBPWPSPPZPM-UHFFFAOYSA-N	-1	3	249.310	3.080	40	0		BGABHM
Cc1cc2c3ccccc3[nH]c2c(C=O)c1[O-]	ZINC000085340986	178282061	/nfs/dbraw/zinc/28/20/61/178282061.db2.gz	ZFNSJPOGARCMKS-UHFFFAOYSA-N	-1	3	225.247	3.148	40	0	biogenic,in-vitro	BGABHM
[O-]c1ccc(Cl)cc1-c1cscn1	ZINC000085389640	183272192	/nfs/dbraw/zinc/27/21/92/183272192.db2.gz	RMKPGFLAGOPHSI-UHFFFAOYSA-N	-1	3	211.673	3.169	40	0		BGABHM
Cc1c(C(=O)[O-])oc2cccc(OC(C)C)c12	ZINC000085395641	385158916	/nfs/dbraw/zinc/15/89/16/385158916.db2.gz	IIHFUEYUXONZTJ-UHFFFAOYSA-N	-1	3	234.251	3.227	40	0		BGABHM
CCCOc1cccc2oc(C(=O)[O-])c(C)c21	ZINC000085395645	384941579	/nfs/dbraw/zinc/94/15/79/384941579.db2.gz	MQOLSTSPCSAVQR-UHFFFAOYSA-N	-1	3	234.251	3.228	40	0		BGABHM
Cc1c(C(=O)[O-])oc2cccc(OCC(C)C)c12	ZINC000085395652	385158519	/nfs/dbraw/zinc/15/85/19/385158519.db2.gz	NGRCROAZGZYZGW-UHFFFAOYSA-N	-1	3	248.278	3.474	40	0		BGABHM
Cc1c(C(=O)[O-])oc2cccc(OCC3CC3)c12	ZINC000085395655	385158397	/nfs/dbraw/zinc/15/83/97/385158397.db2.gz	QVEXTKCBTDKUEJ-UHFFFAOYSA-N	-1	3	246.262	3.228	40	0		BGABHM
CCCc1ccc(-c2cc(=O)[n-]c(=S)[nH]2)cc1	ZINC000088832228	345945228	/nfs/dbraw/zinc/94/52/28/345945228.db2.gz	DDKWOBGEHLDVOV-UHFFFAOYSA-N	-1	3	246.335	3.052	40	0		BGABHM
CC(=O)c1nc2cc(Cl)c(Cl)cc2[n-]1	ZINC000089194991	383942547	/nfs/dbraw/zinc/94/25/47/383942547.db2.gz	BTTRNRCDFHANCP-UHFFFAOYSA-N	-1	3	229.066	3.072	40	0		BGABHM
COc1ccc(-c2noc3cc([O-])ccc32)cc1	ZINC000090547520	175043547	/nfs/dbraw/zinc/04/35/47/175043547.db2.gz	YQNUGYGHEHFFLI-UHFFFAOYSA-N	-1	3	241.246	3.209	40	0		BGABHM
Cc1ccc2nn([O-])c(-c3ccccc3)c2c1	ZINC000095116699	388759496	/nfs/dbraw/zinc/75/94/96/388759496.db2.gz	RIFGTXZZKCHFJU-UHFFFAOYSA-N	-1	3	224.263	3.249	40	0		BGABHM
CC(C)(C)c1cccc([O-])c1Br	ZINC000095709912	188187417	/nfs/dbraw/zinc/18/74/17/188187417.db2.gz	OZVUTYQBOHVNRZ-UHFFFAOYSA-N	-1	3	229.117	3.452	40	0		BGABHM
[O-]c1ccc(OCC2CC2)cc1C(F)(F)F	ZINC000095726772	183277471	/nfs/dbraw/zinc/27/74/71/183277471.db2.gz	XCQJPUFIKFIGBU-UHFFFAOYSA-N	-1	3	232.201	3.200	40	0		BGABHM
Fc1cc([S-])ccc1CN1CCCCC1	ZINC000095738801	387003074	/nfs/dbraw/zinc/00/30/74/387003074.db2.gz	FGAMKTFVCNHTBF-UHFFFAOYSA-N	-1	3	225.332	3.100	40	0		BGABHM
C[C@@H]1CCCCN1Cc1ccc([S-])cc1F	ZINC000095738807	176074236	/nfs/dbraw/zinc/07/42/36/176074236.db2.gz	LQKBVAGQPSSMKB-SNVBAGLBSA-N	-1	3	239.359	3.489	40	0		BGABHM
