smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1cccc(-c2cccc(CO)c2)c1	1259194	HQVVZRVJRPKQJD-UHFFFAOYSA-N	199.253	2.428	0	30	AEAC	
CCCC(C)=CC(=O)OCC	2388365	HDCPOYMRKNZICF-UHFFFAOYSA-N	156.225	2.296	0	30	AEAC	
C=Cc1cc(OC)c(OC)cc1OC	5998877	DAINMNHDGRVBQF-UHFFFAOYSA-N	194.230	2.355	0	30	AEAC	biogenic,in-vitro
CCCCC1(C(=O)O)CC1	71482984	TYBSOAUWRAKTNE-UHFFFAOYSA-N	142.198	2.041	0	30	AEAC	
CC(C)(C)[C@@H](C(=O)O)c1ccncc1	107136504	GSGJMCXZNINYPA-SECBINFHSA-N	193.246	2.296	0	30	AEAC	
CC(=O)O[C@@H]1CC[C@@H]2CCC[C@H]21	256081292	IKLDZMFNXHKBOL-IVZWLZJFSA-N	168.236	2.128	0	30	AEAC	
O=C(O)CCCCCCCF	2040762	SAEPUDOYZJDXEX-UHFFFAOYSA-N	162.204	2.381	0	30	AEAC	
C[C@@H]1CCc2cccc(O)c21	6031169	HZJPNSZTILZSPN-SSDOTTSWSA-N	148.205	2.442	0	30	AEAC	
CC1=CC[C@H](C(C)C)[C@H](O)C1	14588939	UDQXLNRIDGDFAR-NXEZZACHSA-N	154.253	2.360	0	30	AEAC	endogenous,in-man
OC/C=C/CC/C=C/CC/C=C/CO	34611678	PLGQXTUULJHUAY-FFWAUJBHSA-N	196.290	2.200	0	30	AEAC	
COC1(C(=O)O)CCCCCCC1	41922951	SSYMAKHAABBZOQ-UHFFFAOYSA-N	186.251	2.201	0	30	AEAC	
O=C(O)c1ccc(F)c2ccoc12	238668216	IXSTVBXPFWEXBU-UHFFFAOYSA-N	180.134	2.270	0	30	AEAC	
C/C=C1/C[C@H]2C[C@H]1[C@@H]1CCC(=O)O[C@@H]12	299803366	LLVFKEOMLYDSGT-DJCGKBLRSA-N	192.258	2.294	0	30	AEAC	
Cc1cc(N)cc2cc[nH]c12	34556817	MGYKDIVTQIGVNS-UHFFFAOYSA-N	146.193	2.059	0	30	AEAC	
O=C(C1CCCC1)C1CC1	37464237	YXFMOQKVIGBGML-UHFFFAOYSA-N	138.210	2.156	0	30	AEAC	
CNCC1(OC)CCC(C)(C)CC1	306379862	UTTKNOOQISGUTP-UHFFFAOYSA-N	185.311	2.191	0	30	AEAC	
CC1(C)CC(C)(C)C(=S)N1	33845343	RROOOVCAILJVSV-UHFFFAOYSA-N	157.282	2.112	0	30	AEAC	
C[C@H](N)[C@@H]1CCCc2ccccc21	39111407	JBAVTFHQSFAWBO-ONGXEEELSA-N	175.275	2.454	0	30	AEAC	
Cc1ccc([C@H]2CN[C@H](C)C2)cc1	70586620	XVLMYNSFQWWMQV-ZYHUDNBSSA-N	175.275	2.460	0	30	AEAC	in-vitro
CN1CC[C@H]2CCCC[C@H]2C1	145402823	MMCXKYPKYQMCRM-ZJUUUORDSA-N	153.269	2.128	0	30	AEAC	
CCc1ccc(O)c(CC)c1O	21984358	BGRKRQSDUDWDQB-UHFFFAOYSA-N	166.220	2.223	0	30	AEAC	
COc1ccc(C(C)C)cc1CO	41201281	ARKKBTYWUFSGIW-UHFFFAOYSA-N	180.247	2.311	0	30	AEAC	
CNC[C@H]1CCCc2sc(C)nc21	39340294	YMPQTOGHEILJPC-MRVPVSSYSA-N	196.319	2.091	0	30	AEAC	in-vitro
C=CC(=O)OC1(C)CCCCC1	39391969	CJCGDEYGAIPAEN-UHFFFAOYSA-N	168.236	2.438	0	30	AEAC	
COc1ccc([C@@H](CO)C(C)C)cc1	41206718	FGSAKKPRJLEBBG-LBPRGKRZSA-N	194.274	2.427	0	30	AEAC	
c1ncc2cc3ncsc3cc2n1	45237001	UCDXWKAAKZGOLX-UHFFFAOYSA-N	187.227	2.240	0	30	AEAC	
OC[C@@H]1CCC[C@@H](C(F)(F)F)C1	84348660	ADWFXAOWIYRGPS-RNFRBKRXSA-N	182.185	2.347	0	30	AEAC	
CN[C@@H]1Cc2ccc(Cl)cc2C1	60071367	HBJGBMRDHFYFIG-SNVBAGLBSA-N	181.666	2.027	0	30	AEAC	
CCCN[C@@H]1CCCc2cccnc21	85789416	CEQKAGKGPVMRMS-LLVKDONJSA-N	190.290	2.459	0	30	AEAC	in-vitro
C[C@@H](O)[C@H]1CC[C@H](C)CC1	263589429	KAUADGCMTGZSPE-IWSPIJDZSA-N	142.242	2.194	0	30	AEAC	
Cc1ccc2c(c1)NC(=O)C[C@H](C)O2	161131	PMOXBZWAOHVZOL-QMMMGPOBSA-N	191.230	2.105	0	30	AEAC	
CN[C@H]1Cc2ccc(Cl)cc2C1	60071369	HBJGBMRDHFYFIG-JTQLQIEISA-N	181.666	2.027	0	30	AEAC	
C[C@H]1C2CCC(CO)(CC2)[C@@H]1C	1041055	SUTZCKXJNGAYJD-NKVNRFPTSA-N	168.280	2.441	0	30	AEAC	
Cc1ccc(C(C)C)c(O)c1N	2539583	SCBMXGBZXCDNLH-UHFFFAOYSA-N	165.236	2.406	0	30	AEAC	
O=C(O)c1c(S)cccc1Cl	34295572	AQKPOJRMYFQSLX-UHFFFAOYSA-N	188.635	2.327	0	30	AEAC	
Cc1ccc([C@@H]2CN[C@@H](C)C2)cc1	70586619	XVLMYNSFQWWMQV-JQWIXIFHSA-N	175.275	2.460	0	30	AEAC	in-vitro
CCCCC12CC(C(=O)O)(C1)C2	220169212	QLQFEPICHLNDCI-UHFFFAOYSA-N	168.236	2.432	0	30	AEAC	
O=c1occc2ccc(Cl)cc12	35986312	MFBFJLYXDWGCKN-UHFFFAOYSA-N	180.590	2.446	0	30	AEAC	
Clc1nsnc1C1CC1	84025713	JDIDGRAAHFYMTC-UHFFFAOYSA-N	160.629	2.069	0	30	AEAC	
Nc1ccc(-c2ccc(N)c(N)c2)cc1	112961581	RVYIVHUVZXDTGN-UHFFFAOYSA-N	199.257	2.100	0	30	AEAC	
NC[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]3CC[C@@H](C3)[C@H]21	256297341	IEYQVYKGCHQONX-BMLQCNMVSA-N	191.318	2.263	0	30	AEAC	
OC[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21	2534455	HSPRVWPULGKMRC-LXUNUROVSA-N	166.264	2.051	0	30	AEAC	
C=C=C(C)c1ccccn1	39051840	GKJPLRIMNUPZJI-UHFFFAOYSA-N	131.178	2.270	0	30	AEAC	
CCOc1ccc(C(=O)CF)cc1	39054954	MKIFDFOEJUJQGG-UHFFFAOYSA-N	182.194	2.238	0	30	AEAC	
CC(=O)O[C@@H](C)[C@H]1CC=CCC1	141928578	OTGFBFOFOBYLTD-WPRPVWTQSA-N	168.236	2.294	0	30	AEAC	
CCCCCCO[C@H](C)C(=O)O	20506691	DPHRJRNNUWUSSV-MRVPVSSYSA-N	174.240	2.056	0	30	AEAC	
C[C@H]1CN[C@@H](c2ccccc2)C1	3705299	OVCVERGEPCICMG-MWLCHTKSSA-N	161.248	2.357	0	30	AEAC	in-vitro
Cc1ccsc1[C@@H]1CCCN1	3732468	DELBJMKISXIWMP-QMMMGPOBSA-N	167.277	2.481	0	30	AEAC	
CCc1ccc2c(c1)[C@H](O)CCO2	33494974	VBYFSLDMGVADKA-SNVBAGLBSA-N	178.231	2.065	0	30	AEAC	in-vitro
COc1ccc2c(c1)C(C)(C)CNC2	39201079	FFSDUEDAAQFMHC-UHFFFAOYSA-N	191.274	2.076	0	30	AEAC	
Cc1csc(Cl)c1N	44564053	NFBLTDKTVSFTRX-UHFFFAOYSA-N	147.630	2.292	0	30	AEAC	
O=C1CCC[C@@H]1CCCF	88025979	BKSKABCGVCWLHM-SSDOTTSWSA-N	144.189	2.105	0	30	AEAC	in-vitro
CN[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C	200682064	KUNCCMAQTBTWDW-DOLQZWNJSA-N	167.296	2.277	0	30	AEAC	
CC[C@@]12C[C@H]3C[C@H]1[C@H]2[C@H]3OC	256766058	MTDYTPWUZGEKKE-SQQIUAQRSA-N	152.237	2.067	0	30	AEAC	
O=C1CCCC[C@@H]2O[C@H]2CCC1	536553502	NVFVCZPXOQUWRD-UWVGGRQHSA-N	168.236	2.067	0	30	AEAC	
CC1=CC[C@@H](C(C)C)[C@@H](O)C1	14588936	UDQXLNRIDGDFAR-UWVGGRQHSA-N	154.253	2.360	0	30	AEAC	endogenous,in-man
COc1cccc2c(C=O)c(C)[nH]c12	40434573	RKIMRJGRXUMIMB-UHFFFAOYSA-N	189.214	2.297	0	30	AEAC	
C[C@@H](N)c1cccc2c1CCC2	211970409	NTFRABUEOUYTHK-MRVPVSSYSA-N	161.248	2.195	0	30	AEAC	
C[C@@](F)(CC1CCCC1)C(=O)O	219452282	OTKDTVFHPDYFSC-SECBINFHSA-N	174.215	2.380	0	30	AEAC	
Cc1cc(CO)c2cc(N)sc2c1	238527985	DIMWWWWFFVZXCO-UHFFFAOYSA-N	193.271	2.284	0	30	AEAC	
CCC[C@H]1CCC(=O)[C@H](OC)C1	306333225	SLRDAVXRCCQBHO-WCBMZHEXSA-N	170.252	2.171	0	30	AEAC	
CCCC(=O)C(F)(F)Cl	1675526	BTPQMMIQQIDQKZ-UHFFFAOYSA-N	156.559	2.187	0	30	AEAC	
O=C(OCc1ccco1)c1ccco1	1687989	RRYLJIZZSKSDGN-UHFFFAOYSA-N	192.170	2.230	0	30	AEAC	
COc1cccc(-c2cn[nH]c2)c1	49805160	WKGQODOYMYFWOE-UHFFFAOYSA-N	174.203	2.085	0	30	AEAC	
CON[C@@H]1CCCOc2ccccc21	78210679	XKGRWFMQDBHYOC-SNVBAGLBSA-N	193.246	2.051	0	30	AEAC	in-vitro
CN[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C	139842141	KUNCCMAQTBTWDW-JXUBOQSCSA-N	167.296	2.277	0	30	AEAC	
CC[Si](C)(C)CCCN	197459136	RZBLNAQTONJBQI-UHFFFAOYSA-N	145.322	2.064	0	30	AEAC	
O=C1C[C@H](c2ccc(Cl)cc2)CO1	33506057	FJIIHITUMSUKIQ-QMMMGPOBSA-N	196.633	2.371	0	30	AEAC	
C1CCCC([C@H]2CCN2)CC1	84330810	LOXCVXPUUCWXAC-SNVBAGLBSA-N	153.269	2.319	0	30	AEAC	
O=C1CCC[C@@H](n2cc(Cl)cn2)C1	86601618	UQWCAYJRPRRVMT-MRVPVSSYSA-N	198.653	2.221	0	30	AEAC	in-vitro
CCN[C@H]1CCCC1(C)C	86855608	KNPBUGSTWWKSTC-QMMMGPOBSA-N	141.258	2.175	0	30	AEAC	
Clc1noc(-c2cccs2)n1	95218224	VLHJCPHPRWXLNE-UHFFFAOYSA-N	186.623	2.452	0	30	AEAC	in-vitro
CC1(C)CC(NC2CC2)CC(C)(C)N1	199624398	JKUCUSIENQHGRQ-UHFFFAOYSA-N	196.338	2.048	0	30	AEAC	
C[C@@H](C[C@@H]1C=CCC1)N(C)C	1996486	RRBUJMKAFHUPIE-VHSXEESVSA-N	153.269	2.293	0	30	AEAC	
C[C@H](O)c1csc(C2CC2)n1	70843179	HNLPYAMSZVGBFC-YFKPBYRVSA-N	169.249	2.074	0	30	AEAC	
CONC[C@@H]1CSc2ccccc21	86104134	BAQQFLVPPVLLFW-MRVPVSSYSA-N	195.287	2.027	0	30	AEAC	in-vitro
CCc1nc(C(C)C)ccc1CO	95949966	RKDKDVCKDYBVOO-UHFFFAOYSA-N	179.263	2.260	0	30	AEAC	in-vitro
Cc1ccc(CN(C)C)cc1	6070857	JAOPKYRWYXCGOQ-UHFFFAOYSA-N	149.237	2.057	0	30	AEAC	
FC(F)(F)c1ccc[nH]1	34566631	IVDHYYCFEMRCDZ-UHFFFAOYSA-N	135.088	2.034	0	30	AEAC	
O=C(C1=CC=CCC1)C(F)(F)F	39054900	TVPMHAWGCQPQSI-UHFFFAOYSA-N	176.137	2.394	0	30	AEAC	
C=C=C[C@](C)(CCC)OC(=O)NC	39094476	VUAOIXSGMKGUFV-SNVBAGLBSA-N	183.251	2.242	0	30	AEAC	
N[C@@H]1CCC[C@@H]1C1CCCC1	39111585	MYBGJAXNVXWOKZ-NXEZZACHSA-N	153.269	2.304	0	30	AEAC	
C[C@@H]1Cc2cc([C@@H](C)O)ccc2O1	40261877	AWTLQROWORGMKX-HTQZYQBOSA-N	178.231	2.063	0	30	AEAC	
CCCCSc1cc(N)nc(N)c1	53277179	ZWFGEMIQVRPUAW-UHFFFAOYSA-N	197.307	2.138	0	30	AEAC	
CCOc1cc(S)c(N)cc1F	82474527	RVNWWSCIBSIOQF-UHFFFAOYSA-N	187.239	2.095	0	30	AEAC	
CCOC(=O)c1sc(CC)nc1C	95883628	JPMQBORRLKYYPC-UHFFFAOYSA-N	199.275	2.191	0	30	AEAC	in-vitro
N[C@H](C(F)F)C1CCC(F)(F)CC1	885794749	ZDYLYNFRMGDHKT-LURJTMIESA-N	199.191	2.404	0	30	AEAC	
Cc1cc(C)c(C)nc1C	2038438	ZAAVUWIYUMVQJG-UHFFFAOYSA-N	135.210	2.315	0	30	AEAC	
CCN(CCCNC)c1ccccc1	42226625	MVZSKUUGENFDFG-UHFFFAOYSA-N	192.306	2.122	0	30	AEAC	
Sc1cccc([C@@H]2CCCN2)c1	72201522	ZMLUTSZKAPOYJO-JTQLQIEISA-N	179.288	2.400	0	30	AEAC	
COc1ccc2c(c1CO)CCCC2	213632574	DUXUSLLGHPYFIJ-UHFFFAOYSA-N	192.258	2.066	0	30	AEAC	
CN[C@@H](c1ccccc1)C1CC1	35465259	JDUBUKLTCBRTES-NSHDSACASA-N	161.248	2.357	0	30	AEAC	
O=C1CCC[C@@H]1Oc1ccccc1	98188823	BLJQDYYIDRRVOZ-NSHDSACASA-N	176.215	2.187	0	30	AEAC	
CC(C)(C)O[C@H]1CC[C@H](N)CC1	100444574	IJCTXLVZPMAIJS-DTORHVGOSA-N	171.284	2.071	0	30	AEAC	
CCNc1cc(N)ccc1C	5139744	MLYFGLAUZWJGCX-UHFFFAOYSA-N	150.225	2.009	0	30	AEAC	
COC(=O)[C@@H]1CCC(C)=C(C)C1	21995891	MLXHWXTWIQUFRX-SECBINFHSA-N	168.236	2.296	0	30	AEAC	
O=Cc1cc[nH]c1-c1ccccc1	32210261	AXOISOXQFSFKBI-UHFFFAOYSA-N	171.199	2.494	0	30	AEAC	
CC(C)[C@@H]1CC[C@@H]2CCCN21	39103232	SZQYMYBGYNPADG-UWVGGRQHSA-N	153.269	2.269	0	30	AEAC	
COc1cc(F)c2c(c1)[C@@H](N)CCC2	54742280	SFFREFZFKNSDSJ-NSHDSACASA-N	195.237	2.170	0	30	AEAC	
CN(C)c1ccc(C2CC2)cn1	91366421	BJBLCBSSWLWCPO-UHFFFAOYSA-N	162.236	2.025	0	30	AEAC	
CCN(CC)CCCC1CCNCC1	50952261	LDMFKPVKXQXQOR-UHFFFAOYSA-N	198.354	2.108	0	30	AEAC	in-vitro
CC1(C)C[C@@H](n2cccn2)C(C)(C)O1	98210225	OJOYIFJAHKTWEL-SECBINFHSA-N	194.278	2.402	0	30	AEAC	in-vitro
CC1(C)CC(=O)c2cccc(N)c2O1	213527696	CGVDZHDACJPWOQ-UHFFFAOYSA-N	191.230	2.013	0	30	AEAC	
CC(C)(C)c1cc(Cl)nc(N)n1	72193095	NHLBQXLNPWUMCI-UHFFFAOYSA-N	185.658	2.010	0	30	AEAC	
C[C@H]1C[C@@]1(C(=O)O)c1cccs1	76606828	GRFWHJWJLGGMAR-RCOVLWMOSA-N	182.244	2.110	0	30	AEAC	
OC1CC2(CCCCC2)C1	87440031	DPAJEZBCBYLOPF-UHFFFAOYSA-N	140.226	2.092	0	30	AEAC	
CC[C@@H](N)CCCC(F)(F)F	44400573	CVLHQGYNBVJTJY-ZCFIWIBFSA-N	169.190	2.456	0	30	AEAC	
NCc1ccc(-c2ccsc2)nc1	96034681	KJQAHBRYXFRMHD-UHFFFAOYSA-N	190.271	2.269	0	30	AEAC	
C[C@H](CN)c1cc(F)cc(F)c1	41168397	YJZOCDWAOXJRTK-ZCFIWIBFSA-N	171.190	2.027	0	30	AEAC	
CC(C)CC(=O)C1CCOCC1	68956580	AUMNEQZRTWJFLC-UHFFFAOYSA-N	170.252	2.028	0	30	AEAC	
Fc1ccc(F)c(Cc2c[nH]cn2)c1	104398948	SXIOGRFLQKRMTJ-UHFFFAOYSA-N	194.184	2.279	0	30	AEAC	
CC(C)(C)c1ccc(N)cc1C(=O)O	214728633	TVJBTWASVFUUFR-UHFFFAOYSA-N	193.246	2.265	0	30	AEAC	
O=Cc1cc(F)c2c(c1)CCC2	2265385287	CVWSVWXHZQHESB-UHFFFAOYSA-N	164.179	2.127	0	30	AEAC	
Cc1[nH]c2ccccc2c1N	19772512	QYTPPLBWUMVALC-UHFFFAOYSA-N	146.193	2.059	0	30	AEAC	
C[Si](C)(C)c1cc(C2CC2)no1	221282713	FAYQTRUUAYAZHI-UHFFFAOYSA-N	181.311	2.097	0	30	AEAC	in-vitro
COC(=O)[C@H](C)c1cc(C)cc(F)c1	86692583	QQQRZMQRASMLRI-MRVPVSSYSA-N	196.221	2.411	0	30	AEAC	
COc1cc(Cl)ncc1C	88189790	QYYIDJBSIZZUPQ-UHFFFAOYSA-N	157.600	2.052	0	30	AEAC	
Oc1ccc(C(F)(F)F)s1	104459501	LMFOZOVTKSTDTK-UHFFFAOYSA-N	168.139	2.473	0	30	AEAC	
CC(F)(F)C(C)(C)CCO	697155376	MSNVWFYCEYIHHN-UHFFFAOYSA-N	152.184	2.050	0	30	AEAC	
CC1=C[C@H](O)[C@@H](C(C)C)CC1	4095998	HPOHAUWWDDPHRS-ZJUUUORDSA-N	154.253	2.360	0	30	AEAC	endogenous,in-man
CCOC(=O)[C@@H](CC)C(F)(F)F	38672029	PZBFWLHXZOLQTQ-RXMQYKEDSA-N	184.157	2.138	0	30	AEAC	
CC1(C)CCC2(CCN2)CC1	84179152	UBBDDPKMVMMPEL-UHFFFAOYSA-N	153.269	2.319	0	30	AEAC	
C[C@H]1CC[C@H](C2CCC2)CN1	221567476	QYOGOBFWMUCPCC-WPRPVWTQSA-N	153.269	2.175	0	30	AEAC	
CC(=O)[C@@]12C[C@H]3C[C@H](C[C@H]1C3)C2	307372790	VMCFOTARMDNPPQ-CKIJPRSSSA-N	164.248	2.402	0	30	AEAC	
FC(F)(F)[C@H]1NC2CCC1CC2	2265385365	OFQZFXXHGISLOO-AHXFUIDQSA-N	179.185	2.079	0	30	AEAC	
CC[C@H](C)OC(=O)CC(C)C	5925019	QPZJVNQNKWDDEQ-QMMMGPOBSA-N	158.241	2.374	0	30	AEAC	
c1ccc(CNc2cnoc2)cc1	22000936	WPDBLRIZJWJLSO-UHFFFAOYSA-N	174.203	2.287	0	30	AEAC	
C=CC(=O)O[C@H](C)CCCC	33604848	HRKWOOHVRHBXHJ-MRVPVSSYSA-N	156.225	2.294	0	30	AEAC	
C[C@H]1CCC[C@@H](CN)CC1	83427423	IHSVXVGXOSYWRY-DTWKUNHWSA-N	141.258	2.162	0	30	AEAC	
COC(=O)[C@@H]1[C@H]2CC[C@H](C2)C1(C)C	104371293	RIRHRDQSVNKELB-YIZRAAEISA-N	182.263	2.232	0	30	AEAC	
CCCCC[C@@H](C)C(=O)OC	32153805	FUZYFWJHBYRPIP-MRVPVSSYSA-N	158.241	2.376	0	30	AEAC	
CC[C@H](NC1CC1)C(C)C	37183792	OOAZJDVTJMSYNW-VIFPVBQESA-N	141.258	2.173	0	30	AEAC	
COc1cc(C2CC2)ccc1C(=O)O	1250032264	HCDCMPFWLQZCPD-UHFFFAOYSA-N	192.214	2.271	0	30	AEAC	
O=C1CCCCC12CCC2	2032349	IPJCEPFNIQBJSQ-UHFFFAOYSA-N	138.210	2.300	0	30	AEAC	
CC(C)=CC[C@@H]1CCCNC1	134209735	JFZYEJLDVBYFQT-JTQLQIEISA-N	153.269	2.342	0	30	AEAC	
CC(C)Cc1c(CO)noc1C1CC1	308521630	HZKNJMAPWWZRFH-UHFFFAOYSA-N	195.262	2.243	0	30	AEAC	
CCc1ccc(C)c(O)c1	1995231	AYGDIAGADYTJRY-UHFFFAOYSA-N	136.194	2.263	0	30	AEAC	
Cc1c(C(=O)O)ccc2c1C[C@H](C)O2	14984966	BBZIMTDQSYOIJL-LURJTMIESA-N	192.214	2.017	0	30	AEAC	
Cc1ccc2cc3n(c2c1)CCNC3	39115155	XSNBVERMPZEHLC-UHFFFAOYSA-N	186.258	2.053	0	30	AEAC	
CC/C=C\C[C@H]1CC=CC(=O)O1	196273842	VYPONAGZHAJHGT-TYRPZCRBSA-N	166.220	2.214	0	30	AEAC	
CCSc1ncc(F)c(Cl)n1	196977610	PZTXHQIAXSYJQN-UHFFFAOYSA-N	192.646	2.381	0	30	AEAC	
CC(C)(C)O[C@H]1CC(=O)C12CCC2	299805235	DSQCGXGHJZTQEE-VIFPVBQESA-N	182.263	2.313	0	30	AEAC	
CCc1ccc(Cc2c[nH]cn2)o1	34334020	QWOGZOIOXRDMQJ-UHFFFAOYSA-N	176.219	2.156	0	30	AEAC	
Cc1ccc(C)c2c1OCC[C@@H]2N	36928612	WZWLBFFVAANRJP-VIFPVBQESA-N	177.247	2.086	0	30	AEAC	
Cc1cc(Cl)n(C(C)C)n1	85019107	FZOVJJIFFYMXMN-UHFFFAOYSA-N	158.632	2.426	0	30	AEAC	
[O]c1cccc2scnc12	100719281	SQJDKAJGOIWUTC-UHFFFAOYSA-N	150.182	2.440	0	30	AEAC	
Cc1ccccc1[C@@]1(F)CCNC1	107126967	IWMVHGCXCQGGBU-LLVKDONJSA-N	179.238	2.153	0	30	AEAC	in-vitro
CCCn1ccc2ccncc21	149935601	RUCDIEOEVJXWED-UHFFFAOYSA-N	160.220	2.446	0	30	AEAC	
CCNc1nc2ccccc2o1	336465	JMILZRZKPMRTRJ-UHFFFAOYSA-N	162.192	2.260	0	30	AEAC	
Cc1ccc2c(C(=O)O)c(C)[nH]c2c1	71863899	RINOZWROKFEBLM-UHFFFAOYSA-N	189.214	2.483	0	30	AEAC	in-vitro
Nc1nc(Cl)c2cccc(F)c2n1	214913849	AELDLAOUZMMVDD-UHFFFAOYSA-N	197.600	2.005	0	30	AEAC	
COC(=O)c1cccc2c1[C@H](C)CN2	260014983	AUYVXPWTIGXOBO-SSDOTTSWSA-N	191.230	2.002	0	30	AEAC	
C[C@H]1CNCC[C@H](c2ccccc2)O1	725241365	PDSREWBLTAMGGF-CMPLNLGQSA-N	191.274	2.126	0	30	AEAC	
c1ccn(-c2nnc(C3CC3)s2)c1	155112	QFBVSEVZDCQTGX-UHFFFAOYSA-N	191.259	2.206	0	30	AEAC	
CC1=CC[C@H](C(=O)O)C1(C)C	5767086	ZRVJUIDXQSYDBJ-SSDOTTSWSA-N	154.209	2.063	0	30	AEAC	
CCCCc1ncncc1C	39052197	BFHCVOIVMIDWKP-UHFFFAOYSA-N	150.225	2.128	0	30	AEAC	
C[C@H](O)c1cc(F)c(F)cc1F	91363846	RIRHPWCWRLZXAM-BYPYZUCNSA-N	176.137	2.157	0	30	AEAC	
COc1cc2cc[nH]c2nc1Cl	95919846	FZXUMNQHGLZWIR-UHFFFAOYSA-N	182.610	2.225	0	30	AEAC	in-vitro
CC[C@@H](NC1CC1)C(C)C	37183793	OOAZJDVTJMSYNW-SECBINFHSA-N	141.258	2.173	0	30	AEAC	
CC/C=C\CCOC(=O)CCC(C)=O	38643025	WVABNTSULPSDJL-PLNGDYQASA-N	198.262	2.255	0	30	AEAC	
Nc1c(Cl)cnc2ccccc12	41702166	GGTTXDIQVCXFIH-UHFFFAOYSA-N	178.622	2.470	0	30	AEAC	in-vitro
NCCCCC(F)(F)C(F)(F)F	44249054	LVOCNPQKKSBPJO-UHFFFAOYSA-N	191.143	2.313	0	30	AEAC	
N[C@@H]1CCc2ccc(OC(F)F)cc21	104516609	HSESMZJIQAZLAC-SECBINFHSA-N	199.200	2.234	0	30	AEAC	
COC1(C(=O)O)CCC(C)(C)CC1	107172993	KJPQAGIJTCISRD-UHFFFAOYSA-N	186.251	2.056	0	30	AEAC	
NC12CC3C[C@@](F)(C1)C[C@@](F)(C3)C2	115165327	SIZUPHQRAFPCNJ-ZNHWEVIXSA-N	187.233	2.098	0	30	AEAC	
S=c1cccco1	32297149	SCXKWEIRWVHPIN-UHFFFAOYSA-N	112.153	2.009	0	30	AEAC	
C[C@@H]1CCN[C@H]1c1ccccc1	3733551	CWOJBVGDNJVMNZ-MWLCHTKSSA-N	161.248	2.357	0	30	AEAC	
C/C=C/C[S@@](=O)c1ccccc1O	33840936	QNLIXJRNSDQDKQ-IBUXWKBASA-N	196.271	2.076	0	30	AEAC	
Cc1cc2cnccc2cc1O	39060295	LSQCAPPMCXLOAX-UHFFFAOYSA-N	159.188	2.249	0	30	AEAC	
C1=Cc2cc3ocnc3cc2C1	39128765	CPIMAQGKJQQTKC-UHFFFAOYSA-N	157.172	2.397	0	30	AEAC	
NCc1nsc2ccc(Cl)cc12	75601033	XVGAOHPRNCVUTD-UHFFFAOYSA-N	198.678	2.408	0	30	AEAC	
CC(C)=CCC[C@H](C)N	2015556	LINQVIAARQIDQJ-QMMMGPOBSA-N	127.231	2.080	0	30	AEAC	in-vitro
Cc1cc(O)cc2[nH]ccc12	14984666	IZFUTCMHTCJGQR-UHFFFAOYSA-N	147.177	2.182	0	30	AEAC	
COC(C)(COc1ccccc1)OC	15041992	AJVJJQGKHNVVNQ-UHFFFAOYSA-N	196.246	2.074	0	30	AEAC	
C[C@@H](N)c1c(F)cc(F)cc1F	19971687	SHTDOEJRDZKMMX-SCSAIBSYSA-N	175.153	2.124	0	30	AEAC	
CCC(/C=C\C(=O)O)CC	33953564	JUAHIVUUUQRPLE-WAYWQWQTSA-N	142.198	2.063	0	30	AEAC	
ClC(Cl)(Cl)c1ncc[nH]1	34179914	IQNBALXXHBGQME-UHFFFAOYSA-N	185.441	2.236	0	30	AEAC	
CCc1ccc(C(C)=O)c(C)n1	39071464	KBGYONBZNKTSLD-UHFFFAOYSA-N	163.220	2.155	0	30	AEAC	
CCCCCC[C@H](O)C1CCNCC1	87650301	GWJDKOYBXKDYTJ-LBPRGKRZSA-N	199.338	2.317	0	30	AEAC	
CC(=O)c1cc(Cl)cc(C(C)=O)n1	34501475	HVWKKCHGZJFEQD-UHFFFAOYSA-N	197.621	2.140	0	30	AEAC	
CP(C)(=O)C(F)(F)F	96328706	SWIBLOZILXBMKX-UHFFFAOYSA-N	146.048	2.129	0	30	AEAC	
C[C@@H]1[C@@H](CN)CCC[C@H]1C	238853546	JYOFDIXJDYSDII-HRDYMLBCSA-N	141.258	2.017	0	30	AEAC	in-vitro
C=CN(CCc1ccccc1)C(C)=O	39126039	RXKURAFHYWEQPP-UHFFFAOYSA-N	189.258	2.221	0	30	AEAC	
CCCC[C@@H]1CCCNC1	6778683	HWWOYRDUDOPLLL-SECBINFHSA-N	141.258	2.176	0	30	AEAC	in-vitro
OCCCSc1ccc(F)cc1	34061005	XUJMKBHMHJZARX-UHFFFAOYSA-N	186.251	2.300	0	30	AEAC	
N[C@@H]1CC12CCCCCC2	52126479	WTMHTDXOGVKBED-MRVPVSSYSA-N	139.242	2.058	0	30	AEAC	
CC(C)CNCc1ccc(Cl)cn1	70624939	MBJWETBURAHAIA-UHFFFAOYSA-N	198.697	2.481	0	30	AEAC	
O=C1[C@H]2CC[C@@]1(c1ccccc1)C2	215146986	AGRPDZOESHJYNX-CABZTGNLSA-N	172.227	2.307	0	30	AEAC	
Nc1ccc(C2CC2)c(Cl)n1	238637289	ZQGKISWYQVINJU-UHFFFAOYSA-N	168.627	2.195	0	30	AEAC	
OC[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	238809624	YAQCYZLLBMLGOB-QHZLYTNSSA-N	166.264	2.051	0	30	AEAC	
CC(C)C1(C)OCC(C)(C)CO1	5359582	IXOFPNRLOQANTH-UHFFFAOYSA-N	172.268	2.432	0	30	AEAC	
NCCO[C@@H]1CCCc2ccccc21	19264575	VNFRLDLUPSCDLT-GFCCVEGCSA-N	191.274	2.039	0	30	AEAC	
CNc1ccc(F)cc1C(C)=O	39072147	ZLTDLMUWJMSUNT-UHFFFAOYSA-N	167.183	2.070	0	30	AEAC	
CO[C@H]1CCC(F)=C(F)C1	39088345	RAZOQXGUZMSLDE-YFKPBYRVSA-N	148.152	2.336	0	30	AEAC	
C1=Cc2cnoc2C=CS1	39112853	DQTMHZSENVWYCG-UHFFFAOYSA-N	151.190	2.363	0	30	AEAC	
CO[C@@H](c1ccccc1Cl)[C@H](C)N	43053537	JDROQHVHGGPYFX-OIBJUYFYSA-N	199.681	2.375	0	30	AEAC	in-vitro
N[C@H](C[C@@H]1CCOC1)c1ccccc1	54681531	HYIULQRVPYFTAK-CMPLNLGQSA-N	191.274	2.113	0	30	AEAC	in-vitro
OC[C@@H]1C[C@@H]1[C@@H]1C[C@H]1c1ccccc1	307211252	SNNZUVSAKBFUAR-CYDGBPFRSA-N	188.270	2.419	0	30	AEAC	
C[C@@]1(C(=O)O)Cc2cccc(Cl)c21	725262065	ULOAQBZRCQYMSN-SNVBAGLBSA-N	196.633	2.238	0	30	AEAC	
O=C1CCC[C@H](C2CCCC2)O1	5188604	FBDVAVKHDCUJEK-SECBINFHSA-N	168.236	2.272	0	30	AEAC	
O=C(O)[C@H]1CCCC[C@@H]1n1cccc1	74248275	ONSWIAWKVXLJQB-UWVGGRQHSA-N	193.246	2.304	0	30	AEAC	
O=C(O)C[C@H]1CCCC12CC2	82407048	VECWLOAXNXPCLK-SSDOTTSWSA-N	154.209	2.041	0	30	AEAC	
Nc1nc(C2CCCCC2)ns1	36753226	CHRXCSKMDKMYLX-UHFFFAOYSA-N	183.280	2.168	0	30	AEAC	
CC(=O)C[C@]12CCC[C@@H]1C2	100101025	SQTCHBUCXXGLIN-BDAKNGLRSA-N	138.210	2.156	0	30	AEAC	
CCC1=CC(Cl)(Cl)C(=O)O1	104525728	HPCKUEVOOLDEAH-UHFFFAOYSA-N	181.018	2.011	0	30	AEAC	
C/C=C1/C[C@H]2C[C@H]1[C@@H]1CCC(=O)O[C@H]12	116145021	LLVFKEOMLYDSGT-ZITLXVKDSA-N	192.258	2.294	0	30	AEAC	
CNc1ccc2ncc(C)nc2c1C	5161465	PEYGRIHSRGTYRW-UHFFFAOYSA-N	187.246	2.288	0	30	AEAC	
O=C(O)[C@@H]1CCCC2(CCC2)C1	66055251	CJTZPIMCOFJEBF-MRVPVSSYSA-N	168.236	2.432	0	30	AEAC	
O=C1CCC[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	230484414	YINCMLNASBORJF-WYOJIJJFSA-N	162.232	2.178	0	30	AEAC	
CO[C@@H](c1ccc(Cl)cc1)[C@H](C)N	42947877	UDYBNDPRKUCJKP-OIBJUYFYSA-N	199.681	2.375	0	30	AEAC	in-vitro
C/C(=C/c1cccc(O)c1)[N+](=O)[O-]	44709715	PSRIKSDCVRDVKZ-ALCCZGGFSA-N	179.175	2.030	0	30	AEAC	
COc1cc(C)cc(OC)c1C(C)=O	82387438	PUIITOIZOJBGGN-UHFFFAOYSA-N	194.230	2.215	0	30	AEAC	
CCC[C@@H](C)C[C@H](C)CO	5648602	HVRFWRROUIDGQO-BDAKNGLRSA-N	144.258	2.441	0	30	AEAC	
Clc1cccc2c1CNCC21CC1	104395589	SNVIIJKIISNQQA-UHFFFAOYSA-N	193.677	2.475	0	30	AEAC	
O[C@@H]1c2ccccc2CC[C@@H]1F	214269728	IVZGIIWWMALWLW-VHSXEESVSA-N	166.195	2.004	0	30	AEAC	
CC1(C)C[C@]1(N)c1ccccc1	32188987	MCSHOUUMXJSRQD-NSHDSACASA-N	161.248	2.271	0	30	AEAC	
CC(C)c1nc2ccccc2nc1N	39115280	IRSRPTQGLZTLGL-UHFFFAOYSA-N	187.246	2.335	0	30	AEAC	
CC[Si](CC)(CC)CO	195758660	PGGUSMVPPUCFQR-UHFFFAOYSA-N	146.306	2.026	0	30	AEAC	
CO[C@@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12	256080811	SIARUXURUGLXOZ-LADJIXMOSA-N	164.248	2.234	0	30	AEAC	
O=C1CC2(CCCCC2)CCO1	5189009	PBCKZQMQHOUENP-UHFFFAOYSA-N	168.236	2.274	0	30	AEAC	
NCC[C@@H]1CC2CCC1CC2	211917528	GRTQEDXZJPQQDN-UDNWOFFPSA-N	153.269	2.162	0	30	AEAC	
N[C@@H]1c2ccccc2C2CC1C2	238674881	RRGZETHVHFWPME-AYVLWNQUSA-N	159.232	2.194	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@]1(C)O	256507411	LZVLXBZBYFFUDV-HRSIUBJKSA-N	180.291	2.440	0	30	AEAC	
N[C@@H]1CCNc2cccc(Cl)c21	306457131	YAORIHVPPHNYMK-SSDOTTSWSA-N	182.654	2.155	0	30	AEAC	
Nc1ccc(C2CCCCC2)nn1	44118119	WGMPDDZGSGMYFH-UHFFFAOYSA-N	177.251	2.107	0	30	AEAC	
Fc1ccc(-c2ncc[nH]2)c(F)c1F	82733974	FSMNQUNKDQSSJO-UHFFFAOYSA-N	198.147	2.494	0	30	AEAC	
CC(=O)[C@H]1C[C@H]2C=CC=C[C@H]1C2	100043111	YVVLJAXIGUBRTL-GARJFASQSA-N	162.232	2.344	0	30	AEAC	
CSC(=N)NCc1ccccc1	100994932	UFFSEUJJXSJCAV-UHFFFAOYSA-N	180.276	2.074	0	30	AEAC	in-vitro
Cc1ccc(C=O)c2c1CCC2	197600347	SRAOJVZUJSEHQP-UHFFFAOYSA-N	160.216	2.296	0	30	AEAC	
Cc1onc(-c2ccc(F)cc2)c1O	238496767	XJUXLUNTHAJJMH-UHFFFAOYSA-N	193.177	2.495	0	30	AEAC	
N[C@@H](c1ccsc1)C(F)(F)F	45206694	MOYLBHXBCYMVJQ-YFKPBYRVSA-N	181.182	2.310	0	30	AEAC	
Fc1ccc2c(c1)CC[C@@]21CCNC1	95742308	VQBKERXGUPDKFL-LBPRGKRZSA-N	191.249	2.003	0	30	AEAC	
C[C@@]12CCCC(=O)[C@@H]1CC2	104377336	FWTMYKRBOCLDKB-CBAPKCEASA-N	138.210	2.156	0	30	AEAC	
Cc1ccc2c(c1)CCN[C@@H]2C	11597421	YTEAMSMKABMLJD-SECBINFHSA-N	161.248	2.202	0	30	AEAC	
CCc1nc(C)c(CC)o1	32149766	ODHBNBMQEWMDTJ-UHFFFAOYSA-N	139.198	2.108	0	30	AEAC	
CC(=O)CCC=C(F)F	39068670	ONKZVZHCLOZBDU-UHFFFAOYSA-N	134.125	2.136	0	30	AEAC	
CC1=C[C@H](C)CC1	104370502	QIIAONVJAUZQQR-ZCFIWIBFSA-N	96.173	2.363	0	30	AEAC	
CCCCCO[C@H]1CCCC[C@H]1O	1695453	BSHPGCHSGNTBBX-MNOVXSKESA-N	186.295	2.497	0	30	AEAC	
CC(=O)c1ccc(S)cc1	6857225	QNGBRPMOFJSFMF-UHFFFAOYSA-N	152.218	2.178	0	30	AEAC	in-vitro
Nc1nc(-c2ccc(Cl)s2)c[nH]1	36157271	MPHYDYIYXCILFD-UHFFFAOYSA-N	199.666	2.374	0	30	AEAC	in-vitro
O[C@@H]1CCNc2ccc(Cl)cc21	71480005	CTGXTNYVBXBBFN-SECBINFHSA-N	183.638	2.189	0	30	AEAC	
BrC=C1CCOCC1	237966700	JZESAPQXAJWSCQ-UHFFFAOYSA-N	177.041	2.076	0	30	AEAC	
C[C@@H]1CN[C@H](C(F)(F)F)C[C@@H]1C	715088677	FTKXYFSURKTMKA-XVMARJQXSA-N	181.201	2.183	0	30	AEAC	
CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1O	4521487	IAIHUHQCLTYTSF-WEDXCCLWSA-N	154.253	2.194	0	30	AEAC	biogenic,in-vitro
CC(F)(F)[C@@H](O)c1ccccc1	34596581	XTMIRCNSUFKDAL-QMMMGPOBSA-N	172.174	2.375	0	30	AEAC	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC=O)C2	101269492	RDWUNORUTVEHJF-QXEWZRGKSA-N	182.263	2.374	0	30	AEAC	endogenous,in-man
COC(=O)c1ccc2c(c1C)CCC2	261186422	HVMORYOAGRUUNF-UHFFFAOYSA-N	190.242	2.270	0	30	AEAC	
CC[C@@H](CN(C)C)Nc1ccccc1	5140004	OTAYHFSMXRHJLB-NSHDSACASA-N	192.306	2.439	0	30	AEAC	
N[C@@H]1CCc2cc(F)c(Cl)cc21	104489489	XJFMHEBUVOSJBF-SECBINFHSA-N	185.629	2.425	0	30	AEAC	
Brc1cnoc1C1CC1	107348694	CZJSEMZMYVIVKD-UHFFFAOYSA-N	188.024	2.315	0	30	AEAC	
Cc1cc(C(F)F)ncc1C(=O)O	238521136	QQBRHCKOIGDFQL-UHFFFAOYSA-N	187.145	2.026	0	30	AEAC	
C[C@@H]1CCC[C@@H](N2CCC(=O)CC2)C1	37255775	JYZDQHHPRSMCHZ-GHMZBOCLSA-N	195.306	2.230	0	30	AEAC	in-vitro
Cc1ccccc1[C@H]1OC[C@H](C)O1	38615469	FBCXATUWPYULPO-ONGXEEELSA-N	178.231	2.429	0	30	AEAC	
C[C@H](N)c1nc(Cl)ccc1Cl	83591887	NKAAOKQCDNAZIK-BYPYZUCNSA-N	191.061	2.408	0	30	AEAC	
CC(=O)c1nccc(-c2ccccc2)n1	108344669	YYGIRCSLYUTUBG-UHFFFAOYSA-N	198.225	2.346	0	30	AEAC	
C[C@]12C=C[C@@H](N)C[C@H]1CCCC2	143875062	IAQJHTQLRTUUKN-MXWKQRLJSA-N	165.280	2.470	0	30	AEAC	
Cc1c(CN)noc1-c1ccccc1	66113446	HNJSVBUXCCYMDY-UHFFFAOYSA-N	188.230	2.109	0	30	AEAC	
CCN(Cl)c1ccc(C)cn1	85344711	CRPLMPNKUOJJTB-UHFFFAOYSA-N	170.643	2.370	0	30	AEAC	
OC1(c2c(F)cccc2F)CCC1	85754515	IABPSSJIZOJVSM-UHFFFAOYSA-N	184.185	2.336	0	30	AEAC	
Clc1ncccc1[C@H]1CCCN1	3732496	JOOVIPARVSUYQW-MRVPVSSYSA-N	182.654	2.160	0	30	AEAC	
C[C@H]1C(C(=O)O)=Cc2ccccc21	20232195	FCYXPVYPQBAIJT-SSDOTTSWSA-N	174.199	2.272	0	30	AEAC	in-vitro
CC(C)(C)[C@@H]1CCCC1=O	32302953	ANTDOKYDMPZASN-SSDOTTSWSA-N	140.226	2.402	0	30	AEAC	
CC/C=C/C(=O)NC(=O)OC(C)(C)C	39091234	RNDBXZJKFIPYAI-VOTSOKGWSA-N	199.250	2.004	0	30	AEAC	
c1ccc2c(c1)Cc1cnoc1-2	39113009	NFTSCUQQJPGNNG-UHFFFAOYSA-N	157.172	2.246	0	30	AEAC	
CO[C@H](c1ccc(Cl)cc1)[C@@H](C)N	42947875	UDYBNDPRKUCJKP-XCBNKYQSSA-N	199.681	2.375	0	30	AEAC	in-vitro
Clc1nnc(C2CC2)n1C1CC1	71053106	VEJKCYFZYRHBNX-UHFFFAOYSA-N	183.642	2.144	0	30	AEAC	
C[Si]1(C)CCC[C@@H](C(=O)O)C1	238459869	HQAFEWNNJQZZJS-SSDOTTSWSA-N	172.300	2.189	0	30	AEAC	
Cc1nc2ccc(NC=O)cc2s1	39802	CBELFOCJXFZCHH-UHFFFAOYSA-N	192.243	2.173	0	30	AEAC	
CC(C)[C@]12CC[C@@H](C)[C@]1(O)C2	256169005	IKXCCPWTSIENLL-OPRDCNLKSA-N	154.253	2.194	0	30	AEAC	
Cc1ccc(-c2cncnc2N)cc1	6814383	YQEZHVXMMAAHSU-UHFFFAOYSA-N	185.230	2.034	0	30	AEAC	
C[C@@H]1CCN2C[C@H](C)C[C@@H]2C1	39080408	TYIFLUUZNXGYBE-BBBLOLIVSA-N	153.269	2.127	0	30	AEAC	
CCc1cccc(CC)c1CC(=O)O	44374324	IHLSPGZTNBGBID-UHFFFAOYSA-N	192.258	2.439	0	30	AEAC	
Cc1ccccc1/C=C\[N+](=O)[O-]	83296278	HOATZZMHBCWHOJ-SREVYHEPSA-N	163.176	2.242	0	30	AEAC	
c1ccc(COc2cncnc2)cc1	89157556	RXQIMSBNQMJDDQ-UHFFFAOYSA-N	186.214	2.056	0	30	AEAC	
C[C@H]1Cc2cc([C@@H](C)O)ccc2O1	40261878	AWTLQROWORGMKX-JGVFFNPUSA-N	178.231	2.063	0	30	AEAC	
C=Cc1ccncc1C	60050512	OHFQAZVYTLCHMK-UHFFFAOYSA-N	119.167	2.033	0	30	AEAC	
CC(C)(C)c1ccc2c(c1)CC(=O)N2	82588297	DXSZJYJVUGKCJK-UHFFFAOYSA-N	189.258	2.479	0	30	AEAC	
c1cc2c(o1)CCCCN2	90755225	LEMPFEJJOVDFDJ-UHFFFAOYSA-N	137.182	2.028	0	30	AEAC	
Nc1ccc(C(F)(F)F)s1	5769898	JUDFVTYLQYHGKG-UHFFFAOYSA-N	167.155	2.349	0	30	AEAC	
CCN[C@H](C)Cc1ccc(F)cc1	37467906	PUJNOWQUPWZVER-SECBINFHSA-N	181.254	2.366	0	30	AEAC	
CC(C)(C)O[C@@H]1C[C@@H](O)C12CCC2	299805312	IIVNHPMTFDFXCR-RKDXNWHRSA-N	184.279	2.105	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@]1(C)O	256507405	LZVLXBZBYFFUDV-AFTWZWCASA-N	180.291	2.440	0	30	AEAC	
CNC[C@@H](C)Cc1ccccc1	52952403	QAWKZRYBSNVOAF-JTQLQIEISA-N	163.264	2.085	0	30	AEAC	
CC[C@H]1CCC[C@H](CN)C1	70562454	MVIPLNSZVUGYOV-IUCAKERBSA-N	141.258	2.162	0	30	AEAC	
CNC1CCC(C(F)(F)F)CC1	82862539	QUUODNYZDCDMHQ-UHFFFAOYSA-N	181.201	2.327	0	30	AEAC	in-vitro
CC(=O)OCC1=Cc2ccccc2C1	5161293	STBNCGKRPRXKOJ-UHFFFAOYSA-N	188.226	2.189	0	30	AEAC	
Cc1ssc1C	6069130	LGCIOZYTJXEIDO-UHFFFAOYSA-N	118.226	2.426	0	30	AEAC	
CC=C=CCNC(=O)OC(C)(C)C	39094376	VPQXLWOARZMTNY-UHFFFAOYSA-N	183.251	2.242	0	30	AEAC	
OCc1ccc2nc(S)sc2c1	45236691	ZWWJKJVHIUOXEK-UHFFFAOYSA-N	197.284	2.077	0	30	AEAC	
Cc1n[nH]c2cc(F)cc(F)c12	71330898	MGRRHSXDWUWGJK-UHFFFAOYSA-N	168.146	2.150	0	30	AEAC	
O=C(O)c1ccc2c(c1F)CCC2	257986449	KCVUGRWQXXPLAS-UHFFFAOYSA-N	180.178	2.013	0	30	AEAC	
c1ccc2c(c1)nc1ccon12	95923163	CNKLEFLZUBEUBP-UHFFFAOYSA-N	158.160	2.081	0	30	AEAC	
CCOC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	250654982	AUTDAVPVPASYDM-LPEHRKFASA-N	182.263	2.376	0	30	AEAC	
CC(C)c1cnc(Br)[nH]1	257887488	WMGGHMBCNBYKAY-UHFFFAOYSA-N	189.056	2.296	0	30	AEAC	
CC[C@@H](C)OC(=O)CC(C)C	5922349	QPZJVNQNKWDDEQ-MRVPVSSYSA-N	158.241	2.374	0	30	AEAC	
CC(=O)NC1=CCCc2ccccc21	34380853	GGEKWMRJFDEYPF-UHFFFAOYSA-N	187.242	2.110	0	30	AEAC	
CC1=C(CN)C(C)(C)CCC1	238209336	SQABDABLZGVHNM-UHFFFAOYSA-N	153.269	2.472	0	30	AEAC	
COc1cccc2c(Cl)cnnc12	39711878	GONYAWZDHYGLAS-UHFFFAOYSA-N	194.621	2.292	0	30	AEAC	
CC(C)c1ccc2c(c1)CCNC2	70652875	SSWUUFFQRQRUNJ-UHFFFAOYSA-N	175.275	2.456	0	30	AEAC	in-vitro
CO[C@@H]1C[C@@H]2C[C@H]1[C@@H]1C=CC[C@H]21	104372083	QGIIMMFKVVKYGH-UNQZSWDGSA-N	164.248	2.234	0	30	AEAC	
CC(=O)OCc1cccc(C)c1	2510107	QPTQLFCBVFKFLY-UHFFFAOYSA-N	164.204	2.058	0	30	AEAC	endogenous,in-man
Cc1ccc2c(c1C)OCC[C@@H]2N	11849010	XQXVQTSILZCMDL-JTQLQIEISA-N	177.247	2.086	0	30	AEAC	
C[C@H]1C[C@]1(N)c1ccc(F)cc1	11885795	FWDIYHKFXYHPJH-OIBJUYFYSA-N	165.211	2.020	0	30	AEAC	
CC(=O)NCC1=CCCCCCC1	45820228	RXZAZCKPYTYYLD-UHFFFAOYSA-N	181.279	2.403	0	30	AEAC	
CC(C)CONCc1ccccc1	78970993	DLMUZANMVKNIIQ-UHFFFAOYSA-N	179.263	2.364	0	30	AEAC	
CC1(C)C=C1Br	95923643	CVJVOSUYYWMREY-UHFFFAOYSA-N	147.015	2.305	0	30	AEAC	
C1=Cc2cn3c(nc4ccccc43)c2=C1	95936063	JEPIDYPHPHRPDC-UHFFFAOYSA-N	192.221	2.014	0	30	AEAC	
O=C(O)[C@H]1CCc2ccc(F)cc2C1	104522111	OVTMYVZJYQBKLH-QMMMGPOBSA-N	194.205	2.015	0	30	AEAC	
C[Si](C)(C)c1ccsc1	195798748	CNDTWGYBQZANHQ-UHFFFAOYSA-N	156.326	2.293	0	30	AEAC	
COc1ccc([C@H]2OC[C@@H](C)O2)cc1	1621138	DTACWEXJFYOAKS-KCJUWKMLSA-N	194.230	2.129	0	30	AEAC	
C[C@@H]1CCc2cc(O)ccc21	5735775	QQXFYUUHGOSPMF-SSDOTTSWSA-N	148.205	2.442	0	30	AEAC	
CC(=O)n1cnc2cc(C)ccc21	39291887	VOPRIKIKYHNQPE-UHFFFAOYSA-N	174.203	2.005	0	30	AEAC	
CCOC(=O)c1cc(CC)oc1C	71973274	BOONQHIBXUATQU-UHFFFAOYSA-N	182.219	2.327	0	30	AEAC	
Cc1cccc(C(F)(F)CN)c1	95774105	YYURSPJUHQVNCR-UHFFFAOYSA-N	171.190	2.046	0	30	AEAC	in-vitro
CCc1csc(-c2c[nH]cn2)n1	98095630	RXFWINHPQUVOEC-UHFFFAOYSA-N	179.248	2.096	0	30	AEAC	
CC(C)[C@]12CC(=O)[C@@H](C)[C@@H]1C2	101168100	USMNOWBWPHYOEA-NRPADANISA-N	152.237	2.258	0	30	AEAC	endogenous,in-man
C[C@@H](c1ccccc1)C1CNC1	138194191	LKLQAWVFQSCQPC-VIFPVBQESA-N	161.248	2.010	0	30	AEAC	
O=C1CCCc2c1ccnc2Cl	238521880	HMRWBBGJHBNDGF-UHFFFAOYSA-N	181.622	2.254	0	30	AEAC	
CCc1cc(CC(C)C)n[nH]1	39133801	WKVOQEKEOXZIRQ-UHFFFAOYSA-N	152.241	2.171	0	30	AEAC	
COc1ccc2c(c1)NC[C@H]2C	71486315	JYSQQJBROFAVMH-SSDOTTSWSA-N	163.220	2.224	0	30	AEAC	
CC[C@@H]1CCC[C@@H](N)CC1	78724731	VUMCNIBSQNVQEI-RKDXNWHRSA-N	141.258	2.304	0	30	AEAC	
Cc1ccc2[nH]c(N)cc2c1	82839925	HMKJJAGKVQFCMH-UHFFFAOYSA-N	146.193	2.059	0	30	AEAC	
C1=CC2(C=C1)CCC2	96332233	QVMNXSRTYQKXEY-UHFFFAOYSA-N	106.168	2.283	0	30	AEAC	
CC1=C[C@@H](O)[C@@H](C(C)C)CC1	2040464	HPOHAUWWDDPHRS-NXEZZACHSA-N	154.253	2.360	0	30	AEAC	endogenous,in-man
CC1=Nc2ccccc2N2CCN=C12	39115145	JRLIENBACLTAMR-UHFFFAOYSA-N	185.230	2.011	0	30	AEAC	
c1ccc([C@H]2N[C@H]3CC[C@H]2C3)cc1	214061942	QGRJJXVRWOYCRU-SDDRHHMPSA-N	173.259	2.500	0	30	AEAC	
CCc1cc(O)ccc1C	5688565	BTRPJOHXPQOVLS-UHFFFAOYSA-N	136.194	2.263	0	30	AEAC	endogenous,in-man
C[C@@H]1C=Cc2cccn2C1	18555478	RTISMAKCFQPJPH-MRVPVSSYSA-N	133.194	2.151	0	30	AEAC	
CNc1ccc2c(c1)CCN=C2C	34770545	PDRWBEIGHYRWNL-UHFFFAOYSA-N	174.247	2.093	0	30	AEAC	
Cc1cc2n(c1)C[C@@H]1C[C@@H](C)CN1C2	39115410	HGGOONVVGBNFME-PWSUYJOCSA-N	190.290	2.021	0	30	AEAC	
CC[C@H](N)c1cc(C)cc(OC)c1	238311384	WYRDCGOTANWNOL-NSHDSACASA-N	179.263	2.413	0	30	AEAC	
Nc1cccc2sc(C(=O)O)cc12	39083847	UQAHLQURLDOLKK-UHFFFAOYSA-N	193.227	2.182	0	30	AEAC	
CCOC(=O)[C@H]1C[C@H]1C(C)(C)C	39427370	UEAHPEKJCDBVDS-JGVFFNPUSA-N	170.252	2.232	0	30	AEAC	
Fc1ccc(CNC2CCC2)cc1	44480095	JWUOYCLAZLGCTQ-UHFFFAOYSA-N	179.238	2.468	0	30	AEAC	
CC(C)(C)OC1CC(CC(=O)O)C1	97053425	KKAYYILOIWIYOE-UHFFFAOYSA-N	186.251	2.055	0	30	AEAC	in-vitro
c1ccc([C@@H]2C[C@H]3CN[C@@H]2C3)cc1	237999345	FJFYGZCKOSTKCQ-ADEWGFFLSA-N	173.259	2.152	0	30	AEAC	
C=Cc1ccnc(C=C)c1	5194362	DZPSSIZUIOHRNG-UHFFFAOYSA-N	131.178	2.368	0	30	AEAC	
CC(=O)C1(C)CCCC1	32227348	WUVVPVWGXABHFP-UHFFFAOYSA-N	126.199	2.156	0	30	AEAC	
Cc1cc(SC(C)C)no1	39112986	ZXCFTXRYQPBSHN-UHFFFAOYSA-N	157.238	2.484	0	30	AEAC	
O[C@@H]1CCc2sc(Cl)cc21	79112653	SLOHUYPTDZQHLC-RXMQYKEDSA-N	174.652	2.381	0	30	AEAC	
Cc1c(C(=O)O)[nH]c2cc(F)ccc12	82588665	JGKANEPHGWFOOH-UHFFFAOYSA-N	193.177	2.314	0	30	AEAC	
Cc1ccc2c(c1)CNCC21CC1	91368604	HYPGESIYIBNYPR-UHFFFAOYSA-N	173.259	2.130	0	30	AEAC	in-vitro
Cc1cc(C(F)(F)F)c(C=O)cn1	307432576	NBPVNFCXTALYGO-UHFFFAOYSA-N	189.136	2.221	0	30	AEAC	in-vitro
ClC1=CBOC(Cl)=C1Cl	604973111	ZDBDNZDHROULJV-UHFFFAOYSA-N	183.230	2.095	0	30	AEAC	
C[C@@H]1CCN[C@@H]1c1ccccc1	3733553	CWOJBVGDNJVMNZ-KOLCDFICSA-N	161.248	2.357	0	30	AEAC	
C[C@@H]1C[C@@H](C)N2CCC[C@@H]2C1	14616404	UMRIPHXQBKNPEB-OPRDCNLKSA-N	153.269	2.269	0	30	AEAC	
CON[C@@H](C)c1ccccc1C	132911983	FCWFJAMHXDYEKJ-VIFPVBQESA-N	165.236	2.207	0	30	AEAC	in-vitro
C[C@]1(C(=O)O)Cc2cccc(Cl)c21	725262064	ULOAQBZRCQYMSN-JTQLQIEISA-N	196.633	2.238	0	30	AEAC	
CC(C)[C@H](N)Cc1ccccc1	2541793	AKXXBEHEYPLJPX-LLVKDONJSA-N	163.264	2.212	0	30	AEAC	
C[C@H](/C=C/C(=O)O)c1ccccc1	21997301	IEEWSHYKEAWEMY-FCZSHJHJSA-N	176.215	2.431	0	30	AEAC	
CC(C)(N)c1nc2ccccc2s1	40432162	HPJUFYLPIBFGMA-UHFFFAOYSA-N	192.287	2.490	0	30	AEAC	
CO[C@H](c1ccccc1Cl)[C@H](C)N	43053533	JDROQHVHGGPYFX-XVKPBYJWSA-N	199.681	2.375	0	30	AEAC	in-vitro
CC[C@H](C)[C@H]1CCC(=O)C1	86393979	GLFVUIGGTAOTMG-YUMQZZPRSA-N	140.226	2.402	0	30	AEAC	in-vitro
COc1ccc(C(=O)SC)cc1	139243228	CCGYNOGSEJIPON-UHFFFAOYSA-N	182.244	2.198	0	30	AEAC	
COc1c(F)ccc([C@@H](C)O)c1F	213325524	WPBUSFBUXLSVLX-RXMQYKEDSA-N	188.173	2.027	0	30	AEAC	
C[C@H]1CCCC[C@H]1N1CCC(=O)CC1	19519192	NFECKELWIGFNAJ-CMPLNLGQSA-N	195.306	2.230	0	30	AEAC	
Clc1cc(CN2CCCC2)ccn1	51601718	DFJYYDIYWOZQKJ-UHFFFAOYSA-N	196.681	2.331	0	30	AEAC	
Clc1ccc(C2CCNCC2)nc1	59688444	MSOARNQBWUWZMS-UHFFFAOYSA-N	196.681	2.202	0	30	AEAC	
CC1(C)CC(=O)C12CCC2	197267566	NTHHBYTYLOSBEB-UHFFFAOYSA-N	138.210	2.156	0	30	AEAC	
CC(C)OCCCNC1CCCC1	20197875	SFDDDCMZEDUTRZ-UHFFFAOYSA-N	185.311	2.334	0	30	AEAC	
Cc1ccn2ccccc12	26049108	XETHUYLPOULFPF-UHFFFAOYSA-N	131.178	2.248	0	30	AEAC	
C[C@H](CCN)Cc1ccccc1	41167788	HQEUCQYUWFXVIC-SNVBAGLBSA-N	163.264	2.214	0	30	AEAC	
N[C@H]1CC[C@@H](c2ccccc2F)C1	58519347	CQMMRSCAQIXNTN-BDAKNGLRSA-N	179.238	2.421	0	30	AEAC	in-vitro
CNc1cc(C)cc(OC)c1	84426641	FYYCUOMESGVPBE-UHFFFAOYSA-N	151.209	2.045	0	30	AEAC	
Cc1ccc(O)c2cccnc12	98179241	RYRIZLUASUZNFN-UHFFFAOYSA-N	159.188	2.249	0	30	AEAC	
O[C@@H]1CCCCCCC1(F)F	222711340	FDARUYNUQJOWEM-SSDOTTSWSA-N	164.195	2.337	0	30	AEAC	
CCNC(=O)C(CC)(CC)CC	5819003	KNBPKAJPYBLHSX-UHFFFAOYSA-N	171.284	2.339	0	30	AEAC	
CC[C@@H]1[C@H]2CC[C@@H](C2)CN1C	101256251	GIDUQUXTSWWQMG-LPEHRKFASA-N	153.269	2.127	0	30	AEAC	
C#CC(F)(F)c1ccccc1	141095785	AROZPDWHVHAEOL-UHFFFAOYSA-N	152.143	2.412	0	30	AEAC	
O=C1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	267331303	ZTSNSBFZDXDTFS-GHCJXIJMSA-N	150.221	2.012	0	30	AEAC	
CC(=O)COc1cccc(Cl)c1	1749902	PIVYTAGSGZUOOB-UHFFFAOYSA-N	184.622	2.308	0	30	AEAC	
O[C@@H]1CCCc2ccc(F)cc21	19727013	QNORPDDVMCJPRL-SNVBAGLBSA-N	166.195	2.195	0	30	AEAC	in-vitro
C=COCC(C)(C)COC=C	33607715	AITKNDQVEUUYHE-UHFFFAOYSA-N	156.225	2.333	0	30	AEAC	
O=C1C=C/C(=C\c2ccccc2)O1	6095566	DMWDECPSZZVGPO-CSKARUKUSA-N	172.183	2.141	0	30	AEAC	
CC(C)(C)Oc1cncc(Cl)n1	20513857	JIZAUJWQTRWWQL-UHFFFAOYSA-N	186.642	2.307	0	30	AEAC	
Cc1cccc(-c2ccc(N)nn2)c1	21297420	CJLLUBKJJUQVCE-UHFFFAOYSA-N	185.230	2.034	0	30	AEAC	
C1CCCC([C@@H]2CCN2)CC1	84330809	LOXCVXPUUCWXAC-JTQLQIEISA-N	153.269	2.319	0	30	AEAC	
C[C@H](SC1CCCC1)C(=O)O	19433127	DWAPCYLXDBNWLR-LURJTMIESA-N	174.265	2.135	0	30	AEAC	
CNc1cccc2cccnc12	39194338	NVDZAZXIBALFGT-UHFFFAOYSA-N	158.204	2.277	0	30	AEAC	in-vitro
C[C@@H]1CN[C@H](C(F)(F)F)C[C@H]1C	715088675	FTKXYFSURKTMKA-QYNIQEEDSA-N	181.201	2.183	0	30	AEAC	
CCOC[C@@H](OCC)c1ccco1	96332123	YQYPBVVXPDWKMV-SNVBAGLBSA-N	184.235	2.394	0	30	AEAC	
COC(=O)c1cccc2c1[C@@H](C)CN2	260014989	AUYVXPWTIGXOBO-ZETCQYMHSA-N	191.230	2.002	0	30	AEAC	
CC(C)Cc1ccccc1CN	82667883	XGOPTCBJWXMHRV-UHFFFAOYSA-N	163.264	2.344	0	30	AEAC	
Cc1ccc2c(c1)NCCN2C1CC1	84451177	GSWXSPNOACENSC-UHFFFAOYSA-N	188.274	2.389	0	30	AEAC	
C[C@H]1CC12C=CC=C2	111457600	TZVCEQUZFONSAG-ZETCQYMHSA-N	106.168	2.139	0	30	AEAC	
Cc1cccc(-c2ccncc2)n1	39238714	OMHHARPGIJNXSS-UHFFFAOYSA-N	170.215	2.452	0	30	AEAC	
COC(CCC=C(C)C)OC	1852619	NHPQZDRVSLYMOD-UHFFFAOYSA-N	158.241	2.352	0	30	AEAC	
Cc1cc(C)c2c(c1C)OC(=O)C2	33605834	JXXYXRFBCPVYOO-UHFFFAOYSA-N	176.215	2.073	0	30	AEAC	
CCOC(=O)c1sccc1CC	42411174	IPXVPFQNNFFLTI-UHFFFAOYSA-N	184.260	2.487	0	30	AEAC	
C1CCCN(CCNC2CCC2)CC1	44481897	SLBCWBMAPLZPQK-UHFFFAOYSA-N	196.338	2.005	0	30	AEAC	in-vitro
O=C(CF)c1cccc(Cl)c1	59658875	UOYVFARWFWDDRC-UHFFFAOYSA-N	172.586	2.492	0	30	AEAC	
CCN[C@@H]1CCCc2cccnc21	83824138	NKBKRVWPGIIUGY-SNVBAGLBSA-N	176.263	2.069	0	30	AEAC	in-vitro
O=C(CC1CC1)c1cncc(F)c1	87580887	FAPSJQLOAXLSJO-UHFFFAOYSA-N	179.194	2.204	0	30	AEAC	
C1NCC1C[C@H]1C[C@H]2CC[C@H]1C2	118811931	AWSHQHACXDTKOB-INTQDDNPSA-N	165.280	2.032	0	30	AEAC	
NC[C@H]1CCCCC(F)(F)C1	238853023	HXCVLHFQWIJTIL-ZETCQYMHSA-N	163.211	2.161	0	30	AEAC	in-vitro
Nc1cscc1C(F)(F)F	514264422	GTLYWZQNGXJFHB-UHFFFAOYSA-N	167.155	2.349	0	30	AEAC	
C[C@H]1C=C[C@H](C)C1	2528239	PUPAPFTXLYVYPX-BQBZGAKWSA-N	96.173	2.219	0	30	AEAC	
C[C@@H]1c2ccccc2CCN1C	32189040	ANEGOXNGPXRGPY-SECBINFHSA-N	161.248	2.236	0	30	AEAC	
CC(=O)NC1=Cc2ccccc2CC1	39126364	ULAWMVQSVZVSFZ-UHFFFAOYSA-N	187.242	2.110	0	30	AEAC	
Clc1ccnc(-c2ncccn2)c1	715812951	MXISDKMCJRIQGQ-UHFFFAOYSA-N	191.621	2.192	0	30	AEAC	
Cc1noc(CC(C)C)c1C	39112885	XESKNLNCOUOMTA-UHFFFAOYSA-N	153.225	2.490	0	30	AEAC	
Cc1cc2occc(=O)c2cc1C	84767013	YKUXAETVDRENIA-UHFFFAOYSA-N	174.199	2.410	0	30	AEAC	
O[C@@H]1CCC2(CCCC2)C1	238709501	RWVAHZMFOQOBOU-MRVPVSSYSA-N	140.226	2.092	0	30	AEAC	
Nc1cc(F)cc(C(F)F)c1	584645698	CDLDSWXEOBNDJX-UHFFFAOYSA-N	161.126	2.346	0	30	AEAC	
C[C@H](O)c1cccnc1C(F)(F)F	606264030	LXAUCTIDNYDKTL-YFKPBYRVSA-N	191.152	2.154	0	30	AEAC	
CNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2	2265378693	VSKMVAJFNWCWPG-XICIVTQQSA-N	165.280	2.031	0	30	AEAC	
NCCCCC[C@@H]1CCCCCN1	5190051	MPSFGRAGPXQWOM-LLVKDONJSA-N	184.327	2.038	0	30	AEAC	
Fc1cccc2c1CCC2	49778411	NXJBRVUCYYPHHO-UHFFFAOYSA-N	136.169	2.314	0	30	AEAC	
CC/C=C\C[C@@H]1CC=CC(=O)O1	136658953	VYPONAGZHAJHGT-ZBJFTSOASA-N	166.220	2.214	0	30	AEAC	
COC1=NC[C@@H](C(F)(F)F)CC1	20284126	TZUAWIBCIKFDHL-YFKPBYRVSA-N	181.157	2.004	0	30	AEAC	
CC(C)c1cnc(C(C)C)c(=O)[nH]1	39114270	XQELNPFTJBJNDQ-UHFFFAOYSA-N	180.251	2.017	0	30	AEAC	
Nc1nc(-c2ccccc2F)co1	50266259	UALJWFVYXIGPHQ-UHFFFAOYSA-N	178.166	2.063	0	30	AEAC	in-vitro
CCC/C=C/CCCN	79455336	QOBYWXCMYWRLIM-SNAWJCMRSA-N	127.231	2.082	0	30	AEAC	
CP(C)(=O)[C@@H](N)c1cccs1	2265385531	GPYDXKHQGSCMPH-SSDOTTSWSA-N	189.220	2.328	0	30	AEAC	
C[C@@H]1C2CCC(CO)(CC2)[C@@H]1C	1041054	SUTZCKXJNGAYJD-IZUQBHJASA-N	168.280	2.441	0	30	AEAC	
COc1ccc([C@@H](N)C2CC2)cc1F	3739171	VGILOFBZADFBBZ-NSHDSACASA-N	195.237	2.244	0	30	AEAC	
C1CCC[C@@H]2CNC[C@H]2CC1	21104260	SYVDEVCDJLASJG-NXEZZACHSA-N	153.269	2.176	0	30	AEAC	
C/C=C/CC[C@H]1NCCS1	33984069	AWFQPUBEUUGVKO-SGJFDWMWSA-N	157.282	2.005	0	30	AEAC	
COc1cccc2c1SCCC2=O	34065134	WJCTYFIAHVFXGY-UHFFFAOYSA-N	194.255	2.374	0	30	AEAC	
CC(=O)Nc1cccc(O)c1Cl	34327248	KZKLPYFXZLECRJ-UHFFFAOYSA-N	185.610	2.004	0	30	AEAC	
CC1(C)CCC2(CC1)C[C@H]2N	70654651	RFHRQXZAEBXEFN-MRVPVSSYSA-N	153.269	2.304	0	30	AEAC	
O/C(=C1/CCCO1)C(F)(F)F	100194775	GJYILYRGBXOGBO-PLNGDYQASA-N	168.114	2.129	0	30	AEAC	
Cc1ccc(C)c2c(N)ccnc12	32099401	UMDZTIYWZSHDGB-UHFFFAOYSA-N	172.231	2.434	0	30	AEAC	
C[C@@H](CN)c1cc(F)cc(F)c1	41168395	YJZOCDWAOXJRTK-LURJTMIESA-N	171.190	2.027	0	30	AEAC	
Cc1cc(F)cc([C@@H](C)C(=O)O)c1	84447261	HMDPLICDOQTIQD-SSDOTTSWSA-N	182.194	2.322	0	30	AEAC	
c1cc2c3c(c1)CCN[C@@H]3CCC2	20397831	UFYXYAUXXUEPQM-LLVKDONJSA-N	173.259	2.210	0	30	AEAC	
CC[C@]1(C)CCCC1=O	34593578	ZHJJVWXWSJSXAX-MRVPVSSYSA-N	126.199	2.156	0	30	AEAC	
CCCC(=O)c1cc(O)cc(O)c1	199962127	VRPZJOJWYFELEF-UHFFFAOYSA-N	180.203	2.081	0	30	AEAC	
COC1=NC2C[C@@H]3CC1C[C@H](C2)C3	216226415	DBMXMUPFZFEQGQ-BQKDNTBBSA-N	179.263	2.240	0	30	AEAC	
Nc1ccc2c3c(cccc13)CNC2	21983076	OULSGMNHQKTMPO-UHFFFAOYSA-N	184.242	2.025	0	30	AEAC	
c1cnc2c(c1)-c1cccnc1-2	2579276	DAEHFBVYBVCKNC-UHFFFAOYSA-N	154.172	2.124	0	30	AEAC	
CCC1=NCCC[C@H]1C	39095879	SUZDQUFJXSJKGZ-SSDOTTSWSA-N	125.215	2.267	0	30	AEAC	
CCC1(CO)CCCCC1	79166052	SLXAQJGXTIKPJR-UHFFFAOYSA-N	142.242	2.339	0	30	AEAC	
CN[C@H](C)CSc1ccccc1	81838727	DTZZBPFAXIYJTF-SECBINFHSA-N	181.304	2.387	0	30	AEAC	
CC[Si](C)(CC)CCCN	195765649	LSSHHSHIJANGKT-UHFFFAOYSA-N	159.349	2.454	0	30	AEAC	
Cc1cccc(OCC(C)(C)CN)c1	41206493	CNFFLVPTVNSCEI-UHFFFAOYSA-N	193.290	2.359	0	30	AEAC	
COC(=O)C=C1CC(OC(C)(C)C)C1	96300489	NWASNEWRMVCMNR-UHFFFAOYSA-N	198.262	2.063	0	30	AEAC	
CC1(C)[C@H]2CC[C@@]13CCN[C@@H]3C2	60316240	URTCDLUSLYIOHE-NGZCFLSTSA-N	165.280	2.175	0	30	AEAC	
Cc1cccc2c(C(=O)O)nccc12	74279585	LPOPIJMVSXLDBN-UHFFFAOYSA-N	187.198	2.241	0	30	AEAC	
O=C1NCCC[C@@H]1C1CCCCC1	135443767	VPAPIRKENYRKCN-SNVBAGLBSA-N	181.279	2.093	0	30	AEAC	in-vitro
C=COC(C)(C)CC	2557063	CYADZXMTKIHVMV-UHFFFAOYSA-N	114.188	2.335	0	30	AEAC	
N[C@H](c1cc(F)ccc1F)C(F)F	20475346	KEZCRGUNLBJCLU-SSDOTTSWSA-N	193.143	2.230	0	30	AEAC	in-vitro
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2C1	238112452	FOPVHPXCOOUMKS-RKDXNWHRSA-N	197.278	2.263	0	30	AEAC	
O=C1CCC[C@@H]1ONc1ccccc1	39112120	WTKUIUHVCORUIS-NSHDSACASA-N	191.230	2.152	0	30	AEAC	
CC(C)(C)[C@H]1CCCC1=O	39220742	ANTDOKYDMPZASN-ZETCQYMHSA-N	140.226	2.402	0	30	AEAC	
CCCC[C@H](O)[C@H]1CCCC[C@H]1O	256081531	SHHNDYQHPWSWAE-OUAUKWLOSA-N	186.295	2.089	0	30	AEAC	
O=C1Nc2ccc(O)c3cccc1c23	127449	JVBDTVFHEJJWEU-UHFFFAOYSA-N	185.182	2.111	0	30	AEAC	
CC(=O)n1c(C)nc2ccccc21	5322796	ZPDLSSUMWIKXGY-UHFFFAOYSA-N	174.203	2.005	0	30	AEAC	
O=C(Cc1cccs1)C(F)(F)F	5843522	NBKNXYCQJHKJEU-UHFFFAOYSA-N	194.177	2.422	0	30	AEAC	
CCc1cc(C)ccc1N	82778354	ALEKNMMRSUEYCJ-UHFFFAOYSA-N	135.210	2.140	0	30	AEAC	
O=C(C[C@H]1CCOC1)c1ccccc1	83255250	WGYHAJIITHPZLT-SNVBAGLBSA-N	190.242	2.296	0	30	AEAC	in-vitro
O=C(O)c1cccc2c1C(F)(F)CC2	214074898	ALPWUFGZUZFAQZ-UHFFFAOYSA-N	198.168	2.423	0	30	AEAC	
CC[C@H](C)[C@H](CC)C(=O)O	5925378	MVNDLBVMQJUQOA-BQBZGAKWSA-N	144.214	2.143	0	30	AEAC	
O=C1CCC[C@H](C2CCOCC2)C1	70737902	RQCLESJBYSYREY-JTQLQIEISA-N	182.263	2.172	0	30	AEAC	
O=C(O)[C@@H]1CC[C@H]1c1ccc(F)cc1	87925058	MABRDUWQBLUQEV-VHSXEESVSA-N	194.205	2.404	0	30	AEAC	in-vitro
NCc1cccc2cc(F)ccc12	212008564	WJDBKJWRSJUJAB-UHFFFAOYSA-N	175.206	2.438	0	30	AEAC	
COc1cccc([C@H]2C[C@@H](C)CN2)c1	3704284	QOAKBLCGJMYVEY-BXKDBHETSA-N	191.274	2.366	0	30	AEAC	in-vitro
CCO[C@H](C)OCCC(C)C	34593643	RGNYZOOSNYMRQE-VIFPVBQESA-N	160.257	2.432	0	30	AEAC	
CCCOC(=O)c1scc(C)c1N	39084629	YVFNRRLFBXSKKL-UHFFFAOYSA-N	199.275	2.206	0	30	AEAC	
COC(=O)n1cccccccc1	39139485	QEOVTPTVTZHMHD-UHFFFAOYSA-N	177.203	2.227	0	30	AEAC	
C[C@@H](O)c1csc(C2CC2)n1	70843189	HNLPYAMSZVGBFC-RXMQYKEDSA-N	169.249	2.074	0	30	AEAC	
Sc1ccccc1[C@H]1CCCN1	72201519	OKQAEXBVEXZGCP-SECBINFHSA-N	179.288	2.400	0	30	AEAC	
NC[C@]1(c2ccccc2)CCCCO1	958720248	FHZMKNSHUFACQL-LBPRGKRZSA-N	191.274	2.041	0	30	AEAC	
C/C=C/[C@@H]1O[C@@H](C)CC(C)(C)O1	4411365	KYIPJDJFXLVIDL-VFPASMGPSA-N	170.252	2.493	0	30	AEAC	
CCCCC[C@@H]1C[C@H]1C(=O)O	5464819	ZWABCHPDBORTSF-HTQZYQBOSA-N	156.225	2.287	0	30	AEAC	
CNC(=S)O[C@@H]1C=CCCCC1	36448343	ZTYBUNGHSNVSET-MRVPVSSYSA-N	185.292	2.006	0	30	AEAC	
Sc1ccc([C@H]2CCCN2)cc1	72201521	NGSOWAPOZAGFEY-SNVBAGLBSA-N	179.288	2.400	0	30	AEAC	
Cc1cccc(/C=C\[N+](=O)[O-])c1	83328341	YYYVODQGPSIUNS-WAYWQWQTSA-N	163.176	2.242	0	30	AEAC	
C#Cc1ccc(Cl)cc1OC	216836799	WBLLTTDQALOJJR-UHFFFAOYSA-N	166.607	2.330	0	30	AEAC	
CN1C(Cl)=NCc2ccccc21	585139018	XMVKCQFDLGDDAT-UHFFFAOYSA-N	180.638	2.231	0	30	AEAC	
CCCC/C=C/C(=O)OCC	1765592	CYLQPOIZDBIXFP-BQYQJAHWSA-N	156.225	2.296	0	30	AEAC	in-man
c1cc2nc3ccc3cc12	39050376	VJGIFGZZFUWVAI-UHFFFAOYSA-N	127.146	2.264	0	30	AEAC	
O=C(O)[C@@]12CCCC[C@H]1CCC2	39350379	OKTPRGBVHMUMMW-WCBMZHEXSA-N	168.236	2.432	0	30	AEAC	in-vitro
Cc1cc2c(F)c(CN)ccc2[nH]1	82870372	WKSDIOWNCSYQDK-UHFFFAOYSA-N	178.210	2.074	0	30	AEAC	
O=C(O)[C@@H]1Cc2cccc(Cl)c2C1	84325356	MLRCXMXMRSOVSI-SSDOTTSWSA-N	196.633	2.139	0	30	AEAC	
CCC[PH](=O)CCC	150520995	RUNJHCZDNSMWGF-UHFFFAOYSA-N	134.159	2.366	0	30	AEAC	
Fc1cccc2c1N1CCC[C@H]1C2	950757553	SQVCRQFOXWJVOP-VIFPVBQESA-N	177.222	2.351	0	30	AEAC	
Cc1cc(O)cc2c1CCC2	5765164	IAQJQARSMHTBDV-UHFFFAOYSA-N	148.205	2.189	0	30	AEAC	
Cc1ccc(CCCO)c(C)c1	34515072	HFIRQLQQPJWFGZ-UHFFFAOYSA-N	164.248	2.228	0	30	AEAC	
Cc1nc2ccc([C@@H](C)N)cc2o1	82398790	FDRHNNNJJNRFLO-ZCFIWIBFSA-N	176.219	2.156	0	30	AEAC	
OCC12CC(c3ccccc3)(C1)[C@@H]2F	2265384769	WIAWKDXJMUGUOJ-VOMCLLRMSA-N	192.233	2.049	0	30	AEAC	
COc1cccc([C@@H]2C[C@@H](C)CN2)c1	3704282	QOAKBLCGJMYVEY-SKDRFNHKSA-N	191.274	2.366	0	30	AEAC	in-vitro
CC(C)c1cccc(N)c1O	9239618	ILDWXEHODJMPAI-UHFFFAOYSA-N	151.209	2.098	0	30	AEAC	
Cc1cc2c(O)cncc2s1	39123459	MGODXLGJOFDSCC-UHFFFAOYSA-N	165.217	2.310	0	30	AEAC	
CN[C@@H]1CCC[C@@H](C(F)(F)F)C1	82862733	AFGLZEFLNIDAPY-RNFRBKRXSA-N	181.201	2.327	0	30	AEAC	
C[C@H](N)c1cnc(Cl)c(Cl)c1	83592194	OTMRMUJCVUBDTO-BYPYZUCNSA-N	191.061	2.408	0	30	AEAC	
O[C@H]1C[C@@H](c2cc(F)cc(F)c2)C1	238855103	QMFASIJNNHUHHD-WKFQBHICSA-N	184.185	2.203	0	30	AEAC	in-vitro
CC1(C)[C@H]2CC[C@H](C2)[C@H]1C(=O)O	1762703	KJKODDSNIDHCKV-CSMHCCOUSA-N	168.236	2.143	0	30	AEAC	
Cc1cc(N)nn1C1CCCCC1	54404751	FVFCPUBBBIDWEJ-UHFFFAOYSA-N	179.267	2.279	0	30	AEAC	in-vitro
CCc1scc2c1OCCO2	84227701	CPABJNKZWPNXQA-UHFFFAOYSA-N	170.233	2.082	0	30	AEAC	
O=C1CCc2cc(O)c(Cl)cc21	238722998	YVXYZYKHRJQSPT-UHFFFAOYSA-N	182.606	2.175	0	30	AEAC	
CCCC[C@@H]1C[C@](C)(O)C[C@H](C)O1	38636219	GLZDYSFULFXMRT-HBNTYKKESA-N	186.295	2.495	0	30	AEAC	
CC(C)(O)c1cccc(F)c1F	38949570	DTGNXTRDHBEUDS-UHFFFAOYSA-N	172.174	2.192	0	30	AEAC	
CC(=O)c1sccc1N(C)C	39072523	WXWQGNQDWULAMS-UHFFFAOYSA-N	169.249	2.017	0	30	AEAC	
NC[C@H](c1ccccc1)C(F)(F)F	82719029	YXAOXWPRTAEREJ-MRVPVSSYSA-N	189.180	2.291	0	30	AEAC	in-vitro
O=C1CSCc2c(F)cccc21	88611527	DVWHBRWKXWOHEA-UHFFFAOYSA-N	182.219	2.255	0	30	AEAC	
CCOC(=O)c1ccn2c1CCCC2	138151338	ICBCDJYKZWNHFY-UHFFFAOYSA-N	193.246	2.001	0	30	AEAC	
c1coc([C@@H]2NCC23CCC3)c1	299805327	JCVSXUVOBGFGEF-VIFPVBQESA-N	163.220	2.094	0	30	AEAC	
COc1cc(C(C)C)ccc1N	44857535	PEGQKOUWBGFPTA-UHFFFAOYSA-N	165.236	2.401	0	30	AEAC	
