smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
c1ccc2cc(-c3nnn[n-]3)ccc2c1	2546999	1423444600	/nfs/dbraw/zinc/44/46/00/1423444600.db2.gz	CEKHHZHWADUZJK-UHFFFAOYSA-N	-1	1	196.213	2.020	50	0		AEAAMM
c1ccc2c(-c3nnn[n-]3)cccc2c1	382900	1429918310	/nfs/dbraw/zinc/91/83/10/1429918310.db2.gz	BWQPGBPTSZZQQV-UHFFFAOYSA-N	-1	1	196.213	2.020	50	0		AEAAMM
O=c1ccc(Cl)c(Cl)[n-]1	114829476	486925966	/nfs/dbraw/zinc/92/59/66/486925966.db2.gz	BIZWANSOFTWATG-UHFFFAOYSA-N	-1	1	163.991	2.094	50	0		AEAAMM
CCCCCSc1nccc(=O)[n-]1	1770552	582512982	/nfs/dbraw/zinc/51/29/82/582512982.db2.gz	NMGGZXMGGSESHM-UHFFFAOYSA-N	-1	1	198.291	2.052	50	0		AEAAMM
[S-]c1ccc(S)cc1	396086	583469288	/nfs/dbraw/zinc/46/92/88/583469288.db2.gz	WYLQRHZSKIDFEP-UHFFFAOYSA-N	-1	1	142.248	2.264	50	0	in-vitro	AEAAMM
Cc1cc([O-])cc2oc(=O)cc(C)c12	72761	342925792	/nfs/dbraw/zinc/92/57/92/342925792.db2.gz	NDDCAILIRQIWLR-UHFFFAOYSA-N	-1	1	190.198	2.115	50	0		AEAAMM
Cc1cc2c(F)c([O-])ccc2[nH]1	16697947	343044586	/nfs/dbraw/zinc/04/45/86/343044586.db2.gz	UMWRMOYYUHIPDT-UHFFFAOYSA-N	-1	1	165.167	2.321	50	0	in-vitro	AEAAMM
CCn1c(CC(C)C)n[n-]c1=S	18115386	343047946	/nfs/dbraw/zinc/04/79/46/343047946.db2.gz	DLSIJZNEPJMFIM-UHFFFAOYSA-N	-1	1	185.296	2.159	50	0		AEAAMM
O=c1cc(Cl)c2ccc([O-])cc2o1	59445766	343344707	/nfs/dbraw/zinc/34/47/07/343344707.db2.gz	MOFQRCFWIYGXAM-UHFFFAOYSA-N	-1	1	196.589	2.152	50	0		AEAAMM
CC(=O)Nc1ccc(Cl)c([O-])c1	16124245	166284275	/nfs/dbraw/zinc/28/42/75/166284275.db2.gz	FWPNOLFNLHAULD-UHFFFAOYSA-N	-1	1	185.610	2.004	50	0	in-vitro	AEAAMM
CC(=O)Nc1ccc([O-])c(Cl)c1	156425	166284713	/nfs/dbraw/zinc/28/47/13/166284713.db2.gz	JULKJDRBSRRBHT-UHFFFAOYSA-N	-1	1	185.610	2.004	50	0	in-vitro	AEAAMM
CC(=O)c1c([O-])cc(Cl)cc1F	40443144	166316072	/nfs/dbraw/zinc/31/60/72/166316072.db2.gz	QXMLATYFHJBLOV-UHFFFAOYSA-N	-1	1	188.585	2.387	50	0		AEAAMM
CC(=O)c1cc(F)cc(Cl)c1[O-]	2564974	166318743	/nfs/dbraw/zinc/31/87/43/166318743.db2.gz	QBHONQDVUWRWGM-UHFFFAOYSA-N	-1	1	188.585	2.387	50	0		AEAAMM
CC(=O)c1cc2cccc([O-])c2o1	2556794	166321466	/nfs/dbraw/zinc/32/14/66/166321466.db2.gz	HRIVIHCUSKDPNK-UHFFFAOYSA-N	-1	1	176.171	2.341	50	0		AEAAMM
CC(=O)c1ccc([O-])c2ncccc12	174383	166325240	/nfs/dbraw/zinc/32/52/40/166325240.db2.gz	HZTCLDNADGMACV-UHFFFAOYSA-N	-1	1	187.198	2.143	50	0	in-vitro	AEAAMM
CC(=O)c1cccc(Cl)c1[O-]	157823	166327097	/nfs/dbraw/zinc/32/70/97/166327097.db2.gz	GBWVDQBTXFIIJF-UHFFFAOYSA-N	-1	1	170.595	2.248	50	0	in-vitro	AEAAMM