C[C@H]1CCCCN1Cc1ccc([S-])cc1F	ZINC000095738808	177076565	/nfs/dbraw/zinc/07/65/65/177076565.db2.gz	LQKBVAGQPSSMKB-JTQLQIEISA-N	-1	3	239.359	3.489	40	0		BGABHM
C[C@@H]1CCCN(Cc2ccc([S-])cc2F)C1	ZINC000095738809	176100726	/nfs/dbraw/zinc/10/07/26/176100726.db2.gz	MHEASCOVSLTCBY-SNVBAGLBSA-N	-1	3	239.359	3.346	40	0		BGABHM
C[C@H]1CCCN(Cc2ccc([S-])cc2F)C1	ZINC000095738810	177102041	/nfs/dbraw/zinc/10/20/41/177102041.db2.gz	MHEASCOVSLTCBY-JTQLQIEISA-N	-1	3	239.359	3.346	40	0		BGABHM
CC1CCN(Cc2ccc([S-])cc2F)CC1	ZINC000095738811	168183927	/nfs/dbraw/zinc/18/39/27/168183927.db2.gz	IKGRFPQMDKNJIO-UHFFFAOYSA-N	-1	3	239.359	3.346	40	0		BGABHM
Fc1ccc([S-])c(CN2CCCCC2)c1	ZINC000095738815	387004463	/nfs/dbraw/zinc/00/44/63/387004463.db2.gz	VDTJLTQADPBPRT-UHFFFAOYSA-N	-1	3	225.332	3.100	40	0		BGABHM
Fc1cc([S-])ccc1CN1CCCCCC1	ZINC000095738963	387004936	/nfs/dbraw/zinc/00/49/36/387004936.db2.gz	XMGVUNQKKICYLY-UHFFFAOYSA-N	-1	3	239.359	3.490	40	0		BGABHM
CCOc1cc([O-])c(C(=O)CC)cc1Cl	ZINC000096295613	170527704	/nfs/dbraw/zinc/52/77/04/170527704.db2.gz	FWWMCGYEZMPOKN-UHFFFAOYSA-N	-1	3	228.675	3.037	40	0		BGABHM
S=c1ncc(-c2ccccc2)c(Cl)[n-]1	ZINC000096311263	386596864	/nfs/dbraw/zinc/59/68/64/386596864.db2.gz	HVYGMCXPAGRWFK-UHFFFAOYSA-N	-1	3	222.700	3.086	40	0		BGABHM
Clc1nccc2nc(-c3cccs3)[n-]c21	ZINC000096311636	384879447	/nfs/dbraw/zinc/87/94/47/384879447.db2.gz	ZTSUMWANIYCWTP-UHFFFAOYSA-N	-1	3	235.699	3.340	40	0		BGABHM
Cc1cccc(C)c1-c1ccc([O-])c(C=O)c1	ZINC000096312789	343668835	/nfs/dbraw/zinc/66/88/35/343668835.db2.gz	MEDWVSFSAVNQGW-UHFFFAOYSA-N	-1	3	226.275	3.489	40	0		BGABHM
Cc1cc(F)ccc1-c1ccc([O-])c(C=O)c1	ZINC000096312806	343669487	/nfs/dbraw/zinc/66/94/87/343669487.db2.gz	SEUZJCNERLMCEA-UHFFFAOYSA-N	-1	3	230.238	3.319	40	0		BGABHM
O=Cc1cc(-c2ccc3[nH]ccc3c2)ccc1[O-]	ZINC000096312811	343669282	/nfs/dbraw/zinc/66/92/82/343669282.db2.gz	RSGXAFXOSVBFFJ-UHFFFAOYSA-N	-1	3	237.258	3.353	40	0		BGABHM
Cc1ccsc1-c1ccc([O-])c(C=O)c1	ZINC000096312832	384883845	/nfs/dbraw/zinc/88/38/45/384883845.db2.gz	JURJNCKRYSVRCT-UHFFFAOYSA-N	-1	3	218.277	3.242	40	0		BGABHM
COc1cc(F)ccc1-c1ccc([O-])c(C=O)c1	ZINC000096312835	343669786	/nfs/dbraw/zinc/66/97/86/343669786.db2.gz	XDSLLTYCUQEDSA-UHFFFAOYSA-N	-1	3	246.237	3.019	40	0		BGABHM