C1=Cc2ccccc2NN=C1	6117169	SVUOLADPCWQTTE-UHFFFAOYSA-N	144.177	2.111	0	30	AEAC	world
CC(=O)O[C@@H]1CCC[C@@H](C)C1	14591020	POTQUGZZORQESZ-VXNVDRBHSA-N	156.225	2.128	0	30	AEAC	
CC[C@@H](C)[C@H](C)CCN	43559426	BMRPIHRBNXNHFS-HTQZYQBOSA-N	129.247	2.017	0	30	AEAC	
CC[C@@H](OCCN)c1ccccc1	72220033	IUNSHSLDGLFMEQ-LLVKDONJSA-N	179.263	2.113	0	30	AEAC	
O[C@H](CF)c1cccc(Cl)c1	95637006	DGIJUQCBPARCHN-MRVPVSSYSA-N	174.602	2.343	0	30	AEAC	
CC/C=C/C=C/O	111862353	ZVSONHCDFQDFNN-VNKDHWASSA-N	98.145	2.024	0	30	AEAC	
O=C(OCc1ccccc1)C1(F)CC1	830772443	AALMMCRBFXMADF-UHFFFAOYSA-N	194.205	2.232	0	30	AEAC	
C=CC(=O)O[C@H](C)CC(C)C	5441741	BVDBXCXQMHBGQM-MRVPVSSYSA-N	156.225	2.150	0	30	AEAC	
CCc1nc2n(c1C)CCCC2	13384165	CEPVIRSMBYZDAG-UHFFFAOYSA-N	164.252	2.090	0	30	AEAC	
Fc1ccc(-c2ncccn2)cc1	32220054	OAJZNBBXWMPPNU-UHFFFAOYSA-N	174.178	2.283	0	30	AEAC	
OC[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1c1ccccc1	238656916	SNNZUVSAKBFUAR-RVMXOQNASA-N	188.270	2.419	0	30	AEAC	
NCc1csc2cccc(F)c12	258016371	YCAVPJVJMFZFIQ-UHFFFAOYSA-N	181.235	2.499	0	30	AEAC	
Cc1cc(C)c2cc(C(=O)O)cn2c1	238498183	YFVIPQMISQZHPV-UHFFFAOYSA-N	189.214	2.254	0	30	AEAC	
CCc1cccc2c1OCC[C@@H]2N	36669233	NRBGQXPNOFAEMV-JTQLQIEISA-N	177.247	2.031	0	30	AEAC	in-vitro
C[C@H](N)[C@H]1CC2CCC1CC2	75540494	CXRZYSGSUFFRAW-AUXWQGHOSA-N	153.269	2.160	0	30	AEAC	
CC(C)(C)c1ccc(N)cc1N	113738611	JFQJDZQPICZGJF-UHFFFAOYSA-N	164.252	2.149	0	30	AEAC	
O=C(CCOc1ccccc1)C1CC1	32008221	WNKVEMKNQMSFGQ-UHFFFAOYSA-N	190.242	2.435	0	30	AEAC	in-vitro
CCC(=O)OCC[C@@H](C)CC	33506453	HKUKJBARMQZAIJ-QMMMGPOBSA-N	158.241	2.376	0	30	AEAC	
CCCc1nc(C)c(CNC)s1	52330157	JYHFYPHSPOGSBL-UHFFFAOYSA-N	184.308	2.123	0	30	AEAC	
CC1=CCCC(C)(C)[C@H]1O	116793921	QOIDDSNHBKJZNV-QMMMGPOBSA-N	140.226	2.114	0	30	AEAC	
CC(C)[PH](=O)C(C)C	150340420	IIMMUGHVUGOROK-UHFFFAOYSA-N	134.159	2.363	0	30	AEAC	
C[C@@H](CO)c1ccc(Cl)cc1	32178362	URHWBOQMDQIEDG-ZETCQYMHSA-N	170.639	2.436	0	30	AEAC	in-vitro
CCOC(=O)N(F)C1CCCC1	39111911	YVJJLNDFNUJJDN-UHFFFAOYSA-N	175.203	2.272	0	30	AEAC	
CC1=N[C@@H]2[C@H](C)C[C@@H](C)[C@H]2N=C1C	39114151	DXAPDPKCNTZGKA-JJHYMCDRSA-N	178.279	2.335	0	30	AEAC	
C=C(c1ccc(C)cc1)N(C)C(C)=O	39125986	AXRMTUAEJZPQCD-UHFFFAOYSA-N	189.258	2.444	0	30	AEAC	
O=C1CCC[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	238622334	YINCMLNASBORJF-FTYOSLGDSA-N	162.232	2.178	0	30	AEAC	
CC1(C)CCNc2cccnc21	725325854	CGJPXWMKKHVCTG-UHFFFAOYSA-N	162.236	2.175	0	30	AEAC	
[O-][n+]1ccc(Oc2ccccc2)cc1	2572258	TYEPZEMCJSMYDJ-UHFFFAOYSA-N	187.198	2.112	0	30	AEAC	
Cc1ncc(C(=O)O)cc1CC(C)C	116140217	NNNXXHZAZGFYBU-UHFFFAOYSA-N	193.246	2.287	0	30	AEAC	in-vitro
Clc1cc2n[nH]c(Cl)c2cn1	218527412	PHRKUMZOBIWJBZ-UHFFFAOYSA-N	188.017	2.265	0	30	AEAC	
COc1cc(N)c2ccccc2c1O	238368218	NBTDNUDDJREKGJ-UHFFFAOYSA-N	189.214	2.136	0	30	AEAC	
O=C(O)[C@@]12CC[C@@H](C1)c1ccccc12	34410201	UMMVSVNWRMJICT-UFBFGSQYSA-N	188.226	2.290	0	30	AEAC	
O=C1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100491075	ZTSNSBFZDXDTFS-QHOPCYEYSA-N	150.221	2.012	0	30	AEAC	
COc1cccc2c1CCC2	37627793	PMMZRYQEWPHADO-UHFFFAOYSA-N	148.205	2.184	0	30	AEAC	
CCOC(=O)c1cccc(S)c1	39424428	SGANYRZUHNIRAM-UHFFFAOYSA-N	182.244	2.152	0	30	AEAC	in-vitro
C/C(=C\[N+](=O)[O-])c1ccccc1	71260680	KFNFMBKUWFTFAE-BQYQJAHWSA-N	163.176	2.324	0	30	AEAC	in-vitro
C[C@@H](N)c1cnc(Cl)c(Cl)c1	83592197	OTMRMUJCVUBDTO-SCSAIBSYSA-N	191.061	2.408	0	30	AEAC	
C[C@@H]1CC[C@@H]2[C@@H]([C@@H]1CO)C2(C)C	111895684	HRQKYZLPDOKAFK-ZYUZMQFOSA-N	168.280	2.297	0	30	AEAC	
CNC(=O)Oc1cccc2ccoc12	2037596	LVKKPBPHGILWOM-UHFFFAOYSA-N	191.186	2.151	0	30	AEAC	
C[C@@](O)(Cc1ccccc1)C1CC1	37380415	RTZWDGMPWDJECG-GFCCVEGCSA-N	176.259	2.390	0	30	AEAC	
COc1ccc2c(c1C)NCCC2=O	238394097	DEDCWASLHSIIBC-UHFFFAOYSA-N	191.230	2.002	0	30	AEAC	
C[C@H]1[C@@H](C)[C@]1(C)Cl	306414132	OHRACCIKGNBPNI-FMCRUOTFSA-N	118.607	2.270	0	30	AEAC	
CCCCc1ccc(OCCO)cc1	33607820	LYLSCFUAIGWHHI-UHFFFAOYSA-N	194.274	2.400	0	30	AEAC	
Cc1cc2c(cc1Cl)C(=O)CO2	238484302	XPSMFUKWHWJPBI-UHFFFAOYSA-N	182.606	2.224	0	30	AEAC	
O=C(O)[C@@H]1CCCC[C@@H]1n1cccc1	74248277	ONSWIAWKVXLJQB-ZJUUUORDSA-N	193.246	2.304	0	30	AEAC	
Nc1nccc2c1[nH]c1ccccc12	6117989	CTVJIUHXFMNMFP-UHFFFAOYSA-N	183.214	2.298	0	30	AEAC	
CC[C@@H](C)NCC(C)C	19881937	DVFVBAPHBZWJFX-MRVPVSSYSA-N	129.247	2.031	0	30	AEAC	
CNCc1cccc2ncsc12	45236855	HIMUNFVOJFEFKW-UHFFFAOYSA-N	178.260	2.016	0	30	AEAC	
CCCC1C(=O)CC(C)(C)CC1=O	100054722	KLQDATMPJJSEHG-UHFFFAOYSA-N	182.263	2.361	0	30	AEAC	
O[C@H]1CCc2cccc(Cl)c21	143536054	VLGCZBWJGNCMIN-QMMMGPOBSA-N	168.623	2.320	0	30	AEAC	
OCc1csnc1-c1ccccc1	238729845	GYEMMXZJBOCJNO-UHFFFAOYSA-N	191.255	2.302	0	30	AEAC	
Clc1ncc([C@H]2CCOC2)s1	258594106	RWDWUFCIPUVBOJ-YFKPBYRVSA-N	189.667	2.300	0	30	AEAC	
CCOC(=O)[C@]1(C)OC12CCCCC2	34588431	DTSQPPVGQIJERI-JTQLQIEISA-N	198.262	2.041	0	30	AEAC	
C[C@H]1[C@@H]2CC[C@@]1(C)C(=S)NC2=S	39112753	XAAZHSUGIQNGKZ-ATVXKPNKSA-N	199.344	2.297	0	30	AEAC	
Cc1ccc2c(c1)CNC(C)(C)C2	58518827	IVXWTEAHNXPUCA-UHFFFAOYSA-N	175.275	2.419	0	30	AEAC	
C[C@@]12CCCC[C@@H]1NCCC2	75540561	MBQXXEKLNYIWMP-UWVGGRQHSA-N	153.269	2.319	0	30	AEAC	
CC(C)(C)c1ccc(CN)o1	200247062	ARQMYMVYJDUITE-UHFFFAOYSA-N	153.225	2.036	0	30	AEAC	
C[C@@H]1CCc2nc([C@@H](C)N)sc2C1	11567748	LVFYXTBQIWFXSH-RNFRBKRXSA-N	196.319	2.288	0	30	AEAC	
C[C@H](CC(=O)O)CC(F)(F)F	17408774	XPBDETVICWHQIA-SCSAIBSYSA-N	170.130	2.050	0	30	AEAC	
CNc1ccc(OC(F)F)cc1	36904863	CPJDMOYBXCOOEQ-UHFFFAOYSA-N	173.162	2.330	0	30	AEAC	
Cc1ccccc1[C@H]1OC[C@@H](C)O1	38615474	FBCXATUWPYULPO-KOLCDFICSA-N	178.231	2.429	0	30	AEAC	
CC(C)OCCC(=O)C(C)C	53765213	ASDZLGWXWPBDSN-UHFFFAOYSA-N	158.241	2.027	0	30	AEAC	in-vitro
NCC1(c2ccc(Cl)nc2)CCC1	75087292	FYBBWQVBSDLNEV-UHFFFAOYSA-N	196.681	2.115	0	30	AEAC	
COC(=O)c1coc2cc(F)ccc12	149092686	ARJJDURHZPHRNX-UHFFFAOYSA-N	194.161	2.359	0	30	AEAC	
Cc1c(O)ccc2c1CCC2	5765001	BVKUYBCYSJOQLD-UHFFFAOYSA-N	148.205	2.189	0	30	AEAC	
CCc1csc(Br)n1	44121828	YQWKKYUKBQHMJG-UHFFFAOYSA-N	192.081	2.468	0	30	AEAC	in-vitro
OC1CC(c2ccc(F)cc2)C1	37461711	QFJZHTFUDWUVBC-UHFFFAOYSA-N	166.195	2.064	0	30	AEAC	in-vitro
CCC1(CC)CC(=O)C1	83119384	GJNBYMJQVVJXDC-UHFFFAOYSA-N	126.199	2.156	0	30	AEAC	
CCCC=CCCC(=O)OC	2575097	SSPBQLGVUAXSMH-UHFFFAOYSA-N	156.225	2.296	0	30	AEAC	
CCCCC[C@H](C)C(=O)OC	2578924	FUZYFWJHBYRPIP-QMMMGPOBSA-N	158.241	2.376	0	30	AEAC	
CN1C(=O)C(C)(C)[C@@H]1c1ccccc1	32169064	PZJSRBNCLYPRCV-JTQLQIEISA-N	189.258	2.226	0	30	AEAC	
c1ccc2nc3c(cc2c1)CC3	32192442	ZOWDOAFSVSVRJF-UHFFFAOYSA-N	155.200	2.333	0	30	AEAC	
C[C@H]1Cc2c(ccc(F)c2F)N1	36458842	CXHAQXIUDRZAEX-YFKPBYRVSA-N	169.174	2.321	0	30	AEAC	
C=Cc1cccc(CN(C)C)c1	39363473	CGQMSVZSAGRUJH-UHFFFAOYSA-N	161.248	2.391	0	30	AEAC	
OC[C@@H](CC(F)F)c1ccccc1	693994312	ALPPKSBVKMONGM-SECBINFHSA-N	186.201	2.418	0	30	AEAC	
COc1ccc([C@H](CO)C(C)C)cc1	41206717	FGSAKKPRJLEBBG-GFCCVEGCSA-N	194.274	2.427	0	30	AEAC	
CNC[C@H](C)c1ccc(F)cc1F	82588096	JUMXCTBFUADEQE-ZETCQYMHSA-N	185.217	2.288	0	30	AEAC	
Nc1cc(C(F)(F)F)cs1	107102417	OFGUZHWLAPUSHE-UHFFFAOYSA-N	167.155	2.349	0	30	AEAC	
C1CCC(C[C@@H]2CCCN2)C1	19386260	HSZUSXHQWZXWGL-JTQLQIEISA-N	153.269	2.319	0	30	AEAC	
C[C@]12C=C[C@H](N)C[C@@H]1CCCC2	32134828	IAQJHTQLRTUUKN-DCAQKATOSA-N	165.280	2.470	0	30	AEAC	
C[C@H](CO)c1ccc(Cl)cc1	32178366	URHWBOQMDQIEDG-SSDOTTSWSA-N	170.639	2.436	0	30	AEAC	in-vitro
CC1(C)CCC[C@@H](F)C1=O	219835833	XUVMBPCNGMOXSY-ZCFIWIBFSA-N	144.189	2.104	0	30	AEAC	
O=C(O)[C@H]1CCCC2(CCC2)C1	66055250	CJTZPIMCOFJEBF-QMMMGPOBSA-N	168.236	2.432	0	30	AEAC	
C1CC[C@H]2S[C@@H]2CC1	142649143	JSFXOWVGCJQHLJ-RNFRBKRXSA-N	128.240	2.435	0	30	AEAC	
Cc1nn(-c2ccccc2)c(C)c1O	31886546	QQLMNKHEUWDSMW-UHFFFAOYSA-N	188.230	2.195	0	30	AEAC	
CCOC(=O)[C@@]1(C)OC12CCCCC2	34588430	DTSQPPVGQIJERI-SNVBAGLBSA-N	198.262	2.041	0	30	AEAC	
CSc1ccc(CCCN)cc1	38760935	KZVIAMZAFLNPIN-UHFFFAOYSA-N	181.304	2.300	0	30	AEAC	
CNC12CCC(CC1)C2(C)C	39091011	IFPRXWZQVYSZLH-UHFFFAOYSA-N	153.269	2.175	0	30	AEAC	
CC1(C)Cc2ccccc2C[C@H]1O	39111371	CJFXMXXSSSNFFL-LLVKDONJSA-N	176.259	2.172	0	30	AEAC	
COc1cc(F)c2c(c1)[C@H](N)CCC2	54742281	SFFREFZFKNSDSJ-LLVKDONJSA-N	195.237	2.170	0	30	AEAC	
OCc1ccc([C@@H]2C[C@H]2F)cc1	259853342	WNEPVDCRSQIOGI-VHSXEESVSA-N	166.195	2.004	0	30	AEAC	
Nc1ccc(N)c(Cl)c1Cl	5117072	CWWTUQATBGTZFD-UHFFFAOYSA-N	177.034	2.158	0	30	AEAC	
CC(C)(C)[C@@H]1CC[C@H]1C(=O)O	83823070	IUNRMEGMKLOHRZ-RNFRBKRXSA-N	156.225	2.143	0	30	AEAC	
CCn1ccc2ccc(N)cc21	37222331	MDHUYIXJXAQMAP-UHFFFAOYSA-N	160.220	2.243	0	30	AEAC	in-vitro
C[C@H](N)[C@H]1CCCc2ccccc21	39111409	JBAVTFHQSFAWBO-GXSJLCMTSA-N	175.275	2.454	0	30	AEAC	
N[C@@H]1C=CSc2sccc21	104518816	DUGXSGLHNYLJOT-ZCFIWIBFSA-N	169.274	2.367	0	30	AEAC	
CC(=O)[C@]12C[C@H]1CCC2(F)F	2265385359	NZRZBLDOSDHTSU-RNFRBKRXSA-N	160.163	2.011	0	30	AEAC	
CC(C)c1cnc2n1CCCC2	13384166	KLLRPLZFCXKGFP-UHFFFAOYSA-N	164.252	2.343	0	30	AEAC	
CCCCOCCOC(=O)C(C)C	33636996	MTMWBRRXQJCYSM-UHFFFAOYSA-N	188.267	2.002	0	30	AEAC	
NCc1ccc(C2CC2)c(F)c1	82632760	KHHVLSLBEJHPEZ-UHFFFAOYSA-N	165.211	2.162	0	30	AEAC	
CC(C)(C)[C@H]1CC(=O)CS1	97054397	CENNGEFXTBJXQA-SSDOTTSWSA-N	158.266	2.107	0	30	AEAC	in-vitro
C[C@@H]1CCC=C(N)CC1	140314757	BIDXBIBPZIJZED-SSDOTTSWSA-N	125.215	2.039	0	30	AEAC	
CSCC(C)(C)C	2390163	YUFAJXXIXSYTMS-UHFFFAOYSA-N	118.245	2.396	0	30	AEAC	
C[C@@H]1CCCC[C@H]1N1CCC(=O)CC1	19519191	NFECKELWIGFNAJ-ZYHUDNBSSA-N	195.306	2.230	0	30	AEAC	
CC1=CC[C@H](C)[C@H](C2OCCO2)C1	38637282	HEEXZQAYTWROCH-VHSXEESVSA-N	182.263	2.352	0	30	AEAC	
O=C1CCCc2nc(Cl)sc21	32197817	RCGGPQVVBWADOJ-UHFFFAOYSA-N	187.651	2.316	0	30	AEAC	
CCc1csc(SC)n1	39134995	RPQJPWSTLGWCOZ-UHFFFAOYSA-N	159.279	2.427	0	30	AEAC	
CC(C)c1ccc(O)cc1C(=O)O	95710413	WZMVPZNNDVNDTK-UHFFFAOYSA-N	180.203	2.214	0	30	AEAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CN	100243819	OVXKDRIXONYUHC-CIUDSAMLSA-N	153.269	2.017	0	30	AEAC	
C[C@@]12CCCC(=O)[C@H]1CC2	104377346	FWTMYKRBOCLDKB-APPZFPTMSA-N	138.210	2.156	0	30	AEAC	
C[C@H]1CCO[C@@H](c2ccccc2)CN1	133793349	BEOHEMKAPFSHDB-CMPLNLGQSA-N	191.274	2.126	0	30	AEAC	
Cc1cc(F)ncc1C(F)F	238539354	LTDDGBKZPIMDLU-UHFFFAOYSA-N	161.126	2.467	0	30	AEAC	
C=C[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Cl	263589864	SQGKSXSCVIGWQS-UYXSQOIJSA-N	182.650	2.376	0	30	AEAC	
Clc1n[nH]c2c(Cl)cncc12	514253582	UWZYGDPUGXPNKC-UHFFFAOYSA-N	188.017	2.265	0	30	AEAC	
CC1(C)[C@H]2CC[C@](C)(CN)[C@@H]1C2	38614783	NKOAXFJPHBJQSO-IQJOONFLSA-N	167.296	2.408	0	30	AEAC	
CN(C)c1cc2ccccc2o1	39136409	XPKPQXSWILCDIJ-UHFFFAOYSA-N	161.204	2.499	0	30	AEAC	
N[C@@H]1CCC[C@H]1C1CCCC1	60714027	MYBGJAXNVXWOKZ-VHSXEESVSA-N	153.269	2.304	0	30	AEAC	
COC(C)(C)CCCCC(=O)O	81223429	KVVRUZZVKYLVLT-UHFFFAOYSA-N	174.240	2.056	0	30	AEAC	
Cc1ccccc1[C@H]1C[C@H](N)C1	238855998	UMWSJCKDSQKTCV-MGCOHNPYSA-N	161.248	2.200	0	30	AEAC	
CC[C@@H](N)[C@@H]1C[C@H]2CC[C@H]1C2	251311063	DOVTUECQPBJUJX-AXTSPUMRSA-N	153.269	2.160	0	30	AEAC	
CC(C)C(C)(C)CCCO	33605301	ZYXQELDKUPEKLK-UHFFFAOYSA-N	144.258	2.441	0	30	AEAC	
CC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1	35962391	BAZSVTYRUIVMIN-UHFFFAOYSA-N	190.246	2.154	0	30	AEAC	
CCCC[C@H](N)CCC	37408559	PSBKYMODPYHLAW-MRVPVSSYSA-N	129.247	2.304	0	30	AEAC	in-vitro
C[C@H](Oc1ccnc(N)c1)C1CCC1	719790405	YKZGQUKTRCGNTK-QMMMGPOBSA-N	192.262	2.231	0	30	AEAC	
O=C(NCC1CC1)Nc1cccs1	157642	RGOQFRAPAXUTIU-UHFFFAOYSA-N	196.275	2.280	0	30	AEAC	
COC(C)(CC(C)C)OC	5360261	WCPUFSIDCWSGEW-UHFFFAOYSA-N	146.230	2.042	0	30	AEAC	
CCCCC[C@H]1C=CC(=O)O1	5513439	MXZSZHJBUODOJK-QMMMGPOBSA-N	154.209	2.048	0	30	AEAC	endogenous,in-man
CCCCc1cncc(C)n1	33951097	UXSNPZYBZGYXMW-UHFFFAOYSA-N	150.225	2.128	0	30	AEAC	
CC1(C)CC[C@@H](CCO)C1	211771705	MHCNKGRXAWXUAX-QMMMGPOBSA-N	142.242	2.195	0	30	AEAC	
Cc1cc(-c2ccccn2)on1	38760006	ATVBHAGWSTXMQJ-UHFFFAOYSA-N	160.176	2.045	0	30	AEAC	
CCO/C=C\c1cncc(Cl)n1	95698632	FRWPTGHQTVPXPP-ARJAWSKDSA-N	184.626	2.137	0	30	AEAC	
Fc1ccc([C@H]2CC=CCN2)cc1	96331820	BVMZLLYVKJYUEU-LLVKDONJSA-N	177.222	2.416	0	30	AEAC	
CCOc1cc(Cl)ncc1C#N	146036399	PDUKLZRTQDLYCG-UHFFFAOYSA-N	182.610	2.005	0	30	AEAC	
C[C@@H](CCO)c1ccsc1	205429889	YYKIVGOLWIEGQX-ZETCQYMHSA-N	156.250	2.234	0	30	AEAC	
C/C=C1/C[C@H]2C[C@H]1[C@H]1CCC(=O)O[C@@H]21	299803367	LLVFKEOMLYDSGT-UDCWAKEGSA-N	192.258	2.294	0	30	AEAC	
CCCCC[C@H](N)C1CC1	3739098	VNFNTNRETQRVCA-VIFPVBQESA-N	141.258	2.304	0	30	AEAC	
CCCCC[C@]1(O)OC(=O)C(C)=C1C	5640643	VJZWZDQDXPADSE-NSHDSACASA-N	198.262	2.149	0	30	AEAC	
CC(=O)N(C)[C@@H](C)CC1CCCC1	39126454	AHRSIFZLJTWZFV-VIFPVBQESA-N	183.295	2.434	0	30	AEAC	
C[C@@H]1NCCc2c(F)cccc21	50682641	IZFOXXDHUSYAHZ-ZETCQYMHSA-N	165.211	2.032	0	30	AEAC	
NC(=S)C1(c2ccc(F)cc2)CC1	95094356	QDSKATZGSYPUCQ-UHFFFAOYSA-N	195.262	2.143	0	30	AEAC	
CCc1cc(C)cc2ccnn12	39133901	RKCUYBXGCPLBBO-UHFFFAOYSA-N	160.220	2.205	0	30	AEAC	
NCc1ccc(C2CC2)cc1F	52886500	YQKBCTAWKRVXRV-UHFFFAOYSA-N	165.211	2.162	0	30	AEAC	in-vitro
O[C@@H]1CCCc2c(F)cc(F)cc21	54743020	CKGYXCMBPBDKJQ-SNVBAGLBSA-N	184.185	2.335	0	30	AEAC	
Cc1nnc(N)cc1-c1ccccc1	62182320	NBZANAIVXBVNEU-UHFFFAOYSA-N	185.230	2.034	0	30	AEAC	
CCCCC[C@H](CCF)NC(C)=O	39128531	UATDQFWTDLOMGC-SNVBAGLBSA-N	189.274	2.431	0	30	AEAC	
C[C@H]1CCC[C@H]1NCC1CC1	70827532	RSFXNXCGBHWPFR-WCBMZHEXSA-N	153.269	2.175	0	30	AEAC	
O[C@@H](C[C@@H]1CCOC1)c1ccccc1	86357995	CWZRFQTVUOQGJV-JQWIXIFHSA-N	192.258	2.147	0	30	AEAC	in-vitro
CC[S@@](=N)(=O)C1CCCCC1	536957531	HNVJQUHPMNHIAD-LLVKDONJSA-N	175.297	2.386	0	30	AEAC	
CC(C)[C@H]1CNCCC1(C)C	39103322	CRKQJURVEGDILJ-SECBINFHSA-N	155.285	2.278	0	30	AEAC	
O=C(O)N1CSc2ccccc21	39126016	KYUNTDRHCPSMOG-UHFFFAOYSA-N	181.216	2.234	0	30	AEAC	
CC[S@](=N)(=O)c1ccc(C)cc1	32132793	JODYLFWNTQXLNT-LBPRGKRZSA-N	183.276	2.421	0	30	AEAC	
C[C@@H]1CO[C@@H]2Nc3ccccc3[C@@H]12	32188552	UQEJAEMWWSXJSZ-ONOSFVFSSA-N	175.231	2.188	0	30	AEAC	
CCCC[C@](C)(CC)c1nnn[nH]1	33890816	PPOKGFJQUSVGMW-VIFPVBQESA-N	182.271	2.058	0	30	AEAC	
O=C1CCC[C@H]1ONc1ccccc1	39112119	WTKUIUHVCORUIS-LLVKDONJSA-N	191.230	2.152	0	30	AEAC	
C[C@@H]1[C@@H](C)C1(C)Cl	141328743	OHRACCIKGNBPNI-RFZPGFLSSA-N	118.607	2.270	0	30	AEAC	
CC(C)(C)[N@]1[C@H]2CCCC[C@H]21	1857787585	VMGKJWTXAIZYAT-JZYVYDRUSA-N	153.269	2.412	0	30	AEAC	
CC1=C[C@@H](O)[C@H](C(C)C)CC1	12153418	HPOHAUWWDDPHRS-VHSXEESVSA-N	154.253	2.360	0	30	AEAC	endogenous,in-man
CC[C@H](O)c1cccs1	32005456	UEGBPBSUXLGTNF-LURJTMIESA-N	142.223	2.192	0	30	AEAC	
C=C(Cl)c1ccncc1	34070535	CCVXDQBJSNUYNP-UHFFFAOYSA-N	139.585	2.291	0	30	AEAC	
C[C@]1(Br)CCCCC1=O	38266505	NRPGPYHKXNYPCG-ZETCQYMHSA-N	191.068	2.283	0	30	AEAC	in-vitro
CC(C)(O)/C=C/c1ccco1	39090899	HNSOJDZTOONFDI-AATRIKPKSA-N	152.193	2.064	0	30	AEAC	
COc1cc(C=O)c2ccccc2n1	39280934	WPSCROKXEHBIMT-UHFFFAOYSA-N	187.198	2.056	0	30	AEAC	
CC1(C)[C@@H](N)C[C@H]1Oc1ccccc1	85520026	MPQNMQSVECORGG-WDEREUQCSA-N	191.274	2.191	0	30	AEAC	
FC(F)(F)c1ccc2c(n1)CCN2	690340126	LMLHJOUWPPXJNY-UHFFFAOYSA-N	188.152	2.068	0	30	AEAC	
CC[C@H]1CCC[C@]2(CNC(=O)O2)C1	39094484	FJEXNHMZWVMHDK-WCBMZHEXSA-N	183.251	2.065	0	30	AEAC	
CS[C@H](C)CC(=O)OCC(C)C	95618221	RRGSLXQIRFOAEM-MRVPVSSYSA-N	190.308	2.327	0	30	AEAC	endogenous,in-man
CCC[C@@H]1CCC(=O)[C@H](OC)C1	306333223	SLRDAVXRCCQBHO-PSASIEDQSA-N	170.252	2.171	0	30	AEAC	
Fc1cccc(F)c1C1=CCNCC1	19811339	PTBWKMXQAMQLOK-UHFFFAOYSA-N	195.212	2.342	0	30	AEAC	in-vitro
COC(=O)n1cc2ccccc2c1	39138908	JMPABLJNOFZFFQ-UHFFFAOYSA-N	175.187	2.256	0	30	AEAC	
O=C(O)C(F)=C1CCCCC1	75543417	PEWOTSOYGQEXDI-UHFFFAOYSA-N	158.172	2.259	0	30	AEAC	
Cc1cc(F)cc([C@H](C)C(=O)O)c1	84447263	HMDPLICDOQTIQD-ZETCQYMHSA-N	182.194	2.322	0	30	AEAC	
O[C@H]1C[C@H](c2ccc(F)cc2)C1	498036612	QFJZHTFUDWUVBC-CZMCAQCFSA-N	166.195	2.064	0	30	AEAC	
CC1(C)Cc2ccsc2[C@@H]1C(=O)O	39112553	NQWNMXPBMOGFAM-SSDOTTSWSA-N	196.271	2.499	0	30	AEAC	
CC[C@@](C)(N)c1nc(C)c(C)s1	41059577	LQQLFCXZEOHOIJ-SECBINFHSA-N	184.308	2.344	0	30	AEAC	
NC[C@@H]1CCSc2ccccc21	82396851	JHGVEOQYLIGEIJ-QMMMGPOBSA-N	179.288	2.225	0	30	AEAC	in-vitro
C[C@H](c1ccccc1)n1cc(O)cn1	222186888	OGXRAAWFVXFXBV-SECBINFHSA-N	188.230	2.198	0	30	AEAC	
CCN(CC)c1ccccc1O	5139525	YOIQWFZSLGRZJX-UHFFFAOYSA-N	165.236	2.238	0	30	AEAC	
CCCO[C@@H]1CCCC[C@H]1C(=O)O	62762673	VVPDCBWGYNXPEG-RKDXNWHRSA-N	186.251	2.056	0	30	AEAC	
Nc1ccc2c(c1)NCCCC2	95616505	KNIPUMXQKNWUSP-UHFFFAOYSA-N	162.236	2.017	0	30	AEAC	in-vitro
CCCCN1[C@H]2CCC[C@H]1CC(=O)C2	107647065	JSAAXUDPBPIVER-QWRGUYRKSA-N	195.306	2.373	0	30	AEAC	
O=c1ccc2c([nH]1)[nH]c1ccccc12	5117517	YRSHFGZLQABDFW-UHFFFAOYSA-N	184.198	2.009	0	30	AEAC	
C[C@@H](NCC(C)(C)N)c1ccccc1	84453548	IYMMHZQNNLOTMO-SNVBAGLBSA-N	192.306	2.075	0	30	AEAC	
CC1(C)CC[C@H](CCO)C1	211771627	MHCNKGRXAWXUAX-MRVPVSSYSA-N	142.242	2.195	0	30	AEAC	
C[C@]1(CO)CCCCC1(F)F	257933928	BALRBEOKAXBKSP-SSDOTTSWSA-N	164.195	2.194	0	30	AEAC	
C/C=C/CN1CCCCC1	5179212	XQOHGUZOLKLXLU-NSCUHMNNSA-N	139.242	2.048	0	30	AEAC	
Nc1ccc(-c2cccs2)cn1	22154639	KNJGVOPPASUVMZ-UHFFFAOYSA-N	176.244	2.392	0	30	AEAC	
CCCCC1(O)CCC1	32194607	OJTUXDCUCZTUBM-UHFFFAOYSA-N	128.215	2.092	0	30	AEAC	
Fc1cccc(OCC2CC2)n1	40711344	FUYOQABZCWFOOE-UHFFFAOYSA-N	167.183	2.010	0	30	AEAC	
COc1ccc2c(c1)SCN2	45817205	VJEUREIYGDNDTN-UHFFFAOYSA-N	167.233	2.170	0	30	AEAC	in-vitro
CC[C@H](C)CSC(C)=O	139178438	HASSECJQEKKISI-LURJTMIESA-N	146.255	2.312	0	30	AEAC	
O=C1CCC[C@@H](C2CCCC2)O1	5188600	FBDVAVKHDCUJEK-VIFPVBQESA-N	168.236	2.272	0	30	AEAC	
C[C@H]1Cc2ccccc2[C@H](C)N1	28248132	OASVVFGGGPJVPM-IUCAKERBSA-N	161.248	2.282	0	30	AEAC	
Nc1cccc(Oc2ccccc2)n1	39931374	YXLSSEBHPPZPNH-UHFFFAOYSA-N	186.214	2.456	0	30	AEAC	
O=C(O)C[C@]12CCCC[C@@H]1C2(F)F	390822065	ZPDWLFIKKTUVNJ-POYBYMJQSA-N	190.189	2.287	0	30	AEAC	
C[C@@]12CCCC[C@H]1NCCC2	33950041	MBQXXEKLNYIWMP-ZJUUUORDSA-N	153.269	2.319	0	30	AEAC	
CC(C)(C)c1ccc(CO)o1	39215975	SWNULDSPUKOPJR-UHFFFAOYSA-N	154.209	2.069	0	30	AEAC	
N[C@@H]1CC[C@H](c2cccc(F)c2)C1	70636736	SXEOLQMEORRYNB-GXSJLCMTSA-N	179.238	2.421	0	30	AEAC	in-vitro
O=C(O)[C@@H]1CCCC[C@H]1n1cccc1	74248276	ONSWIAWKVXLJQB-NXEZZACHSA-N	193.246	2.304	0	30	AEAC	
CC[C@H](N)c1ncc(Cl)s1	85351967	XGAZGZPJCPYLEO-BYPYZUCNSA-N	176.672	2.206	0	30	AEAC	
Cc1cc(C)c(S)c(C(=O)O)c1	148372030	VDSZTQVTDQOAST-UHFFFAOYSA-N	182.244	2.290	0	30	AEAC	
c1nc2c(ccc3cn[nH]c32)s1	45236309	ZXTIPWZFHJEJGN-UHFFFAOYSA-N	175.216	2.173	0	30	AEAC	
Nc1ccc2cnn(C(F)F)c2c1	61681051	JODKVOVROQKOSI-UHFFFAOYSA-N	183.161	2.014	0	30	AEAC	
CC1(C)C[C@@]2(C)C[C@H]1C[C@H]2N	100243721	USJJWUREJFYOIX-NQMVMOMDSA-N	153.269	2.160	0	30	AEAC	
CC(C)[C@@H]1C=C[C@H]2CC(=O)[C@H]1C2	100266612	YLERCOKWZXDQRD-UTLUCORTSA-N	164.248	2.424	0	30	AEAC	
CC(=O)C1C[C@H]2CC[C@H](C1)C2	575491726	IKPUKTLOUFCLDI-IUCAKERBSA-N	152.237	2.402	0	30	AEAC	
O=C(O)c1ccc(F)cc1C(F)F	584635937	UQSPLNDMSGHVAT-UHFFFAOYSA-N	190.120	2.462	0	30	AEAC	
O=C1CCC[C@@H]2CC=CC[C@H]12	32225184	LFDGSLNQYSSFGI-IUCAKERBSA-N	150.221	2.322	0	30	AEAC	
Fc1cc(Cl)cc2cn[nH]c12	89197222	MYFNAXRIKNXMPF-UHFFFAOYSA-N	170.574	2.355	0	30	AEAC	
Cc1cc(N)n([C@@H]2C[C@H]3CC[C@H]2C3)n1	101800812	CDEHGOAUPAWEND-LPEHRKFASA-N	191.278	2.135	0	30	AEAC	in-vitro
c1ccc2c(c1)C[C@H](n1cccn1)CN2	41671596	CATQCGCHENXPMP-NSHDSACASA-N	199.257	2.092	0	30	AEAC	in-vitro
O=C(O)c1cc(C2CC2)ccc1F	52886455	FSSFCYWOXXBPPW-UHFFFAOYSA-N	180.178	2.401	0	30	AEAC	
CCc1ncc(Cl)cc1C(=O)OC	95642757	SMBSCRCETRUYSN-UHFFFAOYSA-N	199.637	2.084	0	30	AEAC	
C[C@@H](N)c1cc(F)cc(F)c1F	95665892	BWQWBXQTHWCBQT-SCSAIBSYSA-N	175.153	2.124	0	30	AEAC	
CO[C@@H]1C[C@@H]2C[C@H]1[C@H]1C=CC[C@@H]21	250470733	QGIIMMFKVVKYGH-AJBSGBCOSA-N	164.248	2.234	0	30	AEAC	
Brc1cc2cnccn2c1	720767986	CLJPQYZNIHAZLP-UHFFFAOYSA-N	197.035	2.097	0	30	AEAC	
CC(=O)SCc1ccnn1C(C)C	2265378619	KHZPDJFOSNUNSR-UHFFFAOYSA-N	198.291	2.244	0	30	AEAC	
COc1ccc(C)c2[nH]ccc12	42689632	NNIXINOIFPCOFZ-UHFFFAOYSA-N	161.204	2.485	0	30	AEAC	in-vitro
CCCOc1ccc(N)c(F)c1	43472266	IMJKBZUACWZILU-UHFFFAOYSA-N	169.199	2.197	0	30	AEAC	
CCc1cc(CC)c(O)cc1O	5956173	UACZNFSEKRCDDO-UHFFFAOYSA-N	166.220	2.223	0	30	AEAC	
CN(C)c1c(Cl)cccc1C=O	75576364	MAEQBGOVIIIQOP-UHFFFAOYSA-N	183.638	2.219	0	30	AEAC	
CC(=O)c1onc2ccsc12	82402633	UVEXHLPURAGUDF-UHFFFAOYSA-N	167.189	2.092	0	30	AEAC	
CC[C@@H](N)c1ncc(Cl)s1	85351968	XGAZGZPJCPYLEO-SCSAIBSYSA-N	176.672	2.206	0	30	AEAC	
c1ccc2c(c1)nc1n2CN=N1	95923140	JBMXDGPJHWHEQF-UHFFFAOYSA-N	158.164	2.091	0	30	AEAC	
Cc1ccc([C@H](F)CN)c(C)c1	108286787	OWRVEZZUFTUOQW-SNVBAGLBSA-N	167.227	2.273	0	30	AEAC	
C[C@@H](N)C1CCC(F)(F)CC1	139531936	PQXBNSCUACNFMG-ZCFIWIBFSA-N	163.211	2.159	0	30	AEAC	
CC(C)=C[C@@H]1CC(=O)OC1(C)C	5159036	IEBXZRQOXHLIGF-MRVPVSSYSA-N	168.236	2.294	0	30	AEAC	
Cc1ncc(Cl)s1	39427869	OBJJLARZUXETGQ-UHFFFAOYSA-N	133.603	2.105	0	30	AEAC	in-vitro
C[C@H]1[C@H]2CC[C@@H](C2)C12COC2	100274704	DLQVQDMTNCGTGW-CIUDSAMLSA-N	152.237	2.069	0	30	AEAC	
CSc1nc2c(c(SC)n1)CC2	38761857	IJVXIRCCKXXHKE-UHFFFAOYSA-N	198.316	2.019	0	30	AEAC	
Cc1c(F)cccc1C1(C(=O)O)CC1	84454565	XDVUQVNVVKDIQC-UHFFFAOYSA-N	194.205	2.250	0	30	AEAC	
CC(=N)/C(=C/N)c1ccccc1	39135577	MNLVPYQZUXVGRH-FDXVRJRFSA-N	160.220	2.026	0	30	AEAC	
CC(C)(N)[C@H](F)c1ccccc1	39245149	ZJOHBIIGUJWISV-SECBINFHSA-N	167.227	2.435	0	30	AEAC	
NCC1CC(c2ccccc2)C1	83181957	OAYZCUQCMUYZBG-UHFFFAOYSA-N	161.248	2.139	0	30	AEAC	in-vitro
COC(=O)C1=C[C@@H]2CCC=CCC[C@H]12	142239465	GGHQOUBFMDLZOR-UWVGGRQHSA-N	192.258	2.462	0	30	AEAC	
FC12C=CC3C=C[C@H]1[C@H]2C=C3	95922168	HFNONXUVVCJYCS-XWJSGITJSA-N	148.180	2.253	0	30	AEAC	
O=C(O)[C@H]1C[C@H]2CCC[C@H](C2)C1	114711368	XJKUZAYHWMSZNC-AYMMMOKOSA-N	168.236	2.287	0	30	AEAC	
C[C@H]1CC[C@@H](C2CCC2)CN1	221567592	QYOGOBFWMUCPCC-WCBMZHEXSA-N	153.269	2.175	0	30	AEAC	
NC[C@@H]1[C@H]2CCCCCC[C@H]21	307271892	CRKTWZGQPZQXHF-MYJAWHEDSA-N	153.269	2.162	0	30	AEAC	
FC(F)n1cncc1Br	757121387	LHJRWCMACQYPNR-UHFFFAOYSA-N	196.982	2.041	0	30	AEAC	
Nc1scnc1C1CCCC1	50308053	GLOZGDSCVYYHTP-UHFFFAOYSA-N	168.265	2.383	0	30	AEAC	in-vitro
Clc1noc(-c2ccsc2)n1	95347802	MNIKHGQWVNBZRG-UHFFFAOYSA-N	186.623	2.452	0	30	AEAC	in-vitro
CC(C)[C@@H]1CC[C@@H](C(C)C)N1	104680623	CITAJXRBKWJHJR-UWVGGRQHSA-N	155.285	2.419	0	30	AEAC	
Cc1sncc1Br	107126103	OHMWRIIPIJTGKA-UHFFFAOYSA-N	178.054	2.214	0	30	AEAC	
NC[C@]1(c2ccccc2)C[C@@H](F)C1	725266697	LOCFLTYDPJCCHI-PHIMTYICSA-N	179.238	2.015	0	30	AEAC	
CC(C)=C[C@H]1CC(=O)OC1(C)C	5159134	IEBXZRQOXHLIGF-QMMMGPOBSA-N	168.236	2.294	0	30	AEAC	
O=C(Cc1ccc(F)cc1)C(F)F	38125329	RPLONKGLEAKGOO-UHFFFAOYSA-N	188.148	2.202	0	30	AEAC	
C[C@H](N)c1ncc(-c2ccccc2)cn1	70947590	DXRNTIADHPCQCP-VIFPVBQESA-N	199.257	2.163	0	30	AEAC	
Nc1cc(-c2ccccc2F)on1	84444857	XVRIZVGUBIPKDF-UHFFFAOYSA-N	178.166	2.063	0	30	AEAC	in-vitro
Cc1ccc(O)cc1CCCC(=O)O	84454662	PFQCCFBXFAIZNX-UHFFFAOYSA-N	194.230	2.108	0	30	AEAC	
NC12CC3C[C@@H](C1)C(F)(F)[C@@H](C3)C2	102131133	LQXYIRGMIHWPSD-QXNPHUFVSA-N	187.233	2.159	0	30	AEAC	
COC1=NC[C@H](C(F)(F)F)CC1	20284129	TZUAWIBCIKFDHL-RXMQYKEDSA-N	181.157	2.004	0	30	AEAC	
N[C@@H](c1cc(F)ccc1F)C(F)F	20475347	KEZCRGUNLBJCLU-ZETCQYMHSA-N	193.143	2.230	0	30	AEAC	in-vitro
CCC[C@@H](C)[C@@H](C)NCC	37949483	LYDYDXSIASJTLD-RKDXNWHRSA-N	143.274	2.421	0	30	AEAC	in-vitro
Cc1nc2cccc(C=O)c2nc1C	39115184	ARZGTKCMSVJVHL-UHFFFAOYSA-N	186.214	2.059	0	30	AEAC	
Cc1ccc(F)c([C@H](C)O)c1	55202062	URFIFPHJQPTBGO-ZETCQYMHSA-N	154.184	2.187	0	30	AEAC	in-vitro
CC(C)(C)c1cc(N)nc(Cl)n1	72193121	YTWDXQFSSJRHBY-UHFFFAOYSA-N	185.658	2.010	0	30	AEAC	
C[C@H]1CCC[C@H](C(=O)O)CC1	83427653	VKNFSIXDHXKDCY-YUMQZZPRSA-N	156.225	2.287	0	30	AEAC	
N[C@@H]1CCCCC[C@@H]1C(F)(F)F	88613758	GTBQJLHESXHBSH-NKWVEPMBSA-N	181.201	2.456	0	30	AEAC	in-vitro
O=C(O)c1cccc([C@H]2CCCO2)c1	215685863	HFYGWGFPVSMDAA-SNVBAGLBSA-N	192.214	2.236	0	30	AEAC	
Clc1cnc(-c2ccccc2)nn1	39039121	CWLIPEQSMFKRTC-UHFFFAOYSA-N	191.621	2.192	0	30	AEAC	
CS[C@H]1C=C[C@H](F)CC1	39088260	HGVCIHMFXJMDGC-BQBZGAKWSA-N	146.230	2.406	0	30	AEAC	
CCc1cnc(N)nc1-c1ccccc1	75601345	RDGGZODQLVSILR-UHFFFAOYSA-N	199.257	2.288	0	30	AEAC	
FC(F)Oc1cncc(Cl)c1	196236468	INIOFHSWCGOAKV-UHFFFAOYSA-N	179.553	2.336	0	30	AEAC	
CC[C@H]1C[C@H]2C[C@H]1C[C@@H]2OC	256080827	UNUPWPQAAUTOII-XKNYDFJKSA-N	154.253	2.458	0	30	AEAC	
Oc1ccc2c(c1F)CCC2	39059346	QYGRIEYKPXIMQM-UHFFFAOYSA-N	152.168	2.020	0	30	AEAC	
C/C=C\C[C@H]1CC(=O)C[C@@H]1CC(=O)O	113150249	JGCXXGTYMVFCBG-NFLJOPSSSA-N	196.246	2.023	0	30	AEAC	
COC(=O)[C@H]1CCC(C)=C(C)C1	21995893	MLXHWXTWIQUFRX-VIFPVBQESA-N	168.236	2.296	0	30	AEAC	
Cc1c(C)c2ccccc2oc1=O	22003489	LOSXCMMIKDHEHC-UHFFFAOYSA-N	174.199	2.410	0	30	AEAC	
CC(C)(c1ccccc1)C1(N)CC1	62773778	LTPJRVNULAAQBS-UHFFFAOYSA-N	175.275	2.456	0	30	AEAC	
C/C=C\C=C/C	72099259	APPOKADJQUIAHP-GLIMQPGKSA-N	82.146	2.139	0	30	AEAC	
C=Cc1cc(OC)ccc1O	111944919	DFXPGUZPIQYTNQ-UHFFFAOYSA-N	150.177	2.044	0	30	AEAC	
CCP(=O)(CC)c1ccc(N)cc1	117836371	RDCBYVGVRUSVBR-UHFFFAOYSA-N	197.218	2.297	0	30	AEAC	
C[C@H](c1ccccc1)C1CNC1	138194320	LKLQAWVFQSCQPC-SECBINFHSA-N	161.248	2.010	0	30	AEAC	
NCC[C@H]1CC2CCC1CC2	211917442	GRTQEDXZJPQQDN-RTBKNWGFSA-N	153.269	2.162	0	30	AEAC	
O=C(O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	257084851	ONBQOCZVFSXWQW-RXKWGBCNSA-N	180.247	2.143	0	30	AEAC	
C1CC[C@H]2CCNCC[C@@H]2C1	21376496	GWSJAYHHMPIYJF-UWVGGRQHSA-N	153.269	2.176	0	30	AEAC	
COc1ccc2c(c1C)CCC[C@H]2N	104526679	YRUZJZCEYFBQMM-LLVKDONJSA-N	191.274	2.340	0	30	AEAC	
CCCCSC(=S)NCC	38635705	YSMHAOJOUCBJNV-UHFFFAOYSA-N	177.338	2.414	0	30	AEAC	
c1cnc2[nH]c3c(c2c1)CCC3	139501726	GNZGBYZTHJYVQD-UHFFFAOYSA-N	158.204	2.052	0	30	AEAC	
C[C@@H](O)c1cccc(OC(F)F)c1	21952991	CEEJXRLYYLZRAQ-ZCFIWIBFSA-N	188.173	2.341	0	30	AEAC	in-vitro
CCC(=O)Oc1cc2ccccc2[nH]1	33607934	DWBHSHDNGDFNFA-UHFFFAOYSA-N	189.214	2.483	0	30	AEAC	
Cc1ccccc1Cc1c[nH]cn1	33876213	ZNZBCEFJSNGEIV-UHFFFAOYSA-N	172.231	2.309	0	30	AEAC	
Cc1ccc(-n2cc(N)cn2)c(C)c1	35728293	DOOQWPWSALVSLS-UHFFFAOYSA-N	187.246	2.071	0	30	AEAC	in-vitro
COc1cc(N)ccc1C(C)C	75838890	COCGABNYJQPRBC-UHFFFAOYSA-N	165.236	2.401	0	30	AEAC	in-vitro
Clc1c[nH]c2c(Cl)ncnc12	95930360	OUMHFLZOELBXKS-UHFFFAOYSA-N	188.017	2.265	0	30	AEAC	
CCCC[C@@H]1NC(=O)N[C@H]1CCCC	118773559	UPTCANARYVXBGA-UWVGGRQHSA-N	198.310	2.417	0	30	AEAC	
COc1c(N)ccc(Cl)c1C	82151785	HKWFZJLHZQHDMX-UHFFFAOYSA-N	171.627	2.239	0	30	AEAC	
Nc1cc(C2CCOCC2)ccc1F	213844547	WIHTWXBOLDNVHG-UHFFFAOYSA-N	195.237	2.302	0	30	AEAC	
CCSC(=S)CC	32219855	WHQPNJDXIICPAH-UHFFFAOYSA-N	134.269	2.477	0	30	AEAC	
CCOC(=O)NC[C@@H]1CCC[C@@H]1C	39112020	KDXXSWNWWFDNMQ-IUCAKERBSA-N	185.267	2.169	0	30	AEAC	
O=C(O)C[C@@H]1CC2CCC1CC2	59877339	PVGAPNFZAWNHIE-HACHORDNSA-N	168.236	2.287	0	30	AEAC	
O=C1CCCOc2cccc(F)c21	82396756	PRBSXJLCFXLTEA-UHFFFAOYSA-N	180.178	2.181	0	30	AEAC	
CCCCCO[C@@H]1CCCC[C@H]1O	1695454	BSHPGCHSGNTBBX-GHMZBOCLSA-N	186.295	2.497	0	30	AEAC	
CC/C=C/CCC(=O)OCC	5761876	GITGIBUELGTBSG-AATRIKPKSA-N	156.225	2.296	0	30	AEAC	
CC[C@](C)(N)c1ccc(F)cc1	37415643	LYEOJKPRBJCOTD-JTQLQIEISA-N	167.227	2.410	0	30	AEAC	in-vitro
CCCCC[C@H](O)CCC(C)(C)O	37625023	UCIRNJYORXCGHC-JTQLQIEISA-N	188.311	2.479	0	30	AEAC	
CC(C)c1ccc(C=O)nc1	39051545	ZMIPJSJRIRWJBY-UHFFFAOYSA-N	149.193	2.018	0	30	AEAC	
Cc1ccc(NN)cc1C(F)(F)F	44270013	GFRQTZYLJCGNJB-UHFFFAOYSA-N	190.168	2.299	0	30	AEAC	
CCNCCCOCc1ccccc1	49900765	TZCAGFQTYLIKOH-UHFFFAOYSA-N	193.290	2.203	0	30	AEAC	
C=Cc1ccc2c(n1)NCCC2	238135868	KCDIMAKBNOZFLO-UHFFFAOYSA-N	160.220	2.083	0	30	AEAC	
CCOC(=O)CC[C@H](C)CC	2578873	XLBBXJVJKKWJTQ-MRVPVSSYSA-N	158.241	2.376	0	30	AEAC	
Cc1ccc(C(=O)C(F)(F)F)o1	39054945	SWHXBIARNZBDDF-UHFFFAOYSA-N	178.109	2.333	0	30	AEAC	
Nc1nc2ccccc2n2cccc12	39114461	ACHXUKXQJXYLFC-UHFFFAOYSA-N	183.214	2.070	0	30	AEAC	
O=C1[C@H]2CCC[C@@H]1CCC2	2265347473	SKTMMSQPXGWCAP-OCAPTIKFSA-N	138.210	2.156	0	30	AEAC	
O=C[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]21	39369967	URKXHWZQKOOULP-SSRBZLIGSA-N	162.232	2.034	0	30	AEAC	
Clc1cnccc1NC1CC1	71254551	VMARRUMQRGENMX-UHFFFAOYSA-N	168.627	2.309	0	30	AEAC	
CC(C)(CO)c1ccc(F)cc1F	71499760	IZSSJRRIBSNMOR-UHFFFAOYSA-N	186.201	2.235	0	30	AEAC	
c1ccc([C@@H]2C[C@H]3CNC[C@@H]32)cc1	34411005	ZEICVRUUVHTYRQ-SRVKXCTJSA-N	173.259	2.010	0	30	AEAC	
CC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1CC2	34551815	JXEJQZWFLWTZFC-DTORHVGOSA-N	195.262	2.324	0	30	AEAC	
CSc1cc(F)ccc1O	39419484	MBEKFWUOYFSSIH-UHFFFAOYSA-N	158.197	2.253	0	30	AEAC	
COC[C@H](O)c1ccccc1Cl	49672202	SSAQTBNCCGHMCZ-VIFPVBQESA-N	186.638	2.020	0	30	AEAC	
C[C@@H](N)c1cc2ccccc2[nH]1	78677557	QUERAHCHJWZYJF-SSDOTTSWSA-N	160.220	2.188	0	30	AEAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CCO	100122134	DUINBOMGEZFPDK-LPEHRKFASA-N	168.280	2.441	0	30	AEAC	
COCCc1ccnc2ccccc12	306492205	PKUCOXAVONRNOH-UHFFFAOYSA-N	187.242	2.424	0	30	AEAC	
CC(F)(F)[C@H](O)c1ccccc1	34596580	XTMIRCNSUFKDAL-MRVPVSSYSA-N	172.174	2.375	0	30	AEAC	
NCC[C@H]1CCCCC12CC2	82407201	WKTDKFYLKZJQNV-SECBINFHSA-N	153.269	2.306	0	30	AEAC	
O=C(O)c1nc2cc(F)ccc2s1	82909829	SZTWYWTZDUJKII-UHFFFAOYSA-N	197.190	2.134	0	30	AEAC	
N[C@@H]1C[C@@H](F)c2ccccc21	95347642	GPDPGXZINRVZAJ-RKDXNWHRSA-N	151.184	2.101	0	30	AEAC	
C/C=C\C[C@@H]1CC(=O)C[C@H]1CC(=O)O	113150252	JGCXXGTYMVFCBG-HVSMVGKISA-N	196.246	2.023	0	30	AEAC	
O=C(O)c1nocc1-c1ccccc1	59705805	NSFBCHCBQIILQP-UHFFFAOYSA-N	189.170	2.040	0	30	AEAC	
COC(=O)CC(C)(C)C(C)(F)F	697158032	IJXTZHWHIUWQBR-UHFFFAOYSA-N	180.194	2.231	0	30	AEAC	
CCOCCCCCOCC	28278463	NSLVQPIAOXUOQD-UHFFFAOYSA-N	160.257	2.230	0	30	AEAC	
O=C1CCC[C@H](n2cc(Cl)cn2)C1	86601619	UQWCAYJRPRRVMT-QMMMGPOBSA-N	198.653	2.221	0	30	AEAC	in-vitro
Cc1cc(S)cs1	100828523	AKXPXNGITUAYOF-UHFFFAOYSA-N	130.237	2.345	0	30	AEAC	endogenous,in-man
OC[C@@H]1CCCC[C@@H]1C(F)(F)F	108294358	UBVIOLAYXMDHEN-BQBZGAKWSA-N	182.185	2.347	0	30	AEAC	
CC/C=C\CC/C=C/COC=O	44709972	CUEUXDDPOMHZTF-ODYTWBPASA-N	168.236	2.462	0	30	AEAC	
c1ncc2cc3scnc3cc2n1	45236696	MSDBCJQATQUSCU-UHFFFAOYSA-N	187.227	2.240	0	30	AEAC	
CC(=O)c1ccc(C(F)F)nc1	95763675	FENQJFWRNGFVHD-UHFFFAOYSA-N	171.146	2.222	0	30	AEAC	
OC[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21	104370215	HSPRVWPULGKMRC-DAWVFNFOSA-N	166.264	2.051	0	30	AEAC	
CCOC(Cc1ccccn1)OCC	137301957	VGPQGXKIVIHFPC-UHFFFAOYSA-N	195.262	2.023	0	30	AEAC	
CC(C)(C)[C@@H]1CCNc2ccnn21	232510468	HVJQXXBJDFOBSO-QMMMGPOBSA-N	179.267	2.286	0	30	AEAC	
C[C@H]1CC[C@@H]2CCCCN2C1	5376377	JRKMVLFFQOHRHM-UWVGGRQHSA-N	153.269	2.271	0	30	AEAC	
CC(=O)c1ccc(-c2ccccn2)nc1	34580664	GINKZMZGJWSJJG-UHFFFAOYSA-N	198.225	2.346	0	30	AEAC	
Cc1cc(O)cc(C2OCCCO2)c1	45817329	DUTJYTJARQZQAN-UHFFFAOYSA-N	194.230	2.136	0	30	AEAC	
COC(=O)Nc1ccc(OC)c(F)c1	74983036	GVWLXGGWFOJBPG-UHFFFAOYSA-N	199.181	2.013	0	30	AEAC	
O=C(O)[C@@]1(F)CC12CCCCC2	114152296	CUNCFEJKAINTRT-VIFPVBQESA-N	172.199	2.134	0	30	AEAC	
CN(C)Cc1cc(O)ccc1Cl	306749999	ILTAKJKNNICWLP-UHFFFAOYSA-N	185.654	2.107	0	30	AEAC	
CNc1cc(C)c2ncc(C)nc2c1	39115250	BOQRZTXEDJVROV-UHFFFAOYSA-N	187.246	2.288	0	30	AEAC	
O[C@@H]1CCc2cccc(Cl)c21	143535855	VLGCZBWJGNCMIN-MRVPVSSYSA-N	168.623	2.320	0	30	AEAC	
CN1CC[C@@H]2CCCC[C@@H]2C1	39437195	MMCXKYPKYQMCRM-VHSXEESVSA-N	153.269	2.128	0	30	AEAC	
CC(=O)c1cccc(OC2CC2)c1	95709791	RIBUCHNTAZYOLZ-UHFFFAOYSA-N	176.215	2.430	0	30	AEAC	
COc1ccc2c(ccn2C)c1F	104467160	HGMVGAMWXOMPBE-UHFFFAOYSA-N	179.194	2.326	0	30	AEAC	
Cc1ccc2c(c1)C[C@@H](C)NC2	11597032	ALLPRVVGAJZNQT-SECBINFHSA-N	161.248	2.029	0	30	AEAC	
Cc1noc(-c2ccccc2)c1N	82529302	VIKDOTFYOQUWRG-UHFFFAOYSA-N	174.203	2.232	0	30	AEAC	in-vitro
CC(C)Cc1cc(C(=O)O)ccc1N	669380761	VWFWBYXEYMGIKQ-UHFFFAOYSA-N	193.246	2.166	0	30	AEAC	
O=Cc1ccc(-c2ccccn2)o1	22201126	HLDMAEIJMSFGMM-UHFFFAOYSA-N	173.171	2.154	0	30	AEAC	
O=C(c1ccsc1)C(F)F	38212602	MSKRZSYZVBYTSK-UHFFFAOYSA-N	162.160	2.196	0	30	AEAC	
O=C(O)c1cc[nH]c1-c1ccccc1	75423139	OEUUDKWBUGDTGL-UHFFFAOYSA-N	187.198	2.380	0	30	AEAC	
CC(C)(C)[C@@H]1CC(=O)CS1	97054392	CENNGEFXTBJXQA-ZETCQYMHSA-N	158.266	2.107	0	30	AEAC	in-vitro
COC1(c2cccc(N)c2)CCC1	259836765	VJBVKFOUVKDDNZ-UHFFFAOYSA-N	177.247	2.294	0	30	AEAC	
CC1(C)C=CCC(C)(C)N1	1999325	ZYDUNXCLPOKBNQ-UHFFFAOYSA-N	139.242	2.093	0	30	AEAC	in-vitro
Cc1c(C(=O)O)ccc2c1C[C@@H](C)O2	14984964	BBZIMTDQSYOIJL-ZCFIWIBFSA-N	192.214	2.017	0	30	AEAC	
CC(=O)N(C)[C@H](C)CC1CCCC1	39126455	AHRSIFZLJTWZFV-SECBINFHSA-N	183.295	2.434	0	30	AEAC	
CN1CCc2cc(Cl)sc2C1	39123412	LODRKBZVDBEJPB-UHFFFAOYSA-N	187.695	2.389	0	30	AEAC	
c1cc2c(o1)CCCC2	39209108	YCVAGNVTZICLNM-UHFFFAOYSA-N	122.167	2.158	0	30	AEAC	
CC1(C)C(=O)C[C@H]1c1cccnc1	88177448	SAQKSTYREJQRTL-VIFPVBQESA-N	175.231	2.164	0	30	AEAC	
N=C(N)c1ccc(-c2ccco2)cc1	102251047	ZKDPTDQAACMGKF-UHFFFAOYSA-N	186.214	2.231	0	30	AEAC	
CCCC(Cl)(Cl)C(=O)O	4262036	TWEBLPKRDRCUEH-UHFFFAOYSA-N	171.023	2.045	0	30	AEAC	
COc1cc(Cl)c2cn[nH]c2c1	14983209	CPNRYHMIUQROSV-UHFFFAOYSA-N	182.610	2.225	0	30	AEAC	
Cc1cc(Cl)ccc1OC[C@H](C)N	31897764	XJFIDLVKRPNXDR-QMMMGPOBSA-N	199.681	2.374	0	30	AEAC	
O=C1c2ccccc2CCC1(F)F	140234616	KBYBCCGRBLSHHE-UHFFFAOYSA-N	182.169	2.451	0	30	AEAC	
CCCCc1cccnc1N	21985768	TUQWHXBPLNZJJY-UHFFFAOYSA-N	150.225	2.006	0	30	AEAC	
CC1(C(=O)c2cncc(F)c2)CC1	87549258	PNWCPNUSYUJHQU-UHFFFAOYSA-N	179.194	2.204	0	30	AEAC	
CC(C)[C@]12CC(=O)[C@@H](C)[C@H]1C2	1081121	USMNOWBWPHYOEA-XKSSXDPKSA-N	152.237	2.258	0	30	AEAC	endogenous,in-man
Nc1ccc(OCC2CC2)cc1F	43472556	ZKOYGWSMOSPUIO-UHFFFAOYSA-N	181.210	2.197	0	30	AEAC	in-vitro
N[C@H]1CCCC2(CCC2)C1	66055254	SGIHGHIMPCGIBG-QMMMGPOBSA-N	139.242	2.058	0	30	AEAC	
Cc1ccc([C@H]2C[C@@H](O)CCO2)cc1	69850650	GYILWGJBECAIGJ-NWDGAFQWSA-N	192.258	2.207	0	30	AEAC	in-vitro
Nc1sc2ccccc2c1C(=O)O	108269099	KFVFYVHYWICGOY-UHFFFAOYSA-N	193.227	2.182	0	30	AEAC	
C[C@H]1CCCC(C)(C)[C@H]1CO	6037502	WIYBEAHUAVVOHR-IUCAKERBSA-N	156.269	2.441	0	30	AEAC	
COc1cc(O)cc2occc12	39136444	HHDKMGSELKNURM-UHFFFAOYSA-N	164.160	2.147	0	30	AEAC	
O=C(O)[C@@H]1CC[C@@H]1c1ccc(F)cc1	87925059	MABRDUWQBLUQEV-NXEZZACHSA-N	194.205	2.404	0	30	AEAC	in-vitro
O=C(O)[C@@H]1CCCCCC1(F)F	95829144	RCMLHHJECLLXHA-LURJTMIESA-N	178.178	2.287	0	30	AEAC	
C#Cc1cscc1C	147652487	BFYOLYKNPDKMQK-UHFFFAOYSA-N	122.192	2.038	0	30	AEAC	
CCCOC[Si](C)(C)C	195807586	WHTIQDBNUSKVMR-UHFFFAOYSA-N	146.306	2.290	0	30	AEAC	
Cc1cc(O)c2c(ccc3cn[nH]c32)n1	8647793	JLJSNSCGUJPSAB-UHFFFAOYSA-N	199.213	2.125	0	30	AEAC	
N[C@H](c1ccc(F)cc1)C(F)F	20475282	LJBFIMGPCYAABD-SSDOTTSWSA-N	175.153	2.091	0	30	AEAC	
CC(C)(C)OC1CCC(=O)CC1	34551864	QJKVFGKPHOTMIU-UHFFFAOYSA-N	170.252	2.313	0	30	AEAC	
NNc1ccc2c3c(cccc13)CC2	38804432	UPFFYMNWQADORJ-UHFFFAOYSA-N	184.242	2.224	0	30	AEAC	
CC(C)[C@]12C=C[C@H]1CCC2=O	39103010	LVDWTCXSQGLTJD-PSASIEDQSA-N	150.221	2.178	0	30	AEAC	
CNc1c(C)ccnc1Cl	83852221	PKFGCCIEUJERDQ-UHFFFAOYSA-N	156.616	2.085	0	30	AEAC	
COc1ccc(C)c(C)c1O	117878653	FIYSJUCSLDVIQJ-UHFFFAOYSA-N	152.193	2.018	0	30	AEAC	
Clc1cnc2nc(Cl)[nH]c2c1	213319416	YCBVVLXZVZADHK-UHFFFAOYSA-N	188.017	2.265	0	30	AEAC	
O=C1c2ccccc2C[C@H]2CC[C@@H]12	214282993	ZBBXTKGZMVVVBI-MWLCHTKSSA-N	172.227	2.452	0	30	AEAC	
O=Cc1c[nH]c2c(Cl)c(O)ccc12	238666669	HDWZZORVUSVMJI-UHFFFAOYSA-N	195.605	2.339	0	30	AEAC	
NC1CC(Cc2ccc(F)cc2)C1	259091647	JFCFXMPYUGJSTK-UHFFFAOYSA-N	179.238	2.106	0	30	AEAC	
C=CSC=C	2031631	UIYCHXAGWOYNNA-UHFFFAOYSA-N	86.159	2.007	0	30	AEAC	endogenous,in-man
Cc1ccoc1Br	34329994	NAJBSJDAKSSYFL-UHFFFAOYSA-N	160.998	2.351	0	30	AEAC	
C[C@@H]1CCC[C@H](CN)[C@@H]1C	82857526	JYOFDIXJDYSDII-IWSPIJDZSA-N	141.258	2.017	0	30	AEAC	in-vitro
c1ccc(-n2ncc3c2CCCN3)cc1	95705198	ULJSEBJZEANIJY-UHFFFAOYSA-N	199.257	2.230	0	30	AEAC	
O=C(O)CCC1=CCCCC1	108264273	QEAUORCZKIOKQZ-UHFFFAOYSA-N	154.209	2.352	0	30	AEAC	
Cc1ccccc1OC(=O)N(C)C	2029306	QKAVMOJYJHTFPY-UHFFFAOYSA-N	179.219	2.055	0	30	AEAC	
CCCC1=NCCCC1	30727080	PQSOVRNZJIENNW-UHFFFAOYSA-N	125.215	2.411	0	30	AEAC	biogenic,in-vitro
O=C(c1ccccc1)c1ccsn1	60201957	MBZOPDRCVGRSBS-UHFFFAOYSA-N	189.239	2.374	0	30	AEAC	
CCCO[C@H]1CCCC[C@H]1C(=O)O	62762674	VVPDCBWGYNXPEG-BDAKNGLRSA-N	186.251	2.056	0	30	AEAC	
CN[C@@H]1CCCC[C@@H]1C(F)(F)F	82863275	KFIUESOKROCZNL-NKWVEPMBSA-N	181.201	2.327	0	30	AEAC	
CC(=O)c1cnc(F)cc1Cl	95762052	SFBGGJMZOKGUGZ-UHFFFAOYSA-N	173.574	2.077	0	30	AEAC	
CC(=O)c1cnc(Cl)c(F)c1	95763626	BZDWHRUYDIPLLJ-UHFFFAOYSA-N	173.574	2.077	0	30	AEAC	
C1=C[C@@H](c2ccccc2)CCN1	100354449	RKNSEUIPTUHGHN-LLVKDONJSA-N	159.232	2.277	0	30	AEAC	
Cc1cn2nc(C(C)C)ccc2n1	39104818	HJBVAXYTVLBWGW-UHFFFAOYSA-N	175.235	2.161	0	30	AEAC	
OCc1cccc2nc(S)sc12	45236689	ISIVPHWRJYLHNV-UHFFFAOYSA-N	197.284	2.077	0	30	AEAC	
C[C@H]1CNc2cc(F)c(F)cc2O1	62520411	GNRZBWDGLUNUGO-YFKPBYRVSA-N	185.173	2.158	0	30	AEAC	
CC(C)(CC(=O)O)CC(F)F	17412132	XPBUMYPXCRUPEH-UHFFFAOYSA-N	166.167	2.143	0	30	AEAC	
Nc1ccc(Nc2ccccc2)cn1	19951974	RZBFVVRYQHWXAU-UHFFFAOYSA-N	185.230	2.407	0	30	AEAC	
C[C@H]1CC(CN)C[C@H](C)C1	78724758	RDLFPXZUZARLIS-HTQZYQBOSA-N	141.258	2.017	0	30	AEAC	
NCc1cc(F)ccc1C1CC1	82632758	SWIIYFSKGCLZLN-UHFFFAOYSA-N	165.211	2.162	0	30	AEAC	
CCCCC[C@@H](N)C1CC1	3739099	VNFNTNRETQRVCA-SECBINFHSA-N	141.258	2.304	0	30	AEAC	
CCCCCc1cc(O)cc(=O)o1	14502650	YIXLDRQOKWESBI-UHFFFAOYSA-N	182.219	2.078	0	30	AEAC	in-vitro
CC(=O)c1c[nH]c(C(C)C)c1	39648093	OEYKVRFXFLFSMW-UHFFFAOYSA-N	151.209	2.341	0	30	AEAC	
CC(C)Oc1cccc(C2(N)CC2)c1	95938196	QQRLQQQKCIEUJA-UHFFFAOYSA-N	191.274	2.422	0	30	AEAC	
O=C(O)[C@H]1Cc2cccc(Cl)c21	257825526	HCKGXMWVMAMLOG-LURJTMIESA-N	182.606	2.064	0	30	AEAC	
Cc1cncc2cc(C(=O)O)sc12	685952434	KVYLQYFHGSTHKZ-UHFFFAOYSA-N	193.227	2.303	0	30	AEAC	
CNc1nc(-c2ccccc2)c(C)[nH]1	22000888	LJQKJTQKSICDKV-UHFFFAOYSA-N	187.246	2.427	0	30	AEAC	
CC1(C)C[C@@H]1C(=O)C(F)(F)F	687697535	FPGKEYDJRZDRGU-SCSAIBSYSA-N	166.142	2.164	0	30	AEAC	
CC(C)Oc1ccc(F)c(N)c1	75557668	CXEPWOIYYRDYGQ-UHFFFAOYSA-N	169.199	2.195	0	30	AEAC	
CCCCC1(O)CCC(=O)CC1	84323098	PNUDTSPPPUSOQU-UHFFFAOYSA-N	170.252	2.051	0	30	AEAC	
CC(=O)[C@@]1(C)CC1(Cl)Cl	96330870	HUQPMQIIMHMESI-RXMQYKEDSA-N	167.035	2.159	0	30	AEAC	
Cc1ccccc1[C@]1(F)CCNC1	107126964	IWMVHGCXCQGGBU-NSHDSACASA-N	179.238	2.153	0	30	AEAC	in-vitro
O=C1CCCc2sccc2C1	202600675	JHMCORBTLXPQHU-UHFFFAOYSA-N	166.245	2.196	0	30	AEAC	
N[C@@H](c1cccnc1)C1CCCC1	37466366	FSXOWMUDXMTJHW-LLVKDONJSA-N	176.263	2.272	0	30	AEAC	
CCNc1cnc2ccccc2n1	39113892	NMGFYKOSVIFRBE-UHFFFAOYSA-N	173.219	2.062	0	30	AEAC	
C[C@H](N)Cc1c[nH]c2cc(F)ccc12	20269436	XYJYWUUXCUJXAI-ZETCQYMHSA-N	192.237	2.197	0	30	AEAC	
O[C@H]1c2ccccc2CC[C@H]1F	22002820	IVZGIIWWMALWLW-ZJUUUORDSA-N	166.195	2.004	0	30	AEAC	
CC/C=C/CNC(=O)OC(C)(C)C	39094530	CNFRPOCWOXJVQN-VOTSOKGWSA-N	185.267	2.477	0	30	AEAC	
Cc1cccc2c(C)n(C)nc12	39134030	FNXPMLMHYOPASA-UHFFFAOYSA-N	160.220	2.190	0	30	AEAC	
C[C@H](N)c1cccc(C(F)(F)F)n1	95705705	FZDWTYLPDDKVAA-YFKPBYRVSA-N	190.168	2.120	0	30	AEAC	
Cc1ccc(NCC2CC2)cn1	96033327	ILMOCEXTVAMSQX-UHFFFAOYSA-N	162.236	2.212	0	30	AEAC	in-vitro
NCc1ccc(Cl)c(F)c1F	306581009	OIYNFZCDCAGVHJ-UHFFFAOYSA-N	177.581	2.077	0	30	AEAC	
Cc1c(C(=O)C(F)(F)F)ccn1C	39055165	NLRWVGZNFRFNPM-UHFFFAOYSA-N	191.152	2.079	0	30	AEAC	
CN1CCCc2cc(F)ccc21	39088229	VIEPRJUTFQIOBE-UHFFFAOYSA-N	165.211	2.208	0	30	AEAC	
CC(=O)Nc1cc(O)ccc1Cl	39125877	ZYMWANUPUWNVLW-UHFFFAOYSA-N	185.610	2.004	0	30	AEAC	
Nc1ccc(C2(CO)CCCC2)cc1	71478613	ASNZAFADSUNWRO-UHFFFAOYSA-N	191.274	2.073	0	30	AEAC	
Cc1cccc2c1NC(=O)C(C)(C)N2	39115426	LWIYBOCPCVPJRS-UHFFFAOYSA-N	190.246	2.138	0	30	AEAC	
C1COC2=C(C[C@H]3CC[C@H]2C3)O1	140626053	RSEYLDSPHCGYEL-YUMQZZPRSA-N	166.220	2.065	0	30	AEAC	
COP1OC(C)(C)C(C)(C)O1	39241801	DAIZKROHTDPKBD-UHFFFAOYSA-N	178.168	2.464	0	30	AEAC	
NCC1(c2ccco2)CCCCC1	45206705	XLSHDHNJLGIKOR-UHFFFAOYSA-N	179.263	2.440	0	30	AEAC	
c1ccc2nc3c[nH]cc3nc2c1	45823630	JOBJZSHDTOEBGC-UHFFFAOYSA-N	169.187	2.111	0	30	AEAC	
CC[C@H]1CCC[C@@H](CN)C1	70562456	MVIPLNSZVUGYOV-DTWKUNHWSA-N	141.258	2.162	0	30	AEAC	
O=C(O)/C(F)=C/c1cccc(F)c1	83823172	AEZZODHTCBAMAR-YVMONPNESA-N	184.141	2.221	0	30	AEAC	
Cc1cc(O)cc(C)c1N(C)C	2034173	GZPBVLUEICLBOA-UHFFFAOYSA-N	165.236	2.075	0	30	AEAC	
CCc1cccc(NC#N)c1	34075499	YVJXKCCZOVMOTD-UHFFFAOYSA-N	146.193	2.142	0	30	AEAC	
C[C@]1(Cc2ccccc2)NCCS1	6032168	XFDASTCBLDRQCF-NSHDSACASA-N	193.315	2.282	0	30	AEAC	
CC(C)(C)C[C@@H](N)C(F)(F)F	17403604	GBMGSRRYJYOIFW-RXMQYKEDSA-N	169.190	2.312	0	30	AEAC	in-vitro
c1cc2c3c(ccnc3c1)CO2	39136333	ZDDOLOWYNJAKLF-UHFFFAOYSA-N	157.172	2.127	0	30	AEAC	
CCc1cc(F)c(N)cc1F	201674290	KCSPQZBOWVDUBE-UHFFFAOYSA-N	157.163	2.109	0	30	AEAC	
C1=CSCCC1	5217520	ATVJJNGVPSKBGO-UHFFFAOYSA-N	100.186	2.027	0	30	AEAC	
CC(C)(C)OC(=O)Oc1cccnc1	39116779	COLRXZGZEFRDFC-UHFFFAOYSA-N	195.218	2.396	0	30	AEAC	
Cc1oc(=O)c2c(O)cccc2c1C	14447820	BGAZGUQSJUQJTG-UHFFFAOYSA-N	190.198	2.115	0	30	AEAC	
Cc1cc2c(s1)CN(C)[C@@H](C)C2	39123410	MLGMCMWACNJKAL-ZETCQYMHSA-N	181.304	2.433	0	30	AEAC	
N[C@H]1CCO[C@@H](c2cccc(F)c2)C1	69851230	AAHGDBJMEUQOGZ-WDEREUQCSA-N	195.237	2.005	0	30	AEAC	
Clc1cccc([C@@H]2CCCNC2)n1	83281609	CUZMXUCLHFIDKB-MRVPVSSYSA-N	196.681	2.202	0	30	AEAC	
CCOC(=O)c1cc(C(C)(C)C)c[nH]1	139824039	FSHSPPUFXJEDSS-UHFFFAOYSA-N	195.262	2.489	0	30	AEAC	
CCOC(=O)/C=C1/C[C@H]2CC[C@H]1C2	256873540	XWKFXVNHWKJOMU-VHALWPABSA-N	180.247	2.296	0	30	AEAC	
FC1(F)CN[C@H]2CCCC[C@@H]2C1	306364974	GKLJPCTWWADROS-SFYZADRCSA-N	175.222	2.174	0	30	AEAC	
CCCCCCO[C@@H](C)C(=O)O	20506690	DPHRJRNNUWUSSV-QMMMGPOBSA-N	174.240	2.056	0	30	AEAC	
N[C@H]1CC12CCCCCC2	52126478	WTMHTDXOGVKBED-QMMMGPOBSA-N	139.242	2.058	0	30	AEAC	
Clc1ncccc1-c1cn[nH]c1	238524777	BNEPOCZTERAPRY-UHFFFAOYSA-N	179.610	2.125	0	30	AEAC	
Cc1cc(S)nc(C(F)(F)F)n1	17314301	LPFRMDWRSJOKFR-UHFFFAOYSA-N	194.181	2.093	0	30	AEAC	
O=C(O)Cc1sccc1Cl	83272601	UTYVQFMZQMYWOV-UHFFFAOYSA-N	176.624	2.029	0	30	AEAC	
C=C/C=C/CCCC(C)=O	33842210	KFDHBYPUZXIJQT-SNAWJCMRSA-N	138.210	2.488	0	30	AEAC	
Cc1ccccc1-c1c[nH]cn1	72194444	XKLRJKGBERAFIL-UHFFFAOYSA-N	158.204	2.385	0	30	AEAC	
N[C@H](CC1CC1)c1cncc(F)c1	82707503	OHDQSIBTBGSYMW-SNVBAGLBSA-N	180.226	2.021	0	30	AEAC	
Nc1cc(F)c(F)c(C(F)F)c1	148236010	BDOMRCLULHAUAJ-UHFFFAOYSA-N	179.116	2.485	0	30	AEAC	
CC(C)[S@](=O)c1ccccc1	5733651	MNPISBRDBQCTAF-LLVKDONJSA-N	168.261	2.203	0	30	AEAC	
CCn1c(CN)cc2ccccc21	9311774	FTYMOLYZMYGVPO-UHFFFAOYSA-N	174.247	2.120	0	30	AEAC	
Cc1ccc2c(c1C)OCC[C@H]2N	11849011	XQXVQTSILZCMDL-SNVBAGLBSA-N	177.247	2.086	0	30	AEAC	
C[C@@H](N)c1cnc2ccccc2c1	37761860	ZDJPCGOQWSUBOY-MRVPVSSYSA-N	172.231	2.255	0	30	AEAC	
CCOC(=O)C=C1CCSCC1	39074821	BDKTXUZRZVUZRW-UHFFFAOYSA-N	186.276	2.003	0	30	AEAC	in-vitro
Cc1ccc2c(c1)NC(=O)C(C)(C)N2	39115422	KULUXVZZEDTOBF-UHFFFAOYSA-N	190.246	2.138	0	30	AEAC	
CC1(C)COc2ccccc2C1=O	107408060	XGZPZEWXJIKIIG-UHFFFAOYSA-N	176.215	2.288	0	30	AEAC	
C[C@H]1[C@H](C)C2CCC1(CO)CC2	1041056	SUTZCKXJNGAYJD-SAAXCQNUSA-N	168.280	2.441	0	30	AEAC	
CN[C@H](C)CCCC(C)C	1634321	KYMRGVJAIFPUPQ-SECBINFHSA-N	143.274	2.421	0	30	AEAC	in-vitro
C[C@@H](N)Cc1ccc(Cl)s1	1996239	KBRSVPQQFOBHLK-RXMQYKEDSA-N	175.684	2.291	0	30	AEAC	
CCOC[C@@H](OC)c1ccco1	32135501	QAPKSMIEGHZSPY-SECBINFHSA-N	170.208	2.004	0	30	AEAC	in-vitro
COC1=NC[C@H](C)C[C@@H](C)C1	34559384	CKEGURYEHOCTSX-HTQZYQBOSA-N	155.241	2.097	0	30	AEAC	
C[C@@H]1C[C@@]1(C(=O)O)c1cccs1	76606825	GRFWHJWJLGGMAR-MUWHJKNJSA-N	182.244	2.110	0	30	AEAC	
C[C@@H](O)CCCC(F)(F)F	82113824	MYBACPGEQCKHJA-RXMQYKEDSA-N	156.147	2.100	0	30	AEAC	
N[C@@H]1CCc2cc(Cl)c(F)cc21	104487993	XOQKIBTXOKUXEP-SECBINFHSA-N	185.629	2.425	0	30	AEAC	
C[C@H]1CCO[C@H](c2ccccc2)CN1	133792941	BEOHEMKAPFSHDB-JQWIXIFHSA-N	191.274	2.126	0	30	AEAC	
Brc1ccc2ccncn12	39039303	XVYNQEWXANSCFS-UHFFFAOYSA-N	197.035	2.097	0	30	AEAC	
COCc1cc(F)cc(F)c1	39088766	CIFHABDFGKVJED-UHFFFAOYSA-N	158.147	2.111	0	30	AEAC	
C[C@@H](c1ccccc1)n1cc(O)cn1	222186831	OGXRAAWFVXFXBV-VIFPVBQESA-N	188.230	2.198	0	30	AEAC	
C[C@@H](O)c1ccccc1[C@@]1(C)CCO1	238391938	AWVXDCROVZPPAX-BXKDBHETSA-N	192.258	2.375	0	30	AEAC	
CCc1ccc(N)c2cccnc12	306377795	GDGXTOISXJKYSV-UHFFFAOYSA-N	172.231	2.379	0	30	AEAC	
CCc1ccccc1[C@@H](C)N	75845436	WRFXVXPZOBKNDX-MRVPVSSYSA-N	149.237	2.269	0	30	AEAC	
FC(F)COc1ccc(Cl)nc1	87543342	NRNBOHRGBIMMIS-UHFFFAOYSA-N	193.580	2.379	0	30	AEAC	
C[C@H](N)Cc1ccc(Cl)s1	1996238	KBRSVPQQFOBHLK-YFKPBYRVSA-N	175.684	2.291	0	30	AEAC	
Nc1ccccc1-c1[nH]nc2c1CCC2	36378452	AXEHEHULZXWCAH-UHFFFAOYSA-N	199.257	2.148	0	30	AEAC	in-vitro
C[C@@H]1C[C@H](CN)CC(C)(C)C1	37245740	CJCRRPNBBPIUFT-BDAKNGLRSA-N	155.285	2.408	0	30	AEAC	
CC(C)=CNCC(C)C	104621164	UFNMLWJTTODWFG-UHFFFAOYSA-N	127.231	2.156	0	30	AEAC	
CP(C)(=O)c1ccc(F)cc1	114581679	DWTDYQNCOPRHER-UHFFFAOYSA-N	172.139	2.074	0	30	AEAC	
Cc1cc(Cl)c(O)c(N)c1F	214118842	WIMSJDDSVIIQIM-UHFFFAOYSA-N	175.590	2.075	0	30	AEAC	
O=C(O)c1cc2cc(Cl)cnc2o1	306269296	MJHJCHGVEQRDKB-UHFFFAOYSA-N	197.577	2.179	0	30	AEAC	
C[C@]1(Cl)C(=O)O[C@H]2CCCC[C@H]21	38651997	CBIKLWCRTLLKFI-BKPPORCPSA-N	188.654	2.100	0	30	AEAC	
CSC(=N)c1ccc(C)n1C	39082568	WBXIVMKUVCSGHB-UHFFFAOYSA-N	168.265	2.022	0	30	AEAC	
C[C@H](O)c1ccc2ncsc2c1	45236568	QEVVUCWMTIDBGI-LURJTMIESA-N	179.244	2.350	0	30	AEAC	
Clc1cc2c(cn1)CCC2	84311469	SSPXXENMISVBNG-UHFFFAOYSA-N	153.612	2.224	0	30	AEAC	
CC1(C)CCC[C@@H]1CCN	86868267	SRTVFINDKQULLM-MRVPVSSYSA-N	141.258	2.162	0	30	AEAC	in-vitro
Cn1cncc1[Si](C)(C)C(C)(C)C	195801178	DSQZEALRJYGJRU-UHFFFAOYSA-N	196.370	2.136	0	30	AEAC	
O=C1CCCC[C@H]2O[C@H]2CCC1	536553504	NVFVCZPXOQUWRD-ZJUUUORDSA-N	168.236	2.067	0	30	AEAC	
NC(=O)c1cccc(-c2ccccc2)c1	2391797	IYZIARNSXPGYSC-UHFFFAOYSA-N	197.237	2.453	0	30	AEAC	
C=Cc1ccccc1CN(C)C	5965045	YVLKCQAGVDGTRH-UHFFFAOYSA-N	161.248	2.391	0	30	AEAC	
CC[C@@H](N)c1ccc(OC)cc1C	19972075	BQOCWGVTLAVLMN-LLVKDONJSA-N	179.263	2.413	0	30	AEAC	
C[C@]12CCCC[C@@H]1NCCC2	34581470	MBQXXEKLNYIWMP-VHSXEESVSA-N	153.269	2.319	0	30	AEAC	