CC(=O)n1cc([O-])c2ccccc21	242451	166338783	/nfs/dbraw/zinc/33/87/83/166338783.db2.gz	NNJXIAOPPYUVAX-UHFFFAOYSA-N	-1	1	175.187	2.007	50	0	in-vitro	AEAAMM
CCCC(=O)c1ccc([O-])cc1O	1676257	166834650	/nfs/dbraw/zinc/83/46/50/166834650.db2.gz	IWADIQGGJLCBRK-UHFFFAOYSA-N	-1	1	180.203	2.081	50	0	endogenous,in-man	AEAAMM
CCCCC(=O)c1ccc([O-])cc1O	2191375	166844203	/nfs/dbraw/zinc/84/42/03/166844203.db2.gz	VSJCHGYLCJUPRX-UHFFFAOYSA-N	-1	1	194.230	2.471	50	0		AEAAMM
CCCOc1cc(F)c([O-])cc1F	261493463	167018054	/nfs/dbraw/zinc/01/80/54/167018054.db2.gz	BQNRESLBEBAZCV-UHFFFAOYSA-N	-1	1	188.173	2.459	50	0		AEAAMM
CCCn1c(C(C)C)n[n-]c1=S	6493372	167116721	/nfs/dbraw/zinc/11/67/21/167116721.db2.gz	AYYGMEIWTNMKBY-UHFFFAOYSA-N	-1	1	185.296	2.474	50	0	in-vitro	AEAAMM
COc1cc([O-])c(Cl)c(OC)c1	5915308	168236651	/nfs/dbraw/zinc/23/66/51/168236651.db2.gz	UXZNREKNBHZYIT-UHFFFAOYSA-N	-1	1	188.610	2.063	50	0		AEAAMM
COc1ccc(-c2cc(=O)o[n-]2)cc1	56344	168243068	/nfs/dbraw/zinc/24/30/68/168243068.db2.gz	SPEUJBIXBXBICC-UHFFFAOYSA-N	-1	1	191.186	2.056	50	0		AEAAMM
COc1ccc(Cl)c([O-])c1	394743	168252586	/nfs/dbraw/zinc/25/25/86/168252586.db2.gz	KULSVCANYQIOFD-UHFFFAOYSA-N	-1	1	158.584	2.054	50	0	in-vitro	AEAAMM
CSc1ccccc1[N-]C(N)=S	2528127	168312850	/nfs/dbraw/zinc/31/28/50/168312850.db2.gz	SFMWWKUSCXABIB-UHFFFAOYSA-N	-1	1	198.316	2.064	50	0	in-vitro	AEAAMM
Cc1oc(C)c2c(=O)cccc([O-])c12	313122	169008207	/nfs/dbraw/zinc/00/82/07/169008207.db2.gz	UHUVMZAZSQBMOV-UHFFFAOYSA-N	-1	1	190.198	2.115	50	0		AEAAMM
Cc1occc1-c1n[n-]c(=S)n1C	6000710	169009861	/nfs/dbraw/zinc/00/98/61/169009861.db2.gz	LMFWZVZTQLDDBT-UHFFFAOYSA-N	-1	1	195.247	2.046	50	0	in-vitro	AEAAMM
Cn1c(-c2ccccc2)n[n-]c1=S	18172925	169028741	/nfs/dbraw/zinc/02/87/41/169028741.db2.gz	XGLHJEZLNGXEAZ-UHFFFAOYSA-N	-1	1	191.259	2.145	50	0	in-vitro	AEAAMM
Cn1c(C2CCCC2)n[n-]c1=S	17957873	169031742	/nfs/dbraw/zinc/03/17/42/169031742.db2.gz	MTAWHTRRTBSUJD-UHFFFAOYSA-N	-1	1	183.280	2.135	50	0	in-vitro	AEAAMM
Nc1c(Cl)ccc([O-])c1Cl	2526841	169283406	/nfs/dbraw/zinc/28/34/06/169283406.db2.gz	SYRZWFBWUASJJI-UHFFFAOYSA-N	-1	1	178.018	2.281	50	0	in-vitro	AEAAMM
Nc1cc([O-])c(Cl)cc1Cl	169493	169288081	/nfs/dbraw/zinc/28/80/81/169288081.db2.gz	QPHMVRPABQUYGN-UHFFFAOYSA-N	-1	1	178.018	2.281	50	0	in-vitro	AEAAMM
O=C(c1ccc([O-])cc1)c1ccccn1	2010371	169362727	/nfs/dbraw/zinc/36/27/27/169362727.db2.gz	ADNZLHSXIAPURS-UHFFFAOYSA-N	-1	1	199.209	2.018	50	0		AEAAMM
O=C(c1ccc([O-])cc1)C(F)(F)F	40448724	169362867	/nfs/dbraw/zinc/36/28/67/169362867.db2.gz	IFNQIRKICGIWKF-UHFFFAOYSA-N	-1	1	190.120	2.137	50	0	in-vitro	AEAAMM