CCOc1ccccc1-c1ccc([O-])c(C=O)c1	ZINC000096312846	343669797	/nfs/dbraw/zinc/66/97/97/343669797.db2.gz	RAKKZHYEECSWLG-UHFFFAOYSA-N	-1	3	242.274	3.270	40	0		BGABHM
O=Cc1cc(-c2cccc3[nH]ccc32)ccc1[O-]	ZINC000096312852	343669853	/nfs/dbraw/zinc/66/98/53/343669853.db2.gz	LTTBXBGCVGWPGI-UHFFFAOYSA-N	-1	3	237.258	3.353	40	0		BGABHM
Cc1ccc(-c2ccc([O-])c(C=O)c2)cc1C	ZINC000096312903	343669392	/nfs/dbraw/zinc/66/93/92/343669392.db2.gz	MFGCRTIUJWSFLM-UHFFFAOYSA-N	-1	3	226.275	3.489	40	0		BGABHM
COc1cc(F)cc(-c2ccc([O-])c(C=O)c2)c1	ZINC000096312908	343669238	/nfs/dbraw/zinc/66/92/38/343669238.db2.gz	UVLCMHMVBJNIMR-UHFFFAOYSA-N	-1	3	246.237	3.019	40	0		BGABHM
O=Cc1cc(-c2ccc3ccccc3n2)ccc1[O-]	ZINC000096312915	343669578	/nfs/dbraw/zinc/66/95/78/343669578.db2.gz	UPFDTLDPSORDOP-UHFFFAOYSA-N	-1	3	249.269	3.420	40	0		BGABHM
Cc1cccc(-c2ccc([O-])c(C=O)c2)c1F	ZINC000096312916	343669561	/nfs/dbraw/zinc/66/95/61/343669561.db2.gz	ZQRHQZIWGAFTEK-UHFFFAOYSA-N	-1	3	230.238	3.319	40	0		BGABHM
CC(C)COc1c2ccccc2oc1C(=O)[O-]	ZINC000096510801	188148288	/nfs/dbraw/zinc/14/82/88/188148288.db2.gz	PUUPZKGMELZLKG-UHFFFAOYSA-N	-1	3	234.251	3.166	40	0		BGABHM
O=C([O-])c1oc2ccccc2c1OC1CCCC1	ZINC000096510812	385246445	/nfs/dbraw/zinc/24/64/45/385246445.db2.gz	JVANKYBRLWUBOP-UHFFFAOYSA-N	-1	3	246.262	3.452	40	0		BGABHM
Cc1cccc2c(OC(F)F)c(C(=O)[O-])oc21	ZINC000096510817	179212522	/nfs/dbraw/zinc/21/25/22/179212522.db2.gz	RUHUFSOZEHAGKN-UHFFFAOYSA-N	-1	3	242.177	3.041	40	0		BGABHM
Cc1cccc2c(OC(C)C)c(C(=O)[O-])oc21	ZINC000096510820	179211653	/nfs/dbraw/zinc/21/16/53/179211653.db2.gz	FOMYVCCUDIEAJE-UHFFFAOYSA-N	-1	3	234.251	3.227	40	0		BGABHM
Cc1cccc2c(OCC(C)C)c(C(=O)[O-])oc21	ZINC000096510821	179211494	/nfs/dbraw/zinc/21/14/94/179211494.db2.gz	XBUJJTXDFHXOHK-UHFFFAOYSA-N	-1	3	248.278	3.474	40	0		BGABHM
Cc1cccc2c(OCC3CC3)c(C(=O)[O-])oc21	ZINC000096510822	179211848	/nfs/dbraw/zinc/21/18/48/179211848.db2.gz	SELNCGXHNLFZCO-UHFFFAOYSA-N	-1	3	246.262	3.228	40	0		BGABHM
Cc1ccc2oc(C(=O)[O-])c(OC(C)C)c2c1	ZINC000096510825	385246061	/nfs/dbraw/zinc/24/60/61/385246061.db2.gz	HBXOGNYLMDRUDL-UHFFFAOYSA-N	-1	3	234.251	3.227	40	0		BGABHM
Cc1ccc2oc(C(=O)[O-])c(OC(F)F)c2c1	ZINC000096510827	385245439	/nfs/dbraw/zinc/24/54/39/385245439.db2.gz	KEQOHHLEJNCSMJ-UHFFFAOYSA-N	-1	3	242.177	3.041	40	0		BGABHM