C[C@@H](O)C(C)(C)c1ccccc1F	84336994	MECQBIIVCGKZIQ-MRVPVSSYSA-N	182.238	2.484	0	30	AEAC	
C[C@H]1C[C@@]1(N)c1ccc(F)cc1	11885789	FWDIYHKFXYHPJH-XVKPBYJWSA-N	165.211	2.020	0	30	AEAC	
N[C@H](c1cccnc1)C1CCCC1	37466368	FSXOWMUDXMTJHW-NSHDSACASA-N	176.263	2.272	0	30	AEAC	
Fc1cc(F)c2c(c1)OCCC2	75882912	ABDWUGVIBSTSBN-UHFFFAOYSA-N	170.158	2.290	0	30	AEAC	
OC[C@@H]1CCC[C@H](C(F)(F)F)C1	84348667	ADWFXAOWIYRGPS-RQJHMYQMSA-N	182.185	2.347	0	30	AEAC	
CC1(C)CCC[C@H]1CCN	86868269	SRTVFINDKQULLM-QMMMGPOBSA-N	141.258	2.162	0	30	AEAC	in-vitro
Nc1ccccc1-c1cccc(CO)c1	1258000	QLHYYMRSEBXLQT-UHFFFAOYSA-N	199.253	2.428	0	30	AEAC	
NC[C@@H]1CCc2cccc3[nH]cc1c23	3646657	PKWJZQKTYSEOEQ-VIFPVBQESA-N	186.258	2.156	0	30	AEAC	in-vitro
C[C@H](O)c1cccc(OC(F)F)c1	21952993	CEEJXRLYYLZRAQ-LURJTMIESA-N	188.173	2.341	0	30	AEAC	in-vitro
CCc1ccccc1[C@@H]1CCNC1	52205101	AMPBXSNCPUEKRM-LLVKDONJSA-N	175.275	2.326	0	30	AEAC	
COc1c(Cl)ncnc1C(C)C	134777200	MMWXHDLIFQPLKP-UHFFFAOYSA-N	186.642	2.262	0	30	AEAC	
C[C@H](O)[C@@H]1CC2CCC1CC2	3124457	XYLPDVMSRHJRAY-NFTFJBJSSA-N	154.253	2.194	0	30	AEAC	
CSc1n[nH]c2ccccc12	38530174	OAJNVDTUARTZKS-UHFFFAOYSA-N	164.233	2.285	0	30	AEAC	
COc1ccc(Cl)cc1NN=O	200276786	ZQMDDCQHBFNABH-UHFFFAOYSA-N	186.598	2.442	0	30	AEAC	
CCC(/C=C/C(=O)O)CC	5819045	JUAHIVUUUQRPLE-AATRIKPKSA-N	142.198	2.063	0	30	AEAC	
c1cc2c3ncc(cc3c1)C2	100186674	ZZNXEOSENBTAPI-UHFFFAOYSA-N	141.173	2.139	0	30	AEAC	
C[C@H](N)CC[C@H]1CNc2ccccc21	584883175	GHNGGOZBDOJQCL-UWVGGRQHSA-N	190.290	2.323	0	30	AEAC	
CCNc1ccc2ccc(=O)oc2c1	5139777	LQDAIRJFZNQMNK-UHFFFAOYSA-N	189.214	2.225	0	30	AEAC	
CNC[C@H]1CCc2ccccc2C1	83823978	LZMZZCXMHGVFHV-JTQLQIEISA-N	175.275	2.011	0	30	AEAC	
BrC1=CCC1	139236008	UEGVPEVUDLXNEV-UHFFFAOYSA-N	132.988	2.059	0	30	AEAC	
Cc1nc(F)ccc1C(F)F	238539189	PRKAECAMPXXGTC-UHFFFAOYSA-N	161.126	2.467	0	30	AEAC	
CN(C)C(=S)Nc1ccccc1F	98464	SQKIDAOEWFOZGB-UHFFFAOYSA-N	198.266	2.084	0	30	AEAC	
CC1=CC[C@H](C)[C@@H](C2OCCO2)C1	38637277	HEEXZQAYTWROCH-UWVGGRQHSA-N	182.263	2.352	0	30	AEAC	
C[C@H](N)CCC(C)(C)C	44461523	DRVYQZPUPGQDQY-ZETCQYMHSA-N	129.247	2.160	0	30	AEAC	in-vitro
Cc1cc2cc[nH]c2c(C)n1	44713290	UULOKIALAXIBND-UHFFFAOYSA-N	146.193	2.180	0	30	AEAC	in-vitro
BrC=C1CC1	196693392	LDQBRMXHCQFKQA-UHFFFAOYSA-N	132.988	2.059	0	30	AEAC	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2C1	238112790	FOPVHPXCOOUMKS-BDAKNGLRSA-N	197.278	2.263	0	30	AEAC	
CC1(CCO)CCCCC1	1646685	GAKMZGKJBROLQA-UHFFFAOYSA-N	142.242	2.339	0	30	AEAC	
C[C@H]1CC=C[C@]12CCCC2=O	39111474	YSFCVZXVVAKZMN-WPRPVWTQSA-N	150.221	2.322	0	30	AEAC	
B1[C@H]2CCC[C@@H]1CCC2	2265336321	FEJUGLKDZJDVFY-OCAPTIKFSA-N	122.020	2.368	0	30	AEAC	
Cc1ccc(N)cc1N1CCCC1	8701555	SUFHFYIZWSAJQL-UHFFFAOYSA-N	176.263	2.177	0	30	AEAC	
CC(C)(C(=O)O)C(F)=C(F)F	17495282	KAWXEHDKULHUAA-UHFFFAOYSA-N	168.114	2.175	0	30	AEAC	
Cc1ncsc1Cl	34275810	UASIDVJACYZUNC-UHFFFAOYSA-N	133.603	2.105	0	30	AEAC	
CCO[C@@H](C)OCCC(C)C	34593642	RGNYZOOSNYMRQE-SECBINFHSA-N	160.257	2.432	0	30	AEAC	
CC1(C)C[C@H](CN)c2ccccc2O1	39613575	BTWFXNJRCRIXES-SECBINFHSA-N	191.274	2.290	0	30	AEAC	
C=C=C(C)CC	79630127	INFFCVIZNSUFGK-UHFFFAOYSA-N	82.146	2.128	0	30	AEAC	
Cc1[nH]nc(-c2ccccn2)c1Cl	140455935	YLPAMSMXYSFZTH-UHFFFAOYSA-N	193.637	2.434	0	30	AEAC	in-vitro
C[C@H]1CN(C)c2ccccc21	39079762	MNNJPINCYKGTNO-QMMMGPOBSA-N	147.221	2.240	0	30	AEAC	
CC(=S)N1CCCC[C@@H]1C	39124557	WDOBKRXGMUSZHT-ZETCQYMHSA-N	157.282	2.208	0	30	AEAC	
Cc1ccc(N)c(F)c1Cl	150158159	XUOWJMJJRUUWOK-UHFFFAOYSA-N	159.591	2.370	0	30	AEAC	
CCC(CC)[C@@H](C)C(=O)O	82409198	APZRHSSXERCEFU-ZCFIWIBFSA-N	144.214	2.143	0	30	AEAC	in-vitro
CC1(C)[C@@H](O)C[C@H]1Oc1ccccc1	85507830	KMKZSAWKMDFEQL-WDEREUQCSA-N	192.258	2.225	0	30	AEAC	
C/C=C/C1=N[C@@H](C(C)C)CO1	204989585	RXXYQPHPNZTQDF-WTSVBCDHSA-N	153.225	2.016	0	30	AEAC	
O=C(O)C[C@@]12CCCC[C@H]1C2(F)F	390822066	ZPDWLFIKKTUVNJ-SVRRBLITSA-N	190.189	2.287	0	30	AEAC	
Cc1nc2ccccc2cc1CN	32192476	RTFVBFFENOTPIT-UHFFFAOYSA-N	172.231	2.002	0	30	AEAC	
c1ccc(Cc2cc3[nH]ccn3n2)cc1	33898426	YJNHNWACQPQCAX-UHFFFAOYSA-N	197.241	2.253	0	30	AEAC	
O=Cc1ccc(Cl)cc1S	34519050	HKAIVGPZBMVJGF-UHFFFAOYSA-N	172.636	2.441	0	30	AEAC	
Cc1cc(N)c2c(F)cc(F)cc2n1	36075404	KYIQJMIJUUMSGW-UHFFFAOYSA-N	194.184	2.404	0	30	AEAC	
CCOC(=N)[C@@H](O)c1ccccc1C	39134976	KAZHXADIJIPYRT-JTQLQIEISA-N	193.246	2.042	0	30	AEAC	
FC(F)c1nnc(Cl)s1	71050536	HRODDSHVEGLFMZ-UHFFFAOYSA-N	170.571	2.129	0	30	AEAC	in-vitro
OC[C@H]1CCC2(CCCCCC2)O1	307412350	QXGHTNYTOWASOC-SNVBAGLBSA-N	184.279	2.251	0	30	AEAC	
C1CCC(C[C@H]2CCNC2)C1	70627797	UTZSVDHDAZAMJZ-SNVBAGLBSA-N	153.269	2.176	0	30	AEAC	in-vitro
CC(C)OC[C@@H](O)c1cccc(F)c1	86519344	FDTWLPHMGCNIJH-LLVKDONJSA-N	198.237	2.284	0	30	AEAC	in-vitro
O=C1CCCc2cc(Cl)cnc21	95642445	NSCNHFNLONVWPF-UHFFFAOYSA-N	181.622	2.254	0	30	AEAC	
C1CCN([C@@H]2[C@H]3CCC[C@H]32)CC1	100232601	NOIDERZNWLQCRK-URLYPYJESA-N	165.280	2.271	0	30	AEAC	
CC[C@]1(C)N=N[C@](C)(CC)[C@H]1O	100664415	HAMHJPQBXIKCTK-PSVAKVPMSA-N	170.256	2.151	0	30	AEAC	
CCC/C=C/CCC[C@](C)(N)C(=O)O	199834697	CYLFNEXDLUCGPA-QRGHLMKCSA-N	199.294	2.315	0	30	AEAC	
CC(=O)c1cccc(-c2cn[nH]c2)c1	405270725	OLNWKZUPQMUDFF-UHFFFAOYSA-N	186.214	2.279	0	30	AEAC	
C[C@@H](N)CC[C@@H]1CNc2ccccc21	584883174	GHNGGOZBDOJQCL-NXEZZACHSA-N	190.290	2.323	0	30	AEAC	
N[C@@H]1CC2(CC2)Oc2ccccc21	2265384579	WJXQZLZPBRTPHT-SECBINFHSA-N	175.231	2.002	0	30	AEAC	
CC[C@H](C)c1cc[nH]c1C=O	39062125	PCGGFDBIUABDAZ-ZETCQYMHSA-N	151.209	2.341	0	30	AEAC	
CCOc1cccc(CC[C@H](C)N)c1	62153545	ZZDNYVWZFFPPIU-JTQLQIEISA-N	193.290	2.365	0	30	AEAC	
c1coc(-c2nccs2)c1	141689	ZVIGBJZXNPTZSQ-UHFFFAOYSA-N	151.190	2.403	0	30	AEAC	
CC(=O)C=CCc1ccccc1	13551416	FBDLPZQWOVGYJU-UHFFFAOYSA-N	160.216	2.374	0	30	AEAC	
Fc1nccc2ccccc12	24631441	YYMRKWBKEKCKHM-UHFFFAOYSA-N	147.152	2.374	0	30	AEAC	
CC(C)[C@@H]1CCC[C@H]1C(=O)O	34412224	QIXQEMOUUOKOLL-JGVFFNPUSA-N	156.225	2.143	0	30	AEAC	
O=C(O)[C@H]1CC[C@@H](n2cccc2)CC1	757119232	HYPDLRNSCDDDIH-AOOOYVTPSA-N	193.246	2.304	0	30	AEAC	
C[C@@H](N)c1nc2c(s1)CCCCC2	3708713	YDMCERABGNXVGB-SSDOTTSWSA-N	196.319	2.432	0	30	AEAC	
Cc1ccc([C@@H]2NC[C@@H]2C)cc1	85527228	PQUUZKNZDXMPIY-GXSJLCMTSA-N	161.248	2.275	0	30	AEAC	
CC(C)c1ncc(Cl)cn1	95642187	DPVOWMBARIWBDB-UHFFFAOYSA-N	156.616	2.253	0	30	AEAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CO	111852097	GICBKEFIACFATK-XHNCKOQMSA-N	154.253	2.051	0	30	AEAC	
CCCC(=O)c1cccc(N)c1	5138817	JQHVNKSERJZHCO-UHFFFAOYSA-N	163.220	2.252	0	30	AEAC	
Cc1ccc2c(c1)CCN[C@H]2C	11597417	YTEAMSMKABMLJD-VIFPVBQESA-N	161.248	2.202	0	30	AEAC	
CC[C@@H]1CCC[C@@]2(CNC(=O)O2)C1	39094496	FJEXNHMZWVMHDK-SCZZXKLOSA-N	183.251	2.065	0	30	AEAC	
CC(=O)N1CCC[C@H]1c1ccccc1	39126295	AVHWYRCZWXRXHS-LBPRGKRZSA-N	189.258	2.370	0	30	AEAC	
CCO[P@]1(=O)OCc2ccccc21	39342112	BSKCRPRZPDCVKZ-ZDUSSCGKSA-N	198.158	2.072	0	30	AEAC	
CCc1cc(C#N)c(C#N)cc1C	136667800	PBAOVFLAQPGKCP-UHFFFAOYSA-N	170.215	2.301	0	30	AEAC	
Cc1cc(F)cc(S)c1N	39088717	CJVMGHHMHBIMHI-UHFFFAOYSA-N	157.213	2.005	0	30	AEAC	
O=C(CC1CCC1)c1cccnc1	83840044	GTUOGCSKGCVOTB-UHFFFAOYSA-N	175.231	2.455	0	30	AEAC	
[C-]#[N+]c1ccc(N(C)C)cc1	95686584	RMMGUXKAFURCJX-UHFFFAOYSA-N	146.193	2.303	0	30	AEAC	
C[S@](=O)CCCCc1ccccc1	205287365	AGPSHAYHGALENJ-ZDUSSCGKSA-N	196.315	2.388	0	30	AEAC	
COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	267330304	VFUFLBSJNLHZJW-DAWVFNFOSA-N	194.274	2.232	0	30	AEAC	
CC1(C)[C@H]2CC[C@@]13CCN[C@H]3C2	306221765	URTCDLUSLYIOHE-QXEWZRGKSA-N	165.280	2.175	0	30	AEAC	
CC[C@@H](C)C/C(C)=C/C(=O)O	307696454	DMKIZABDTFKNEL-UQBZRGDZSA-N	156.225	2.454	0	30	AEAC	
Cc1nccc(C(C)(C)C)n1	39052980	GFHOPICCJIELSI-UHFFFAOYSA-N	150.225	2.083	0	30	AEAC	
Cc1cc(-c2ncco2)ccc1N	42413545	YQABOESCWYYATB-UHFFFAOYSA-N	174.203	2.232	0	30	AEAC	in-vitro
C[C@@H]1C[C@@H](c2ccsc2)CN1	70586652	LOHWQGFZYGZIOQ-VXNVDRBHSA-N	167.277	2.214	0	30	AEAC	in-vitro
C=C(C(=O)OC)c1cccc(F)c1	114177284	ISXDQAHDYDIMMR-UHFFFAOYSA-N	180.178	2.012	0	30	AEAC	
C[C@@H]1CCC(C)(C)CC1=O	114921223	OITMBHSFQBJCFN-SSDOTTSWSA-N	140.226	2.402	0	30	AEAC	
C[C@H]1CCc2cc(N)ccc2C1	212120126	MXJIZXNZOJZPMH-QMMMGPOBSA-N	161.248	2.394	0	30	AEAC	
CCOC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C2	256081178	BQWABSSMSUOVEE-KKZNHRDASA-N	182.263	2.376	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1O	256443155	RJNIZQGVDMOFKQ-AFTWZWCASA-N	180.291	2.440	0	30	AEAC	
O=C(O)CC[C@H]1CC1(Cl)Cl	334163750	AQFCAHAVXIEJEV-BYPYZUCNSA-N	183.034	2.045	0	30	AEAC	
O=COC1CCCCCCC1	5133727	LTFZBGBFPXQEAL-UHFFFAOYSA-N	156.225	2.272	0	30	AEAC	
CC1(C)[C@@H]2CC[C@@H](CCO)[C@H]1C2	8579447	RCRVMCSPZAMFKV-IVZWLZJFSA-N	168.280	2.441	0	30	AEAC	
CC(C)[C@@H]1CCC(=O)C1	39248349	PYAUPTMCTBUIGA-SSDOTTSWSA-N	126.199	2.012	0	30	AEAC	in-vitro
c1ccc2nc3c(cc2c1)O3	142709526	OOERMIUBGQEKAF-UHFFFAOYSA-N	143.145	2.341	0	30	AEAC	
C[C@@H](O)c1ccc(S)cc1	34286682	OEFNBHQZFVQRJR-ZCFIWIBFSA-N	154.234	2.029	0	30	AEAC	in-vitro
CN1CCCNc2cc(F)ccc21	68577317	QRCVKJZKISLVFS-UHFFFAOYSA-N	180.226	2.078	0	30	AEAC	in-vitro
O=C1CCO[C@@H](c2cccc(F)c2)C1	69850945	PGKAJYJDDKTOOG-LLVKDONJSA-N	194.205	2.246	0	30	AEAC	
Sc1cccc([C@H]2CCCN2)c1	72201523	ZMLUTSZKAPOYJO-SNVBAGLBSA-N	179.288	2.400	0	30	AEAC	
CC1=C[C@H](O)[C@H](C(C)C)CC1	2040466	HPOHAUWWDDPHRS-UWVGGRQHSA-N	154.253	2.360	0	30	AEAC	endogenous,in-man
CC(=O)N[C@@H]1CCC[C@@H]1C1CCCC1	39112519	VDIIDFITBLHLAO-VXGBXAGGSA-N	195.306	2.481	0	30	AEAC	
C[C@H]1CCC[C@H](CCN)C1	43559363	BFZWLRTYKGGBFP-DTWKUNHWSA-N	141.258	2.162	0	30	AEAC	in-vitro
Nc1cc(Cl)nc(C2CC2)c1	258510869	LHJVEOKJUHTUEV-UHFFFAOYSA-N	168.627	2.195	0	30	AEAC	
CC(=O)N1CC=Cc2ccccc21	5196830	VGEPKKUTRKZFEW-UHFFFAOYSA-N	173.215	2.066	0	30	AEAC	
CC[C@H](C)OC(=O)C=C(C)C	39953851	XIUGHTPAQPTLFH-QMMMGPOBSA-N	156.225	2.294	0	30	AEAC	
N[C@@H](Cc1cccnc1)C1CCCC1	53130659	FFGCIBXIFBMSTE-LBPRGKRZSA-N	190.290	2.142	0	30	AEAC	in-vitro
CC1(C)CN(c2cccc(N)c2)C1	86687476	POPJBQYLCMFBEG-UHFFFAOYSA-N	176.263	2.115	0	30	AEAC	
OC[C@@H]1CC=CC[C@H]1C(F)(F)F	149316043	KHVXWCIAQPSQDY-NKWVEPMBSA-N	180.169	2.123	0	30	AEAC	
CC(C)(C)C[C@@H]1C[C@H]1C(=O)O	18670082	TVNZVCOMDVZZLX-NKWVEPMBSA-N	156.225	2.143	0	30	AEAC	
CC1(C)CCC[C@@](C)(F)C1=O	39088752	XCCNEYHYEHDTMX-SECBINFHSA-N	158.216	2.494	0	30	AEAC	
CO[C@@H](c1ccccc1Cl)[C@@H](C)N	43053538	JDROQHVHGGPYFX-GMSGAONNSA-N	199.681	2.375	0	30	AEAC	in-vitro
CC[C@@H]1CC[C@H](C)CC1=O	149348842	RVJFCLIBKNVRSI-JGVFFNPUSA-N	140.226	2.402	0	30	AEAC	in-vitro
COc1ccc2c(c1C)[C@H](N)CCC2	238397942	IKIMOOQAYXYQRG-SNVBAGLBSA-N	191.274	2.340	0	30	AEAC	
O[C@@H]1c2ccccc2C2CC1C2	238722699	CWIIBLHOCKBXSQ-AYVLWNQUSA-N	160.216	2.227	0	30	AEAC	
CC1(C)[C@@H]2[C@H]1C1CCC2(CO)CC1	4321989	FBIPUCLJOLSPKR-OWNCLDLKSA-N	180.291	2.441	0	30	AEAC	
CC(C)[C@H]1OC(C)(C)OC[C@H]1C	39104608	JQPCHMSRKFPGBP-RKDXNWHRSA-N	172.268	2.430	0	30	AEAC	
COc1cc2[nH]cc(Cl)c2cn1	44713128	NHDZTXRCSDXJDV-UHFFFAOYSA-N	182.610	2.225	0	30	AEAC	
O[C@@H](C[C@H]1CCOC1)c1ccccc1	86357999	CWZRFQTVUOQGJV-PWSUYJOCSA-N	192.258	2.147	0	30	AEAC	in-vitro
C1CC[C@@H]2S[C@H]2CC1	142648957	JSFXOWVGCJQHLJ-BQBZGAKWSA-N	128.240	2.435	0	30	AEAC	
C[C@H](N)CC[C@@H]1CNc2ccccc21	584883176	GHNGGOZBDOJQCL-VHSXEESVSA-N	190.290	2.323	0	30	AEAC	
N[C@@H](C(F)F)C1CCC(F)(F)CC1	725607233	ZDYLYNFRMGDHKT-ZCFIWIBFSA-N	199.191	2.404	0	30	AEAC	
O=C(O)CCc1cccc2[nH]ccc12	35569696	GHTDGXAHLYAHBG-UHFFFAOYSA-N	189.214	2.185	0	30	AEAC	
COc1cc2c(cc1C)CCC[C@H]2N	95786754	OTOIWTNFTFZKRG-LLVKDONJSA-N	191.274	2.340	0	30	AEAC	
C[C@H](O)c1ccccc1[C@]1(C)CCO1	238443739	AWVXDCROVZPPAX-CABZTGNLSA-N	192.258	2.375	0	30	AEAC	
OCC1(c2ccccc2)CC(F)(F)C1	257865950	PMFWPUQPLMBQGG-UHFFFAOYSA-N	198.212	2.346	0	30	AEAC	
CC1(C)[C@H]2CC[C@@H](C(=O)O)[C@@H]1C2	4748101	FTWVTMKZNPJWOT-RNJXMRFFSA-N	168.236	2.143	0	30	AEAC	
C[C@@H]1CN(C)c2cc(F)ccc2N1	39114272	HWCAQPPMRLMQPW-SSDOTTSWSA-N	180.226	2.076	0	30	AEAC	
C[C@@]1(c2cccc(C(=O)O)c2)CCO1	756960401	KJWBPCYFDDBHQP-NSHDSACASA-N	192.214	2.020	0	30	AEAC	
COc1ccc(N=O)cc1	31484906	RIOSDPIZGIWNMS-UHFFFAOYSA-N	137.138	2.093	0	30	AEAC	
CCN(C(C)=O)c1ccc(C)cc1	34179715	WLECPEWQOMTQOI-UHFFFAOYSA-N	177.247	2.368	0	30	AEAC	
CC(=O)c1nccc(Cl)c1C	95763988	BSZUIMPKWCSTFI-UHFFFAOYSA-N	169.611	2.246	0	30	AEAC	in-vitro
CC[C@]1(NC)C[C@H]2CC[C@H]1C2	604971581	BKUXFGWLJDZSMK-GUBZILKMSA-N	153.269	2.175	0	30	AEAC	
c1ccc2c(c1)CC[C@@]21CCCNC1	23508948	FWRSLPMGIFSTDA-CYBMUJFWSA-N	187.286	2.254	0	30	AEAC	
OC[C@@H](c1ccccc1)C(F)(F)F	34247477	PDMIASFCGOSLLC-QMMMGPOBSA-N	190.164	2.325	0	30	AEAC	
CCOC1=NCC(C)(C)C(C)=C1	39089620	BLBWSZBUDCBSBQ-UHFFFAOYSA-N	167.252	2.408	0	30	AEAC	
CCN[C@H](C)c1cc(Cl)ccn1	202891413	VIQHMMCGBCOZNS-SSDOTTSWSA-N	184.670	2.406	0	30	AEAC	
C[C@H]1CCC[C@H]2CCCCN12	5376157	NVAZQVKYKZTHQP-VHSXEESVSA-N	153.269	2.413	0	30	AEAC	in-vitro
CC(F)(F)C(C)(C)CC(=O)O	17414306	HTPZWHAWGVLSCG-UHFFFAOYSA-N	166.167	2.143	0	30	AEAC	
O[C@@H]1CCO[C@H](c2cccc(F)c2)C1	69850705	BKMVLMSXDBRSIB-MNOVXSKESA-N	196.221	2.038	0	30	AEAC	
Clc1ccc2c(Cl)n[nH]c2n1	84229866	NCDZEFDEWHLHQC-UHFFFAOYSA-N	188.017	2.265	0	30	AEAC	in-vitro
C[C@@H]1C[C@@H](C)c2nccnc21	142370330	WVYDNDBDLYZJKJ-RNFRBKRXSA-N	148.209	2.087	0	30	AEAC	
c1ccc2nc3c(cc2c1)NCCN3	39115084	KHXVULBTQYHKIV-UHFFFAOYSA-N	185.230	2.072	0	30	AEAC	
O=C1C[C@H]2c3ccccc3CC[C@@H]12	39286849	BYKZLZZQKCGXSW-MNOVXSKESA-N	172.227	2.305	0	30	AEAC	
CC(C)N[C@@H]1CCC[C@@H]1C	70826777	ODAOCOYYEIRELX-DTWKUNHWSA-N	141.258	2.173	0	30	AEAC	
NCCc1ccc(C(F)(F)F)s1	82895389	PRYRJWHPSRLJDH-UHFFFAOYSA-N	195.209	2.268	0	30	AEAC	in-vitro
Fc1c[nH]c2ccnc(Cl)c12	96320864	JGZWLBNOSFQMNO-UHFFFAOYSA-N	170.574	2.355	0	30	AEAC	in-vitro
FC(F)(F)CC[C@@H]1CCCCN1	107459755	DZVCWLYSYPZGEX-ZETCQYMHSA-N	181.201	2.471	0	30	AEAC	
CC(C)C1(C(C)C)CCNC1	1654098	YMTSLTXHANQIJY-UHFFFAOYSA-N	155.285	2.278	0	30	AEAC	
CCCC[C@@H]1C[C@@](C)(O)C[C@H](C)O1	38636215	GLZDYSFULFXMRT-AXFHLTTASA-N	186.295	2.495	0	30	AEAC	
Fc1ccc2c(c1)CC[C@]21CCNC1	95742310	VQBKERXGUPDKFL-GFCCVEGCSA-N	191.249	2.003	0	30	AEAC	
C[C@H](O)[C@H]1CC[C@H](C)CC1	263589428	KAUADGCMTGZSPE-CIUDSAMLSA-N	142.242	2.194	0	30	AEAC	
CCC1OC(CC)OC(CC)O1	1646630	GYBGKXFOKOSPLS-UHFFFAOYSA-N	174.240	2.258	0	30	AEAC	endogenous,in-man
COC(=O)c1nc(C(C)(C)C)oc1C	147098829	KBROJNYEJFGQKA-UHFFFAOYSA-N	197.234	2.067	0	30	AEAC	
COc1c(CO)ccc2sccc12	213790163	YMTKEVVODVCNNM-UHFFFAOYSA-N	194.255	2.402	0	30	AEAC	
C[C@H](O)c1ccccc1[C@@]1(C)CCO1	238443707	AWVXDCROVZPPAX-JOYOIKCWSA-N	192.258	2.375	0	30	AEAC	
CN1CC=C(Cc2ccccc2)CC1	5966259	ARYZGNSJMRABMB-UHFFFAOYSA-N	187.286	2.491	0	30	AEAC	
CCO[P@@]1(=O)OCc2ccccc21	39342113	BSKCRPRZPDCVKZ-CYBMUJFWSA-N	198.158	2.072	0	30	AEAC	
Fc1c(Cl)ccn2ccnc12	89202643	PXOXGHYMGLTXCQ-UHFFFAOYSA-N	170.574	2.127	0	30	AEAC	
OCc1cccc(-c2nccs2)c1	12370214	VDFDKGHCZKGOLZ-UHFFFAOYSA-N	191.255	2.302	0	30	AEAC	in-vitro
C[C@@H]1N[C@H](C)Cc2ccccc21	28248125	OASVVFGGGPJVPM-BDAKNGLRSA-N	161.248	2.282	0	30	AEAC	
Cn1c(N)nc2c3ccccc3ccc21	5116703	UDFXLWPBGSMBRA-UHFFFAOYSA-N	197.241	2.309	0	30	AEAC	
Cc1ccc([C@H]2C[C@H](O)CCO2)cc1	69850647	GYILWGJBECAIGJ-VXGBXAGGSA-N	192.258	2.207	0	30	AEAC	in-vitro
NC[C@H]1CCCCCC1(F)F	213845211	BISKPJUDIGNLED-SSDOTTSWSA-N	163.211	2.161	0	30	AEAC	
CC[C@@H](C)[C@H]1CCCC1=O	32228577	WVPBKXPDHMXIKD-HTQZYQBOSA-N	140.226	2.402	0	30	AEAC	
FC(F)(F)[C@@H]1NC2CCC1CC2	2265385366	OFQZFXXHGISLOO-KPGICGJXSA-N	179.185	2.079	0	30	AEAC	
C=C/C=C/C=C/C	2528273	USKZHEQYENVSMH-YDFGWWAZSA-N	94.157	2.305	0	30	AEAC	
NCCC[C@@H]1C[C@H]2CC[C@H]1C2	251531749	XOTZSNXSBSAQAL-BBBLOLIVSA-N	153.269	2.162	0	30	AEAC	
CCc1cccc(OC(C)=O)c1	1866908	KAGKFSYVRVNAND-UHFFFAOYSA-N	164.204	2.174	0	30	AEAC	
Fc1ccccc1N1CCCC1	34540944	VPAGOQYPOVMZAI-UHFFFAOYSA-N	165.211	2.426	0	30	AEAC	
O=C1CCC[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]12	100491344	YINCMLNASBORJF-CKEKPRIKSA-N	162.232	2.178	0	30	AEAC	
COc1ccc2c(c1C)[C@@H](N)CCC2	238398237	IKIMOOQAYXYQRG-JTQLQIEISA-N	191.274	2.340	0	30	AEAC	
Cc1ccc(N2CCC=N2)cc1	21995250	ORDKRLFWJUCKCT-UHFFFAOYSA-N	160.220	2.191	0	30	AEAC	
OCCC[C@H]1C=CCCC1	196243676	SULXKJHFQFLJOY-VIFPVBQESA-N	140.226	2.115	0	30	AEAC	
FC(F)(F)[C@@]12CCCC[C@@H]1CNC2	306391579	DYQBTGGEHVCBPH-HTQZYQBOSA-N	193.212	2.329	0	30	AEAC	
Oc1cccc2c1SCCC2	6093829	RGGVNXXEMZOMQS-UHFFFAOYSA-N	166.245	2.431	0	30	AEAC	
C[C@@H]1C[C@@]1(N)c1ccc(F)cc1	11885786	FWDIYHKFXYHPJH-XCBNKYQSSA-N	165.211	2.020	0	30	AEAC	
COc1cc2c(c(OC)c1)CCCN2	22162860	AJDOKGRDXNRWBH-UHFFFAOYSA-N	193.246	2.062	0	30	AEAC	
c1ccc(Nc2ncc[nH]2)cc1	34160005	YCAXQAUEKMQYQH-UHFFFAOYSA-N	159.192	2.153	0	30	AEAC	in-vitro
CSc1nnc(C(C)(C)C)o1	41369431	ZAXTZRMGZYQFIY-UHFFFAOYSA-N	172.253	2.089	0	30	AEAC	
CCc1ccc(CO)c(C)c1	203727697	QGWBKYRTHHWFGD-UHFFFAOYSA-N	150.221	2.050	0	30	AEAC	
CC(C)[C@@]12CC[C@@H](C)[C@]1(O)C2	256168999	IKXCCPWTSIENLL-KXUCPTDWSA-N	154.253	2.194	0	30	AEAC	
CCCCC1=NCCN=C1C	5510563	PATGXOSMIGXGKT-UHFFFAOYSA-N	152.241	2.092	0	30	AEAC	
CC(=S)N(C)Cc1ccccc1	39124689	NEGNWEGXCVWINZ-UHFFFAOYSA-N	179.288	2.466	0	30	AEAC	
O[C@@H](c1cc(F)ccc1F)C(F)F	83141723	NPHXSSRICKLZKJ-ZETCQYMHSA-N	194.127	2.263	0	30	AEAC	
CCCCC[C@H]1CC(=O)[C@H](C)O1	135881404	XLPAUDSMYFHMHV-IUCAKERBSA-N	170.252	2.313	0	30	AEAC	
CC(C)(C)OC(=O)NCc1cc[nH]c1	231726192	SWOZAAWMLQQZOL-UHFFFAOYSA-N	196.250	2.039	0	30	AEAC	
CC1=C(c2ccccc2)CNCC1	306367707	BZXCGSVNWYLELO-UHFFFAOYSA-N	173.259	2.453	0	30	AEAC	
C=C=COc1ccccc1C=O	39060561	RZFBZEYPZSGMKN-UHFFFAOYSA-N	160.172	2.177	0	30	AEAC	
COC1=CCCCCC1	75835023	UJAXECDGHCUIDF-UHFFFAOYSA-N	126.199	2.481	0	30	AEAC	
CCn1c(C)ccc(O)c1=S	5956917	BJEVGGTVTRCGSV-UHFFFAOYSA-N	169.249	2.252	0	30	AEAC	
COc1ccc2c(c1)CCN=C2C	34171525	YRRBATAVUCSTRH-UHFFFAOYSA-N	175.231	2.060	0	30	AEAC	
CC1(C)CCc2nc(CN)sc2C1	79655089	DUOZXXLFTUAWAL-UHFFFAOYSA-N	196.319	2.117	0	30	AEAC	
CCOC(=O)[C@H](CC)C(F)(F)F	38672027	PZBFWLHXZOLQTQ-YFKPBYRVSA-N	184.157	2.138	0	30	AEAC	
CCNc1ncc(Cl)s1	85351949	UEHDFMXFCDZQKO-UHFFFAOYSA-N	162.645	2.228	0	30	AEAC	
CC[C@H]1COc2cscc2O1	113789311	USEHYZSWYYJCHO-LURJTMIESA-N	170.233	2.298	0	30	AEAC	
COC(=O)C1[C@H]2CCC=CCC[C@H]12	17837614	FAFSGOKBSYIHAD-IUCAKERBSA-N	180.247	2.152	0	30	AEAC	
C[C@@H]1CCCC[C@@H]1N1CCC(=O)CC1	19519189	NFECKELWIGFNAJ-PWSUYJOCSA-N	195.306	2.230	0	30	AEAC	
C[C@H]1C[C@H](C)c2nccnc21	142370727	WVYDNDBDLYZJKJ-BQBZGAKWSA-N	148.209	2.087	0	30	AEAC	
CC(C)C1=C[C@H](O)[C@H](C)CC1	5735586	WEJSIMPWEOUMJB-SCZZXKLOSA-N	154.253	2.360	0	30	AEAC	
Cc1cc(C)c2[nH]ccc2n1	45787059	HDVAPNIXFAQFHW-UHFFFAOYSA-N	146.193	2.180	0	30	AEAC	
CC1(C)CCCC[C@H]1CN	78724911	YMFOFTIBSUHGNX-QMMMGPOBSA-N	141.258	2.162	0	30	AEAC	
O=C(O)[C@H]1CCCCCC1(F)F	95829142	RCMLHHJECLLXHA-ZCFIWIBFSA-N	178.178	2.287	0	30	AEAC	
Cc1c(C)c(O)c(C)c(C)c1N	98095497	DWBNIXZFTOIVND-UHFFFAOYSA-N	165.236	2.208	0	30	AEAC	in-vitro
Cc1oc2ccccc2c1CCO	128801152	TWMBISOKARFCAJ-UHFFFAOYSA-N	176.215	2.276	0	30	AEAC	
O=C(O)c1ccc(F)c(C(F)F)c1	213442650	XNQVOHDSKCXHCT-UHFFFAOYSA-N	190.120	2.462	0	30	AEAC	
COc1ccccc1OC(C)C	1841170	HZXKDBNTDXFOIG-UHFFFAOYSA-N	166.220	2.482	0	30	AEAC	
Cc1nc(CC(C)C)oc1C	32135821	SNRVAFQIIFPYDR-UHFFFAOYSA-N	153.225	2.490	0	30	AEAC	endogenous,in-man
C[C@@]1(C(=O)O)C[C@H]1c1ccccc1	49805301	UXLNWWCUHTZUTE-GXSJLCMTSA-N	176.215	2.265	0	30	AEAC	
CC(C)(C)c1ccc([C@H](O)CO)cc1	71506777	NNPXCFIPWDBGNX-LLVKDONJSA-N	194.274	2.010	0	30	AEAC	
CO[C@@]1(CN)CCCC(C)(C)CC1	85099918	RRHJFGQBNDUYEU-NSHDSACASA-N	185.311	2.321	0	30	AEAC	
C/C=C\CC1=C(C)C[C@H]2OC(=O)[C@H]12	199559720	ZYOIERVDBAKXBR-HWKXXFMVSA-N	178.231	2.214	0	30	AEAC	
O=C(O)[C@@H]1[C@H]2CC[C@@]1(c1ccco1)C2	757122873	LYWKPQUHILRBEF-ARENWVFISA-N	192.214	2.032	0	30	AEAC	
CC(=O)N[C@H]1CCC[C@@H]1C1CCCC1	39112520	VDIIDFITBLHLAO-NEPJUHHUSA-N	195.306	2.481	0	30	AEAC	
CONC[C@H]1CCCc2ccccc21	78642922	KCMZSRFLZZEHBE-LLVKDONJSA-N	191.274	2.258	0	30	AEAC	
CCCNOCc1ccccc1	79107239	SWXHOAXBDOLRHQ-UHFFFAOYSA-N	165.236	2.118	0	30	AEAC	
C[C@@H](C(=O)O)c1noc2ccccc12	82889010	JFCOWVDEBCKXKZ-ZCFIWIBFSA-N	191.186	2.016	0	30	AEAC	
C1CCCSOCC1	115163791	SMYLNBXMZBBQLG-UHFFFAOYSA-N	132.228	2.225	0	30	AEAC	
CCCCc1ccc(O)cn1	39059230	BYDTWQDAIKVELX-UHFFFAOYSA-N	151.209	2.130	0	30	AEAC	
C[C@H](O)c1ccc(F)c(F)c1F	61838148	ILJQOYFGFVFJSO-BYPYZUCNSA-N	176.137	2.157	0	30	AEAC	
NCc1cc(-c2ccccc2)ns1	75396412	KCTFFVBSAKUXLG-UHFFFAOYSA-N	190.271	2.269	0	30	AEAC	
O=C1CCCn2c1nc1ccccc12	83276622	QFEDLCHJIFGTDI-UHFFFAOYSA-N	186.214	2.013	0	30	AEAC	
FC1(F)c2ccccc21	96334450	QQESEAYTNOTARV-UHFFFAOYSA-N	126.105	2.140	0	30	AEAC	
c1ccc([C@@H]2C[C@H]3C[C@H]2CN3)cc1	306480067	MUROLIFHOWBXIX-TUAOUCFPSA-N	173.259	2.152	0	30	AEAC	
COc1ccc([C@@H]2OC[C@H](C)O2)cc1	1621135	DTACWEXJFYOAKS-GZMMTYOYSA-N	194.230	2.129	0	30	AEAC	
NCc1ccccc1OC1CCC1	50519000	JUHKDIJPAIQKKO-UHFFFAOYSA-N	177.247	2.077	0	30	AEAC	
Clc1ncc([C@@H]2CCOC2)s1	258594095	RWDWUFCIPUVBOJ-RXMQYKEDSA-N	189.667	2.300	0	30	AEAC	
CC(C)CC(=O)OC(C)(C)C	14590591	ZKAODOPIAGAVNQ-UHFFFAOYSA-N	158.241	2.374	0	30	AEAC	
C[C@H](O)c1nccc2ccccc12	34479366	KVPWEPKQZVFAMW-QMMMGPOBSA-N	173.215	2.288	0	30	AEAC	
C[C@@H]1CCCC[C@@H]1CCN	40541323	BXKLFCREVJPUJY-RKDXNWHRSA-N	141.258	2.162	0	30	AEAC	in-vitro
CC(C)c1noc(N)c1Cl	87418694	CUGYLPMOJJDFSI-UHFFFAOYSA-N	160.604	2.034	0	30	AEAC	
CCSC1CCC(C(=O)O)CC1	108246715	FQQYRTYZYYKJNU-UHFFFAOYSA-N	188.292	2.383	0	30	AEAC	
CCc1cc(F)c(N)cc1C	144183552	CPQCEHRXQUCNBB-UHFFFAOYSA-N	153.200	2.279	0	30	AEAC	
C[C@H]1CC[C@H](N)Cc2ccccc21	757069739	RSPMSUKGMDPSPN-ONGXEEELSA-N	175.275	2.454	0	30	AEAC	
Cc1ccc(C(C)C)cc1NN	3676570	IVMDTTWIZDILGR-UHFFFAOYSA-N	164.252	2.404	0	30	AEAC	
O=C1CCC[C@H]1CCCF	88025980	BKSKABCGVCWLHM-ZETCQYMHSA-N	144.189	2.105	0	30	AEAC	in-vitro
CSc1cc(C(C)=O)ccc1O	33605399	YEKMPDIPAODYPH-UHFFFAOYSA-N	182.244	2.317	0	30	AEAC	
O[C@H](c1cccc(F)c1F)C(F)F	87686995	JAZBMGZYNMOVSG-SSDOTTSWSA-N	194.127	2.263	0	30	AEAC	
CC(C)(C)c1cccc(N)c1N	95930808	BBXDHQVTOYIHJA-UHFFFAOYSA-N	164.252	2.149	0	30	AEAC	in-vitro
CC(C)OP(N)OC(C)C	115150678	BIVIXXXEPPIGSS-UHFFFAOYSA-N	165.173	2.022	0	30	AEAC	
Nc1ccc2[nH]c3c(N)cccc3c2c1	138331024	MYUJFYRQEXBMJJ-UHFFFAOYSA-N	197.241	2.486	0	30	AEAC	
O=C(O)c1csc(C(F)F)c1	143223610	SQDKAELWZVQHFZ-UHFFFAOYSA-N	178.159	2.384	0	30	AEAC	
C[C@H]1CCC[C@@H](C(=O)O)CC1	83427655	VKNFSIXDHXKDCY-JGVFFNPUSA-N	156.225	2.287	0	30	AEAC	
O=C(O)[C@H](F)CC1CCCCC1	83823128	GBRVBBDXMLRPCC-MRVPVSSYSA-N	174.215	2.380	0	30	AEAC	in-vitro
C[C@@H]1CO[C@H]2Nc3ccccc3[C@H]12	136666339	UQEJAEMWWSXJSZ-PPKCKEKNSA-N	175.231	2.188	0	30	AEAC	
Nc1ccc(C2CCOCC2)cc1F	217943793	VSHUHVXZTRHONK-UHFFFAOYSA-N	195.237	2.302	0	30	AEAC	
CC(C)C[C@@H](O)c1ccc(O)cc1	5760048	JTWGVWIVAIFTQG-LLVKDONJSA-N	180.247	2.472	0	30	AEAC	
CC[C@@H](C)c1cc(N)ccc1O	59914575	JUSBZKRCCQLICT-SSDOTTSWSA-N	165.236	2.488	0	30	AEAC	
CC12CCCC(C(N)=O)(CCC1)C2	136299	BVJUCQHGLBDEHY-UHFFFAOYSA-N	181.279	2.222	0	30	AEAC	
COc1ccc(C(C)(C)N)cc1F	36156426	SBOGMHMDLJRRPR-UHFFFAOYSA-N	183.226	2.028	0	30	AEAC	
Clc1cc2c(s1)CCNCC2	38258569	ZHIUIUIKCXHLKW-UHFFFAOYSA-N	187.695	2.090	0	30	AEAC	
O=C(O)C[C@H]1CC2CCC1CC2	59877337	PVGAPNFZAWNHIE-AMDVSUOASA-N	168.236	2.287	0	30	AEAC	
Cn1cc(N)c(C2CCCCC2)n1	84446018	KPXDRIDVPCZCGF-UHFFFAOYSA-N	179.267	2.050	0	30	AEAC	
CSc1ccc([S@](C)=O)cc1	206850534	MPSHFDFKCWGRAP-NSHDSACASA-N	186.301	2.146	0	30	AEAC	
Cl/C=C(\Cl)C[n+]1ccccc1	2004446	ACZWHGNHQPASMG-VURMDHGXSA-N	189.065	2.293	0	30	AEAC	
CCCC[C@@]1(C)CCC(=O)O1	5831404	ACJKPCSUVDMEPW-VIFPVBQESA-N	156.225	2.272	0	30	AEAC	
CCCCCN(C)C(=O)CCC	39139342	BIEPJOYPUBXGDZ-UHFFFAOYSA-N	171.284	2.435	0	30	AEAC	
O[C@H](c1cccc(F)c1)C(F)F	83137692	JITQZNNRSBAUCR-SSDOTTSWSA-N	176.137	2.124	0	30	AEAC	
Cc1ccc2c(c1)[C@@H](O)[C@@H](C)C2	86721439	ODZAJPZIKWGMCJ-KWQFWETISA-N	162.232	2.221	0	30	AEAC	
CC(C)=CN1CCN(C=C(C)C)CC1	100071807	YNGSZDZAESJMEY-UHFFFAOYSA-N	194.322	2.451	0	30	AEAC	
COC(=O)c1cccc(C)c1S	123882506	OAVIHBJAWLQJCR-UHFFFAOYSA-N	182.244	2.070	0	30	AEAC	
CCc1c(O)c2ccccc2oc1=O	133698	NDAZXVKUAOEGNN-UHFFFAOYSA-N	190.198	2.061	0	30	AEAC	
CCCN(C)C(=O)c1ccc(F)cc1	37735346	AMSQIHIYMKBPSM-UHFFFAOYSA-N	195.237	2.308	0	30	AEAC	
Cc1cc(C)c2ccc(N)nc2c1	70055164	VJVWPHVWZALSKK-UHFFFAOYSA-N	172.231	2.434	0	30	AEAC	in-vitro
Cn1ccc2cccc(S)c21	143728323	PUAXFZQURPCASQ-UHFFFAOYSA-N	163.245	2.467	0	30	AEAC	
CC(C)C[C@H]1OC[C@@H](C)CO1	299803375	MBEPJPZPFKXSPV-DTORHVGOSA-N	158.241	2.042	0	30	AEAC	
C[C@]1(c2cccc(C(=O)O)c2)CCO1	756960400	KJWBPCYFDDBHQP-LLVKDONJSA-N	192.214	2.020	0	30	AEAC	
CCNC(=O)[C@H](CC)[C@@H](C)CC	33637816	GXTTUHOVBQMJLW-DTWKUNHWSA-N	171.284	2.195	0	30	AEAC	
Cc1nc(N)sc1C(C)C	38540992	LRKDQFQWYDHSCY-UHFFFAOYSA-N	156.254	2.157	0	30	AEAC	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]21	44857500	PTEZWVYFPGDCKB-SFYZADRCSA-N	183.251	2.016	0	30	AEAC	
CC1(C)CNCCc2ccccc21	147008738	LLFPHVMUGMGCAX-UHFFFAOYSA-N	175.275	2.110	0	30	AEAC	
C/C=C1/C[C@H]2C[C@H]1[C@H]1CCC(=O)O[C@H]21	199481344	LLVFKEOMLYDSGT-SNTLJSDGSA-N	192.258	2.294	0	30	AEAC	
CSCC1CCC(=O)CC1	238855176	QRSPXNQRKMRRHT-UHFFFAOYSA-N	158.266	2.109	0	30	AEAC	
CCCCCCOCC(OC)OC	5511869	LIVMHHPZBYEKCU-UHFFFAOYSA-N	190.283	2.202	0	30	AEAC	
CCN1CCC[C@@H]1c1cccnc1	6711368	VXSLBTSUIZUVFX-LLVKDONJSA-N	176.263	2.238	0	30	AEAC	in-vitro
CCC[C@H](C)[C@@H](C)NCC	37949484	LYDYDXSIASJTLD-DTWKUNHWSA-N	143.274	2.421	0	30	AEAC	in-vitro
FC(F)(F)c1nc2c([nH]1)CCCC2	76093184	GMLNXWJCFLUBQJ-UHFFFAOYSA-N	190.168	2.307	0	30	AEAC	in-vitro
CC(F)(F)c1cccc(CN)c1	107268220	MKCZZRQZQCQBDJ-UHFFFAOYSA-N	171.190	2.257	0	30	AEAC	
COC(=O)[C@@]1(C)CC=C(C)CC1	5767325	PAXHLOIQWUFMQI-JTQLQIEISA-N	168.236	2.296	0	30	AEAC	
CC(C)(C)c1cccc(C(=N)N)c1	116865087	DCYNCMKQARXUQA-UHFFFAOYSA-N	176.263	2.268	0	30	AEAC	
CCc1c[nH]c(C)c1C	5688550	WGUZBCNNSVWXTR-UHFFFAOYSA-N	123.199	2.194	0	30	AEAC	
CCCc1nc2nccc(C)c2[nH]1	34435464	XWGMKQVIGMSSSZ-UHFFFAOYSA-N	175.235	2.219	0	30	AEAC	
CCc1ccccc1[C@H](C)N	39952072	WRFXVXPZOBKNDX-QMMMGPOBSA-N	149.237	2.269	0	30	AEAC	
CC(C)C[C@@H](N)c1cncc(F)c1	49576224	UQLHFIJNGMDKDS-SNVBAGLBSA-N	182.242	2.267	0	30	AEAC	
CC(C)C1CCC(OC=O)CC1	1597282	VYNULQDYNWVSCW-UHFFFAOYSA-N	170.252	2.374	0	30	AEAC	
CC[C@@]1(C)N=N[C@](C)(CC)C1O	4336789	HAMHJPQBXIKCTK-RKDXNWHRSA-N	170.256	2.151	0	30	AEAC	
C1CCC[C@H]2CNC[C@@H]2CC1	21104256	SYVDEVCDJLASJG-UWVGGRQHSA-N	153.269	2.176	0	30	AEAC	
C1CC[C@@H]2S[C@@H]2CC1	36466099	JSFXOWVGCJQHLJ-KNVOCYPGSA-N	128.240	2.435	0	30	AEAC	
NC[C@@]1(c2ccccc2)CCCCO1	958720245	FHZMKNSHUFACQL-GFCCVEGCSA-N	191.274	2.041	0	30	AEAC	
C[C@@H]1Cc2ccccc2[C@@]1(C)O	33637871	XTBOPEPHSCCUBK-KCJUWKMLSA-N	162.232	2.086	0	30	AEAC	
CCOc1cccc2ccc(N)nc12	38434578	YFFRPYGSSBQXDR-UHFFFAOYSA-N	188.230	2.216	0	30	AEAC	
C[C@H]1CN(C)c2cc(F)ccc2N1	39114273	HWCAQPPMRLMQPW-ZETCQYMHSA-N	180.226	2.076	0	30	AEAC	
CC(=O)n1c(Cl)nc2ccccc21	40434200	ZHSRLPPFBXEWIT-UHFFFAOYSA-N	194.621	2.350	0	30	AEAC	
N[C@@H](C[C@@H]1CCOC1)c1ccccc1	54681534	HYIULQRVPYFTAK-JQWIXIFHSA-N	191.274	2.113	0	30	AEAC	in-vitro
C[C@@H](CCO)N[C@@H](C)c1ccccc1	116321217	QVCHRCCBOOGZRT-QWRGUYRKSA-N	193.290	2.108	0	30	AEAC	
CC[C@@](C)(O)c1nc2ccccc2[nH]1	5386421	CBPQXTXPILTUNH-LLVKDONJSA-N	190.246	2.180	0	30	AEAC	
Cc1nccc2c1SCC2	39123453	XBWLTCJWNJPAIP-UHFFFAOYSA-N	151.234	2.038	0	30	AEAC	
Cc1nc2ccc([C@H](C)N)cc2o1	82398791	FDRHNNNJJNRFLO-LURJTMIESA-N	176.219	2.156	0	30	AEAC	
CC(C)CC1=N[C@@H](C(C)C)CO1	38995883	ZXYKEXADEPWSLI-SECBINFHSA-N	169.268	2.486	0	30	AEAC	
C=C=C[C@@](C)(CCC)OC(=O)NC	39094477	VUAOIXSGMKGUFV-JTQLQIEISA-N	183.251	2.242	0	30	AEAC	
OC[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21	238809622	YAQCYZLLBMLGOB-AJBSGBCOSA-N	166.264	2.051	0	30	AEAC	
Clc1ncccc1[C@@H]1CCCN1	3732497	JOOVIPARVSUYQW-QMMMGPOBSA-N	182.654	2.160	0	30	AEAC	
Cc1ccc2oc(CN)cc2c1	20439018	LNHJWZLDJYOZGC-UHFFFAOYSA-N	161.204	2.200	0	30	AEAC	in-vitro
[N-]=[N+]=NCc1ccccc1CC(=O)O	33506585	KVHOGDSCPNRSLD-UHFFFAOYSA-N	191.190	2.124	0	30	AEAC	
O=c1cc[nH]c(-c2cccc(F)c2)c1	65355606	ITKHUIVLQZXVCA-UHFFFAOYSA-N	189.189	2.181	0	30	AEAC	in-vitro
Cc1nc(Br)oc1C	71863922	QDVISYCNCKXBLV-UHFFFAOYSA-N	176.013	2.054	0	30	AEAC	
Cc1ccc2[nH]c(CO)c(C)c2c1	39111392	FUQDVDDXUXHBGD-UHFFFAOYSA-N	175.231	2.277	0	30	AEAC	
OC(=S)Cc1ccc(F)cc1F	95934984	NQCYGVZAFKEKMM-UHFFFAOYSA-N	188.198	2.393	0	30	AEAC	
C[C@]12CCCC(=O)[C@H]1CC2	104377352	FWTMYKRBOCLDKB-VXNVDRBHSA-N	138.210	2.156	0	30	AEAC	
CC[C@@H](N)[C@H]1C[C@H]2CC[C@H]1C2	251311061	DOVTUECQPBJUJX-AATLWQCWSA-N	153.269	2.160	0	30	AEAC	
COC(=O)/C=C/C1=CCCCC1	38234172	PFSRAWZVXMRECH-BQYQJAHWSA-N	166.220	2.216	0	30	AEAC	
OCc1ccc2ccc(Cl)cc2n1	62567744	UKEWKMWWSDSASR-UHFFFAOYSA-N	193.633	2.381	0	30	AEAC	in-vitro
CC(=O)OCC1CCC(C)CC1	77921191	WGJWXWQIHHQIRQ-UHFFFAOYSA-N	170.252	2.376	0	30	AEAC	
OC[C@H]1CCC[C@H](C(F)(F)F)C1	84348662	ADWFXAOWIYRGPS-BQBZGAKWSA-N	182.185	2.347	0	30	AEAC	
C[C@@H]1CCO[C@@H](c2ccccc2)CN1	133793156	BEOHEMKAPFSHDB-ZYHUDNBSSA-N	191.274	2.126	0	30	AEAC	
CCc1cccc(NCC(C)(C)N)c1	307264932	AZUXQFBHTPRBAX-UHFFFAOYSA-N	192.306	2.398	0	30	AEAC	
CC[C@H](CN(C)C)Nc1ccccc1	5140109	OTAYHFSMXRHJLB-LLVKDONJSA-N	192.306	2.439	0	30	AEAC	
N[C@H]1CCc2cc(F)c(F)c(F)c21	62706485	AGLRNHNWBVPFHK-LURJTMIESA-N	187.164	2.050	0	30	AEAC	
CCCc1nc(CC)c(CC)[nH]1	71606118	XLSANYPQUIZTGN-UHFFFAOYSA-N	166.268	2.487	0	30	AEAC	
OC[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	238809623	YAQCYZLLBMLGOB-LADJIXMOSA-N	166.264	2.051	0	30	AEAC	
NCc1c(F)ccc2occc12	258014407	NHOWYGKCMRPLSS-UHFFFAOYSA-N	165.167	2.031	0	30	AEAC	
CCc1c(OC)cc(OC)cc1OC	394570	HXQYBITZEZXDJD-UHFFFAOYSA-N	196.246	2.275	0	30	AEAC	
C[C@H]1CCN[C@H]1c1ccccc1	3733550	CWOJBVGDNJVMNZ-GXSJLCMTSA-N	161.248	2.357	0	30	AEAC	
Cc1cc(F)ccc1N(C)C	33506257	XCGOAKAAORSAPJ-UHFFFAOYSA-N	153.200	2.200	0	30	AEAC	
C/C=C/CC[C@@H]1NCCS1	33984068	AWFQPUBEUUGVKO-UFUPEUMYSA-N	157.282	2.005	0	30	AEAC	
O=CO[C@@H]1CCC=CCCC1	44712461	MOODCRUVWQJONR-SECBINFHSA-N	154.209	2.048	0	30	AEAC	
CCOC(=O)C=CCc1ccccc1	16929849	LYZBCBTUPJJIKA-UHFFFAOYSA-N	190.242	2.348	0	30	AEAC	
CC(C)(C)[C@]1(C)CCCN1	82838642	AAPDHLHMDCNTPO-VIFPVBQESA-N	141.258	2.175	0	30	AEAC	
C/C=C/C(=O)OCCC(C)C	2567755	JAVOYFHBJFLMRQ-SNAWJCMRSA-N	156.225	2.152	0	30	AEAC	
CC(=O)CCN(C)c1ccccc1	21987401	XINGYLGYQVZMQW-UHFFFAOYSA-N	177.247	2.102	0	30	AEAC	
N[C@@H]1C=C[C@H]2C[C@@H]1Cc1ccccc12	31541977	FKAWLODEQFMRKI-GMXVVIOVSA-N	185.270	2.230	0	30	AEAC	
Cc1cccc(Cc2c[nH]cn2)c1	33876215	SSXNHDVBINJCKY-UHFFFAOYSA-N	172.231	2.309	0	30	AEAC	
NC1(CCOCc2ccccc2)CC1	34596945	LIHZSLPGGSIALW-UHFFFAOYSA-N	191.274	2.085	0	30	AEAC	in-vitro
Cn1nccc1-c1cccs1	60289637	YTGTYWLNJQJMIP-UHFFFAOYSA-N	164.233	2.149	0	30	AEAC	
O[C@@H]1c2ccccc2CC[C@H]1F	214269796	IVZGIIWWMALWLW-NXEZZACHSA-N	166.195	2.004	0	30	AEAC	
Cc1nccnc1SC(C)C	33611312	LBAWRXUDKBOJMP-UHFFFAOYSA-N	168.265	2.286	0	30	AEAC	
Fc1c(F)c(F)c2[nH]ncc2c1F	71329946	GBQVJKBTDYRAQN-UHFFFAOYSA-N	190.099	2.119	0	30	AEAC	
Cc1c[nH]c(=S)c(=S)[nH]1	45814276	RHKIIBWXBRKZSF-UHFFFAOYSA-N	158.251	2.110	0	30	AEAC	
CCCCC(=O)OC(C)C	2504531	OCAIYHCKLADPEG-UHFFFAOYSA-N	144.214	2.128	0	30	AEAC	
CCNC(=O)[C@H](CC)[C@H](C)CC	33637814	GXTTUHOVBQMJLW-RKDXNWHRSA-N	171.284	2.195	0	30	AEAC	
COc1ccc(NCC2CC2)c(N)c1	116320671	IYVDPSYYYFFCKC-UHFFFAOYSA-N	192.262	2.099	0	30	AEAC	in-vitro
N[C@@H]1CC2C[C@H]3CC1C[C@@H](C2)C3	198383717	ZZWMYCRPUQPNHH-QNDJDPKUSA-N	165.280	2.160	0	30	AEAC	
CC(=O)n1nc(C(C)(C)C)cp1	34469484	XCIMRLFDKKYEQZ-UHFFFAOYSA-N	184.179	2.421	0	30	AEAC	
CC(C)(O)[C@@H]1CC=CCC1	38643985	FGCVUJGUQUFWLT-MRVPVSSYSA-N	140.226	2.114	0	30	AEAC	
c1ccc(SC[C@@H]2CCNC2)cc1	51890811	AYLPIJTVKMODTL-SNVBAGLBSA-N	193.315	2.388	0	30	AEAC	in-vitro
CCN(C)Cc1cc(Cl)ccn1	86129522	MSGUCVXGQSKZBU-UHFFFAOYSA-N	184.670	2.187	0	30	AEAC	
CCCn1ccnc1Br	58520770	SEERFMXDSMKPHC-UHFFFAOYSA-N	189.056	2.056	0	30	AEAC	
CCC(=O)OCc1ccccc1C	141472018	GMLSOASXINSMOQ-UHFFFAOYSA-N	178.231	2.448	0	30	AEAC	
C[Si](C)(C)C(N)[Si](C)(C)C	195859916	RTSDKFPTCHQXCH-UHFFFAOYSA-N	175.424	2.069	0	30	AEAC	in-vitro
O=C(O)CCCCc1ccccc1O	197389481	IZLZKZOSNUDXTL-UHFFFAOYSA-N	194.230	2.190	0	30	AEAC	
Fc1cccc(C2CC2)n1	18899230	KQXKPVZKWPSUPC-UHFFFAOYSA-N	137.157	2.098	0	30	AEAC	
COc1c(C)ccc2[nH]ccc12	38875312	XOTCZRNXNXOYCX-UHFFFAOYSA-N	161.204	2.485	0	30	AEAC	
Cc1ccc(-c2cccnc2)[nH]1	41167441	CVYXUQMKBROYRL-UHFFFAOYSA-N	158.204	2.385	0	30	AEAC	
CCc1ccc(C(C)=O)cc1O	71621565	CHGLHDYZTVAACJ-UHFFFAOYSA-N	164.204	2.157	0	30	AEAC	
Cc1cc2c(Cl)cccc2c(=O)[nH]1	125306542	IVNUFFAUWSVUPD-UHFFFAOYSA-N	193.633	2.490	0	30	AEAC	
C[C@@]12CCCC[C@@H]1C2(C#N)C#N	32183940	TYJLWZPRKJYGNN-DTWKUNHWSA-N	160.220	2.230	0	30	AEAC	
CN(Cc1ccc(Cl)nc1)C1CC1	37081095	LNLTZMGDKDERSX-UHFFFAOYSA-N	196.681	2.329	0	30	AEAC	in-vitro
CC(C)(C)[C@@]1(C)CCCN1	82838641	AAPDHLHMDCNTPO-SECBINFHSA-N	141.258	2.175	0	30	AEAC	
Cn1c(Cl)nc2c(F)cccc21	107172446	RUKXJDUUGYFPEA-UHFFFAOYSA-N	184.601	2.366	0	30	AEAC	in-vitro
COc1ccc(C2CC2)cc1C(=O)O	108268607	VOPCMKMZKZMSOC-UHFFFAOYSA-N	192.214	2.271	0	30	AEAC	
C[C@@H]1CC12C=CC=C2	111457598	TZVCEQUZFONSAG-SSDOTTSWSA-N	106.168	2.139	0	30	AEAC	
O=C1CC[C@H]1c1ccc(F)cc1	238589672	BCKGUSIIZVZZPN-VIFPVBQESA-N	164.179	2.272	0	30	AEAC	
FC(F)(F)[C@]12CCCC[C@H]1CNC2	306391596	DYQBTGGEHVCBPH-YUMQZZPRSA-N	193.212	2.329	0	30	AEAC	
CCCc1cc(O)ccc1C(=O)O	34408322	ALEVUYMOJKJJSA-UHFFFAOYSA-N	180.203	2.043	0	30	AEAC	
OCCCc1ccnc2ccccc12	44382417	JCOQCMUTFYREPZ-UHFFFAOYSA-N	187.242	2.160	0	30	AEAC	
CC(C)(C)Oc1cc(C=O)ccn1	238119456	HNRRMQCFPAQNJV-UHFFFAOYSA-N	179.219	2.071	0	30	AEAC	
COc1noc(C(C)(C)C)c1C	39113360	IXDLHHCPSWDHFI-UHFFFAOYSA-N	169.224	2.289	0	30	AEAC	
CCNC[C@@H](C)Cc1ccccc1	52952624	FSVIIPQHJNJFSQ-NSHDSACASA-N	177.291	2.475	0	30	AEAC	
C[C@@H](N)c1cccc(C(F)(F)F)n1	95715017	FZDWTYLPDDKVAA-RXMQYKEDSA-N	190.168	2.120	0	30	AEAC	
CCC1(CC)CC(C(=O)O)C1	1845023	XAOPKUQAMUWBSO-UHFFFAOYSA-N	156.225	2.287	0	30	AEAC	
CC(C)C[C@@H]1OCC[C@@H](C)O1	6030947	ZFBLKHRAGAMZDX-RKDXNWHRSA-N	158.241	2.184	0	30	AEAC	
CCCCCC[C@@H]1CO[C@H](OC)O1	146052439	LBANROLVFDLXGT-ZJUUUORDSA-N	188.267	2.302	0	30	AEAC	in-vitro
CC1(c2cc(N)on2)CCCCC1	232885073	LEYNMWOGQHCONZ-UHFFFAOYSA-N	180.251	2.479	0	30	AEAC	
O=C(O)[C@H]1C[C@@H](c2ccccc2)C1	238656858	KOSJHQBPJQYNTB-MGCOHNPYSA-N	176.215	2.265	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@@H](C[C@H]1CO)C2(C)C	256081488	QDGZSGUFJHLTOU-UTINFBMNSA-N	168.280	2.297	0	30	AEAC	
CCCC[C@@](C)(CC)c1nnn[nH]1	33890814	PPOKGFJQUSVGMW-SECBINFHSA-N	182.271	2.058	0	30	AEAC	
COC(=O)[C@H](C)c1ccsc1	34530444	LGTHPSMSRICZPD-ZCFIWIBFSA-N	170.233	2.025	0	30	AEAC	
CC(=O)CCc1c(F)cccc1F	70738684	GQEWEDZEQVAIPG-UHFFFAOYSA-N	184.185	2.486	0	30	AEAC	in-vitro
COc1cccc([C@@H]2C[C@H](C)CN2)c1	3704281	QOAKBLCGJMYVEY-CABZTGNLSA-N	191.274	2.366	0	30	AEAC	in-vitro
CC(C)(O)CC(=O)c1ccccc1	32299213	JRIXZVRUSPMVBG-UHFFFAOYSA-N	178.231	2.030	0	30	AEAC	
CC[C@H](N)[C@@H]1C[C@H]2CC[C@H]1C2	251311064	DOVTUECQPBJUJX-QEYWKRMJSA-N	153.269	2.160	0	30	AEAC	
C[C@@H](/C=C/C(=O)O)c1ccccc1	21997298	IEEWSHYKEAWEMY-FLOXNTQESA-N	176.215	2.431	0	30	AEAC	
C[C@H](CCc1ccc(F)cc1)C(=O)O	41207258	DZMQKOTUKZOAMS-MRVPVSSYSA-N	196.221	2.479	0	30	AEAC	
CC(C)Oc1ccc2c(c1)CC[C@@H]2N	104679255	GXSQCZRBFGYKAL-LBPRGKRZSA-N	191.274	2.420	0	30	AEAC	
CCCC(=O)c1cc(N)ccc1F	306518420	ICMNCQYCSLRZSP-UHFFFAOYSA-N	181.210	2.391	0	30	AEAC	
CCc1cccc2c1OCC[C@H]2N	36669235	NRBGQXPNOFAEMV-SNVBAGLBSA-N	177.247	2.031	0	30	AEAC	in-vitro
COc1cc(C)ccc1[C@H](C)O	37180232	HHALPRVTSRTBPP-QMMMGPOBSA-N	166.220	2.057	0	30	AEAC	in-vitro
CCOC(=O)NC[C@@H]1CCC[C@H]1C	39112021	KDXXSWNWWFDNMQ-BDAKNGLRSA-N	185.267	2.169	0	30	AEAC	
O=C(O)c1cc2oc(Cl)cc2[nH]1	40828096	AFEBFEJAYWJLIR-UHFFFAOYSA-N	185.566	2.113	0	30	AEAC	
CC(C)(C)n1on1C(C)(C)C	96334789	MFHNFFFRIOOJOO-UHFFFAOYSA-N	158.245	2.393	0	30	AEAC	
CP(C)(=O)c1cccc(F)c1	114574014	IQSFNVZHXDRRFG-UHFFFAOYSA-N	172.139	2.074	0	30	AEAC	
COc1ccc([C@@H]2OC[C@@H](C)O2)cc1	1621136	DTACWEXJFYOAKS-LDYMZIIASA-N	194.230	2.129	0	30	AEAC	
O=C1CCC[C@H]2CC=CC[C@H]12	32225185	LFDGSLNQYSSFGI-BDAKNGLRSA-N	150.221	2.322	0	30	AEAC	
CCc1cc(=O)c2cc(F)ccc2[nH]1	34470086	VHEVEYVRFMAFTR-UHFFFAOYSA-N	191.205	2.230	0	30	AEAC	in-vitro
CC(C)c1cc2ccccn2n1	34518935	YDLUHABALCALTM-UHFFFAOYSA-N	160.220	2.458	0	30	AEAC	in-vitro
COc1ccc2c(c1)NCC2(C)C	71484964	CQGHVXBZKCKNPA-UHFFFAOYSA-N	177.247	2.398	0	30	AEAC	
OC[C@H]1CCCC[C@H]1C(F)(F)F	108294365	UBVIOLAYXMDHEN-RNFRBKRXSA-N	182.185	2.347	0	30	AEAC	
C[C@]12C[C@H]1Oc1ccccc1C2=O	196809653	WYYFVKUBHSHHHS-KOLCDFICSA-N	174.199	2.040	0	30	AEAC	
CCc1cc(Cl)ccc1CN	238327197	IBRVFRNGQIFLCC-UHFFFAOYSA-N	169.655	2.361	0	30	AEAC	
Fc1cnc(C2CC2)nc1Cl	238547849	MNWWETMREUGHCH-UHFFFAOYSA-N	172.590	2.147	0	30	AEAC	
CC(C)(C)O[C@@H]1CC(=O)C12CCC2	299805234	DSQCGXGHJZTQEE-SECBINFHSA-N	182.263	2.313	0	30	AEAC	
C[C@H]1CCCCC(=O)C1	32183927	GSYFDULLCGVSNJ-ZETCQYMHSA-N	126.199	2.156	0	30	AEAC	
CCc1ccc2c(c1)[C@@H](N)CCO2	11849003	IEPIMUROQDSURV-JTQLQIEISA-N	177.247	2.031	0	30	AEAC	in-vitro
CCNC(=O)C(C)(C(C)C)C(C)C	33506889	MLGQKMLAQSNRSE-UHFFFAOYSA-N	185.311	2.441	0	30	AEAC	
CC[C@@]1(C)CCCC1=O	34593579	ZHJJVWXWSJSXAX-QMMMGPOBSA-N	126.199	2.156	0	30	AEAC	
CN[C@@H]1CCC[C@H](C(F)(F)F)C1	82862731	AFGLZEFLNIDAPY-NKWVEPMBSA-N	181.201	2.327	0	30	AEAC	
C[C@H](O)C(C)(C)c1ccccc1F	84336991	MECQBIIVCGKZIQ-QMMMGPOBSA-N	182.238	2.484	0	30	AEAC	
CCc1nc(-c2ccccc2)no1	5956860	IWXUZMIVJPIVFM-UHFFFAOYSA-N	174.203	2.299	0	30	AEAC	
CC[C@@H](N)[C@@H](O)c1ccc(Cl)cc1	32009833	GYXZLJYNWLGGLH-ZJUUUORDSA-N	199.681	2.111	0	30	AEAC	
C/C=C/C[C@H](CC)C(=O)O	39341591	DVGJCXKMICUSPU-MZTFZBDOSA-N	142.198	2.063	0	30	AEAC	
N[C@@H]1CC[C@@H](c2cccc(F)c2)C1	70636734	SXEOLQMEORRYNB-MWLCHTKSSA-N	179.238	2.421	0	30	AEAC	in-vitro
CNc1cc(F)ccc1C(C)=O	39072151	KMQUWNASNVJFPB-UHFFFAOYSA-N	167.183	2.070	0	30	AEAC	
CC(=O)c1occc1Br	68577147	QPZZLTOSEPARRM-UHFFFAOYSA-N	189.008	2.245	0	30	AEAC	in-vitro
C[C@H]1CCC[C@@H]1NCC1CC1	70827524	RSFXNXCGBHWPFR-WPRPVWTQSA-N	153.269	2.175	0	30	AEAC	
O=C(O)C[C@@H]1CCCCC1(F)F	84302799	PYJHBTUGLMWADR-LURJTMIESA-N	178.178	2.287	0	30	AEAC	
CCNc1ccc(C(=O)OCC)cc1	5139758	GDIMKVMLVSCQJB-UHFFFAOYSA-N	193.246	2.295	0	30	AEAC	
CC(=O)c1c(C)cc(C)cc1N	39071482	KGNNDLFSQPTPNJ-UHFFFAOYSA-N	163.220	2.088	0	30	AEAC	
Nc1ccc(Cc2ccccc2)cn1	39646581	YGLZLNHYUDXOSU-UHFFFAOYSA-N	184.242	2.255	0	30	AEAC	in-vitro
CC(C)[C@@H]1CC[C@H](C(C)C)N1	104680618	CITAJXRBKWJHJR-AOOOYVTPSA-N	155.285	2.419	0	30	AEAC	
CC(C)c1cnc(Cl)c(CO)c1	144214773	CCUKIDJFDBBTCH-UHFFFAOYSA-N	185.654	2.351	0	30	AEAC	
FC(F)(F)[C@@H]1CCNCC12CCC2	238850860	DBAQCURGWZIETB-SSDOTTSWSA-N	193.212	2.329	0	30	AEAC	in-vitro
C[C@@H](Cc1ccccc1)[C@@H](C)O	6021057	VSIXJPFQJMODCS-VHSXEESVSA-N	164.248	2.246	0	30	AEAC	
CNc1cc2ncc(C)nc2cc1C	39115254	BPRGKLHWUNVDPY-UHFFFAOYSA-N	187.246	2.288	0	30	AEAC	
C[C@H](N)c1cccc(N2CCCC2)c1	74941693	AISTVZGIGYAOLQ-JTQLQIEISA-N	190.290	2.307	0	30	AEAC	in-vitro
O[C@H]1C[C@H](c2cccc(F)c2)C1	498036527	JOABNZXVELSAPJ-CZMCAQCFSA-N	166.195	2.064	0	30	AEAC	
CC[C@H](C)[C@@H]1CCC(=O)C1	86393976	GLFVUIGGTAOTMG-JGVFFNPUSA-N	140.226	2.402	0	30	AEAC	in-vitro
C=Cc1ccc2cn[nH]c2c1	149624813	WKBYYFRAAIRKQR-UHFFFAOYSA-N	144.177	2.206	0	30	AEAC	
C=C[P@](C)(=O)c1ccccc1	21998563	XOEXUKCWWKJXHP-NSHDSACASA-N	166.160	2.448	0	30	AEAC	
OCCCc1ccc2c(c1)CCC2	39258711	AFPDTRFNRJNPSI-UHFFFAOYSA-N	176.259	2.100	0	30	AEAC	
COc1ccc(C(C)(C)[C@@H](C)O)cc1	84355844	ILTRLSWYBRRRKX-SECBINFHSA-N	194.274	2.354	0	30	AEAC	
Cc1ncsc1-c1cnco1	95348132	CCKZMGLCUHGPPR-UHFFFAOYSA-N	166.205	2.107	0	30	AEAC	in-vitro
CC[C@H](C)C(=O)N1CCCCC1	5664786	DLBXFSLJOBEJOJ-VIFPVBQESA-N	169.268	2.045	0	30	AEAC	
Cc1ccc([C@H](C)CC(=O)O)c(O)c1	75595930	FSKCTMNHEUKEGD-MRVPVSSYSA-N	194.230	2.279	0	30	AEAC	in-vitro
Fc1ccccc1Cn1cccn1	79248338	NMHBGWLSYYPGTP-UHFFFAOYSA-N	176.194	2.071	0	30	AEAC	
O=C1CSC[C@H](c2ccccc2)O1	143296117	SPYHJJYHOOPZBK-SECBINFHSA-N	194.255	2.018	0	30	AEAC	
O=C(O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21	257084852	ONBQOCZVFSXWQW-WLRJLXCNSA-N	180.247	2.143	0	30	AEAC	
C[C@H](CN(C)C)c1ccccc1	2020139	JFNWQFWYAAPODB-SNVBAGLBSA-N	163.264	2.352	0	30	AEAC	
CCOC1=NC[C@@H](C)C(C)=C1	39089188	KMYCULPFZDJNJG-MRVPVSSYSA-N	153.225	2.017	0	30	AEAC	
CC(C)(C)c1ncc(O)s1	44117227	XIAJPUIZJHZYRX-UHFFFAOYSA-N	157.238	2.146	0	30	AEAC	
CC(C)c1cccc(CCN)c1	44372296	IIPUIQGPHGDDRU-UHFFFAOYSA-N	163.264	2.311	0	30	AEAC	
O=C(C[C@@H]1CCOC1)c1ccccc1	83255249	WGYHAJIITHPZLT-JTQLQIEISA-N	190.242	2.296	0	30	AEAC	in-vitro
CCc1cc(F)c(N)c(F)c1	201665679	CWOOIKWKZRRDKK-UHFFFAOYSA-N	157.163	2.109	0	30	AEAC	
O[C@@H]1CCCC1=C1CCCC1	32147633	QDNVHPQZFWWZNO-SNVBAGLBSA-N	152.237	2.402	0	30	AEAC	
COC(=S)c1ccc(OC)cc1	34108567	KUWLPQBHNKDHOU-UHFFFAOYSA-N	182.244	2.017	0	30	AEAC	
C[C@@H]1CCC[C@@H]1NCC1CC1	70827521	RSFXNXCGBHWPFR-SCZZXKLOSA-N	153.269	2.175	0	30	AEAC	
O=C1CCC[C@H]1CC(F)(F)F	76595331	NZMHINBGJFKRDA-YFKPBYRVSA-N	166.142	2.308	0	30	AEAC	
CSB(SC)SC	195753799	PCFXNRZVDPDCHY-UHFFFAOYSA-N	152.118	2.060	0	30	AEAC	
C[S@@](=O)CCCCc1ccccc1	205287348	AGPSHAYHGALENJ-CYBMUJFWSA-N	196.315	2.388	0	30	AEAC	
C[C@H](N)c1sc(Cl)nc1Cl	238437772	FFXSEBGOWBFJDX-REOHCLBHSA-N	197.090	2.470	0	30	AEAC	
CCOC(=O)C[C@@H](C)C(C)C	39381676	SJTYSQUKMOHFHS-MRVPVSSYSA-N	158.241	2.232	0	30	AEAC	
C[C@H](O)c1cccc2ccncc12	82778258	XJHWVKVPOQCBOW-QMMMGPOBSA-N	173.215	2.288	0	30	AEAC	
C[C@@H]1CCC[C@@H](CN)[C@@H]1C	82857528	JYOFDIXJDYSDII-HLTSFMKQSA-N	141.258	2.017	0	30	AEAC	in-vitro
CCN[C@H]1CCCc2cccnc21	83824139	NKBKRVWPGIIUGY-JTQLQIEISA-N	176.263	2.069	0	30	AEAC	in-vitro
CCCN[C@H]1CCCc2cccnc21	85789418	CEQKAGKGPVMRMS-NSHDSACASA-N	190.290	2.459	0	30	AEAC	in-vitro
CC(=O)c1c[nH]c2nc(Cl)ccc12	95910906	FILCHYIRLPAXOY-UHFFFAOYSA-N	194.621	2.419	0	30	AEAC	
C=C1c2nncn2[C@@H]2CCCC[C@H]12	144608298	NCWKFBDCQLZCDJ-RKDXNWHRSA-N	175.235	2.036	0	30	AEAC	
Oc1ccc(CC(F)F)cc1	205066678	SXLLRJWJRUCKQH-UHFFFAOYSA-N	158.147	2.200	0	30	AEAC	
CCCc1cc(C)ccn1	5139225	VUGBOWJFXQYHBW-UHFFFAOYSA-N	135.210	2.343	0	30	AEAC	
NCC[C@H]1CCc2ccccc21	27750824	KQLYVTCAUKHNRW-SNVBAGLBSA-N	161.248	2.065	0	30	AEAC	in-vitro
CCNC[C@H](C)Cc1ccccc1	52952626	FSVIIPQHJNJFSQ-LLVKDONJSA-N	177.291	2.475	0	30	AEAC	
Nc1ccc2c(c1)CCCS2	82403246	OEJAJNGQFLFIKC-UHFFFAOYSA-N	165.261	2.307	0	30	AEAC	
N[C@H]1CCNc2cccc(Cl)c21	306457132	YAORIHVPPHNYMK-ZETCQYMHSA-N	182.654	2.155	0	30	AEAC	
CC[C@@H](C)[C@@H](C)CCN	43559424	BMRPIHRBNXNHFS-SFYZADRCSA-N	129.247	2.017	0	30	AEAC	
Cc1ccc(C(=O)C(C)(C)O)cc1C	44710307	CWMPTHCXPDLJNJ-UHFFFAOYSA-N	192.258	2.257	0	30	AEAC	
N[C@H]1CCC[C@@H]1C1CCCC1	60714023	MYBGJAXNVXWOKZ-ZJUUUORDSA-N	153.269	2.304	0	30	AEAC	
C[C@H](N)c1cncc2ccccc12	68949204	WNYINPPYMHFBNU-QMMMGPOBSA-N	172.231	2.255	0	30	AEAC	
C[C@H]1C2CCC(CO)(CC2)[C@H]1C	1041057	SUTZCKXJNGAYJD-MFQSTILNSA-N	168.280	2.441	0	30	AEAC	
c1ccc2c(c1)ncc1nc[nH]c12	21301176	ITIRVXDSMXFTPW-UHFFFAOYSA-N	169.187	2.111	0	30	AEAC	in-vitro
CCC1CCC2(CCN2)CC1	84178903	VDZBJUJODBFWHE-UHFFFAOYSA-N	153.269	2.319	0	30	AEAC	
S=c1nc(C2CC2)cc[nH]1	147629764	NIVYZBSZYRQTCW-UHFFFAOYSA-N	152.222	2.017	0	30	AEAC	
NNc1ccc2ccsc2c1	685958289	DBWAFNGQQAHSAT-UHFFFAOYSA-N	164.233	2.187	0	30	AEAC	
CCCCOCC(OCC)OCC	33608659	YSBXHBNOIYKJKC-UHFFFAOYSA-N	190.283	2.202	0	30	AEAC	
CC(=O)N[C@@H]1CCC[C@H]1C1CCCC1	39112521	VDIIDFITBLHLAO-NWDGAFQWSA-N	195.306	2.481	0	30	AEAC	
CCOC1(C(=O)O)CCCCCC1	41923266	FCMCUQITJZBIDV-UHFFFAOYSA-N	186.251	2.201	0	30	AEAC	
CCc1cc(N)cc(Cl)c1	143072681	OEWSOJSZVACWAD-UHFFFAOYSA-N	155.628	2.485	0	30	AEAC	
CCCC/C=C/OC(C)=O	5819788	YDZCHDQXPLJVBG-VOTSOKGWSA-N	142.198	2.253	0	30	AEAC	
COc1c(O)ccc(C)c1C	21997257	RXGGNFVHNLKPQH-UHFFFAOYSA-N	152.193	2.018	0	30	AEAC	
CC(C)c1cc(O)ccc1N	32174391	HWYSAVAYUJTSLU-UHFFFAOYSA-N	151.209	2.098	0	30	AEAC	in-vitro
CC(C)(C)CC(C)(C)N1CCNCC1	43435707	IXKCMXYRCGRHBG-UHFFFAOYSA-N	198.354	2.106	0	30	AEAC	
C[C@]1(Cl)C(=O)O[C@@H]2CCCC[C@@H]21	238790187	CBIKLWCRTLLKFI-LKEWCRSYSA-N	188.654	2.100	0	30	AEAC	
O=C1C=C/C(=C/c2ccccc2)O1	33953691	DMWDECPSZZVGPO-NTMALXAHSA-N	172.183	2.141	0	30	AEAC	
O=C(O)[C@H]1Cc2cccc(Cl)c2C1	84325359	MLRCXMXMRSOVSI-ZETCQYMHSA-N	196.633	2.139	0	30	AEAC	
C[C@H](N)[C@H]1CCCC[C@H]1C	238853723	KLYXVEVQBRCEKX-VGMNWLOBSA-N	141.258	2.160	0	30	AEAC	
C[C@@H]1CC(C2CC2)C[C@@H](C)N1	306337441	HOMZUYDPSFWKKU-HTQZYQBOSA-N	153.269	2.173	0	30	AEAC	
C[C@@H](N)CSc1ccccc1	6036743	YAUHFKDKQAMMJE-MRVPVSSYSA-N	167.277	2.126	0	30	AEAC	
CC[C@@H](O)c1ccnc(Cl)c1	87545459	WQBKJGXKYLHXJD-SSDOTTSWSA-N	171.627	2.178	0	30	AEAC	in-vitro
CC1(C)CC[C@@H](CCN)C1	87773450	LZNATGXATBYPLP-QMMMGPOBSA-N	141.258	2.162	0	30	AEAC	
Cc1cccc(F)c1[C@H](C)N	95682911	QBOMURZWVKENMS-ZETCQYMHSA-N	153.200	2.154	0	30	AEAC	
OCCC1CCC(F)(F)CC1	108285277	WCPGLZIQPFDOLB-UHFFFAOYSA-N	164.195	2.194	0	30	AEAC	
C[S@](=N)(=O)C1CCC(F)(F)CC1	616569747	WOZXHMBDDGLAMJ-LBPRGKRZSA-N	197.250	2.241	0	30	AEAC	
CC[C@H]1OC[C@@]2(CC=CCC2)CO1	2265340038	HGDOZLGKGGHYFC-XYPYZODXSA-N	182.263	2.496	0	30	AEAC	
Cc1cc([C@H](C)N)ncc1Cl	238416447	MACVAEJOQWLVHY-LURJTMIESA-N	170.643	2.063	0	30	AEAC	
C=Cc1cc(F)cc(C(=O)O)c1	238647888	HQQIGUCTUYFWER-UHFFFAOYSA-N	166.151	2.167	0	30	AEAC	
Cc1ccc(O)c(C)c1C	1846584	XRUGBBIQLIVCSI-UHFFFAOYSA-N	136.194	2.317	0	30	AEAC	in-vitro
c1ccc2c(c1)CCCCO2	5934752	XXOQJWXDRPURJK-UHFFFAOYSA-N	148.205	2.402	0	30	AEAC	
CC(=O)c1ccc(C)c(Cl)c1N	40441630	SYQWAHAWWZTXQZ-UHFFFAOYSA-N	183.638	2.433	0	30	AEAC	
CNc1[nH]nc(C)c1-c1ccccc1	62667788	IOQLIFITZAWFKF-UHFFFAOYSA-N	187.246	2.427	0	30	AEAC	
C[C@H](O)[C@H]1CCCc2ccccc21	63157511	RJBQWCZPSDVJOX-GXSJLCMTSA-N	176.259	2.487	0	30	AEAC	in-vitro
CCCCCC[C@@H]1CO[C@@H](OC)O1	146052013	LBANROLVFDLXGT-NXEZZACHSA-N	188.267	2.302	0	30	AEAC	in-vitro