O=C(c1ccc([O-])cc1)c1cccnc1	33506306	169362912	/nfs/dbraw/zinc/36/29/12/169362912.db2.gz	FLWUMGDFGOLPGQ-UHFFFAOYSA-N	-1	1	199.209	2.018	50	0		AEAAMM
O=C(c1cc(F)cc(F)c1[O-])C1CC1	52068540	169363297	/nfs/dbraw/zinc/36/32/97/169363297.db2.gz	IWBOTNQCVJHHIW-UHFFFAOYSA-N	-1	1	198.168	2.263	50	0		AEAAMM
O=C(c1ccncc1)c1ccc([O-])cc1	38614536	169364260	/nfs/dbraw/zinc/36/42/60/169364260.db2.gz	LLLTWNAZYHQOLL-UHFFFAOYSA-N	-1	1	199.209	2.018	50	0	in-vitro	AEAAMM
O=C1[N-]C(=O)C(=C2CCCCC2)S1	5171507	169384359	/nfs/dbraw/zinc/38/43/59/169384359.db2.gz	OAXPSIPBZAUIDS-UHFFFAOYSA-N	-1	1	197.259	2.188	50	0		AEAAMM
[O-]c1cnc(Cl)c(Cl)c1	21981780	169460605	/nfs/dbraw/zinc/46/06/05/169460605.db2.gz	GMHPKIGFTDRQBP-UHFFFAOYSA-N	-1	1	163.991	2.094	50	0	in-vitro	AEAAMM
[O-]c1ccc(Br)cc1F	409378	170995563	/nfs/dbraw/zinc/99/55/63/170995563.db2.gz	RYVOZMPTISNBDB-UHFFFAOYSA-N	-1	1	190.999	2.294	50	0	in-vitro	AEAAMM
[O-]c1cccc(Cl)c1F	2382265	171005329	/nfs/dbraw/zinc/00/53/29/171005329.db2.gz	PCHPYNHSMSAJEU-UHFFFAOYSA-N	-1	1	146.548	2.185	50	0	in-vitro	AEAAMM
O=Cc1ccc(C(F)(F)F)cc1[O-]	2525755	171006116	/nfs/dbraw/zinc/00/61/16/171006116.db2.gz	YHYNJGHMBMXAFB-UHFFFAOYSA-N	-1	1	190.120	2.224	50	0	in-vitro	AEAAMM
O=c1cc(-c2ccccc2)[n-]o1	2774749	171008818	/nfs/dbraw/zinc/00/88/18/171008818.db2.gz	LTZXORXEHPKYKI-UHFFFAOYSA-N	-1	1	161.160	2.047	50	0		AEAAMM
[O-]c1cc(Br)ccc1F	6091818	171019700	/nfs/dbraw/zinc/01/97/00/171019700.db2.gz	YPTHSYKJDRMAJY-UHFFFAOYSA-N	-1	1	190.999	2.294	50	0	in-vitro	AEAAMM
[O-]c1cccc(Br)c1F	16158469	171030440	/nfs/dbraw/zinc/03/04/40/171030440.db2.gz	MEZFCUMYQXLFOV-UHFFFAOYSA-N	-1	1	190.999	2.294	50	0	in-vitro	AEAAMM
[O-]c1c(F)ccc2cccnc12	27524181	171046720	/nfs/dbraw/zinc/04/67/20/171046720.db2.gz	LDCRHJNNQVTBNY-UHFFFAOYSA-N	-1	1	163.151	2.080	50	0	in-vitro	AEAAMM
[O-]c1c(F)cccc1C(F)F	47203416	171093145	/nfs/dbraw/zinc/09/31/45/171093145.db2.gz	DLYHXHFEHMGRJX-UHFFFAOYSA-N	-1	1	162.110	2.469	50	0		AEAAMM
[O-]c1cccc(F)c1C(F)F	47203414	171093247	/nfs/dbraw/zinc/09/32/47/171093247.db2.gz	VPLQHJCFSJCDJU-UHFFFAOYSA-N	-1	1	162.110	2.469	50	0		AEAAMM
O=Cc1ccc(C(F)(F)F)c([O-])c1	95724428	171138035	/nfs/dbraw/zinc/13/80/35/171138035.db2.gz	OWZKHXAUAQRCDM-UHFFFAOYSA-N	-1	1	190.120	2.224	50	0	in-vitro	AEAAMM
[O-]c1ccc(F)c(Cl)c1F	204957249	171174995	/nfs/dbraw/zinc/17/49/95/171174995.db2.gz	VGJLUEQRXIJAGE-UHFFFAOYSA-N	-1	1	164.538	2.324	50	0	in-vitro	AEAAMM
O=Cc1ccc2cccc(O)c2c1[O-]	90669330	325612105	/nfs/dbraw/zinc/61/21/05/325612105.db2.gz	QBXCVGGCXRBENM-UHFFFAOYSA-N	-1	1	188.182	2.064	50	0		AEAAMM