CCOc1c2cc(Cl)ccc2oc1C(=O)[O-]	ZINC000096510829	385246021	/nfs/dbraw/zinc/24/60/21/385246021.db2.gz	UHFMBVBGHGQVRC-UHFFFAOYSA-N	-1	3	240.642	3.183	40	0		BGABHM
C[C@H]1c2cc(Br)ccc2[N-]C1=S	ZINC000096529719	176047291	/nfs/dbraw/zinc/04/72/91/176047291.db2.gz	DIIQHRUXHYXQCG-YFKPBYRVSA-N	-1	3	242.141	3.306	40	0		BGABHM
CCCCCCC([O-])=CC(=O)C(F)(F)F	ZINC000100292651	187290845	/nfs/dbraw/zinc/29/08/45/187290845.db2.gz	UVLGAJSKYICIQF-UHFFFAOYSA-N	-1	3	224.222	3.047	40	0		BGABHM
CCCCCCC(=O)C=C([O-])C(F)(F)F	ZINC000100292651	187290844	/nfs/dbraw/zinc/29/08/44/187290844.db2.gz	UVLGAJSKYICIQF-UHFFFAOYSA-N	-1	3	224.222	3.047	40	0		BGABHM
CC(C)c1noc(-c2oc3ccccc3c2[O-])n1	ZINC000103605518	388616070	/nfs/dbraw/zinc/61/60/70/388616070.db2.gz	ZFYZYUKMWIKLBU-UHFFFAOYSA-N	-1	3	244.250	3.312	40	0		BGABHM
[O-]c1ccc(Br)cc1C(F)F	ZINC000107256404	343785752	/nfs/dbraw/zinc/78/57/52/343785752.db2.gz	OSHOXKTZTKJRRM-UHFFFAOYSA-N	-1	3	223.016	3.092	40	0		BGABHM
C[C@@H]1c2cc(Br)ccc2[N-]C1=S	ZINC000110768745	177060129	/nfs/dbraw/zinc/06/01/29/177060129.db2.gz	DIIQHRUXHYXQCG-RXMQYKEDSA-N	-1	3	242.141	3.306	40	0		BGABHM
CC(C)(C)c1ccc(-c2cc(=O)[n-]cn2)cc1	ZINC000115028229	343786188	/nfs/dbraw/zinc/78/61/88/343786188.db2.gz	LBWIKRPFENOCNK-UHFFFAOYSA-N	-1	3	228.295	3.147	40	0		BGABHM
CC1CCN(Cc2ccc([O-])c(Cl)c2)CC1	ZINC000132439073	168184245	/nfs/dbraw/zinc/18/42/45/168184245.db2.gz	UZVXQYQMXIUNFP-UHFFFAOYSA-N	-1	3	239.746	3.278	40	0		BGABHM
[O-]c1ccc(CN2CCCCCC2)cc1Cl	ZINC000132473245	183268856	/nfs/dbraw/zinc/26/88/56/183268856.db2.gz	PWNPISMNIMMSBL-UHFFFAOYSA-N	-1	3	239.746	3.422	40	0		BGABHM
Fc1cc2nc(Cl)[n-]c2c(Br)c1	ZINC000140369315	383899426	/nfs/dbraw/zinc/89/94/26/383899426.db2.gz	GHLNAFHYJUECRO-UHFFFAOYSA-N	-1	3	249.470	3.118	40	0		BGABHM
Fc1cc2[n-]c(Cl)nc2c(Br)c1	ZINC000140369315	383899420	/nfs/dbraw/zinc/89/94/20/383899420.db2.gz	GHLNAFHYJUECRO-UHFFFAOYSA-N	-1	3	249.470	3.118	40	0		BGABHM
CC(=O)c1c([O-])ccc(Br)c1Cl	ZINC000169795983	487653801	/nfs/dbraw/zinc/65/38/01/487653801.db2.gz	HFCNBMZOOGLWPD-UHFFFAOYSA-N	-1	3	249.491	3.011	40	0		BGABHM
Fc1cc(Br)cc2[n-]c(Cl)nc21	ZINC000238571991	187296398	/nfs/dbraw/zinc/29/63/98/187296398.db2.gz	HVNFJKZCNBHWAE-UHFFFAOYSA-N	-1	3	249.470	3.118	40	0		BGABHM
Fc1cc(Cl)cc2[n-]c(Cl)nc21	ZINC000238594397	384734827	/nfs/dbraw/zinc/73/48/27/384734827.db2.gz	LAIPKKNDJNLTBP-UHFFFAOYSA-N	-1	3	205.019	3.009	40	0		BGABHM