O[C@]1(c2ccccc2)C=CCC1	2002361	HWHIPJCQHCODCL-LLVKDONJSA-N	160.216	2.224	0	30	AEAC	
CCCCCCO[C@H](C)NC(C)=O	34466326	XAGVPCNJMRXHPW-SNVBAGLBSA-N	187.283	2.065	0	30	AEAC	
CC(C)Oc1cc(N)cc(F)c1	87800129	QPSUSXFGTDCJRO-UHFFFAOYSA-N	169.199	2.195	0	30	AEAC	
CCC[C@@H](C)CN1CCC(=O)CC1	51320578	JJUVZKUOTCMFGJ-SNVBAGLBSA-N	183.295	2.088	0	30	AEAC	in-vitro
N[C@@H]1CCCc2ncc(Cl)cc21	238610434	AYZKESMENVYKFK-MRVPVSSYSA-N	182.654	2.071	0	30	AEAC	
Cc1c(C(=O)O)ccc2c1O[C@H](C)C2	15446025	ARAIFRUQLOJKNN-ZCFIWIBFSA-N	192.214	2.017	0	30	AEAC	
CC[C@@H](C)[S@](=O)c1ccccc1O	32187776	KLUNSPLUTMVXKI-AMIZOPFISA-N	198.287	2.298	0	30	AEAC	
CC(C)CCc1ccc(N)nc1	82404215	RWTAJKBHHULAAD-UHFFFAOYSA-N	164.252	2.252	0	30	AEAC	in-vitro
N[C@@H](CC1CCC1)c1cccnc1	83840995	WKVJAISZOWGVHF-NSHDSACASA-N	176.263	2.272	0	30	AEAC	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	257157199	PLPOOSRONAYTQI-FHNUBNKASA-N	180.247	2.143	0	30	AEAC	
C=C(c1ccccc1)N(C)C(C)=O	196593423	NWBXUOIHMZKAMH-UHFFFAOYSA-N	175.231	2.136	0	30	AEAC	
C[C@H]1CN(C)Cc2ccccc21	34588887	XGXBWNUSKRIFMX-VIFPVBQESA-N	161.248	2.236	0	30	AEAC	
C1=NC2=CCc3scnc3C2=C1	45237846	FTTPUBSLKCQZCE-UHFFFAOYSA-N	174.228	2.051	0	30	AEAC	
N[C@@H](CCc1ccccc1)C(F)F	87687491	PYIMECQVKFNUED-VIFPVBQESA-N	185.217	2.212	0	30	AEAC	in-vitro
Cc1ncoc1-c1ccc(N)cc1	148258747	DSYHPMBYDBNIHN-UHFFFAOYSA-N	174.203	2.232	0	30	AEAC	in-vitro
O=C(O)[C@@H]1CCCCC(F)(F)C1	306540648	WLRRFULNEPZPCB-ZCFIWIBFSA-N	178.178	2.287	0	30	AEAC	
CC(C)[C@H]1OCOCC1(C)C	2044866	KBYHWUXTLMRZHL-MRVPVSSYSA-N	158.241	2.042	0	30	AEAC	
CC(C)N[C@H]1CCCC[C@@H]1NC(C)C	19363864	VGPJQHMGHSBWTG-RYUDHWBXSA-N	198.354	2.294	0	30	AEAC	
COc1ccc(-c2cnccn2)cc1	59697629	HOHBZVISTUFMRA-UHFFFAOYSA-N	186.214	2.152	0	30	AEAC	
CC(=O)[C@@H]1CCCc2cccnc21	83610003	YCPXJTSSSPGZOE-JTQLQIEISA-N	175.231	2.091	0	30	AEAC	
C=C1c2nncn2[C@H]2CCCC[C@H]12	144608101	NCWKFBDCQLZCDJ-BDAKNGLRSA-N	175.235	2.036	0	30	AEAC	
Cc1ccc([C@H](C)NO)cc1	19728773	PTHHUSZDEHGAJD-QMMMGPOBSA-N	151.209	2.035	0	30	AEAC	
Cn1cccc1CN1CCCCCC1	39074999	SGNVBLZMNORQHP-UHFFFAOYSA-N	192.306	2.401	0	30	AEAC	
CC(=O)N1C=CS[C@H]1C(C)(C)C	45820090	VLOYISPXXPCUAB-QMMMGPOBSA-N	185.292	2.425	0	30	AEAC	
Nc1cccc(-c2ccns2)c1	82869153	VIVGZELEQSMMCF-UHFFFAOYSA-N	176.244	2.392	0	30	AEAC	
CCCCC[C@H]1CCCC(=O)N1	137467077	LJASNBHPAKGHQK-VIFPVBQESA-N	169.268	2.235	0	30	AEAC	
CCc1sccc1C(=O)O	20032378	LMXGLAZELVIQOB-UHFFFAOYSA-N	156.206	2.009	0	30	AEAC	in-vitro
CCC(=O)C1Cc2ccccc2C1	83798514	AAMGJKUNSVUHEK-UHFFFAOYSA-N	174.243	2.381	0	30	AEAC	
c1ccc2c3c[nH]oc-3nc2c1	100279410	NQMJSNZGOOPUKU-UHFFFAOYSA-N	158.160	2.261	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C[C@H]1O	256443159	RJNIZQGVDMOFKQ-HRSIUBJKSA-N	180.291	2.440	0	30	AEAC	
C[C@@]1(C(=O)O)CCCCC1(F)F	257980592	ZPAVEXAFMXHVEJ-ZETCQYMHSA-N	178.178	2.287	0	30	AEAC	
Cc1ccc2c(c1)NC(=O)C[C@@H](C)O2	161129	PMOXBZWAOHVZOL-MRVPVSSYSA-N	191.230	2.105	0	30	AEAC	
CC(=O)c1ccc(N=O)cc1	5167589	FPAWCBFVQUUUIB-UHFFFAOYSA-N	149.149	2.287	0	30	AEAC	
CC(C)(C)OC(=O)C1=CCSC1	34455160	OGSZOQAWKFKHIR-UHFFFAOYSA-N	186.276	2.001	0	30	AEAC	
CC(=O)c1ccc(CF)cc1	39069893	OINQRBOWIFOJDZ-UHFFFAOYSA-N	152.168	2.359	0	30	AEAC	
CC(C)(C)CNCc1nccs1	41051488	HYIUVSRGQFZTPM-UHFFFAOYSA-N	184.308	2.279	0	30	AEAC	
C[C@@H]1Cc2ccccc2[C@@H](C)N1	28248112	OASVVFGGGPJVPM-RKDXNWHRSA-N	161.248	2.282	0	30	AEAC	
CC(C)C(C)(C(=O)N(C)C)C(C)C	33506882	ZYQWAFXFBQUZGE-UHFFFAOYSA-N	185.311	2.393	0	30	AEAC	
CC(C)COC(=O)CCc1ccoc1	38646032	FDUJDSSSKYHAHB-UHFFFAOYSA-N	196.246	2.411	0	30	AEAC	
CC1(C)C(c2cc(N)[nH]n2)C1(C)C	85709884	OCZKDXGUCKTOFF-UHFFFAOYSA-N	179.267	2.142	0	30	AEAC	
C[S@](=O)Cc1ccc(Cl)cc1	196619357	OYNKDWZZTONUIY-NSHDSACASA-N	188.679	2.219	0	30	AEAC	
COc1ccc(OCCC(C)=O)cc1	20440021	COQFRNATNHCYQH-UHFFFAOYSA-N	194.230	2.053	0	30	AEAC	in-vitro
CC1(C)CCCCC[C@H]1O	34343001	OYCABOPCPGTMKL-MRVPVSSYSA-N	142.242	2.338	0	30	AEAC	
Nc1ccnc2cc(F)cc(F)c12	36075563	DFNDQSGIPXEQGA-UHFFFAOYSA-N	180.157	2.095	0	30	AEAC	
Cc1cnc(Cl)c(C(=O)O)c1C	107131486	LMVCZABWZIQHFN-UHFFFAOYSA-N	185.610	2.050	0	30	AEAC	
CCc1c(C)cccc1CO	146638553	INHQOSIIECSGLD-UHFFFAOYSA-N	150.221	2.050	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H](C[C@H]1CO)C2(C)C	256081487	QDGZSGUFJHLTOU-RGOKHQFPSA-N	168.280	2.297	0	30	AEAC	
O=C(O)[C@]12CCCC[C@@H]1CCC2	39350380	OKTPRGBVHMUMMW-SCZZXKLOSA-N	168.236	2.432	0	30	AEAC	in-vitro
COc1cc(C)cc(C)c1[C@@H](C)N	82587936	VZPDIEBJRJRTHB-SECBINFHSA-N	179.263	2.332	0	30	AEAC	
CNC1CC(C(C)(C)C)C1	87199817	QZPFLLDEOOKPGS-UHFFFAOYSA-N	141.258	2.031	0	30	AEAC	
N[C@H]1CCCCC12CCCC2	34435883	KUODKTLZDFOEOB-VIFPVBQESA-N	153.269	2.448	0	30	AEAC	in-vitro
OCCc1csc2ccccc12	34751654	KROWMGNXBZCMQB-UHFFFAOYSA-N	178.256	2.436	0	30	AEAC	
Cc1ccc(C(=O)C(F)(F)F)[nH]1	39054944	ILQVJZHEUYGABZ-UHFFFAOYSA-N	177.125	2.068	0	30	AEAC	
CO[C@@H]1CCC(F)=C(F)C1	39088344	RAZOQXGUZMSLDE-RXMQYKEDSA-N	148.152	2.336	0	30	AEAC	
c1ccc(NC2CCC2)nc1	52211392	KSKJFXMOURMKPC-UHFFFAOYSA-N	148.209	2.046	0	30	AEAC	
OCC1(Cc2ccccc2)CC1	85037430	WKXMBZFFPAJMSV-UHFFFAOYSA-N	162.232	2.002	0	30	AEAC	
CC(=O)C1[C@H]2C=CC=C[C@H]1C=C2	100221025	UGJOWCPNNGDYNR-UWVGGRQHSA-N	160.216	2.120	0	30	AEAC	
COC(=O)C1=C[C@H]2CCC=CCC[C@H]12	142239676	GGHQOUBFMDLZOR-ZJUUUORDSA-N	192.258	2.462	0	30	AEAC	
CCc1ccc(C)c(CO)c1	203728630	ZKDHSKIFBOBZOH-UHFFFAOYSA-N	150.221	2.050	0	30	AEAC	
N[C@H]1CC2C[C@H]3CC1C[C@@H](C2)C3	238641978	ZZWMYCRPUQPNHH-SHGARLFGSA-N	165.280	2.160	0	30	AEAC	
CCCC[C@]1(C)CCC(=O)O1	5053122	ACJKPCSUVDMEPW-SECBINFHSA-N	156.225	2.272	0	30	AEAC	
c1ccc2c3c(ccc2c1)CCNC3	29337640	BNWUYMPBSBQTEX-UHFFFAOYSA-N	183.254	2.486	0	30	AEAC	
O=C(CF)c1ccc(F)cc1F	39054881	LEDMQAHXIMUXGU-UHFFFAOYSA-N	174.121	2.117	0	30	AEAC	
CCCCC[C@@H]1CCCC(=O)N1	137467015	LJASNBHPAKGHQK-SECBINFHSA-N	169.268	2.235	0	30	AEAC	
NNCc1cc(Cl)sc1Cl	236194382	SSFGBFBEIGVGLE-UHFFFAOYSA-N	197.090	2.018	0	30	AEAC	
CCc1ccc2occc(=O)c2c1	2573976	BTFKSYQTYZVFFF-UHFFFAOYSA-N	174.199	2.355	0	30	AEAC	
CC(=O)OCC[C@H]1CC=CCC1	33506434	HEYMGGRGEJTPBD-JTQLQIEISA-N	168.236	2.296	0	30	AEAC	
C[C@@H]1CC[C@@H](N)Cc2ccccc21	757069738	RSPMSUKGMDPSPN-MWLCHTKSSA-N	175.275	2.454	0	30	AEAC	
OC[C@H]1CCC[C@@H](C(F)(F)F)C1	84348656	ADWFXAOWIYRGPS-NKWVEPMBSA-N	182.185	2.347	0	30	AEAC	
CCOC(=O)c1ccc(CC)nc1C	95949923	IELXXQKKXGGFEH-UHFFFAOYSA-N	193.246	2.129	0	30	AEAC	
COc1ccc(/C=C/O)cc1	100130870	HLOZUROOXAWGSD-VOTSOKGWSA-N	150.177	2.224	0	30	AEAC	
CCO[C@@H](C(=O)O)C1CCCCC1	147870398	QOLYWZBRASBMKV-SECBINFHSA-N	186.251	2.056	0	30	AEAC	
CCCCCCC(=O)CC(=O)OC	2568189	SFOVMRZNFRWGGW-UHFFFAOYSA-N	186.251	2.089	0	30	AEAC	
FC(F)(F)CCNCC(F)(F)F	37855342	CUWCANDUJDTKTQ-UHFFFAOYSA-N	195.106	2.091	0	30	AEAC	in-vitro
CC(C)n1nc(C2CC2)cc1C(=O)O	71495075	IKEJIZWQQQXNDT-UHFFFAOYSA-N	194.234	2.040	0	30	AEAC	
C1=Cc2nc3ccccc3n2CN=C1	95923137	PEAFIEXSTKYFNO-UHFFFAOYSA-N	183.214	2.091	0	30	AEAC	
Cc1cccc([C@@]2(F)CCNC2)c1	107126953	DNIPLAIHBDOIMM-LLVKDONJSA-N	179.238	2.153	0	30	AEAC	in-vitro
O=C(O)[C@@H]1CCCCC12CC2	82407050	CQUFNDBJMZAWIE-ZETCQYMHSA-N	154.209	2.041	0	30	AEAC	
C[C@]1(CO)CCCc2ccccc21	84670817	BVOXKRPQUJYDDZ-GFCCVEGCSA-N	176.259	2.273	0	30	AEAC	
Cc1cc(Cl)c(N)cc1[N+](=O)[O-]	149335104	XYGMPRCMGJKLBC-UHFFFAOYSA-N	186.598	2.139	0	30	AEAC	
OCCC[C@@H]1C=CCCC1	196243684	SULXKJHFQFLJOY-SECBINFHSA-N	140.226	2.115	0	30	AEAC	
CC/C=C/[C@@H]1[C@@H](C(=O)OC)C1(C)C	59441015	BCWAUVRPZWCDFQ-BXELRRQVSA-N	182.263	2.398	0	30	AEAC	
CSc1cc(C(C)(C)C)n[nH]1	4301769	DXZIRUOMQMUUFL-UHFFFAOYSA-N	170.281	2.429	0	30	AEAC	
O=C(O)C(F)(F)c1ccccc1F	52887824	MEUKKMRCOPFQAQ-UHFFFAOYSA-N	190.120	2.002	0	30	AEAC	in-vitro
CCONCC1CCCCC1	70267601	OWSKYYMCKRWOEA-UHFFFAOYSA-N	157.257	2.108	0	30	AEAC	
O=C1CC[C@H](c2cncc(F)c2)C1	70738108	WFGPIEWLJXUTNQ-ZETCQYMHSA-N	179.194	2.057	0	30	AEAC	
Nc1csc(C(F)(F)F)c1	82044012	FADIWFQRBAFKOU-UHFFFAOYSA-N	167.155	2.349	0	30	AEAC	
CCCCOC(=O)C=C(C)C	2584564	IJZWZSGPEJOCHI-UHFFFAOYSA-N	156.225	2.296	0	30	AEAC	
C=CC(=O)O[C@@H](C)CC(C)C	5441933	BVDBXCXQMHBGQM-QMMMGPOBSA-N	156.225	2.150	0	30	AEAC	
CC[C@@]1(C)Oc2ccc(O)cc2O1	39259152	QTHULOBFIKUNPU-JTQLQIEISA-N	180.203	2.290	0	30	AEAC	
C[C@H](N)CSc1ccccc1	6020925	YAUHFKDKQAMMJE-QMMMGPOBSA-N	167.277	2.126	0	30	AEAC	
CC1(C)C[C@@H]2CCC(=O)[C@@H]2C1	33952441	HTCXXOQBBXKJIN-JGVFFNPUSA-N	152.237	2.402	0	30	AEAC	
Cc1ccc2c(c1)CC(=S)N2C	34153389	WSFKMMIGMRNGOX-UHFFFAOYSA-N	177.272	2.315	0	30	AEAC	in-vitro
C[C@@H]1CCCC[C@H]1CCN	40541327	BXKLFCREVJPUJY-BDAKNGLRSA-N	141.258	2.162	0	30	AEAC	in-vitro
CC(C)(C)c1ncsc1N	50308050	XVKBPZPWNOQYQD-UHFFFAOYSA-N	156.254	2.023	0	30	AEAC	
CC(C)(C)O[C@@H]1CCCC[C@H]1O	5353788	ZJLNOFGIRHSFLR-RKDXNWHRSA-N	172.268	2.105	0	30	AEAC	
Cc1ccc2c(c1)C[C@H](C)NC2	11597035	ALLPRVVGAJZNQT-VIFPVBQESA-N	161.248	2.029	0	30	AEAC	
CSCc1nc(C)c(C)nc1C	39114346	FUDCPZZFJNUELV-UHFFFAOYSA-N	182.292	2.265	0	30	AEAC	
C[C@H](O)Cc1cccc(Cl)c1F	96300530	OPRVPOVVXYTGDM-LURJTMIESA-N	188.629	2.402	0	30	AEAC	in-vitro
CC1=CC[C@@H](C(C)C)[C@H](O)C1	14588938	UDQXLNRIDGDFAR-VHSXEESVSA-N	154.253	2.360	0	30	AEAC	endogenous,in-man
Cc1cccnc1NCC(F)(F)F	51040869	DADIFWWQUBOKIO-UHFFFAOYSA-N	190.168	2.364	0	30	AEAC	in-vitro
CCN[C@@H](C)c1ccc(Cl)cn1	87286251	JPTPELFZMIAWNJ-ZETCQYMHSA-N	184.670	2.406	0	30	AEAC	
Fc1ccccc1Cc1c[nH]cn1	104397279	NEPNPHXNOIRMIY-UHFFFAOYSA-N	176.194	2.140	0	30	AEAC	
Cc1cccc2c1CC(=O)CC2	33690081	QQZGDROMFGJFHQ-UHFFFAOYSA-N	160.216	2.053	0	30	AEAC	
CO[C@H](c1ccc(Cl)cc1)[C@H](C)N	42947872	UDYBNDPRKUCJKP-XVKPBYJWSA-N	199.681	2.375	0	30	AEAC	in-vitro
CC1(C)CN[C@@H]1c1cccs1	218745916	YUPMHWFZXSTMLO-MRVPVSSYSA-N	167.277	2.419	0	30	AEAC	in-vitro
N[C@@H](CF)Cc1ccc(Cl)cc1	6092946	BXLICFUSUZPSHT-SECBINFHSA-N	187.645	2.179	0	30	AEAC	
CCC[C@@H](C)[C@H](C)NCC	37949485	LYDYDXSIASJTLD-BDAKNGLRSA-N	143.274	2.421	0	30	AEAC	in-vitro
C[C@H]1C[C@]1(C(=O)O)c1cccs1	76606822	GRFWHJWJLGGMAR-IMTBSYHQSA-N	182.244	2.110	0	30	AEAC	
CN[C@H]1CCC[C@@H](C(F)(F)F)C1	82862734	AFGLZEFLNIDAPY-RQJHMYQMSA-N	181.201	2.327	0	30	AEAC	
Cc1ccc2c(CO)cccc2n1	196179144	LONKUCWJTKMRIJ-UHFFFAOYSA-N	173.215	2.036	0	30	AEAC	
CN1CCC(/C=C/c2cccs2)=N1	172680	YGURVARSHXBYQV-SNAWJCMRSA-N	192.287	2.453	0	30	AEAC	
Cc1cc2ccncc2cc1O	224991243	ACTSOENIIQFESR-UHFFFAOYSA-N	159.188	2.249	0	30	AEAC	
CC(C)(F)C(=O)C(C)(C)F	39125611	BXRHFIWZEMIFMU-UHFFFAOYSA-N	150.168	2.052	0	30	AEAC	
CC(C)N[C@H]1CCC[C@@H]1C	70826770	ODAOCOYYEIRELX-IUCAKERBSA-N	141.258	2.173	0	30	AEAC	
CCC[C@H]1CCC[C@H]1CN	87939758	RLINEUMGGGQCKP-IUCAKERBSA-N	141.258	2.162	0	30	AEAC	
Cn1cc(-c2ccccc2)sc1=O	196482146	WTINJWHSEGSXDH-UHFFFAOYSA-N	191.255	2.114	0	30	AEAC	
Cc1cc(Cl)ccc1OC[C@@H](C)N	31897757	XJFIDLVKRPNXDR-MRVPVSSYSA-N	199.681	2.374	0	30	AEAC	
CNC[C@@H]1CCCc2sc(C)nc21	39340295	YMPQTOGHEILJPC-QMMMGPOBSA-N	196.319	2.091	0	30	AEAC	in-vitro
c1cncc(CCC2CCNCC2)c1	88613737	ZBGGTPZQCAWJHO-UHFFFAOYSA-N	190.290	2.014	0	30	AEAC	
C[C@H](N)[C@H]1CCCC[C@@H]1C	227201369	KLYXVEVQBRCEKX-CIUDSAMLSA-N	141.258	2.160	0	30	AEAC	
CC(C)CC(=O)N1CCCCC1	5497473	BCVHFAJWGDZJSA-UHFFFAOYSA-N	169.268	2.045	0	30	AEAC	
CCCCC[C@@H](CCF)NC(C)=O	39128529	UATDQFWTDLOMGC-JTQLQIEISA-N	189.274	2.431	0	30	AEAC	
OC1(c2ccc(Cl)cc2)CC1	54346788	IITYGCJPZRPVET-UHFFFAOYSA-N	168.623	2.321	0	30	AEAC	in-vitro
Clc1cc2c(cn1)CCCN2	95762332	BSEZNDYKIPLRQN-UHFFFAOYSA-N	168.627	2.093	0	30	AEAC	
C[C@H](F)c1ccc(C(=O)O)cc1	107265619	APTIEBMILUDOJX-LURJTMIESA-N	168.167	2.415	0	30	AEAC	
Fc1cc(F)c(Br)cn1	238597900	AXOIBPXBTQZCMC-UHFFFAOYSA-N	193.978	2.122	0	30	AEAC	
COc1ccc(F)cc1[C@H](N)C1CC1	3739172	GLUHGARBBUHEIB-LLVKDONJSA-N	195.237	2.244	0	30	AEAC	
CCOC1(OCC)CCCC1	5858633	QJKUIUCQENFWSS-UHFFFAOYSA-N	158.241	2.330	0	30	AEAC	in-vitro
CCOc1cccc(CN(C)C)c1	95932216	KOOKZYKPFIUHRN-UHFFFAOYSA-N	179.263	2.147	0	30	AEAC	
Cc1cc(F)c(O)cc1Cl	147378267	MFRDDJNNRQVJHD-UHFFFAOYSA-N	160.575	2.493	0	30	AEAC	
COc1ccc2c(c1)C[C@@H](C)N=C2C	95347787	DXZAMPLVUDTVSM-MRVPVSSYSA-N	189.258	2.449	0	30	AEAC	in-vitro
COC(=O)Cc1cc(C)cc(C)c1	117387493	LUGVRYYQNXFPDM-UHFFFAOYSA-N	178.231	2.019	0	30	AEAC	in-vitro
O=C1CCC[C@H](C(F)F)CC1	238852875	HOCQEHOIWWNIAJ-LURJTMIESA-N	162.179	2.401	0	30	AEAC	in-vitro
C1=Cc2cc3oncc3cc2C1	39113008	QVFWKSMADIBXMK-UHFFFAOYSA-N	157.172	2.397	0	30	AEAC	
CON[C@H]1CCCOc2ccccc21	78210680	XKGRWFMQDBHYOC-JTQLQIEISA-N	193.246	2.051	0	30	AEAC	in-vitro
Cc1ccsc1S	101473474	SSDNOCNXOSFLRY-UHFFFAOYSA-N	130.237	2.345	0	30	AEAC	
CC/C=C/C[C@H](C)C(=O)O	104713951	NUHAKIFIYVDQPW-KPJROHGDSA-N	142.198	2.063	0	30	AEAC	
N[C@@H]1C[C@H]2c3ccccc3CC[C@H]12	227347412	UANQESWAKZVQQR-SDDRHHMPSA-N	173.259	2.064	0	30	AEAC	
N[C@H]1C[C@H](c2ccc(F)cc2)C1	238850635	CFLMANZBPHTXSM-CZMCAQCFSA-N	165.211	2.030	0	30	AEAC	
C/C=C(\O)CCC	100065118	SPWMFXSIAMGJPC-XQRVVYSFSA-N	100.161	2.248	0	30	AEAC	
FC(F)(F)[C@H]1CCNCC12CCC2	238850861	DBAQCURGWZIETB-ZETCQYMHSA-N	193.212	2.329	0	30	AEAC	in-vitro
CC(=O)c1c(C)coc1C	4975193	LNBHNHANEHGMAQ-UHFFFAOYSA-N	138.166	2.099	0	30	AEAC	
Nc1ccc(Cl)c(S)c1	35530332	SBTNBOPVNUUAQJ-UHFFFAOYSA-N	159.641	2.211	0	30	AEAC	in-vitro
O=C(C(F)(F)F)[C@@]12C=C[C@@H](CC1)C2	39055036	OSYQIOQVNCATOM-XPUUQOCRSA-N	190.164	2.474	0	30	AEAC	
CCNc1nc2cccnc2s1	128806	RWSFBSWRFBRXDY-UHFFFAOYSA-N	179.248	2.123	0	30	AEAC	
Cc1cc(C)c2c(CCN)c[nH]c2c1	34515261	KUTKNMMYXYNNOX-UHFFFAOYSA-N	188.274	2.286	0	30	AEAC	
C[C@]1(Cl)C(=O)O[C@H]2CCCC[C@@H]21	38652001	CBIKLWCRTLLKFI-ACLDMZEESA-N	188.654	2.100	0	30	AEAC	
C=CC(=O)N[C@H](C)C[C@@H](C)CC	83865419	OUINFQIUQSHRHE-DTWKUNHWSA-N	169.268	2.113	0	30	AEAC	
C=CO[C@H](O)CCCCC	96328829	HIHSUGQNHLMGGK-QMMMGPOBSA-N	144.214	2.045	0	30	AEAC	
CCCc1cc(F)ccc1CN	722356351	IBYDQJRMOPWGSY-UHFFFAOYSA-N	167.227	2.237	0	30	AEAC	
CC(C)=CCC[C@@H](C)N	2015557	LINQVIAARQIDQJ-MRVPVSSYSA-N	127.231	2.080	0	30	AEAC	in-vitro
CCNCCCc1ccc(OC)cc1	36947828	QAFBCCGDOZBQKA-UHFFFAOYSA-N	193.290	2.237	0	30	AEAC	
Nc1ncc(Cc2cccs2)s1	84942711	LUVCQVSFYRYSGX-UHFFFAOYSA-N	196.300	2.378	0	30	AEAC	
C[S@](=O)Cc1ccc(Cl)cc1	90486674	OYNKDWZZTONUIY-LLVKDONJSA-N	188.679	2.219	0	30	AEAC	
OCC1CC2(C1)CC1(CCC1)C2	238702438	VQQUVBVSWFSWOB-UHFFFAOYSA-N	166.264	2.339	0	30	AEAC	
CCCCNC(=O)CCCC	5458042	PKOPLDUHARSIKV-UHFFFAOYSA-N	157.257	2.093	0	30	AEAC	
CCC/C=C/C(=O)OCCC	5460786	YYHOZECIUCTJDJ-VOTSOKGWSA-N	156.225	2.296	0	30	AEAC	
CNc1ccc2[nH]ccc2c1	82710755	UTIPTKYYZQIJLI-UHFFFAOYSA-N	146.193	2.210	0	30	AEAC	
O=C(O)[C@H]1CCCC[C@H]1C1CC1	87926497	ZXHSRQGZABKQQZ-IUCAKERBSA-N	168.236	2.287	0	30	AEAC	
C[C@H](C[C@H]1C=CCC1)N(C)C	1996491	RRBUJMKAFHUPIE-ZJUUUORDSA-N	153.269	2.293	0	30	AEAC	
CC(=O)N1C=C(C)c2ccccc2C1	39126037	ZQLPBEGWELOEND-UHFFFAOYSA-N	187.242	2.410	0	30	AEAC	
CC[C@@H](NC(C)=O)C1CCCCC1	45820125	NOVCSWJRPZZNPD-LLVKDONJSA-N	183.295	2.481	0	30	AEAC	
CCO[C@H]1CCc2ccccc2O1	85221848	RPALXIFLOLAXEQ-LLVKDONJSA-N	178.231	2.374	0	30	AEAC	in-vitro
Cc1ccc2occ(O)c2c1	200904853	QSHSWEPLQGJFBP-UHFFFAOYSA-N	148.161	2.447	0	30	AEAC	
CC(=O)C1CC(C)(C)C1	223800696	JPRAZNAXUBVXFT-UHFFFAOYSA-N	126.199	2.012	0	30	AEAC	
N[C@@H]1C[C@H]2c3ccccc3CC[C@@H]12	225167021	UANQESWAKZVQQR-GRYCIOLGSA-N	173.259	2.064	0	30	AEAC	
O=Cc1ccc(-c2ccco2)cn1	12370512	GUIKMKZMLLANPU-UHFFFAOYSA-N	173.171	2.154	0	30	AEAC	in-vitro
c1csc([C@H]2CCCNC2)c1	20417634	ZRTROWVOYFUWEZ-QMMMGPOBSA-N	167.277	2.215	0	30	AEAC	
CCCCc1nc(C)c(C)[nH]1	39132617	JYBLQBKTEAJZGV-UHFFFAOYSA-N	152.241	2.369	0	30	AEAC	
CC[C@@H](N)Cn1ccc2ccccc21	58014617	OFPWLJSJUHIBSQ-LLVKDONJSA-N	188.274	2.379	0	30	AEAC	
NC[C@H]1Cc2ccc(Cl)cc2C1	84767820	AVYPDGWTHSMXQT-ZETCQYMHSA-N	181.666	2.014	0	30	AEAC	
COC(=O)[C@@H](C)c1cc(C)cc(F)c1	86692584	QQQRZMQRASMLRI-QMMMGPOBSA-N	196.221	2.411	0	30	AEAC	
C=Cc1nccc(C)c1C	144964828	BQSNBIWMDNQYBB-UHFFFAOYSA-N	133.194	2.341	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@@]1(C)O	256507415	LZVLXBZBYFFUDV-QUHKTUSISA-N	180.291	2.440	0	30	AEAC	
COC(/C=C/c1ccccc1)OC	2037895	MBAOABFNWSOOLU-CMDGGOBGSA-N	178.231	2.319	0	30	AEAC	
C[C@@H](N)COc1ccccc1Cl	11849665	HWFUWQBNSLHMRS-SSDOTTSWSA-N	185.654	2.066	0	30	AEAC	
C/C=C/c1ccncc1	25489416	PWZRAFPNQSAEBD-NSCUHMNNSA-N	119.167	2.115	0	30	AEAC	
Cc1cc(OC(F)F)cc(C)n1	47203322	PFGPIPAZUSGKQH-UHFFFAOYSA-N	173.162	2.300	0	30	AEAC	
O=C(O)C(C1CCC1)C1CCC1	84250333	WLPRLHKATMVZNK-UHFFFAOYSA-N	168.236	2.287	0	30	AEAC	in-vitro
CSC(=O)OC(C)(C)C	1586812	PLJMFAMJFJGOHB-UHFFFAOYSA-N	148.227	2.285	0	30	AEAC	
C[C@@H]1C=Cc2ccccc2[C@@H]1O	39060392	PVRGMTGDVJIXGL-LDYMZIIASA-N	160.216	2.383	0	30	AEAC	
COC(=S)N(C(C)C)C(C)C	39124601	JDHKPDJLHKBIRQ-UHFFFAOYSA-N	175.297	2.037	0	30	AEAC	
CC(=O)Nc1ccc2c(c1)NCCC2	39126180	RVKDUPQPVPWATD-UHFFFAOYSA-N	190.246	2.003	0	30	AEAC	
CN1CC[C@H]2CCCC[C@@H]2C1	39437197	MMCXKYPKYQMCRM-NXEZZACHSA-N	153.269	2.128	0	30	AEAC	
OCCN1CCC2(CCCCC2)CC1	61821108	VACBAZWHUAEDHW-UHFFFAOYSA-N	197.322	2.025	0	30	AEAC	
C[C@H](N)c1coc2ccccc12	82405087	IMDAWZCPOGRWLC-ZETCQYMHSA-N	161.204	2.453	0	30	AEAC	in-vitro
O=C(CC(=O)C1CCC1)C1CCC1	725258404	PLCBJEVJEIODNM-UHFFFAOYSA-N	180.247	2.115	0	30	AEAC	
CC[C@](C)(O)c1nc2ccccc2[nH]1	5386369	CBPQXTXPILTUNH-NSHDSACASA-N	190.246	2.180	0	30	AEAC	
CCOCC(=O)c1ccccc1F	37346798	SGUUVILZACTDQN-UHFFFAOYSA-N	182.194	2.045	0	30	AEAC	
FC(F)(F)c1ccco1	39283345	JNYRNWKNBRPKJH-UHFFFAOYSA-N	136.072	2.298	0	30	AEAC	
CCC1(CC)CCCNC1	39397625	VDUWZZPSIPFMAC-UHFFFAOYSA-N	141.258	2.176	0	30	AEAC	
CN[C@@H]1CCCCC1(C)C	78730766	OEZSPPHTMUCRPH-MRVPVSSYSA-N	141.258	2.175	0	30	AEAC	
CNCc1coc2cc(F)cc(F)c12	84062021	IHWZYKBXZRVFJH-UHFFFAOYSA-N	197.184	2.430	0	30	AEAC	
N[C@H]1CCCc2ncc(Cl)cc21	238590656	AYZKESMENVYKFK-QMMMGPOBSA-N	182.654	2.071	0	30	AEAC	
Fc1ccc([C@H]2NCC2(F)F)cc1	2265385007	PCNGNDGINHOPCT-MRVPVSSYSA-N	187.164	2.105	0	30	AEAC	
CN1CCC[C@@H]1COc1ccccc1	26382968	GXHUWYAGVDTPAX-LLVKDONJSA-N	191.274	2.160	0	30	AEAC	
CCCCc1cnc(C)nc1	39053021	FFCLNNXINWIMGR-UHFFFAOYSA-N	150.225	2.128	0	30	AEAC	
CO[C@@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	256080809	SIARUXURUGLXOZ-DAWVFNFOSA-N	164.248	2.234	0	30	AEAC	
CCc1c(N)cnn1C(CC)CC	85634719	ZYRMPGFMFDNBFG-UHFFFAOYSA-N	181.283	2.389	0	30	AEAC	in-vitro
COC(=O)[C@@H]1CSc2ccccc21	32172214	WQSWAMIVBYEOJS-MRVPVSSYSA-N	194.255	2.049	0	30	AEAC	in-vitro
CC[C@H](N)CCCC(F)(F)F	44400571	CVLHQGYNBVJTJY-LURJTMIESA-N	169.190	2.456	0	30	AEAC	
CCc1c(O)cccc1F	95711040	RKGDLMYQJXITEB-UHFFFAOYSA-N	140.157	2.094	0	30	AEAC	
CC1(N)[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2	2265340053	ISCRIAGJXHTUGT-XICIVTQQSA-N	165.280	2.160	0	30	AEAC	
CCCCCC#C/C=C/C(=O)O	38634515	LHIWBBKVOUBCLM-CMDGGOBGSA-N	166.220	2.211	0	30	AEAC	
c1ccc([C@@H]2C[C@@H]3CNC[C@H]32)cc1	222972110	ZEICVRUUVHTYRQ-GRYCIOLGSA-N	173.259	2.010	0	30	AEAC	
CN(N)c1cccc2ccccc12	1679169	KRUPDZONJCRPGW-UHFFFAOYSA-N	172.231	2.150	0	30	AEAC	
CC(=O)OC1(C)CCCCC1	5161175	VVDZWMOQABVVHC-UHFFFAOYSA-N	156.225	2.272	0	30	AEAC	
C[C@H]1CCc2cc(O)ccc21	5752048	QQXFYUUHGOSPMF-ZETCQYMHSA-N	148.205	2.442	0	30	AEAC	
COC1=CCc2ccc(OC)cc2C1	39204281	IOGBFSVJJDLDQS-UHFFFAOYSA-N	190.242	2.324	0	30	AEAC	
C[C@@]1(CN)CCCc2ccccc21	54637414	SUIXJECFFZGKML-LBPRGKRZSA-N	175.275	2.239	0	30	AEAC	
Nc1ncccc1Nc1ccccc1	139677652	OZNGVLQCUAHHOJ-UHFFFAOYSA-N	185.230	2.407	0	30	AEAC	
OCCCCCC(F)(F)F	2581445	KQJFLYJMTLQJEW-UHFFFAOYSA-N	156.147	2.101	0	30	AEAC	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1N	4481665	RBMUAGDCCJDQLE-AEJSXWLSSA-N	155.285	2.406	0	30	AEAC	
CCN(CC)c1ccccc1C(=O)O	13346774	SESPVZIVLFVTDB-UHFFFAOYSA-N	193.246	2.231	0	30	AEAC	
C/C=C/C[C@@H](CC)C(=O)O	35854864	DVGJCXKMICUSPU-OHCKJTPYSA-N	142.198	2.063	0	30	AEAC	
ONCc1cccc2ccccc12	59668520	MPCXCHXFWBBRME-UHFFFAOYSA-N	173.215	2.319	0	30	AEAC	in-vitro
CC/C=C\CC[C@@H](C)O	33953299	LZHHQGKEJNRBAZ-PULIVWKDSA-N	128.215	2.114	0	30	AEAC	
Cc1nc2cc3c(cc2[nH]1)CCC3	59019974	PIEKBNUTOAYLCQ-UHFFFAOYSA-N	172.231	2.360	0	30	AEAC	
CC1=N[C@H]2[C@H](C)C[C@@H](C)[C@H]2N=C1C	215961879	DXAPDPKCNTZGKA-CCXSFMJYSA-N	178.279	2.335	0	30	AEAC	
Cc1cc2c(Cl)ncnc2o1	95760974	SGADWDZEFVJPHP-UHFFFAOYSA-N	168.583	2.185	0	30	AEAC	
C[C@@H]1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]1C2(C)C	100127480	GTLIZHGJEKYQFS-VCQFTWBDSA-N	152.237	2.066	0	30	AEAC	
Cc1ccc(-n2nccc2F)cc1	950757411	ZSEWBFYEZPWPSF-UHFFFAOYSA-N	176.194	2.320	0	30	AEAC	
CC[C@H](C)c1cc(N)ccc1O	59914577	JUSBZKRCCQLICT-ZETCQYMHSA-N	165.236	2.488	0	30	AEAC	
CONC[C@@H]1CCCc2ccccc21	78642920	KCMZSRFLZZEHBE-NSHDSACASA-N	191.274	2.258	0	30	AEAC	
CNc1ccc2cc[nH]c2c1	98095516	UEESXYFZHDVDQK-UHFFFAOYSA-N	146.193	2.210	0	30	AEAC	in-vitro
C/C=C/COC(=O)[C@H](C)CC	38648381	ODIRHDSCHYCWHY-YZCDNWJKSA-N	156.225	2.152	0	30	AEAC	
CC(C)[C@H]1CCC(=O)C1	39248350	PYAUPTMCTBUIGA-ZETCQYMHSA-N	126.199	2.012	0	30	AEAC	in-vitro
CCCc1nc2c(nc1C)CCC2	45814381	KPCPUDJTMLNINI-UHFFFAOYSA-N	176.263	2.226	0	30	AEAC	
C[C@@H](N)c1ccc2ccn(C)c2c1	82399330	LGONSSKVZPJXKT-MRVPVSSYSA-N	174.247	2.198	0	30	AEAC	
C=CC(=O)N[C@@H](C)C[C@H](C)CC	83865420	OUINFQIUQSHRHE-BDAKNGLRSA-N	169.268	2.113	0	30	AEAC	
O=C(O)CC(F)(F)c1ccccc1	84305721	RQWQHUMEKKWWMN-UHFFFAOYSA-N	186.157	2.253	0	30	AEAC	
N[C@H]1C[C@@H](F)c2ccccc21	95347643	GPDPGXZINRVZAJ-BDAKNGLRSA-N	151.184	2.101	0	30	AEAC	
CSc1cccc(N(C)C)c1	96330862	OTIDSYZPXOTMOC-UHFFFAOYSA-N	167.277	2.475	0	30	AEAC	
CN[C@H](C)c1ncccc1Cl	229292040	BWPYPVXGCJVRMG-ZCFIWIBFSA-N	170.643	2.015	0	30	AEAC	
COc1cc(C)c(O)c(Cl)c1	238370045	XHHDKHCGMWEGGY-UHFFFAOYSA-N	172.611	2.363	0	30	AEAC	
Cc1cc(O)cc(C(F)(F)F)n1	306213392	ZQALPDQEXDWADB-UHFFFAOYSA-N	177.125	2.114	0	30	AEAC	
CCCCc1cc(C(C)=O)no1	39072076	TVZRZCNLHLDBTF-UHFFFAOYSA-N	167.208	2.220	0	30	AEAC	
CCCCCC[C@@H](O)C1CCNCC1	87650302	GWJDKOYBXKDYTJ-GFCCVEGCSA-N	199.338	2.317	0	30	AEAC	
CN[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C	136709109	KUNCCMAQTBTWDW-AATLWQCWSA-N	167.296	2.277	0	30	AEAC	
NCCc1csc2ccc(O)cc12	2019867	ONTWCYDBNXHETF-UHFFFAOYSA-N	193.271	2.108	0	30	AEAC	in-vitro
CC(=O)N1CCC2(CCCCC2)C1	34268687	FHFHJCMWCPQJLQ-UHFFFAOYSA-N	181.279	2.189	0	30	AEAC	
COC(=O)[C@@H]1CC=C(Cl)CC1	34283330	AXGMDZQLJZXOJK-ZCFIWIBFSA-N	174.627	2.082	0	30	AEAC	in-vitro
CCC(CC)(CN)c1ccccn1	83964007	GRJGRXKZKRNQOY-UHFFFAOYSA-N	178.279	2.098	0	30	AEAC	
CC[C@@H](C)COC(=S)S	5922174	YGKSLABRXAPYTI-RXMQYKEDSA-N	164.295	2.264	0	30	AEAC	
CC(F)=C(F)F	71611191	LNGDLROYEAUMEQ-UHFFFAOYSA-N	96.051	2.084	0	30	AEAC	
O=C1CC=CC2(CCCC2)C1	39111465	DVRCSPMPHJUHJP-UHFFFAOYSA-N	150.221	2.466	0	30	AEAC	
CCc1ccc2nc(C)[nH]c2c1	62152732	JIIPEJSYISRQCY-UHFFFAOYSA-N	160.220	2.434	0	30	AEAC	
O[C@H](c1ccccc1)c1nccs1	32231568	XHPLEXYGTGYCCO-SECBINFHSA-N	191.255	2.225	0	30	AEAC	in-vitro
NC(=S)C1(c2ccccc2)CC1	35070158	LBHVAPBTHOCEEZ-UHFFFAOYSA-N	177.272	2.004	0	30	AEAC	
CC(C)(C)OC(=O)CSC1CC1	238860516	ZPNQFKHRZUXPCU-UHFFFAOYSA-N	188.292	2.224	0	30	AEAC	
C[C@H]1CC(C2CC2)C[C@H](C)N1	306337444	HOMZUYDPSFWKKU-YUMQZZPRSA-N	153.269	2.173	0	30	AEAC	
CC(C)(C)CC(=O)NC(C)(C)C	162387	CMRASKBYBRCSJM-UHFFFAOYSA-N	171.284	2.337	0	30	AEAC	
CCCCCC1OCCCO1	5511301	SMUIAOJZCSQUSN-UHFFFAOYSA-N	158.241	2.330	0	30	AEAC	
CCCNc1nc(Cl)ncc1C	34540909	PTNNIYOLVABTHL-UHFFFAOYSA-N	185.658	2.260	0	30	AEAC	
O=C1CCCC[C@@H]1[C@@H]1CCCCO1	39148026	LHFVBLSVRNCRIM-ONGXEEELSA-N	182.263	2.315	0	30	AEAC	
N[C@@H]1CC[C@H](c2ccccc2F)C1	58519354	CQMMRSCAQIXNTN-DTWKUNHWSA-N	179.238	2.421	0	30	AEAC	in-vitro
Cc1cc(N)c2cc[nH]c2c1	14984634	JGZBDXTVJJTZOR-UHFFFAOYSA-N	146.193	2.059	0	30	AEAC	in-vitro
Cc1cnc2ncc(C)cc2c1	32197248	MHFULTGMHKWZEJ-UHFFFAOYSA-N	158.204	2.247	0	30	AEAC	
NNc1nc2cccc(Cl)c2s1	45237647	IRTHAFQSCWGAOP-UHFFFAOYSA-N	199.666	2.235	0	30	AEAC	
CC(C)C1(CN)CCCC1	82838655	PLLVOCSEFVPHBM-UHFFFAOYSA-N	141.258	2.162	0	30	AEAC	
CC(=O)CCCC(F)(F)F	86352449	JEFZBEYZGIMZKV-UHFFFAOYSA-N	154.131	2.308	0	30	AEAC	in-vitro
c1cc2c3c(c1)CCN[C@H]3CCC2	20397829	UFYXYAUXXUEPQM-NSHDSACASA-N	173.259	2.210	0	30	AEAC	
OC[C@@H]1CCC=CCCC1	33841468	UOZVYEMGCKZCNC-SECBINFHSA-N	140.226	2.115	0	30	AEAC	
CC1=NC(C)(C)CCC1	39095842	SFYJEAZZQIBMIW-UHFFFAOYSA-N	125.215	2.410	0	30	AEAC	
C[C@@H](N)c1cc2ccccc2n1C	83272270	XYMCJXGZRAPBPQ-MRVPVSSYSA-N	174.247	2.198	0	30	AEAC	
Nc1nocc1-c1ccc(F)cc1F	85279050	NRQHTIHRRZGPDD-UHFFFAOYSA-N	196.156	2.202	0	30	AEAC	
Brc1nc(C2CC2)co1	230399453	AUFHUYMPMSRIJH-UHFFFAOYSA-N	188.024	2.315	0	30	AEAC	
C[n+]1ccccc1C=Cc1ccco1	2265233858	QQEQPEHSGBXCPX-UHFFFAOYSA-N	186.234	2.275	0	30	AEAC	
CC(C)c1ccc(C=O)cc1O	14485552	AAHPQRUIQYEFLD-UHFFFAOYSA-N	164.204	2.328	0	30	AEAC	
COc1ccc(F)c2cc[nH]c12	14986069	MCUHJHBCMVCIMA-UHFFFAOYSA-N	165.167	2.316	0	30	AEAC	
Clc1ccc2c(c1)CCNCC2	28136570	ZJIUEDYXZUIMNV-UHFFFAOYSA-N	181.666	2.028	0	30	AEAC	
OC1C[C@H]2CCCCC[C@@H]2C1	39059520	HDGFYCWYJLZXGR-RKDXNWHRSA-N	154.253	2.338	0	30	AEAC	
Fc1ccc([C@@H]2CCCNC2)cc1F	44135468	XFGMGVZQXXIXGX-SECBINFHSA-N	197.228	2.432	0	30	AEAC	
CC[C@H](C)NCC(C)C	19881938	DVFVBAPHBZWJFX-QMMMGPOBSA-N	129.247	2.031	0	30	AEAC	
CC(=O)c1sc(C)c(C)c1N	39072583	IJEFQXHTHWVGTE-UHFFFAOYSA-N	169.249	2.150	0	30	AEAC	
O=C1CC[C@@H]1c1ccc(F)cc1	238597286	BCKGUSIIZVZZPN-SECBINFHSA-N	164.179	2.272	0	30	AEAC	
O=C(Cc1ccccc1)C(F)F	38125390	CJPOIBCUEWKMHM-UHFFFAOYSA-N	170.158	2.063	0	30	AEAC	
O=C(O)[C@H]1C[C@H](c2ccccc2)C1	144687932	KOSJHQBPJQYNTB-AOOOYVTPSA-N	176.215	2.265	0	30	AEAC	
Cc1c(Cl)ccc2c1CNCC2	212965763	HOWCTDLHUWDSAG-UHFFFAOYSA-N	181.666	2.294	0	30	AEAC	
CC1(C)NC[C@@H](c2ccccc2)O1	21300643	WADRXVPBDAHDJK-JTQLQIEISA-N	177.247	2.084	0	30	AEAC	
COc1ccc2c(c1)NC[C@@H]2C	71486318	JYSQQJBROFAVMH-ZETCQYMHSA-N	163.220	2.224	0	30	AEAC	
NC[C@@H]1CCCCCC1(F)F	213845268	BISKPJUDIGNLED-ZETCQYMHSA-N	163.211	2.161	0	30	AEAC	
CCN[C@@H](C)Cc1ccccc1F	37468692	NIWYLNFSJJLYHU-VIFPVBQESA-N	181.254	2.366	0	30	AEAC	
CC(=O)O[C@H]1CC[C@H](C)CC1	146768218	VJBFCCCTSQEGMH-OTSSQURYSA-N	156.225	2.128	0	30	AEAC	
c1csc([C@]23CC[C@H]2CCN3)c1	334163807	IBLLYMPPCVFDPO-WPRPVWTQSA-N	179.288	2.347	0	30	AEAC	
NCC1(CN)CCCCCCCCC1	82053106	DYQOMIKIDJRWQC-UHFFFAOYSA-N	198.354	2.415	0	30	AEAC	
CSc1ccc([S@@](C)=O)cc1	206850573	MPSHFDFKCWGRAP-LLVKDONJSA-N	186.301	2.146	0	30	AEAC	
N[C@@H]1CCCC12CCCC2	34435886	OHSZGDISGPXXHR-MRVPVSSYSA-N	139.242	2.058	0	30	AEAC	
COc1cc(C)nc2c(O)cccc12	82788904	ZLQTWPZVBKRULK-UHFFFAOYSA-N	189.214	2.257	0	30	AEAC	
Cc1cc(O)c(N)cc1C(F)(F)F	306254186	LCEQNOAKJLOSJA-UHFFFAOYSA-N	191.152	2.302	0	30	AEAC	
CCC(CC)(CO)C(F)(F)F	407979519	GFYKMMXMUVFSDE-UHFFFAOYSA-N	170.174	2.347	0	30	AEAC	
C[S@@](=N)(=O)C1CCC(F)(F)CC1	616569738	WOZXHMBDDGLAMJ-GFCCVEGCSA-N	197.250	2.241	0	30	AEAC	
CC[C@@H]1C(=O)O[C@H]2CCCC[C@H]21	5954578	WUEULGLRESFOFL-CIUDSAMLSA-N	168.236	2.128	0	30	AEAC	
N[C@H]1CCCC12CCCC2	34435884	OHSZGDISGPXXHR-QMMMGPOBSA-N	139.242	2.058	0	30	AEAC	
c1cc2[nH]c3ccsc3n2c1	39081732	NSACDCPGEKLKKZ-UHFFFAOYSA-N	162.217	2.482	0	30	AEAC	
CC(=S)N1CCCC[C@H]1C	39124556	WDOBKRXGMUSZHT-SSDOTTSWSA-N	157.282	2.208	0	30	AEAC	
COc1ccc2c(c1)C[C@H](C)N=C2C	95347788	DXZAMPLVUDTVSM-QMMMGPOBSA-N	189.258	2.449	0	30	AEAC	in-vitro
CC1(C)[C@H]2C3CCC(CO)(CC3)[C@@H]21	100243185	FBIPUCLJOLSPKR-QLWZBITOSA-N	180.291	2.441	0	30	AEAC	
C[C@]1(C(=O)O)CCCCC1(F)F	257980588	ZPAVEXAFMXHVEJ-SSDOTTSWSA-N	178.178	2.287	0	30	AEAC	
CC1(C)OCCc2cc(C=O)ccc21	2265385402	SDZNFVTWTUULDV-UHFFFAOYSA-N	190.242	2.307	0	30	AEAC	
Nc1c(F)cc(F)cc1OC(F)F	307242967	SJAJQYOPBVIXSV-UHFFFAOYSA-N	195.115	2.148	0	30	AEAC	
Cc1ccnc(-c2nc(C)c[nH]2)c1	70653283	QJMYTRKAHXSEHK-UHFFFAOYSA-N	173.219	2.089	0	30	AEAC	
O=C(O)c1nc(F)cc2ccccc12	95643048	USHNXHNIVWSXTR-UHFFFAOYSA-N	191.161	2.072	0	30	AEAC	
Cc1cccc2cc(N)cnc12	33464492	NDJBTFOWORZSDD-UHFFFAOYSA-N	158.204	2.125	0	30	AEAC	
N[C@H]1CCc2ccc(OC(F)F)cc21	211752912	HSESMZJIQAZLAC-VIFPVBQESA-N	199.200	2.234	0	30	AEAC	
C[C@@H](O)[C@H](C)Cc1ccccc1	6036863	VSIXJPFQJMODCS-NXEZZACHSA-N	164.248	2.246	0	30	AEAC	
CCOC(=O)C[C@H](C)C(C)C	39381677	SJTYSQUKMOHFHS-QMMMGPOBSA-N	158.241	2.232	0	30	AEAC	
Cc1ccc(CC(=O)O)c(Cl)c1	44374375	SAPOBVLBLVBIBS-UHFFFAOYSA-N	184.622	2.276	0	30	AEAC	
CC(C)(C)c1ccccc1CN	57935521	BUXBTEAGMORKKV-UHFFFAOYSA-N	163.264	2.443	0	30	AEAC	in-vitro
O=C(O)[C@@H]1Cc2ccc(Cl)cc2C1	84325372	PPQVCWVVVXSHAE-MRVPVSSYSA-N	196.633	2.139	0	30	AEAC	
CC(C)(C)O[C@H]1CCCC[C@@H]1O	5353793	ZJLNOFGIRHSFLR-IUCAKERBSA-N	172.268	2.105	0	30	AEAC	
CC(C)Cc1ccc(CN)cc1	9245903	KKOAKBQTSJLRFC-UHFFFAOYSA-N	163.264	2.344	0	30	AEAC	
CC(C)[C@H]1CC[C@H](CO)CC1	118570672	KHWTYGFHPHRQMP-AOOOYVTPSA-N	156.269	2.441	0	30	AEAC	
CC(=O)CC1SCSCS1	139605776	AWCUIYISXOLDSE-UHFFFAOYSA-N	194.346	2.420	0	30	AEAC	
Brc1nc(C2CC2)c[nH]1	257916669	QXSWAUIITLZMNA-UHFFFAOYSA-N	187.040	2.050	0	30	AEAC	
CCCCCOC(=O)CCC(C)=O	5512772	NLDFWNCRMVSDMC-UHFFFAOYSA-N	186.251	2.089	0	30	AEAC	
COC(=O)[C@]1(C)CC=C(C)CC1	5767201	PAXHLOIQWUFMQI-SNVBAGLBSA-N	168.236	2.296	0	30	AEAC	
Cc1cc2c(F)ccc(N)c2[nH]1	97442065	IMATZPJRBFDRSR-UHFFFAOYSA-N	164.183	2.198	0	30	AEAC	
C[C@H]1[C@H](C)C1(C)Cl	141328549	OHRACCIKGNBPNI-WHFBIAKZSA-N	118.607	2.270	0	30	AEAC	
CC[C@H](NC(=O)OC)c1ccccc1	5337131	IZQCUJAWSPXOJX-JTQLQIEISA-N	193.246	2.494	0	30	AEAC	
C1CC[C@@H]2CCNCC[C@H]2C1	21376500	GWSJAYHHMPIYJF-NXEZZACHSA-N	153.269	2.176	0	30	AEAC	
CCCC1(C)C(=O)CCCC1=O	21997983	CUXXLAGACQTNCN-UHFFFAOYSA-N	168.236	2.115	0	30	AEAC	
Nc1ccsc1Br	34101865	JZJZUEJIVBSRKR-UHFFFAOYSA-N	178.054	2.093	0	30	AEAC	in-vitro
COc1cccc2c1CCN=C2C	39089901	NBVLAPYSRWKZNV-UHFFFAOYSA-N	175.231	2.060	0	30	AEAC	
O[C@@H](c1cccc(F)c1F)C(F)F	87686994	JAZBMGZYNMOVSG-ZETCQYMHSA-N	194.127	2.263	0	30	AEAC	
NC(=S)[C@@H]1CCCC(F)(F)C1	300727784	GTOSRGYZNJMKOT-RXMQYKEDSA-N	179.235	2.098	0	30	AEAC	
CC(C)(C(=O)O)c1ccc(Cl)nc1	306714620	FKDJPSZWAFANRG-UHFFFAOYSA-N	199.637	2.097	0	30	AEAC	
C[C@@H]1CC=C[C@@]2(O)CCC[C@@H]12	39059357	DHOYAXXWNDQNLK-KXUCPTDWSA-N	152.237	2.114	0	30	AEAC	
CC(C)CN1CCC[C@@H]1C	39078889	FXJGGDBNWFDKTG-VIFPVBQESA-N	141.258	2.127	0	30	AEAC	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC=O)C2	5455868	RDWUNORUTVEHJF-YWVKMMECSA-N	182.263	2.374	0	30	AEAC	
CC/C=C\CC[C@H](C)O	33953300	LZHHQGKEJNRBAZ-LGYSABEFSA-N	128.215	2.114	0	30	AEAC	
CCn1ccc2c(O)cccc21	39081537	AEEQWOFVZWBZDJ-UHFFFAOYSA-N	161.204	2.367	0	30	AEAC	
Cc1onc(C(F)(F)F)c1F	39113306	HCWDXJCFSOKXDP-UHFFFAOYSA-N	169.077	2.141	0	30	AEAC	
FC12C=CC3C(C=C1)C3C=C2	85763200	WOAPBIHSEJFULS-UHFFFAOYSA-N	148.180	2.253	0	30	AEAC	
C[C@]1(c2ccccc2)CCC1=O	95627230	FVQRGEDTAZCSGH-LLVKDONJSA-N	160.216	2.307	0	30	AEAC	
Nc1ccc2nn(C(F)F)cc2c1	224405164	PRXJEKYRNHXCFW-UHFFFAOYSA-N	183.161	2.014	0	30	AEAC	
Cc1ccccc1Cn1cccn1	41367053	IKULFYGDBUTPQA-UHFFFAOYSA-N	172.231	2.240	0	30	AEAC	
O=C(O)[C@]1(F)CC12CCCCC2	114152299	CUNCFEJKAINTRT-SECBINFHSA-N	172.199	2.134	0	30	AEAC	
CCC(CC)C(=O)OC(C)C	1570869	RQVSMUXCVPHBOU-UHFFFAOYSA-N	158.241	2.374	0	30	AEAC	
CC(C)=C1C[C@@H](CO)C1(C)C	14584525	QFTXQVXOZUNRNH-QMMMGPOBSA-N	154.253	2.361	0	30	AEAC	
O[C@@H](c1ccccc1)c1nccs1	32231566	XHPLEXYGTGYCCO-VIFPVBQESA-N	191.255	2.225	0	30	AEAC	in-vitro
c1cnc2cc3[nH]ccc3cc2n1	45823589	IHQUXSLXACQYHM-UHFFFAOYSA-N	169.187	2.111	0	30	AEAC	
CC1CC(C(=O)O)(c2ccccc2)C1	70068594	BTUBZSLLMISMND-UHFFFAOYSA-N	190.242	2.439	0	30	AEAC	
CC[C@@H](C)OCc1ccncc1	238790224	SVGUUCYGQIGHSY-SECBINFHSA-N	165.236	2.397	0	30	AEAC	
Oc1ccnc([C@@H]2C[C@H]3CC[C@H]2C3)n1	253625442	UVUJGTMGCHAHBK-XHNCKOQMSA-N	190.246	2.086	0	30	AEAC	
Cc1cc(C)c2ccc(=O)[nH]c2c1	62323067	QBWGUQQGLWSZKX-UHFFFAOYSA-N	173.215	2.145	0	30	AEAC	
CCO[C@@H]1CCc2ccccc2O1	85221847	RPALXIFLOLAXEQ-NSHDSACASA-N	178.231	2.374	0	30	AEAC	in-vitro
Cc1noc2ccnc(Cl)c12	107162338	GJECRSYWFUAZMS-UHFFFAOYSA-N	168.583	2.185	0	30	AEAC	
Nc1ccc(-c2ccccc2F)cn1	16948010	GNNCJYFPTQJLJW-UHFFFAOYSA-N	188.205	2.470	0	30	AEAC	
CN1C(=O)C(C)(C)[C@H]1c1ccccc1	32169067	PZJSRBNCLYPRCV-SNVBAGLBSA-N	189.258	2.226	0	30	AEAC	
CCC1(C(=O)O)CC(C)(C)C1	77260928	PCYKMTQFNPIEES-UHFFFAOYSA-N	156.225	2.287	0	30	AEAC	
Cc1cc(CN)ccc1C1CC1	85707871	HORVVSYWWHZVHW-UHFFFAOYSA-N	161.248	2.331	0	30	AEAC	
C[C@@H](F)O[C@@](F)(P)C(F)(F)F	223520053	VVYPPSUTNXOYLE-ZAFYKAAXSA-N	196.055	2.379	0	30	AEAC	
N[C@H]1C[C@@H](c2ccc(F)cc2)C1	498036360	CFLMANZBPHTXSM-WAAGHKOSSA-N	165.211	2.030	0	30	AEAC	
CC1=CC[C@H](CCO)C1(C)C	1850889	NPGPPCSBEMHHCR-SECBINFHSA-N	154.253	2.361	0	30	AEAC	endogenous,in-man
CC(C)CC[C@H]1OC(=O)C[C@@H]1C	6037363	IENYEYYNDKAHNV-DTWKUNHWSA-N	170.252	2.374	0	30	AEAC	
CC(=O)[C@@H]1C=C[C@H]2C=CC=C[C@@H]12	39070998	RRQVCABYKUIXBQ-OUAUKWLOSA-N	160.216	2.120	0	30	AEAC	
CCC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	251230496	QECPUIYFMJTXKS-XHNCKOQMSA-N	152.237	2.402	0	30	AEAC	
N[C@H]1CC[C@@H](c2cccc(F)c2)C1	70636730	SXEOLQMEORRYNB-KOLCDFICSA-N	179.238	2.421	0	30	AEAC	in-vitro
Cc1ccc([C@H](C)N)c(F)c1	78676571	ZSYGWJREJLLXFB-ZETCQYMHSA-N	153.200	2.154	0	30	AEAC	
O=C1NCCC[C@H]1C1CCCCC1	90661854	VPAPIRKENYRKCN-JTQLQIEISA-N	181.279	2.093	0	30	AEAC	in-vitro
CC(C)c1cncs1	85210421	GUCKIHDYYQOYJB-UHFFFAOYSA-N	127.212	2.267	0	30	AEAC	
CC(=O)c1ccc(C(F)(F)F)[nH]1	96395167	JSSHRIGLVYNVAU-UHFFFAOYSA-N	177.125	2.236	0	30	AEAC	
CSc1cccc2c1CNCC2	144706746	ZYZYBHLNMCJOOZ-UHFFFAOYSA-N	179.288	2.054	0	30	AEAC	
CCCc1ncc(C)nc1C	2516016	UTRAUCDSVCDVIW-UHFFFAOYSA-N	150.225	2.046	0	30	AEAC	endogenous,in-man
c1coc(C2CC2)c1	39398659	XQGXEYVLYBCLOU-UHFFFAOYSA-N	108.140	2.157	0	30	AEAC	
Clc1nnc(-c2ccccn2)s1	71050457	VPOZQSSIKSLQPA-UHFFFAOYSA-N	197.650	2.254	0	30	AEAC	in-vitro
Cn1cc(Nc2ccc(F)cc2)cn1	82714860	HWLYWNFRDAWSHD-UHFFFAOYSA-N	191.209	2.303	0	30	AEAC	
CC1(N)CCN(c2ccccc2)CC1	219320995	SFENLQWITPJVBC-UHFFFAOYSA-N	190.290	2.004	0	30	AEAC	
Brc1ncc(C2CC2)o1	259863256	XHLBLXGQFFMZPC-UHFFFAOYSA-N	188.024	2.315	0	30	AEAC	
CCc1cccc(C(C)=O)c1N	5140322	HOPFAICNATWMLI-UHFFFAOYSA-N	163.220	2.034	0	30	AEAC	
CC[C@@H](C)[C@@H]1CCCC1=O	32228573	WVPBKXPDHMXIKD-SFYZADRCSA-N	140.226	2.402	0	30	AEAC	
C[C@H](CN)SCc1ccccc1	34329954	OXAHKDSMEQAHBZ-SECBINFHSA-N	181.304	2.267	0	30	AEAC	
N[C@@H]1CCCC[C@H]1OC1CCCC1	54320130	FYDJSOTYDBOKPP-GHMZBOCLSA-N	183.295	2.216	0	30	AEAC	
COc1cc(Cl)ccc1[C@H](C)N	82878750	MHRDUPOGMYSSOE-LURJTMIESA-N	185.654	2.368	0	30	AEAC	in-vitro
CCOC[C@H](OCC)c1ccco1	96332122	YQYPBVVXPDWKMV-JTQLQIEISA-N	184.235	2.394	0	30	AEAC	
NNc1cc(F)cc(C(F)(F)F)c1	98181580	PIPGTAHEBBLNHM-UHFFFAOYSA-N	194.131	2.130	0	30	AEAC	in-vitro
CC[C@]1(C)N=N[C@@](C)(CC)C1O	4336792	HAMHJPQBXIKCTK-IUCAKERBSA-N	170.256	2.151	0	30	AEAC	
Cc1nc(-c2ccccc2O)[nH]c1C	5891565	IGYRYVXSMLUMTF-UHFFFAOYSA-N	188.230	2.399	0	30	AEAC	
Cn1ccc(=O)c(-c2ccccc2)c1	38540257	JLPJUTBNKUKCTC-UHFFFAOYSA-N	185.226	2.052	0	30	AEAC	
C[C@H]1CCC[C@@H]([C@H](C)N)C1	82815836	DJOVWJMYDZPCSB-XHNCKOQMSA-N	141.258	2.160	0	30	AEAC	
CC(=O)OC(C(C)C)C(C)C	2528272	OXCWHEWLKNJJET-UHFFFAOYSA-N	158.241	2.230	0	30	AEAC	
C[C@@H](O)[C@H]1CC2CCC1CC2	3124456	XYLPDVMSRHJRAY-SEZDTBSWSA-N	154.253	2.194	0	30	AEAC	
Cc1csc([C@@H](N)C(F)(F)F)n1	71788774	SUPJEZHLZHSOJF-SCSAIBSYSA-N	196.197	2.014	0	30	AEAC	
CC(=O)[C@]1(C)CC1(Cl)Cl	96330869	HUQPMQIIMHMESI-YFKPBYRVSA-N	167.035	2.159	0	30	AEAC	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1C2	103302420	AJYDSJWVRJUFMI-RKDXNWHRSA-N	197.278	2.406	0	30	AEAC	
C[Si](C)(C)C[C@@H]1CC=C1C(=O)O	2265347440	VMOBPJKOIUDUJM-ZETCQYMHSA-N	184.311	2.356	0	30	AEAC	
CCC(=O)C(CC)CC	2389870	CUMYWGHHTRDNAO-UHFFFAOYSA-N	128.215	2.402	0	30	AEAC	
CSC(=S)OCC(C)C	5759357	HAWQDXROBHHWFI-UHFFFAOYSA-N	164.295	2.307	0	30	AEAC	
C[C@H]1CCCSC1	32153964	WTPRCAYZVQKROM-LURJTMIESA-N	116.229	2.150	0	30	AEAC	
CNCc1cccc2ccoc12	39136480	KLTCZYLDJOAFGO-UHFFFAOYSA-N	161.204	2.152	0	30	AEAC	
Clc1cccc2cnoc12	39218528	VHGOUWQHPVPFHI-UHFFFAOYSA-N	153.568	2.481	0	30	AEAC	
CCOc1cccc(N)c1Cl	40435326	YUWOWVZPVMSMGE-UHFFFAOYSA-N	171.627	2.321	0	30	AEAC	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC=O)C2	100684054	RDWUNORUTVEHJF-NGZCFLSTSA-N	182.263	2.374	0	30	AEAC	endogenous,in-man
CC(C)(C)O[C@@H]1C[C@H](N)C12CCC2	307044544	OIZUJKHIOHRKCC-DTWKUNHWSA-N	183.295	2.071	0	30	AEAC	
CC[C@H](C)[S@](=O)c1ccccc1O	32187778	KLUNSPLUTMVXKI-ISVAXAHUSA-N	198.287	2.298	0	30	AEAC	
CC(=O)c1cc(C)c(C)cc1N	38324875	BAXIUKDACWCIEJ-UHFFFAOYSA-N	163.220	2.088	0	30	AEAC	
CC1(C)CCc2ccc(N)cc2N1	38996041	LNNIPFBSWGVRIX-UHFFFAOYSA-N	176.263	2.406	0	30	AEAC	
CC1(C)CC[C@H](CC(=O)O)C1	87772834	LLZLENNQIXPTJM-SSDOTTSWSA-N	156.225	2.287	0	30	AEAC	
OC[C@@H]1CCc2cc(Cl)ccc21	148508391	KGSCXMZIJZUPBW-QMMMGPOBSA-N	182.650	2.362	0	30	AEAC	
C[C@@H]1CCC[C@H](N2CCC(=O)CC2)C1	37255771	JYZDQHHPRSMCHZ-MNOVXSKESA-N	195.306	2.230	0	30	AEAC	in-vitro
O=C(O)c1coc2cc(F)cc(F)c12	75882419	XWMSJXUGUIOQMY-UHFFFAOYSA-N	198.124	2.409	0	30	AEAC	
O=C(O)c1cccc([C@@H]2CCCO2)c1	215685808	HFYGWGFPVSMDAA-JTQLQIEISA-N	192.214	2.236	0	30	AEAC	
COC(=O)c1cccnc1CC(C)C	260507503	NWALSGSGQJFDQW-UHFFFAOYSA-N	193.246	2.067	0	30	AEAC	
CCc1ccc(C)c(C)n1	13232919	MMOOOQAABWPBQJ-UHFFFAOYSA-N	135.210	2.261	0	30	AEAC	
O=C(O)[C@H]1[C@H](c2ccccc2)C1(F)F	68577137	ZJTJSILEHUGFMC-JGVFFNPUSA-N	198.168	2.120	0	30	AEAC	
CC1(c2cc(N)no2)CCCC1	87330719	ILUSNFQESIHBKD-UHFFFAOYSA-N	166.224	2.089	0	30	AEAC	in-vitro
CCC[C@@H]1CCS1	5839601	GQBLJZKBAFSDSX-ZCFIWIBFSA-N	116.229	2.292	0	30	AEAC	
Cc1ccc2ccc(C(=O)O)cc2n1	13362448	HLNZUPXEMBVXLU-UHFFFAOYSA-N	187.198	2.241	0	30	AEAC	
Cc1cc(N)c2ccc(F)c(F)c2n1	36075631	VESJYMMWDCZYNZ-UHFFFAOYSA-N	194.184	2.404	0	30	AEAC	
CCCOC(=O)C1=CCCC1	39087849	JGDNVLACHNTXJI-UHFFFAOYSA-N	154.209	2.050	0	30	AEAC	
COc1ccc2ccc(F)cc2n1	95936010	RGTAMOMTYXYTEV-UHFFFAOYSA-N	177.178	2.383	0	30	AEAC	
C=Cc1cccnc1C=C	34113801	FCMUPMSEVHVOSE-UHFFFAOYSA-N	131.178	2.368	0	30	AEAC	
COc1cccc(-c2ncccn2)c1	39121278	WKBXGYLBOOBRIK-UHFFFAOYSA-N	186.214	2.152	0	30	AEAC	
Cc1cccc(C[C@@H]2CCNC2)c1	40442975	HRFBZUIDHNGZSP-LBPRGKRZSA-N	175.275	2.147	0	30	AEAC	
c1cn([C@@H]2CCCCO2)nc1C1CC1	307442237	SLQIMDYDWSXEDJ-NSHDSACASA-N	192.262	2.460	0	30	AEAC	
Cc1cc(F)cc(C)c1NO	39088625	JROFZZPJVPLMOA-UHFFFAOYSA-N	155.172	2.244	0	30	AEAC	
FC(F)n1cnc(Br)c1	40544210	BIZYMGHNRLSEAQ-UHFFFAOYSA-N	196.982	2.041	0	30	AEAC	
CN(N=O)c1cccc2cccnc12	307451390	RTZTXQRRNQKAAF-UHFFFAOYSA-N	187.202	2.352	0	30	AEAC	
CCc1[nH]nc2c1CC(C)(C)CC2	685953342	WPGVDXHZILMWNJ-UHFFFAOYSA-N	178.279	2.487	0	30	AEAC	
COC(=S)c1ccccc1	5915023	IXVOVVPVAXAFIV-UHFFFAOYSA-N	152.218	2.009	0	30	AEAC	
C[C@H](O)c1cc(C(C)(C)C)ccn1	139341013	LUCMPRMHMZTCRR-QMMMGPOBSA-N	179.263	2.432	0	30	AEAC	
CC[C@@H](C)c1cncc(C)n1	198713023	HRTNNYGIXSSFFG-SSDOTTSWSA-N	150.225	2.299	0	30	AEAC	
CC(=O)N1CCCCCCCC1	39072436	IEYTZADBROFDGV-UHFFFAOYSA-N	169.268	2.189	0	30	AEAC	
Cc1ncc2ccccc2c1C(=O)O	82806824	VEJQYMHOTDRTAW-UHFFFAOYSA-N	187.198	2.241	0	30	AEAC	
CC1(C)CC=C(C(=O)O)CC1	140003881	OXCYCTSYDXQETH-UHFFFAOYSA-N	154.209	2.208	0	30	AEAC	
CSc1ccccc1OC(C)=O	5883445	AVQLMCFSPDGCKF-UHFFFAOYSA-N	182.244	2.334	0	30	AEAC	
CC(C)C[C@@H]1OCC[C@H](C)O1	6037615	ZFBLKHRAGAMZDX-DTWKUNHWSA-N	158.241	2.184	0	30	AEAC	
CC(C)c1scnc1C=O	38292515	ZNCIEQFZRKIVOL-UHFFFAOYSA-N	155.222	2.079	0	30	AEAC	
C[C@@H](N)c1cnc(C(F)(F)F)s1	147356339	ZCCASOYIKMELJV-GSVOUGTGSA-N	196.197	2.182	0	30	AEAC	
CCC[C@H](C)C(=O)N1CC=CCC1	32221712	BIBAJQQJVJRDND-JTQLQIEISA-N	181.279	2.211	0	30	AEAC	
CNCCC1=CCCCC1	41582453	PFKWSEGULAAGAX-UHFFFAOYSA-N	139.242	2.096	0	30	AEAC	
C1CCCC2(CCC1)CN2	66340112	DYQQDXPNOAXFAJ-UHFFFAOYSA-N	139.242	2.073	0	30	AEAC	
c1cnc2c(-n3ccnc3)cccc2c1	90755222	QXJVJSJRBIOWOW-UHFFFAOYSA-N	195.225	2.421	0	30	AEAC	
CC(C)(C)CC1CC(O)C1	113132953	XWLJMOLVICIJPV-UHFFFAOYSA-N	142.242	2.194	0	30	AEAC	
O=C(O)CCCc1cccc(Cl)n1	219656379	SUFPCLKXHDZUKD-UHFFFAOYSA-N	199.637	2.142	0	30	AEAC	
CC(=O)C(=CN(C)C)c1ccccc1	12408575	JMXVESGATWXZOJ-UHFFFAOYSA-N	189.258	2.178	0	30	AEAC	
C=C(NC(=O)CC)c1ccccc1	39139337	YPIDOFMLPMJTJX-UHFFFAOYSA-N	175.231	2.184	0	30	AEAC	
CCC(CC)[C@H](C)C(=O)O	82409199	APZRHSSXERCEFU-LURJTMIESA-N	144.214	2.143	0	30	AEAC	in-vitro
O=C(O)[C@@H]1CCCC12CCC2	107398733	DFMFCXHBAMTXTL-ZETCQYMHSA-N	154.209	2.041	0	30	AEAC	
CC1=N[C@H]2[C@@H](C)C[C@@H](C)[C@H]2N=C1C	255970512	DXAPDPKCNTZGKA-BJPCUFFRSA-N	178.279	2.335	0	30	AEAC	
Cc1ccc2c(C)cc(NN)nc2c1	8414232	IVWUROKYXULFPS-UHFFFAOYSA-N	187.246	2.137	0	30	AEAC	
CC1(C)CCC(C)(C)C1O	32219148	FMQQHUIBLYKXFA-UHFFFAOYSA-N	142.242	2.194	0	30	AEAC	
CC(C)c1n[nH]c(CC(F)(F)F)n1	41057199	DHFTXTWMVFUNGP-UHFFFAOYSA-N	193.172	2.033	0	30	AEAC	in-vitro
CC1(C)CCC2(CC1)C[C@@H]2N	70654650	RFHRQXZAEBXEFN-QMMMGPOBSA-N	153.269	2.304	0	30	AEAC	
N[C@H]1c2ccccc2CC12CC2	71489329	HVZVDKYVNRDOPZ-JTQLQIEISA-N	159.232	2.023	0	30	AEAC	
CC(C)CC(C)(C)C(=O)N(C)C	33610755	DDOZFENEPXDBJR-UHFFFAOYSA-N	171.284	2.147	0	30	AEAC	
NCC(F)(F)c1cccc(Cl)c1	95764058	ZKKOMRFQUJVOOR-UHFFFAOYSA-N	191.608	2.391	0	30	AEAC	
C[Si](C)(C)[C@H]1CCCNC1	409443899	WGTSDGQAJGWHOA-QMMMGPOBSA-N	157.333	2.078	0	30	AEAC	
O=Cc1ccc2[nH]c(Cl)nc2c1	45238545	QPXXRJYHWOQUFS-UHFFFAOYSA-N	180.594	2.029	0	30	AEAC	
O=C1CCO[C@H](c2cccc(F)c2)C1	69850943	PGKAJYJDDKTOOG-NSHDSACASA-N	194.205	2.246	0	30	AEAC	
CCOc1cc(Cl)nc(Cl)n1	91363861	YTXWAMAMJJPVKN-UHFFFAOYSA-N	193.033	2.182	0	30	AEAC	
Cc1cccc(C)c1[C@@H]1CCN1	95784805	LEBWGOXBPAWYTK-JTQLQIEISA-N	161.248	2.338	0	30	AEAC	
O=C(C1CCC1)C1CCC1	23887099	KMBSDQLXYYUBAS-UHFFFAOYSA-N	138.210	2.156	0	30	AEAC	in-vitro
CCN[C@@H](C)Cc1ccc(F)cc1	37467904	PUJNOWQUPWZVER-VIFPVBQESA-N	181.254	2.366	0	30	AEAC	
O=Cc1ccc2c(c1)CC=C2	39061382	GFCHZZSVRKNHID-UHFFFAOYSA-N	144.173	2.068	0	30	AEAC	
On1ccc2cc(F)ccc21	39095520	ZIIMOKUHFYBIRY-UHFFFAOYSA-N	151.140	2.018	0	30	AEAC	
CC(C)c1cnc(C(C)C)c(N)n1	39114170	QJDRUEKDKFHFKM-UHFFFAOYSA-N	179.267	2.306	0	30	AEAC	
C[C@H](N)COc1cccc(Cl)c1	41203367	VIUWISNMRGZYIZ-ZETCQYMHSA-N	185.654	2.066	0	30	AEAC	
C[C@H](O)C[C@H](C)OCc1ccccc1	82815391	ZDGYZKNTFSWSEU-QWRGUYRKSA-N	194.274	2.363	0	30	AEAC	
CC(C)(C)C(=O)Oc1ccccc1O	141791183	XAYGDRSDGBQVSW-UHFFFAOYSA-N	194.230	2.344	0	30	AEAC	
OCc1ccc2ccccc2c1O	38482124	RYVFEFXJFWSQHB-UHFFFAOYSA-N	174.199	2.038	0	30	AEAC	
CC(C)O[P@](C)(=O)c1ccncc1	39117379	WDUBIXWLGKBOIP-ZDUSSCGKSA-N	199.190	2.040	0	30	AEAC	
Fc1cccc(CNC2CCC2)c1	44480559	QCXOXTBHOBCJJJ-UHFFFAOYSA-N	179.238	2.468	0	30	AEAC	
CC(C)Oc1cccc(F)c1O	95710807	IRGRGDUSYBLIRD-UHFFFAOYSA-N	170.183	2.319	0	30	AEAC	
c1csc([C@@H]2CCCNC2)c1	2577387	ZRTROWVOYFUWEZ-MRVPVSSYSA-N	167.277	2.215	0	30	AEAC	
CCOCCCCCCCCN	5858815	XEDVNUAPHHNVCC-UHFFFAOYSA-N	173.300	2.322	0	30	AEAC	
C1=Cc2cc3nccnc3cc21	39134266	ATDYPRVIXZSIBA-UHFFFAOYSA-N	154.172	2.114	0	30	AEAC	
CSc1cc(C)c(C(=O)O)s1	75259940	UMNDLRGHDYIQPY-UHFFFAOYSA-N	188.273	2.477	0	30	AEAC	
Fc1ccc2c(c1F)CCCN2	212372198	IAFQILMWIPBNSX-UHFFFAOYSA-N	169.174	2.323	0	30	AEAC	
Fc1ccc(OC(F)(F)F)cn1	238533203	SMEDZBZPHZCNKF-UHFFFAOYSA-N	181.088	2.119	0	30	AEAC	
CC(C)C[C@H]1CN[C@@H](CC(C)C)CN1	62568351	PCIZNFXJQOGTNN-RYUDHWBXSA-N	198.354	2.009	0	30	AEAC	
C=Cc1cccc([C@@H](C)O)c1	81145775	LJZMGASGMHCVKJ-MRVPVSSYSA-N	148.205	2.383	0	30	AEAC	
COc1ccc2c(c1F)CCCC2=O	104684455	DDYXPBSKGLCFOB-UHFFFAOYSA-N	194.205	2.353	0	30	AEAC	
CCNC1CCC(C)CC1	19422700	NKSZFKLFWWMCGB-UHFFFAOYSA-N	141.258	2.175	0	30	AEAC	
CC(=O)c1c(C)c(C)c2n1CCC2	33951475	DFFVSJCTDBAPFY-UHFFFAOYSA-N	177.247	2.254	0	30	AEAC	endogenous,in-man
Cc1ccc2nc(C)c(C)nc2c1O	39115303	ZKXIRPVBWFXYCQ-UHFFFAOYSA-N	188.230	2.261	0	30	AEAC	
OC1CCC2(CCCC2)CC1	82048745	AAOPSXHGCJURRF-UHFFFAOYSA-N	154.253	2.482	0	30	AEAC	in-vitro
CC(=O)c1cnc(Cl)cc1C	95768913	YBGODKVPOQNZOA-UHFFFAOYSA-N	169.611	2.246	0	30	AEAC	
O=C1SCc2nc3ccccc3n21	95923102	FIZGCGVFAAVYPO-UHFFFAOYSA-N	190.227	2.251	0	30	AEAC	
C/C=C/[C@H]1O[C@H](C)CC(C)(C)O1	4411364	KYIPJDJFXLVIDL-RKWMXMRGSA-N	170.252	2.493	0	30	AEAC	
CCC[C@@H]1CCCC[C@@H]1N	22130018	DWVNXHKKIRXAOL-BDAKNGLRSA-N	141.258	2.304	0	30	AEAC	in-vitro
C[C@@H]1CC=C[C@@]12CCCC2=O	39111471	YSFCVZXVVAKZMN-PSASIEDQSA-N	150.221	2.322	0	30	AEAC	
Cn1ccc([C@@H](O)C2CCCCC2)n1	83572155	RHTBYFMSDLULMM-NSHDSACASA-N	194.278	2.034	0	30	AEAC	in-vitro
C[C@@H]1CC[C@H]2CCCCN2C1	5369760	JRKMVLFFQOHRHM-NXEZZACHSA-N	153.269	2.271	0	30	AEAC	
O=Cc1ccc(OCC2CC2)c(F)c1	20079275	UTCNWEBLBICQOD-UHFFFAOYSA-N	194.205	2.427	0	30	AEAC	
CC(C)[C@@]12C=C[C@H]1CCC2=O	39103009	LVDWTCXSQGLTJD-SCZZXKLOSA-N	150.221	2.178	0	30	AEAC	
c1ccc(SC[C@H]2CCNC2)cc1	51890813	AYLPIJTVKMODTL-JTQLQIEISA-N	193.315	2.388	0	30	AEAC	in-vitro
C[C@@H]1CCCC[C@]1(C)C(=O)O	84325822	QZTPJIOXWNNJTE-APPZFPTMSA-N	156.225	2.287	0	30	AEAC	
C=C[C@H]1[C@@H](C(=O)Cl)[C@@H]2C=C[C@H]1C2	95923335	SQGKSXSCVIGWQS-KDXUFGMBSA-N	182.650	2.376	0	30	AEAC	
CCCc1coc(Br)n1	230399698	BYHCTGNSZXLSRY-UHFFFAOYSA-N	190.040	2.390	0	30	AEAC	in-vitro
O=C1CCC[C@@H](C(F)F)CC1	238852876	HOCQEHOIWWNIAJ-ZCFIWIBFSA-N	162.179	2.401	0	30	AEAC	in-vitro
CC1(C)CC=C(CC(=O)O)C1	39117854	HUSIHHLWTYFVHM-UHFFFAOYSA-N	154.209	2.208	0	30	AEAC	
O/N=C1/C=C(c2ccncc2)CCC1	44709824	XZJNKMZDJMQHQE-ACCUITESSA-N	188.230	2.479	0	30	AEAC	
O=C(O)[C@H]1CCCC[C@H]1n1cccc1	74248274	ONSWIAWKVXLJQB-VHSXEESVSA-N	193.246	2.304	0	30	AEAC	
CO[C@@H](C(=O)O)C1CCCCCC1	147860403	IUUSTHYFIAAJSY-SECBINFHSA-N	186.251	2.056	0	30	AEAC	
NC[C@H](c1ccccc1F)C(F)F	219689771	VTNKGYVHQYFCSV-SSDOTTSWSA-N	189.180	2.133	0	30	AEAC	
CC1(c2ccc(O)cc2)CC1	45793144	URBFAECGYIAXDC-UHFFFAOYSA-N	148.205	2.444	0	30	AEAC	
CC(C)Cc1csc(CN)c1	70601142	RNQZLSJKHGDMFM-UHFFFAOYSA-N	169.293	2.405	0	30	AEAC	
CC(C)Oc1nc2ccccc2[nH]1	95923585	AESJOQZFEOTWED-UHFFFAOYSA-N	176.219	2.350	0	30	AEAC	
CC(C)C(=O)CCC(=O)C(C)C	114239624	AYNYXNUAKHOIIF-UHFFFAOYSA-N	170.252	2.217	0	30	AEAC	
COc1cc2c(cc1OC)NCCC2	22172173	OZRHKEBPRVFTBT-UHFFFAOYSA-N	193.246	2.062	0	30	AEAC	
CC(=O)O[C@H](C)[C@@H]1CC=CCC1	141929163	OTGFBFOFOBYLTD-PSASIEDQSA-N	168.236	2.294	0	30	AEAC	
N[C@H]1CC12C1CC3CC(C1)CC2C3	3637407	XJTIDXPZOZLYHF-FMBFNZMWSA-N	177.291	2.160	0	30	AEAC	