O=c1cc(-c2ccc(Cl)cc2)[n-][nH]1	35154	342924481	/nfs/dbraw/zinc/92/44/81/342924481.db2.gz	XZMSVZSBWKIRSP-UHFFFAOYSA-N	-1	1	194.621	2.436	50	0		AEAAMM
Cc1ccc(-c2cc(=O)[nH][n-]2)c(C)c1	36300	342924570	/nfs/dbraw/zinc/92/45/70/342924570.db2.gz	OODUMHPKISUOEG-UHFFFAOYSA-N	-1	1	188.230	2.399	50	0		AEAAMM
CCCC(=O)c1ccc([O-])cc1	78215	342925852	/nfs/dbraw/zinc/92/58/52/342925852.db2.gz	GFBLPULLSAPXDC-UHFFFAOYSA-N	-1	1	164.204	2.375	50	0	biogenic,in-vitro	AEAAMM
CCc1cc(=O)oc2cc([O-])ccc12	90067	342926262	/nfs/dbraw/zinc/92/62/62/342926262.db2.gz	UNRDBISCGQHNDA-UHFFFAOYSA-N	-1	1	190.198	2.061	50	0	in-vitro	AEAAMM
S=c1s[n-]nc1-c1ccccc1	168604	342930797	/nfs/dbraw/zinc/93/07/97/342930797.db2.gz	LGKVSIKXYCERCE-UHFFFAOYSA-N	-1	1	194.284	2.494	50	0		AEAAMM
CCn1c(-c2ccco2)n[n-]c1=S	244818	342931980	/nfs/dbraw/zinc/93/19/80/342931980.db2.gz	BYOPKDTXYORKAR-UHFFFAOYSA-N	-1	1	195.247	2.221	50	0	in-vitro	AEAAMM
[O-]c1ccc(F)cc1Cl	388394	342935520	/nfs/dbraw/zinc/93/55/20/342935520.db2.gz	IGYXYGDEYHNFFT-UHFFFAOYSA-N	-1	1	146.548	2.185	50	0	in-vitro	AEAAMM
[O-]c1ccc(Cl)cc1F	389569	342935989	/nfs/dbraw/zinc/93/59/89/342935989.db2.gz	ZKMUKBBWORLNLA-UHFFFAOYSA-N	-1	1	146.548	2.185	50	0	in-vitro	AEAAMM
[S-]c1ccccc1S	388565	342935996	/nfs/dbraw/zinc/93/59/96/342935996.db2.gz	JRNVQLOKVMWBFR-UHFFFAOYSA-N	-1	1	142.248	2.264	50	0	in-vitro	AEAAMM
[S-]c1cccc(S)c1	388564	342936015	/nfs/dbraw/zinc/93/60/15/342936015.db2.gz	ZWOASCVFHSYHOB-UHFFFAOYSA-N	-1	1	142.248	2.264	50	0	in-vitro	AEAAMM
Cc1c(C)c2ccc([O-])cc2oc1=O	388631	342936036	/nfs/dbraw/zinc/93/60/36/342936036.db2.gz	QEEXKPYVMOIPKR-UHFFFAOYSA-N	-1	1	190.198	2.115	50	0	biogenic	AEAAMM
[O-]c1ccc(F)cc1Br	409324	342939195	/nfs/dbraw/zinc/93/91/95/342939195.db2.gz	MEYRABVEYCFHHB-UHFFFAOYSA-N	-1	1	190.999	2.294	50	0	in-vitro	AEAAMM
Cc1cc(C)n2c(=S)[n-]nc2c1	1699026	342959937	/nfs/dbraw/zinc/95/99/37/342959937.db2.gz	FMLYRANUGRIPLN-UHFFFAOYSA-N	-1	1	179.248	2.009	50	0		AEAAMM
C[C@H](O[P@](C)(=O)[O-])C(C)(C)C	2034394	342967962	/nfs/dbraw/zinc/96/79/62/342967962.db2.gz	BLALDUPQYCGKAG-LURJTMIESA-N	-1	1	180.184	2.253	50	0		AEAAMM
Cc1cc([O-])c(C=O)cc1Cl	2243446	342971352	/nfs/dbraw/zinc/97/13/52/342971352.db2.gz	TVDVRKLTHSTZTH-UHFFFAOYSA-N	-1	1	170.595	2.167	50	0	in-vitro	AEAAMM
CCc1n[n-]c(=S)n1C(C)C	2569117	342977564	/nfs/dbraw/zinc/97/75/64/342977564.db2.gz	QWSRQDOKMZEDAI-UHFFFAOYSA-N	-1	1	171.269	2.084	50	0		AEAAMM
CC(C)n1c(C2CC2)n[n-]c1=S	2569174	342977718	/nfs/dbraw/zinc/97/77/18/342977718.db2.gz	OGJCKPKUGAEGKI-UHFFFAOYSA-N	-1	1	183.280	2.399	50	0	in-vitro	AEAAMM