Fc1ccc(Br)c2[n-]c(Cl)nc21	ZINC000238618039	384751300	/nfs/dbraw/zinc/75/13/00/384751300.db2.gz	POTXKYJEQSOIKS-UHFFFAOYSA-N	-1	3	249.470	3.118	40	0		BGABHM
Fc1ccc(Br)c2nc(Cl)[n-]c21	ZINC000238618039	384751293	/nfs/dbraw/zinc/75/12/93/384751293.db2.gz	POTXKYJEQSOIKS-UHFFFAOYSA-N	-1	3	249.470	3.118	40	0		BGABHM
Fc1cc2[n-]c(Cl)nc2c(Cl)c1	ZINC000238623487	398339470	/nfs/dbraw/zinc/33/94/70/398339470.db2.gz	QJLABTKRRFMGFJ-UHFFFAOYSA-N	-1	3	205.019	3.009	40	0		BGABHM
Fc1ccc(Cl)c2[n-]c(Cl)nc21	ZINC000238635664	384754649	/nfs/dbraw/zinc/75/46/49/384754649.db2.gz	MIFNPDUZGGVJIL-UHFFFAOYSA-N	-1	3	205.019	3.009	40	0		BGABHM
Fc1ccc(Cl)c2nc(Cl)[n-]c21	ZINC000238635664	384754642	/nfs/dbraw/zinc/75/46/42/384754642.db2.gz	MIFNPDUZGGVJIL-UHFFFAOYSA-N	-1	3	205.019	3.009	40	0		BGABHM
Fc1ccc(Cl)c2nc(C(F)(F)F)[n-]c21	ZINC000258830837	388717275	/nfs/dbraw/zinc/71/72/75/388717275.db2.gz	IDHGWLXMWUQPJC-UHFFFAOYSA-N	-1	3	238.571	3.374	40	0		BGABHM
Fc1ccc(Cl)c2[n-]c(C(F)(F)F)nc21	ZINC000258830837	388717274	/nfs/dbraw/zinc/71/72/74/388717274.db2.gz	IDHGWLXMWUQPJC-UHFFFAOYSA-N	-1	3	238.571	3.374	40	0		BGABHM
Fc1cc(C(F)(F)F)cc2[n-]c(Cl)nc21	ZINC000258830870	187233789	/nfs/dbraw/zinc/23/37/89/187233789.db2.gz	IONQRSZIWFWFDM-UHFFFAOYSA-N	-1	3	238.571	3.374	40	0		BGABHM
Fc1ccc(C(F)(F)F)c2[n-]c(Cl)nc21	ZINC000258830876	388718744	/nfs/dbraw/zinc/71/87/44/388718744.db2.gz	IPYGSMCXOFILGH-UHFFFAOYSA-N	-1	3	238.571	3.374	40	0		BGABHM
Fc1ccc(C(F)(F)F)c2nc(Cl)[n-]c21	ZINC000258830876	388718742	/nfs/dbraw/zinc/71/87/42/388718742.db2.gz	IPYGSMCXOFILGH-UHFFFAOYSA-N	-1	3	238.571	3.374	40	0		BGABHM
Fc1cc2nc(Cl)[n-]c2c(C(F)(F)F)c1	ZINC000258836961	323004391	/nfs/dbraw/zinc/00/43/91/323004391.db2.gz	QVRIQAXSDUXZIE-UHFFFAOYSA-N	-1	3	238.571	3.374	40	0		BGABHM
Fc1cc2[n-]c(Cl)nc2c(C(F)(F)F)c1	ZINC000258836961	323004390	/nfs/dbraw/zinc/00/43/90/323004390.db2.gz	QVRIQAXSDUXZIE-UHFFFAOYSA-N	-1	3	238.571	3.374	40	0		BGABHM
Cc1cccc(Nc2ncc(C)c(=O)[n-]2)c1Cl	ZINC000408977390	385420491	/nfs/dbraw/zinc/42/04/91/385420491.db2.gz	DCQANARBDZGISE-UHFFFAOYSA-N	-1	3	249.701	3.196	40	0		BGABHM
Cc1cnc(Nc2ccc(Cl)cc2C)[n-]c1=O	ZINC000408978080	385420344	/nfs/dbraw/zinc/42/03/44/385420344.db2.gz	GYCIYYYHZHCPJQ-UHFFFAOYSA-N	-1	3	249.701	3.196	40	0		BGABHM