CC12CCC(CC1)C(C)(C)[N+]([O-])=[N+]2[O-]	5762031	JTSXFTWPBWFCPA-UHFFFAOYSA-N	198.266	2.200	0	30	AEAC	
C[C@@H](SC1CCCC1)C(=O)O	19433125	DWAPCYLXDBNWLR-ZCFIWIBFSA-N	174.265	2.135	0	30	AEAC	
CC[C@@H](N)c1cc(C)cc(OC)c1	238271967	WYRDCGOTANWNOL-LLVKDONJSA-N	179.263	2.413	0	30	AEAC	
C=CC(=O)O[C@@H](C)CCCC	33604849	HRKWOOHVRHBXHJ-QMMMGPOBSA-N	156.225	2.294	0	30	AEAC	
CC(C)(C)[C@H](C(=O)O)c1ccncc1	107136501	GSGJMCXZNINYPA-VIFPVBQESA-N	193.246	2.296	0	30	AEAC	
CC(C)C[C@H]1CCC1=O	137215976	NZUYHRGTBXISEJ-SSDOTTSWSA-N	126.199	2.012	0	30	AEAC	
CN(C)Cc1cccn1[Si](C)(C)C	195773986	YFIJADQEJWQKQZ-UHFFFAOYSA-N	196.370	2.233	0	30	AEAC	
CCC[C@H]1CCCC[C@H]1N	6780138	DWVNXHKKIRXAOL-DTWKUNHWSA-N	141.258	2.304	0	30	AEAC	in-vitro
O=C([C@@H]1CC=CCC1)N1CC=CCC1	196267278	RYAQCDJFNKEHLG-LLVKDONJSA-N	191.274	2.131	0	30	AEAC	
CN[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C	222344937	KUNCCMAQTBTWDW-QCLAVDOMSA-N	167.296	2.277	0	30	AEAC	
CCc1ccc(O)cc1C	2004399	BUQNXFUMFXFRKC-UHFFFAOYSA-N	136.194	2.263	0	30	AEAC	
C/C=C/[C@H]1O[C@@H](C)CC(C)(C)O1	4411366	KYIPJDJFXLVIDL-MUNZNRDXSA-N	170.252	2.493	0	30	AEAC	
C[C@@H](c1ccccc1)[C@H]1CCNC1	70627864	CVYCUUMRCKHGLO-JQWIXIFHSA-N	175.275	2.400	0	30	AEAC	
O=C(O)C[C@@H]1C[C@@H]2C=C[C@H]1CC2	149808415	KJSAHDDMVNTSIY-VGMNWLOBSA-N	166.220	2.063	0	30	AEAC	
CC(C)[C@@H](C)C(C)(C)O	2032955	FTPXXARYDFWPGE-SSDOTTSWSA-N	130.231	2.049	0	30	AEAC	
CC1(C)C[C@@]1(N)c1ccccc1	32188986	MCSHOUUMXJSRQD-LLVKDONJSA-N	161.248	2.271	0	30	AEAC	
COc1cc(C)c(S)cc1OC	36824617	HAZVSNQMNFGKEJ-UHFFFAOYSA-N	184.260	2.301	0	30	AEAC	
C/C=C\Cn1cccc1	39073525	WLGXFYPOPDUIAT-IHWYPQMZSA-N	121.183	2.064	0	30	AEAC	
C[C@H]1CCC[C@H]([C@@H](C)N)C1	44980769	DJOVWJMYDZPCSB-YIZRAAEISA-N	141.258	2.160	0	30	AEAC	
CCOC(Cc1cccnc1)OCC	97112553	DUSDHEONNGADKV-UHFFFAOYSA-N	195.262	2.023	0	30	AEAC	in-vitro
CCC1(C)CCC(O)CC1	202062935	YGAAJXJOFHREBJ-UHFFFAOYSA-N	142.242	2.338	0	30	AEAC	
C[C@@H](F)O[C@](F)(P)C(F)(F)F	223520171	VVYPPSUTNXOYLE-OKKQSCSOSA-N	196.055	2.379	0	30	AEAC	
c1ccc(-c2cc3[nH]ccn3n2)cc1	11605	QJSDFRBOSICKDV-UHFFFAOYSA-N	183.214	2.329	0	30	AEAC	
Cc1cccnc1[C@@H](N)C(C)(C)C	52232269	YYCWWTRKRRLKER-SNVBAGLBSA-N	178.279	2.436	0	30	AEAC	
Cc1ccc(OC(F)F)c(CN)c1	70954413	RXPQQMNEZKRSKZ-UHFFFAOYSA-N	187.189	2.055	0	30	AEAC	in-vitro
Cc1cc2cc(F)ccc2n1CCN	82588576	ZKLVHUABAWACSK-UHFFFAOYSA-N	192.237	2.048	0	30	AEAC	
O=C(c1ccc2cc[nH]c2n1)C1CC1	95643163	UVZDNZTUTSUDFB-UHFFFAOYSA-N	186.214	2.156	0	30	AEAC	
CCO[C@@H]1O[C@@H](C)C[C@@H]1C(C)C	39104582	FSQVZRUCDHIMTC-IVZWLZJFSA-N	172.268	2.430	0	30	AEAC	
CC1(C)CCCC[C@H]1CO	86849564	VVKRYMZRTWFBMG-QMMMGPOBSA-N	142.242	2.195	0	30	AEAC	
CC/C=C(\C)[C@H]1OC[C@H](C)O1	38632795	UAGVSTISKXJXEM-NHELSVQFSA-N	156.225	2.104	0	30	AEAC	
COc1ccc2cc(NN)ccc2c1	39259909	GNUYSIHUTBOCOA-UHFFFAOYSA-N	188.230	2.134	0	30	AEAC	
Fc1ncc(Br)s1	72193262	QYQBGEXVTQNGII-UHFFFAOYSA-N	182.017	2.045	0	30	AEAC	
COc1cc(C(C)=O)ccc1S	6857184	JSWOOQQBQYKDEW-UHFFFAOYSA-N	182.244	2.187	0	30	AEAC	
C[C@](O)(Cc1ccccc1)C1CC1	37380418	RTZWDGMPWDJECG-LBPRGKRZSA-N	176.259	2.390	0	30	AEAC	
CC(C)[C@@H]1CNCCC1(C)C	39103321	CRKQJURVEGDILJ-VIFPVBQESA-N	155.285	2.278	0	30	AEAC	
OC1(c2ccccc2Cl)CC1	54346411	RIKGQUZTNOZPBB-UHFFFAOYSA-N	168.623	2.321	0	30	AEAC	
Cn1ncc(C(F)F)c1Cl	307431308	XJZJGMWNIVDMEJ-UHFFFAOYSA-N	166.558	2.011	0	30	AEAC	
Cc1nc([C@@H]2CCCN2)sc1C	11631959	CZVUSQZWKHWOLS-QMMMGPOBSA-N	182.292	2.184	0	30	AEAC	
NCc1csc(C(F)(F)F)c1	83273876	FVTUPSGMSCIQAI-UHFFFAOYSA-N	181.182	2.226	0	30	AEAC	
O[C@H]1CCCCCCC1(F)F	222711403	FDARUYNUQJOWEM-ZETCQYMHSA-N	164.195	2.337	0	30	AEAC	
O=C(O)c1cc(Cl)cc(F)c1F	86498427	YJEQGFPRIWHFFM-UHFFFAOYSA-N	192.548	2.316	0	30	AEAC	
COc1cc(CC2CC2)ccc1O	98180128	BAZICCZPOUAYSK-UHFFFAOYSA-N	178.231	2.353	0	30	AEAC	
O=C1CCCC[C@H]1C(F)F	238855032	QFEBOXFGWGAGIU-RXMQYKEDSA-N	148.152	2.011	0	30	AEAC	
C[C@@]1(c2ccccc2C(=O)O)CCO1	757122580	QSAQQDWLLZXVEV-NSHDSACASA-N	192.214	2.020	0	30	AEAC	
CCOC(=O)C1=CCCCC1	5650540	HDKVSEUEUWKMFS-UHFFFAOYSA-N	154.209	2.050	0	30	AEAC	
Cc1nn2c(C)cccc2c1C	32198230	YXIVRPQGQPWPMY-UHFFFAOYSA-N	160.220	2.260	0	30	AEAC	
C[C@H](O)CC1CCCCC1	33606600	HJUJYGDGYXVQCZ-QMMMGPOBSA-N	142.242	2.338	0	30	AEAC	in-vitro
C[C@@H]1C=C[C@H](C(C)(C)O)CC1	34595970	JQHCVOGXBCGGSQ-BDAKNGLRSA-N	154.253	2.360	0	30	AEAC	
C=Cc1cnc(C)c(C)c1	39051836	LKLNVHRUXQQEII-UHFFFAOYSA-N	133.194	2.341	0	30	AEAC	
CC(C)N[C@@H]1CCC[C@H]1C	70826774	ODAOCOYYEIRELX-RKDXNWHRSA-N	141.258	2.173	0	30	AEAC	
NCC1(CC2CC2)CCCC1	82842825	FUWQUCKWTHAHHZ-UHFFFAOYSA-N	153.269	2.306	0	30	AEAC	
C[C@@H]1CN1C(=O)OCc1ccccc1	98091382	LUBRSMFTXSITMJ-PKEIRNPWSA-N	191.230	2.027	0	30	AEAC	
N[C@H]1CC2(CC2)Oc2ccccc21	2265384580	WJXQZLZPBRTPHT-VIFPVBQESA-N	175.231	2.002	0	30	AEAC	
C=C(C)C1=CC=C(C=O)CC1	39061734	FTKCQUIAQYKLBB-UHFFFAOYSA-N	148.205	2.408	0	30	AEAC	
C[C@@H](N)c1cncc2ccccc12	68949206	WNYINPPYMHFBNU-MRVPVSSYSA-N	172.231	2.255	0	30	AEAC	
F[C@]1(c2ccccc2)CCCNC1	107126984	SYJZOHYZJAZLGQ-LLVKDONJSA-N	179.238	2.235	0	30	AEAC	
C[C@@H](N)[C@H]1CCCc2ccccc21	39111410	JBAVTFHQSFAWBO-MWLCHTKSSA-N	175.275	2.454	0	30	AEAC	in-vitro
Cc1cc(N2CC3(CC3)C2)ccc1N	86688160	NQHQTVPOGDMMQL-UHFFFAOYSA-N	188.274	2.177	0	30	AEAC	
CCOP(=O)(OCC)C1CC1	114797645	QMHUKDBONLQMPC-UHFFFAOYSA-N	178.168	2.415	0	30	AEAC	
NCCNc1ccc2ccccc2c1	34110011	QTRCJZDLEIZAMR-UHFFFAOYSA-N	186.258	2.210	0	30	AEAC	
Brc1ccn2ccncc12	34450577	JAWPPHZOTHDDAH-UHFFFAOYSA-N	197.035	2.097	0	30	AEAC	
C[C@@H]1Cc2c(ccc(F)c2F)N1	39407969	CXHAQXIUDRZAEX-RXMQYKEDSA-N	169.174	2.321	0	30	AEAC	
CO[C@@H](c1ccc(Cl)cc1)[C@@H](C)N	42947880	UDYBNDPRKUCJKP-GMSGAONNSA-N	199.681	2.375	0	30	AEAC	in-vitro
C[C@H](C(=O)O)c1noc2ccccc12	82889009	JFCOWVDEBCKXKZ-LURJTMIESA-N	191.186	2.016	0	30	AEAC	
C[C@H]1C(=O)C[C@H]2C(=C1O)C2(C)C	223656368	USBSXTMWDLDVOF-WDSKDSINSA-N	166.220	2.063	0	30	AEAC	
CNc1ccc(OC(F)(F)F)cn1	307660740	CNUPMZUGFQBPRK-UHFFFAOYSA-N	192.140	2.022	0	30	AEAC	
Sc1ccccc1[C@@H]1CCCN1	72201518	OKQAEXBVEXZGCP-VIFPVBQESA-N	179.288	2.400	0	30	AEAC	
Oc1ccccc1CC1CC1	98180302	OSSXBXCEVWBVFC-UHFFFAOYSA-N	148.205	2.345	0	30	AEAC	
CC[Si]1(CC)CCNCC1	197073404	WUIXCGDMAOACIH-UHFFFAOYSA-N	157.333	2.078	0	30	AEAC	
O=C(O)C[C@]12CCCC[C@H]1C2(F)F	390822064	ZPDWLFIKKTUVNJ-HTRCEHHLSA-N	190.189	2.287	0	30	AEAC	
O=C1C[C@@H](c2ccc(Cl)cc2)CO1	33506058	FJIIHITUMSUKIQ-MRVPVSSYSA-N	196.633	2.371	0	30	AEAC	
C[C@@H]1CN(C)Cc2ccccc21	39650731	XGXBWNUSKRIFMX-SECBINFHSA-N	161.248	2.236	0	30	AEAC	
C[C@@H]1CCCC[C@@]1(C)C(=O)O	84325818	QZTPJIOXWNNJTE-VXNVDRBHSA-N	156.225	2.287	0	30	AEAC	
CC1(C)CN[C@H]1c1cccs1	218745952	YUPMHWFZXSTMLO-QMMMGPOBSA-N	167.277	2.419	0	30	AEAC	in-vitro
CC1(C)[C@H]2CC(C(=O)O)=CC[C@H]21	13383494	CKSIWMCJGLFKSZ-SFYZADRCSA-N	166.220	2.063	0	30	AEAC	
Cn1c(-c2cccnc2)c[nH]c1=S	33754091	DEUPXTPWWLUQRX-UHFFFAOYSA-N	191.259	2.145	0	30	AEAC	
O=C(O)c1cc2cc(F)cc(F)c2o1	52068801	DEZXITSDXSPFLE-UHFFFAOYSA-N	198.124	2.409	0	30	AEAC	
CCc1cccc(CC)c1CN	103267480	HIXZJPWRAALXBT-UHFFFAOYSA-N	163.264	2.270	0	30	AEAC	in-vitro
Fc1ccc2nc(Cl)cn2c1	84305076	HVAOCEXNEXYENR-UHFFFAOYSA-N	170.574	2.127	0	30	AEAC	
COc1ccc(C)c([C@H]2CCCN2)c1	84452816	ASKJYWWQUASDFT-GFCCVEGCSA-N	191.274	2.428	0	30	AEAC	
Cc1cc(C)c(C(=O)O)c(F)c1	213922079	AQBFBBGQEDURAD-UHFFFAOYSA-N	168.167	2.141	0	30	AEAC	
CO/C=C/c1cccc(F)c1	39088478	HFXQDGRBGIEYNE-AATRIKPKSA-N	152.168	2.443	0	30	AEAC	in-vitro
Fc1ccc(NCc2ncc[nH]2)cc1	39117211	GYNYGOFCVPTFRD-UHFFFAOYSA-N	191.209	2.161	0	30	AEAC	
COc1cc(Cl)c(N)c(C(C)=O)c1	40441629	DVGDMKXGEIYCLJ-UHFFFAOYSA-N	199.637	2.133	0	30	AEAC	
O=C(O)[C@@H]1C[C@H]2C=CC[C@@H](C2)C1	102933476	FFRDKUOKEIXXRA-XHNCKOQMSA-N	166.220	2.063	0	30	AEAC	
O=C1CCCC[C@H]2O[C@@H]2CCC1	536553498	NVFVCZPXOQUWRD-NXEZZACHSA-N	168.236	2.067	0	30	AEAC	
CN(C)C1(CCC(=O)O)CCCCC1	2265385646	WGSHAHCUYVRQDK-UHFFFAOYSA-N	199.294	2.116	0	30	AEAC	
C[S@@](=O)c1nc2ccccc2s1	173128	WNJYDCANHJSWTI-LBPRGKRZSA-N	197.284	2.034	0	30	AEAC	
CC(C)(C)[C@H](N)CC(F)(F)F	17403320	RFKMORYSKRWMRW-RXMQYKEDSA-N	169.190	2.312	0	30	AEAC	in-vitro
CCOc1ccsc1	34191914	RDEGOEYUQCUBPE-UHFFFAOYSA-N	128.196	2.147	0	30	AEAC	
Cc1c(C(=O)O)cc(C2CCC2)n1C	75120781	FXCXAILVUFCVJZ-UHFFFAOYSA-N	193.246	2.299	0	30	AEAC	
CCc1ccc(C(=O)OC)cc1C	199967550	USLAAUQHVKQOHU-UHFFFAOYSA-N	178.231	2.344	0	30	AEAC	
Oc1ccc(C=Cc2ccccc2)nn1	2265228152	KQZVCMCKJNRGRG-UHFFFAOYSA-N	198.225	2.353	0	30	AEAC	
CCOc1cccnc1[Si](C)(C)C	196622815	IONPWQMSGILHBK-UHFFFAOYSA-N	195.338	2.026	0	30	AEAC	
C[C@@H]1Cc2ccccc2[C@]1(C)O	33637874	XTBOPEPHSCCUBK-LDYMZIIASA-N	162.232	2.086	0	30	AEAC	
CC[C@@H](C)c1cc[nH]c1C=O	39062123	PCGGFDBIUABDAZ-SSDOTTSWSA-N	151.209	2.341	0	30	AEAC	
COCc1cc(Cl)ccc1N	86549472	SGIIGDVPZWLERW-UHFFFAOYSA-N	171.627	2.069	0	30	AEAC	in-vitro
CC(C)Cn1cc(N)c(C(F)F)n1	88613593	WZPIBMSIIPCGFJ-UHFFFAOYSA-N	189.209	2.059	0	30	AEAC	in-vitro
CCCCC1CC(=O)C1	140762904	JLYCAJAUKUFPEB-UHFFFAOYSA-N	126.199	2.156	0	30	AEAC	
C[C@]1(Cl)C(=O)O[C@@H]2CCCC[C@H]21	255966279	CBIKLWCRTLLKFI-ZXFLCMHBSA-N	188.654	2.100	0	30	AEAC	
CNc1nc(-c2cccs2)ns1	127294	YTFLGLNSAQJWSD-UHFFFAOYSA-N	197.288	2.308	0	30	AEAC	
Fc1nc(C(F)(F)F)cs1	147909434	UNAMLJUNMSFGOL-UHFFFAOYSA-N	171.118	2.301	0	30	AEAC	
CCC(CC)CCC(=O)O	1677088	KJYXVWHRKCNYKU-UHFFFAOYSA-N	144.214	2.287	0	30	AEAC	
CCc1cc(N)ccc1C	2526843	KOPYKGJAQCIPTJ-UHFFFAOYSA-N	135.210	2.140	0	30	AEAC	in-vitro
COCc1ccc(Cl)c(N)c1	37402620	DATXPCZMMHNCRW-UHFFFAOYSA-N	171.627	2.069	0	30	AEAC	
C=CO[C@@H](O)CCCCC	96328830	HIHSUGQNHLMGGK-MRVPVSSYSA-N	144.214	2.045	0	30	AEAC	
O=C(O)[C@@H]1CCc2ccc(F)cc2C1	104522106	OVTMYVZJYQBKLH-MRVPVSSYSA-N	194.205	2.015	0	30	AEAC	
c1cnc2c3c4c(c-4c2c1)C3	201083072	MBNDRHQICBTEIU-UHFFFAOYSA-N	139.157	2.119	0	30	AEAC	
CSc1ccc(C(N)=S)s1	958755134	LEJLDXOGBXGYNV-UHFFFAOYSA-N	189.330	2.104	0	30	AEAC	
CC(C)(C(=O)O)[C@]1(C)CC1(F)F	2265385209	QGDDSSQOPOGPMO-ZETCQYMHSA-N	178.178	2.143	0	30	AEAC	
Clc1cccnc1NC1CC1	19233450	YAZSBANHTPCSRU-UHFFFAOYSA-N	168.627	2.309	0	30	AEAC	
Cc1cc(N)ccc1OCC1CC1	36950269	MXVMRCWYYGEULM-UHFFFAOYSA-N	177.247	2.366	0	30	AEAC	
Cc1ccc(N=O)cc1O	196607573	FNQIBGUYHSFQLO-UHFFFAOYSA-N	137.138	2.099	0	30	AEAC	
OCc1ccc([C@H]2C[C@@H]2F)cc1	259853351	WNEPVDCRSQIOGI-ZJUUUORDSA-N	166.195	2.004	0	30	AEAC	
NC[C@H]1CCc2cccc3[nH]cc1c23	3646655	PKWJZQKTYSEOEQ-SECBINFHSA-N	186.258	2.156	0	30	AEAC	in-vitro
Cc1ccc(F)c2[nH]c(C(=O)O)cc12	59730756	UCKJVDCMLHZATQ-UHFFFAOYSA-N	193.177	2.314	0	30	AEAC	
CC[C@H](O)c1csc(C)c1	83448419	ZMNNXASBAJHXCH-QMMMGPOBSA-N	156.250	2.500	0	30	AEAC	
Fc1ccc([C@@H]2NCC2(F)F)cc1	2265385008	PCNGNDGINHOPCT-QMMMGPOBSA-N	187.164	2.105	0	30	AEAC	
O[C@H](c1ccccc1)C1(O)CCCC1	1688729	VIZSMSDSGZGXRS-LLVKDONJSA-N	192.258	2.025	0	30	AEAC	
N[C@@H]1CC12C1CC3CC(C1)CC2C3	3637405	XJTIDXPZOZLYHF-AZOGYHBKSA-N	177.291	2.160	0	30	AEAC	
Cc1cc(-c2ccccn2)no1	39113073	AEWOSLUFNXTPSI-UHFFFAOYSA-N	160.176	2.045	0	30	AEAC	in-vitro
Fc1ccc([C@@H]2CCNC2)cc1F	44135402	KVTILWXFURUWHL-MRVPVSSYSA-N	183.201	2.042	0	30	AEAC	
O=C(O)c1cc(F)ccc1C1CC1	52886454	DKHIZIMQCGMRNO-UHFFFAOYSA-N	180.178	2.401	0	30	AEAC	
NC1(CCc2ccccc2)CC1	54404906	QJWGDFUGHBSFGX-UHFFFAOYSA-N	161.248	2.111	0	30	AEAC	
Cn1ccc([C@H](N)CCC(C)(C)C)n1	83573229	DHLZMDWIOFGVRR-SECBINFHSA-N	195.310	2.246	0	30	AEAC	in-vitro
CCOC(=O)[C@@H](C)c1ccncc1C	259512228	ABSGNIUZLPZUFL-VIFPVBQESA-N	193.246	2.057	0	30	AEAC	
C[n+]1cccc2cc(Cl)ccc21	3623897	BNRCCMXPSVYKJC-UHFFFAOYSA-N	178.642	2.318	0	30	AEAC	
CC(=O)OCC[C@@H]1CC=CCC1	33506435	HEYMGGRGEJTPBD-SNVBAGLBSA-N	168.236	2.296	0	30	AEAC	
CC(C)C[C@@H](O)C(=O)c1ccccc1	38612225	JFQYMWVEDFSQBG-LLVKDONJSA-N	192.258	2.276	0	30	AEAC	
C[C@@H](N)CCC(C)(C)C	44461524	DRVYQZPUPGQDQY-SSDOTTSWSA-N	129.247	2.160	0	30	AEAC	in-vitro
Cc1nc(Cl)c2cc(F)ncc2n1	96311390	SXLNWUHSIPYGHJ-UHFFFAOYSA-N	197.600	2.126	0	30	AEAC	
Oc1cc(F)cc(C(F)F)c1	47203419	YTWLWSDZTXVTLG-UHFFFAOYSA-N	162.110	2.469	0	30	AEAC	
CSCCc1ccccc1N	52919156	IOQYJXHLIHNPTJ-UHFFFAOYSA-N	167.277	2.174	0	30	AEAC	in-vitro
CC(C)(C)[C@H]1CCCC[C@]1(N)C(=O)O	19485253	ZCGHTWMGKAQPTM-LDYMZIIASA-N	199.294	2.005	0	30	AEAC	
CC1(C)C(=O)[C@H]2CC[C@H]1C2	100058074	ZYPYEBYNXWUCEA-BQBZGAKWSA-N	138.210	2.012	0	30	AEAC	in-vitro
OCCCCCCCCF	2040630	DGGXBEHZGMUMOU-UHFFFAOYSA-N	148.221	2.289	0	30	AEAC	
Cc1cccc(N=O)c1	5782277	UTYPDIZEMVOOJA-UHFFFAOYSA-N	121.139	2.393	0	30	AEAC	
O=C1CC(c2cc(F)cc(F)c2)C1	87283682	KIIMGOWLSXDMQT-UHFFFAOYSA-N	182.169	2.411	0	30	AEAC	in-vitro
CC(C)(C(=O)O)C1=CCSCC1	257908768	QBAATZQWEYNRKP-UHFFFAOYSA-N	186.276	2.161	0	30	AEAC	
C[C@@H]1CNCC[C@H](c2ccccc2)O1	725241374	PDSREWBLTAMGGF-ZYHUDNBSSA-N	191.274	2.126	0	30	AEAC	
Cc1nc2nc(C)c(C)nc2s1	39114166	IBDDAFOQFKGJNS-UHFFFAOYSA-N	179.248	2.012	0	30	AEAC	
C[C@H](O)c1ccc2scnc2c1	45236578	OKPBVDZHVNDNKR-LURJTMIESA-N	179.244	2.350	0	30	AEAC	
COC(=O)c1ccnc(C2CCC2)c1	259822180	NCBDABJLXKMHSC-UHFFFAOYSA-N	191.230	2.136	0	30	AEAC	
CCc1ccc(CC)[nH]1	5956295	CIKZQBMEPDKJHF-UHFFFAOYSA-N	123.199	2.140	0	30	AEAC	
O[C@H]1CCCC1=C1CCCC1	32147638	QDNVHPQZFWWZNO-JTQLQIEISA-N	152.237	2.402	0	30	AEAC	
CCC(=O)c1cccc(OC)c1OC	34109331	PFOYCWODPKZBQM-UHFFFAOYSA-N	194.230	2.297	0	30	AEAC	in-vitro
CSc1ccc(C)cc1N	37193259	CQADJUYIQFUHHE-UHFFFAOYSA-N	153.250	2.299	0	30	AEAC	
CCCCCc1cncnc1	39053339	JAIZEOKRVZKODU-UHFFFAOYSA-N	150.225	2.209	0	30	AEAC	
Cc1cccc(F)c1[C@@H](C)N	95665539	QBOMURZWVKENMS-SSDOTTSWSA-N	153.200	2.154	0	30	AEAC	
CC1=C[C@@H](C)CC1	104370505	QIIAONVJAUZQQR-LURJTMIESA-N	96.173	2.363	0	30	AEAC	
CC(C)(C)O[C@H]1C[C@H](N)C12CCC2	307047228	OIZUJKHIOHRKCC-IUCAKERBSA-N	183.295	2.071	0	30	AEAC	
CN[C@H](c1ccccc1)C1CC1	35465261	JDUBUKLTCBRTES-LLVKDONJSA-N	161.248	2.357	0	30	AEAC	
CC(C)CNc1nccc(Cl)n1	83341116	NSYQSJNGQOKJCR-UHFFFAOYSA-N	185.658	2.198	0	30	AEAC	
CCC[C@@H](N)c1cccc2c1OCO2	95778415	LEAKOHHBRJLAMI-SECBINFHSA-N	193.246	2.215	0	30	AEAC	
C[C@@H]1CCC(Cl)=C(C(=O)O)C1	36928102	XXIXGILTWJTYND-RXMQYKEDSA-N	174.627	2.384	0	30	AEAC	
Cc1ccc2cc(CN)ccc2n1	82768819	CHBAVXBZHKILFW-UHFFFAOYSA-N	172.231	2.002	0	30	AEAC	
CCCCCC[C@H]1CO[C@@H](OC)O1	146052235	LBANROLVFDLXGT-VHSXEESVSA-N	188.267	2.302	0	30	AEAC	in-vitro
COC(=O)[C@@H](C)c1ccsc1	34530442	LGTHPSMSRICZPD-LURJTMIESA-N	170.233	2.025	0	30	AEAC	
CC(C)C[C@H](N)c1cncc(F)c1	49576223	UQLHFIJNGMDKDS-JTQLQIEISA-N	182.242	2.267	0	30	AEAC	
Cc1ccc([C@@H]2CCN2)cc1	78677992	CUTBEUSBJJIHHV-JTQLQIEISA-N	147.221	2.029	0	30	AEAC	
Nc1ccc(F)c2c1NCCCC2	95643118	RUBAOGPWSSNLDW-UHFFFAOYSA-N	180.226	2.156	0	30	AEAC	
CC[C@H](C)C(=O)[C@@H]1C[C@H]1C	252618006	CZLZHOIZWUAXFT-XLPZGREQSA-N	140.226	2.258	0	30	AEAC	
FC1(F)CN[C@@H]2CCCC[C@H]2C1	306364973	GKLJPCTWWADROS-JGVFFNPUSA-N	175.222	2.174	0	30	AEAC	
Nc1cccc(F)c1OC(F)(F)F	307670571	VDIGUOIHYHQSCX-UHFFFAOYSA-N	195.115	2.307	0	30	AEAC	
Nc1ccc2ccc3cc[nH]c3c2n1	5997870	ZMCYXLBWPFTCKK-UHFFFAOYSA-N	183.214	2.298	0	30	AEAC	
N[C@@H]1CCCc2cc(F)cc(F)c21	88187485	GTZDIEIDYINPIO-SECBINFHSA-N	183.201	2.301	0	30	AEAC	
CCc1cccc(C(=O)O)c1C	34617293	SRZMKSSXAIRFNR-UHFFFAOYSA-N	164.204	2.256	0	30	AEAC	
CC(C)c1ncc(F)c(Cl)n1	72204519	JRICIVRPJODIFV-UHFFFAOYSA-N	174.606	2.393	0	30	AEAC	
CC1CCC(C(=O)CCC(=O)O)CC1	7488	JOWMTYWOBJALGB-UHFFFAOYSA-N	198.262	2.247	0	30	AEAC	
CCc1cc2ccccc2c(=O)o1	22005019	XSQAJRXOZBNXPX-UHFFFAOYSA-N	174.199	2.355	0	30	AEAC	
NCC[C@@H]1CCc2ccccc21	27750814	KQLYVTCAUKHNRW-JTQLQIEISA-N	161.248	2.065	0	30	AEAC	in-vitro
CC(=O)[C@H]1CCCc2cccnc21	83610004	YCPXJTSSSPGZOE-SNVBAGLBSA-N	175.231	2.091	0	30	AEAC	
CCCc1ccc(Cl)nn1	95629870	COGVRONWZFVMNG-UHFFFAOYSA-N	156.616	2.083	0	30	AEAC	
CC(=O)c1ccnc(C(F)F)c1	95829447	TYLZKBGNHNAPDG-UHFFFAOYSA-N	171.146	2.222	0	30	AEAC	in-vitro
C[C@@H]1CC[C@@H]2[C@@H]([C@H]1CO)C2(C)C	256081271	HRQKYZLPDOKAFK-UTINFBMNSA-N	168.280	2.297	0	30	AEAC	
O[C@H]1CCCc2ccc(F)cc21	19727014	QNORPDDVMCJPRL-JTQLQIEISA-N	166.195	2.195	0	30	AEAC	in-vitro
Cc1cc(F)c(Cl)cn1	139636547	VJQGMBOUGDHEJP-UHFFFAOYSA-N	145.564	2.183	0	30	AEAC	
FC(F)(F)c1cncs1	144384118	PGLCINLQLBVEIR-UHFFFAOYSA-N	153.128	2.162	0	30	AEAC	
Cc1noc(Br)c1C	214120123	FSRPLFXCNDHUIY-UHFFFAOYSA-N	176.013	2.054	0	30	AEAC	
FC(F)(F)[C@@]12CCCC[C@H]1CNC2	306391584	DYQBTGGEHVCBPH-JGVFFNPUSA-N	193.212	2.329	0	30	AEAC	
N[C@@H](C[C@H]1CCOC1)c1ccccc1	54681541	HYIULQRVPYFTAK-PWSUYJOCSA-N	191.274	2.113	0	30	AEAC	in-vitro
CC(=O)C1(Cl)CCCC1	84253322	WBAMJSOUOANFPB-UHFFFAOYSA-N	146.617	2.127	0	30	AEAC	
COc1ccc2c(c1)C(C)(C)NCC2	95764323	CYKNXDKTJHNXLG-UHFFFAOYSA-N	191.274	2.076	0	30	AEAC	
O[C@@H](CCC1CC1)C(F)(F)F	83936548	QENFPLNBMFIKRB-LURJTMIESA-N	168.158	2.100	0	30	AEAC	
CC(C)[C@@]12CC[C@@H](C)[C@@]1(O)C2	100264955	IKXCCPWTSIENLL-UTLUCORTSA-N	154.253	2.194	0	30	AEAC	
C/C=C\C[C@H]1CC(=O)C[C@H]1CC(=O)O	113150254	JGCXXGTYMVFCBG-KAAOYLEMSA-N	196.246	2.023	0	30	AEAC	
CC(=O)O[C@@H](C)[C@@H]1CC=CCC1	141928970	OTGFBFOFOBYLTD-WCBMZHEXSA-N	168.236	2.294	0	30	AEAC	
C[Si](C)(C)c1ccc(C=O)s1	196739912	JUFVBBDONYZFFX-UHFFFAOYSA-N	184.336	2.106	0	30	AEAC	
NC[C@@H]1CCCCC(F)(F)C1	238853022	HXCVLHFQWIJTIL-SSDOTTSWSA-N	163.211	2.161	0	30	AEAC	in-vitro
COP(=O)(OC)OC=C(C)C	34248186	YBHLJOXEZHDGAM-UHFFFAOYSA-N	180.140	2.328	0	30	AEAC	
[CH]=Cc1ccccc1	112958499	XXZXPSKZWQWGKG-UHFFFAOYSA-N	103.144	2.133	0	30	AEAC	
O=C(O)c1cc2ccc(F)c(F)c2o1	212180128	XRLRTKXVZAXYTR-UHFFFAOYSA-N	198.124	2.409	0	30	AEAC	
C[C@@H]1CC[C@@H]2[C@H]([C@@H]1CO)C2(C)C	256081269	HRQKYZLPDOKAFK-KYXWUPHJSA-N	168.280	2.297	0	30	AEAC	
ON[C@@H]1C[C@H]2C[C@H]1c1ccccc12	299754616	ATWNVCUMUMWXRK-PPKCKEKNSA-N	175.231	2.009	0	30	AEAC	
O[C@H]1CC[C@H](c2ccccc2)C1	1711942	UNJYZTUGOGDRPP-QWRGUYRKSA-N	162.232	2.315	0	30	AEAC	
CN[C@@H](C)[C@@H](C)c1ccccc1	75545886	VLCNEVLBEFFUMR-ZJUUUORDSA-N	163.264	2.398	0	30	AEAC	in-vitro
C[C@@H](N)c1sc(Cl)nc1Cl	238382909	FFXSEBGOWBFJDX-UWTATZPHSA-N	197.090	2.470	0	30	AEAC	
CC/C=C/COC(=O)CCC	38614133	ZZHQHHZVZDBPNY-AATRIKPKSA-N	156.225	2.296	0	30	AEAC	
CCC(=O)c1scnc1C	39134783	MMSGSMLFOUBSHA-UHFFFAOYSA-N	155.222	2.044	0	30	AEAC	
O=C(O)c1cc(C(F)(F)F)cs1	62725145	ZXPTVJAKAVUHIO-UHFFFAOYSA-N	196.149	2.465	0	30	AEAC	
CN1CC[C@@H]2CCCC[C@H]2C1	113405384	MMCXKYPKYQMCRM-UWVGGRQHSA-N	153.269	2.128	0	30	AEAC	
C=Cc1ncc(C)cc1C	138083025	GDOFYQSAONHBSE-UHFFFAOYSA-N	133.194	2.341	0	30	AEAC	
C[C@@H](O)c1nccc2ccccc12	39208923	KVPWEPKQZVFAMW-MRVPVSSYSA-N	173.215	2.288	0	30	AEAC	
Fc1cccc2c1N1CCC[C@@H]1C2	950757552	SQVCRQFOXWJVOP-SECBINFHSA-N	177.222	2.351	0	30	AEAC	
NCCCCCCCCF	2034569	NPLDZILAMGNJQI-UHFFFAOYSA-N	147.237	2.255	0	30	AEAC	
C=C=C(C)Cc1c(C)c(C)nn1C	6069093	FXOTWDYPDWRMSA-UHFFFAOYSA-N	176.263	2.311	0	30	AEAC	
O=C1CCCNc2ccc(F)cc21	82397302	FEEXSGHKQWJEEN-UHFFFAOYSA-N	179.194	2.214	0	30	AEAC	
CC(C)(C)Cc1ncc(C(=O)O)s1	82673454	FQLCTOUZKZFXHW-UHFFFAOYSA-N	199.275	2.430	0	30	AEAC	
CC(C)(F)C1CCC(=O)CC1	135866313	GFFIVUKEJGHYKW-UHFFFAOYSA-N	158.216	2.494	0	30	AEAC	
Cc1cc(N)c(C(C)C)cc1O	34727833	XWWPDVFBOMXJRF-UHFFFAOYSA-N	165.236	2.406	0	30	AEAC	
C[C@H]1CCC[C@@H](N2CCC(=O)CC2)C1	37255777	JYZDQHHPRSMCHZ-WDEREUQCSA-N	195.306	2.230	0	30	AEAC	in-vitro
C[C@H](c1ccccc1)[C@H]1CCNC1	70627865	CVYCUUMRCKHGLO-PWSUYJOCSA-N	175.275	2.400	0	30	AEAC	
CCN[C@@H]1CCCC1(C)C	86855607	KNPBUGSTWWKSTC-MRVPVSSYSA-N	141.258	2.175	0	30	AEAC	
OCCC[C@H]1C[C@H]2CC[C@H]1C2	100481103	DCYDDAKRCSSKAN-UTLUCORTSA-N	154.253	2.195	0	30	AEAC	in-vitro
CN[C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C	139841989	KUNCCMAQTBTWDW-IMSYWVGJSA-N	167.296	2.277	0	30	AEAC	
CC[C@H](N)[C@H]1C[C@H]2CC[C@H]1C2	251311066	DOVTUECQPBJUJX-XKNYDFJKSA-N	153.269	2.160	0	30	AEAC	
C[C@H](N)c1nc2c(s1)CCCCC2	3708712	YDMCERABGNXVGB-ZETCQYMHSA-N	196.319	2.432	0	30	AEAC	
CC[C@@H]1C(=O)O[C@H]2CCCC[C@@H]21	5954620	WUEULGLRESFOFL-YIZRAAEISA-N	168.236	2.128	0	30	AEAC	
CCOc1cccc(F)c1[C@@H](C)N	19873125	WSXUFDWFIFVRGN-SSDOTTSWSA-N	183.226	2.244	0	30	AEAC	
COc1cc(CC(C)(C)N)ccc1F	75068260	YCTJAZLTWRVMMG-UHFFFAOYSA-N	197.253	2.114	0	30	AEAC	
CC(C)(C)c1nc(N)cc(Cl)n1	82509747	JQWWSYDTJRDYLT-UHFFFAOYSA-N	185.658	2.010	0	30	AEAC	in-vitro
C[C@@H](O)c1ccccc1[C@]1(C)CCO1	238391984	AWVXDCROVZPPAX-SKDRFNHKSA-N	192.258	2.375	0	30	AEAC	
C[C@]12C[C@@H]3C[C@@H](C[C@@](N)(C3)C1)C2	306865446	MWMFMCTUGUZSJJ-CKIJPRSSSA-N	165.280	2.304	0	30	AEAC	
CC(C)c1ccc(COC=O)cc1	5761594	UZFIDCCOGFHAHO-UHFFFAOYSA-N	178.231	2.483	0	30	AEAC	
C[C@@H]1CCCC(C)(C)[C@H]1CO	6030827	WIYBEAHUAVVOHR-BDAKNGLRSA-N	156.269	2.441	0	30	AEAC	
c1ccc2c3c(oc2c1)CCNC3	38313040	OGOWMVYFFWEWQT-UHFFFAOYSA-N	173.215	2.079	0	30	AEAC	
CNCC1CCCCCC1	53714478	PQPLDGDDBKJURL-UHFFFAOYSA-N	141.258	2.176	0	30	AEAC	
NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3CC[C@@H](C3)[C@H]12	256297347	IEYQVYKGCHQONX-UFDUNBMBSA-N	191.318	2.263	0	30	AEAC	
CC(C)[S@@](=O)c1ccccc1	5647982	MNPISBRDBQCTAF-NSHDSACASA-N	168.261	2.203	0	30	AEAC	
CC1=CC[C@H](C(C)C)[C@@H](O)C1	14588937	UDQXLNRIDGDFAR-ZJUUUORDSA-N	154.253	2.360	0	30	AEAC	endogenous,in-man
C=Cc1cc(Cl)ccc1C(N)=O	34469307	CDALGLDUDJSSLC-UHFFFAOYSA-N	181.622	2.082	0	30	AEAC	
C[C@@H](CCc1ccc(F)cc1)C(=O)O	41207257	DZMQKOTUKZOAMS-QMMMGPOBSA-N	196.221	2.479	0	30	AEAC	
CC(C)=CC[C@H]1CCCNC1	134209836	JFZYEJLDVBYFQT-SNVBAGLBSA-N	153.269	2.342	0	30	AEAC	
OCC[C@@H]1CC2CCC1CC2	238658080	BAKBYJRLGUYOFT-UDNWOFFPSA-N	154.253	2.195	0	30	AEAC	
CCO/C(Cl)=C/Cl	34129947	CIVPSPVLMYVHNC-ONEGZZNKSA-N	140.997	2.299	0	30	AEAC	
CC(C)=CCC/C=C/C(=O)O	39205390	CEADFUVWXALSFV-FNORWQNLSA-N	154.209	2.374	0	30	AEAC	
COc1cc(C=O)c2ncccc2c1	66351416	VUFGKCFSZFGDBT-UHFFFAOYSA-N	187.198	2.056	0	30	AEAC	
IC1=CCCC1	140049904	TYOSEWMRNVIYNB-UHFFFAOYSA-N	194.015	2.489	0	30	AEAC	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]21	147691761	PTEZWVYFPGDCKB-HTQZYQBOSA-N	183.251	2.016	0	30	AEAC	
O=C(O)C1C2(CCC2)C12CCC2	238701883	HEDYBVMEZOAXSY-UHFFFAOYSA-N	166.220	2.041	0	30	AEAC	
Cc1cc(NC(C)(C)C)no1	5765225	HNVLZJHZDQYSQR-UHFFFAOYSA-N	154.213	2.193	0	30	AEAC	
CN(C)C=C(C#N)c1ccsc1	8733488	DQHNVBOGFFQQJQ-UHFFFAOYSA-N	178.260	2.174	0	30	AEAC	
c1ccc2sc([C@H]3CO3)nc2c1	22171510	FKYYUYYYBBNMCJ-SSDOTTSWSA-N	177.228	2.368	0	30	AEAC	
C1=COc2ncccc2C=C1	23672559	UPTASVMTYWSPMF-UHFFFAOYSA-N	145.161	2.001	0	30	AEAC	
c1ccc2c3c([nH]c2c1)CCOC3	26440261	BUQKZKMCGKVWEV-UHFFFAOYSA-N	173.215	2.241	0	30	AEAC	
CC[C@@]12OC[C@@H](O1)[C@@H](C)C[C@H]2C	34589118	YMBRJMLOGNZRFY-SGIHWFKDSA-N	170.252	2.184	0	30	AEAC	
Fc1ccc([C@H]2CCCNC2)c(F)c1	38539143	AYNGMIKWZWTBGI-QMMMGPOBSA-N	197.228	2.432	0	30	AEAC	
O=Cc1c[nH]c2c(Cl)ccnc12	44712990	YVUYWBGQTAGLEP-UHFFFAOYSA-N	180.594	2.029	0	30	AEAC	
CC1(C)CCCC[C@@H]1CO	86849561	VVKRYMZRTWFBMG-MRVPVSSYSA-N	142.242	2.195	0	30	AEAC	
COC(OC)c1ncc(Cl)s1	91366404	PZWWLTHAWSZBQX-UHFFFAOYSA-N	193.655	2.088	0	30	AEAC	
N[C@@H](C1CCCC1)C1CCC1	106855800	SMICQCUOJANZEX-JTQLQIEISA-N	153.269	2.304	0	30	AEAC	
CCOC(=O)c1noc(C2CC2)c1C	114727381	ZAHALPBHUXXMIY-UHFFFAOYSA-N	195.218	2.037	0	30	AEAC	
O[C@@H]1CC[C@@H](c2ccccc2)C1	1711941	UNJYZTUGOGDRPP-GHMZBOCLSA-N	162.232	2.315	0	30	AEAC	
CC1(C(=O)O)CC2(CCC2)C1	59880345	VTWGNAZOWBHJJX-UHFFFAOYSA-N	154.209	2.041	0	30	AEAC	
COC=C1CCSCC1	78685009	GYDWKLRCVMKVBG-UHFFFAOYSA-N	144.239	2.044	0	30	AEAC	
Cc1nc(Cl)c2cc(O)ccc2n1	104527660	QAIWQDJICUROGF-UHFFFAOYSA-N	194.621	2.297	0	30	AEAC	
CC(C)(C)c1ccc2c(c1)NC(=O)C2	140870462	HUVCAULALLVOHV-UHFFFAOYSA-N	189.258	2.479	0	30	AEAC	
N[C@H]1CC[C@H](Oc2ccccc2)CC1	149355910	WLFSMHCWFMCPKT-KLPPZKSPSA-N	191.274	2.335	0	30	AEAC	
CC[C@@H]1C(=O)O[C@@H]2CCCC[C@H]12	256009812	WUEULGLRESFOFL-DJLDLDEBSA-N	168.236	2.128	0	30	AEAC	
CNC[C@@H]1CCc2ccccc2C1	83823977	LZMZZCXMHGVFHV-SNVBAGLBSA-N	175.275	2.011	0	30	AEAC	
CCc1nc(Br)c(C)[nH]1	83966199	CQQXUSJXRURWPC-UHFFFAOYSA-N	189.056	2.043	0	30	AEAC	
C[C@@H](N)CCCC(F)(F)F	44411696	CVPCWYGEOMFJGE-RXMQYKEDSA-N	155.163	2.066	0	30	AEAC	in-vitro
CNc1ccc(N=O)cc1C	95935218	BDNGWSTTWPAACS-UHFFFAOYSA-N	150.181	2.435	0	30	AEAC	
C[C@H]1CCC=C(N)CC1	140314911	BIDXBIBPZIJZED-ZETCQYMHSA-N	125.215	2.039	0	30	AEAC	
CCc1cccc(CO)c1C	142561573	OCDGENVBNLMBMK-UHFFFAOYSA-N	150.221	2.050	0	30	AEAC	
O=C1CCC12CC(C(F)(F)F)C2	2265384881	BUASOSDBKOTCDE-UHFFFAOYSA-N	178.153	2.308	0	30	AEAC	
CCOC(C)(CC)OCC	5818975	JKUNNIMQUQJDKW-UHFFFAOYSA-N	146.230	2.186	0	30	AEAC	
N[C@H]1C=CSc2sccc21	104518821	DUGXSGLHNYLJOT-LURJTMIESA-N	169.274	2.367	0	30	AEAC	
O=C(C(F)F)C1CCCC1	122973418	JZJBUMLNJWXSLO-UHFFFAOYSA-N	148.152	2.011	0	30	AEAC	
CCO/C(F)=C(\F)Cl	136368563	PCWABRLBKUXXRU-ARJAWSKDSA-N	142.532	2.327	0	30	AEAC	
ON[C@H]1C[C@H]2C[C@H]1c1ccccc12	299754615	ATWNVCUMUMWXRK-GGVZMXCHSA-N	175.231	2.009	0	30	AEAC	
Cc1nccc(S)c1Cl	307721504	QSHVQUKWGCVIAE-UHFFFAOYSA-N	159.641	2.332	0	30	AEAC	
CON[C@H](C)c1ccccc1C	132911779	FCWFJAMHXDYEKJ-SECBINFHSA-N	165.236	2.207	0	30	AEAC	in-vitro
C=C[C@@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Cl	263589863	SQGKSXSCVIGWQS-JQCXWYLXSA-N	182.650	2.376	0	30	AEAC	
OCC[C@@H]1C[C@H]1Cc1ccccc1	725242148	IRLIVFFFNALBOS-VXGBXAGGSA-N	176.259	2.248	0	30	AEAC	
CN1Cc2ccc(Cl)cc2CO1	2016325	IKGDGLRBESDXOX-UHFFFAOYSA-N	183.638	2.217	0	30	AEAC	
Cc1cccc(CN(C)N=O)c1	5782250	LHRLXHMVKNESOE-UHFFFAOYSA-N	164.208	2.108	0	30	AEAC	
CCOC(=O)CCc1ccccc1F	34403535	XZVQFYQJXPVOMI-UHFFFAOYSA-N	196.221	2.321	0	30	AEAC	
CC(C)[C@@H]1ON1c1ccccc1	39103906	OHLCODRYAOXLIV-VUWPPUDQSA-N	163.220	2.420	0	30	AEAC	
O=Cc1cc2c(nc1Cl)CCC2	107128628	OGBRKXNGQAKCPA-UHFFFAOYSA-N	181.622	2.036	0	30	AEAC	
CC/C=C(\C)[C@@H]1OC[C@@H](C)O1	137670128	UAGVSTISKXJXEM-LKJMDQPVSA-N	156.225	2.104	0	30	AEAC	
COc1c(C)ccc(N)c1Cl	575719822	AHXSZWQXADQPAW-UHFFFAOYSA-N	171.627	2.239	0	30	AEAC	
CC1=CC[C@@H]2[C@@H]1C(=O)C2(C)C	14822270	JVEJBTZZORGEKF-HTQZYQBOSA-N	150.221	2.178	0	30	AEAC	
CC[C@@H](N)c1sccc1C	44298753	ZSGHLKQYPOUKLI-SSDOTTSWSA-N	155.266	2.466	0	30	AEAC	
Nc1nc(-c2ccc(F)cc2)co1	50266289	ANTIKVAJAUKENU-UHFFFAOYSA-N	178.166	2.063	0	30	AEAC	in-vitro
CC(C)(C)CC[C@H]1CCNC1	82844842	YJSDWAOTDLOQOX-VIFPVBQESA-N	155.285	2.422	0	30	AEAC	
C[C@@]1(c2ccccc2)CCC1=O	95627231	FVQRGEDTAZCSGH-NSHDSACASA-N	160.216	2.307	0	30	AEAC	
c1[nH]c2c3ccc-2cc1C3	100104508	AWMDLCZOZZUJAA-UHFFFAOYSA-N	129.162	2.024	0	30	AEAC	
OCC1CC(c2ccccc2)C1	138960715	UDBCHONGSGQBQN-UHFFFAOYSA-N	162.232	2.173	0	30	AEAC	
O=C(O)[C@@H]1[C@@H]2CC[C@]21c1ccccc1	306241359	KXNOWCYFWLUUPV-NHCYSSNCSA-N	188.226	2.049	0	30	AEAC	
C[C@H]1CNCC[C@@H](c2ccccc2)O1	725241372	PDSREWBLTAMGGF-JQWIXIFHSA-N	191.274	2.126	0	30	AEAC	
CC/C=C\CCC(=O)OCC	34746446	GITGIBUELGTBSG-WAYWQWQTSA-N	156.225	2.296	0	30	AEAC	endogenous,in-man
O=CO[C@H]1CCC=CCCC1	44712460	MOODCRUVWQJONR-VIFPVBQESA-N	154.209	2.048	0	30	AEAC	
N[C@H]1CC[C@H](c2cccc(F)c2)C1	70636732	SXEOLQMEORRYNB-ONGXEEELSA-N	179.238	2.421	0	30	AEAC	in-vitro
c1cncc(C2=NCCCCC2)c1	144348391	BGBQXQSVKCJNGV-UHFFFAOYSA-N	174.247	2.445	0	30	AEAC	
CCCCCNN(CC)CC	32240788	MVMRYSSNWDNQEZ-UHFFFAOYSA-N	158.289	2.023	0	30	AEAC	
CC(C)N1CC[C@H](N)c2ccccc21	70601291	DWINRZAPPPAPKK-NSHDSACASA-N	190.290	2.305	0	30	AEAC	
CC[C@H](C)C(=O)[C@@H]1C[C@@H]1C	86389150	CZLZHOIZWUAXFT-BIIVOSGPSA-N	140.226	2.258	0	30	AEAC	
C[C@]1(c2ccccc2)C=CC(=O)O1	32168286	JNYXOXHKFXEQMJ-LLVKDONJSA-N	174.199	2.015	0	30	AEAC	
CC(=O)Nc1cccc(NC2CC2)c1	39125953	IPTZRVQFSJMVAW-UHFFFAOYSA-N	190.246	2.219	0	30	AEAC	
COc1ccc2ccncc2c1OC	5141346	XGJLSAKJANGFSV-UHFFFAOYSA-N	189.214	2.252	0	30	AEAC	
Cc1cnc(Cc2ccco2)c(C)n1	32175160	AYHLQEAYCNZHDY-UHFFFAOYSA-N	188.230	2.277	0	30	AEAC	
CC(C)Nc1cnc2ccccc2n1	39115278	YHQDIXPDROHMJE-UHFFFAOYSA-N	187.246	2.450	0	30	AEAC	
CCc1ccccc1[C@H]1CCNC1	52205103	AMPBXSNCPUEKRM-NSHDSACASA-N	175.275	2.326	0	30	AEAC	
CO[C@H](C)[C@H](C)NCc1ccccc1	95942437	NYOVNDDKJJBZGQ-WDEREUQCSA-N	193.290	2.200	0	30	AEAC	in-vitro
CCOC1=NC[C@H](C)C(C)=C1	39089187	KMYCULPFZDJNJG-QMMMGPOBSA-N	153.225	2.017	0	30	AEAC	
c1ccc2nc3occc3nc2c1	39134559	ZKLLPYDFYIVUBN-UHFFFAOYSA-N	170.171	2.376	0	30	AEAC	
CC1(C)C[C@@H](CN)c2ccccc2O1	39613576	BTWFXNJRCRIXES-VIFPVBQESA-N	191.274	2.290	0	30	AEAC	
Cc1ccc2c(c1)CNC[C@H]2C	58517857	FLTARDXHEOXMNX-SECBINFHSA-N	161.248	2.202	0	30	AEAC	
C[C@@H]1CCC[C@H](C(=O)O)CC1	83427652	VKNFSIXDHXKDCY-SFYZADRCSA-N	156.225	2.287	0	30	AEAC	
CO[C@]1(CN)CCCC(C)(C)CC1	85099916	RRHJFGQBNDUYEU-LLVKDONJSA-N	185.311	2.321	0	30	AEAC	
CC(=O)c1ccc(-c2cnc[nH]2)cc1	141697851	ZMYBXEKQYDPJBH-UHFFFAOYSA-N	186.214	2.279	0	30	AEAC	
CC(C)(C)[C@@H]1CCCC[C@]1(N)C(=O)O	19485252	ZCGHTWMGKAQPTM-GZMMTYOYSA-N	199.294	2.005	0	30	AEAC	
CCC(CC)CNC1CC1	21968630	AVEDMGCHOQBVAK-UHFFFAOYSA-N	141.258	2.175	0	30	AEAC	
CCO[P@@](C)(=O)c1ccccc1	39233777	DBUMHWCLHNVDFG-GFCCVEGCSA-N	184.175	2.256	0	30	AEAC	
NCC[C@@H]1CCCCC1(F)F	107269813	XSJFAGPYVJQOFX-ZETCQYMHSA-N	163.211	2.161	0	30	AEAC	
CC(=O)Nc1ccc2ncsc2c1	168567	ZJSLLQFUQDEFFC-UHFFFAOYSA-N	192.243	2.255	0	30	AEAC	
c1ccc(-c2ncnc3nc[nH]c23)cc1	34567247	YTQFOPPEYLNRJT-UHFFFAOYSA-N	196.213	2.020	0	30	AEAC	
CC(C)(C)OC(=O)N[C@@H]1C=CC=CC1	39091129	KSJAHZNTQOKOMH-SECBINFHSA-N	195.262	2.396	0	30	AEAC	
Cc1ccc([C@H]2NC[C@H]2C)cc1	85527219	PQUUZKNZDXMPIY-KOLCDFICSA-N	161.248	2.275	0	30	AEAC	
CCCC[C@H](O)[C@@H]1CCCC[C@H]1O	256081530	SHHNDYQHPWSWAE-GARJFASQSA-N	186.295	2.089	0	30	AEAC	
CC1=CC[C@@H](C)[C@@H](C2OCCO2)C1	38637275	HEEXZQAYTWROCH-ZJUUUORDSA-N	182.263	2.352	0	30	AEAC	
Cc1ccc([C@@H]2NC[C@H]2C)cc1	85527221	PQUUZKNZDXMPIY-MWLCHTKSSA-N	161.248	2.275	0	30	AEAC	
CCc1sccc1C=O	33952383	BZJVXWRAUTYFQJ-UHFFFAOYSA-N	140.207	2.123	0	30	AEAC	
COC1=CC2=NCCC[C@@H]2CC1	32205007	HGHRDNNQNNSXBR-MRVPVSSYSA-N	165.236	2.162	0	30	AEAC	
CCCCc1c(OC)noc1C	39113318	DYTWQGUKIQSAQE-UHFFFAOYSA-N	169.224	2.334	0	30	AEAC	
O=C(O)[C@H]1CCCC12CCC2	107398732	DFMFCXHBAMTXTL-SSDOTTSWSA-N	154.209	2.041	0	30	AEAC	
CCC(C)(C)[C@@H](C)CCO	33605499	OLRPKAJSAOYYCY-QMMMGPOBSA-N	144.258	2.441	0	30	AEAC	
O=C(O)C[C@@H]1CCCC12CC2	82407049	VECWLOAXNXPCLK-ZETCQYMHSA-N	154.209	2.041	0	30	AEAC	
Cc1nc(Cl)c2cccc(O)c2n1	95935581	MUCBPNVNKQACBF-UHFFFAOYSA-N	194.621	2.297	0	30	AEAC	
NC[C@@H](c1ccccc1F)C(F)F	219689845	VTNKGYVHQYFCSV-ZETCQYMHSA-N	189.180	2.133	0	30	AEAC	
Nc1ccc2nc(C(F)F)oc2c1	20475419	MTZFGHUDPYQSHR-UHFFFAOYSA-N	184.145	2.348	0	30	AEAC	
CCC1CCC(CN)CC1	36379741	NYZHAHHOBPMFSC-UHFFFAOYSA-N	141.258	2.162	0	30	AEAC	in-vitro
COc1ccc(C)c([C@@H]2CCCN2)c1	84452814	ASKJYWWQUASDFT-LBPRGKRZSA-N	191.274	2.428	0	30	AEAC	
CCC1(Cc2ccccc2)CNC1	83823786	FAGAKGIEJIYQNT-UHFFFAOYSA-N	175.275	2.229	0	30	AEAC	
Nc1ccccc1-c1ccc(CO)cc1	1259906	AIUDVJQTIVXWAV-UHFFFAOYSA-N	199.253	2.428	0	30	AEAC	
CC[C@H]1Nc2cccnc2N[C@@H]1CC	39115468	JTIGMZYQARDTPE-RKDXNWHRSA-N	191.278	2.476	0	30	AEAC	
CC[C@@H](NC)c1ccccc1OC	1999385	AQJWUFYHPCPVOG-SNVBAGLBSA-N	179.263	2.366	0	30	AEAC	in-man
C[C@H]1CC(=O)c2ccccc2C1	5736001	RKWDIVBLLDITMW-MRVPVSSYSA-N	160.216	2.452	0	30	AEAC	
COc1nc(C)ccc1Cl	202746846	IXLVEJGDYMDMFN-UHFFFAOYSA-N	157.600	2.052	0	30	AEAC	
Cc1ccc2nsnc2c1C	71492	ASKSYZUHCVTDCD-UHFFFAOYSA-N	164.233	2.308	0	30	AEAC	
O[C@@H](c1ccccc1)C1(O)CCCC1	2044402	VIZSMSDSGZGXRS-NSHDSACASA-N	192.258	2.025	0	30	AEAC	
Clc1ncnc2c1SCCC2	97757543	IHWHZUYYJJSKAF-UHFFFAOYSA-N	186.667	2.168	0	30	AEAC	
C[C@@H](CC(=O)O)CC(F)(F)F	17408772	XPBDETVICWHQIA-BYPYZUCNSA-N	170.130	2.050	0	30	AEAC	
C[C@@H]1CO[C@H]2Nc3ccccc3[C@@H]12	32188554	UQEJAEMWWSXJSZ-AVPPRXQKSA-N	175.231	2.188	0	30	AEAC	
O=C(O)C1(F)CCCCCC1	38844125	ZFUBXFPAVJZJPZ-UHFFFAOYSA-N	160.188	2.134	0	30	AEAC	
CC1(C)CC(C(=O)O)(C(F)(F)F)C1	409425855	NLSVRBYMUOQECJ-UHFFFAOYSA-N	196.168	2.440	0	30	AEAC	
CC1(C)C[C@H]1C(=O)C(F)(F)F	687697534	FPGKEYDJRZDRGU-BYPYZUCNSA-N	166.142	2.164	0	30	AEAC	
CC[C@@H](C)C(=O)N1CCCCC1	5593187	DLBXFSLJOBEJOJ-SECBINFHSA-N	169.268	2.045	0	30	AEAC	
Cc1ccnn1-c1ccc(F)cc1	48218363	QYRZZNFVVKYPQJ-UHFFFAOYSA-N	176.194	2.320	0	30	AEAC	
OCC[C@H]1CC2CCC1CC2	238672425	BAKBYJRLGUYOFT-RTBKNWGFSA-N	154.253	2.195	0	30	AEAC	
CC(=O)c1cc(Cl)c(C)cc1N	40441631	UPMQOTGMBSJYHE-UHFFFAOYSA-N	183.638	2.433	0	30	AEAC	
N[C@@H]1C[C@H](F)c2ccccc21	95347640	GPDPGXZINRVZAJ-DTWKUNHWSA-N	151.184	2.101	0	30	AEAC	
C[Si]1(C)CCC[C@H](C(=O)O)C1	238459962	HQAFEWNNJQZZJS-ZETCQYMHSA-N	172.300	2.189	0	30	AEAC	
C[C@H](O)c1ccc2c(c1)C[C@@H](C)O2	40261879	AWTLQROWORGMKX-SFYZADRCSA-N	178.231	2.063	0	30	AEAC	
CC1(C)NC[C@]2(C)CC[C@H]1C2	75540560	XHOIXELAUYAUPH-WCBMZHEXSA-N	153.269	2.175	0	30	AEAC	
Cc1ccc([C@H]2NC[C@@H]2C)cc1	85527225	PQUUZKNZDXMPIY-ONGXEEELSA-N	161.248	2.275	0	30	AEAC	
Brc1ccc2cnccn12	69593923	TWDCECGYJQCZTR-UHFFFAOYSA-N	197.035	2.097	0	30	AEAC	
CCSc1ccccc1CCN	82617272	NIBONBPTLNZGKS-UHFFFAOYSA-N	181.304	2.300	0	30	AEAC	
Cc1cc(O)c(Cl)cc1C(=O)O	108299174	RSBLFGDBRKECAV-UHFFFAOYSA-N	186.594	2.052	0	30	AEAC	
CC[C@@H](C)C[C@H](C)CO	15119987	GDRBQWCGBCJTLB-SFYZADRCSA-N	130.231	2.051	0	30	AEAC	endogenous,in-man
Cc1ccc(OC[C@@H]2CCCN2)cc1	20221584	KRQUHILXZVBAPF-NSHDSACASA-N	191.274	2.126	0	30	AEAC	
CCCc1ccccc1CO	39310780	ZAMZCSIXTWIEDY-UHFFFAOYSA-N	150.221	2.131	0	30	AEAC	
OCCCc1cnc2ccsc2c1	68592182	CTFOYLLHMLYRQT-UHFFFAOYSA-N	193.271	2.221	0	30	AEAC	in-vitro
COc1ccc([C@H](C)C(=O)O)c(C)c1	75068117	YNVCJLGYBLXOSK-QMMMGPOBSA-N	194.230	2.192	0	30	AEAC	in-vitro
C=COC(CCC)OC=C	1847908	PEIJYJCTDDBFEC-UHFFFAOYSA-N	142.198	2.433	0	30	AEAC	
CCc1csc(C2CCNCC2)n1	11632068	SVCNHWZSBCOUFX-UHFFFAOYSA-N	196.319	2.173	0	30	AEAC	
CCc1ccc2c(c1)[C@H](N)CCO2	11849002	IEPIMUROQDSURV-SNVBAGLBSA-N	177.247	2.031	0	30	AEAC	in-vitro
O=c1[nH]c2c(c3ccccc13)CCCC2	17189578	VBEGERRPLBTERS-UHFFFAOYSA-N	199.253	2.407	0	30	AEAC	in-vitro
C/C=C/COC(=O)[C@@H](C)CC	38648385	ODIRHDSCHYCWHY-JQTRYQTASA-N	156.225	2.152	0	30	AEAC	
Fc1cnc(-c2ccccc2)o1	39088991	YIZFAMHJQUFFDN-UHFFFAOYSA-N	163.151	2.481	0	30	AEAC	
C[C@H]1CC(C)(C)C=C1C(=O)O	39117884	XBSJPDJDOQCRNS-LURJTMIESA-N	154.209	2.063	0	30	AEAC	
COC(=O)C1=C[C@H]2CCC=CCC[C@@H]12	142239276	GGHQOUBFMDLZOR-NXEZZACHSA-N	192.258	2.462	0	30	AEAC	
Cc1cc2c(cc1Cl)CC(=O)N2	299889906	QRFBOSVCMONYCO-UHFFFAOYSA-N	181.622	2.143	0	30	AEAC	
O=C1S[C@@H]2C=CC[C@H]2S1	216463516	QEZCIQBLPHUYQC-RFZPGFLSSA-N	158.247	2.284	0	30	AEAC	
CCCCCC1(C)OCCO1	2037924	OUQPLRDJDIOBOU-UHFFFAOYSA-N	158.241	2.330	0	30	AEAC	
Nc1ccccc1Cc1ccccn1	34204045	BWSLINKKCILOEB-UHFFFAOYSA-N	184.242	2.255	0	30	AEAC	in-vitro
CCCc1csc(C(=O)OC)c1N	39084766	OQKUGOOAGIHEOC-UHFFFAOYSA-N	199.275	2.069	0	30	AEAC	
O=C(O)C[C@@H]1CCCCC12CC2	82401953	UVGYXWURMXQGRZ-QMMMGPOBSA-N	168.236	2.432	0	30	AEAC	
COc1cc(OC(C)C)ccc1N	82523799	IECQRBYCWDTYFM-UHFFFAOYSA-N	181.235	2.065	0	30	AEAC	
CC1(C)CCc2cccc(CO)c2O1	95933506	ZBLTYQIDJRNBGR-UHFFFAOYSA-N	192.258	2.283	0	30	AEAC	
Cc1cccc(C)c1C1(C(=O)O)CC1	238508103	XXDNMGAWWCUERA-UHFFFAOYSA-N	190.242	2.420	0	30	AEAC	
C[C@@H]1C=C[C@@H](C(C)(C)O)CC1	34595968	JQHCVOGXBCGGSQ-RKDXNWHRSA-N	154.253	2.360	0	30	AEAC	
CC(F)(F)c1ccc(CN)cc1	107268232	COSPLSAVKJQASZ-UHFFFAOYSA-N	171.190	2.257	0	30	AEAC	in-vitro
CC1=CCCC(C)(C)[C@@H]1O	116793918	QOIDDSNHBKJZNV-MRVPVSSYSA-N	140.226	2.114	0	30	AEAC	
COc1ccc(O)c2c1CCCC2	37627805	AYNGAOKTKDMUTQ-UHFFFAOYSA-N	178.231	2.280	0	30	AEAC	
CC[C@H](C)[C@@H](C)CCN	43559425	BMRPIHRBNXNHFS-YUMQZZPRSA-N	129.247	2.017	0	30	AEAC	
OCc1ccc2c(c1)CCCS2	77268548	RFCJWQTWCZEAIJ-UHFFFAOYSA-N	180.272	2.217	0	30	AEAC	
CC(=O)c1cnc(F)c(Cl)c1	95763769	MKSTWVXUFAVPCZ-UHFFFAOYSA-N	173.574	2.077	0	30	AEAC	
C=COC(F)(F)C(F)F	1845834	DJMQRXRWMWKDAP-UHFFFAOYSA-N	144.067	2.004	0	30	AEAC	
C[C@@H]1CC(CN)C[C@@H](C)C1	78724756	RDLFPXZUZARLIS-YUMQZZPRSA-N	141.258	2.017	0	30	AEAC	
O=C(O)c1cnc(C2CCC2)s1	83275537	RKQVMDFILOTXAY-UHFFFAOYSA-N	183.232	2.109	0	30	AEAC	
O[C@H](C[C@H]1CCOC1)c1ccccc1	86357997	CWZRFQTVUOQGJV-ZYHUDNBSSA-N	192.258	2.147	0	30	AEAC	in-vitro
CCO[P@](C)(=O)c1ccccc1	2579332	DBUMHWCLHNVDFG-LBPRGKRZSA-N	184.175	2.256	0	30	AEAC	
CNc1ccc2ncccc2c1	39282026	XXTCHBBZIBFUCN-UHFFFAOYSA-N	158.204	2.277	0	30	AEAC	
CC1(C)CCC[C@H](F)C1=O	219835762	XUVMBPCNGMOXSY-LURJTMIESA-N	144.189	2.104	0	30	AEAC	
CC1(C)C(CC(=O)O)C1(C)C	238233523	GPQOSLNEDHEXAR-UHFFFAOYSA-N	156.225	2.143	0	30	AEAC	
CC(C)[C@H]1CC[C@@H](C)CC(=O)O1	1850051	GGAXPLCKKANQED-RKDXNWHRSA-N	170.252	2.374	0	30	AEAC	endogenous,in-man
CN[C@@H](C)CCCC(C)C	2000597	KYMRGVJAIFPUPQ-VIFPVBQESA-N	143.274	2.421	0	30	AEAC	in-vitro
CC(C)[C@H]1C=C[C@H]2CC(=O)[C@H]1C2	100266615	YLERCOKWZXDQRD-BBBLOLIVSA-N	164.248	2.424	0	30	AEAC	
CC(C)=C1[C@H]2C=C[C@H]1C1=NCCN=C12	100283799	HBJUHDPZPOZMHM-RKDXNWHRSA-N	186.258	2.034	0	30	AEAC	
C1=NCCn2ccc3cccc1c32	3628416	OTPGTNWGTHRYKW-UHFFFAOYSA-N	170.215	2.074	0	30	AEAC	
CC1(C)[C@H]2C3CCC(CO)(CC3)[C@H]21	4321991	FBIPUCLJOLSPKR-MBPTXSFVSA-N	180.291	2.441	0	30	AEAC	
O=C(O)[C@@]12CCCC[C@@H]1CCC2	39350381	OKTPRGBVHMUMMW-PSASIEDQSA-N	168.236	2.432	0	30	AEAC	in-vitro
O=Cc1ccc(-c2ncccn2)s1	75878485	OJPCKHJRXKMVKB-UHFFFAOYSA-N	190.227	2.018	0	30	AEAC	
CC1(C)CCC[C@]2(CCN2)C1	84179068	YWNOJUQQIZJYLR-JTQLQIEISA-N	153.269	2.319	0	30	AEAC	
Cc1csc(N)c1Br	106573667	LHHPNJOYKOEVDM-UHFFFAOYSA-N	192.081	2.401	0	30	AEAC	
Cc1ccc([C@@H](F)CN)c(C)c1	108286790	OWRVEZZUFTUOQW-JTQLQIEISA-N	167.227	2.273	0	30	AEAC	
CC(=O)C12CCC(CC1)C2	39279504	KHFLDFPQRASTFG-UHFFFAOYSA-N	138.210	2.156	0	30	AEAC	
N[C@H](C[C@H]1CCOC1)c1ccccc1	54681538	HYIULQRVPYFTAK-ZYHUDNBSSA-N	191.274	2.113	0	30	AEAC	in-vitro
C[Si]1(C)C[SiH2]C[Si](C)(C)C1	195777421	HUJZVFXFGLXFOL-UHFFFAOYSA-N	188.495	2.040	0	30	AEAC	
COC(C)(C)c1nsc(Cl)n1	86075612	IMDSTMKBEFZQGL-UHFFFAOYSA-N	192.671	2.073	0	30	AEAC	in-vitro
COc1cc(C(C)=O)c(F)cc1F	258033204	JBSGMQGUOCYPQX-UHFFFAOYSA-N	186.157	2.176	0	30	AEAC	
CCCCCC[C@@H]1C=CC(=O)O1	5820476	DKHZWQLGZWVFFH-SECBINFHSA-N	168.236	2.438	0	30	AEAC	
O=Nc1ccc(F)cc1	32303199	OJQKZDGBPNKBLU-UHFFFAOYSA-N	125.102	2.224	0	30	AEAC	
CCNc1ccc2nc(C)cnc2c1	39115251	VBUUWKKMCSYPKW-UHFFFAOYSA-N	187.246	2.370	0	30	AEAC	
c1cc2cc3c(cc2cn1)OCCO3	82767280	YPQPYWMYACLTHV-UHFFFAOYSA-N	187.198	2.006	0	30	AEAC	
Clc1cc(C2CC2)on1	211793561	YSHLQIRSBNRNBW-UHFFFAOYSA-N	143.573	2.205	0	30	AEAC	
OCC12CC(c3ccccc3)(C1)[C@H]2F	2265384768	WIAWKDXJMUGUOJ-UNXYVOJBSA-N	192.233	2.049	0	30	AEAC	
C1=NCCc2c1[nH]c1ccccc21	332024	NTYXKFHKVREUMR-UHFFFAOYSA-N	170.215	2.143	0	30	AEAC	in-vivo
COc1ccc([N+]#N)c(OC)c1	5733086	PBMBJSDHZUSGNO-UHFFFAOYSA-N	165.172	2.188	0	30	AEAC	
CCN[C@@H](C)Cc1cccc(F)c1	37992897	CKPWHLGHHXSVJI-VIFPVBQESA-N	181.254	2.366	0	30	AEAC	
C[C@H](N)c1cc2ccccc2[nH]1	78677554	QUERAHCHJWZYJF-ZETCQYMHSA-N	160.220	2.188	0	30	AEAC	
Cc1cc2ccc(Cl)cc2c(=O)[nH]1	116926523	CHXAYUSRURSBER-UHFFFAOYSA-N	193.633	2.490	0	30	AEAC	
CC(C)=CC[C@@H](C)[C@H](C)O	6036187	AWYGYJMZAKVOQO-BDAKNGLRSA-N	142.242	2.360	0	30	AEAC	
C[C@@H](c1ccccc1)[C@@H]1CCNC1	70627862	CVYCUUMRCKHGLO-CMPLNLGQSA-N	175.275	2.400	0	30	AEAC	
CC(C)C(=O)C1CCC1	83120245	PJSIVCTXKFMCHK-UHFFFAOYSA-N	126.199	2.012	0	30	AEAC	
Cc1ccc(CNCCF)cc1	87774665	BGGIRZYHKKVZBB-UHFFFAOYSA-N	167.227	2.054	0	30	AEAC	
C[C@](F)(CC1CCCC1)C(=O)O	219452356	OTKDTVFHPDYFSC-VIFPVBQESA-N	174.215	2.380	0	30	AEAC	
CC(C)C1=CC=C(CO)CC1	14588383	HBKLKBUNCSHWKO-UHFFFAOYSA-N	152.237	2.281	0	30	AEAC	
O=C1CCn2c1cc1ccccc12	39017559	LYKSBSFEUFSEIQ-UHFFFAOYSA-N	171.199	2.228	0	30	AEAC	
CCc1ccc(C)cc1N	39208678	FIMHITJJXWDMDZ-UHFFFAOYSA-N	135.210	2.140	0	30	AEAC	
CCOC(=O)c1c(C)noc1C1CC1	95348119	NJELKGHXZJNPDB-UHFFFAOYSA-N	195.218	2.037	0	30	AEAC	in-vitro
CC(C)Oc1ncc(N)cc1Cl	138536871	CDECSSNEHBQLGS-UHFFFAOYSA-N	186.642	2.104	0	30	AEAC	
C[C@@H](O)c1cc(C(C)(C)C)ccn1	139341091	LUCMPRMHMZTCRR-MRVPVSSYSA-N	179.263	2.432	0	30	AEAC	
OCC[C@@H]1CCc2ccccc21	15809883	HIDATFJPKUJBHH-JTQLQIEISA-N	162.232	2.099	0	30	AEAC	in-vitro
CCCNc1cccc(F)c1N	37419131	CVDJFPZPQFGRHW-UHFFFAOYSA-N	168.215	2.230	0	30	AEAC	in-vitro
Cc1cc2cccc(O)c2cn1	95630912	VFQFUVDXDKKNEP-UHFFFAOYSA-N	159.188	2.249	0	30	AEAC	
C1=NC2=Cc3ccccc3CC2=N1	95922994	SZNCTJHKIBEVQU-UHFFFAOYSA-N	168.199	2.067	0	30	AEAC	
c1ccc2[nH]c(CNC3CC3)cc2c1	22863351	LJBSGGMAGATZTF-UHFFFAOYSA-N	186.258	2.420	0	30	AEAC	
COC(=O)c1cc(C)c(C)s1	34075786	XXADHBPGMPBSBE-UHFFFAOYSA-N	170.233	2.152	0	30	AEAC	
CCOC(=O)[C@@H]1C[C@H]1C(C)(C)C	39427368	UEAHPEKJCDBVDS-HTQZYQBOSA-N	170.252	2.232	0	30	AEAC	
COc1cccc(O)c1OC(C)C	85224463	MHADPEYZQZJQTI-UHFFFAOYSA-N	182.219	2.188	0	30	AEAC	
c1cnc2c(c1)Cc1cccnc1-2	38220451	YLRBBYWLBNWYGZ-UHFFFAOYSA-N	168.199	2.048	0	30	AEAC	
Fc1cccc2c1CC=C2	71259688	IDCSPTACTGMXON-UHFFFAOYSA-N	134.153	2.395	0	30	AEAC	
NCc1coc2ccc(F)cc12	82304134	IPSVCIJNUZTGBX-UHFFFAOYSA-N	165.167	2.031	0	30	AEAC	
Oc1ccc(Cc2cscn2)cc1	197528881	QYDNEOCEEZTPGB-UHFFFAOYSA-N	191.255	2.440	0	30	AEAC	
Cc1ccc(N=O)cc1	31483495	NYJYFSGMYHSTNZ-UHFFFAOYSA-N	121.139	2.393	0	30	AEAC	
CCCCOCc1cc(C)no1	39113340	DILIQUQMUBERIA-UHFFFAOYSA-N	169.224	2.300	0	30	AEAC	
CC1(C)OCCc2cc(O)ccc21	75568513	BHGVXSLDRULBMP-UHFFFAOYSA-N	178.231	2.200	0	30	AEAC	
CC[C@H](C)C(=O)OCc1ccco1	96332048	FWHTZOMSKMABHQ-QMMMGPOBSA-N	182.219	2.369	0	30	AEAC	
CC(C)c1cnc(Cl)c(N)c1	201694352	VUISZXHXUHUWPW-UHFFFAOYSA-N	170.643	2.441	0	30	AEAC	
CCO[C@@H]1O[C@H](C)C[C@H]1C(C)C	307695645	FSQVZRUCDHIMTC-KXUCPTDWSA-N	172.268	2.430	0	30	AEAC	
CN1CCC[C@H]1COc1ccccc1	26379930	GXHUWYAGVDTPAX-NSHDSACASA-N	191.274	2.160	0	30	AEAC	
C[C@](O)(c1ccccc1)c1cccnc1	37761245	ZBYCASUSRAVZQU-ZDUSSCGKSA-N	199.253	2.337	0	30	AEAC	
Cc1cc([C@H](C)N)cs1	78677525	LHRQYAFYBUFYBN-LURJTMIESA-N	141.239	2.076	0	30	AEAC	
Cn1ccc([C@H](O)C2CCCCC2)n1	83572153	RHTBYFMSDLULMM-LLVKDONJSA-N	194.278	2.034	0	30	AEAC	in-vitro
CC(=O)C[C@@]12CCC[C@H]1C2	100101027	SQTCHBUCXXGLIN-DTWKUNHWSA-N	138.210	2.156	0	30	AEAC	
NC1CC(C2CCCCC2)C1	143865884	HRPGWBVQQDESJU-UHFFFAOYSA-N	153.269	2.304	0	30	AEAC	
CC1(C[C@H]2CCC(F)(F)C2)CNC1	301040187	YXIVULUEXWUATC-MRVPVSSYSA-N	189.249	2.421	0	30	AEAC	
COc1ccc([C@H](N)C2CC2)cc1F	3739170	VGILOFBZADFBBZ-LLVKDONJSA-N	195.237	2.244	0	30	AEAC	
CCc1cc(C)cc(C)c1N	5140296	VBOWSMQIENLDDN-UHFFFAOYSA-N	149.237	2.448	0	30	AEAC	
CC1(C)[C@@H](N)[C@@H]1c1ccccc1	39135687	NFISWOCMUKKIGN-UWVGGRQHSA-N	161.248	2.137	0	30	AEAC	
c1ccc([C@@H]2C[C@H]3CNC[C@H]32)cc1	118650837	ZEICVRUUVHTYRQ-SDDRHHMPSA-N	173.259	2.010	0	30	AEAC	
CC1(C)CCCCC[C@@H]1O	34343000	OYCABOPCPGTMKL-QMMMGPOBSA-N	142.242	2.338	0	30	AEAC	
Cc1nnc2cccc3c2c1CC3	38635749	QKHJMTICNLAHEA-UHFFFAOYSA-N	170.215	2.037	0	30	AEAC	
CCC(=CO)CC	114439815	MJTTYAJZCLTCNX-UHFFFAOYSA-N	100.161	2.248	0	30	AEAC	
CC(C)(O)CC1(CO)CCCCC1	173636	AOFUTLGXAULMEF-UHFFFAOYSA-N	186.295	2.090	0	30	AEAC	
O=C1C[C@@H]2C[C@H]1[C@H]1[C@H]3C=C[C@H](C3)[C@@H]21	146252335	AWDQKLULSIAWOR-FARSXFODSA-N	174.243	2.034	0	30	AEAC	
C[C@H]1CCc2cccc(O)c21	6037785	HZJPNSZTILZSPN-ZETCQYMHSA-N	148.205	2.442	0	30	AEAC	
CC1=CC[C@@H]2[C@H]1C(=O)C2(C)C	14822273	JVEJBTZZORGEKF-SFYZADRCSA-N	150.221	2.178	0	30	AEAC	
C[C@H]1CCCC[C@H]1CCN	40541329	BXKLFCREVJPUJY-IUCAKERBSA-N	141.258	2.162	0	30	AEAC	in-vitro
CC(C)[C@@H](O)Cc1ccsc1	53783991	LFGRFMUSEKTIBN-VIFPVBQESA-N	170.277	2.308	0	30	AEAC	
CC[C@@]1(NC)C[C@H]2CC[C@H]1C2	604971582	BKUXFGWLJDZSMK-LPEHRKFASA-N	153.269	2.175	0	30	AEAC	
CCC(=O)Nc1cc(F)ccc1C	78762	IODAARBXZJXGLP-UHFFFAOYSA-N	181.210	2.483	0	30	AEAC	
C=CC(=O)Oc1cccc2cccnc12	5157585	XJCKBNNSMUEHQQ-UHFFFAOYSA-N	199.209	2.326	0	30	AEAC	
CCC(C)(C)[C@H](C)CCO	33605501	OLRPKAJSAOYYCY-MRVPVSSYSA-N	144.258	2.441	0	30	AEAC	
CCCCC[C@@H]1CC[C@H](C(=O)O)O1	308204105	RRCYNWGXMCGPQQ-RKDXNWHRSA-N	186.251	2.199	0	30	AEAC	
Cc1cc2sccc2c(N)n1	39123437	SLYSHGDQYNGBDF-UHFFFAOYSA-N	164.233	2.187	0	30	AEAC	
NNc1nc2cc3ccccc3cc2[nH]1	95923178	DERBCTGKIAGVPC-UHFFFAOYSA-N	198.229	2.002	0	30	AEAC	
C[C@@H]1CN2CCCc3cccc(c32)N1	95923971	RSGAMAQQQKLOGD-SECBINFHSA-N	188.274	2.253	0	30	AEAC	
CN(C)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2	2265357451	LGQPYDNHZPYIRL-ORZCXNSNSA-N	179.307	2.373	0	30	AEAC	
Cc1noc(-n2cccc2)c1C	138072	LASGGRUCCAHNAW-UHFFFAOYSA-N	162.192	2.082	0	30	AEAC	
C[C@H]1Cc2ccccc2[C@]1(C)O	33637876	XTBOPEPHSCCUBK-GZMMTYOYSA-N	162.232	2.086	0	30	AEAC	
O=C(O)C[C@H]1CCCCC1(F)F	84302805	PYJHBTUGLMWADR-ZCFIWIBFSA-N	178.178	2.287	0	30	AEAC	
OC[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100527148	YAQCYZLLBMLGOB-MFDAYCCISA-N	166.264	2.051	0	30	AEAC	
COC[C@](C)(N)c1ccc(Cl)cc1	53173647	PXCVTTDGFOHOLF-JTQLQIEISA-N	199.681	2.160	0	30	AEAC	
CCCCC[C@H](O)C1CC1	53784675	WORZTKGENJDWCD-VIFPVBQESA-N	142.242	2.338	0	30	AEAC	
CC(C)(COC1CCCC1)C(=O)O	86593118	RKTHAMNTXVWQTK-UHFFFAOYSA-N	186.251	2.056	0	30	AEAC	
Clc1ccc2c(C3CC3)n[nH]c2n1	96300565	MSOHKODTXOXXEB-UHFFFAOYSA-N	193.637	2.489	0	30	AEAC	
CCC(F)(F)C(C)(C)C(=O)O	147771517	CCFJMGVBSZFNHW-UHFFFAOYSA-N	166.167	2.143	0	30	AEAC	
Cc1cc([C@@H](C)N)ncc1Cl	238418600	MACVAEJOQWLVHY-ZCFIWIBFSA-N	170.643	2.063	0	30	AEAC	
c1coc([C@H]2NCC23CCCC3)c1	307030478	PNSHDXCAJGLLCA-SNVBAGLBSA-N	177.247	2.484	0	30	AEAC	
Cc1cnc(CC(C)C)c(C)n1	2516015	PBBZXNLEMPGGCH-UHFFFAOYSA-N	164.252	2.292	0	30	AEAC	
CC(C)(C)[C@@H]1CCCC[C@@]1(N)C(=O)O	19485248	ZCGHTWMGKAQPTM-KWQFWETISA-N	199.294	2.005	0	30	AEAC	
CC[C@H](C)c1cncc(C)n1	198713038	HRTNNYGIXSSFFG-ZETCQYMHSA-N	150.225	2.299	0	30	AEAC	
CCN1CCC[C@H]1c1cccnc1	5422400	VXSLBTSUIZUVFX-NSHDSACASA-N	176.263	2.238	0	30	AEAC	in-vitro
c1cnc2c(c1)ccc1[nH]cnc12	39348628	RHKWIGHJGOEUSM-UHFFFAOYSA-N	169.187	2.111	0	30	AEAC	
CCOC(=N)C(C)(C)C	100636517	NOIYXBJLQAJGHF-UHFFFAOYSA-N	129.203	2.046	0	30	AEAC	
Cc1ccc2c(c1F)CCC2=O	104682007	DTMFFJVAEGTLHX-UHFFFAOYSA-N	164.179	2.263	0	30	AEAC	
CC(C)=C(CO)C(C)(C)C	33609559	SLNIZIFYEXEDLP-UHFFFAOYSA-N	142.242	2.361	0	30	AEAC	
Oc1cc2c(cc1F)CCCC2	39127898	KNRQRBNALPBOOD-UHFFFAOYSA-N	166.195	2.410	0	30	AEAC	
N[C@@H]1CCO[C@@H](c2cccc(F)c2)C1	69851228	AAHGDBJMEUQOGZ-GHMZBOCLSA-N	195.237	2.005	0	30	AEAC	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	257157202	PLPOOSRONAYTQI-SQQIUAQRSA-N	180.247	2.143	0	30	AEAC	