CC1(C)CC(=O)c2ccc([O-])cc2O1	4092716	342987046	/nfs/dbraw/zinc/98/70/46/342987046.db2.gz	PHEWNYMTGPOCOP-UHFFFAOYSA-N	-1	1	192.214	2.136	50	0	biogenic,in-vitro	AEAAMM
CCCCCn1cn[n-]c1=S	4200419	342987910	/nfs/dbraw/zinc/98/79/10/342987910.db2.gz	JMMLVKXMPSIQGW-UHFFFAOYSA-N	-1	1	171.269	2.131	50	0	in-vitro	AEAAMM
Cc1ccc(-n2[n-]c(C)cc2=O)cc1	4747108	342994953	/nfs/dbraw/zinc/99/49/53/342994953.db2.gz	IOQOLGUXWSBWHR-UHFFFAOYSA-N	-1	1	188.230	2.108	50	0	in-vitro	AEAAMM
Cc1cc(=O)n(-c2ccccc2C)[n-]1	4933476	342997079	/nfs/dbraw/zinc/99/70/79/342997079.db2.gz	GENSTRUCMIZOCD-UHFFFAOYSA-N	-1	1	188.230	2.108	50	0	in-vitro	AEAAMM
Cc1ccc(-c2cc(=O)[nH][n-]2)cc1	5818336	343008548	/nfs/dbraw/zinc/00/85/48/343008548.db2.gz	IGWVDTQBIYXJIU-UHFFFAOYSA-N	-1	1	174.203	2.091	50	0		AEAAMM
C[P@](=O)([O-])OC1CCCCC1	6068355	343012241	/nfs/dbraw/zinc/01/22/41/343012241.db2.gz	SWYGLBJVTQMYSE-UHFFFAOYSA-N	-1	1	178.168	2.151	50	0	in-vitro	AEAAMM
Cc1cc([O-])c2c(C)cc(=O)oc2c1	6069565	343012375	/nfs/dbraw/zinc/01/23/75/343012375.db2.gz	JJHLYYXMYNBADE-UHFFFAOYSA-N	-1	1	190.198	2.115	50	0	biogenic	AEAAMM
CCn1c(C(C)C)n[n-]c1=S	6519940	343015128	/nfs/dbraw/zinc/01/51/28/343015128.db2.gz	COUIQWQZEOIERG-UHFFFAOYSA-N	-1	1	171.269	2.084	50	0	in-vitro	AEAAMM
C[C@H]1CC(=O)c2ccc([O-])cc21	10434596	343022134	/nfs/dbraw/zinc/02/21/34/343022134.db2.gz	QUPRDUJXKPSIBY-LURJTMIESA-N	-1	1	162.188	2.082	50	0		AEAAMM
CC(C)c1n[n-]c(=S)n1C1CC1	12505074	343031435	/nfs/dbraw/zinc/03/14/35/343031435.db2.gz	RRGUIKMATRQJJC-UHFFFAOYSA-N	-1	1	183.280	2.399	50	0	in-vitro	AEAAMM
CCc1c([O-])cc(C(C)C)oc1=O	15205015	343041878	/nfs/dbraw/zinc/04/18/78/343041878.db2.gz	SZBDLUWYHDLLAG-UHFFFAOYSA-N	-1	1	182.219	2.031	50	0	biogenic,in-vitro	AEAAMM
Cc1cccc(-n2[n-]c(C)cc2=O)c1	18217719	343048304	/nfs/dbraw/zinc/04/83/04/343048304.db2.gz	GWHZXIMAQAFUCP-UHFFFAOYSA-N	-1	1	188.230	2.108	50	0		AEAAMM
CCc1n[n-]c(=S)n1CC(C)C	20590272	343074347	/nfs/dbraw/zinc/07/43/47/343074347.db2.gz	ODWYYDGMYRUKJO-UHFFFAOYSA-N	-1	1	185.296	2.159	50	0		AEAAMM
CCc1cc(C=O)cc(CC)c1[O-]	33605700	343105528	/nfs/dbraw/zinc/10/55/28/343105528.db2.gz	MLNOWFFHYALTKS-UHFFFAOYSA-N	-1	1	178.231	2.330	50	0	in-vitro	AEAAMM
Cc1[n-][nH]c(=O)c1-c1ccccc1	34329958	343116710	/nfs/dbraw/zinc/11/67/10/343116710.db2.gz	FTUPSXHUCWFVNH-UHFFFAOYSA-N	-1	1	174.203	2.091	50	0		AEAAMM
CCn1c(C(C)(C)C)n[n-]c1=S	34925543	343125647	/nfs/dbraw/zinc/12/56/47/343125647.db2.gz	NIJAAXPBHBRUSB-UHFFFAOYSA-N	-1	1	185.296	2.258	50	0		AEAAMM