Cc1cc(Nc2ncc(C)c(=O)[n-]2)ccc1Cl	ZINC000408978821	178193578	/nfs/dbraw/zinc/19/35/78/178193578.db2.gz	KLZFCQYCONLPHU-UHFFFAOYSA-N	-1	3	249.701	3.196	40	0		BGABHM
Fc1cc(-c2ccc(=S)[n-]n2)ccc1Cl	ZINC000409428455	343803697	/nfs/dbraw/zinc/80/36/97/343803697.db2.gz	FKNNTTCCMIAXHF-UHFFFAOYSA-N	-1	3	240.690	3.225	40	0		BGABHM
O=c1cc(CC2CCCCC2)nc(C2CC2)[n-]1	ZINC000409429374	343805730	/nfs/dbraw/zinc/80/57/30/343805730.db2.gz	JIYQVGWFGMQTKF-UHFFFAOYSA-N	-1	3	232.327	3.182	40	0		BGABHM
Cc1nc(CCC2CCCCC2)cc(=O)[n-]1	ZINC000409429960	343807184	/nfs/dbraw/zinc/80/71/84/343807184.db2.gz	KDMVGYCPVOLGTF-UHFFFAOYSA-N	-1	3	220.316	3.004	40	0		BGABHM
O=c1cc(CCC2CCCC2)nc(C2CC2)[n-]1	ZINC000409430195	343807777	/nfs/dbraw/zinc/80/77/77/343807777.db2.gz	LXNSOKPNHHVNEH-UHFFFAOYSA-N	-1	3	232.327	3.182	40	0		BGABHM
CC[C@H](c1ccccc1)c1cc(=O)[n-]c(C)n1	ZINC000409432652	343826894	/nfs/dbraw/zinc/82/68/94/343826894.db2.gz	XGVOUYAIVYLUDF-GFCCVEGCSA-N	-1	3	228.295	3.033	40	0		BGABHM
CC[C@@H](c1ccccc1)c1cc(=O)[n-]c(C)n1	ZINC000409432660	343827155	/nfs/dbraw/zinc/82/71/55/343827155.db2.gz	XGVOUYAIVYLUDF-LBPRGKRZSA-N	-1	3	228.295	3.033	40	0		BGABHM
CC1(C)CC(F)(F)c2c([O-])cccc2O1	ZINC000409433271	343832056	/nfs/dbraw/zinc/83/20/56/343832056.db2.gz	QXEKTBGUBFWRHE-UHFFFAOYSA-N	-1	3	214.211	3.045	40	0		BGABHM
[O-]c1cncc(-c2ccc(C(F)F)s2)c1	ZINC000575629370	387827563	/nfs/dbraw/zinc/82/75/63/387827563.db2.gz	SYTNMZPTQJUHAL-UHFFFAOYSA-N	-1	3	227.235	3.453	40	0		BGABHM
O=c1[nH]c2cc(Cl)ccc2c([O-])c1CC1CC1	ZINC000685936891	538759615	/nfs/dbraw/zinc/75/96/15/538759615.db2.gz	BMVOHZNLGJBIQK-UHFFFAOYSA-N	-1	3	249.697	3.252	40	0		BGABHM
O=c1c2ccc(Cl)cc2[nH]c([O-])c1CC1CC1	ZINC000685936891	538759613	/nfs/dbraw/zinc/75/96/13/538759613.db2.gz	BMVOHZNLGJBIQK-UHFFFAOYSA-N	-1	3	249.697	3.252	40	0		BGABHM
O=c1[nH]c2c(Cl)cccc2c([O-])c1CC1CC1	ZINC000685937198	538759366	/nfs/dbraw/zinc/75/93/66/538759366.db2.gz	MSVDIWXRGMIQDB-UHFFFAOYSA-N	-1	3	249.697	3.252	40	0		BGABHM
O=c1c2cccc(Cl)c2[nH]c([O-])c1CC1CC1	ZINC000685937198	538759359	/nfs/dbraw/zinc/75/93/59/538759359.db2.gz	MSVDIWXRGMIQDB-UHFFFAOYSA-N	-1	3	249.697	3.252	40	0		BGABHM
O=c1[nH]c2ccc(Cl)cc2c([O-])c1CC1CC1	ZINC000685937367	538761169	/nfs/dbraw/zinc/76/11/69/538761169.db2.gz	QWGKJJIPPPZZGS-UHFFFAOYSA-N	-1	3	249.697	3.252	40	0		BGABHM