C[C@H](O)[C@H]1CC2CCC1CC2	3124455	XYLPDVMSRHJRAY-AUXWQGHOSA-N	154.253	2.194	0	30	AEAC	
C/C=C/C=C/C(=O)OCC(C)C	5132797	LPMAVIRJZLOTCU-YTXTXJHMSA-N	168.236	2.318	0	30	AEAC	
Cc1ccc(C)c2c1NCCN2	5160528	DJVBBBRKTTVZCV-UHFFFAOYSA-N	162.236	2.141	0	30	AEAC	
CC1(C)CCC(C)(C)C1N	39434527	NASSFFNUSVZSCX-UHFFFAOYSA-N	141.258	2.160	0	30	AEAC	
CC[C@@H]1CCC[C@H](CN)C1	70562453	MVIPLNSZVUGYOV-BDAKNGLRSA-N	141.258	2.162	0	30	AEAC	
CC[C@H](CC(=O)O)CC(F)(F)F	82718938	ZDFPCPUBMRANBV-RXMQYKEDSA-N	184.157	2.440	0	30	AEAC	
CC/C=C(\C)[C@H]1OC[C@@H](C)O1	137670176	UAGVSTISKXJXEM-FQDVODHFSA-N	156.225	2.104	0	30	AEAC	
O=C(O)C[C@@H]1C[C@H]1Cc1ccccc1	216209174	KTDHPPIRNPDLLC-MNOVXSKESA-N	190.242	2.340	0	30	AEAC	
CCOC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	250654980	AUTDAVPVPASYDM-GUBZILKMSA-N	182.263	2.376	0	30	AEAC	
FC1(F)CN[C@H]2CCCC[C@H]2C1	306364975	GKLJPCTWWADROS-YUMQZZPRSA-N	175.222	2.174	0	30	AEAC	
COC1=NCCCCCCC1	387807489	LASMCKWPOJIGJU-UHFFFAOYSA-N	155.241	2.386	0	30	AEAC	
C[C@H]1CN[C@H](c2ccccc2)C1	3705297	OVCVERGEPCICMG-KOLCDFICSA-N	161.248	2.357	0	30	AEAC	in-vitro
Cc1cccc2c1cc1n2CCNC1	39115156	MQLUNELUIXHDHZ-UHFFFAOYSA-N	186.258	2.053	0	30	AEAC	
Cc1nccnc1-c1ccc(C=O)cc1	149020718	JBMPHJXIDMVBOX-UHFFFAOYSA-N	198.225	2.265	0	30	AEAC	
c1ccc(Cc2ccn[nH]2)cc1	5286344	KTFGWHSLIOZEKH-UHFFFAOYSA-N	158.204	2.001	0	30	AEAC	
CCCCC(C)(C)COC(N)=O	31622967	SQJXXQLYUABPRW-UHFFFAOYSA-N	173.256	2.298	0	30	AEAC	
C=Cc1ccc(CCN(C)C)cc1	33606380	OHDSHGBRKMRPHC-UHFFFAOYSA-N	175.275	2.434	0	30	AEAC	
CC/C(=C\c1cccc(N)c1)C(=O)O	33953383	DHELLYXEESJYNP-RMKNXTFCSA-N	191.230	2.147	0	30	AEAC	
CCOC(=O)c1sc(N)cc1CC	39280776	BSXJUCPZNADKGD-UHFFFAOYSA-N	199.275	2.069	0	30	AEAC	
N[C@@H]1CCCNc2ccc(F)cc21	95751325	BZRPXYDSRAQFMR-SECBINFHSA-N	180.226	2.031	0	30	AEAC	
CC1(C)CC(CN)(C(F)(F)F)C1	409424577	HBSULWWIQVGFDU-UHFFFAOYSA-N	181.201	2.314	0	30	AEAC	
CNC(=O)Sc1ccc(C)cc1	2018552	QGAUXQOYLNHWDG-UHFFFAOYSA-N	181.260	2.427	0	30	AEAC	
NC1(c2cc3ccccc3o2)CC1	62798072	NIFUGNDCWNGZOD-UHFFFAOYSA-N	173.215	2.381	0	30	AEAC	in-vitro
CCc1ncsc1Br	72192139	ASRGRASILZWIRJ-UHFFFAOYSA-N	192.081	2.468	0	30	AEAC	
C[C@@H](N)c1cccc(N2CCCC2)c1	74941696	AISTVZGIGYAOLQ-SNVBAGLBSA-N	190.290	2.307	0	30	AEAC	in-vitro
O=Cc1ccc(-c2cnccn2)s1	104400739	AACWONRRMMQICW-UHFFFAOYSA-N	190.227	2.018	0	30	AEAC	
COC[C@@H](O)c1ccccc1Cl	49672203	SSAQTBNCCGHMCZ-SECBINFHSA-N	186.638	2.020	0	30	AEAC	
Fc1cccc(Cc2c[nH]cn2)c1	104397276	MNOXXWWDTDEEAE-UHFFFAOYSA-N	176.194	2.140	0	30	AEAC	
Cc1ccc2c(c1)NC(=O)CS2	107127008	ICGCQATWKXCDDJ-UHFFFAOYSA-N	179.244	2.039	0	30	AEAC	
COCCC1SCCCS1	142288474	GQRVNLYPDDGITK-UHFFFAOYSA-N	178.322	2.219	0	30	AEAC	in-vitro
Nc1ccc([C@H]2CCC(=O)C2)cc1	238596649	BZXDAJHUFAFQCS-VIFPVBQESA-N	175.231	2.105	0	30	AEAC	
C[C@@H](N)c1coc2ccccc12	82405088	IMDAWZCPOGRWLC-SSDOTTSWSA-N	161.204	2.453	0	30	AEAC	in-vitro
Nc1ccc([C@@H]2CCC(=O)C2)cc1	238589893	BZXDAJHUFAFQCS-SECBINFHSA-N	175.231	2.105	0	30	AEAC	
Cc1ccc(P(C)C)cc1	2560545	SBKKNXWJUVBJKE-UHFFFAOYSA-N	152.177	2.362	0	30	AEAC	
C[C@@H]1C(=O)C[C@H]2C[C@@H]1C2(C)C	5752287	MQPHVIPKLRXGDJ-RNJXMRFFSA-N	152.237	2.258	0	30	AEAC	endogenous,in-man
Cc1ccccc1[C@@H]1OC[C@@H](C)O1	38615471	FBCXATUWPYULPO-MWLCHTKSSA-N	178.231	2.429	0	30	AEAC	
CC1(C)CCC[C@](C)(F)C1=O	39088753	XCCNEYHYEHDTMX-VIFPVBQESA-N	158.216	2.494	0	30	AEAC	
Clc1ccc2oncc2c1	39218527	LPAMQJCJSQGMHG-UHFFFAOYSA-N	153.568	2.481	0	30	AEAC	
Cc1ccc(-c2cnccn2)cc1N	69048751	GWMUOQKIJMEOMG-UHFFFAOYSA-N	185.230	2.034	0	30	AEAC	in-vitro
c1cc2c(ccc3nc[nH]c32)[nH]1	78274795	CPKVLXBRTAAKLL-UHFFFAOYSA-N	157.176	2.044	0	30	AEAC	
NC(=S)C1(c2ccccc2F)CC1	95094354	CZWXANWVCYMAKX-UHFFFAOYSA-N	195.262	2.143	0	30	AEAC	
Clc1ccnc2c1CCCN2	95764342	DRWCZXDPDAMGQK-UHFFFAOYSA-N	168.627	2.093	0	30	AEAC	
C=Cc1nc2cc(OC)ccc2n1C	95922659	ZONRBWXBMNASSS-UHFFFAOYSA-N	188.230	2.225	0	30	AEAC	
O=C(O)C[C@H]1CCCC2(CC2)C1	642878862	YJSFULSISMHCAJ-MRVPVSSYSA-N	168.236	2.432	0	30	AEAC	
O=C(O)[C@H]1CC[C@H]1c1ccc(F)cc1	87925056	MABRDUWQBLUQEV-UWVGGRQHSA-N	194.205	2.404	0	30	AEAC	in-vitro
FC(F)(F)Oc1cnc(Cl)cn1	238853046	ICXFWEHIUZEZEK-UHFFFAOYSA-N	198.531	2.029	0	30	AEAC	
CC(=O)O[C@@H]1CC[C@H]2CCC[C@H]21	256081293	IKLDZMFNXHKBOL-OPRDCNLKSA-N	168.236	2.128	0	30	AEAC	
CC1=CC[C@@H](C)[C@H](C2OCCO2)C1	38637280	HEEXZQAYTWROCH-NXEZZACHSA-N	182.263	2.352	0	30	AEAC	
C[C@@H](N)c1nc(Cl)ccc1Cl	83591889	NKAAOKQCDNAZIK-SCSAIBSYSA-N	191.061	2.408	0	30	AEAC	
CO[C@@H](C)C(=O)Cc1cccc(C)c1	86574519	CHAFLVGZAZNVBP-JTQLQIEISA-N	192.258	2.142	0	30	AEAC	
S=C(S)c1nc2ccccc2[nH]1	95923024	GKTZAVGIVRLMFJ-UHFFFAOYSA-N	194.284	2.168	0	30	AEAC	
Cc1ccnc(C)c1C	31622325	HOPRXXXSABQWAV-UHFFFAOYSA-N	121.183	2.007	0	30	AEAC	
Cc1ccc2ncc(N)cc2c1	33464495	QDPBVCBIVGJSGZ-UHFFFAOYSA-N	158.204	2.125	0	30	AEAC	
Cc1nc(Br)c(C)o1	40544451	QAOVQJKBGPOIQG-UHFFFAOYSA-N	176.013	2.054	0	30	AEAC	
CSc1ccc(Cl)nc1	115333989	GKQDGTBDVTVIDS-UHFFFAOYSA-N	159.641	2.457	0	30	AEAC	
O=Cc1ccc(C(F)(F)F)c(F)n1	307109039	MKWATYKDGHIWFD-UHFFFAOYSA-N	193.099	2.052	0	30	AEAC	
CCCCCCN(C)N=O	5511612	IHGPEUQKUIKKIR-UHFFFAOYSA-N	144.218	2.180	0	30	AEAC	
CC(C)(C)O[C@H]1CCCC[C@@H]1N	20510692	VCNZTIZYJATTQE-IUCAKERBSA-N	171.284	2.071	0	30	AEAC	
Cc1ccc(C)c(C#N)c1C#N	34349078	YAAWCVHNQITNBC-UHFFFAOYSA-N	156.188	2.047	0	30	AEAC	
O=C1CC[C@@H](c2cncc(F)c2)C1	70738107	WFGPIEWLJXUTNQ-SSDOTTSWSA-N	179.194	2.057	0	30	AEAC	
CO[C@@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	256080812	SIARUXURUGLXOZ-MFDAYCCISA-N	164.248	2.234	0	30	AEAC	
O=C(O)c1cc2nc(Cl)ccc2o1	691957642	XADQDNHPHVIZAJ-UHFFFAOYSA-N	197.577	2.179	0	30	AEAC	
CC(C)CC[C@@H]1OC(=O)C[C@H]1C	6030662	IENYEYYNDKAHNV-BDAKNGLRSA-N	170.252	2.374	0	30	AEAC	
CSc1ccccc1[C@H](C)N	38063742	NEDKHXZAHJNUOU-ZETCQYMHSA-N	167.277	2.428	0	30	AEAC	
Nc1ccc2cccc(N)c2c1	39119022	ZDWYJINCYGEEJB-UHFFFAOYSA-N	158.204	2.004	0	30	AEAC	
CC(C)[C@@H](C)c1cc(N)on1	69687876	FDIQAXLFPWZVJX-ZCFIWIBFSA-N	154.213	2.016	0	30	AEAC	in-vitro
c1ccc2c(c1)CCN(C1CC1)CC2	216674655	CHTPSEUITHCYDY-UHFFFAOYSA-N	187.286	2.250	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@@H]1O	256443157	RJNIZQGVDMOFKQ-DDYHOKDCSA-N	180.291	2.440	0	30	AEAC	
O=C(O)[C@@H]1[C@H]2CC[C@]21c1ccccc1	306241362	KXNOWCYFWLUUPV-SCVCMEIPSA-N	188.226	2.049	0	30	AEAC	
Cc1cccn2c(N=O)cnc12	5386222	PIIXTRVJOQPPPF-UHFFFAOYSA-N	161.164	2.041	0	30	AEAC	
COC(=O)[C@H]1[C@H]2CC[C@H](C2)C1(C)C	38614774	RIRHRDQSVNKELB-DJLDLDEBSA-N	182.263	2.232	0	30	AEAC	
CC[C@@H]1CCC[C@]1(C)C(=O)O	218135584	YIRGPSLDJHOWJT-APPZFPTMSA-N	156.225	2.287	0	30	AEAC	
Fc1cnc2c(Cl)c[nH]c2c1	44712922	ACHXCTDYMIHJFQ-UHFFFAOYSA-N	170.574	2.355	0	30	AEAC	in-vitro
CCc1ccc(C(=O)O)cc1C	139525809	BXPYYJOGXZOSHL-UHFFFAOYSA-N	164.204	2.256	0	30	AEAC	
CC(C)CCOC(C)(C)CCO	147355579	DMFOAWZLEDNCJY-UHFFFAOYSA-N	174.284	2.210	0	30	AEAC	
CC[C@H](C)C/C(C)=C/C(=O)O	307696453	DMKIZABDTFKNEL-DGUDBNDOSA-N	156.225	2.454	0	30	AEAC	
CC(=O)Oc1ccc2cc[nH]c2c1	34310576	AQPAAQVLJBZFCV-UHFFFAOYSA-N	175.187	2.093	0	30	AEAC	
OCc1c(Cl)ccc2cccnc12	95347589	GAXWGAXWVVGHHI-UHFFFAOYSA-N	193.633	2.381	0	30	AEAC	in-vitro
Cc1ccc2cc(F)ccc2[n+]1C	150357	WQQRQIKYNPJPOI-UHFFFAOYSA-N	176.214	2.112	0	30	AEAC	
COC[C@H](C)c1ccccc1	33605343	JSLADQCPHDFYDG-VIFPVBQESA-N	150.221	2.437	0	30	AEAC	
C=C[C@@H]1[C@@H](C(=O)Cl)[C@@H]2C=C[C@H]1C2	95923336	SQGKSXSCVIGWQS-KZVJFYERSA-N	182.650	2.376	0	30	AEAC	
O=C1C=C(c2ccccc2)/C(=C\F)N1	100423743	UMRFVGALJMRYMF-JXMROGBWSA-N	189.189	2.011	0	30	AEAC	
Cc1csc2c(N(C)C)ncnc12	82174	DWWSRZDFYZYCLE-UHFFFAOYSA-N	193.275	2.066	0	30	AEAC	
CC(C)C[C@H](O)c1ccc(O)cc1	5759831	JTWGVWIVAIFTQG-NSHDSACASA-N	180.247	2.472	0	30	AEAC	
CCOC(=O)[C@@H]1C[C@@H]1C(C)(C)C	39427364	UEAHPEKJCDBVDS-SFYZADRCSA-N	170.252	2.232	0	30	AEAC	
C[C@@H]1CNc2cc(F)c(F)cc2O1	62520407	GNRZBWDGLUNUGO-RXMQYKEDSA-N	185.173	2.158	0	30	AEAC	
NC(=S)c1coc2ccccc12	83963868	NJIWESZUAHUKJH-UHFFFAOYSA-N	177.228	2.067	0	30	AEAC	
CC(=O)c1ccc(-c2ncc[nH]2)cc1	89202720	SMBRAWKXAIEJEJ-UHFFFAOYSA-N	186.214	2.279	0	30	AEAC	
CCN(CC)C[Si](C)(C)C	195754820	NOJOYCXFJUTKLP-UHFFFAOYSA-N	159.349	2.206	0	30	AEAC	
Cc1nc(N)ncc1-c1ccccc1	306730074	PDHQHWLHHMWGAR-UHFFFAOYSA-N	185.230	2.034	0	30	AEAC	
O=C(O)c1cc(Cl)n2ccccc12	514266565	NSODOFRCXRBFRC-UHFFFAOYSA-N	195.605	2.291	0	30	AEAC	
OC[C@H]1CCC=CCCC1	33841467	UOZVYEMGCKZCNC-VIFPVBQESA-N	140.226	2.115	0	30	AEAC	
CC1(C)[C@H]2CC(=O)C3(CC3)[C@@H]1C2	39651783	DWGXQWXPVHNLHF-HTQZYQBOSA-N	164.248	2.402	0	30	AEAC	
CC[C@H](C)OCc1ccncc1	238790225	SVGUUCYGQIGHSY-VIFPVBQESA-N	165.236	2.397	0	30	AEAC	
CC[C@@H]1C[C@H]2C[C@H]1C[C@@H]2OC	256080825	UNUPWPQAAUTOII-KATARQTJSA-N	154.253	2.458	0	30	AEAC	
CCOc1cccc(F)c1[C@H](C)N	19873126	WSXUFDWFIFVRGN-ZETCQYMHSA-N	183.226	2.244	0	30	AEAC	
CC(C)(C)OC(=O)N[C@H]1C=CC=CC1	39091128	KSJAHZNTQOKOMH-VIFPVBQESA-N	195.262	2.396	0	30	AEAC	
CCOC(=N)[C@H](O)c1ccccc1C	39134975	KAZHXADIJIPYRT-SNVBAGLBSA-N	193.246	2.042	0	30	AEAC	
COc1ccc([C@H]2CCCN2)c(F)c1	72201673	RLSHYPATHAWPAR-LLVKDONJSA-N	195.237	2.259	0	30	AEAC	
CCOc1ccc2c(c1)SCC2=O	104303705	WYNACKHHQNKNFI-UHFFFAOYSA-N	194.255	2.374	0	30	AEAC	
CC(C)(C)O[C@H](C(=O)O)C(C)(C)C	200445081	OADAPUJHLBFGOF-SSDOTTSWSA-N	188.267	2.301	0	30	AEAC	
Fc1nc(Cl)c(F)c(F)c1F	32222773	PZKCMMYXVQQOKQ-UHFFFAOYSA-N	185.507	2.291	0	30	AEAC	
N[C@@H]1CCCCC12CCCC2	34435881	KUODKTLZDFOEOB-SECBINFHSA-N	153.269	2.448	0	30	AEAC	in-vitro
CCc1ccc(N)c(O)c1CC	59571640	STWMFTOXYDGFSF-UHFFFAOYSA-N	165.236	2.099	0	30	AEAC	
CCn1ccc2cc(CNC)ccc21	70631502	OCQXLYHRMYNSIA-UHFFFAOYSA-N	188.274	2.381	0	30	AEAC	
O=C1c2ccccc2OCC12CCC2	107419191	OXTXVDWZAGAPLO-UHFFFAOYSA-N	188.226	2.432	0	30	AEAC	
Fc1cccc2nc(Cl)ncc12	238555254	UKRKEEZGZNFNOM-UHFFFAOYSA-N	182.585	2.422	0	30	AEAC	
CC1=CC[C@H]2[C@H]1C(=O)C2(C)C	14822275	JVEJBTZZORGEKF-YUMQZZPRSA-N	150.221	2.178	0	30	AEAC	
COc1ccc([C@H](C)N)c(C)c1OC	213866197	XYVUTVLUGSLLTK-QMMMGPOBSA-N	195.262	2.032	0	30	AEAC	in-vitro
CC(C)(C)C1CC(CO)C1	216126207	ASBQKWKENHPEOI-UHFFFAOYSA-N	142.242	2.051	0	30	AEAC	
C[C@H]1CC[C@@H](C(N)=S)CC1	642882431	ZCWQWWREZCGLPD-KNVOCYPGSA-N	157.282	2.099	0	30	AEAC	
COc1ccc([C@@H]2CCC2=O)cc1	39268810	PNIOSZMFYMXENC-JTQLQIEISA-N	176.215	2.142	0	30	AEAC	
Cc1cc2ccoc2nc1C	45787069	ZVZFEJIVZQSMCZ-UHFFFAOYSA-N	147.177	2.445	0	30	AEAC	
Cln1cnc2ccccc21	34305072	QHPMUZRQTOYDJQ-UHFFFAOYSA-N	152.584	2.038	0	30	AEAC	
CC(C)C1CN(C2CCC(=O)CC2)C1	86662635	GKAGTPIMTNVHBK-UHFFFAOYSA-N	195.306	2.086	0	30	AEAC	
C=C1c2nncn2[C@@H]2CCCC[C@@H]12	144608719	NCWKFBDCQLZCDJ-DTWKUNHWSA-N	175.235	2.036	0	30	AEAC	
CCOC(=O)C1(F)CCCCC1	199313638	IKDDYUFCEQGKKI-UHFFFAOYSA-N	174.215	2.222	0	30	AEAC	
CCC[C@H]1CCC(=O)[C@@H](OC)C1	306333226	SLRDAVXRCCQBHO-WPRPVWTQSA-N	170.252	2.171	0	30	AEAC	
CC(=O)[C@H]1C=C[C@H]2C=CC=C[C@H]21	39071000	RRQVCABYKUIXBQ-GMTAPVOTSA-N	160.216	2.120	0	30	AEAC	
Oc1ccccc1-c1c[nH]c(Cl)n1	257878213	UYWGULLVGRVRJO-UHFFFAOYSA-N	194.621	2.436	0	30	AEAC	
Fc1nsc2ccccc12	2265360035	OBVOKGRBICVGQC-UHFFFAOYSA-N	153.181	2.435	0	30	AEAC	
CCCC1=NC[C@H](C)N=C1C	33951722	SGOSUXXYOOOVJA-ZETCQYMHSA-N	152.241	2.091	0	30	AEAC	
C[C@H]1CC(C)(C)C[C@H](N)[C@H]1F	39088804	ANZOWCAXIUXQAB-FXQIFTODSA-N	159.248	2.108	0	30	AEAC	
CC[C@](C)(N)c1nc(C)c(C)s1	41059576	LQQLFCXZEOHOIJ-VIFPVBQESA-N	184.308	2.344	0	30	AEAC	
Sc1ccc([C@@H]2CCCN2)cc1	72201520	NGSOWAPOZAGFEY-JTQLQIEISA-N	179.288	2.400	0	30	AEAC	
CCCCC(=S)OC	114266186	PSLJJIWWAUDWTE-UHFFFAOYSA-N	132.228	2.150	0	30	AEAC	
CC/C=C/C(OCC)OCC	5761824	LMEVRZONMYHVAF-BQYQJAHWSA-N	158.241	2.352	0	30	AEAC	
CSc1cccc(O)c1C(C)=O	258080673	NBOOPWRKHOOKGH-UHFFFAOYSA-N	182.244	2.317	0	30	AEAC	
C=C=CC1(OC(=O)NC)CCCCC1	39091171	DWRVMGYWRXNJEE-UHFFFAOYSA-N	195.262	2.386	0	30	AEAC	
CCCNc1nc(Cl)ncc1F	85754933	YDVGLYUHPMULJC-UHFFFAOYSA-N	189.621	2.091	0	30	AEAC	
c1csc([C@]23CC[C@@H]2CCN3)c1	334163805	IBLLYMPPCVFDPO-SCZZXKLOSA-N	179.288	2.347	0	30	AEAC	
CC(C)C[C@H]1OCC[C@H](C)O1	6037611	ZFBLKHRAGAMZDX-IUCAKERBSA-N	158.241	2.184	0	30	AEAC	
CO[C@@H]1C=C[C@@]2(C)C=CC[C@@H]12	39089151	YENLUBQTLMVYDS-IVZWLZJFSA-N	150.221	2.154	0	30	AEAC	
CC1(C)CC2(CCC(=O)CC2)CO1	685945693	JVVNECOKAKXSDF-UHFFFAOYSA-N	182.263	2.315	0	30	AEAC	
COc1cc(Cl)cc2[nH]ncc12	14983207	TXZHYSDVONQYFJ-UHFFFAOYSA-N	182.610	2.225	0	30	AEAC	in-vitro
CCOc1ccccc1-c1ncc[nH]1	35029666	YUCQLVYHUUKRTA-UHFFFAOYSA-N	188.230	2.475	0	30	AEAC	
C[C@@H]1CCC[C@H](CCN)C1	43559362	BFZWLRTYKGGBFP-RKDXNWHRSA-N	141.258	2.162	0	30	AEAC	in-vitro
OCC(C1CCC1)C1CCC1	238856048	USKSWTGZRMFHAE-UHFFFAOYSA-N	154.253	2.195	0	30	AEAC	in-vitro
C=CC(=O)OCCCc1ccccc1	2572004	PKBZUGSITIBLFK-UHFFFAOYSA-N	190.242	2.348	0	30	AEAC	
CCC[C@H](C)[C@H](C)NCC	37949486	LYDYDXSIASJTLD-IUCAKERBSA-N	143.274	2.421	0	30	AEAC	in-vitro
C[C@H]1CC=C[C@@]12CCCC2=O	39111472	YSFCVZXVVAKZMN-WCBMZHEXSA-N	150.221	2.322	0	30	AEAC	
O=C1C(Cl)=Nc2ccccc21	39128083	YUPISCFUSYUGEY-UHFFFAOYSA-N	165.579	2.152	0	30	AEAC	
CNc1c(Cl)cncc1Cl	104393299	MXDGDGDSJQYGJK-UHFFFAOYSA-N	177.034	2.430	0	30	AEAC	
COc1ccc(C(C)(C)C)cc1CN	41206431	HXWJVGQRJZZUOD-UHFFFAOYSA-N	193.290	2.451	0	30	AEAC	
COc1ccnc2c(Cl)c[nH]c12	44713016	DZRVURWRVZSVNB-UHFFFAOYSA-N	182.610	2.225	0	30	AEAC	
COc1cc2c(cc1C)C(=O)CC2	104462535	AVWNTIXAZUBPIW-UHFFFAOYSA-N	176.215	2.133	0	30	AEAC	
CC[C@@H](N)[C@H](O)c1ccc(Cl)cc1	32009836	GYXZLJYNWLGGLH-NXEZZACHSA-N	199.681	2.111	0	30	AEAC	
C[C@H](O)CCCC(F)(F)F	82113823	MYBACPGEQCKHJA-YFKPBYRVSA-N	156.147	2.100	0	30	AEAC	
Cc1cccc(C)c1[C@H]1CCN1	95784113	LEBWGOXBPAWYTK-SNVBAGLBSA-N	161.248	2.338	0	30	AEAC	
CC[C@H](C)C(=O)[C@H]1C[C@H]1C	252618005	CZLZHOIZWUAXFT-RNJXMRFFSA-N	140.226	2.258	0	30	AEAC	
CC(C)(C)[C@H]1CCC1=O	2037723	RBVZGIAAMVLZAZ-LURJTMIESA-N	126.199	2.012	0	30	AEAC	in-vitro
CC(C)=C/C=C/C(C)=C\CO	15120751	ANRXPGZZNZBSTD-JSRXJHBZSA-N	152.237	2.447	0	30	AEAC	
CC[C@@H](O)c1cccs1	32005453	UEGBPBSUXLGTNF-ZCFIWIBFSA-N	142.223	2.192	0	30	AEAC	
BrC1=COCCC1	33836312	BOKLDMFBZUFZGT-UHFFFAOYSA-N	163.014	2.033	0	30	AEAC	in-vitro
C/C=C\NC(=O)OC(C)(C)C	100246913	FIZCCQCDGGYKLM-WAYWQWQTSA-N	157.213	2.045	0	30	AEAC	
CC1CCC(C)(C(=O)O)CC1	39217122	FHWQUVWJOVFLDJ-UHFFFAOYSA-N	156.225	2.287	0	30	AEAC	
N[C@H](CC1CCCCCCC1)C(=O)O	44283553	PSYRORCNCYQOIA-SNVBAGLBSA-N	199.294	2.149	0	30	AEAC	
O=C(O)c1ccc(F)cc1C1CC1	52886452	ILZHOPCOIVKLDI-UHFFFAOYSA-N	180.178	2.401	0	30	AEAC	
COc1cc(Cl)nc2ncccc12	143330128	BIQPPYGHMXVRFU-UHFFFAOYSA-N	194.621	2.292	0	30	AEAC	
C1=CC2C=CC=CC2C=C1	59200297	VWKKDGVKAXUQEB-UHFFFAOYSA-N	130.190	2.471	0	30	AEAC	in-vitro
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C[C@@H]1O	256443160	RJNIZQGVDMOFKQ-QUHKTUSISA-N	180.291	2.440	0	30	AEAC	
N[C@H]1CCC[C@H]1C1CCCC1	60714021	MYBGJAXNVXWOKZ-UWVGGRQHSA-N	153.269	2.304	0	30	AEAC	
Cc1cccc(CCC(=O)O)c1F	75902134	ZZYWGJGSRCIFSU-UHFFFAOYSA-N	182.194	2.151	0	30	AEAC	
CCCCN(COC(C)C)C(C)=O	39126134	LKMYIFRAJLPZGS-UHFFFAOYSA-N	187.283	2.018	0	30	AEAC	
NCc1cnc(C2CCCC2)s1	40996503	QOEJLYJCFZKRBA-UHFFFAOYSA-N	182.292	2.259	0	30	AEAC	
Cc1cc2c(c(C(=O)O)c1)NCCC2	95929772	NZPPWKLDSKVGAP-UHFFFAOYSA-N	191.230	2.051	0	30	AEAC	
C[C@@H](F)c1cccc(N)c1	107265677	FUBGXQYHDAAZOT-ZCFIWIBFSA-N	139.173	2.299	0	30	AEAC	
c1ccc2c(c1)CNC21CCC1	2265385740	MJESPJQIOHJPDM-UHFFFAOYSA-N	159.232	2.169	0	30	AEAC	
CC[C@H](C)[C@H]1CCCC1=O	32228578	WVPBKXPDHMXIKD-JGVFFNPUSA-N	140.226	2.402	0	30	AEAC	
NCCCCc1ccc(F)c(F)c1	36156482	UKLXGBLKUSXMIU-UHFFFAOYSA-N	185.217	2.246	0	30	AEAC	in-vitro
Cc1nc(N)ccc1C(C)C	85729233	MFACIYCXWMHIRG-UHFFFAOYSA-N	150.225	2.096	0	30	AEAC	
CC1(C)CCc2occc2C1=O	107401531	QFCSPTZWBSTELW-UHFFFAOYSA-N	164.204	2.435	0	30	AEAC	
CSC(=S)OC(C)C	5760832	GNGKJKOKYSKNNW-UHFFFAOYSA-N	150.268	2.059	0	30	AEAC	
Nc1cc2cc(F)cc(F)c2[nH]1	14985661	KARHMBDQAHOFOO-UHFFFAOYSA-N	168.146	2.028	0	30	AEAC	
CSc1ccc(N)c(C)c1	34278441	JKYNEUYDCSNWAO-UHFFFAOYSA-N	153.250	2.299	0	30	AEAC	
CC(=O)O[C@@H]1CC[C@H]2CCC[C@@H]21	38646195	IKLDZMFNXHKBOL-KXUCPTDWSA-N	168.236	2.128	0	30	AEAC	
C=Cc1cc(C(C)=O)c(C)o1	39069696	DSMFQJYOFIRTLQ-UHFFFAOYSA-N	150.177	2.434	0	30	AEAC	
CCC1=NCCC[C@@H]1C	39095877	SUZDQUFJXSJKGZ-ZETCQYMHSA-N	125.215	2.267	0	30	AEAC	
CC(C)C[C@@H]1CN[C@H](CC(C)C)CN1	62568347	PCIZNFXJQOGTNN-VXGBXAGGSA-N	198.354	2.009	0	30	AEAC	
N[C@@H]1CCCC[C@@H]1CC(F)(F)F	82395999	WSUQSKKRQJAQFI-RNFRBKRXSA-N	181.201	2.456	0	30	AEAC	
OCC1(Cc2ccc(F)cc2)CC1	85037336	ZMYSHCXWFHJOIL-UHFFFAOYSA-N	180.222	2.141	0	30	AEAC	in-vitro
FC(F)(F)Sc1nncs1	148304789	WYAKJDRROWOPHP-UHFFFAOYSA-N	186.183	2.150	0	30	AEAC	
Brc1cnc2c(c1)CC=N2	607717042	HVMOQDXHCVGTOO-UHFFFAOYSA-N	197.035	2.103	0	30	AEAC	
C1CCC2(CC1)OCCCCO2	1847636	GGKFOZUGYBUSAD-UHFFFAOYSA-N	170.252	2.474	0	30	AEAC	
CC(=O)[C@@H]1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@]12C	39071353	RLEIKOJXILWSGO-QGKZMRNZSA-N	162.232	2.034	0	30	AEAC	
CC1=CC[C@H](C(=O)O)[C@H](C)C1	45815084	DNMIFTCCOZVSBU-SFYZADRCSA-N	154.209	2.063	0	30	AEAC	
CC(C)C1=CC[C@](C)(N)CC1	725272532	ORQSFSKJSHOCPL-JTQLQIEISA-N	153.269	2.470	0	30	AEAC	
CN[C@@H](C)CSc1ccccc1	81838723	DTZZBPFAXIYJTF-VIFPVBQESA-N	181.304	2.387	0	30	AEAC	
CC(C)(N)Cc1cc(F)cc(F)c1	84449329	DIABQKFBRQAJAW-UHFFFAOYSA-N	185.217	2.245	0	30	AEAC	
CS[C@@H](C)CC(=O)OCC(C)C	95618222	RRGSLXQIRFOAEM-QMMMGPOBSA-N	190.308	2.327	0	30	AEAC	endogenous,in-man
Cc1[nH]ccc1C(=O)OC(C)(C)C	144714945	BPQIDVFPUZKGHP-UHFFFAOYSA-N	181.235	2.278	0	30	AEAC	in-vitro
COC(=O)[C@H]1CCCc2ccsc21	196542667	HXTVBBDWXGWBRC-QMMMGPOBSA-N	196.271	2.341	0	30	AEAC	
c1ccc2c(c1)NCC1(CC1)O2	201415414	NFQAUVGOGYMJGP-UHFFFAOYSA-N	161.204	2.024	0	30	AEAC	
NOCc1ccc2ccccc2c1	32180319	GXTAOFNGYSNNEY-UHFFFAOYSA-N	173.215	2.230	0	30	AEAC	
CC(C)=C=C1[C@@H](CO)C1(C)C	34437051	LAWHYRZTCYTLRU-SECBINFHSA-N	152.237	2.126	0	30	AEAC	
N[C@@H]1CCO[C@H](c2cccc(F)c2)C1	69851227	AAHGDBJMEUQOGZ-MNOVXSKESA-N	195.237	2.005	0	30	AEAC	
CC(C)c1cc(Cl)on1	87039060	UDIQUHUBJJEBTB-UHFFFAOYSA-N	145.589	2.451	0	30	AEAC	
O[C@H]1CC[C@@H](c2ccccc2)C1	1711943	UNJYZTUGOGDRPP-MNOVXSKESA-N	162.232	2.315	0	30	AEAC	
CC(C)CCNN(C)c1ccccn1	5138234	IQPZCFUMELJXPS-UHFFFAOYSA-N	193.294	2.069	0	30	AEAC	
NCc1cn(C(F)F)c2ccccc12	84848289	SQIIBMUNLKVFGS-UHFFFAOYSA-N	196.200	2.495	0	30	AEAC	
Brc1ccn2ncccc12	306418341	UZPZXGXSPXOHLL-UHFFFAOYSA-N	197.035	2.097	0	30	AEAC	
CSc1nnc(-n2cccc2)s1	139248	MXSQSTRMPKEEDC-UHFFFAOYSA-N	197.288	2.051	0	30	AEAC	in-vitro
COc1cccc(N2CCCC2)c1	22003838	SDWQEPLBCOZBFL-UHFFFAOYSA-N	177.247	2.295	0	30	AEAC	
Cc1cc(C)n(C)c(=S)c1	32191910	ZOOJPXLKOTZSPR-UHFFFAOYSA-N	153.250	2.371	0	30	AEAC	
CCCOc1nc(C)c(C)nc1C	39114250	NCOKKVFLENAGGE-UHFFFAOYSA-N	180.251	2.191	0	30	AEAC	
N[C@H](CCc1ccccc1)C(F)F	87687492	PYIMECQVKFNUED-SECBINFHSA-N	185.217	2.212	0	30	AEAC	in-vitro
C/C=C(\C)CCOC(=O)CC	5768251	ZJPCSTFVJLTLHN-XBXARRHUSA-N	156.225	2.296	0	30	AEAC	
Cc1[nH]c(C(F)(F)F)cc1C(=O)O	32627358	FZYQYTJVKWEWQJ-UHFFFAOYSA-N	193.124	2.040	0	30	AEAC	in-vitro
CC1=C(C)[C@H]2CCC[C@H]1C2=O	100206073	BLUUYOAQSCSEMN-RKDXNWHRSA-N	150.221	2.322	0	30	AEAC	
COc1ccc([C@@H](C)N)c(C)c1OC	213866135	XYVUTVLUGSLLTK-MRVPVSSYSA-N	195.262	2.032	0	30	AEAC	in-vitro
CC(C)C(=O)c1ccccc1N	1716468	ZBORFQJDYSRFBH-UHFFFAOYSA-N	163.220	2.108	0	30	AEAC	in-vitro
C[C@H]1C=C[C@H](C(C)(C)O)CC1	34595969	JQHCVOGXBCGGSQ-IUCAKERBSA-N	154.253	2.360	0	30	AEAC	
CCNc1nc2ccccc2nc1C	39115258	GEYJWBMXQWXQJB-UHFFFAOYSA-N	187.246	2.370	0	30	AEAC	
CC1(C)CCCC[C@@H]1CN	78724909	YMFOFTIBSUHGNX-MRVPVSSYSA-N	141.258	2.162	0	30	AEAC	
CC(=O)c1ccc2nc(C)n(C)c2c1	82391347	WFDLRKQQRZXODQ-UHFFFAOYSA-N	188.230	2.084	0	30	AEAC	
CN[C@H]1C[C@H]2C[C@H]([C@H]1C)C2(C)C	137247124	KUNCCMAQTBTWDW-KYXWUPHJSA-N	167.296	2.277	0	30	AEAC	
CC(C)(C(=O)O)[C@@]1(C)CC1(F)F	2265385208	QGDDSSQOPOGPMO-SSDOTTSWSA-N	178.178	2.143	0	30	AEAC	
Cc1cccnc1C(=O)C(F)(F)F	91362341	OQTMCINJTQPHJT-UHFFFAOYSA-N	189.136	2.135	0	30	AEAC	
CC(=O)c1c(N)cccc1Cl	96029240	YBHJMCZWNPAUJM-UHFFFAOYSA-N	169.611	2.125	0	30	AEAC	in-vitro
Cc1ccc2cnccc2c1C(=O)O	238531000	OFMFQCKAVYMADW-UHFFFAOYSA-N	187.198	2.241	0	30	AEAC	
CC(C)(C)[C@H](CCN)C(F)F	259784739	QSQUJJFGZPPLPI-ZCFIWIBFSA-N	165.227	2.263	0	30	AEAC	
C1CC[C@@]2(CCC[C@H]3O[C@H]32)COC1	536553522	ZYWUTMXYDMLCNG-GMTAPVOTSA-N	182.263	2.125	0	30	AEAC	
CC=C(NC(C)=O)c1ccc(C)cc1	2265293948	BGHMUNSNTCANOX-UHFFFAOYSA-N	189.258	2.492	0	30	AEAC	
CN(C)c1ccc2[nH]ccc2c1	2029793	GDUMASAEKWMYGV-UHFFFAOYSA-N	160.220	2.234	0	30	AEAC	
Cc1ccc(S)s1	6071288	IHTLZNZYAZTKSG-UHFFFAOYSA-N	130.237	2.345	0	30	AEAC	in-vitro
Fc1ccc(N2CCCC2)cc1	34540946	IIYRJYZDFOBAKW-UHFFFAOYSA-N	165.211	2.426	0	30	AEAC	
Cc1cc(C)cc([C@@H](C)C(=O)O)c1	38482134	HINDWPQRDXPURN-SECBINFHSA-N	178.231	2.492	0	30	AEAC	
Nc1c(F)cc(Cl)c(F)c1F	95884099	QQLHZZUOMSMLQZ-UHFFFAOYSA-N	181.544	2.340	0	30	AEAC	in-vitro
CC(C)c1c(O)cccc1O	33605170	SYTPDTSSCRKIMF-UHFFFAOYSA-N	152.193	2.221	0	30	AEAC	
c1ccc2[nH]c([C@H]3CCNC3)cc2c1	78204841	TVUKIIHOCPRYQF-JTQLQIEISA-N	186.258	2.245	0	30	AEAC	
CC[C@@H]1CC[C@@H](C)CC1=O	149348541	RVJFCLIBKNVRSI-HTQZYQBOSA-N	140.226	2.402	0	30	AEAC	in-vitro
Cc1ccc2nc(F)cnc2c1	38973113	LFINAGLIGXCVAT-UHFFFAOYSA-N	162.167	2.077	0	30	AEAC	
N[C@H]1CCCNc2ccc(F)cc21	95751327	BZRPXYDSRAQFMR-VIFPVBQESA-N	180.226	2.031	0	30	AEAC	
COc1ccc(F)c2ncccc12	238351070	TUNVMDPDKUOKPK-UHFFFAOYSA-N	177.178	2.383	0	30	AEAC	
C[S@](=O)c1nc2ccccc2s1	12367581	WNJYDCANHJSWTI-GFCCVEGCSA-N	197.284	2.034	0	30	AEAC	
C[C@H]1C=Cc2ccccc2[C@H]1O	39060397	PVRGMTGDVJIXGL-KWQFWETISA-N	160.216	2.383	0	30	AEAC	
Clc1nccnc1OC1CCC1	50520422	KTBXVPNWCPMRPW-UHFFFAOYSA-N	184.626	2.061	0	30	AEAC	
Fc1cccc(F)c1C[C@@H]1CCCN1	82910007	RGOQMLLUPYKIGA-QMMMGPOBSA-N	197.228	2.259	0	30	AEAC	
CC1(CO)CCCCCC1	95347681	QSBHAGWVTQJGHR-UHFFFAOYSA-N	142.242	2.339	0	30	AEAC	
CCNC(=S)c1ccccc1S	207065935	YGKVQTUVENIXGM-UHFFFAOYSA-N	197.328	2.260	0	30	AEAC	
CC(C)c1cc(Br)n[nH]1	213379736	HRAKNNGOXPQTTB-UHFFFAOYSA-N	189.056	2.296	0	30	AEAC	
COc1ccc([C@@H](C)N)c(C)c1	3705331	TULBTTCIAPRWFC-MRVPVSSYSA-N	165.236	2.023	0	30	AEAC	
COc1cc(F)c(S)c(F)c1	37903844	VGMXRZSPWYTHMO-UHFFFAOYSA-N	176.187	2.262	0	30	AEAC	
CC1(C)[C@H]2CC[C@@](C)(CN)[C@@H]1C2	38614780	NKOAXFJPHBJQSO-NGZCFLSTSA-N	167.296	2.408	0	30	AEAC	
C[C@@H](O)c1ccc(F)c(F)c1F	61838149	ILJQOYFGFVFJSO-SCSAIBSYSA-N	176.137	2.157	0	30	AEAC	
OCCc1cc2cc(Cl)ccc2[nH]1	84284151	GXWNEWMIRMUSOK-UHFFFAOYSA-N	195.649	2.356	0	30	AEAC	
Cn1cc(-c2ccccc2)ccc1=O	34327886	UKXQELATLFCEMO-UHFFFAOYSA-N	185.226	2.052	0	30	AEAC	
CC[C@H](N)c1csc(C)c1	74342640	RISLJFHZZNCFNM-QMMMGPOBSA-N	155.266	2.466	0	30	AEAC	
Cc1ccc(C(=O)OC(C)(C)C)cn1	82671063	JOFYPBKCGCROPB-UHFFFAOYSA-N	193.246	2.345	0	30	AEAC	
N[C@H](CC1CCC1)c1cccnc1	83840994	WKVJAISZOWGVHF-LLVKDONJSA-N	176.263	2.272	0	30	AEAC	
CCc1nc2ccccc2cc1N	306286556	KIZBMBITYOLQQM-UHFFFAOYSA-N	172.231	2.379	0	30	AEAC	
O=C(O)c1cc(F)c2c(c1)CCC2	2265364061	YPXVSXPXKUUASK-UHFFFAOYSA-N	180.178	2.013	0	30	AEAC	
C1CCC2=C(CC1)OCCO2	23673084	YBYBHKNOJRXDFC-UHFFFAOYSA-N	154.209	2.209	0	30	AEAC	
CCC/C=C/C=C\CN(C)C	39080511	FCQCNBDGGZGWMH-MUIOLIGRSA-N	153.269	2.461	0	30	AEAC	
CC[C@@H]1CCC[C@]2(CNC(=O)O2)C1	39094495	FJEXNHMZWVMHDK-PSASIEDQSA-N	183.251	2.065	0	30	AEAC	
Cc1cnc(-c2ccccc2N)o1	42413489	RWYNWQPAIRGYII-UHFFFAOYSA-N	174.203	2.232	0	30	AEAC	in-vitro
C[C@@H]1CCC[C@H]1NCC1CC1	70827528	RSFXNXCGBHWPFR-PSASIEDQSA-N	153.269	2.175	0	30	AEAC	
COC(=O)c1cc2oc(C)c(C)c2[nH]1	75251054	OFJUHFYIWNNHBA-UHFFFAOYSA-N	193.202	2.164	0	30	AEAC	
C=Cc1cc(C)ccc1C(=O)OC	146921021	NSSDACCSCJFOCF-UHFFFAOYSA-N	176.215	2.425	0	30	AEAC	
FC(F)c1coc(Br)n1	214924884	CFVFXFRPKQHJNX-UHFFFAOYSA-N	197.966	2.375	0	30	AEAC	
COc1ccccc1C1(C(C)=O)CC1	11833697	JYHATDINTHJVLO-UHFFFAOYSA-N	190.242	2.316	0	30	AEAC	
Cc1c[nH]nc1C(F)(F)Cl	306652967	GQNTZYFPAYSXJC-UHFFFAOYSA-N	166.558	2.006	0	30	AEAC	
C1=C[C@H]2CC[C@@H]1CC2	2265340055	VIQRCOQXIHFJND-OCAPTIKFSA-N	108.184	2.363	0	30	AEAC	
CC(C)C1=C[C@H]2CCC(=O)[C@H]12	39103015	DBPQQBNBFAKHEE-XCBNKYQSSA-N	150.221	2.178	0	30	AEAC	
Cc1cccc2c1NC(C)(C)C(=O)N2	39115425	ZCVMSSOWXVEHIN-UHFFFAOYSA-N	190.246	2.138	0	30	AEAC	
CC(=O)c1cc(Cl)cc(C(=O)O)c1	75852044	INXFNWRDYXEVKN-UHFFFAOYSA-N	198.605	2.241	0	30	AEAC	
CC(C)=CC[C@H](C)[C@H](C)O	6020455	AWYGYJMZAKVOQO-IUCAKERBSA-N	142.242	2.360	0	30	AEAC	
C=C/C(C)=C(\C)C(C)=O	39068152	KHFZSTHLFCAWBM-VOTSOKGWSA-N	124.183	2.098	0	30	AEAC	
C[C@@H]1CCc2ncccc2C1	39188358	AXVNAAQHRKISQI-MRVPVSSYSA-N	147.221	2.206	0	30	AEAC	
CCc1nc2c(nc1CC)CCC2	45814389	JUZQMGADAFEYMD-UHFFFAOYSA-N	176.263	2.090	0	30	AEAC	
C[C@@H]1[C@H]2CC[C@@H](C2)C12COC2	100274698	DLQVQDMTNCGTGW-VGMNWLOBSA-N	152.237	2.069	0	30	AEAC	
C[C@H](N)c1c(F)cc(F)cc1F	19971688	SHTDOEJRDZKMMX-BYPYZUCNSA-N	175.153	2.124	0	30	AEAC	
COC1=CC2=NCCC[C@H]2CC1	32205011	HGHRDNNQNNSXBR-QMMMGPOBSA-N	165.236	2.162	0	30	AEAC	
C=CC(=O)N[C@@H](C)C[C@@H](C)CC	83865421	OUINFQIUQSHRHE-IUCAKERBSA-N	169.268	2.113	0	30	AEAC	
C=C1c2ccccc2C(=O)N1CC	137430994	LOQYNHKZCCQHDD-UHFFFAOYSA-N	173.215	2.133	0	30	AEAC	
O=C(O)c1ccc2c(c1)CCC2(F)F	214074984	BJIDUKDVTNDVFP-UHFFFAOYSA-N	198.168	2.423	0	30	AEAC	
C[C@H]1C[C@H]2C[C@H](C)CCN2C1	256070528	TYIFLUUZNXGYBE-KXUCPTDWSA-N	153.269	2.127	0	30	AEAC	
N#[N+]c1ccc(N2CCOCC2)cc1	5161948	NJYDJNRTEZIUBS-UHFFFAOYSA-N	190.226	2.008	0	30	AEAC	
c1nc(Cc2ccsc2)c[nH]1	13862256	MPRYSKNMRJZZIQ-UHFFFAOYSA-N	164.233	2.062	0	30	AEAC	in-vitro
Cc1cc2[nH]ncc2cc1F	14985787	MSHRIFJKLOZFKN-UHFFFAOYSA-N	150.156	2.010	0	30	AEAC	
CC[C@]1(C(C)C)C[C@H]1C(=O)O	52126504	MUYNQIMRFSKCFT-IONNQARKSA-N	156.225	2.143	0	30	AEAC	
C[C@@H]1C[C@H](c2ccsc2)CN1	70586650	LOHWQGFZYGZIOQ-APPZFPTMSA-N	167.277	2.214	0	30	AEAC	in-vitro
Fc1ccc(F)c2c1CCCO2	75882911	KEPVNWOZQSYPAG-UHFFFAOYSA-N	170.158	2.290	0	30	AEAC	
COC(=S)Nc1ccc(F)cc1	138362	RAVUVXQSQBGPJF-UHFFFAOYSA-N	185.223	2.169	0	30	AEAC	
O=Cc1ccc(Cc2ccco2)o1	32220450	ZVXQJTFLBBRAPN-UHFFFAOYSA-N	176.171	2.276	0	30	AEAC	
CC[C@@H]1CCC[C@@H](CN)C1	70562455	MVIPLNSZVUGYOV-RKDXNWHRSA-N	141.258	2.162	0	30	AEAC	
COc1cc2c(cc1C)CCC[C@@H]2N	95786693	OTOIWTNFTFZKRG-NSHDSACASA-N	191.274	2.340	0	30	AEAC	
OC[C@@H]1CCC2(CCCCCC2)O1	307412349	QXGHTNYTOWASOC-JTQLQIEISA-N	184.279	2.251	0	30	AEAC	
NCCO[C@H]1CCCc2ccccc21	19264577	VNFRLDLUPSCDLT-LBPRGKRZSA-N	191.274	2.039	0	30	AEAC	
O=C1C[C@H]2CCC[C@@](F)(C1)C2	34773444	SMRRHXWTCQFVAD-APPZFPTMSA-N	156.200	2.248	0	30	AEAC	
C[C@@H](N)[C@@H]1CCCc2ccccc21	39111408	JBAVTFHQSFAWBO-KOLCDFICSA-N	175.275	2.454	0	30	AEAC	in-vitro
C=C(NC(C)=O)c1ccc(C)c(C)c1	39126481	VZNMZQDQNWGDOX-UHFFFAOYSA-N	189.258	2.410	0	30	AEAC	
COc1c(C)cc(Cl)cc1N	71496662	WCDZXLZOFWWVQJ-UHFFFAOYSA-N	171.627	2.239	0	30	AEAC	
CC[C@H]1CC[C@H](C)CC1=O	149348945	RVJFCLIBKNVRSI-YUMQZZPRSA-N	140.226	2.402	0	30	AEAC	in-vitro
O=C1C[C@H]2CCCC[C@@H]2C1	5133935	HAMUKWWZXAKCAU-HTQZYQBOSA-N	138.210	2.156	0	30	AEAC	
CC(C)O[P@@](C)(=O)c1ccncc1	39117381	WDUBIXWLGKBOIP-CYBMUJFWSA-N	199.190	2.040	0	30	AEAC	
C[C@]1(c2ccc(F)c(F)c2)CCNC1	51955132	RNRXRZJYFVEGCC-NSHDSACASA-N	197.228	2.216	0	30	AEAC	
O=C(O)[C@](F)(Cl)c1ccccc1	97054241	IBEUVZKIKMCNIT-QMMMGPOBSA-N	188.585	2.132	0	30	AEAC	in-vitro
C=Cc1csc(C)n1	35261001	GNKYWCCWNZWGQF-UHFFFAOYSA-N	125.196	2.095	0	30	AEAC	
CC(C)(C)CC1CC(=O)C1	144512525	QEOHWKKNCQPVMC-UHFFFAOYSA-N	140.226	2.402	0	30	AEAC	
Cc1ccccc1C(=O)CF	219214188	ZIDOLHKEJXCTQH-UHFFFAOYSA-N	152.168	2.147	0	30	AEAC	
CC[C@](C)(CN)c1cccc(C)n1	306605916	QMYDNYFIOIMAOP-LLVKDONJSA-N	178.279	2.016	0	30	AEAC	
COc1cc(C)c2c(n1)CCCC2	39089953	HUFUARHVYPDMOV-UHFFFAOYSA-N	177.247	2.277	0	30	AEAC	
CC(C)(C)C(=O)C(F)(F)F	43464490	XVWHTQCGDFFRPJ-UHFFFAOYSA-N	154.131	2.164	0	30	AEAC	in-vitro
Cc1ccc([C@@H]2CN[C@H](C)C2)cc1	70586621	XVLMYNSFQWWMQV-PWSUYJOCSA-N	175.275	2.460	0	30	AEAC	in-vitro
CCC(=O)CCC(F)(F)F	70915070	LKEYHSAKBVEOJQ-UHFFFAOYSA-N	154.131	2.308	0	30	AEAC	in-vitro
Cc1cc(C(F)F)cc2[nH]nc(N)c12	104457368	IYOCFSNPARQLKS-UHFFFAOYSA-N	197.188	2.391	0	30	AEAC	
Cc1cc(C(C)C)oc(=O)c1	6070218	YYWNAZJLTICGGQ-UHFFFAOYSA-N	152.193	2.072	0	30	AEAC	
Fc1cccc2c1OCCC2	24626231	JEGJDEYDBAJLRX-UHFFFAOYSA-N	152.168	2.151	0	30	AEAC	
OC1(Cc2ccccc2)CCC1	32239687	QWBPLEKQBIXWEO-UHFFFAOYSA-N	162.232	2.144	0	30	AEAC	
CCC[C@H](O)COc1ccccc1	39090081	NNZSIEVRBBZXBJ-JTQLQIEISA-N	180.247	2.226	0	30	AEAC	
C1=Cn2c(nc3ccccc32)N=CN=C1	45238465	JMAXKVMEPNQCHI-UHFFFAOYSA-N	196.213	2.251	0	30	AEAC	
O=C(O)c1nccc2c(F)cccc12	74273699	GVOFYTVTHNRVSC-UHFFFAOYSA-N	191.161	2.072	0	30	AEAC	
CC(=O)C(C)(C)C(=O)c1ccccc1	77275104	VDOZYMKQPNCNHO-UHFFFAOYSA-N	190.242	2.485	0	30	AEAC	
C[C@H]1Cc2cc([C@H](C)O)ccc2O1	40261880	AWTLQROWORGMKX-YUMQZZPRSA-N	178.231	2.063	0	30	AEAC	
O[C@@H](CF)c1cccc(Cl)c1	95637079	DGIJUQCBPARCHN-QMMMGPOBSA-N	174.602	2.343	0	30	AEAC	
CC[C@H](C)[C@H](C)CCN	43559427	BMRPIHRBNXNHFS-JGVFFNPUSA-N	129.247	2.017	0	30	AEAC	
COc1ccc(O)c2nc(C)ccc12	97053876	ZOUCJKGSXDLPFZ-UHFFFAOYSA-N	189.214	2.257	0	30	AEAC	in-vitro
O=C1CC=CCCCC1	111342317	GYVYFOJMRQAKGY-UHFFFAOYSA-N	124.183	2.076	0	30	AEAC	
CCC[C@@H](C)C[C@@H](C)CO	5648596	HVRFWRROUIDGQO-RKDXNWHRSA-N	144.258	2.441	0	30	AEAC	
CC(C)(C)c1cccnc1	19801471	FBUIIWHYTLCORM-UHFFFAOYSA-N	135.210	2.379	0	30	AEAC	
CCNC(=O)[C@@H](CC)[C@@H](C)CC	33637820	GXTTUHOVBQMJLW-IUCAKERBSA-N	171.284	2.195	0	30	AEAC	
O=[S@](O)c1ccc(F)cc1Cl	95483759	FNVCORUOTNZVSX-UHFFFAOYSA-N	194.614	2.060	0	30	AEAC	
C[C@@H](C[C@H]1C=CCC1)N(C)C	1996489	RRBUJMKAFHUPIE-UWVGGRQHSA-N	153.269	2.293	0	30	AEAC	
CCCCc1n[nH]c(C(C)C)n1	39104224	KEKKQVPRPUBQHM-UHFFFAOYSA-N	167.256	2.271	0	30	AEAC	
C/C=C(/NC(C)=O)c1ccc(C)cc1	39126346	BGHMUNSNTCANOX-UUILKARUSA-N	189.258	2.492	0	30	AEAC	
CC1(C)CCC[C@@H](N)CC1	78724508	OHAGXVKMIWECGJ-MRVPVSSYSA-N	141.258	2.304	0	30	AEAC	
C/C=C/n1c(O)cccc1=S	306904665	UYJWXEMELKJPQN-QHHAFSJGSA-N	167.233	2.414	0	30	AEAC	
Nc1cc(NCc2ccccc2)ccn1	34103616	KAWHBJFDNDWFHP-UHFFFAOYSA-N	199.257	2.276	0	30	AEAC	
NC1(c2ccnc(Cl)c2)CCC1	83275183	MKRUROUJBPACEH-UHFFFAOYSA-N	182.654	2.073	0	30	AEAC	
CC(=O)C[C@H]1[C@@H](CC(C)=O)C1(C)C	2516930	NHTPIQPGOSQIGI-AOOOYVTPSA-N	182.263	2.217	0	30	AEAC	
CNc1ccc(N)c(C(F)(F)F)c1	26516385	CELZLLGYMCAGSW-UHFFFAOYSA-N	190.168	2.329	0	30	AEAC	in-vitro
CC/C=C(\C)C(=O)Cl	38615206	JTQXJDWMNNIVRS-SNAWJCMRSA-N	132.590	2.108	0	30	AEAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CO	100123922	GICBKEFIACFATK-CIUDSAMLSA-N	154.253	2.051	0	30	AEAC	
C=CS(=O)(=O)CCCCCC	5512285	UBDLKKKJTYCRRJ-UHFFFAOYSA-N	176.281	2.125	0	30	AEAC	
NC(=O)c1cc2sccc2s1	108029	SNLYGXQULJJLMR-UHFFFAOYSA-N	183.257	2.062	0	30	AEAC	
O=C1CCCCN1c1ccccc1F	2524397	JJPVZWWHEKECBS-UHFFFAOYSA-N	193.221	2.343	0	30	AEAC	
C[C@@H](O)[C@@H]1CC2CCC1CC2	3124458	XYLPDVMSRHJRAY-WOOKNIGNSA-N	154.253	2.194	0	30	AEAC	
CCCCC[C@H]1C[C@H]1C(=O)O	5465245	ZWABCHPDBORTSF-JGVFFNPUSA-N	156.225	2.287	0	30	AEAC	
CC(C)c1c(O)cccc1C=O	39103917	QAFYEFGAVUPYNO-UHFFFAOYSA-N	164.204	2.328	0	30	AEAC	
CCCOc1ccnc(OCCC)n1	45817399	LJODWHMHKHLDLM-UHFFFAOYSA-N	196.250	2.054	0	30	AEAC	
CC[C@@]1(C(C)C)C[C@@H]1C(=O)O	52126503	MUYNQIMRFSKCFT-APPZFPTMSA-N	156.225	2.143	0	30	AEAC	
OC1(c2c(F)cccc2Cl)CC1	54346704	NICQKYAORFWDGI-UHFFFAOYSA-N	186.613	2.461	0	30	AEAC	
Cc1ccc(OC(F)F)cc1N	218171396	WXHBHENUGQWESC-UHFFFAOYSA-N	173.162	2.179	0	30	AEAC	
NC[C@@H]1CC=CC[C@H]1C(F)(F)F	584880177	CBDIMXFLJGOVSG-NKWVEPMBSA-N	179.185	2.090	0	30	AEAC	
Cc1cccc(CN(C)C)c1	6071568	VCBUGWOFLYITCB-UHFFFAOYSA-N	149.237	2.057	0	30	AEAC	
CSc1ccc(CCCO)cc1	39192349	PBRZSDNPNGKPJA-UHFFFAOYSA-N	182.288	2.333	0	30	AEAC	
C=C[Si]1(C)CCC1	195758240	WKLZGNWZCKRXQP-UHFFFAOYSA-N	112.248	2.194	0	30	AEAC	
O=C(O)[C@@H]1C[C@@H]2C=C[C@H]1CCC2	307735762	YNSFSQMLRQSFIA-DJLDLDEBSA-N	166.220	2.063	0	30	AEAC	
COc1cc(Cl)cc(N)c1F	575722749	SQOCIFMIAIXUKJ-UHFFFAOYSA-N	175.590	2.070	0	30	AEAC	
C[C@H](F)O[C@@](F)(P)C(F)(F)F	223519998	VVYPPSUTNXOYLE-VVJJHMBFSA-N	196.055	2.379	0	30	AEAC	
C[C@@H](O)c1cccnc1C(F)(F)F	606264029	LXAUCTIDNYDKTL-RXMQYKEDSA-N	191.152	2.154	0	30	AEAC	
O=C(O)C[C@@H]1CCCC2(CC2)C1	642878863	YJSFULSISMHCAJ-QMMMGPOBSA-N	168.236	2.432	0	30	AEAC	
CC(C)[C@@H](N)Cc1ccccc1	32006242	AKXXBEHEYPLJPX-NSHDSACASA-N	163.264	2.212	0	30	AEAC	
Cc1cnc2cccc(C)c2n1	39134312	QBIHDKFNULRSQI-UHFFFAOYSA-N	158.204	2.247	0	30	AEAC	
Nc1ccncc1-c1ccc(F)cc1	47203681	JJHDLXCFRHNQNM-UHFFFAOYSA-N	188.205	2.470	0	30	AEAC	
Cn1cnc(-c2ccccc2)c1N=O	5116738	GFYCENKHMQJSCM-UHFFFAOYSA-N	187.202	2.485	0	30	AEAC	
CC(=O)c1cc2c(o1)CCCC2	34276091	OFAHFUDBTIHGKZ-UHFFFAOYSA-N	164.204	2.361	0	30	AEAC	
C[C@@H]1CCC[C@@H](C(=O)O)CC1	83427654	VKNFSIXDHXKDCY-HTQZYQBOSA-N	156.225	2.287	0	30	AEAC	
Oc1ccc2onc(Cl)c2c1	141809873	DUTSJZIDLCVJJN-UHFFFAOYSA-N	169.567	2.187	0	30	AEAC	
Cc1noc2cc(Cl)ncc12	33836266	GCSRGLDJYXQOSI-UHFFFAOYSA-N	168.583	2.185	0	30	AEAC	
CC(C)[C@H]1CC[C@H](C)[C@H](O)C1	38200490	ULJXKUJMXIVDOY-LPEHRKFASA-N	156.269	2.440	0	30	AEAC	
Clc1nc(Cl)c2nccc-2[nH]1	100004554	DYXMNZRXOLJCKW-UHFFFAOYSA-N	188.017	2.216	0	30	AEAC	in-vitro
Cc1ccc(CC2(C(=O)O)CC2)cc1	1995149	HJWBQCOOUNIZPR-UHFFFAOYSA-N	190.242	2.402	0	30	AEAC	in-vitro
Cn1ccnc1-c1ccccc1	5425192	OQJQPIWVCBJVAZ-UHFFFAOYSA-N	158.204	2.087	0	30	AEAC	
COc1ccc2ccc(=O)oc2c1C	21995777	PCTKIMBTXIYGBB-UHFFFAOYSA-N	190.198	2.110	0	30	AEAC	
C[C@H](O)c1coc2ccccc12	39136412	NMCNKLINDNOOQJ-ZETCQYMHSA-N	162.188	2.486	0	30	AEAC	in-vitro
C[C@@H](N)c1ncc(-c2ccccc2)cn1	70947597	DXRNTIADHPCQCP-SECBINFHSA-N	199.257	2.163	0	30	AEAC	
CC(=O)[C@@H](C)C(C)(C)C	1587696	RAQLTZBGPDCFJW-ZCFIWIBFSA-N	128.215	2.258	0	30	AEAC	
CCCCCO[C@H]1CCCC[C@@H]1O	1695455	BSHPGCHSGNTBBX-QWRGUYRKSA-N	186.295	2.497	0	30	AEAC	
C/C=C\CC1=C(C)C[C@H]2OC(=O)[C@@H]12	223740070	ZYOIERVDBAKXBR-QKMQQOOLSA-N	178.231	2.214	0	30	AEAC	
CNCc1ccc(-c2ccco2)nc1	12370511	UDZJNNURWGNFCN-UHFFFAOYSA-N	188.230	2.061	0	30	AEAC	in-vitro
CC(C)COC(=O)Cc1ccsc1	33611473	DEPSFIADZHYHQA-UHFFFAOYSA-N	198.287	2.490	0	30	AEAC	
CC(C)OCC(=O)c1ccccc1F	37344631	LEFCTWSEJKCRMR-UHFFFAOYSA-N	196.221	2.433	0	30	AEAC	
CC(C)(C)OBr	39259595	IODUDVQDMKBOJC-UHFFFAOYSA-N	153.019	2.111	0	30	AEAC	
c1ccc([C@@H]2CSCCCN2)cc1	85314953	AARKAEMAUXIRMT-NSHDSACASA-N	193.315	2.454	0	30	AEAC	
CC(=O)c1cc(C)cc(Cl)n1	95763789	XJFAAZOPAICLFM-UHFFFAOYSA-N	169.611	2.246	0	30	AEAC	
C1CCCCNCCCC1	2037875	VJEIIJANCJRLFJ-UHFFFAOYSA-N	141.258	2.320	0	30	AEAC	
CC[C@H](C)[C@@H](CC)C(=O)O	5925326	MVNDLBVMQJUQOA-NKWVEPMBSA-N	144.214	2.143	0	30	AEAC	
Cc1ccncc1-c1cccnc1	14590517	ZTUMMENIASTVPR-UHFFFAOYSA-N	170.215	2.452	0	30	AEAC	
Fc1ccc([C@@H]2CCCNC2)c(F)c1	38539141	AYNGMIKWZWTBGI-MRVPVSSYSA-N	197.228	2.432	0	30	AEAC	
CC(=O)CCN1CCCC(C)(C)C1	69793582	NGOUWPRDWFWMCW-UHFFFAOYSA-N	183.295	2.088	0	30	AEAC	
C[C@@H]1CC(=O)c2ccccc2C1	5752218	RKWDIVBLLDITMW-QMMMGPOBSA-N	160.216	2.452	0	30	AEAC	
O=NN(Cc1ccccc1)C1CC1	39185013	DIADEYURNVUSGN-UHFFFAOYSA-N	176.219	2.332	0	30	AEAC	
NCc1cc(C(F)(F)F)cs1	82873215	VVUQQHAOWSKKNI-UHFFFAOYSA-N	181.182	2.226	0	30	AEAC	
O=C1CCC[C@H]2[C@H]3C=C[C@@H](C3)[C@H]12	100491346	YINCMLNASBORJF-KBIXCLLPSA-N	162.232	2.178	0	30	AEAC	
O=C(O)[C@H]1C[C@H]2C=CC[C@@H](C2)C1	105480215	FFRDKUOKEIXXRA-CIUDSAMLSA-N	166.220	2.063	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@@]1(C)O	256507408	LZVLXBZBYFFUDV-DDYHOKDCSA-N	180.291	2.440	0	30	AEAC	
C1=Cc2nc3c(nc2CC1)CCCC3	15274339	LEBZVNAEKXAOKR-UHFFFAOYSA-N	186.258	2.315	0	30	AEAC	
Cc1nc2c(F)cccc2[nH]1	34369375	DPTKIOOAVCOXBE-UHFFFAOYSA-N	150.156	2.010	0	30	AEAC	in-vitro
Clc1cccc(N[C@@H]2CCNC2)c1	83137909	GFHCSIJCLZAWKC-SNVBAGLBSA-N	196.681	2.114	0	30	AEAC	in-vitro
CCC/C=C/CCCO	111347975	OZQBPZSICOOLGU-SNAWJCMRSA-N	128.215	2.115	0	30	AEAC	
BrC=C1CCC1	196526063	HIIAWPLDUSIIEM-UHFFFAOYSA-N	147.015	2.449	0	30	AEAC	
NC[C@H]1CCSc2ccccc21	82396852	JHGVEOQYLIGEIJ-MRVPVSSYSA-N	179.288	2.225	0	30	AEAC	in-vitro
CN[C@H]1C[C@H]2C[C@@H]1c1ccccc12	27656990	JZVYSKTUPPXVEN-FXAINCCUSA-N	173.259	2.249	0	30	AEAC	
NCc1ncccc1-c1ccccc1	34144222	HYHSMDBVIKNRBH-UHFFFAOYSA-N	184.242	2.207	0	30	AEAC	
Nc1ccc(N2CCCCC2)cc1F	82655757	PGQHNWDCMNKBCH-UHFFFAOYSA-N	194.253	2.398	0	30	AEAC	
O/C(=C(/F)C(F)F)C(F)F	223706500	NSVLCBLSLHTSLD-OWOJBTEDSA-N	162.057	2.256	0	30	AEAC	
O=C(Cl)[C@H]1[C@H]2C[C@@H]3C[C@H]2C[C@H]1C3	39056720	DZWLBGPVRFENBO-QKCLAQEOSA-N	184.666	2.434	0	30	AEAC	
CC(C)CCc1ncc(CN)s1	43374667	BUUACENNJHMSFT-UHFFFAOYSA-N	184.308	2.190	0	30	AEAC	
CCOC1(CN)CCCCCC1	50481992	XPUWDWHTXSTUAD-UHFFFAOYSA-N	171.284	2.075	0	30	AEAC	
N[C@H]1CCc2cc(F)c(Cl)cc21	104489494	XJFMHEBUVOSJBF-VIFPVBQESA-N	185.629	2.425	0	30	AEAC	
C[C@H](N[C@H](C)CCO)c1ccccc1	116321221	QVCHRCCBOOGZRT-MNOVXSKESA-N	193.290	2.108	0	30	AEAC	
Cc1nc(NC(=O)OC(C)(C)C)co1	299890172	VHCBSNJAXKWWRN-UHFFFAOYSA-N	198.222	2.330	0	30	AEAC	
COC(=O)C1=C(C)CCCC1	39242191	UMYFAWYCKUPXRV-UHFFFAOYSA-N	154.209	2.050	0	30	AEAC	
CC1(C)CCC(C)(C)NC1	39319496	UHNYTSYXSSGCHN-UHFFFAOYSA-N	141.258	2.175	0	30	AEAC	
CNC[C@H](C)Cc1ccccc1	52952405	QAWKZRYBSNVOAF-SNVBAGLBSA-N	163.264	2.085	0	30	AEAC	
COc1cccc2cc(C(C)=O)[nH]c12	82320097	FRFVBZWNQITZOM-UHFFFAOYSA-N	189.214	2.379	0	30	AEAC	
O=Cc1csc(C(F)F)c1	258567198	REQGAEQVIKCRNP-UHFFFAOYSA-N	162.160	2.498	0	30	AEAC	
CC(C)(C)OC(=O)N1CC[C@H]2C[C@H]21	44857501	PTEZWVYFPGDCKB-JGVFFNPUSA-N	183.251	2.016	0	30	AEAC	
O=C(O)[C@H]1CCCC[C@@H]1C1CC1	87926499	ZXHSRQGZABKQQZ-BDAKNGLRSA-N	168.236	2.287	0	30	AEAC	
N[C@@H]1C[C@@H]2c3ccccc3CC[C@H]21	225166984	UANQESWAKZVQQR-IJLUTSLNSA-N	173.259	2.064	0	30	AEAC	
CC(C)(C)O[C@H]1C[C@@H](N)C12CCC2	307044543	OIZUJKHIOHRKCC-BDAKNGLRSA-N	183.295	2.071	0	30	AEAC	
CN(C(=O)c1ccccc1)C1CCC1	32164862	QAAGQIMSYFWKMD-UHFFFAOYSA-N	189.258	2.311	0	30	AEAC	
CCCC[C@@H]1NC(=O)N[C@@H]1CCCC	118773557	UPTCANARYVXBGA-AOOOYVTPSA-N	198.310	2.417	0	30	AEAC	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC=O)C2	1850007	RDWUNORUTVEHJF-IQJOONFLSA-N	182.263	2.374	0	30	AEAC	endogenous,in-man
C[C@@H]1CCC[C@@H]2CCCCN21	5369581	NVAZQVKYKZTHQP-ZJUUUORDSA-N	153.269	2.413	0	30	AEAC	in-vitro
C[C@]12CCCC[C@H]1NCCC2	34581471	MBQXXEKLNYIWMP-NXEZZACHSA-N	153.269	2.319	0	30	AEAC	
CN(C)C(=O)CC1CCCCC1	39280767	JLVQLJWAWRHBFV-UHFFFAOYSA-N	169.268	2.045	0	30	AEAC	
COc1ccccc1NN(C)C(C)C	96336383	QJOXZGNFCMTUGF-UHFFFAOYSA-N	194.278	2.362	0	30	AEAC	
CNCc1ccc(Cl)c(F)c1	43388166	DCICNBYWFPDIAE-UHFFFAOYSA-N	173.618	2.199	0	30	AEAC	in-vitro
Fc1c[nH]c2cc(Cl)ncc12	96320871	JNIYDZPUZPGBAE-UHFFFAOYSA-N	170.574	2.355	0	30	AEAC	
CC[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]12	238790892	WUEULGLRESFOFL-XHNCKOQMSA-N	168.236	2.128	0	30	AEAC	
Clc1ccc(NC2COC2)cc1	16083062	NRXWQAULHRGPDU-UHFFFAOYSA-N	183.638	2.151	0	30	AEAC	
C[C@H]1CCC[C@H](N2CCC(=O)CC2)C1	37255773	JYZDQHHPRSMCHZ-QWRGUYRKSA-N	195.306	2.230	0	30	AEAC	in-vitro
CC(=O)c1cc(F)c(C)cc1F	39072666	QQXDPAKYZUVNLU-UHFFFAOYSA-N	170.158	2.476	0	30	AEAC	
CC1=N[C@@H]2[C@@H](C)C[C@@H](C)[C@H]2N=C1C	39114149	DXAPDPKCNTZGKA-LRMGWDNHSA-N	178.279	2.335	0	30	AEAC	
COc1cnc2c(Cl)c[nH]c2c1	44712951	QCQOEPCNIMSWGM-UHFFFAOYSA-N	182.610	2.225	0	30	AEAC	
C[C@]1(CN)CCCc2ccccc21	54637412	SUIXJECFFZGKML-GFCCVEGCSA-N	175.275	2.239	0	30	AEAC	
ONCc1cc(Cl)cc(Cl)c1	95942489	NRKHQMHSQJUFKQ-UHFFFAOYSA-N	192.045	2.472	0	30	AEAC	in-vitro
CC(C)C[C@H]1OCC[C@@H](C)O1	6030942	ZFBLKHRAGAMZDX-BDAKNGLRSA-N	158.241	2.184	0	30	AEAC	
OC1CC(c2cc(F)cc(F)c2)C1	87283690	QMFASIJNNHUHHD-UHFFFAOYSA-N	184.185	2.203	0	30	AEAC	
Cc1cc2c3c(c1)nc(C)n3CCN2	95922463	BNKGRMYEJANRAC-UHFFFAOYSA-N	187.246	2.079	0	30	AEAC	
CC(C)(C)[C@H]1CCNc2ccnn21	232519217	HVJQXXBJDFOBSO-MRVPVSSYSA-N	179.267	2.286	0	30	AEAC	
COc1cc(-c2ccc[nH]2)ccn1	306848111	MEJQGTDBCDMFOX-UHFFFAOYSA-N	174.203	2.085	0	30	AEAC	
C[C@@]1(c2ccc(C(=O)O)cc2)CCO1	725343659	DWOWITIOSKALHB-NSHDSACASA-N	192.214	2.020	0	30	AEAC	
COC/C=C/c1ccccc1	2018480	XOURNDFHPYLQDJ-VMPITWQZSA-N	148.205	2.346	0	30	AEAC	
C[C@@H]1CCCCCC1=O	43650068	FDMAFOTXGNYBFG-SSDOTTSWSA-N	126.199	2.156	0	30	AEAC	in-vitro
FC1=CC2C=C[C@@H]3C1[C@@H]3C=C2	90557740	NDLVGWPDTAUVCM-VZCHMASFSA-N	148.180	2.458	0	30	AEAC	
CCc1cc(C(=O)O)ccc1C	146995245	CLWSOSCMXFUYNY-UHFFFAOYSA-N	164.204	2.256	0	30	AEAC	
OC[C@H]1CCc2cc(Cl)ccc21	148508597	KGSCXMZIJZUPBW-MRVPVSSYSA-N	182.650	2.362	0	30	AEAC	
CC[C@H](C)C[C@@H](C)CO	15119986	GDRBQWCGBCJTLB-JGVFFNPUSA-N	130.231	2.051	0	30	AEAC	endogenous,in-man
CC(=O)[C@H]1CCCc2ccoc21	34582719	WZFLKMOUDKWVLE-SECBINFHSA-N	164.204	2.289	0	30	AEAC	
Nc1cccc(NCC(F)(F)F)c1	34959047	AWZXCDPZJIKNJD-UHFFFAOYSA-N	190.168	2.243	0	30	AEAC	in-vitro
c1cc(-c2cc[nH]c2)ccn1	39261412	SOADNXUWSUZTGY-UHFFFAOYSA-N	144.177	2.077	0	30	AEAC	in-vitro
NC[C@H]1CCCC2(CCC2)C1	66055252	KVGWEHKKOYAVJY-VIFPVBQESA-N	153.269	2.306	0	30	AEAC	
COC(=O)C(C)(C)COC(C)(C)C	86593172	WMQFLGYAQQQGGW-UHFFFAOYSA-N	188.267	2.001	0	30	AEAC	in-vitro
CCc1ccc(CO)cc1C	147643224	CCMBTNHFTQGYPG-UHFFFAOYSA-N	150.221	2.050	0	30	AEAC	
OC[C@H]1CCCCc2ccccc21	84348476	YTBDVHKKNMOOLZ-LLVKDONJSA-N	176.259	2.489	0	30	AEAC	
Cc1cc(C(=O)O)c2occc2c1	108265848	BHVNPEFPKHONDH-UHFFFAOYSA-N	176.171	2.439	0	30	AEAC	
CC(C)(CN)C1=CCCC1	258435375	DLLUUUNEMQAFHJ-UHFFFAOYSA-N	139.242	2.082	0	30	AEAC	
c1cn([C@H]2CCCCO2)nc1C1CC1	307442235	SLQIMDYDWSXEDJ-LLVKDONJSA-N	192.262	2.460	0	30	AEAC	
NCc1ccc(-c2cscn2)cc1	20267407	JFFMPDCZWRWQGI-UHFFFAOYSA-N	190.271	2.269	0	30	AEAC	
O=C(c1cccc(O)c1)C(F)(F)F	39055043	LNYWVDNVAYCGHQ-UHFFFAOYSA-N	190.120	2.137	0	30	AEAC	
COC(=O)Cc1cscc1Cl	78175668	PZHPZNHBPUOMJX-UHFFFAOYSA-N	190.651	2.117	0	30	AEAC	
c1ccc2[nH]c([C@@H]3CCNC3)cc2c1	78204840	TVUKIIHOCPRYQF-SNVBAGLBSA-N	186.258	2.245	0	30	AEAC	
Cc1ccc([C@@H](C)N)c(F)c1	78676567	ZSYGWJREJLLXFB-SSDOTTSWSA-N	153.200	2.154	0	30	AEAC	
O=C(O)CC[C@@H]1C[C@H]2CC[C@H]1C2	101637899	IFRPOCRJAZIRNB-XHNCKOQMSA-N	168.236	2.287	0	30	AEAC	
CC(C)(CC(=O)O)CC(F)(F)F	146558656	LUPNEMLJXBGHET-UHFFFAOYSA-N	184.157	2.440	0	30	AEAC	
CCCN1CCNc2ccc(F)cc21	76936830	DZQYKPOWLZNLPX-UHFFFAOYSA-N	194.253	2.468	0	30	AEAC	in-vitro
Cc1nc(Cc2cccc(F)c2)no1	141869757	LBXVKSYSMQXGLI-UHFFFAOYSA-N	192.193	2.108	0	30	AEAC	
O=C1CC2(CC2)Oc2ccccc21	211515450	ZLRDOPVDHCZVLV-UHFFFAOYSA-N	174.199	2.184	0	30	AEAC	
NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]12	256297349	IEYQVYKGCHQONX-UXFOBHDTSA-N	191.318	2.263	0	30	AEAC	
CC(C)[C@@H]1CO[C@H](C)SC1	32227362	JSHXMLHPTWVJRP-JGVFFNPUSA-N	160.282	2.368	0	30	AEAC	
CC(=O)[C@H]1C[C@@H]2CC[C@H]1C2	35975573	NDZIFIKZHLSCFR-HRDYMLBCSA-N	138.210	2.012	0	30	AEAC	
CC(=O)O[C@H](C)[C@H]1CC=CCC1	141928766	OTGFBFOFOBYLTD-SCZZXKLOSA-N	168.236	2.294	0	30	AEAC	
Cc1ncsc1C1CC1	201814469	JDSDDTOPNMLUDE-UHFFFAOYSA-N	139.223	2.329	0	30	AEAC	
CC[C@H]1CCC[C@@]2(CNC(=O)O2)C1	39094497	FJEXNHMZWVMHDK-WPRPVWTQSA-N	183.251	2.065	0	30	AEAC	
[C-]#[N+]c1cccc(Br)n1	100860369	IVQGDEWHHLWZGB-UHFFFAOYSA-N	183.008	2.395	0	30	AEAC	
Cc1ccc2[nH]c(C(=O)O)cc2c1F	307444309	OOPXWTJXKFUUHQ-UHFFFAOYSA-N	193.177	2.314	0	30	AEAC	
CNC(=O)Oc1ccc(C)c(C)c1C	2038205	QDTDXNJDLXKLLJ-UHFFFAOYSA-N	193.246	2.330	0	30	AEAC	
CN[C@H]1CCOc2c(C)cc(C)cc21	35655020	QYEKEZOOMOEMTP-NSHDSACASA-N	191.274	2.346	0	30	AEAC	
CC(C)(N)c1nc2ccccc2o1	40911468	IPQWZVYNDHISBN-UHFFFAOYSA-N	176.219	2.022	0	30	AEAC	
c1ccc2c(c1)C[C@@H](n1cccn1)CN2	41671599	CATQCGCHENXPMP-LLVKDONJSA-N	199.257	2.092	0	30	AEAC	in-vitro
Fc1ccc2c(c1F)SCCN2	19615800	VHZOBKVHKKEZHC-UHFFFAOYSA-N	187.214	2.482	0	30	AEAC	
CCC(=O)[C@H]1C[C@H]2CC[C@H]1C2	251230495	QECPUIYFMJTXKS-CIUDSAMLSA-N	152.237	2.402	0	30	AEAC	
NCC1CCC2(CC1)CC2(F)F	257963797	XQRRESUAEWGMLP-UHFFFAOYSA-N	175.222	2.161	0	30	AEAC	
c1ccc(-c2ncsn2)cc1	2005732	PAPIULIUHITHDW-UHFFFAOYSA-N	162.217	2.205	0	30	AEAC	in-vitro
O=C1C[C@@H]2CCCC[C@H]2C1	5134006	HAMUKWWZXAKCAU-YUMQZZPRSA-N	138.210	2.156	0	30	AEAC	
OC[C@@H]1CCCC[C@H]1C(F)(F)F	108294361	UBVIOLAYXMDHEN-NKWVEPMBSA-N	182.185	2.347	0	30	AEAC	
C[C@@H]1CN[C@@H](C(F)(F)F)C[C@@H]1C	715088676	FTKXYFSURKTMKA-RRKCRQDMSA-N	181.201	2.183	0	30	AEAC	
CO[C@H]1CCc2ccccc21	2004534	OOXOWBLOFXAPBK-JTQLQIEISA-N	148.205	2.320	0	30	AEAC	
O[C@H]1CCCC12SCCCS2	32224073	LWKYSKQPOIDPSL-ZETCQYMHSA-N	190.333	2.098	0	30	AEAC	
C[C@@H](N)[C@@H]1CC2CCC1CC2	75540492	CXRZYSGSUFFRAW-WOOKNIGNSA-N	153.269	2.160	0	30	AEAC	
COc1cc(C)cc(C)c1[C@H](C)N	82587937	VZPDIEBJRJRTHB-VIFPVBQESA-N	179.263	2.332	0	30	AEAC	
C[C@]12CCCC[C@H]1C2(C#N)C#N	32183942	TYJLWZPRKJYGNN-BDAKNGLRSA-N	160.220	2.230	0	30	AEAC	
C[C@@H](N)[C@H]1CC2CCC1CC2	75540496	CXRZYSGSUFFRAW-SEZDTBSWSA-N	153.269	2.160	0	30	AEAC	
Nc1ccc(-c2ccns2)cc1	82869152	ZIIJGWGVSCJHON-UHFFFAOYSA-N	176.244	2.392	0	30	AEAC	
CC(C)OC(=O)c1ccccc1NO	39082893	HSNVSXUVDJUOHR-UHFFFAOYSA-N	195.218	2.053	0	30	AEAC	
Cc1cc(Cl)c2c(c1)CCNC2	404684032	FHLHWCFKPOITDG-UHFFFAOYSA-N	181.666	2.294	0	30	AEAC	
Cc1cc(CN(C)C)c(C)cc1O	2600069	UXJAGSSVZDVPFB-UHFFFAOYSA-N	179.263	2.071	0	30	AEAC	
CC(C)/C=C/CCC(=O)O	5358308	XRWKLHBLBKWGDG-HWKANZROSA-N	142.198	2.063	0	30	AEAC	
O[C@@H](c1cccc(F)c1)C(F)F	83137690	JITQZNNRSBAUCR-ZETCQYMHSA-N	176.137	2.124	0	30	AEAC	
Cc1cc(C(F)(F)C(=O)O)cs1	83447115	DZHIRCMWKBRUDB-UHFFFAOYSA-N	192.186	2.233	0	30	AEAC	
O=C(O)c1cccc(F)c1C1CC1	150189602	JGHCGFOCWCSTAE-UHFFFAOYSA-N	180.178	2.401	0	30	AEAC	
c1ccc([C@]23CC[C@H]2CCN3)cc1	521399592	JLVFVQRXKUKNIZ-NWDGAFQWSA-N	173.259	2.285	0	30	AEAC	
O=Cc1cc(F)cc2c1CCC2	2265385215	RDFFNUSGESRNLU-UHFFFAOYSA-N	164.179	2.127	0	30	AEAC	
Cc1ccsc1[C@H]1CCCN1	3732467	DELBJMKISXIWMP-MRVPVSSYSA-N	167.277	2.481	0	30	AEAC	
CC(C)(C)c1cc(N)cc(C(=O)O)c1	14982864	ZXRVZUJJIBSIIJ-UHFFFAOYSA-N	193.246	2.265	0	30	AEAC	in-vitro
CC1(C)C(=O)[C@H]2CCC[C@H]21	88183321	INDMRFDFEBAXTK-NKWVEPMBSA-N	138.210	2.012	0	30	AEAC	
N[C@@H]1CCCCC12CCC2	107396489	QSVJDJBEPMCYAZ-MRVPVSSYSA-N	139.242	2.058	0	30	AEAC	
CC(C)Oc1cccc(N)c1F	694957864	HGGILFRBIXLBSH-UHFFFAOYSA-N	169.199	2.195	0	30	AEAC	