CCc1cc(F)c([O-])c(F)c1	39088754	343197803	/nfs/dbraw/zinc/19/78/03/343197803.db2.gz	NKHUJLNUXPLXCE-UHFFFAOYSA-N	-1	1	158.147	2.233	50	0		AEAAMM
CC(C)c1cc([O-])ccc1C=O	39103930	343198864	/nfs/dbraw/zinc/19/88/64/343198864.db2.gz	NIAUHSFUZOOBGB-UHFFFAOYSA-N	-1	1	164.204	2.328	50	0	in-vitro	AEAAMM
CC(C)c1cc(C=O)ccc1[O-]	39103946	343198872	/nfs/dbraw/zinc/19/88/72/343198872.db2.gz	LOPMBMHNTAAHAN-UHFFFAOYSA-N	-1	1	164.204	2.328	50	0		AEAAMM
CCC(=O)c1cc(F)cc(F)c1[O-]	52068537	343299566	/nfs/dbraw/zinc/29/95/66/343299566.db2.gz	GUPJLACSNGFICA-UHFFFAOYSA-N	-1	1	186.157	2.263	50	0		AEAAMM
CCC(=O)c1ccc([O-])cc1C	66079879	343408973	/nfs/dbraw/zinc/40/89/73/343408973.db2.gz	TXYWGKPTJLYTSI-UHFFFAOYSA-N	-1	1	164.204	2.293	50	0	in-vitro	AEAAMM
Cc1cc([O-])ccc1C(=O)C1CC1	71453600	343552594	/nfs/dbraw/zinc/55/25/94/343552594.db2.gz	UFUDSZVBNNRTRR-UHFFFAOYSA-N	-1	1	176.215	2.293	50	0		AEAAMM
Cc1n[nH]c(C2CCCC2)c1C(=O)[O-]	72220747	343564734	/nfs/dbraw/zinc/56/47/34/343564734.db2.gz	LXAQNULTLJRIOU-UHFFFAOYSA-N	-1	1	194.234	2.074	50	0		AEAAMM
Cc1ccc(-n2[n-]c(C)cc2=O)cc1	100030471	343709317	/nfs/dbraw/zinc/70/93/17/343709317.db2.gz	AMEITLQTRCBPTA-UHFFFAOYSA-N	-1	1	188.230	2.195	50	0		AEAAMM
CCc1cc(=O)n(-c2ccccc2)[n-]1	100068423	343710418	/nfs/dbraw/zinc/71/04/18/343710418.db2.gz	ITUBXYGHGAJZAX-UHFFFAOYSA-N	-1	1	188.230	2.189	50	0		AEAAMM
Cc1cc(=O)n(-c2ccc(F)cc2)[n-]1	100431220	343716632	/nfs/dbraw/zinc/71/66/32/343716632.db2.gz	DFUPIZIAAHEIIF-UHFFFAOYSA-N	-1	1	192.193	2.025	50	0		AEAAMM
Cc1cc([O-])c(C=O)c(Cl)c1	144428095	344027198	/nfs/dbraw/zinc/02/71/98/344027198.db2.gz	JZPFGRAKQRYFQK-UHFFFAOYSA-N	-1	1	170.595	2.167	50	0		AEAAMM
Cc1cc(Cl)cc([O-])c1F	212102377	344379580	/nfs/dbraw/zinc/37/95/80/344379580.db2.gz	WSHDNRRLAUNUEL-UHFFFAOYSA-N	-1	1	160.575	2.493	50	0		AEAAMM
COc1cc(Cl)cc([O-])c1F	212680548	344380381	/nfs/dbraw/zinc/38/03/81/344380381.db2.gz	AEGAJRNGTHEBGT-UHFFFAOYSA-N	-1	1	176.574	2.193	50	0		AEAAMM
O=Cc1ccc(C2CC2)c(F)c1[O-]	218238569	344410567	/nfs/dbraw/zinc/41/05/67/344410567.db2.gz	QEOGPTYDLCRKKN-UHFFFAOYSA-N	-1	1	180.178	2.221	50	0		AEAAMM
Cc1cc(Cl)c([O-])cc1F	225391340	344480545	/nfs/dbraw/zinc/48/05/45/344480545.db2.gz	ZGLIMOXKGUPYET-UHFFFAOYSA-N	-1	1	160.575	2.493	50	0	in-vitro	AEAAMM
COc1cc([O-])c(Cl)cc1F	230610331	344637519	/nfs/dbraw/zinc/63/75/19/344637519.db2.gz	NNOAJLWCHRJFMW-UHFFFAOYSA-N	-1	1	176.574	2.193	50	0		AEAAMM
COc1cc([O-])c(F)cc1Cl	230826615	344644412	/nfs/dbraw/zinc/64/44/12/344644412.db2.gz	RHLVMODEYHTNJD-UHFFFAOYSA-N	-1	1	176.574	2.193	50	0		AEAAMM
Cc1nc2c([O-])cc(Cl)cc2[nH]1	238492721	344809340	/nfs/dbraw/zinc/80/93/40/344809340.db2.gz	GSUPYBKZCJCNQZ-UHFFFAOYSA-N	-1	1	182.610	2.230	50	0		AEAAMM
[O-]c1c(Cl)cc(Cl)cc1CO	161716	351272696	/nfs/dbraw/zinc/27/26/96/351272696.db2.gz	DTJNPTWSVJSFRE-UHFFFAOYSA-N	-1	1	193.029	2.191	50	0		AEAAMM
[O-]c1cc(O)c(Cl)cc1Cl	388201	351277256	/nfs/dbraw/zinc/27/72/56/351277256.db2.gz	GRLQBYQELUWBIO-UHFFFAOYSA-N	-1	1	179.002	2.405	50	0		AEAAMM
[O-]c1ccccc1Cl	402767	351278969	/nfs/dbraw/zinc/27/89/69/351278969.db2.gz	ISPYQTSUDJAMAB-UHFFFAOYSA-N	-1	1	128.558	2.046	50	0	in-vivo	AEAAMM
[O-]c1cc(Cl)c(O)cc1Cl	403237	351278884	/nfs/dbraw/zinc/27/88/84/351278884.db2.gz	AYNPIRVEWMUJDE-UHFFFAOYSA-N	-1	1	179.002	2.405	50	0	in-vitro	AEAAMM
S=C([S-])Nc1ccccc1	1652188	351291557	/nfs/dbraw/zinc/29/15/57/351291557.db2.gz	SUSXWKRWORPGPG-UHFFFAOYSA-N	-1	1	169.274	2.313	50	0		AEAAMM
C[C@@H](O[P@](C)(=O)[O-])C(C)(C)C	2034396	351302142	/nfs/dbraw/zinc/30/21/42/351302142.db2.gz	BLALDUPQYCGKAG-ZCFIWIBFSA-N	-1	1	180.184	2.253	50	0		AEAAMM
[O-]c1cc(Cl)ccc1F	2528619	351309450	/nfs/dbraw/zinc/30/94/50/351309450.db2.gz	OYEGPBZYKCARCW-UHFFFAOYSA-N	-1	1	146.548	2.185	50	0	in-vitro	AEAAMM
O=c1[n-]cc(Cl)c(Cl)c1Cl	2540650	351310089	/nfs/dbraw/zinc/31/00/89/351310089.db2.gz	IHZPCKHNCXIHTO-UHFFFAOYSA-N	-1	1	198.436	2.335	50	0		AEAAMM
[O-]c1cc(F)cc(Cl)c1	2584280	351314636	/nfs/dbraw/zinc/31/46/36/351314636.db2.gz	ZMFBYTAAMHWQHD-UHFFFAOYSA-N	-1	1	146.548	2.185	50	0		AEAAMM
S=c1[n-]nc(C2CC2)n1C1CC1	8554301	351356274	/nfs/dbraw/zinc/35/62/74/351356274.db2.gz	POEHKVJDADUKKD-UHFFFAOYSA-N	-1	1	181.264	2.153	50	0	in-vitro	AEAAMM
CC(C)=C1SC(=S)[N-]C1=O	8971986	351358885	/nfs/dbraw/zinc/35/88/85/351358885.db2.gz	MZEPNNPNBSNIER-UHFFFAOYSA-N	-1	1	173.262	2.269	50	0		AEAAMM
C[C@@H]1CC(=O)c2ccc([O-])cc21	10434595	351360197	/nfs/dbraw/zinc/36/01/97/351360197.db2.gz	QUPRDUJXKPSIBY-ZCFIWIBFSA-N	-1	1	162.188	2.082	50	0		AEAAMM
S=c1[n-]nc(C=Cc2ccco2)[nH]1	12505288	351366058	/nfs/dbraw/zinc/36/60/58/351366058.db2.gz	PXNVBQRVGJNMSA-ONEGZZNKSA-N	-1	1	193.231	2.231	50	0		AEAAMM
[O-]c1cc(F)cc2cccnc12	13222982	351367214	/nfs/dbraw/zinc/36/72/14/351367214.db2.gz	SCUWALYGODIPCH-UHFFFAOYSA-N	-1	1	163.151	2.080	50	0	in-vitro	AEAAMM
[O-]c1cc(F)cc(Br)c1	12957254	351367834	/nfs/dbraw/zinc/36/78/34/351367834.db2.gz	JCPJGUPQZDEZQH-UHFFFAOYSA-N	-1	1	190.999	2.294	50	0	in-vitro	AEAAMM
[O-]c1cc2cc[nH]c2cc1F	21982549	351408929	/nfs/dbraw/zinc/40/89/29/351408929.db2.gz	XQJHCCZRXUOIGW-UHFFFAOYSA-N	-1	1	151.140	2.013	50	0		AEAAMM