COc1ccc(F)cc1[C@@H](N)C1CC1	3739173	GLUHGARBBUHEIB-NSHDSACASA-N	195.237	2.244	0	30	AEAC	
c1cnc2[nH]c3ncccc3c2c1	32208610	IEXNFVCXGINZRT-UHFFFAOYSA-N	169.187	2.111	0	30	AEAC	
C1=COc2cnccc2C=C1	23672443	GOMVUJNGEMPJQE-UHFFFAOYSA-N	145.161	2.001	0	30	AEAC	
C=C(Cl)c1cccnc1	39120786	VCQHGEZDSWNXGX-UHFFFAOYSA-N	139.585	2.291	0	30	AEAC	
NC[C@@H]1CCCC2(CCC2)C1	66055253	KVGWEHKKOYAVJY-SECBINFHSA-N	153.269	2.306	0	30	AEAC	
COC(=O)c1ccccc1CN=[N+]=[N-]	90366948	KCXICZNCIHQORZ-UHFFFAOYSA-N	191.190	2.284	0	30	AEAC	
OCc1ccc([C@@H]2C[C@@H]2F)cc1	259853334	WNEPVDCRSQIOGI-UWVGGRQHSA-N	166.195	2.004	0	30	AEAC	
CC(C)CCOC(=O)c1cccnc1	2558617	AEXUAOSTRZAKRT-UHFFFAOYSA-N	193.246	2.285	0	30	AEAC	
C[C@@H]1CC[C@@H]2CCCCN2C1	5369668	JRKMVLFFQOHRHM-ZJUUUORDSA-N	153.269	2.271	0	30	AEAC	
O=NC(Cl)(Cl)Br	111349082	NZANWSNIUOAJSC-UHFFFAOYSA-N	192.827	2.237	0	30	AEAC	
CO[C@@H]1CCc2ccccc21	2004535	OOXOWBLOFXAPBK-SNVBAGLBSA-N	148.205	2.320	0	30	AEAC	
c1csc(C[C@H]2CCCN2)c1	11630843	QESLZSQKJUJIJX-MRVPVSSYSA-N	167.277	2.043	0	30	AEAC	
C=Cc1noc2ccccc12	24781663	OPRRRLHKQRVUPA-UHFFFAOYSA-N	145.161	2.471	0	30	AEAC	
CCC(CC)Nc1cncc(C)n1	45814465	NNZUJYJBCPCXNC-UHFFFAOYSA-N	179.267	2.386	0	30	AEAC	
Cc1cc(CC2CCC2)on1	39123946	SSXRFZYRJVDJOG-UHFFFAOYSA-N	151.209	2.326	0	30	AEAC	
CC1(C)[C@H](c2ccccc2)[C@H]1N	39135688	NFISWOCMUKKIGN-NXEZZACHSA-N	161.248	2.137	0	30	AEAC	
Cc1nc2c(nc1C(C)C)CCC2	45814405	DCAGZJZZXFJWAX-UHFFFAOYSA-N	176.263	2.397	0	30	AEAC	
Nc1cccc2cc(C=O)ccc12	79035622	ISRIMDGAOBQFEL-UHFFFAOYSA-N	171.199	2.235	0	30	AEAC	
c1csc([C@@]23CC[C@H]2CCN3)c1	334163806	IBLLYMPPCVFDPO-WCBMZHEXSA-N	179.288	2.347	0	30	AEAC	
CC[C@H](N)c1ccc(OC)cc1C	19972076	BQOCWGVTLAVLMN-NSHDSACASA-N	179.263	2.413	0	30	AEAC	
C[C@H](O)c1ccc(S)cc1	34286681	OEFNBHQZFVQRJR-LURJTMIESA-N	154.234	2.029	0	30	AEAC	in-vitro
O=C(O)[C@]12CCCC[C@H]1CCC2	34448924	OKTPRGBVHMUMMW-WPRPVWTQSA-N	168.236	2.432	0	30	AEAC	in-vitro
C/C(=C\C(C)C)[C@H]1CCC(=O)O1	44709991	FXCKJKMSFIQXFM-BNICOGTQSA-N	168.236	2.294	0	30	AEAC	
COc1ccc(N)cc1C(F)F	82565045	VEALBHLGZCYAFT-UHFFFAOYSA-N	173.162	2.215	0	30	AEAC	
Nc1cc(Cl)cnc1C(F)(F)F	95763628	QEVJTLVGMRKPNU-UHFFFAOYSA-N	196.559	2.336	0	30	AEAC	
CC(=O)C1CCC(F)CC1	107265922	CZCNPUFGNRKHNE-UHFFFAOYSA-N	144.189	2.104	0	30	AEAC	
Cc1cccc2c1CCCO2	24624745	UVVNIUIARMRCCS-UHFFFAOYSA-N	148.205	2.320	0	30	AEAC	
C=Cc1c[nH]c2ncccc12	24730319	BMKZRLNIIGUAIU-UHFFFAOYSA-N	144.177	2.206	0	30	AEAC	
On1c(=S)cnc2ccccc21	39114146	DOVBXTPVKIPZNT-UHFFFAOYSA-N	178.216	2.003	0	30	AEAC	
N[C@@H](CC1CC1)c1cncc(F)c1	82707504	OHDQSIBTBGSYMW-JTQLQIEISA-N	180.226	2.021	0	30	AEAC	
O=C1CCCC[C@@H]2O[C@@H]2CCC1	536553503	NVFVCZPXOQUWRD-VHSXEESVSA-N	168.236	2.067	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@@H](C[C@@H]1CO)C2(C)C	238441718	QDGZSGUFJHLTOU-ZYUZMQFOSA-N	168.280	2.297	0	30	AEAC	
CC(C)NCCN(C(C)C)C(C)C	19367512	NBRDOTCCPKGGCZ-UHFFFAOYSA-N	186.343	2.103	0	30	AEAC	
NCC(C1CCC1)C1CCC1	84250335	MGMVFVWBJDUMFU-UHFFFAOYSA-N	153.269	2.162	0	30	AEAC	
CC1(C)CCCCC[C@H]1N	107396769	JENGPBNFUBCXQM-MRVPVSSYSA-N	141.258	2.304	0	30	AEAC	
C=CCCC(=O)CC(=O)C(F)(F)F	136686104	BOTTWJJMYFQBRN-UHFFFAOYSA-N	194.152	2.043	0	30	AEAC	
CCc1cccc(C(=O)OC)c1C	138582253	ANINDGXRPJOMES-UHFFFAOYSA-N	178.231	2.344	0	30	AEAC	
NC1CC[Si]2(CCCC2)CC1	199773811	BCGZZIVAEFCTTP-UHFFFAOYSA-N	169.344	2.350	0	30	AEAC	
CNc1cc(Cl)ccc1C(=O)OC	62796658	VHOXAFREOAWEBG-UHFFFAOYSA-N	199.637	2.168	0	30	AEAC	
CCOCn1cnc2ccccc21	95924184	BOKYYFVSSFBACN-UHFFFAOYSA-N	176.219	2.030	0	30	AEAC	
Cc1cc(F)cc2cn[nH]c12	238531636	ZZHFGWJTCPIBFJ-UHFFFAOYSA-N	150.156	2.010	0	30	AEAC	
O=C(O)[C@H]1CCCCC(F)(F)C1	306540647	WLRRFULNEPZPCB-LURJTMIESA-N	178.178	2.287	0	30	AEAC	
CC(=O)C1CC2(CCC2)C1	575487437	SUKOGCNYFGIBDN-UHFFFAOYSA-N	138.210	2.156	0	30	AEAC	
N=[S@](=O)(c1ccccc1)C(F)F	710793311	OVTMRPQANBHQPY-LBPRGKRZSA-N	191.202	2.315	0	30	AEAC	
CC(C)C1=CC[C@@](C)(N)CC1	725272533	ORQSFSKJSHOCPL-SNVBAGLBSA-N	153.269	2.470	0	30	AEAC	
CN1CC[C@]2(Cl)CCCC[C@@H]2C1	4368297	MRYUFOZJDFEZKI-NXEZZACHSA-N	187.714	2.490	0	30	AEAC	
CCNCCc1cccc(Cl)c1	11755857	IADUBCDPTMUTKG-UHFFFAOYSA-N	183.682	2.492	0	30	AEAC	in-vitro
NCCc1ccccc1C1CC1	87014493	SFRWSNSXSUPNIW-UHFFFAOYSA-N	161.248	2.065	0	30	AEAC	
c1coc([C@@H]2NCC23CCCC3)c1	307030477	PNSHDXCAJGLLCA-JTQLQIEISA-N	177.247	2.484	0	30	AEAC	
CCn1cc(C(C)=O)c2cccnc21	149758339	UKTXYBXPCSPEIZ-UHFFFAOYSA-N	188.230	2.259	0	30	AEAC	
C/C=C/C[S@](=O)c1ccccc1O	33840937	QNLIXJRNSDQDKQ-YWVDXFKGSA-N	196.271	2.076	0	30	AEAC	
CC(=O)O[C@@H]1CC[C@@H]2CCC[C@@H]21	38646200	IKLDZMFNXHKBOL-LPEHRKFASA-N	168.236	2.128	0	30	AEAC	
CCCC[C@@H](N)c1ccco1	39090969	YCNWYDMJAQDTRK-MRVPVSSYSA-N	153.225	2.470	0	30	AEAC	
C[C@@H](O)c1coc2ccccc12	39136413	NMCNKLINDNOOQJ-SSDOTTSWSA-N	162.188	2.486	0	30	AEAC	in-vitro
CC[C@]1(C)Oc2ccc(O)cc2O1	39259151	QTHULOBFIKUNPU-SNVBAGLBSA-N	180.203	2.290	0	30	AEAC	
C1CCC(C[C@@H]2CCNC2)C1	70627796	UTZSVDHDAZAMJZ-JTQLQIEISA-N	153.269	2.176	0	30	AEAC	in-vitro
CCOC(=O)[C@H](C)c1ccncc1C	259512227	ABSGNIUZLPZUFL-SECBINFHSA-N	193.246	2.057	0	30	AEAC	
O=C(O)c1ccnn1C1CCCCC1	11920514	DOBQDIUNKOKZKL-UHFFFAOYSA-N	194.234	2.087	0	30	AEAC	
Cc1nc(CC(C)C)c(N)s1	50308146	GLYIRRFLDLNWER-UHFFFAOYSA-N	170.281	2.232	0	30	AEAC	
CC(C)[C@H]1CC[C@H](C(C)C)N1	104680622	CITAJXRBKWJHJR-NXEZZACHSA-N	155.285	2.419	0	30	AEAC	
CC1=CC[C@@H](CCO)C1(C)C	1850888	NPGPPCSBEMHHCR-VIFPVBQESA-N	154.253	2.361	0	30	AEAC	endogenous,in-man
CCC[C@@H](N)c1ccco1	43606892	UNNGDZIQTSGWFG-SSDOTTSWSA-N	139.198	2.080	0	30	AEAC	
OSc1nc2ccccc2[nH]1	59209026	QAMRQEMANWKFAX-UHFFFAOYSA-N	166.205	2.128	0	30	AEAC	
ClN1CCCCCC1	66347998	CDYRMRYPCWFFDE-UHFFFAOYSA-N	133.622	2.016	0	30	AEAC	
C/C=C\C[C@@H]1CC(=O)C[C@@H]1CC(=O)O	113150247	JGCXXGTYMVFCBG-BNEREYBLSA-N	196.246	2.023	0	30	AEAC	
CCCC[C@@H]1C[C@](C)(O)C[C@@H](C)O1	33607900	GLZDYSFULFXMRT-GMTAPVOTSA-N	186.295	2.495	0	30	AEAC	
O=C(O)c1ccc(OC2CC2)cc1F	95741857	NAXSVFHXURMMGS-UHFFFAOYSA-N	196.177	2.065	0	30	AEAC	
CC(C)C1=NO[C@@H]2CC=CC[C@H]12	96331636	AYQNGLIYZWDLPB-DTWKUNHWSA-N	165.236	2.363	0	30	AEAC	
Cn1ccc(-c2ccccc2F)n1	118521554	QSFZFQMEQQGPTN-UHFFFAOYSA-N	176.194	2.226	0	30	AEAC	
CCOC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C2	256081179	BQWABSSMSUOVEE-YWVKMMECSA-N	182.263	2.376	0	30	AEAC	
Oc1cccc(CC(F)(F)F)c1	374731	NVLPKNPGWGKEMW-UHFFFAOYSA-N	176.137	2.497	0	30	AEAC	in-vitro
Nc1ccc2oc(C(F)F)nc2c1	20475418	VJGJATZIZXZSJY-UHFFFAOYSA-N	184.145	2.348	0	30	AEAC	
CCc1nc(CC)c(CC)o1	33506592	ZLXVSQONSJKXKB-UHFFFAOYSA-N	153.225	2.362	0	30	AEAC	
CC(=O)Nc1ccc2c(c1)C[C@@H](C)C2	39125923	PJTYARGJQSGHSV-QMMMGPOBSA-N	189.258	2.380	0	30	AEAC	
CCOC(=O)SC(=O)OCC	39245018	INDWYUHORQBGIQ-UHFFFAOYSA-N	178.209	2.033	0	30	AEAC	
C[C@H](N)c1ccc2c(ccn2C)c1	82868329	SIRVADOCRBAFDI-QMMMGPOBSA-N	174.247	2.198	0	30	AEAC	
CC(C)(C)OC(=O)NC1CC(F)C1	96032295	PZPKBGDJZCUZHX-UHFFFAOYSA-N	189.230	2.012	0	30	AEAC	
Fc1ccc([C@@H]2CC=CCN2)cc1	96331819	BVMZLLYVKJYUEU-NSHDSACASA-N	177.222	2.416	0	30	AEAC	
C=Cc1ccc2c(c1)COC2=O	143830397	OZXDJZZKJAAJCR-UHFFFAOYSA-N	160.172	2.000	0	30	AEAC	
COc1ncnc2c(C)csc12	82282	VKWRKTFQFNBRHW-UHFFFAOYSA-N	180.232	2.008	0	30	AEAC	
C[C@@]1(Cc2ccccc2)NCCS1	6067391	XFDASTCBLDRQCF-LLVKDONJSA-N	193.315	2.282	0	30	AEAC	
OCC[C@@H]1CCc2cc(F)ccc21	8699858	DYDZLIAITOPEQO-QMMMGPOBSA-N	180.222	2.238	0	30	AEAC	
N[C@@H]1CCc2cc(F)c(F)c(F)c21	62706482	AGLRNHNWBVPFHK-ZCFIWIBFSA-N	187.164	2.050	0	30	AEAC	
OCc1cc(Cl)c2ccccc2n1	146049674	FHVNKWHGJPSXMG-UHFFFAOYSA-N	193.633	2.381	0	30	AEAC	
CC(C)(C)[Si](C)(C)c1ncco1	196027943	YVKDPJJPMVPXEN-UHFFFAOYSA-N	183.327	2.390	0	30	AEAC	
COc1ccc2c(c1C)CCC[C@@H]2N	211796032	YRUZJZCEYFBQMM-NSHDSACASA-N	191.274	2.340	0	30	AEAC	
O=Cc1ccc2ccocc1-2	1651272	VRMFZTBAWYVGGB-UHFFFAOYSA-N	146.145	2.197	0	30	AEAC	biogenic
CCCCCC(=O)OCSC	5820128	NWSZEYNCLKNLMJ-UHFFFAOYSA-N	176.281	2.430	0	30	AEAC	endogenous,in-man
Cc1ccccc1[C@@H]1OC[C@H](C)O1	38615467	FBCXATUWPYULPO-GXSJLCMTSA-N	178.231	2.429	0	30	AEAC	
CC1(C)[C@@H]2Cc3cc(N)ncc3[C@H]1C2	90602250	DSKNEBHLQADPLT-PSASIEDQSA-N	188.274	2.350	0	30	AEAC	
FC(F)CC1C[C@@H]2CC[C@H](C1)N2	257907541	PUMPEUJAZXZFSW-IEESLHIDSA-N	175.222	2.172	0	30	AEAC	
O[C@H](c1cc(F)ccc1F)C(F)F	83141728	NPHXSSRICKLZKJ-SSDOTTSWSA-N	194.127	2.263	0	30	AEAC	
O=C(O)[C@@H]1C[C@H]2CCC[C@H](C2)C1	114714357	XJKUZAYHWMSZNC-BRPSZJMVSA-N	168.236	2.287	0	30	AEAC	
CCCCC[C@@H]1C=CC(=O)O1	5513289	MXZSZHJBUODOJK-MRVPVSSYSA-N	154.209	2.048	0	30	AEAC	endogenous,in-man
OCc1ccc(-c2ccncc2)s1	12370804	GDGUQNXUEMPEKM-UHFFFAOYSA-N	191.255	2.302	0	30	AEAC	in-vitro
Cc1ccc2cccn2c1	18555931	ODONRXLJBJTMBP-UHFFFAOYSA-N	131.178	2.248	0	30	AEAC	
CCCC[C@H]1NC(=O)N[C@@H]1CCCC	118773558	UPTCANARYVXBGA-NXEZZACHSA-N	198.310	2.417	0	30	AEAC	
COn1cccc2c3ccccc3nc1-2	381907248	JAWXJXLQGGPQSU-UHFFFAOYSA-N	198.225	2.200	0	30	AEAC	in-vitro
COc1cc(F)c(F)cc1S	575694316	FSNQJWBDKSKSQE-UHFFFAOYSA-N	176.187	2.262	0	30	AEAC	
FC(F)(F)CC1C[C@@H]2CC[C@H](C1)N2	669371593	JCVBAOQMNJSKLO-IEESLHIDSA-N	193.212	2.469	0	30	AEAC	
COc1cc(N)cc(OC(C)C)c1	35837266	ZTNMOMWZVSANDW-UHFFFAOYSA-N	181.235	2.065	0	30	AEAC	
CC1(C)C[C@@]2(C)C[C@H]1C[C@@H]2N	100243714	USJJWUREJFYOIX-KHQFGBGNSA-N	153.269	2.160	0	30	AEAC	
CC[C@@H]1COc2cscc2O1	113789308	USEHYZSWYYJCHO-ZCFIWIBFSA-N	170.233	2.298	0	30	AEAC	
O[C@H]1c2ccccc2CC[C@@H]1F	214269851	IVZGIIWWMALWLW-UWVGGRQHSA-N	166.195	2.004	0	30	AEAC	
Oc1ccc2ccc(F)nc2c1	238670348	VDSHNXNIGOYZFN-UHFFFAOYSA-N	163.151	2.080	0	30	AEAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CN	306465762	OVXKDRIXONYUHC-XHNCKOQMSA-N	153.269	2.017	0	30	AEAC	
CP(C)(=O)[C@H](N)c1cccs1	2265385705	GPYDXKHQGSCMPH-ZETCQYMHSA-N	189.220	2.328	0	30	AEAC	
CCCC[C@@H]1C[C@@](C)(O)C[C@@H](C)O1	33607898	GLZDYSFULFXMRT-MXWKQRLJSA-N	186.295	2.495	0	30	AEAC	
COC(=O)[C@H]1CC=C(Cl)CC1	34283329	AXGMDZQLJZXOJK-LURJTMIESA-N	174.627	2.082	0	30	AEAC	in-vitro
CCCCCCO[C@@H](C)NC(C)=O	34466324	XAGVPCNJMRXHPW-JTQLQIEISA-N	187.283	2.065	0	30	AEAC	
CC(C)(O)[C@]12CCC[C@H](O)[C@@H]1CCC2	38338978	WPSHMNVQRDVMFT-JBLDHEPKSA-N	198.306	2.089	0	30	AEAC	
FC(F)(F)[C@]12CCCC[C@@H]1CNC2	306391590	DYQBTGGEHVCBPH-SFYZADRCSA-N	193.212	2.329	0	30	AEAC	
CCCCC[C@@]1(O)OC(=O)C(C)=C1C	5783338	VJZWZDQDXPADSE-LLVKDONJSA-N	198.262	2.149	0	30	AEAC	
COc1cc(F)cc2c1NCCC2	49564787	IHEYVGMGZGSBPH-UHFFFAOYSA-N	181.210	2.192	0	30	AEAC	
COC[C@@H](C)c1ccccc1	33605341	JSLADQCPHDFYDG-SECBINFHSA-N	150.221	2.437	0	30	AEAC	
CC(C)CC1CC(=O)C1	36419608	XOWPQKLKMNPOKK-UHFFFAOYSA-N	126.199	2.012	0	30	AEAC	
COc1ccc2c(c1)CNCC2(C)C	58521513	UZZATCHNQIJRHQ-UHFFFAOYSA-N	191.274	2.076	0	30	AEAC	
CCC(F)(F)C(C)(C)CO	521398939	AUJKTRLKFOYXCV-UHFFFAOYSA-N	152.184	2.050	0	30	AEAC	
CC1(C)[C@@H]2C[C@H]1CC[C@]2(C)O	2560409	YYWZKGZIIKPPJZ-WEDXCCLWSA-N	154.253	2.194	0	30	AEAC	
CC(=O)C[C@]12CCC[C@H]1C2	39068865	SQTCHBUCXXGLIN-IUCAKERBSA-N	138.210	2.156	0	30	AEAC	
Cc1ccc2c(c1C)OCO2	39348942	SCDKHILCHXHUQX-UHFFFAOYSA-N	150.177	2.032	0	30	AEAC	
Clc1nc(CC2CC2)ns1	87584201	QJQGDAZIMFRNKT-UHFFFAOYSA-N	174.656	2.144	0	30	AEAC	
Cc1cc2c(s1)CC[C@@H]2N	107398460	FZBPUCRQPMIDJC-ZETCQYMHSA-N	153.250	2.003	0	30	AEAC	in-vitro
CC1(C)CCCCN1C(=S)S	20233118	GLQLGKZTUGLCRZ-UHFFFAOYSA-N	189.349	2.466	0	30	AEAC	
CCc1cnc(Cl)s1	39134625	PDCCSNAOZCFXCN-UHFFFAOYSA-N	147.630	2.359	0	30	AEAC	in-vitro
O=[P@H](O)CCCCc1ccccc1	39439734	XOVHGRGKNYFTDH-UHFFFAOYSA-N	198.202	2.476	0	30	AEAC	
CO[C@H](c1ccccc1Cl)[C@@H](C)N	43053535	JDROQHVHGGPYFX-XCBNKYQSSA-N	199.681	2.375	0	30	AEAC	in-vitro
N[C@H]1CC[C@H](c2ccccc2F)C1	58519349	CQMMRSCAQIXNTN-IUCAKERBSA-N	179.238	2.421	0	30	AEAC	in-vitro
CC1(c2cc(N)on2)CCCC1	87317186	SDNGEOHRPBDIJE-UHFFFAOYSA-N	166.224	2.089	0	30	AEAC	
CO[C@H](C(=O)O)C1CCCCCC1	147860175	IUUSTHYFIAAJSY-VIFPVBQESA-N	186.251	2.056	0	30	AEAC	
CCc1ncsc1C	32153930	QCIOXFPPEGZRFY-UHFFFAOYSA-N	127.212	2.014	0	30	AEAC	endogenous,in-man
C[C@@H](F)c1ccc(C(=O)O)cc1	107265621	APTIEBMILUDOJX-ZCFIWIBFSA-N	168.167	2.415	0	30	AEAC	
CC(C)(C)O[C@@H]1C[C@@H](N)C12CCC2	307047239	OIZUJKHIOHRKCC-RKDXNWHRSA-N	183.295	2.071	0	30	AEAC	
C1CCC[C@H]2CNC[C@H]2CC1	21104252	SYVDEVCDJLASJG-AOOOYVTPSA-N	153.269	2.176	0	30	AEAC	
CC1(C)CCC=C(C(=O)O)C1	39123106	QWFFNEGDOLEQKA-UHFFFAOYSA-N	154.209	2.208	0	30	AEAC	
C[C@@]1(c2ccc(F)c(F)c2)CCNC1	51955133	RNRXRZJYFVEGCC-LLVKDONJSA-N	197.228	2.216	0	30	AEAC	
CCCCC1C(=O)CCCC1=O	100069908	YMQRPZZAFLGYQY-UHFFFAOYSA-N	168.236	2.115	0	30	AEAC	
Cc1cccc(N(C)N=O)c1	6071584	SOFOVDUKRLCVKZ-UHFFFAOYSA-N	150.181	2.113	0	30	AEAC	
O=c1c(Cl)c[nH]c2ccc(F)cc12	41701997	YLHCFKGEXKJUDO-UHFFFAOYSA-N	197.596	2.321	0	30	AEAC	
CC[C@@H](N)c1cccc(OC)c1OC	74244371	QYIJLGSUJKQBOC-SECBINFHSA-N	195.262	2.114	0	30	AEAC	
O=C(O)C1(C2CCCCC2)CC1	83823291	CXFVLOHIQZJBGH-UHFFFAOYSA-N	168.236	2.432	0	30	AEAC	in-vitro
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CCO	100122130	DUINBOMGEZFPDK-GUBZILKMSA-N	168.280	2.441	0	30	AEAC	
FC(F)c1nsc(Cl)n1	149514945	SDFHPDFDZCIPBH-UHFFFAOYSA-N	170.571	2.129	0	30	AEAC	
CC[C@@]12C[C@H]3C[C@H]1[C@H]2[C@@H]3OC	256766056	MTDYTPWUZGEKKE-SOYHJAILSA-N	152.237	2.067	0	30	AEAC	
OCC[C@H]1CCc2cc(F)ccc21	8699857	DYDZLIAITOPEQO-MRVPVSSYSA-N	180.222	2.238	0	30	AEAC	
CC1(C)CC(C)(C)CC(N)(C(=O)O)C1	26894946	QCURZCYGNMLPQB-UHFFFAOYSA-N	199.294	2.005	0	30	AEAC	
OCCCc1cc2ccccc2[nH]1	35569510	DEEDFKRYGMJPCW-UHFFFAOYSA-N	175.231	2.093	0	30	AEAC	
Cc1cc(C)c2c(c1)NC(=O)[C@H](C)O2	38885082	WSXYIJZRPSSMDX-QMMMGPOBSA-N	191.230	2.023	0	30	AEAC	
Fc1ccc([C@H]2CCNC2)cc1F	44135405	KVTILWXFURUWHL-QMMMGPOBSA-N	183.201	2.042	0	30	AEAC	
C[C@H](N)c1cc(F)cc(F)c1F	95683098	BWQWBXQTHWCBQT-BYPYZUCNSA-N	175.153	2.124	0	30	AEAC	
OCc1cc(Cl)c(Cl)cc1O	117478506	RAAPICGPSWVAPY-UHFFFAOYSA-N	193.029	2.191	0	30	AEAC	in-vitro
Cc1ccc2c(c1)CC(=S)N2	21990035	YEPDEDLPPLWRPN-UHFFFAOYSA-N	163.245	2.290	0	30	AEAC	
CCNc1cccc(CC)n1	39123510	UYEKHNCKLMEBRX-UHFFFAOYSA-N	150.225	2.076	0	30	AEAC	
Cc1cn(C2CCCCC2)nc1N	54404876	WSBHQXLWXOJBLD-UHFFFAOYSA-N	179.267	2.279	0	30	AEAC	in-vitro
C[C@H](N)c1ccc2ccn(C)c2c1	82399329	LGONSSKVZPJXKT-QMMMGPOBSA-N	174.247	2.198	0	30	AEAC	
C=C1c2nncn2[C@H]2CCCC[C@@H]12	144608499	NCWKFBDCQLZCDJ-IUCAKERBSA-N	175.235	2.036	0	30	AEAC	
OCC1(c2ccccc2)CC(F)C1	257834950	KUXHDVISYWUCEK-UHFFFAOYSA-N	180.222	2.049	0	30	AEAC	
CC(C)(C)c1ccc([C@@H](O)CO)cc1	71506778	NNPXCFIPWDBGNX-NSHDSACASA-N	194.274	2.010	0	30	AEAC	
c1nc2cc3c(cc2[nH]1)CCC3	95922777	CKTSSVJHUFJXSR-UHFFFAOYSA-N	158.204	2.052	0	30	AEAC	
CC(=O)SCC1CCCC1	96034527	ZYVWJBRFIFPYKI-UHFFFAOYSA-N	158.266	2.456	0	30	AEAC	in-vitro
c1cc2ccc3cnoc3n2c1	39113018	BKTZVIWXGILJCL-UHFFFAOYSA-N	158.160	2.081	0	30	AEAC	
C[C@@H]1CCC[C@@H](CCN)C1	43559364	BFZWLRTYKGGBFP-BDAKNGLRSA-N	141.258	2.162	0	30	AEAC	in-vitro
N[C@@H]1CCCC2(CCC2)C1	66055255	SGIHGHIMPCGIBG-MRVPVSSYSA-N	139.242	2.058	0	30	AEAC	
CCC1=NCCCC1	33505682	WUMTZFPMWIODSM-UHFFFAOYSA-N	111.188	2.021	0	30	AEAC	
CC[C@H](NC(C)=O)C1CCCCC1	45820123	NOVCSWJRPZZNPD-NSHDSACASA-N	183.295	2.481	0	30	AEAC	
CNc1nc(-c2ccccc2)co1	95075755	JFGWGFDWFXQVKR-UHFFFAOYSA-N	174.203	2.383	0	30	AEAC	
C[C@H](N)C1CCC(F)(F)CC1	139531809	PQXBNSCUACNFMG-LURJTMIESA-N	163.211	2.159	0	30	AEAC	
O=Cc1ccc2c(c1F)CCC2	257982709	JVIUEHATKNROIU-UHFFFAOYSA-N	164.179	2.127	0	30	AEAC	
OC1CC(c2ccc(F)c(F)c2)C1	87200218	ITAQXTXNRDIQPD-UHFFFAOYSA-N	184.185	2.203	0	30	AEAC	
Cc1ccc(-c2ccncc2)nc1	15446269	PASNMIQNBDZZOW-UHFFFAOYSA-N	170.215	2.452	0	30	AEAC	
CCNc1c(N)cccc1Cl	20381710	DMKGTHHNQLFHEO-UHFFFAOYSA-N	170.643	2.354	0	30	AEAC	
C/C=C\c1cc2c(cc1OC)OCO2	31970702	OTRFVHWXENKCEG-ARJAWSKDSA-N	192.214	2.457	0	30	AEAC	
CC(=O)c1ccc(C)c(N)c1C	39071411	FHPSBOOCBOLPHO-UHFFFAOYSA-N	163.220	2.088	0	30	AEAC	
C[C@@H]1CC(C)(C)C=C1C(=O)O	39117883	XBSJPDJDOQCRNS-ZCFIWIBFSA-N	154.209	2.063	0	30	AEAC	
O=C1CCCC[C@H]1[C@H]1CCCCO1	39148027	LHFVBLSVRNCRIM-MWLCHTKSSA-N	182.263	2.315	0	30	AEAC	
Cc1ccc2c(c1)CNC[C@@H]2C	58517855	FLTARDXHEOXMNX-VIFPVBQESA-N	161.248	2.202	0	30	AEAC	
FC(F)(F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1	144626638	JRHHMYBOXCSCDE-FXQIFTODSA-N	193.212	2.469	0	30	AEAC	
Cc1ccsc1-c1nsc(N)n1	36753302	RADVHDWAXMKBGG-UHFFFAOYSA-N	197.288	2.157	0	30	AEAC	in-vitro
Cc1nc2ccc(F)cc2nc1C	39114023	OCEWKKNSJQLOQZ-UHFFFAOYSA-N	176.194	2.386	0	30	AEAC	
CC(=O)N1C=CS[C@@H]1C(C)(C)C	45820088	VLOYISPXXPCUAB-MRVPVSSYSA-N	185.292	2.425	0	30	AEAC	
CCc1cc(N)c(C)cc1F	116491252	NIYGTENNMNUYET-UHFFFAOYSA-N	153.200	2.279	0	30	AEAC	
CC(C)c1ccc(=S)[nH]n1	231588029	GECOHRLHYOVFNJ-UHFFFAOYSA-N	154.238	2.263	0	30	AEAC	
Fc1cc(C(F)F)cnc1F	238550928	VVHGLLLMVIWFJC-UHFFFAOYSA-N	165.089	2.297	0	30	AEAC	
CC[C@H]1C[C@H]2C[C@H]1C[C@H]2OC	256080824	UNUPWPQAAUTOII-AATLWQCWSA-N	154.253	2.458	0	30	AEAC	
CCCc1cncs1	2004973	RGPMCMYHWAEMSM-UHFFFAOYSA-N	127.212	2.096	0	30	AEAC	
C[C@@H]1C=C[C@H](C)C1	8100942	PUPAPFTXLYVYPX-KNVOCYPGSA-N	96.173	2.219	0	30	AEAC	
C[C@H]1CC2(CCCCC2)CN1	21998638	SNVCNZUGVNDQMG-VIFPVBQESA-N	153.269	2.319	0	30	AEAC	
FC(F)(F)Cc1nccs1	116943441	MGFNIXOVXUNAPU-UHFFFAOYSA-N	167.155	2.248	0	30	AEAC	
c1ccc([C@@H]2N[C@H]3CC[C@H]2C3)cc1	214061998	QGRJJXVRWOYCRU-SRVKXCTJSA-N	173.259	2.500	0	30	AEAC	
Cc1cc(N)cc2scnc12	306917126	YPZWBAPRGOCYRL-UHFFFAOYSA-N	164.233	2.187	0	30	AEAC	
CC(C)OC1C2C=CC1C=C2	39089103	XMCNCBAWEFCZCE-UHFFFAOYSA-N	150.221	2.152	0	30	AEAC	
OCCC1CCC2(CC1)CC2	258539309	OJBRAYHWJWKCNQ-UHFFFAOYSA-N	154.253	2.339	0	30	AEAC	
CC(=O)N[C@H]1CCC[C@H]1C1CCCC1	39112522	VDIIDFITBLHLAO-RYUDHWBXSA-N	195.306	2.481	0	30	AEAC	
CC(C)(C(=O)O)c1cccc(Cl)n1	95642638	DTPIFJAWMFEYJU-UHFFFAOYSA-N	199.637	2.097	0	30	AEAC	
NCc1cccc2c(F)cccc12	108265811	FJRUIOSRMBMULY-UHFFFAOYSA-N	175.206	2.438	0	30	AEAC	
CC(=O)SCC(C)(C)C	148460179	SNKOMIUCBSMOMJ-UHFFFAOYSA-N	146.255	2.312	0	30	AEAC	in-vitro
N[C@H]1C[C@H](c2ccc(F)cc2F)C1	642882972	ALHYEFOMKYCSKU-FKQCQYRASA-N	183.201	2.170	0	30	AEAC	
C[C@@H](N)Cc1c[nH]c2cc(F)ccc12	20269435	XYJYWUUXCUJXAI-SSDOTTSWSA-N	192.237	2.197	0	30	AEAC	
CCCc1csc(N)c1C(=O)OC	39018355	FNNMFHKJUZRALM-UHFFFAOYSA-N	199.275	2.069	0	30	AEAC	
COCn1ccc2cc(F)ccc21	75234156	PTGJGKMXHMMYGA-UHFFFAOYSA-N	179.194	2.384	0	30	AEAC	
N[C@H]1C[C@H](F)c2ccccc21	95347641	GPDPGXZINRVZAJ-IUCAKERBSA-N	151.184	2.101	0	30	AEAC	
Cc1cccc([C@]2(F)CCNC2)c1	107126950	DNIPLAIHBDOIMM-NSHDSACASA-N	179.238	2.153	0	30	AEAC	in-vitro
O=C1C[C@@H]2CCCC[C@@H]2C1	5133934	HAMUKWWZXAKCAU-OCAPTIKFSA-N	138.210	2.156	0	30	AEAC	
C[C@H]1CC(C)(C)C[C@H](F)[C@H]1N	39088805	COXPHDWPRGXMQR-FXQIFTODSA-N	159.248	2.108	0	30	AEAC	
Cc1cc2c(Cl)cc(N)nc2[nH]1	96321081	YWAHDDFSRBNIOD-UHFFFAOYSA-N	181.626	2.107	0	30	AEAC	
CCOC/C=C\C(C)C	33841087	XLTXOKDODGBUDF-WAYWQWQTSA-N	128.215	2.235	0	30	AEAC	
OC[C@@H]1C[C@@H]1[C@H]1C[C@@H]1c1ccccc1	36438326	SNNZUVSAKBFUAR-WUHRBBMRSA-N	188.270	2.419	0	30	AEAC	
Cc1cc(C)cc([C@H](C)C(=O)O)c1	38482135	HINDWPQRDXPURN-VIFPVBQESA-N	178.231	2.492	0	30	AEAC	
CC(C)[C@H]1ON1c1ccccc1	39103905	OHLCODRYAOXLIV-NFJWQWPMSA-N	163.220	2.420	0	30	AEAC	
O=C(O)Cc1csc(Cl)c1	39294355	PFZQOMLBCHGLQZ-UHFFFAOYSA-N	176.624	2.029	0	30	AEAC	
Clc1cc(C2CC2)no1	82703806	OATRLUPRTKUQKY-UHFFFAOYSA-N	143.573	2.205	0	30	AEAC	
CC1(C)C(=O)Nc2cccc(F)c21	90661513	TZNVQQZZBGDKSK-UHFFFAOYSA-N	179.194	2.055	0	30	AEAC	
OC(=C(F)F)C(F)(F)Cl	196702854	AMLQMPFXDKYWEI-UHFFFAOYSA-N	164.485	2.484	0	30	AEAC	
CN(C)c1ccc2nc(Cl)[nH]c2c1	307078028	MMQJJKHJWIUMGY-UHFFFAOYSA-N	195.653	2.282	0	30	AEAC	
C[C@H]1CCc2nc([C@@H](C)N)sc2C1	11567749	LVFYXTBQIWFXSH-NKWVEPMBSA-N	196.319	2.288	0	30	AEAC	
C[C@@]1(Br)CCCCC1=O	38266507	NRPGPYHKXNYPCG-SSDOTTSWSA-N	191.068	2.283	0	30	AEAC	in-vitro
CC(=O)NCC1CCCCCCC1	45820226	KRSJRJQKAHRIKO-UHFFFAOYSA-N	183.295	2.483	0	30	AEAC	
C=Cc1ccccc1N(C)C	1666802	SEHANOMIAIWILJ-UHFFFAOYSA-N	147.221	2.396	0	30	AEAC	
CC(C)(C)O[C@H]1CCCC[C@H]1O	5353795	ZJLNOFGIRHSFLR-BDAKNGLRSA-N	172.268	2.105	0	30	AEAC	
O=C1CC[C@H]1Cc1ccccc1	34077571	AFYMHYLHIKWELX-JTQLQIEISA-N	160.216	2.208	0	30	AEAC	
CC(C)c1cnc(Cl)o1	95761430	LUSKSKISXBFLRV-UHFFFAOYSA-N	145.589	2.451	0	30	AEAC	
C1=C2Cc3nc4ccccc4n3C2=C1	223595223	YVYXQGSKGZFTGL-UHFFFAOYSA-N	180.210	2.373	0	30	AEAC	
Fc1cc(F)c2nc(Cl)[nH]c2c1	238633636	IJIPANRQAMAEJR-UHFFFAOYSA-N	188.564	2.495	0	30	AEAC	
C[C@H]1CC[C@@H](N)Cc2ccccc21	757069736	RSPMSUKGMDPSPN-GXSJLCMTSA-N	175.275	2.454	0	30	AEAC	
CN(C)CCNc1ccc(Cl)cc1	20051196	RNENHAOXYQGUJX-UHFFFAOYSA-N	198.697	2.314	0	30	AEAC	
C[C@@H](O)c1occc1Br	60073431	HFZDUEVKCBZGMZ-SCSAIBSYSA-N	191.024	2.095	0	30	AEAC	
CC(C)(C)c1nc(C2CC2)no1	141902083	RVOBIBYQEHHTAV-UHFFFAOYSA-N	166.224	2.245	0	30	AEAC	
CN(C)C=CC(=O)c1ccsc1	12367065	CDOOQLDZGMQWQC-UHFFFAOYSA-N	181.260	2.006	0	30	AEAC	
CC(C)[C@H](Nc1ccccc1)C(=O)O	14827256	MBRPCSKHPRLQQQ-JTQLQIEISA-N	193.246	2.208	0	30	AEAC	
CC[C@H](N)c1sccc1C	44298749	ZSGHLKQYPOUKLI-ZETCQYMHSA-N	155.266	2.466	0	30	AEAC	
COc1ccc([C@@H](N)C2CCC2)cc1	19415048	RTEXSAKWKBDMGM-LBPRGKRZSA-N	191.274	2.495	0	30	AEAC	
CCCC(=O)c1ncc(C)nc1C	39114092	SOUSMWWPHLACOI-UHFFFAOYSA-N	178.235	2.076	0	30	AEAC	
CC/C=C/[C@H]1[C@H](C(=O)OC)C1(C)C	59441014	BCWAUVRPZWCDFQ-PUCWJLDJSA-N	182.263	2.398	0	30	AEAC	
Cc1ccc([C@@H]2C[C@H](O)CCO2)cc1	69850646	GYILWGJBECAIGJ-NEPJUHHUSA-N	192.258	2.207	0	30	AEAC	in-vitro
NC1(c2cc(F)ccc2Cl)CC1	82878721	BZPSAMQIERFMFI-UHFFFAOYSA-N	185.629	2.427	0	30	AEAC	
Oc1ccc(N2CCCCC2)cc1	5161916	FJTDDUIPUAXKSP-UHFFFAOYSA-N	177.247	2.383	0	30	AEAC	
CC(C)=CC(=O)OCC(C)C	5759314	OORIYKITSHAVJG-UHFFFAOYSA-N	156.225	2.152	0	30	AEAC	
CCN(C)C(=O)Oc1ccccc1	5845130	CMEHRSPFSMBENE-UHFFFAOYSA-N	179.219	2.137	0	30	AEAC	
CCON(CC)c1ccccc1	33506716	UBCKKDUHVZNHMG-UHFFFAOYSA-N	165.236	2.464	0	30	AEAC	
O=C(O)c1cc(F)cc(C2CC2)c1	118827606	WGCMBBTUKLLMLF-UHFFFAOYSA-N	180.178	2.401	0	30	AEAC	
CCCCN(CCO)c1ccccc1	2032964	PMRRSCWLXKOMSK-UHFFFAOYSA-N	193.290	2.285	0	30	AEAC	
CC(C)(C)[C@H]1CCCC[C@@]1(N)C(=O)O	19485250	ZCGHTWMGKAQPTM-KCJUWKMLSA-N	199.294	2.005	0	30	AEAC	
C[C@@H]1CCCSC1	32153959	WTPRCAYZVQKROM-ZCFIWIBFSA-N	116.229	2.150	0	30	AEAC	
Brc1nccc(C2CC2)n1	72204602	FBGLULFMMRWXEI-UHFFFAOYSA-N	199.051	2.117	0	30	AEAC	
c1cnc(-c2nc3ccccc3[nH]2)nc1	73824333	WTZRQYJHRXQWTK-UHFFFAOYSA-N	196.213	2.020	0	30	AEAC	
CN[C@@H](C)Cc1c(F)cccc1F	84931708	XQLOLPXIZDXGPP-ZETCQYMHSA-N	185.217	2.115	0	30	AEAC	
C=Cc1ccc2c(c1)CCC2=O	117196328	PRXWMTORAUCSCH-UHFFFAOYSA-N	158.200	2.459	0	30	AEAC	
CCc1ccc2ncccc2c1N	238293991	FBDWMJWOBXUIIN-UHFFFAOYSA-N	172.231	2.379	0	30	AEAC	
CSc1cc(NC(C)=O)ccc1O	5160678	KNDKLDWGYWQCCJ-UHFFFAOYSA-N	197.259	2.073	0	30	AEAC	in-vitro
CSC(=O)CCC(C)C	14592814	JOCKEOCKSBOIQA-UHFFFAOYSA-N	146.255	2.312	0	30	AEAC	endogenous,in-man
CC(C)CC/C=C/C(=O)O	38665206	RKQHHPKZOBFSRR-GQCTYLIASA-N	142.198	2.063	0	30	AEAC	
CC(C)(N)[C@@H](F)c1ccccc1	39245150	ZJOHBIIGUJWISV-VIFPVBQESA-N	167.227	2.435	0	30	AEAC	
C[C@@H](N)c1ccc(-c2cncnc2)cc1	52886561	AEJFWHRDKIKKDQ-SECBINFHSA-N	199.257	2.163	0	30	AEAC	in-vitro
NCCC[C@H]1C[C@H]2CC[C@H]1C2	118810026	XOTZSNXSBSAQAL-UTLUCORTSA-N	153.269	2.162	0	30	AEAC	
CC1(C)CCNCC(C)(C)S1	2265384638	DAUFBZHPVYFUCA-UHFFFAOYSA-N	173.325	2.270	0	30	AEAC	
C[C@H]1C=C[C@@H](C(C)(C)O)CC1	34595967	JQHCVOGXBCGGSQ-DTWKUNHWSA-N	154.253	2.360	0	30	AEAC	
Cc1cc(C)c2nccnc2c1	39953814	LRONGHRJOXENBN-UHFFFAOYSA-N	158.204	2.247	0	30	AEAC	
C[C@]12CCCC(=O)[C@@H]1CC2	104377342	FWTMYKRBOCLDKB-IONNQARKSA-N	138.210	2.156	0	30	AEAC	
CN1CC(C)(C)Nc2ccccc21	107125527	FFMRNRMAPAPZKL-UHFFFAOYSA-N	176.263	2.327	0	30	AEAC	
NCC1CC2(C1)CC1(CCC1)C2	307469614	OQFZKZBRFFQDEY-UHFFFAOYSA-N	165.280	2.306	0	30	AEAC	
CC(C)CC[C@H]1OC(=O)C[C@H]1C	6030661	IENYEYYNDKAHNV-RKDXNWHRSA-N	170.252	2.374	0	30	AEAC	
O=[N+]([O-])c1cnc2c(c1Cl)CCC2	144385198	HBDOSWBGMPHGBZ-UHFFFAOYSA-N	198.609	2.132	0	30	AEAC	
NC(=S)[C@H]1CCCC(F)(F)C1	300727785	GTOSRGYZNJMKOT-YFKPBYRVSA-N	179.235	2.098	0	30	AEAC	
C[C@@H]1CC2(CCCCC2)CN1	21998634	SNVCNZUGVNDQMG-SECBINFHSA-N	153.269	2.319	0	30	AEAC	
CN(C)c1ccc2c(c1)NCCC2	32006934	FKZKVFSPQAPOCL-UHFFFAOYSA-N	176.263	2.111	0	30	AEAC	
O=Cc1cnc(-c2ccc(F)cc2)[nH]1	39039056	FZDUAIYWRAFMBJ-UHFFFAOYSA-N	190.177	2.028	0	30	AEAC	
COc1ccc([C@@H](C)C(=O)O)c(C)c1	75068116	YNVCJLGYBLXOSK-MRVPVSSYSA-N	194.230	2.192	0	30	AEAC	in-vitro
CCCCc1ncc(C)nc1C	2516017	CSGGOEBNSRAFPU-UHFFFAOYSA-N	164.252	2.436	0	30	AEAC	
Cc1nc2cccc(C)n2c1C	5116317	RHZCLGNRBBHEJF-UHFFFAOYSA-N	160.220	2.260	0	30	AEAC	
c1nc2ccc3c[nH]nc3c2s1	45237980	XDRZGOWOPPYMAI-UHFFFAOYSA-N	175.216	2.173	0	30	AEAC	
FC(F)COc1ccc(Cl)cn1	130735777	IBHCFNRGSWDBBV-UHFFFAOYSA-N	193.580	2.379	0	30	AEAC	in-vitro
Clc1cc2c(cn1)ncn2C1CC1	148317182	OSZWOXGDQDTXGI-UHFFFAOYSA-N	193.637	2.420	0	30	AEAC	
CC(C)(C)C[C@H](N)C(F)(F)F	17403606	GBMGSRRYJYOIFW-YFKPBYRVSA-N	169.190	2.312	0	30	AEAC	in-vitro
COC(=O)[C@H]1CSc2ccccc21	32172217	WQSWAMIVBYEOJS-QMMMGPOBSA-N	194.255	2.049	0	30	AEAC	in-vitro
CC(C)C1(C)O[C@H](C)[C@@H](C)O1	39103549	LWSQLZSGYMNBJF-HTQZYQBOSA-N	158.241	2.182	0	30	AEAC	
Cc1ccc(C(F)(F)F)cc1NN	85709103	DWJPQVNJAZSGNF-UHFFFAOYSA-N	190.168	2.299	0	30	AEAC	
CC[C@@H](C)CSC(C)=O	139178332	HASSECJQEKKISI-ZCFIWIBFSA-N	146.255	2.312	0	30	AEAC	
COc1ccc([C@H]2OC[C@H](C)O2)cc1	1621137	DTACWEXJFYOAKS-KWQFWETISA-N	194.230	2.129	0	30	AEAC	
C[C@H](O)[C@H](C)Cc1ccccc1	6036866	VSIXJPFQJMODCS-ZJUUUORDSA-N	164.248	2.246	0	30	AEAC	
CCO[C@@H]1O[C@H](C)C[C@@H]1C(C)C	148809511	FSQVZRUCDHIMTC-OPRDCNLKSA-N	172.268	2.430	0	30	AEAC	
CN[C@@H](C)CCC=C(C)C	2036972	XVQUOJBERHHONY-VIFPVBQESA-N	141.258	2.341	0	30	AEAC	world
O=C1CCCC[C@H]1[C@@H]1CCCCO1	39148025	LHFVBLSVRNCRIM-KOLCDFICSA-N	182.263	2.315	0	30	AEAC	
CC1=CC[C@@H](C(=O)O)C1(C)C	5767231	ZRVJUIDXQSYDBJ-ZETCQYMHSA-N	154.209	2.063	0	30	AEAC	
C[C@H]1C[C@H](c2ccsc2)CN1	70586651	LOHWQGFZYGZIOQ-CBAPKCEASA-N	167.277	2.214	0	30	AEAC	in-vitro
CCn1cnnc1Nc1ccccc1	88613817	NYWPTQNFQMTLSD-UHFFFAOYSA-N	188.234	2.042	0	30	AEAC	in-vitro
CC(C)c1ncnc2[nH]ccc12	89223809	PRRZCLRTCFWQFI-UHFFFAOYSA-N	161.208	2.081	0	30	AEAC	
P#Cc1ccccc1	111349878	HKLDTKWOJPNPRA-UHFFFAOYSA-N	120.091	2.404	0	30	AEAC	
C[Si](C)(C)CC1CC(=O)C1	238523086	CXRNZCIBAXQBBH-UHFFFAOYSA-N	156.301	2.304	0	30	AEAC	
C[C@H]1CCN[C@@H]1c1ccccc1	3733552	CWOJBVGDNJVMNZ-ONGXEEELSA-N	161.248	2.357	0	30	AEAC	
C/C(=C\c1ccc(C)cc1)C(=O)O	11975987	OPOOYZXNEUXLBZ-VQHVLOKHSA-N	176.215	2.483	0	30	AEAC	in-vitro
Oc1ccccc1CCCF	39059521	WDJGVUBJEQGHTJ-UHFFFAOYSA-N	154.184	2.294	0	30	AEAC	
C[C@H]1CCCC[C@@H]1CCN	40541325	BXKLFCREVJPUJY-DTWKUNHWSA-N	141.258	2.162	0	30	AEAC	in-vitro
C[C@@]1(c2cccc(F)c2)CCNC1	51955289	PPYDNZUIGTWREI-LLVKDONJSA-N	179.238	2.077	0	30	AEAC	
CN[C@@H](C)[C@H](C)c1ccccc1	75545888	VLCNEVLBEFFUMR-UWVGGRQHSA-N	163.264	2.398	0	30	AEAC	in-vitro
CCC/C=C\CCC(=O)OC	33838470	SSPBQLGVUAXSMH-WAYWQWQTSA-N	156.225	2.296	0	30	AEAC	
CC(=O)NC1=C(C)Cc2ccccc21	39126363	ZTTDDCDRGUOFNW-UHFFFAOYSA-N	187.242	2.110	0	30	AEAC	
COc1ccc([C@H]2CCC2=O)cc1	39268811	PNIOSZMFYMXENC-SNVBAGLBSA-N	176.215	2.142	0	30	AEAC	
c1ccc(Oc2ccon2)cc1	45814188	FPRMWUTWLHCKPT-UHFFFAOYSA-N	161.160	2.467	0	30	AEAC	
CC(F)(F)COC1CCC(=O)CC1	707603953	GVDNHTLWBUPRMO-UHFFFAOYSA-N	192.205	2.170	0	30	AEAC	
COc1ccc([C@H](C)N)c(C)c1	3705332	TULBTTCIAPRWFC-QMMMGPOBSA-N	165.236	2.023	0	30	AEAC	
O=C1Cc2ccccc2Cn2cccc21	21987601	SUNWNQJSXAFHKB-UHFFFAOYSA-N	197.237	2.275	0	30	AEAC	
O=Cc1c[nH]c2c(Cl)nccc12	44185349	RWEFBOMMWQHIGS-UHFFFAOYSA-N	180.594	2.029	0	30	AEAC	in-vitro
COC[C@@](C)(N)c1ccc(Cl)cc1	53173646	PXCVTTDGFOHOLF-SNVBAGLBSA-N	199.681	2.160	0	30	AEAC	
CCC(F)(F)C(C)(C)CN	258975667	ISJVQEUOMQZLST-UHFFFAOYSA-N	151.200	2.017	0	30	AEAC	
Cc1cc(C)c2c(c1)CC(=O)CC2	38760576	XLLBOUOFVRYIQZ-UHFFFAOYSA-N	174.243	2.361	0	30	AEAC	
COc1ccc(CC(C)=O)c(C)c1	2525487	KEQISZAPZNSVGM-UHFFFAOYSA-N	178.231	2.135	0	30	AEAC	
CN[C@H](C)Cc1ccc(F)cc1F	50886098	CHIXUELEUNIOLJ-SSDOTTSWSA-N	185.217	2.115	0	30	AEAC	
O=C1CCC[C@H]2CC=CC[C@@H]12	32225187	LFDGSLNQYSSFGI-RKDXNWHRSA-N	150.221	2.322	0	30	AEAC	
O=C1CC[C@@H]1Cc1ccccc1	34077572	AFYMHYLHIKWELX-SNVBAGLBSA-N	160.216	2.208	0	30	AEAC	
C[C@@H]1C[C@@H]2[C@H](C[C@@H]1CO)C2(C)C	138029161	QDGZSGUFJHLTOU-KYXWUPHJSA-N	168.280	2.297	0	30	AEAC	
O=C1C[C@H]2CC(F)(F)C[C@H]2C1	223016132	XLXHKWUHWJMLKF-OLQVQODUSA-N	160.163	2.011	0	30	AEAC	
CO[C@@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	256080810	SIARUXURUGLXOZ-FBDQPXRJSA-N	164.248	2.234	0	30	AEAC	
OCC12CCC(C(F)(F)F)(CC1)C2	307048398	BEGBFAXDPMMRGC-UHFFFAOYSA-N	194.196	2.492	0	30	AEAC	
CCCC[C@H]1CCCNC1	6778748	HWWOYRDUDOPLLL-VIFPVBQESA-N	141.258	2.176	0	30	AEAC	
CC[C@@](C)(CN)c1cccc(C)n1	306605917	QMYDNYFIOIMAOP-NSHDSACASA-N	178.279	2.016	0	30	AEAC	
CCCC[C@H](O)[C@@H]1CCCC[C@@H]1O	38636366	SHHNDYQHPWSWAE-DCAQKATOSA-N	186.295	2.089	0	30	AEAC	
COc1ccc(C(=O)O)c2ccoc12	39213174	WJWFXQQKZBYTMN-UHFFFAOYSA-N	192.170	2.140	0	30	AEAC	
Clc1cccc2c1NCCO2	83253719	XBVLITSHPVORKK-UHFFFAOYSA-N	169.611	2.144	0	30	AEAC	
C[C@H](C[C@@H]1C=CCC1)N(C)C	1996488	RRBUJMKAFHUPIE-NXEZZACHSA-N	153.269	2.293	0	30	AEAC	
Cc1cc(-c2c[nH]c(C)n2)ccn1	5116230	SSTGUMRXNJFHIY-UHFFFAOYSA-N	173.219	2.089	0	30	AEAC	
CCOC(CCSC)OCC	5650711	FKAZTVDSOBDTFU-UHFFFAOYSA-N	178.297	2.139	0	30	AEAC	endogenous,in-man
c1c[nH]c2cccc-2c1	39047179	FGFBEHFJSQBISW-UHFFFAOYSA-N	117.151	2.120	0	30	AEAC	
c1cc2n(c1)-c1ccsc1NC2	76601591	VTYOFYRMWXYDTJ-UHFFFAOYSA-N	176.244	2.464	0	30	AEAC	
CC[C@@H](O)c1csc(C)c1	83448420	ZMNNXASBAJHXCH-MRVPVSSYSA-N	156.250	2.500	0	30	AEAC	
C=COc1ccccc1F	85503262	SCYWBLZVPQCHMO-UHFFFAOYSA-N	138.141	2.348	0	30	AEAC	
CNC(C)(C)C(C)(C)C	5351368	SBNNYCBGSSSIAM-UHFFFAOYSA-N	129.247	2.031	0	30	AEAC	
CC[C@H](C)OC(=O)c1ccc(N)cc1	39083855	ROVCSQPVIUUCRI-QMMMGPOBSA-N	193.246	2.224	0	30	AEAC	
O=Cc1nc(-c2ccc(F)cc2)c[nH]1	12956348	WKJPUEKHPVWIIA-UHFFFAOYSA-N	190.177	2.028	0	30	AEAC	
CCC[C@H]1CCCC[C@@H]1N	22130019	DWVNXHKKIRXAOL-IUCAKERBSA-N	141.258	2.304	0	30	AEAC	in-vitro
CCC(=O)OCC[C@H](C)CC	33506452	HKUKJBARMQZAIJ-MRVPVSSYSA-N	158.241	2.376	0	30	AEAC	
C[C@@H](O)CC1CCCCC1	33606598	HJUJYGDGYXVQCZ-MRVPVSSYSA-N	142.242	2.338	0	30	AEAC	in-vitro
Clc1cccc2c1OCO2	39240401	UHAFYHPCGMJBEJ-UHFFFAOYSA-N	156.568	2.069	0	30	AEAC	
COc1cc(Cl)nc(C2CC2)n1	87908391	ZCGKRSQYMJSBOX-UHFFFAOYSA-N	184.626	2.016	0	30	AEAC	
Cc1cncc2ccc(O)cc12	95628534	GAQQPFKYXVYHJP-UHFFFAOYSA-N	159.188	2.249	0	30	AEAC	
O=c1cc(O)cc(-c2ccccc2)o1	6582531	UWCSWBPHENSQNW-UHFFFAOYSA-N	188.182	2.012	0	30	AEAC	
COC(OC)c1cccs1	36458727	PIGQCPVSGPLLHA-UHFFFAOYSA-N	158.222	2.040	0	30	AEAC	
CC/C=C/[C@H]1[C@@H](C(=O)OC)C1(C)C	59441016	BCWAUVRPZWCDFQ-YKAJXJTPSA-N	182.263	2.398	0	30	AEAC	
N[C@@H]1c2ccccc2CC12CC2	71489327	HVZVDKYVNRDOPZ-SNVBAGLBSA-N	159.232	2.023	0	30	AEAC	
C=CC(=O)N[C@H](C)C[C@H](C)CC	83865418	OUINFQIUQSHRHE-RKDXNWHRSA-N	169.268	2.113	0	30	AEAC	
N[C@H]1C[C@H](c2cccc(F)c2)C1	238857018	XSLDMMJERZWYLX-CZMCAQCFSA-N	165.211	2.030	0	30	AEAC	
CCCc1cccc(OC)c1O	22003302	BRNBAXIUWJFENA-UHFFFAOYSA-N	166.220	2.353	0	30	AEAC	
C[C@H]1C=Cc2ccccc2[C@@H]1O	39060393	PVRGMTGDVJIXGL-GZMMTYOYSA-N	160.216	2.383	0	30	AEAC	
CCCCN(O)CCCC	5513689	PAZXUKOJTOTKBK-UHFFFAOYSA-N	145.246	2.278	0	30	AEAC	
NOc1ccc(Cl)c(Cl)c1	34091863	CQGFHBXNVRAUGG-UHFFFAOYSA-N	178.018	2.246	0	30	AEAC	in-vitro
Cc1csc(C(=O)C(F)(F)F)n1	39055150	SUEUWJYPFFATSA-UHFFFAOYSA-N	195.165	2.197	0	30	AEAC	
CCN(CCOC)c1cccc(C)c1	5139591	QCQGUVVRXARGPG-UHFFFAOYSA-N	193.290	2.468	0	30	AEAC	
COC(=O)c1cc2sccc2n1C	4271677	XEUNAKNOKLBKIQ-UHFFFAOYSA-N	195.243	2.026	0	30	AEAC	
FC(F)OC(F)(F)C(F)F	5112826	SLSZYCUCKFSOCN-UHFFFAOYSA-N	168.036	2.084	0	30	AEAC	
CC(C)(C)OCCC1CCNCC1	20593635	ZEEYWQPSCLYYNE-UHFFFAOYSA-N	185.311	2.191	0	30	AEAC	
Cc1c(F)cccc1[C@H](C)N	39952074	OBWHGEIVGSITLV-ZETCQYMHSA-N	153.200	2.154	0	30	AEAC	
CCCCCC[C@H]1CO[C@H](OC)O1	146052642	LBANROLVFDLXGT-UWVGGRQHSA-N	188.267	2.302	0	30	AEAC	in-vitro
O=C1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	267331304	ZTSNSBFZDXDTFS-OORONAJNSA-N	150.221	2.012	0	30	AEAC	
C[C@H]1Cc2ccccc2[C@@]1(C)O	33637873	XTBOPEPHSCCUBK-KWQFWETISA-N	162.232	2.086	0	30	AEAC	
C[C@]1(C#N)C=CCCC1	33822527	XMYDLIADJCDVCR-QMMMGPOBSA-N	121.183	2.256	0	30	AEAC	
CC(=O)Nc1ccc2c(c1)C[C@H](C)C2	39125922	PJTYARGJQSGHSV-MRVPVSSYSA-N	189.258	2.380	0	30	AEAC	
CCCc1ncc(OCC)o1	71973307	JUAJPJQPWOICIZ-UHFFFAOYSA-N	155.197	2.026	0	30	AEAC	
CC(=O)C12C[C@@H]3CC1C[C@H](C3)C2	104452821	VMCFOTARMDNPPQ-SAAXCQNUSA-N	164.248	2.402	0	30	AEAC	
Fc1ccc(Cl)c2c1CNCC2	213222267	ZDMJVIJICXAAKT-UHFFFAOYSA-N	185.629	2.125	0	30	AEAC	
N[C@H]1c2ccccc2C2CC1C2	238677352	RRGZETHVHFWPME-OIAXGBPSSA-N	159.232	2.194	0	30	AEAC	
Nc1ccc(-c2ccc(CO)cc2)cc1	1258940	NHVWYPKGMWDYPP-UHFFFAOYSA-N	199.253	2.428	0	30	AEAC	
CC1(C)C=Cc2cccc(N)c2O1	39074557	MDZAGPSMPCRFRW-UHFFFAOYSA-N	175.231	2.453	0	30	AEAC	in-vitro
COC(=O)C(C)(C)CSC(C)C	86593360	CIDFJFXOTLKTFI-UHFFFAOYSA-N	190.308	2.327	0	30	AEAC	
CC(C)OC(=O)Cc1ccsc1	5760777	UHMOHYVZZQBQIB-UHFFFAOYSA-N	184.260	2.242	0	30	AEAC	
COc1ccc([C@H](N)C2CCC2)cc1	19415049	RTEXSAKWKBDMGM-GFCCVEGCSA-N	191.274	2.495	0	30	AEAC	
CC[P@](=O)(OC)c1ccccc1	21998545	DCQZDJAENFZGLV-LBPRGKRZSA-N	184.175	2.256	0	30	AEAC	
c1csc([C@@]23CC[C@@H]2CCN3)c1	334163804	IBLLYMPPCVFDPO-PSASIEDQSA-N	179.288	2.347	0	30	AEAC	
C[C@H](N)COc1ccccc1Cl	11849666	HWFUWQBNSLHMRS-ZETCQYMHSA-N	185.654	2.066	0	30	AEAC	
c1cc2nccc3[nH]oc(c1)c23	39113016	KEUKGDVLLQSVLH-UHFFFAOYSA-N	158.160	2.309	0	30	AEAC	
Nc1cc(C2CCCCCC2)[nH]n1	53714894	YWEFAASSEQSXKX-UHFFFAOYSA-N	179.267	2.430	0	30	AEAC	in-vitro
Cc1csc2c(Cl)nc(N)nc12	669370290	FWWFDHSNTIWYKG-UHFFFAOYSA-N	199.666	2.235	0	30	AEAC	
C[C@@H]1CN[C@@H](c2ccccc2)C1	3705298	OVCVERGEPCICMG-GXSJLCMTSA-N	161.248	2.357	0	30	AEAC	in-vitro
CC(C)(C)C(=O)OCc1ccccn1	13208916	NOJLBQFOLJCBDO-UHFFFAOYSA-N	193.246	2.171	0	30	AEAC	
CCC[C@@](C)(CC)C(=O)OC	32152876	JVBYMEHKMMCQBG-SECBINFHSA-N	158.241	2.376	0	30	AEAC	
O=C(C(F)F)C1CCCCC1	39054815	XGWUSEIMBHYVAJ-UHFFFAOYSA-N	162.179	2.401	0	30	AEAC	
O=C1c2ccccc2CC1(F)F	39128135	XMKSUSDXUVEUJT-UHFFFAOYSA-N	168.142	2.061	0	30	AEAC	in-vitro
CCC(=O)Nc1cccc(O)c1C	39138889	LPVDXJGKOZWWJF-UHFFFAOYSA-N	179.219	2.049	0	30	AEAC	
CCCCC1(C(=O)O)CCC1	39633093	NSCPQCJFVYINQY-UHFFFAOYSA-N	156.225	2.432	0	30	AEAC	
Nc1cn[nH]c1C1CCCCC1	42415078	VPHZSKWFOVXBLC-UHFFFAOYSA-N	165.240	2.040	0	30	AEAC	
C1=C[C@H]2SCCS[C@@H]2C1	299803274	FTWUIJSOYCPXET-RNFRBKRXSA-N	158.291	2.164	0	30	AEAC	
C/C=C(/C)C(=O)OCC=C(C)C	38635489	WTDWXMWAIMIKSI-UITAMQMPSA-N	168.236	2.462	0	30	AEAC	
N[C@H]1CCCc2cc(F)cc(F)c21	88187483	GTZDIEIDYINPIO-VIFPVBQESA-N	183.201	2.301	0	30	AEAC	
Cc1cc(C)c(-c2cc[nH]n2)[nH]1	113166	NAZLFNYLOYJQEP-UHFFFAOYSA-N	161.208	2.022	0	30	AEAC	
COC(OC)[C@H](C)Oc1ccccc1	15041987	QVLIQNHHKKTDPG-VIFPVBQESA-N	196.246	2.073	0	30	AEAC	
Cc1ccc(C)c2c1OCC[C@H]2N	36928611	WZWLBFFVAANRJP-SECBINFHSA-N	177.247	2.086	0	30	AEAC	
CNC1(c2ccccc2C)CC1	84329787	YXIYNHXUMOUIJQ-UHFFFAOYSA-N	161.248	2.204	0	30	AEAC	
CCCCNC(=O)OC(C)(C)C	5596668	MXSNQMUVXLVDHI-UHFFFAOYSA-N	173.256	2.311	0	30	AEAC	
O=C1CSC[C@@H](c2ccccc2)O1	32302755	SPYHJJYHOOPZBK-VIFPVBQESA-N	194.255	2.018	0	30	AEAC	
CC(=O)N1CCC[C@@H]1c1ccccc1	39126294	AVHWYRCZWXRXHS-GFCCVEGCSA-N	189.258	2.370	0	30	AEAC	
C[C@@]1(C(=O)O)CCCC(F)(F)C1	214172983	DWCCZXXOFXTRGQ-SSDOTTSWSA-N	178.178	2.287	0	30	AEAC	
Cc1csc2cc(O)cnc12	307019612	SDVBSMVCAPDZNA-UHFFFAOYSA-N	165.217	2.310	0	30	AEAC	
COC(=O)Cc1cc2ccccc2o1	34611832	ICNDTNJOTQMHCP-UHFFFAOYSA-N	190.198	2.148	0	30	AEAC	
CC(C)(C)C(=O)c1cccc(N)c1	49805380	XYYUQEZTLWDZPH-UHFFFAOYSA-N	177.247	2.498	0	30	AEAC	
CC[C@@H]1CCC[C@@]1(C)C(=O)O	218135506	YIRGPSLDJHOWJT-VXNVDRBHSA-N	156.225	2.287	0	30	AEAC	
CCC[C@H]1CCS1	5842937	GQBLJZKBAFSDSX-LURJTMIESA-N	116.229	2.292	0	30	AEAC	
CN(C)C(=S)Nc1cccc(F)c1	13659066	PKLGMYOCTXENEI-UHFFFAOYSA-N	198.266	2.084	0	30	AEAC	
CC(C)[C@]12CC[C@@H](C)[C@@]1(O)C2	32165065	IKXCCPWTSIENLL-BBBLOLIVSA-N	154.253	2.194	0	30	AEAC	
C[C@H]1CCC[C@@H](CCN)C1	43559365	BFZWLRTYKGGBFP-IUCAKERBSA-N	141.258	2.162	0	30	AEAC	in-vitro
CC[C@@H](C)[C@@H]1CCC(=O)C1	86393974	GLFVUIGGTAOTMG-HTQZYQBOSA-N	140.226	2.402	0	30	AEAC	in-vitro
C[C@@H](O)c1ccc2scnc2c1	45236580	OKPBVDZHVNDNKR-ZCFIWIBFSA-N	179.244	2.350	0	30	AEAC	
O=C(O)[C@@H]1CCC[C@H]1C(F)(F)F	108294254	RKYLBCFPTQKTNH-RFZPGFLSSA-N	182.141	2.050	0	30	AEAC	
NC(=S)Nc1ccccc1C1CC1	149201293	XFDMEXSYLXNBIC-UHFFFAOYSA-N	192.287	2.220	0	30	AEAC	
CC(C)(C)O[C@@H](C(=O)O)C(C)(C)C	200445115	OADAPUJHLBFGOF-ZETCQYMHSA-N	188.267	2.301	0	30	AEAC	
[C-]#[N+]c1c(O)cc(N)cc1Cl	238700842	UNQBJOBSBKCEJW-UHFFFAOYSA-N	168.583	2.179	0	30	AEAC	
CCc1ccc(C)nc1C	5140316	VSLXJOHTVOZTNF-UHFFFAOYSA-N	135.210	2.261	0	30	AEAC	
O=C1CCC=CN1Cc1ccccc1	21998894	ZBGARXCEFUYAKU-UHFFFAOYSA-N	187.242	2.323	0	30	AEAC	
CC1(C)CC[C@@H](CC(=O)O)C1	87772835	LLZLENNQIXPTJM-ZETCQYMHSA-N	156.225	2.287	0	30	AEAC	
C[C@@H]1C(=O)C[C@@H]2C[C@@H]1C2(C)C	100778989	MQPHVIPKLRXGDJ-FXQIFTODSA-N	152.237	2.258	0	30	AEAC	endogenous,in-man
FC(F)(F)CC[C@H]1CCCCN1	107459758	DZVCWLYSYPZGEX-SSDOTTSWSA-N	181.201	2.471	0	30	AEAC	
C[C@H]1C=Cc2cccn2C1	18555477	RTISMAKCFQPJPH-QMMMGPOBSA-N	133.194	2.151	0	30	AEAC	
CN(C)c1ccc2cccnc2c1	21998780	ANCZVOOHEGJTBO-UHFFFAOYSA-N	172.231	2.301	0	30	AEAC	
C[C@H]1CCc2ncsc2C1	32135908	OSAVKXRNTRCRJX-LURJTMIESA-N	153.250	2.268	0	30	AEAC	
O=C1CCC[C@@H]1CC(F)(F)F	76595328	NZMHINBGJFKRDA-RXMQYKEDSA-N	166.142	2.308	0	30	AEAC	
NC[C@@H](c1ccccc1)C(F)(F)F	82719030	YXAOXWPRTAEREJ-QMMMGPOBSA-N	189.180	2.291	0	30	AEAC	in-vitro
[C-]#[N+]c1ccc(C(=O)OCC)cc1	95842895	AUCNDAZBLKMEEM-UHFFFAOYSA-N	175.187	2.414	0	30	AEAC	
O=C1COCc2cccc(Cl)c21	95935700	CPDMHPZMRHVRGB-UHFFFAOYSA-N	182.606	2.053	0	30	AEAC	in-vitro
COC(=O)[C@@H]1CCCc2ccsc21	196542661	HXTVBBDWXGWBRC-MRVPVSSYSA-N	196.271	2.341	0	30	AEAC	
CCC[C@](C)(CC)C(=O)OC	32152881	JVBYMEHKMMCQBG-VIFPVBQESA-N	158.241	2.376	0	30	AEAC	
Cn1c(F)cc2ccccc21	39088371	DPFWUAYMRGTMAM-UHFFFAOYSA-N	149.168	2.317	0	30	AEAC	
CC(C)(C)C(=O)C1CCOCC1	68956609	CLDNXQLDFSYGPH-UHFFFAOYSA-N	170.252	2.028	0	30	AEAC	
OCc1ccc(C(F)F)c(F)c1	212645885	JVSRKDFYSYMJKY-UHFFFAOYSA-N	176.137	2.256	0	30	AEAC	
CCC(CC)NC(=O)c1cncs1	308442493	ZKCFTPCYDWHDNH-UHFFFAOYSA-N	198.291	2.062	0	30	AEAC	
Fc1cccc(F)c1C1CCNCC1	19835056	XFFWJDKGTLXWRK-UHFFFAOYSA-N	197.228	2.432	0	30	AEAC	in-vitro
Cc1csc([C@H](N)C(F)(F)F)n1	71788773	SUPJEZHLZHSOJF-BYPYZUCNSA-N	196.197	2.014	0	30	AEAC	
NCC[C@H]1CCCCC1(F)F	107269816	XSJFAGPYVJQOFX-SSDOTTSWSA-N	163.211	2.161	0	30	AEAC	
CC[S@@](=N)(=O)c1ccc(C)cc1	143774244	JODYLFWNTQXLNT-GFCCVEGCSA-N	183.276	2.421	0	30	AEAC	
C[C@H]1C[C@H](C2CC2)C[C@@H](C)N1	306337438	HOMZUYDPSFWKKU-DIYOJNKTSA-N	153.269	2.173	0	30	AEAC	
CC(C)(C)[C@@H]1CCC1=O	2037724	RBVZGIAAMVLZAZ-ZCFIWIBFSA-N	126.199	2.012	0	30	AEAC	in-vitro
C[C@@H]1CCC[C@H]2CCCCN12	5369540	NVAZQVKYKZTHQP-NXEZZACHSA-N	153.269	2.413	0	30	AEAC	in-vitro
CCc1ccc2c(c1)[C@@H](O)CCO2	33494976	VBYFSLDMGVADKA-JTQLQIEISA-N	178.231	2.065	0	30	AEAC	in-vitro
O=C1CSc2c(Cl)cccc2N1	34124594	VZPYRGUBDDMCJF-UHFFFAOYSA-N	199.662	2.384	0	30	AEAC	
CC(C)[C@@H]1CC[C@H](C)OC(=O)C1	39104410	GAOOEWLYQUUEST-DTWKUNHWSA-N	170.252	2.374	0	30	AEAC	
O=C(O)c1nc(Cl)c(Cl)s1	39208385	GEMRCIPPTRQSQV-UHFFFAOYSA-N	198.030	2.148	0	30	AEAC	
O=C(O)CC1CCC=CCC1	39251083	YSBLXDKXHWPHIX-UHFFFAOYSA-N	154.209	2.208	0	30	AEAC	
N[C@H](Cc1cccnc1)C1CCCC1	53130661	FFGCIBXIFBMSTE-GFCCVEGCSA-N	190.290	2.142	0	30	AEAC	in-vitro
O=C1CCC2(CCCCO2)CC1	147992127	VXIVATBWBJCTFQ-UHFFFAOYSA-N	168.236	2.069	0	30	AEAC	
COC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	267330309	VFUFLBSJNLHZJW-LADJIXMOSA-N	194.274	2.232	0	30	AEAC	
c1ccc([C@H]2C[C@H]3C[C@H]2CN3)cc1	306480065	MUROLIFHOWBXIX-QJPTWQEYSA-N	173.259	2.152	0	30	AEAC	
Cc1coc2cnccc12	25947945	XQCMDWFUTKIKOW-UHFFFAOYSA-N	133.150	2.136	0	30	AEAC	
CC(C)OC[C@H](O)c1cccc(F)c1	86519341	FDTWLPHMGCNIJH-NSHDSACASA-N	198.237	2.284	0	30	AEAC	in-vitro
COc1ccc(C)c2c1CCCN2	212725658	AXIUSYOQXJPFRA-UHFFFAOYSA-N	177.247	2.362	0	30	AEAC	
CC(C)[C@@H]1OCOCC1(C)C	1679885	KBYHWUXTLMRZHL-QMMMGPOBSA-N	158.241	2.042	0	30	AEAC	
CC1(C)CCC[C@H](N)CC1	78724506	OHAGXVKMIWECGJ-QMMMGPOBSA-N	141.258	2.304	0	30	AEAC	
C[C@H]1CCCC[C@]1(C)C(=O)O	84325823	QZTPJIOXWNNJTE-CBAPKCEASA-N	156.225	2.287	0	30	AEAC	
CC1(C)C(=O)C[C@@H]1c1cccnc1	88177449	SAQKSTYREJQRTL-SECBINFHSA-N	175.231	2.164	0	30	AEAC	
CC1(C)[C@H]2C[C@@H]3O[C@]3(C)C[C@H]21	105137058	AGHSZSJVJPSERC-PYHGXSLLSA-N	152.237	2.210	0	30	AEAC	
Cc1nccc2c(N)ccc(F)c12	259660057	HSZRSJMSVMDMPK-UHFFFAOYSA-N	176.194	2.265	0	30	AEAC	
CC1(C(=O)O)CCC2(CC2)CC1	536955155	UWTSQKHIUOGNQH-UHFFFAOYSA-N	168.236	2.432	0	30	AEAC	
N[C@@H](c1ccc(F)cc1)C(F)F	20475283	LJBFIMGPCYAABD-ZETCQYMHSA-N	175.153	2.091	0	30	AEAC	
CNc1ccc(C(=O)OC(C)C)cc1	39083915	BPHDRMPGYWHNSD-UHFFFAOYSA-N	193.246	2.294	0	30	AEAC	
O=C1CC(c2ccc(F)cc2F)C1	83119913	QUKQHIXLSVHVJH-UHFFFAOYSA-N	182.169	2.411	0	30	AEAC	
CC1(C)C(=O)[C@H]2CCCC[C@H]21	87969331	UCKQUWDHMIIOJY-JGVFFNPUSA-N	152.237	2.402	0	30	AEAC	
Clc1ncc(-c2ccccc2)nn1	88189313	POSVMUJKVDQWHT-UHFFFAOYSA-N	191.621	2.192	0	30	AEAC	
CCC=C=CBr	306661995	SPCNNRYTKRIZIV-UHFFFAOYSA-N	147.015	2.460	0	30	AEAC	
O=C(O)[C@H]1[C@H]2CC[C@@]1(c1ccco1)C2	757122879	LYWKPQUHILRBEF-NMLBEHRDSA-N	192.214	2.032	0	30	AEAC	
C/C=C/C=C/C(=O)OC(C)C	15274131	PERLTXCUPZSJTA-YTXTXJHMSA-N	154.209	2.070	0	30	AEAC	
C[C@H](N)c1cc2ccccc2n1C	83272269	XYMCJXGZRAPBPQ-QMMMGPOBSA-N	174.247	2.198	0	30	AEAC	
Nc1cccc2cc3c(cc12)OCO3	6996020	AGPMRJMONHLOAF-UHFFFAOYSA-N	187.198	2.151	0	30	AEAC	
CCCCC[C@@H](O)C1CC1	53784676	WORZTKGENJDWCD-SECBINFHSA-N	142.242	2.338	0	30	AEAC	
O=c1[nH]ccc2cccc(Cl)c12	71482375	AEKQWEOFKPOMSA-UHFFFAOYSA-N	179.606	2.182	0	30	AEAC	
O=C1c2cccc(F)c2OCC12CC2	71489110	BCFREGOJPGVTON-UHFFFAOYSA-N	192.189	2.181	0	30	AEAC	
CC(C)(C)Cc1csc(N)n1	95218257	ZHKYGRZPMJYHIG-UHFFFAOYSA-N	170.281	2.314	0	30	AEAC	in-vitro
O=C(O)c1ccc2c(c1)C=CCC2	98095324	ZIOKEAPOECTGSN-UHFFFAOYSA-N	174.199	2.344	0	30	AEAC	in-vitro
C[C@H](F)c1cccc(N)c1	107265673	FUBGXQYHDAAZOT-LURJTMIESA-N	139.173	2.299	0	30	AEAC	
CCc1c(C)cccc1N	34171095	YZAFBGRSOLGTFS-UHFFFAOYSA-N	135.210	2.140	0	30	AEAC	
CCCCC[C@@H](O)CCC(C)(C)O	37625024	UCIRNJYORXCGHC-SNVBAGLBSA-N	188.311	2.479	0	30	AEAC	
CC(C)C1=CC[C@H](C)[C@H](O)C1	38433810	FENIGYLSLCMSGV-WCBMZHEXSA-N	154.253	2.360	0	30	AEAC	
CC[C@@H]1CCC[C@H](N)CC1	78724728	VUMCNIBSQNVQEI-BDAKNGLRSA-N	141.258	2.304	0	30	AEAC	
Cc1ccc([C@H](F)CN)cc1C	108286804	LJRGIBLPPADDQK-SNVBAGLBSA-N	167.227	2.273	0	30	AEAC	
Cc1ccc2c(C=O)cccc2n1	196179153	DGYSUKODAQVHEI-UHFFFAOYSA-N	171.199	2.356	0	30	AEAC	in-vitro
c1ccc2c3n(cc2c1)C3	39077722	LPKADGBGLKDOTP-UHFFFAOYSA-N	129.162	2.003	0	30	AEAC	
CNc1ccc2nc(C)c(C)nc2c1	39115273	WUXHPPRVIGMQKW-UHFFFAOYSA-N	187.246	2.288	0	30	AEAC	
COC(=O)C1=C[C@@H]2CCC=CCC[C@@H]12	142239085	GGHQOUBFMDLZOR-VHSXEESVSA-N	192.258	2.462	0	30	AEAC	
OCc1cccc(CC(F)(F)F)c1	213447986	PDIUMPZOMNMZIA-UHFFFAOYSA-N	190.164	2.284	0	30	AEAC	
Cc1cc(NN)c(C)cc1Cl	3676528	VFNDPTLEHPKAEH-UHFFFAOYSA-N	170.643	2.242	0	30	AEAC	
CCc1ccc(N)cc1C	34375878	AXEKPEXFDSBEEA-UHFFFAOYSA-N	135.210	2.140	0	30	AEAC	in-vitro
CC(C)(O)[C@H]1CC=CCC1	38643981	FGCVUJGUQUFWLT-QMMMGPOBSA-N	140.226	2.114	0	30	AEAC	
c1ccc([C@H]2CSCCCN2)cc1	85314954	AARKAEMAUXIRMT-LLVKDONJSA-N	193.315	2.454	0	30	AEAC	
CC(C)c1coc(Cl)n1	95642420	BWGOWFAWFJOIPN-UHFFFAOYSA-N	145.589	2.451	0	30	AEAC	
CC(C)Oc1ccc2c(c1)CC[C@H]2N	104509342	GXSQCZRBFGYKAL-GFCCVEGCSA-N	191.274	2.420	0	30	AEAC	
N[C@H]1C[C@H](c2cccc(F)c2)C1	216657216	XSLDMMJERZWYLX-WAAGHKOSSA-N	165.211	2.030	0	30	AEAC	
O[C@@]1(c2ccccc2)C=CCC1	2002359	HWHIPJCQHCODCL-NSHDSACASA-N	160.216	2.224	0	30	AEAC	
C=COC(=O)CC1CCCC1	2006070	JADFTRFJCCGPGH-UHFFFAOYSA-N	154.209	2.253	0	30	AEAC	
O=C1CC[C@@H](CC2CCCCC2)N1	32228268	KLRBTOVJAIAXOI-JTQLQIEISA-N	181.279	2.235	0	30	AEAC	
CC(=O)[C@@H]1CCCc2ccoc21	34582717	WZFLKMOUDKWVLE-VIFPVBQESA-N	164.204	2.289	0	30	AEAC	
CC(=O)c1ccnc(C)c1Cl	95768874	BHKSOEHCOAJXDN-UHFFFAOYSA-N	169.611	2.246	0	30	AEAC	
CC(=O)Oc1c[nH]c2cc(F)ccc12	101752112	DGWVDNRYCBRRTP-UHFFFAOYSA-N	193.177	2.232	0	30	AEAC	
CCCCN(N=O)C(C)C	140625278	XMWTWTJPIUVQRR-UHFFFAOYSA-N	144.218	2.178	0	30	AEAC	
CC(C)CC[C@@H]1OC(=O)C[C@@H]1C	6037364	IENYEYYNDKAHNV-IUCAKERBSA-N	170.252	2.374	0	30	AEAC	
CCC[C@@H]1CCC[C@H]1CN	87939756	RLINEUMGGGQCKP-BDAKNGLRSA-N	141.258	2.162	0	30	AEAC	
CC(C)[C@@]12CCC(=O)[C@@H]1C2	5761276	MDDYCNAAAZKNAJ-CBAPKCEASA-N	138.210	2.012	0	30	AEAC	endogenous,in-man
C[C@H]1C=C[C@@H](C)[C@@H](C=O)C1	38613282	HPEDKIIUXMEXNR-DJLDLDEBSA-N	138.210	2.034	0	30	AEAC	
CNc1ccc(C)c(N(C)C)c1	82164229	HMGDWBGIERFZCQ-UHFFFAOYSA-N	164.252	2.103	0	30	AEAC	in-vitro
CC(C)c1n[nH]c(=O)c2ccccc12	117111605	XKNUUVNBXJWARZ-UHFFFAOYSA-N	188.230	2.047	0	30	AEAC	
COc1ccc(F)c(OC)c1C(C)=O	197079714	ZBCYDZDOOOLFJL-UHFFFAOYSA-N	198.193	2.046	0	30	AEAC	
C[C@]1(c2ccccc2C(=O)O)CCO1	757122578	QSAQQDWLLZXVEV-LLVKDONJSA-N	192.214	2.020	0	30	AEAC	
Cc1ccc2oncc2c1	18617588	AINBEIXHMHVGML-UHFFFAOYSA-N	133.150	2.136	0	30	AEAC	
C[C@@H]1CCCCC(=O)C1	32183925	GSYFDULLCGVSNJ-SSDOTTSWSA-N	126.199	2.156	0	30	AEAC	
C[C@H](c1ccccc1)[C@@H]1CCNC1	70627863	CVYCUUMRCKHGLO-ZYHUDNBSSA-N	175.275	2.400	0	30	AEAC	
CNc1cncc(-c2cccnc2)c1	91352792	OELBRLGBHDMLAT-UHFFFAOYSA-N	185.230	2.185	0	30	AEAC	
Fc1cccc2cnc(Cl)nc12	238554924	IZGPMWFFMSSGQZ-UHFFFAOYSA-N	182.585	2.422	0	30	AEAC	
NCCC/C=C/CC/C=C/CCCN	38615139	OUGLNWBGUSNCLT-GGWOSOGESA-N	196.338	2.357	0	30	AEAC	
O=C(O)CC[C@H]1C[C@H]2CC[C@H]1C2	100176465	IFRPOCRJAZIRNB-CIUDSAMLSA-N	168.236	2.287	0	30	AEAC	
Nc1cccc2c1NCCCC2	212139531	NQHURJAWQAYBMA-UHFFFAOYSA-N	162.236	2.017	0	30	AEAC	