CC(C)C(=O)c1ccc([O-])cc1	32144061	351426259	/nfs/dbraw/zinc/42/62/59/351426259.db2.gz	HUXBPJVVEDIIEO-UHFFFAOYSA-N	-1	1	164.204	2.231	50	0		AEAAMM
CCOc1cc(F)c([O-])c(F)c1	38529897	351481918	/nfs/dbraw/zinc/48/19/18/351481918.db2.gz	OXLPDJVMIACZLM-UHFFFAOYSA-N	-1	1	174.146	2.069	50	0	in-vitro	AEAAMM
CCOc1cc(F)c([O-])cc1F	39129544	351495106	/nfs/dbraw/zinc/49/51/06/351495106.db2.gz	WKWDRPSHBBFMSA-UHFFFAOYSA-N	-1	1	174.146	2.069	50	0		AEAAMM
[O-]c1cc(F)ccc1C(F)F	47203421	351544308	/nfs/dbraw/zinc/54/43/08/351544308.db2.gz	QCFPJZKSFKOTRO-UHFFFAOYSA-N	-1	1	162.110	2.469	50	0		AEAAMM
CC(C)(Nc1ccccc1)[P@H](=O)[O-]	71774336	351613096	/nfs/dbraw/zinc/61/30/96/351613096.db2.gz	QFKIBXZORARTEH-UHFFFAOYSA-N	-1	1	199.190	2.302	50	0		AEAAMM
CCOc1ccc(F)c([O-])c1F	71867320	351614725	/nfs/dbraw/zinc/61/47/25/351614725.db2.gz	MGBIYPQQWRPKLL-UHFFFAOYSA-N	-1	1	174.146	2.069	50	0		AEAAMM
[O-]c1cnc(Cl)c(C(F)(F)F)c1	95763669	351673899	/nfs/dbraw/zinc/67/38/99/351673899.db2.gz	YPZNWJDFGOYBMM-UHFFFAOYSA-N	-1	1	197.543	2.459	50	0		AEAAMM
[O-]c1cc(Cl)c(F)cc1F	96328754	351680454	/nfs/dbraw/zinc/68/04/54/351680454.db2.gz	FJNAUWSPXWEXIW-UHFFFAOYSA-N	-1	1	164.538	2.324	50	0		AEAAMM
O=c1cc([O-])[nH]c2cc(Cl)ccc12	100291119	351694358	/nfs/dbraw/zinc/69/43/58/351694358.db2.gz	XGNGQJXCUMPRHN-UHFFFAOYSA-N	-1	1	195.605	2.299	50	0		AEAAMM
Cc1cccc(-n2[n-]c(C)cc2=O)c1	100968394	351702542	/nfs/dbraw/zinc/70/25/42/351702542.db2.gz	NCCAQJGPXDQZNI-UHFFFAOYSA-N	-1	1	188.230	2.195	50	0		AEAAMM
CCOc1ccc(Cl)c([O-])c1	238283426	351819443	/nfs/dbraw/zinc/81/94/43/351819443.db2.gz	FDVWASVXUPYRNL-UHFFFAOYSA-N	-1	1	172.611	2.444	50	0		AEAAMM
[O-]c1cc(Cl)ccc1-c1cc[nH]n1	238693340	351823726	/nfs/dbraw/zinc/82/37/26/351823726.db2.gz	AIYKZADXHCJVCC-UHFFFAOYSA-N	-1	1	194.621	2.436	50	0		AEAAMM
[O-]c1ccc2[nH]ccc2c1F	16159015	371622481	/nfs/dbraw/zinc/62/24/81/371622481.db2.gz	KYZNICPMZHBROC-UHFFFAOYSA-N	-1	1	151.140	2.013	50	0	in-vitro	AEAAMM
Cc1cc(=O)n(-c2ccccc2C)[n-]1	101420421	409447651	/nfs/dbraw/zinc/44/76/51/409447651.db2.gz	DSEREVMRCRKRBM-UHFFFAOYSA-N	-1	1	188.230	2.195	50	0		AEAAMM
C[C@H]1CCc2cc([O-])ccc2C1=O	5376600	524440264	/nfs/dbraw/zinc/44/02/64/524440264.db2.gz	SJTCXXFPNYUGKO-ZETCQYMHSA-N	-1	1	176.215	2.157	50	0		AEAAMM
C[C@@H]1CCc2cc([O-])ccc2C1=O	5369794	524728010	/nfs/dbraw/zinc/72/80/10/524728010.db2.gz	SJTCXXFPNYUGKO-SSDOTTSWSA-N	-1	1	176.215	2.157	50	0		AEAAMM
[O-]c1cc(F)c(F)c(Cl)c1	114595330	526332700	/nfs/dbraw/zinc/33/27/00/526332700.db2.gz	BEZZBNYGPCGUKO-UHFFFAOYSA-N	-1	1	164.538	2.324	50	0	in-vitro	AEAAMM