c1coc([C@H]2NCC23CCC3)c1	299805326	JCVSXUVOBGFGEF-SECBINFHSA-N	163.220	2.094	0	30	AEAC	
CCn1ccc2cccnc21	24769376	WRYJRJSQPWZHHU-UHFFFAOYSA-N	146.193	2.056	0	30	AEAC	
CC1(C)CC[C@H](CCN)C1	87773449	LZNATGXATBYPLP-MRVPVSSYSA-N	141.258	2.162	0	30	AEAC	
C[Si](C)(C)[C@@H]1CCCNC1	409443898	WGTSDGQAJGWHOA-MRVPVSSYSA-N	157.333	2.078	0	30	AEAC	
CC[C@@](C)(N)c1ccc(F)cc1	37415645	LYEOJKPRBJCOTD-SNVBAGLBSA-N	167.227	2.410	0	30	AEAC	in-vitro
Cc1c[nH]c(=S)c(C)c1	45786981	BHBRPUREBKACHW-UHFFFAOYSA-N	139.223	2.361	0	30	AEAC	
COc1cccc(Cl)c1[C@H](C)N	104499089	ZAPYWTYXWPYFBH-LURJTMIESA-N	185.654	2.368	0	30	AEAC	
CC(C)(C)OC(=O)/C=C/c1cc[nH]c1	113513521	VHHOANRGJDNEQY-SNAWJCMRSA-N	193.246	2.370	0	30	AEAC	
CCn1cnc2c(Cl)nccc21	144187033	ABTNQKPKNHYQQZ-UHFFFAOYSA-N	181.626	2.105	0	30	AEAC	
CC[C@@H]1C[C@H]2C[C@H]1C[C@H]2OC	256080826	UNUPWPQAAUTOII-XFWSIPNHSA-N	154.253	2.458	0	30	AEAC	
O=C(O)[C@@H]1Cc2cccc(Cl)c21	257825529	HCKGXMWVMAMLOG-ZCFIWIBFSA-N	182.606	2.064	0	30	AEAC	
CC[C@H]1[C@H]2CC[C@@H](C2)CN1C	101256252	GIDUQUXTSWWQMG-GUBZILKMSA-N	153.269	2.127	0	30	AEAC	
CN[C@@H](C)c1ncccc1Cl	229292029	BWPYPVXGCJVRMG-LURJTMIESA-N	170.643	2.015	0	30	AEAC	
C[C@H](N)[C@@H]1CCCC[C@H]1C	238853722	KLYXVEVQBRCEKX-HRDYMLBCSA-N	141.258	2.160	0	30	AEAC	
CC1(C)O[C@H]1OCc1ccccc1	604936614	APKNHOUYLVBIDO-SNVBAGLBSA-N	178.231	2.338	0	30	AEAC	
Cc1cnc(C)c(CC(C)C)n1	12153687	KEJOEQXAEQCAKT-UHFFFAOYSA-N	164.252	2.292	0	30	AEAC	
C[C@H](C(=O)O)c1c[nH]c2ccccc12	14592127	WNVIEMRKZPPPOJ-ZETCQYMHSA-N	189.214	2.356	0	30	AEAC	
CC(C)(C)N1COCN1C(C)(C)C	19170262	OYCOANPMWDMWAN-UHFFFAOYSA-N	186.299	2.048	0	30	AEAC	
C[C@]12C=C[C@H](N)C[C@H]1CCCC2	32134826	IAQJHTQLRTUUKN-VWYCJHECSA-N	165.280	2.470	0	30	AEAC	
CC(=O)CCC1CCC1	34304661	CJQLXYNXAPVUHE-UHFFFAOYSA-N	126.199	2.156	0	30	AEAC	
C[C@H]1C[C@@H](c2ccsc2)CN1	70586653	LOHWQGFZYGZIOQ-IONNQARKSA-N	167.277	2.214	0	30	AEAC	in-vitro
CC(C)c1ccc2[nH]c(N)nc2c1	86016374	TUVWHGCFBVRNQS-UHFFFAOYSA-N	175.235	2.269	0	30	AEAC	
C/C=C(/C(=O)O)c1ccccc1	136509	UBJNPHAYKBNFOC-XNWCZRBMSA-N	162.188	2.175	0	30	AEAC	
Cc1ccn(Cc2ccccc2)n1	38810258	PFUAZMMGWCSYPQ-UHFFFAOYSA-N	172.231	2.240	0	30	AEAC	
COC(=O)CCC[C@H]1CCCC(=O)C1	142815476	DFDHVTJVRXUPRT-SECBINFHSA-N	198.262	2.089	0	30	AEAC	in-vitro
CCC[C@H](C)CN1CCC(=O)CC1	51320580	JJUVZKUOTCMFGJ-JTQLQIEISA-N	183.295	2.088	0	30	AEAC	in-vitro
Oc1ccc(Cl)c(S)c1	238716829	PPPGGUWGGOHTKS-UHFFFAOYSA-N	160.625	2.334	0	30	AEAC	
CC(C)[C@H]1C=C[C@](C)(O)C=C1	263589648	OOMRPCJZHWUWRV-MGCOHNPYSA-N	152.237	2.136	0	30	AEAC	
c1c[nH]c(-c2nccs2)c1	39038188	PRALNEYHYQHWFN-UHFFFAOYSA-N	150.206	2.138	0	30	AEAC	
Cc1cccc(C[C@H]2CCNC2)c1	40442976	HRFBZUIDHNGZSP-GFCCVEGCSA-N	175.275	2.147	0	30	AEAC	
Cc1cc(-c2ccccc2O)on1	75565138	OCKGEFRVSYLJHD-UHFFFAOYSA-N	175.187	2.356	0	30	AEAC	
CC(C)(C)c1c[nH]cc1C(=O)O	77262284	SACKRGRJYNQXJF-UHFFFAOYSA-N	167.208	2.010	0	30	AEAC	
CCCOCc1cc(F)ccc1CN	82865021	XVOAWAKIDJVJQA-UHFFFAOYSA-N	197.253	2.211	0	30	AEAC	
CCO[C@@H]1O[C@@H](C)C[C@H]1C(C)C	39104580	FSQVZRUCDHIMTC-LPEHRKFASA-N	172.268	2.430	0	30	AEAC	
CC(C)(N)C1(c2ccccc2)CC1	84282786	RONWWQKYWOGAQO-UHFFFAOYSA-N	175.275	2.456	0	30	AEAC	
CC(C)(C)c1[nH]c2ccccc2[n+]1[O-]	100062622	CTVTZQPXGXJZNX-UHFFFAOYSA-N	190.246	2.099	0	30	AEAC	
CCCC1=N[C@@H](C)CN=C1C	33951739	LHJIVHNJPDHETF-ZETCQYMHSA-N	152.241	2.091	0	30	AEAC	
C[C@H]1CCC[C@H]([C@H](C)N)C1	82815834	DJOVWJMYDZPCSB-CIUDSAMLSA-N	141.258	2.160	0	30	AEAC	
COc1cc2c3c(cccc3c1)CNC2	90529340	ZNCMCJHWGGXSLJ-UHFFFAOYSA-N	199.253	2.452	0	30	AEAC	
Cc1cc(Cl)c2c(C)noc2n1	669371628	KYKYBCLIEJDNHC-UHFFFAOYSA-N	182.610	2.493	0	30	AEAC	
COC(=O)C1[C@@H]2CCC=CCC[C@@H]12	5124526	FAFSGOKBSYIHAD-RKDXNWHRSA-N	180.247	2.152	0	30	AEAC	
CCCCOC(=O)CCCC(C)=O	5821369	HCXCVKYQWKDKOS-UHFFFAOYSA-N	186.251	2.089	0	30	AEAC	
Cc1cc(OC(F)F)c(C)cc1N	62997673	MKYFTYYHWSCXLG-UHFFFAOYSA-N	187.189	2.487	0	30	AEAC	in-vitro
CCc1cccc2nc(N)sc12	238308307	PUOCKYDMQIUPHI-UHFFFAOYSA-N	178.260	2.441	0	30	AEAC	
CC(C)=CC[C@@H](C)[C@@H](C)O	6036183	AWYGYJMZAKVOQO-RKDXNWHRSA-N	142.242	2.360	0	30	AEAC	
CC(=O)c1cccc(S)c1	6857262	XWCOVMFKJYATHS-UHFFFAOYSA-N	152.218	2.178	0	30	AEAC	in-vitro
C=C(C)CCOC(=O)/C(C)=C\C	38635491	LMPCYQLIAVCCCL-UITAMQMPSA-N	168.236	2.462	0	30	AEAC	
N[C@@H]1CCc2sc(Cl)cc21	88116780	NFNYFBDVONTICE-RXMQYKEDSA-N	173.668	2.348	0	30	AEAC	in-vitro
OC[C@@H]1C[C@@H]1[C@H]1C[C@H]1c1ccccc1	307452182	SNNZUVSAKBFUAR-ZDEQEGDKSA-N	188.270	2.419	0	30	AEAC	
Cc1cc(N)c(N)c(C(C)(C)C)c1	34191148	YEFKSWLDSHCCIC-UHFFFAOYSA-N	178.279	2.457	0	30	AEAC	
Cc1ccc(C2=[N+](C)CCS2)cc1	95870477	PPLJLJUDENGRDW-UHFFFAOYSA-N	192.307	2.131	0	30	AEAC	
O=C(CC1CC1)CC1CC1	34745366	UEIYJHPPHUWGNU-UHFFFAOYSA-N	138.210	2.156	0	30	AEAC	
CCc1n[nH]c2cc(Cl)ncc12	89220122	RQGOUNXLZONYSC-UHFFFAOYSA-N	181.626	2.174	0	30	AEAC	
C[C@H]1[C@H](C)CCC[C@H]1CN	238853547	JYOFDIXJDYSDII-VGMNWLOBSA-N	141.258	2.017	0	30	AEAC	in-vitro
O=C1CCCC[C@@H]1C(F)F	238855033	QFEBOXFGWGAGIU-YFKPBYRVSA-N	148.152	2.011	0	30	AEAC	
Cc1ccc2ccc(N)cc2n1	5931188	PRLKZXXDECGQOK-UHFFFAOYSA-N	158.204	2.125	0	30	AEAC	
Cc1ccc(/C=C/CO)c(C)c1	13525889	FJCHNTCMJBJULO-ONEGZZNKSA-N	162.232	2.309	0	30	AEAC	
O=C(O)c1cc2c(Cl)cncc2o1	82384776	PXYSBEJEBCDSTN-UHFFFAOYSA-N	197.577	2.179	0	30	AEAC	
COc1cc(Cl)ccc1[C@@H](C)N	82878752	MHRDUPOGMYSSOE-ZCFIWIBFSA-N	185.654	2.368	0	30	AEAC	in-vitro
C[C@@]1(CO)CCCc2ccccc21	84670818	BVOXKRPQUJYDDZ-LBPRGKRZSA-N	176.259	2.273	0	30	AEAC	
FC(F)CC1(c2ccccc2)CNC1	306665525	YJMQJFGJSSOUTJ-UHFFFAOYSA-N	197.228	2.183	0	30	AEAC	
CCCCCO[C@@H]1CCCC[C@@H]1O	1695456	BSHPGCHSGNTBBX-WDEREUQCSA-N	186.295	2.497	0	30	AEAC	
CC[C@H](C(=O)O)[C@H](C)CC	2578878	MVNDLBVMQJUQOA-RQJHMYQMSA-N	144.214	2.143	0	30	AEAC	
O[C@@H]1c2ccccc2C=C[C@H]1F	39089083	GHCBXYISGZCYPU-NXEZZACHSA-N	164.179	2.085	0	30	AEAC	
CN[C@@H](C)Cc1ccc(F)cc1F	50886097	CHIXUELEUNIOLJ-ZETCQYMHSA-N	185.217	2.115	0	30	AEAC	
CCCc1nc(C)c(C)o1	5844826	SDRFPOFMNGISHT-UHFFFAOYSA-N	139.198	2.244	0	30	AEAC	endogenous,in-man
Cc1cc(C)c(C)cn1	31484307	MNDSSKADVGDFDF-UHFFFAOYSA-N	121.183	2.007	0	30	AEAC	
Cc1cc2nc(C)c(C)nc2cc1N	39115263	ZUFXYUWDSJPBEF-UHFFFAOYSA-N	187.246	2.137	0	30	AEAC	
CCN(C(C)=O)c1ccc(F)cc1	39126243	BOLCCBVSSKOAKJ-UHFFFAOYSA-N	181.210	2.199	0	30	AEAC	
COC1(CN)CCCCCCC1	82633800	BOXHPWUTUFLAIK-UHFFFAOYSA-N	171.284	2.075	0	30	AEAC	
CC(C)C[C@@H]1CCC1=O	137215929	NZUYHRGTBXISEJ-ZETCQYMHSA-N	126.199	2.012	0	30	AEAC	
C[C@H]1Cc2ccccc2[C@@H](C)N1	28248119	OASVVFGGGPJVPM-DTWKUNHWSA-N	161.248	2.282	0	30	AEAC	
Cc1nc(C(C)C)ccc1CO	82480667	RIPNXKAIQGKTIK-UHFFFAOYSA-N	165.236	2.006	0	30	AEAC	in-vitro
CC(=O)c1ncc(C)cc1Cl	95763782	JLTUFXVNVBEVEU-UHFFFAOYSA-N	169.611	2.246	0	30	AEAC	
CC(C)(CO)c1ccc(Cl)nc1	146085589	DVNUXKZFBPFRJU-UHFFFAOYSA-N	185.654	2.005	0	30	AEAC	
C[C@H](F)O[C@](F)(P)C(F)(F)F	223520112	VVYPPSUTNXOYLE-FONMRSAGSA-N	196.055	2.379	0	30	AEAC	
Cc1cc(C)c(NC(N)=O)cc1C	70320	FHHAREUTFAQJPL-UHFFFAOYSA-N	178.235	2.102	0	30	AEAC	
Clc1cc(Cl)c2c(n1)NCC2	88190025	RCSKSCCAAVNBAP-UHFFFAOYSA-N	189.045	2.356	0	30	AEAC	in-vitro
Cc1c(CO)noc1-c1ccccc1	66113144	STELOKFSEIFZCQ-UHFFFAOYSA-N	189.214	2.142	0	30	AEAC	
c1cnc2cc3nc[nH]c3cc2c1	73222482	RSOUVUBPPHFRAA-UHFFFAOYSA-N	169.187	2.111	0	30	AEAC	
CCCCCC[C@H]1C=CC(=O)O1	5820584	DKHZWQLGZWVFFH-VIFPVBQESA-N	168.236	2.438	0	30	AEAC	
CC(=S)Oc1ccccc1	15204650	CARWLUDBSNWZKZ-UHFFFAOYSA-N	152.218	2.413	0	30	AEAC	
Oc1cncc2sccc12	39123461	CMAVWFDMNHLUPX-UHFFFAOYSA-N	151.190	2.002	0	30	AEAC	in-vitro
Fc1ccc([C@H]2CCCNC2)cc1F	44135470	XFGMGVZQXXIXGX-VIFPVBQESA-N	197.228	2.432	0	30	AEAC	
O[C@H]1CCCc2c(F)cc(F)cc21	54743021	CKGYXCMBPBDKJQ-JTQLQIEISA-N	184.185	2.335	0	30	AEAC	
CC(C)c1cccc(CN)c1	77912519	UMGGFLATENTNHY-UHFFFAOYSA-N	149.237	2.269	0	30	AEAC	
C[C@@H](O)c1cc(F)c(F)cc1F	91363848	RIRHPWCWRLZXAM-SCSAIBSYSA-N	176.137	2.157	0	30	AEAC	
C[C@H](CCO)c1ccsc1	205429903	YYKIVGOLWIEGQX-SSDOTTSWSA-N	156.250	2.234	0	30	AEAC	
COc1cc(Cl)cc(OC)c1F	307341839	VJVXSVIZARJMGU-UHFFFAOYSA-N	190.601	2.496	0	30	AEAC	
CC(C)[C@@H]1CC[C@H](C)CC(=O)O1	1850044	GGAXPLCKKANQED-IUCAKERBSA-N	170.252	2.374	0	30	AEAC	endogenous,in-man
Cc1ccn(-c2ccc(F)cc2)n1	71613711	SIWQJXVMSFEFCO-UHFFFAOYSA-N	176.194	2.320	0	30	AEAC	
C[C@H]1CCCC[C@@]1(C)C(=O)O	84325819	QZTPJIOXWNNJTE-IONNQARKSA-N	156.225	2.287	0	30	AEAC	
CCC(=O)C1CCC(OC)CC1	98095498	QMBKQWJGBJUBKS-UHFFFAOYSA-N	170.252	2.171	0	30	AEAC	in-vitro
CCOC(=O)C(C)(C)C(C)(F)F	147572454	XDDCZSZXSOBENS-UHFFFAOYSA-N	180.194	2.231	0	30	AEAC	
CC(C)[C@H](C)C(C)(C)O	2032957	FTPXXARYDFWPGE-ZETCQYMHSA-N	130.231	2.049	0	30	AEAC	
CC(C)(C)O[C@@H]1CCCC[C@H]1N	20510693	VCNZTIZYJATTQE-RKDXNWHRSA-N	171.284	2.071	0	30	AEAC	
NCC1(C(F)(F)F)CC2(CCC2)C1	958537904	BWYGGGSSRYJVFM-UHFFFAOYSA-N	193.212	2.458	0	30	AEAC	
CNc1c(F)ccc(F)c1F	39088878	MHQPTLLMFOVBHO-UHFFFAOYSA-N	161.126	2.146	0	30	AEAC	
COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	267330307	VFUFLBSJNLHZJW-FBDQPXRJSA-N	194.274	2.232	0	30	AEAC	
Nc1nc(C2CC(F)(F)C2)cs1	307090047	VWEUCIAABOOYMG-UHFFFAOYSA-N	190.218	2.238	0	30	AEAC	
CCCCOCC(C)C	5514088	VDHBXQMYKGNZRP-UHFFFAOYSA-N	130.231	2.459	0	30	AEAC	
CCOC(=O)C1CCC(C)CC1	39253864	WLXMFQBQKBJYCA-UHFFFAOYSA-N	170.252	2.376	0	30	AEAC	
CC(C)(F)c1nccc(Cl)n1	238136426	DORXSFOOZQQHCT-UHFFFAOYSA-N	174.606	2.335	0	30	AEAC	
COC1=N[C@H]2C=CC=C[C@H]1C=C2C	137847021	KXBWEALUBHBIGI-UWVGGRQHSA-N	175.231	2.102	0	30	AEAC	
Nc1cccc(OC(F)(F)CF)c1	148987852	IETKQLZPIVQCLU-UHFFFAOYSA-N	191.152	2.210	0	30	AEAC	
C[C@@H](CN(C)C)c1ccccc1	2020138	JFNWQFWYAAPODB-JTQLQIEISA-N	163.264	2.352	0	30	AEAC	
CC[C@@H](C)C[C@@H](C)CO	15119985	GDRBQWCGBCJTLB-HTQZYQBOSA-N	130.231	2.051	0	30	AEAC	endogenous,in-man
OCCCC1=CC=CC=CC=C1	33844330	GGPXPRYQERYIRA-UHFFFAOYSA-N	162.232	2.368	0	30	AEAC	
CCCC[C@H](O)[C@H]1CCCC[C@@H]1O	38636370	SHHNDYQHPWSWAE-VWYCJHECSA-N	186.295	2.089	0	30	AEAC	
CCCNc1cc(Cl)nc(C)n1	52835819	MIWPXVCZYYXQAE-UHFFFAOYSA-N	185.658	2.260	0	30	AEAC	
CCCNc1cc(SC)ncn1	87851018	JJUXTOUUESRZPG-UHFFFAOYSA-N	183.280	2.020	0	30	AEAC	
O=C(O)[C@@](F)(Cl)c1ccccc1	97054242	IBEUVZKIKMCNIT-MRVPVSSYSA-N	188.585	2.132	0	30	AEAC	in-vitro
CC(C)C1=C[C@H]2CCC(=O)[C@@H]12	100264560	DBPQQBNBFAKHEE-GMSGAONNSA-N	150.221	2.178	0	30	AEAC	
Cc1cc(N)n([C@H]2C[C@H]3CC[C@H]2C3)n1	101800815	CDEHGOAUPAWEND-GUBZILKMSA-N	191.278	2.135	0	30	AEAC	in-vitro
NCCCCC[C@H]1CCCCCN1	5189839	MPSFGRAGPXQWOM-NSHDSACASA-N	184.327	2.038	0	30	AEAC	
Cn1c(Cl)nc2ccc(F)cc21	45238483	MUCNEUNXMXSEPG-UHFFFAOYSA-N	184.601	2.366	0	30	AEAC	in-vitro
CC/C=C/[C@@H]1[C@H](C(=O)OC)C1(C)C	59441013	BCWAUVRPZWCDFQ-VRIGTBSNSA-N	182.263	2.398	0	30	AEAC	
CCC(CC)C(F)(F)C(=O)O	198802261	OVKXQURIOMPYBT-UHFFFAOYSA-N	166.167	2.143	0	30	AEAC	
CC(C)c1cccc(O)c1C=O	39103918	PUHBMFQIBBOZJF-UHFFFAOYSA-N	164.204	2.328	0	30	AEAC	
CCOC(=O)[C@H]1C[C@@H]1C(C)(C)C	39427366	UEAHPEKJCDBVDS-YUMQZZPRSA-N	170.252	2.232	0	30	AEAC	
N[C@H]1CCCCC12CCC2	107396492	QSVJDJBEPMCYAZ-QMMMGPOBSA-N	139.242	2.058	0	30	AEAC	
FC1(F)[C@H]2C=C[C@H]1CC2	198650943	RNPVPBOXRIEGIH-WDSKDSINSA-N	130.137	2.218	0	30	AEAC	
C/C=C/CCCCC(=O)O	33820278	OTJVLQGVNKNLCB-NSCUHMNNSA-N	142.198	2.208	0	30	AEAC	
CCc1cc(N)nc2ccccc12	33966112	KWKVDCPULBZFDS-UHFFFAOYSA-N	172.231	2.379	0	30	AEAC	
CC(C)(C)Sc1cc(CN)ccn1	35719971	BJIGFWPLNXTUQG-UHFFFAOYSA-N	196.319	2.431	0	30	AEAC	in-vitro
CC(C)C1=Nc2ccnn2CC1	39103863	DZJPLVRPJGRBKK-UHFFFAOYSA-N	163.224	2.015	0	30	AEAC	
O=C(O)[C@H]1Cc2ccc(Cl)cc2C1	84325374	PPQVCWVVVXSHAE-QMMMGPOBSA-N	196.633	2.139	0	30	AEAC	
NCc1cccc(SC(F)F)c1	85536756	NFRINLBHYLFHFL-UHFFFAOYSA-N	189.230	2.460	0	30	AEAC	in-vitro
CC(C)(C)Oc1cnc(Cl)cn1	95755879	YPMVSPBMJNCRSA-UHFFFAOYSA-N	186.642	2.307	0	30	AEAC	
N[C@@H]1C[C@@H]2c3ccccc3CC[C@@H]21	227347420	UANQESWAKZVQQR-QJPTWQEYSA-N	173.259	2.064	0	30	AEAC	
C1CCCC(C2CNC2)CC1	307020485	SXCKXIIYPUMWKU-UHFFFAOYSA-N	153.269	2.176	0	30	AEAC	
CCNC(=O)[C@@H](CC)[C@H](C)CC	33637818	GXTTUHOVBQMJLW-BDAKNGLRSA-N	171.284	2.195	0	30	AEAC	
CCSc1onc(C)c1C	39112996	CGWHRASAIMRDLF-UHFFFAOYSA-N	157.238	2.403	0	30	AEAC	
CC[C@@H](C)OC(=O)C=C(C)C	39953850	XIUGHTPAQPTLFH-MRVPVSSYSA-N	156.225	2.294	0	30	AEAC	
CC[C@]1(C(C)C)C[C@@H]1C(=O)O	52126502	MUYNQIMRFSKCFT-VXNVDRBHSA-N	156.225	2.143	0	30	AEAC	
O[C@H]1CCNc2ccc(Cl)cc21	71480006	CTGXTNYVBXBBFN-VIFPVBQESA-N	183.638	2.189	0	30	AEAC	
CC[C@H](C)C1=COCC1	138470319	UQEZSQDDLZCNRH-ZETCQYMHSA-N	126.199	2.337	0	30	AEAC	
CC[C@@H](C)[S@@](=O)c1ccccc1O	32187773	KLUNSPLUTMVXKI-OQPBUACISA-N	198.287	2.298	0	30	AEAC	
N[C@H](c1ccsc1)C(F)(F)F	45206695	MOYLBHXBCYMVJQ-RXMQYKEDSA-N	181.182	2.310	0	30	AEAC	
CC1(C)CC(=O)c2cc(O)ccc21	104528189	QFXMNGLZHJLQRO-UHFFFAOYSA-N	176.215	2.256	0	30	AEAC	
NCCCCCCC1CC1	113185841	DZEJRHSZNSUZSU-UHFFFAOYSA-N	141.258	2.306	0	30	AEAC	
CC(C)(C)OC(=O)c1cncc(F)c1	135110418	RUTBOHOCUCIAJM-UHFFFAOYSA-N	197.209	2.176	0	30	AEAC	
CC(C)C1=C[C@H](O)[C@@H](C)CC1	5751857	WEJSIMPWEOUMJB-WPRPVWTQSA-N	154.253	2.360	0	30	AEAC	
CCOC[C@H](OC)c1ccco1	32135502	QAPKSMIEGHZSPY-VIFPVBQESA-N	170.208	2.004	0	30	AEAC	in-vitro
CC(C)C1=C[C@@H]2CCC(=O)[C@H]12	39103016	DBPQQBNBFAKHEE-XVKPBYJWSA-N	150.221	2.178	0	30	AEAC	
C[C@@H]1[C@@H]2CC[C@@]1(C)C(=S)NC2=S	39112752	XAAZHSUGIQNGKZ-QIOHGKGESA-N	199.344	2.297	0	30	AEAC	
CO[C@@H]1C[C@@H]2C[C@H]1[C@H]1C=CC[C@H]21	104372075	QGIIMMFKVVKYGH-HPENLJRUSA-N	164.248	2.234	0	30	AEAC	
CCOCOC1CCCCC1	32210452	YFNOBFTWZJIECI-UHFFFAOYSA-N	158.241	2.330	0	30	AEAC	
O=C(O)C[C@@]12CCCC[C@@H]1C2(F)F	390822067	ZPDWLFIKKTUVNJ-XPUUQOCRSA-N	190.189	2.287	0	30	AEAC	
CC(=O)n1c(C=O)cc2ccccc21	34924760	RIEAZSRPICTWBK-UHFFFAOYSA-N	187.198	2.114	0	30	AEAC	
C[C@]1(c2cccc(F)c2)CCNC1	51955288	PPYDNZUIGTWREI-NSHDSACASA-N	179.238	2.077	0	30	AEAC	
CC[C@H]1CCC[C@H](N)CC1	78724729	VUMCNIBSQNVQEI-IUCAKERBSA-N	141.258	2.304	0	30	AEAC	
CN[C@H]1CCC[C@H](C(F)(F)F)C1	82862732	AFGLZEFLNIDAPY-BQBZGAKWSA-N	181.201	2.327	0	30	AEAC	
Cc1nc(Cl)c2c(n1)CSC2	5783425	RYAXUNIIQRQNMK-UHFFFAOYSA-N	186.667	2.185	0	30	AEAC	
NC(=S)c1cc2ccccc2o1	36893205	BVCJCOHTRYHTIG-UHFFFAOYSA-N	177.228	2.067	0	30	AEAC	in-vitro
Cc1c(F)ccnc1Br	95761945	IBSUQVFQNODVFH-UHFFFAOYSA-N	190.015	2.292	0	30	AEAC	
CC(=O)c1nccc(C)c1Cl	95768864	RNWGPVYURINLDT-UHFFFAOYSA-N	169.611	2.246	0	30	AEAC	
CC[C@H]1CC[C@@H](C)CC1=O	149348686	RVJFCLIBKNVRSI-SFYZADRCSA-N	140.226	2.402	0	30	AEAC	in-vitro
CC(=O)c1ccncc1C(F)(F)F	231396872	PUVNZLXMNYEVQV-UHFFFAOYSA-N	189.136	2.303	0	30	AEAC	
C=C(c1ccccc1C)P(=O)(O)O	33609544	HWYPDXFWZOOHKL-UHFFFAOYSA-N	198.158	2.143	0	30	AEAC	
CCc1cc(N)ccc1C(C)=O	39071424	FUNPFLIRIMRPGE-UHFFFAOYSA-N	163.220	2.034	0	30	AEAC	
c1nc2cc3[nH]ncc3cc2s1	45237680	MMEBWFPLMQUXHZ-UHFFFAOYSA-N	175.216	2.173	0	30	AEAC	
CC(C)Oc1cc(N)ccc1F	75881744	QEWMDMFJXMGNBB-UHFFFAOYSA-N	169.199	2.195	0	30	AEAC	
CCOc1cc(Cl)nnc1Cl	95931340	HCEQFMVBPLEFDL-UHFFFAOYSA-N	193.033	2.182	0	30	AEAC	in-vitro
CC(=O)[C@@H]1C[C@H]2C=CC=C[C@H]1C2	100043108	YVVLJAXIGUBRTL-DCAQKATOSA-N	162.232	2.344	0	30	AEAC	
FC(F)COc1ccnc(Cl)c1	130618689	FFLXRGAIMADCGL-UHFFFAOYSA-N	193.580	2.379	0	30	AEAC	
OCc1cccc(F)c1C(F)F	212645967	VYYJNULXKBNJCT-UHFFFAOYSA-N	176.137	2.256	0	30	AEAC	
C[C@@]1(CO)CCCCC1(F)F	257933935	BALRBEOKAXBKSP-ZETCQYMHSA-N	164.195	2.194	0	30	AEAC	
FC1(F)Oc2ccc(Cl)nc2O1	675050814	NQGVDNWGQUWGNF-UHFFFAOYSA-N	193.536	2.057	0	30	AEAC	
CC(C)[C@@H]1C=C[C@](C)(O)CC1	6020304	IZXYHAXVIZHGJV-ZJUUUORDSA-N	154.253	2.360	0	30	AEAC	biogenic,in-vitro
Cc1cc2cccc(N)c2[nH]1	38888048	XQWCBTYHXJMGAU-UHFFFAOYSA-N	146.193	2.059	0	30	AEAC	
COc1cnc2[nH]cc(Cl)c2c1	44712756	MAGONTNNEFIQIE-UHFFFAOYSA-N	182.610	2.225	0	30	AEAC	
C[C@@H]1CCC[C@H](CN)CC1	83427420	IHSVXVGXOSYWRY-BDAKNGLRSA-N	141.258	2.162	0	30	AEAC	
OCCC[C@@H]1C[C@H]2CC[C@H]1C2	101640376	DCYDDAKRCSSKAN-BBBLOLIVSA-N	154.253	2.195	0	30	AEAC	in-vitro
CCCC(=O)c1cnc(C)c(C)n1	32134615	ZLOYCWIITLISMW-UHFFFAOYSA-N	178.235	2.076	0	30	AEAC	
C[C@H](O)c1occc1Br	60073429	HFZDUEVKCBZGMZ-BYPYZUCNSA-N	191.024	2.095	0	30	AEAC	
Nc1ccc(C2CCC(=O)CC2)cc1	148343680	VKGJREVQGXLTIY-UHFFFAOYSA-N	189.258	2.496	0	30	AEAC	
CCCCCC[C@@H](CF)NC(C)=O	39128533	CZQJRTYZAPPVTD-JTQLQIEISA-N	189.274	2.431	0	30	AEAC	
C[C@H](N)CCCC(F)(F)F	44411693	CVPCWYGEOMFJGE-YFKPBYRVSA-N	155.163	2.066	0	30	AEAC	in-vitro
O=C1CCC[C@@H](C2CCOCC2)C1	70737903	RQCLESJBYSYREY-SNVBAGLBSA-N	182.263	2.172	0	30	AEAC	
Cn1cc(Nc2ccccc2)cn1	82714636	ONCHNWFVKRUSRQ-UHFFFAOYSA-N	173.219	2.164	0	30	AEAC	
CCc1c(N)cnn1-c1ccccc1	85634240	XCEDMRSFBJDDIG-UHFFFAOYSA-N	187.246	2.017	0	30	AEAC	in-vitro
COC(C)(C)c1ccc(C(=O)O)cc1	88189991	RVMRYQGFJASPGA-UHFFFAOYSA-N	194.230	2.266	0	30	AEAC	in-vitro
C/C=C(\CC)C1(C)OCCO1	223520261	MBRRHMCJSORZKX-XBXARRHUSA-N	156.225	2.106	0	30	AEAC	
CCC[C@@H](C)C(=O)N1CC=CCC1	32221711	BIBAJQQJVJRDND-SNVBAGLBSA-N	181.279	2.211	0	30	AEAC	
O[C@@H]1CCCC12SCCCS2	32224070	LWKYSKQPOIDPSL-SSDOTTSWSA-N	190.333	2.098	0	30	AEAC	
CN[C@@H]1c2cccc3cccc(c23)[C@H]1O	34027553	WVOMXVUXVVWHQB-CHWSQXEVSA-N	199.253	2.147	0	30	AEAC	
CC1(C)CCC[C@@]2(CCN2)C1	84179069	YWNOJUQQIZJYLR-SNVBAGLBSA-N	153.269	2.319	0	30	AEAC	
Cc1nccc(-c2ccccc2)n1	2559921	DNXHGGGLGZKHIG-UHFFFAOYSA-N	170.215	2.452	0	30	AEAC	
Cc1cc2cccc(O)c2o1	34514372	PJXOQDDYIQZWMD-UHFFFAOYSA-N	148.161	2.447	0	30	AEAC	
C=C[P@@](C)(=O)c1ccccc1	21998560	XOEXUKCWWKJXHP-LLVKDONJSA-N	166.160	2.448	0	30	AEAC	
C=C/C=C/c1ccccc1N	39271539	HESQEUJEXRPQNL-ZZXKWVIFSA-N	145.205	2.468	0	30	AEAC	
CN1CCNc2ccc(Cl)cc21	82394706	LKLTVMLJYSEUSU-UHFFFAOYSA-N	182.654	2.202	0	30	AEAC	
CC(C)CNC(=O)Oc1ccccc1	161006	CNXARQANCNIFGN-UHFFFAOYSA-N	193.246	2.431	0	30	AEAC	
COc1cccc(C2=CCNCC2)c1	19811371	ALCDWWMOJJWJGW-UHFFFAOYSA-N	189.258	2.072	0	30	AEAC	in-vitro
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	257157200	PLPOOSRONAYTQI-GRDBIXFFSA-N	180.247	2.143	0	30	AEAC	
CC/C=C/CCC(C)=O	5447632	NBFKNCBRFJKDDR-SNAWJCMRSA-N	126.199	2.322	0	30	AEAC	
CC1(C)CC(=O)Cc2ccccc21	39283339	CWXUCOIJSLPOCZ-UHFFFAOYSA-N	174.243	2.480	0	30	AEAC	
N[C@H]1CCO[C@H](c2cccc(F)c2)C1	69851229	AAHGDBJMEUQOGZ-QWRGUYRKSA-N	195.237	2.005	0	30	AEAC	
FCCNCc1c(F)cccc1F	393555450	QCEMIGBXOUPLPK-UHFFFAOYSA-N	189.180	2.024	0	30	AEAC	
Cc1cc(F)c(C(=O)O)cc1S	125377634	YLDHOXUTYJGBMU-UHFFFAOYSA-N	186.207	2.121	0	30	AEAC	
C[C@@H]1CN[C@@H](C(F)(F)F)C[C@H]1C	715088674	FTKXYFSURKTMKA-FSDSQADBSA-N	181.201	2.183	0	30	AEAC	
CC(C)(C)NC(C)(C)C	2015780	CATWEXRJGNBIJD-UHFFFAOYSA-N	129.247	2.173	0	30	AEAC	
c1ccc2sc([C@@H]3CO3)nc2c1	22171508	FKYYUYYYBBNMCJ-ZETCQYMHSA-N	177.228	2.368	0	30	AEAC	
c1cc(C2CCCCC2)n[nH]1	31776864	RISQWZNRZAZRPJ-UHFFFAOYSA-N	150.225	2.457	0	30	AEAC	in-vitro
CCCCN(C)C(C)C	32230939	KKBDINYFLTTZAQ-UHFFFAOYSA-N	129.247	2.127	0	30	AEAC	
C/C(=C\C(C)C)[C@@H]1CCC(=O)O1	44709990	FXCKJKMSFIQXFM-ORZBULNSSA-N	168.236	2.294	0	30	AEAC	
C[C@H]1[C@@H](C)Nc2cccc3ncn1c23	95924540	GUABDQAYYTUTIN-SFYZADRCSA-N	187.246	2.411	0	30	AEAC	
CSC1=Nc2ccccc2C1=O	14593618	OFSIROMTLBHYCO-UHFFFAOYSA-N	177.228	2.276	0	30	AEAC	
CC(C)c1ccc(NC=O)cc1	39103913	MFMQNZSBUQKCJN-UHFFFAOYSA-N	163.220	2.378	0	30	AEAC	
Cc1cc2c(s1)CC[C@H]2N	107398462	FZBPUCRQPMIDJC-SSDOTTSWSA-N	153.250	2.003	0	30	AEAC	in-vitro
O=C(O)CCCC12CC(C1)C2	2265385106	BZNSDNCGZQLKQM-UHFFFAOYSA-N	154.209	2.041	0	30	AEAC	
CCc1ccc2c(c1)NCCO2	20269529	SQIOKIUOUDQCCQ-UHFFFAOYSA-N	163.220	2.053	0	30	AEAC	
OC/C=C/C=C/c1ccccc1	22004057	VEWUTMSLGMROMK-VDESZNBCSA-N	160.216	2.248	0	30	AEAC	
C[C@@H]1CC=C[C@]12CCCC2=O	39111473	YSFCVZXVVAKZMN-SCZZXKLOSA-N	150.221	2.322	0	30	AEAC	
C[C@@H](CCN)Cc1ccccc1	41167786	HQEUCQYUWFXVIC-JTQLQIEISA-N	163.264	2.214	0	30	AEAC	
CC1(C)[C@@H]2C3CCC(CO)(CC3)[C@H]21	100243188	FBIPUCLJOLSPKR-WDHPUFTPSA-N	180.291	2.441	0	30	AEAC	
C[C@@H](N)COc1cccc(Cl)c1	76631193	VIUWISNMRGZYIZ-SSDOTTSWSA-N	185.654	2.066	0	30	AEAC	
Cc1cc(C)c2occc(=O)c2c1	84767012	DPNLPTNRNXQAFR-UHFFFAOYSA-N	174.199	2.410	0	30	AEAC	
OC[C@H]1CCCC[C@@H]1C(F)(F)F	108294363	UBVIOLAYXMDHEN-RQJHMYQMSA-N	182.185	2.347	0	30	AEAC	
CC(C)(O)c1cc(Cl)ccc1N	238193421	QRYRATKXCRCOCA-UHFFFAOYSA-N	185.654	2.150	0	30	AEAC	
N[C@@H]1CC[C@@H](c2ccccc2F)C1	58519351	CQMMRSCAQIXNTN-RKDXNWHRSA-N	179.238	2.421	0	30	AEAC	in-vitro
CC[C@H]1CCC[C@@H](N)CC1	78724733	VUMCNIBSQNVQEI-DTWKUNHWSA-N	141.258	2.304	0	30	AEAC	
O[C@H](CCC1CC1)C(F)(F)F	83936551	QENFPLNBMFIKRB-ZCFIWIBFSA-N	168.158	2.100	0	30	AEAC	
CSc1ccc2c(c1)CNC2	95835518	MFZZSWVHFOAKKU-UHFFFAOYSA-N	165.261	2.012	0	30	AEAC	
CCP(=O)(CC)c1cccc(N)c1	4296017	CTRVJASKVTVHKB-UHFFFAOYSA-N	197.218	2.297	0	30	AEAC	
CCC[C@@H]1CCCC[C@H]1N	22130020	DWVNXHKKIRXAOL-RKDXNWHRSA-N	141.258	2.304	0	30	AEAC	in-vitro
CCn1ccc(=S)c(O)c1C	66100472	XTMONGQRZFRDAJ-UHFFFAOYSA-N	169.249	2.252	0	30	AEAC	
C[C@@H]1C(=O)C[C@@H]2C(=C1O)C2(C)C	223656183	USBSXTMWDLDVOF-PHDIDXHHSA-N	166.220	2.063	0	30	AEAC	
Cc1cc(Cl)c(Cl)nc1N	307131277	ZPBVMPMIRLOKTB-UHFFFAOYSA-N	177.034	2.279	0	30	AEAC	
CCc1c(C)[nH]c(C(C)=O)c1C	2039522	SUAXMKRXTCGJJD-UHFFFAOYSA-N	165.236	2.397	0	30	AEAC	
C[C@@H]1CCc2ncsc2C1	32135907	OSAVKXRNTRCRJX-ZCFIWIBFSA-N	153.250	2.268	0	30	AEAC	
O=C1CCC[C@@H]2CC=CC[C@@H]12	32225186	LFDGSLNQYSSFGI-DTWKUNHWSA-N	150.221	2.322	0	30	AEAC	
Clc1nc(C2CCC2)ns1	83645904	ZTOQSFPKPONEPL-UHFFFAOYSA-N	174.656	2.459	0	30	AEAC	
COc1ccc(C2CC(O)C2)cc1F	87200373	KPHNCMSGJVCHDT-UHFFFAOYSA-N	196.221	2.073	0	30	AEAC	
CC1(C)OCc2cc(O)ccc21	238185762	KQGQBZMWWLQJCQ-UHFFFAOYSA-N	164.204	2.158	0	30	AEAC	
CC1(C[C@@H]2CCC(F)(F)C2)CNC1	301040188	YXIVULUEXWUATC-QMMMGPOBSA-N	189.249	2.421	0	30	AEAC	
c1ccc2c(c1)CC[C@]21CCCNC1	23508950	FWRSLPMGIFSTDA-ZDUSSCGKSA-N	187.286	2.254	0	30	AEAC	
CC(C)c1cccc(C=O)n1	39051355	XIJAPDFFNVTTET-UHFFFAOYSA-N	149.193	2.018	0	30	AEAC	
COc1ccc2cnsc2c1	114830656	SUPBKWVQXVROKP-UHFFFAOYSA-N	165.217	2.305	0	30	AEAC	
CCOC(=O)c1[nH]cc2ccccc12	117619296	BVPSSFSWWXSMKD-UHFFFAOYSA-N	189.214	2.345	0	30	AEAC	
C[C@@H]1C(C(=O)O)=Cc2ccccc21	20232191	FCYXPVYPQBAIJT-ZETCQYMHSA-N	174.199	2.272	0	30	AEAC	in-vitro
C[C@H]1CCC(Cl)=C(C(=O)O)C1	36928103	XXIXGILTWJTYND-YFKPBYRVSA-N	174.627	2.384	0	30	AEAC	
C/C(=C/CN)c1ccc(F)cc1	39088200	AWFSFEKJKYLMLQ-VURMDHGXSA-N	165.211	2.188	0	30	AEAC	
Cc1ccc(C(C)C)c(N)c1O	39104013	NEXDDWBUZBVPQU-UHFFFAOYSA-N	165.236	2.406	0	30	AEAC	
Cc1cc(C(=O)C=O)ccc1Cl	43465268	DUNABDHELCXJLH-UHFFFAOYSA-N	182.606	2.030	0	30	AEAC	
CC(C)CCC(=O)C1CC1	53766024	QSMSPYOWFQXCSS-UHFFFAOYSA-N	140.226	2.402	0	30	AEAC	in-vitro
CC[Sn](C)(C)C	195754241	VDYIOWXZMNKCHN-UHFFFAOYSA-N	192.878	2.345	0	30	AEAC	
CO[C@@H]1C[C@@H]2C[C@H]1[C@@H]1C=CC[C@@H]21	250470736	QGIIMMFKVVKYGH-QUARPLMYSA-N	164.248	2.234	0	30	AEAC	
C=CC(=O)OCCCC(C)C	5440882	BDMYQVMQTKUZNB-UHFFFAOYSA-N	156.225	2.152	0	30	AEAC	
CC(=O)C[C@@]12CCC[C@@H]1C2	39068864	SQTCHBUCXXGLIN-RKDXNWHRSA-N	138.210	2.156	0	30	AEAC	
Cc1ccc(-c2ccc(N)nn2)cc1	41203060	MJIYMQJPGQLPKG-UHFFFAOYSA-N	185.230	2.034	0	30	AEAC	
C[C@H](O)[C@@H]1CCCc2ccccc21	63157509	RJBQWCZPSDVJOX-ONGXEEELSA-N	176.259	2.487	0	30	AEAC	in-vitro
CC[C@@H](CC(=O)O)C1CCC1	82845487	RQFVEAQCFLMFFJ-ZETCQYMHSA-N	156.225	2.287	0	30	AEAC	
N[C@H]1C[C@H](Sc2ccccc2)C1	584880143	SILJCMCYSJIDGV-CZMCAQCFSA-N	179.288	2.268	0	30	AEAC	
CCCO[C@H]1CCCC[C@@H]1C(=O)O	62762672	VVPDCBWGYNXPEG-IUCAKERBSA-N	186.251	2.056	0	30	AEAC	
C[C@H](N)c1ncccc1C(F)(F)F	104501528	HFANFFHVMQXJOE-YFKPBYRVSA-N	190.168	2.120	0	30	AEAC	
Cc1ccc2c(CN)cccc2n1	306719253	KELXENWXHQCWLK-UHFFFAOYSA-N	172.231	2.002	0	30	AEAC	
CC(=O)c1c(C)nn2c(C)cccc12	32212252	NTZZCQQBWLBNNW-UHFFFAOYSA-N	188.230	2.154	0	30	AEAC	
CCN[C@H](C)Cc1ccccc1F	37468694	NIWYLNFSJJLYHU-SECBINFHSA-N	181.254	2.366	0	30	AEAC	
CC1(c2ccccc2CCO)CC1	953122030	ZXEGUPGMSPODBP-UHFFFAOYSA-N	176.259	2.273	0	30	AEAC	
Br/C=C\c1cccnc1	38350520	LUVYLLVAFIGFFX-ARJAWSKDSA-N	184.036	2.447	0	30	AEAC	
OCc1ccc(Cl)c2[nH]ccc12	44184830	MTPPCZJVZJDUMQ-UHFFFAOYSA-N	181.622	2.314	0	30	AEAC	in-vitro
Brc1cnc(C2CC2)o1	84324543	DAGPJXRFHGZHPZ-UHFFFAOYSA-N	188.024	2.315	0	30	AEAC	
C[C@@H]1C[C@]1(N)c1ccc(F)cc1	11885793	FWDIYHKFXYHPJH-GMSGAONNSA-N	165.211	2.020	0	30	AEAC	
O=C(O)C1=CC2C[C@H]3CC1C[C@@H](C2)C3	34612657	SCJHTMDSYKBKQL-BQKDNTBBSA-N	192.258	2.454	0	30	AEAC	
CC[C@H](CC(=O)O)C1CCC1	82845489	RQFVEAQCFLMFFJ-SSDOTTSWSA-N	156.225	2.287	0	30	AEAC	
C[C@@](O)(c1ccccc1)c1cccnc1	37761244	ZBYCASUSRAVZQU-CYBMUJFWSA-N	199.253	2.337	0	30	AEAC	
Cc1cc2[nH]cnc2c(C)c1C	45820750	BWOKKWAZJDCAGY-UHFFFAOYSA-N	160.220	2.488	0	30	AEAC	
N#COc1ccccc1Br	146561879	TYGRTVFZYJITKY-UHFFFAOYSA-N	198.019	2.309	0	30	AEAC	
O=C1CCC(=C(F)F)CC1	88284154	NCJPPVKVMVBOLL-UHFFFAOYSA-N	146.136	2.280	0	30	AEAC	
Oc1ccnc([C@H]2C[C@H]3CC[C@H]2C3)n1	253625441	UVUJGTMGCHAHBK-CIUDSAMLSA-N	190.246	2.086	0	30	AEAC	
FC1(F)CN[C@@H]2CCCC[C@@H]2C1	306364972	GKLJPCTWWADROS-HTQZYQBOSA-N	175.222	2.174	0	30	AEAC	
N[C@H](CF)Cc1ccc(Cl)cc1	6092931	BXLICFUSUZPSHT-VIFPVBQESA-N	187.645	2.179	0	30	AEAC	
COC(OC)[C@@H](C)Oc1ccccc1	15041984	QVLIQNHHKKTDPG-SECBINFHSA-N	196.246	2.073	0	30	AEAC	
O[C@@H](C1=CCCC1)C(F)(F)F	50329156	UWQPWKGYWCLOQO-LURJTMIESA-N	166.142	2.020	0	30	AEAC	in-vitro
CC(C)(C)[C@@H](CCN)C(F)F	259784710	QSQUJJFGZPPLPI-LURJTMIESA-N	165.227	2.263	0	30	AEAC	
O=Cc1c(O)ccc2cc(O)ccc12	21994237	WRBJZNAPDVBCQM-UHFFFAOYSA-N	188.182	2.064	0	30	AEAC	
CC(C)N1CC[C@@H](N)c2ccccc21	70601292	DWINRZAPPPAPKK-LLVKDONJSA-N	190.290	2.305	0	30	AEAC	
Cc1ccc([C@@H](C)CC(=O)O)c(O)c1	75595928	FSKCTMNHEUKEGD-QMMMGPOBSA-N	194.230	2.279	0	30	AEAC	in-vitro
C[C@@H](N)c1ncccc1C(F)(F)F	104501534	HFANFFHVMQXJOE-RXMQYKEDSA-N	190.168	2.120	0	30	AEAC	
CCCOC(=O)/C=C/c1ccco1	1850957	RRFBKGHLBNBFGL-AATRIKPKSA-N	180.203	2.246	0	30	AEAC	in-vitro
CC(C)NC1CC(C)(C)NC(C)(C)C1	20143345	HXSQEBMGGRYTEY-UHFFFAOYSA-N	198.354	2.294	0	30	AEAC	
Cc1ccc([C@H]2CN[C@@H](C)C2)cc1	70586618	XVLMYNSFQWWMQV-CMPLNLGQSA-N	175.275	2.460	0	30	AEAC	in-vitro
COc1ncnc2scc(C)c12	146107	KSYNLCUOPXEWKL-UHFFFAOYSA-N	180.232	2.008	0	30	AEAC	
C[C@H]1CC[C@H]2CCCCN2C1	5376515	JRKMVLFFQOHRHM-VHSXEESVSA-N	153.269	2.271	0	30	AEAC	
C[C@H]1CCCC(C)(C)[C@@H]1CO	6037495	WIYBEAHUAVVOHR-DTWKUNHWSA-N	156.269	2.441	0	30	AEAC	
CC/C=C(\C)[C@@H]1OC[C@H](C)O1	38632790	UAGVSTISKXJXEM-KSOOHAFHSA-N	156.225	2.104	0	30	AEAC	
NCc1ccccc1C1CCC1	107159677	AFUPAKRAKPUPHE-UHFFFAOYSA-N	161.248	2.413	0	30	AEAC	
COC(=O)C/C=C/c1ccc(F)cc1	238371600	CUPCAYFEJQXLDP-NSCUHMNNSA-N	194.205	2.402	0	30	AEAC	
C[C@H]1CCC[C@H](CN)CC1	83427421	IHSVXVGXOSYWRY-IUCAKERBSA-N	141.258	2.162	0	30	AEAC	
O=C1CC(C2CCCC2)C1	113812251	STYWWMIFJQPWDI-UHFFFAOYSA-N	138.210	2.156	0	30	AEAC	
Nc1cc(Cl)c(F)c(Cl)c1N	232060289	AVWGHDVPTLVSKM-UHFFFAOYSA-N	195.024	2.297	0	30	AEAC	
O=C(O)CC[C@@H]1CC1(Cl)Cl	334163751	AQFCAHAVXIEJEV-SCSAIBSYSA-N	183.034	2.045	0	30	AEAC	
CC(C)[C@H]1CCC(C)(C)OC1=O	5761421	FWUVBKJRLSFCQW-MRVPVSSYSA-N	170.252	2.374	0	30	AEAC	
O=C(O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	104964962	ONBQOCZVFSXWQW-SRQGCSHVSA-N	180.247	2.143	0	30	AEAC	
NC[C@H]1CCCCC12CCC2	107398645	VBOVSEFZYTYEDN-SECBINFHSA-N	153.269	2.306	0	30	AEAC	
CCC[C@H](N)c1ccco1	43606890	UNNGDZIQTSGWFG-ZETCQYMHSA-N	139.198	2.080	0	30	AEAC	
O[C@H]1CCC[C@@H]1OCc1ccccc1	44191891	ZLAPGVQTWHCDPT-RYUDHWBXSA-N	192.258	2.117	0	30	AEAC	
Cc1oc2ccccc2c1CCN	44398071	FPHABPQYVPYGBL-UHFFFAOYSA-N	175.231	2.242	0	30	AEAC	in-vitro
O=C([C@H]1CC=CCC1)N1CC=CCC1	196267286	RYAQCDJFNKEHLG-NSHDSACASA-N	191.274	2.131	0	30	AEAC	
N[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1c1ccccc1	64874030	JBNWXEDZMGVZJC-VOAKCMCISA-N	185.270	2.303	0	30	AEAC	
C[C@@H](N)c1ccc2c(ccn2C)c1	82868330	SIRVADOCRBAFDI-MRVPVSSYSA-N	174.247	2.198	0	30	AEAC	
CC[C@@H](C)C(=O)OCc1ccco1	96332047	FWHTZOMSKMABHQ-MRVPVSSYSA-N	182.219	2.369	0	30	AEAC	
CC(C)c1csc2nc[nH]c(=O)c12	66313	ZLEGWXYZILJCGG-UHFFFAOYSA-N	194.259	2.108	0	30	AEAC	
CN(C)CCCN(C)c1ccccc1	32230209	BZVVCAJOMPKFFI-UHFFFAOYSA-N	192.306	2.075	0	30	AEAC	
CC(C)[C@H]1NCC(C)(C)S1	34742162	UEHKBJZDQOQOLX-ZETCQYMHSA-N	159.298	2.084	0	30	AEAC	
Cc1c(C2CCCC2)noc1N	34976029	IVYAHOSDAYUTMC-UHFFFAOYSA-N	166.224	2.223	0	30	AEAC	
c1ccc2[nH]c(-n3cccn3)cc2c1	59865357	IWJJTMSGZIPAQR-UHFFFAOYSA-N	183.214	2.354	0	30	AEAC	
C[C@@H]1CCC[C@@H](CN)CC1	83427422	IHSVXVGXOSYWRY-RKDXNWHRSA-N	141.258	2.162	0	30	AEAC	
O=Cc1ccnc(Nc2ccccc2)n1	95831007	BWZVIOINTAHEOA-UHFFFAOYSA-N	199.213	2.033	0	30	AEAC	
CCOC(=O)[C@H]1C[C@@]1(C)[B-](F)(F)F	217558592	NXGJWIVVJMRWNO-IYSWYEEDSA-N	194.969	2.177	0	30	AEAC	
CC(C)C1=CC=C(C=O)CC1	32164523	MKVBITWQDIIUMF-UHFFFAOYSA-N	150.221	2.488	0	30	AEAC	
COc1cc(C)c(OC)s1	39257452	ZARUQXQRONTRBY-UHFFFAOYSA-N	158.222	2.074	0	30	AEAC	
Cc1ccc([C@@H]2C[C@@H](O)CCO2)cc1	69850649	GYILWGJBECAIGJ-RYUDHWBXSA-N	192.258	2.207	0	30	AEAC	in-vitro
C[C@@H]1C(=O)C[C@H]2C(=C1O)C2(C)C	223656302	USBSXTMWDLDVOF-RITPCOANSA-N	166.220	2.063	0	30	AEAC	
FC(F)(F)c1cc2c(cn1)CCN2	2265384494	LULUQCGBRUROOC-UHFFFAOYSA-N	188.152	2.068	0	30	AEAC	
Cc1nc2ccccn2c1-c1ccn[nH]1	123793	HPJHIZQUPBRFBY-UHFFFAOYSA-N	198.229	2.033	0	30	AEAC	
CC[C@H](N)[C@H](O)c1ccc(Cl)cc1	32009838	GYXZLJYNWLGGLH-VHSXEESVSA-N	199.681	2.111	0	30	AEAC	
Cc1nc(C(C)C)sc1N	50308958	SYBUXALZAMJRKO-UHFFFAOYSA-N	156.254	2.157	0	30	AEAC	in-vitro
C[C@H](N)[C@@H]1CC2CCC1CC2	75540485	CXRZYSGSUFFRAW-NFTFJBJSSA-N	153.269	2.160	0	30	AEAC	
CC[C@H](O)c1ccnc(Cl)c1	87545458	WQBKJGXKYLHXJD-ZETCQYMHSA-N	171.627	2.178	0	30	AEAC	in-vitro
Cc1ccnc(-c2ccc(C=O)cc2)n1	95935460	KHAHWKLZGBIAKT-UHFFFAOYSA-N	198.225	2.265	0	30	AEAC	
C[C@@H]1CC[C@@H](C2CCC2)CN1	221567538	QYOGOBFWMUCPCC-PSASIEDQSA-N	153.269	2.175	0	30	AEAC	
OC/C=C/C1CCCCC1	21297440	VKSIYNNFGTVYJU-QPJJXVBHSA-N	140.226	2.115	0	30	AEAC	
CO/C=C/c1ccccc1O	39059215	YAOBJLXBDHMPCA-VOTSOKGWSA-N	150.177	2.009	0	30	AEAC	
C/C=C/C=C/[C@H](C)C(C)=O	39068890	PNFIYBQOUPIIHJ-MBFKRBPYSA-N	138.210	2.344	0	30	AEAC	
Cc1cc2c(s1)CN(C)[C@H](C)C2	39123409	MLGMCMWACNJKAL-SSDOTTSWSA-N	181.304	2.433	0	30	AEAC	
Cc1ccc([C@@H](F)CN)cc1C	108286806	LJRGIBLPPADDQK-JTQLQIEISA-N	167.227	2.273	0	30	AEAC	
COC1=NC2(CCCC2)CC1	675050865	VKXUIWPMJKGTGA-UHFFFAOYSA-N	153.225	2.138	0	30	AEAC	
Cc1cc2[nH]c(C)c(C)nc-2c1O	39114536	HKLAQOVNVUEOIL-UHFFFAOYSA-N	176.219	2.145	0	30	AEAC	
C[C@@H](O)c1ccc2ncsc2c1	45236570	QEVVUCWMTIDBGI-ZCFIWIBFSA-N	179.244	2.350	0	30	AEAC	
Nc1cc(C(F)(F)F)ncc1Cl	95642412	JWQRIFDUIJXNNB-UHFFFAOYSA-N	196.559	2.336	0	30	AEAC	
C[C@H]1CN2CCCc3cccc(c32)N1	95923972	RSGAMAQQQKLOGD-VIFPVBQESA-N	188.274	2.253	0	30	AEAC	
C[C@H]1C[C@@H](C)c2nccnc21	142370514	WVYDNDBDLYZJKJ-KNVOCYPGSA-N	148.209	2.087	0	30	AEAC	
CCCCOCCC	5821440	YGZQJYIITOMTMD-UHFFFAOYSA-N	116.204	2.213	0	30	AEAC	
CC1(C)NC[C@H](c2ccccc2)O1	21300648	WADRXVPBDAHDJK-SNVBAGLBSA-N	177.247	2.084	0	30	AEAC	
CC[C@@H](NC(=O)OC)c1ccccc1	21997616	IZQCUJAWSPXOJX-SNVBAGLBSA-N	193.246	2.494	0	30	AEAC	
Nc1cccc(-c2ccccc2F)n1	44120301	XTPPGQXNABTBCI-UHFFFAOYSA-N	188.205	2.470	0	30	AEAC	
Cn1nc(C(C)(C)C)cc1Cl	85018545	YGHNLLOTNNKBJT-UHFFFAOYSA-N	172.659	2.371	0	30	AEAC	
CC(C)(C)c1cncc(O)c1	95709919	SNMGTIGGFHNNIA-UHFFFAOYSA-N	151.209	2.085	0	30	AEAC	
COc1ccc2c(c1)C=CCC2=O	138653711	ZICHDXOPCVTBMJ-UHFFFAOYSA-N	174.199	2.295	0	30	AEAC	
Fc1cccc(F)c1C[C@H]1CCCN1	82910008	RGOQMLLUPYKIGA-MRVPVSSYSA-N	197.228	2.259	0	30	AEAC	
C[C@H](NCC(C)(C)N)c1ccccc1	84453545	IYMMHZQNNLOTMO-JTQLQIEISA-N	192.306	2.075	0	30	AEAC	
C[C@H](N)c1cnc(C(F)(F)F)s1	147356566	ZCCASOYIKMELJV-VKHMYHEASA-N	196.197	2.182	0	30	AEAC	
Nc1ccccc1N1C[C@H]2CC[C@H]1C2	238856846	XICKTEWTIROYKS-UWVGGRQHSA-N	188.274	2.258	0	30	AEAC	in-vitro
C[C@H]1C[C@@H]2C[C@H](C)CCN2C1	256070531	TYIFLUUZNXGYBE-UTLUCORTSA-N	153.269	2.127	0	30	AEAC	
Cn1nc(N)cc1C1CCCCC1	84445983	DJANOSVSMUXDBY-UHFFFAOYSA-N	179.267	2.050	0	30	AEAC	
O=C(O)CC12CCC(CC1)CC2	259670152	ILSPEPAHKFZZDD-UHFFFAOYSA-N	168.236	2.432	0	30	AEAC	
Cc1ccc(C[C@@H](C)N)cc1C	2019136	ZSZUWPRERIPUBM-SNVBAGLBSA-N	163.264	2.193	0	30	AEAC	
Cl/C=C/c1cccnc1	34743524	RNXURLUFFCIKQQ-ONEGZZNKSA-N	139.585	2.291	0	30	AEAC	
NCC[C@@H]1C[C@H]1Cc1ccccc1	216209552	OMHMEIBZHYKIJZ-VXGBXAGGSA-N	175.275	2.214	0	30	AEAC	
O=C1CCSc2ccccc2C1	39215751	RMKIJTZGUNUYHT-UHFFFAOYSA-N	178.256	2.294	0	30	AEAC	
Cc1nc(C2CC2)c(C(=O)O)s1	41202344	LOAYPHPIJXHGBO-UHFFFAOYSA-N	183.232	2.027	0	30	AEAC	
OCCCCC1CCCC1	70769882	ZOUVLXYJWNZBKG-UHFFFAOYSA-N	142.242	2.339	0	30	AEAC	
CC(C)(C)CC[C@@H]1CCNC1	82844841	YJSDWAOTDLOQOX-SECBINFHSA-N	155.285	2.422	0	30	AEAC	
CC(C)(C)C1CC(CN)C1	83181961	WQWJQZWVFAJXQF-UHFFFAOYSA-N	141.258	2.017	0	30	AEAC	
O=C(O)C1(CF)CCC(F)(F)CC1	215619376	ANYIAJNHDWFJNO-UHFFFAOYSA-N	196.168	2.236	0	30	AEAC	
COc1ccc(C2(C)CC(=O)C2)cc1	34408451	CMXBIZDEPOIKSQ-UHFFFAOYSA-N	190.242	2.316	0	30	AEAC	
CC1OCC2(CO1)C[C@H]1CC[C@H]2C1	104962922	HSNHBDAGWWAPOE-SEQHWMEXSA-N	182.263	2.186	0	30	AEAC	
OCC[C@H]1CCc2ccccc21	15809886	HIDATFJPKUJBHH-SNVBAGLBSA-N	162.232	2.099	0	30	AEAC	in-vitro
CC(C)(C)[C@@H](N)CC(F)(F)F	17403319	RFKMORYSKRWMRW-YFKPBYRVSA-N	169.190	2.312	0	30	AEAC	in-vitro
O=C(O)C12CCCC1CCC2	32136498	YKMRFAVKKGGQFF-UHFFFAOYSA-N	154.209	2.041	0	30	AEAC	in-vitro
C[C@@]1(c2ccccc2)C=CC(=O)O1	32168289	JNYXOXHKFXEQMJ-NSHDSACASA-N	174.199	2.015	0	30	AEAC	
CC(C)CC(=O)c1cncc(F)c1	49576067	PCJHHOFGPDTQJD-UHFFFAOYSA-N	181.210	2.450	0	30	AEAC	
Clc1cc(Cl)c2nccn2n1	117230063	GLLRMDGVQIRAKO-UHFFFAOYSA-N	188.017	2.036	0	30	AEAC	
O=C(CF)Nc1ccc(Cl)cc1	2040649	UOJROUJTMBCWCR-UHFFFAOYSA-N	187.601	2.248	0	30	AEAC	
O=C1CCC2(CCCC2)C1	32214266	APNPZXFYPYMTJD-UHFFFAOYSA-N	138.210	2.300	0	30	AEAC	biogenic,in-vitro
Cc1cc2[nH]ccc2cc1O	34204355	WQRHSWCFMVUMEH-UHFFFAOYSA-N	147.177	2.182	0	30	AEAC	
CCCCc1cccn1C(=O)OC	39128549	HKLRAUOAEJYLJC-UHFFFAOYSA-N	181.235	2.445	0	30	AEAC	
O=C(O)[C@@H]1CCCC[C@H]1C1CC1	87926498	ZXHSRQGZABKQQZ-DTWKUNHWSA-N	168.236	2.287	0	30	AEAC	
Cc1c(Cl)cc(N)c(N)c1Cl	198695223	CSJIMWXRWATVAJ-UHFFFAOYSA-N	191.061	2.466	0	30	AEAC	
Cc1nc(C(F)(F)F)sc1N	75404341	HEZLGCRQAUVTMP-UHFFFAOYSA-N	182.170	2.053	0	30	AEAC	
NC1(c2ccc(Cl)cc2F)CC1	75934159	MIOAWDZKXBHHLC-UHFFFAOYSA-N	185.629	2.427	0	30	AEAC	
c1cncc(N2CCCCC2)c1	82712990	RWNRPQYVWJSAPE-UHFFFAOYSA-N	162.236	2.072	0	30	AEAC	in-vitro
CC1=CC(C)(C)CC(=O)C1	100488727	LKOKKQDYMZUSCG-UHFFFAOYSA-N	138.210	2.322	0	30	AEAC	endogenous,in-man
c1c[nH]c(-c2ccc3c(c2)CCO3)n1	230489843	HZOBXHRFBMSTPN-UHFFFAOYSA-N	186.214	2.012	0	30	AEAC	
CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H]21	147692012	PTEZWVYFPGDCKB-YUMQZZPRSA-N	183.251	2.016	0	30	AEAC	
Cc1cccc2c1CCOC2	2389224	LKMBMMQMAVRFMP-UHFFFAOYSA-N	148.205	2.068	0	30	AEAC	
CC(C)C(C(C)C)N(C)C	33986544	SWIVDNYSVCBPDH-UHFFFAOYSA-N	143.274	2.229	0	30	AEAC	
C[C@H]1CCC[C@@H]([C@@H](C)N)C1	44980775	DJOVWJMYDZPCSB-DJLDLDEBSA-N	141.258	2.160	0	30	AEAC	
COC(=O)c1ccc(C(C)C)o1	98177799	ZWAVSQBEMICJOQ-UHFFFAOYSA-N	168.192	2.190	0	30	AEAC	
COc1c(F)ccc([C@H](C)O)c1F	213325457	WPBUSFBUXLSVLX-YFKPBYRVSA-N	188.173	2.027	0	30	AEAC	
C[C@@H]1CC[C@@H]2[C@H]([C@H]1CO)C2(C)C	256081270	HRQKYZLPDOKAFK-RGOKHQFPSA-N	168.280	2.297	0	30	AEAC	
OC1(c2ccccn2)CCCCC1	25503544	PLANJDCYAMHXKN-UHFFFAOYSA-N	177.247	2.233	0	30	AEAC	
COc1ccc(F)cc1[C@@H]1CCCN1	57937500	HBQVISFWYXWEDV-JTQLQIEISA-N	195.237	2.259	0	30	AEAC	
Cc1cncc(NC(=O)C(C)(C)C)c1	74831598	JGGSMXYSKXBIPM-UHFFFAOYSA-N	192.262	2.375	0	30	AEAC	
CC1=CC=CCC1	78366699	QMFJIJFIHIDENY-UHFFFAOYSA-N	94.157	2.283	0	30	AEAC	endogenous,in-man
O[C@@H](c1ccccc1F)C(F)F	83119758	BXVALZSTVIPGEJ-ZETCQYMHSA-N	176.137	2.124	0	30	AEAC	
Clc1cccc([C@H]2CCCNC2)n1	83281610	CUZMXUCLHFIDKB-QMMMGPOBSA-N	196.681	2.202	0	30	AEAC	
O[C@H](C[C@@H]1CCOC1)c1ccccc1	86357993	CWZRFQTVUOQGJV-CMPLNLGQSA-N	192.258	2.147	0	30	AEAC	in-vitro
Cc1cncc(Br)c1F	95763750	BLVMAMKIOZSIGB-UHFFFAOYSA-N	190.015	2.292	0	30	AEAC	
C[Si](C)(C)CCCCN	196570043	UDIKOXCWOGHQEO-UHFFFAOYSA-N	145.322	2.064	0	30	AEAC	
Cc1nc2ccc(N)c(C)c2nc1C	5159685	FTQTXCRKNAHWOF-UHFFFAOYSA-N	187.246	2.137	0	30	AEAC	
CCOC(=O)C1=C(C)CCCC1	34405718	OUQSUMNWXIYJMJ-UHFFFAOYSA-N	168.236	2.440	0	30	AEAC	
NNc1c(Cl)cc(F)cc1Cl	88613696	JASYLPFQMZCHAK-UHFFFAOYSA-N	195.024	2.418	0	30	AEAC	in-vitro
Fc1c(Cl)ccc2c1CCNC2	95835717	QJPSJQNDPZAPSO-UHFFFAOYSA-N	185.629	2.125	0	30	AEAC	
C[C@@H]1CC[C@H](C2CCC2)CN1	221567416	QYOGOBFWMUCPCC-SCZZXKLOSA-N	153.269	2.175	0	30	AEAC	
CCCCOc1nc(C)cc(C)n1	222969016	IWACWUBZRCLUGD-UHFFFAOYSA-N	180.251	2.272	0	30	AEAC	
CCOC(=O)CC[C@@H](C)CC	5924630	XLBBXJVJKKWJTQ-QMMMGPOBSA-N	158.241	2.376	0	30	AEAC	
C[C@@H]1C=Cc2ccccc2[C@H]1O	39060395	PVRGMTGDVJIXGL-KCJUWKMLSA-N	160.216	2.383	0	30	AEAC	
C[C@@H]1C=C[C@@H](C)C1	8100943	PUPAPFTXLYVYPX-RNFRBKRXSA-N	96.173	2.219	0	30	AEAC	
CC[P@@](=O)(OC)c1ccccc1	21998541	DCQZDJAENFZGLV-GFCCVEGCSA-N	184.175	2.256	0	30	AEAC	
CC[C@H](N)[C@@H](O)c1ccc(Cl)cc1	32009835	GYXZLJYNWLGGLH-UWVGGRQHSA-N	199.681	2.111	0	30	AEAC	
CC(=O)c1ccn(C)c1C(F)(F)F	96395176	KPTSJQBBHLXVAZ-UHFFFAOYSA-N	191.152	2.247	0	30	AEAC	
Clc1nccc2[nH]nc(Cl)c12	514253583	UAJOPGLYCGXBLZ-UHFFFAOYSA-N	188.017	2.265	0	30	AEAC	
FC(F)CNc1ccccc1	37895144	MLBYYTORZPAXDZ-UHFFFAOYSA-N	157.163	2.364	0	30	AEAC	in-vitro
CC(=O)n1cnc2cc(Cl)ccc21	39291889	HODPMDBWEIXRMJ-UHFFFAOYSA-N	194.621	2.350	0	30	AEAC	
CC1=Nc2ccccc2N(C)C1	96330758	VJWCYPWRJFRQSW-UHFFFAOYSA-N	160.220	2.229	0	30	AEAC	
CC1(C)CCCCC[C@@H]1N	107396767	JENGPBNFUBCXQM-QMMMGPOBSA-N	141.258	2.304	0	30	AEAC	
COC(=O)c1cc2ccc(F)cc2o1	259916983	ZJZSVBINTUWFLW-UHFFFAOYSA-N	194.161	2.359	0	30	AEAC	
Clc1ccc(-c2cc[nH]n2)nc1	307141497	IWOFGFXNPGUIEF-UHFFFAOYSA-N	179.610	2.125	0	30	AEAC	
CC(C)[C@H](C)c1cc(N)on1	69687878	FDIQAXLFPWZVJX-LURJTMIESA-N	154.213	2.016	0	30	AEAC	in-vitro
FC1(F)CCC([C@H]2CCNC2)CC1	145539586	RKTFEFAZEPDYTF-VIFPVBQESA-N	189.249	2.421	0	30	AEAC	
OCc1ccc([C@H]2C[C@H]2F)cc1	259853326	WNEPVDCRSQIOGI-NXEZZACHSA-N	166.195	2.004	0	30	AEAC	
CCC[C@@H]1CCC(=O)[C@@H](OC)C1	306333224	SLRDAVXRCCQBHO-SCZZXKLOSA-N	170.252	2.171	0	30	AEAC	
C[C@H]1C[C@@H]2[C@H](C[C@@H]1O)C2(C)C	5103241	WHXOMZVLSNHION-KZVJFYERSA-N	154.253	2.049	0	30	AEAC	
C[C@H]1COc2ccccc21	25922173	YZDGROPVYQGZTK-ZETCQYMHSA-N	134.178	2.183	0	30	AEAC	
CCOC(=O)c1cc2ccccn2c1	34427662	QGWGRWMQFFGAQV-UHFFFAOYSA-N	189.214	2.116	0	30	AEAC	
Nc1cccc2nc(Cl)ccc12	98181183	FVYURTHPFIWJFB-UHFFFAOYSA-N	178.622	2.470	0	30	AEAC	in-vitro
C[C@H](O)c1ccc([Si](C)(C)C)cc1	238440883	OXDHNJKICPOXOH-VIFPVBQESA-N	194.350	2.285	0	30	AEAC	
CC(=O)c1c(C)[nH]c2c1CCC2	5764994	DSAVZMAQFKZAHF-UHFFFAOYSA-N	163.220	2.014	0	30	AEAC	
CCCC1=N[C@H](C)CN=C1C	33951738	LHJIVHNJPDHETF-SSDOTTSWSA-N	152.241	2.091	0	30	AEAC	
Cc1cc(N)c(C)c(F)c1	104640798	DAUDNMQURSQPKF-UHFFFAOYSA-N	139.173	2.025	0	30	AEAC	
C[C@@H]1CCO[C@H](c2ccccc2)CN1	133792723	BEOHEMKAPFSHDB-PWSUYJOCSA-N	191.274	2.126	0	30	AEAC	
CC(C)P(=O)(CC(=O)O)C(C)C	148414275	KAYUCCGFSIVWIC-UHFFFAOYSA-N	192.195	2.251	0	30	AEAC	
CC(C)C[C@H](O)C(=O)c1ccccc1	38612224	JFQYMWVEDFSQBG-NSHDSACASA-N	192.258	2.276	0	30	AEAC	
COC(C)(CC(C)(C)C)OC	5352052	GMAZEGHMGUXQHI-UHFFFAOYSA-N	160.257	2.432	0	30	AEAC	
FNc1ccc(F)cc1F	39088295	TVHNERRLNLBFNN-UHFFFAOYSA-N	147.099	2.261	0	30	AEAC	
C=Cc1ncc(C)c(OC)c1C	39089539	GDCWZSQELZSPAP-UHFFFAOYSA-N	163.220	2.350	0	30	AEAC	
CCOC(=O)c1nc(CC)sc1C	39121846	WGSHONKFRBXBMO-UHFFFAOYSA-N	199.275	2.191	0	30	AEAC	
O=C(O)[C@H]1CCCCC12CC2	82407051	CQUFNDBJMZAWIE-SSDOTTSWSA-N	154.209	2.041	0	30	AEAC	
CC1([C@H](N)c2cncc(F)c2)CC1	87550503	YXQLVUOVQHHHGI-SECBINFHSA-N	180.226	2.021	0	30	AEAC	
CC(C)Cc1nccnc1Cl	32154669	ZWVNFQUBQJXJOP-UHFFFAOYSA-N	170.643	2.329	0	30	AEAC	
CNC(=S)O[C@H]1C=CCCCC1	36448342	ZTYBUNGHSNVSET-QMMMGPOBSA-N	185.292	2.006	0	30	AEAC	
CONC[C@H]1CSc2ccccc21	86104137	BAQQFLVPPVLLFW-QMMMGPOBSA-N	195.287	2.027	0	30	AEAC	in-vitro
CC[C@@H](C)[C@@H](CC)C(=O)O	5922579	MVNDLBVMQJUQOA-RNFRBKRXSA-N	144.214	2.143	0	30	AEAC	
Cc1ccc(=S)n(C)c1	32178241	HFNYUEBJAXBSOA-UHFFFAOYSA-N	139.223	2.063	0	30	AEAC	
COC(=O)c1c(Cl)ccc(N)c1C	95829347	QUTYPRMUAAUEGF-UHFFFAOYSA-N	199.637	2.017	0	30	AEAC	in-vitro
NC[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21	256297344	IEYQVYKGCHQONX-QIWMUBKGSA-N	191.318	2.263	0	30	AEAC	
CCOC(=O)CC(F)(F)C(C)C	721802522	RCVBRRUTYHGZHZ-UHFFFAOYSA-N	180.194	2.231	0	30	AEAC	
CCCCCC(=O)C/C=C/C(=O)OC	5820092	LZZLATQXZPEVKD-RMKNXTFCSA-N	198.262	2.255	0	30	AEAC	
NCc1cc2c(s1)CCCCC2	19835249	VWJIEAGHFCHGJA-UHFFFAOYSA-N	181.304	2.476	0	30	AEAC	
OC[C@H](c1ccccc1)C(F)(F)F	34247476	PDMIASFCGOSLLC-MRVPVSSYSA-N	190.164	2.325	0	30	AEAC	
CCc1ccc(C)cc1C(=O)OC	224170805	HNBJRSGIXWLWEV-UHFFFAOYSA-N	178.231	2.344	0	30	AEAC	
C=C1C=C(C)NC(C)=C1C	39051437	JGTORGGMDMVHIU-UHFFFAOYSA-N	135.210	2.344	0	30	AEAC	
COc1ccc2c(C=O)nccc2c1	82768964	JERQEWYRDVKACB-UHFFFAOYSA-N	187.198	2.056	0	30	AEAC	
CCc1c(C)cccc1O	5688529	OCKYMBMCPOAFLL-UHFFFAOYSA-N	136.194	2.263	0	30	AEAC	
C[C@H](O)[C@@H](C)Cc1ccccc1	6021060	VSIXJPFQJMODCS-UWVGGRQHSA-N	164.248	2.246	0	30	AEAC	
CCOc1cccc(CC[C@@H](C)N)c1	62153544	ZZDNYVWZFFPPIU-SNVBAGLBSA-N	193.290	2.365	0	30	AEAC	
CC1(c2cc(N)no2)CCCCC1	232885017	HIRFXAOIOJHRFD-UHFFFAOYSA-N	180.251	2.479	0	30	AEAC	
CCOC(=O)c1ccc(C(C)C)[nH]1	238262113	DIKSRSZYQUJHDD-UHFFFAOYSA-N	181.235	2.315	0	30	AEAC	
S=C(S)OCc1ccccc1	1562479	WIKDURKPSJEWGB-UHFFFAOYSA-N	184.285	2.418	0	30	AEAC	
O=C1C=C(c2ccccc2)N=N1	5371377	FEGXBUUVCAOZEL-UHFFFAOYSA-N	158.160	2.020	0	30	AEAC	
C[C@@H]1CCCC(C)(C)[C@@H]1CO	6030817	WIYBEAHUAVVOHR-RKDXNWHRSA-N	156.269	2.441	0	30	AEAC	
CC(C)[C@@H]1NCC(C)(C)S1	34742161	UEHKBJZDQOQOLX-SSDOTTSWSA-N	159.298	2.084	0	30	AEAC	
Cn1cc(F)c2ccccc21	38282091	CIWXIEGUHNBXGO-UHFFFAOYSA-N	149.168	2.317	0	30	AEAC	
Cc1ccc(CCO)c(C)c1C	81968843	ZEZIGWITGOTZRL-UHFFFAOYSA-N	164.248	2.147	0	30	AEAC	
Clc1nccnc1C1CC1	83119773	IKYQHZYJFMQTST-UHFFFAOYSA-N	154.600	2.007	0	30	AEAC	
CC[C@@H](C)[C@H]1CCC(=O)C1	86393978	GLFVUIGGTAOTMG-SFYZADRCSA-N	140.226	2.402	0	30	AEAC	in-vitro
CN1CC=Cc2ccccc21	20984085	VORLTHPZWVELIX-UHFFFAOYSA-N	145.205	2.150	0	30	AEAC	
COc1ccc(C(C)(C)[C@H](C)O)cc1	84355843	ILTRLSWYBRRRKX-VIFPVBQESA-N	194.274	2.354	0	30	AEAC	
FC1(F)CCC([C@@H]2CCNC2)CC1	145539383	RKTFEFAZEPDYTF-SECBINFHSA-N	189.249	2.421	0	30	AEAC	
COc1c(C)ccc2c1C(=O)CC2	219985512	ZWASIMCWFYBNHL-UHFFFAOYSA-N	176.215	2.133	0	30	AEAC	
C=C1NC(=O)c2ccc(Cl)cc21	238534415	ZBGYBWYTZUCDMJ-UHFFFAOYSA-N	179.606	2.054	0	30	AEAC	
CC[C@H](N)c1cccc(OC)c1OC	74244370	QYIJLGSUJKQBOC-VIFPVBQESA-N	195.262	2.114	0	30	AEAC	
N[C@H](C1CCCC1)C1CCC1	83121500	SMICQCUOJANZEX-SNVBAGLBSA-N	153.269	2.304	0	30	AEAC	
CC(C)(C)OCCCCCCN	59445929	KILVKPUQTVGKKX-UHFFFAOYSA-N	173.300	2.321	0	30	AEAC	
OCc1cc(C(F)(F)F)cs1	223388429	RMXOHSFMZQDFQI-UHFFFAOYSA-N	182.166	2.259	0	30	AEAC	
CC1=CC[C@H]2[C@@H]1C(=O)C2(C)C	14822271	JVEJBTZZORGEKF-JGVFFNPUSA-N	150.221	2.178	0	30	AEAC	
CCCC1=NC[C@@H](C)N=C1C	33951723	SGOSUXXYOOOVJA-SSDOTTSWSA-N	152.241	2.091	0	30	AEAC	
Cc1cncc(-c2ccccc2)n1	39247405	FARFUCSNDMWUHU-UHFFFAOYSA-N	170.215	2.452	0	30	AEAC	
Brc1cc(C2CC2)no1	88189359	GRTZMQMBGMFQFN-UHFFFAOYSA-N	188.024	2.315	0	30	AEAC	
CNc1cccc(S)c1	104706159	QXGLQLQLMHRAED-UHFFFAOYSA-N	139.223	2.017	0	30	AEAC	
C[C@@H]1CO[C@@H]2Nc3ccccc3[C@H]12	136666400	UQEJAEMWWSXJSZ-GGVZMXCHSA-N	175.231	2.188	0	30	AEAC	
C[Si](C)(C)c1cccc(C=O)c1	196030397	ZNFLHCKSMCSEGW-UHFFFAOYSA-N	178.307	2.044	0	30	AEAC	
Cc1cccc(N(C(N)=O)C(C)C)c1	407021	BOPFLHYLIGVMGZ-UHFFFAOYSA-N	192.262	2.289	0	30	AEAC	
CCCCOC(=O)Oc1ccccn1	39116767	KOWLZAZNICZNJA-UHFFFAOYSA-N	195.218	2.397	0	30	AEAC	
Nc1ccnc(OC2CCCCC2)c1	43569347	LSZSCCXVZJNYLX-UHFFFAOYSA-N	192.262	2.375	0	30	AEAC	in-vitro
C[C@@H](O)c1cccc2cnccc12	58836597	SZJPIBMCTCQMAE-MRVPVSSYSA-N	173.215	2.288	0	30	AEAC	
N[C@H]1CCc2sc(Cl)cc21	88116778	NFNYFBDVONTICE-YFKPBYRVSA-N	173.668	2.348	0	30	AEAC	in-vitro
CC1(C)CCC(=O)c2cccnc21	238207746	QYYFMKBGKBGWBF-UHFFFAOYSA-N	175.231	2.336	0	30	AEAC	
C[C@@H](Oc1ccnc(N)c1)C1CCC1	719790199	YKZGQUKTRCGNTK-MRVPVSSYSA-N	192.262	2.231	0	30	AEAC	
O=C(C1CCCC1)C(F)(F)F	8700960	RLJGNALMBCVVLZ-UHFFFAOYSA-N	166.142	2.308	0	30	AEAC	in-vitro
CCCNc1cc(F)ccc1N	52119025	GMCKNHOIZBXABL-UHFFFAOYSA-N	168.215	2.230	0	30	AEAC	in-vitro
CC(C)c1ccc(N)c(Cl)n1	82855337	PKZUQSSINWZWRF-UHFFFAOYSA-N	170.643	2.441	0	30	AEAC	
CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H]2C1	238136235	FOPVHPXCOOUMKS-DTWKUNHWSA-N	197.278	2.263	0	30	AEAC	
CCCCc1ccc(N)c(N)c1	2038578	WQEGHHLKDKIWKM-UHFFFAOYSA-N	164.252	2.194	0	30	AEAC	
Cc1coc2cc(O)cc(O)c12	39136494	FTVQNMRXEJKVMG-UHFFFAOYSA-N	164.160	2.152	0	30	AEAC	
CC(=O)Cc1ccc(Cl)c(O)c1	84449244	ZUFZHOZBTNNDKR-UHFFFAOYSA-N	184.622	2.177	0	30	AEAC	
Brc1ccnc2c1CCC2	95930250	CPVMPCSZGBHELB-UHFFFAOYSA-N	198.063	2.333	0	30	AEAC	
C[C@@H](N)CC[C@H]1CNc2ccccc21	584883177	GHNGGOZBDOJQCL-ZJUUUORDSA-N	190.290	2.323	0	30	AEAC	
Cc1c(C)c(C)n(C)c1C	1692506	IQBFHKGECNYUMS-UHFFFAOYSA-N	137.226	2.259	0	30	AEAC	
c1ccc2cc(C3=NCCN3)ccc2c1	13805903	BGWRJAXPPYHIRG-UHFFFAOYSA-N	196.253	2.190	0	30	AEAC	in-vivo
CCCc1[nH]ccc1C(=O)OCC	22003654	WQBRJZRPSCPSRP-UHFFFAOYSA-N	181.235	2.144	0	30	AEAC	
COc1ccc2c(c1)CC(=O)CCC2	39018037	ZWBQKDCWKNWSRU-UHFFFAOYSA-N	190.242	2.143	0	30	AEAC	
O=C(O)c1cc2c(F)cc(F)cc2o1	54932579	UGRDLLRKZBMMDY-UHFFFAOYSA-N	198.124	2.409	0	30	AEAC	
Cc1ccc(F)c([C@@H](C)O)c1	55202060	URFIFPHJQPTBGO-SSDOTTSWSA-N	154.184	2.187	0	30	AEAC	in-vitro
CCC[C@H](N)c1cccc2c1OCO2	95765104	LEAKOHHBRJLAMI-VIFPVBQESA-N	193.246	2.215	0	30	AEAC	
COc1cc(C)c2cc(N)ccc2n1	2265385300	FYLSJCHEIFEMRB-UHFFFAOYSA-N	188.230	2.134	0	30	AEAC	
Cc1ccnc(-c2ccccc2)n1	32209166	XPENFJAKMNONFL-UHFFFAOYSA-N	170.215	2.452	0	30	AEAC	
Cc1ccc(CC(C)(C)N)cc1F	59554726	KEPZZWXEENDALY-UHFFFAOYSA-N	181.254	2.414	0	30	AEAC	
CC(C)Cc1ccccc1CO	148745099	GSNMXBNTHSALPV-UHFFFAOYSA-N	164.248	2.377	0	30	AEAC	
O[C@H]1c2ccccc2C2CC1C2	238707405	CWIIBLHOCKBXSQ-OIAXGBPSSA-N	160.216	2.227	0	30	AEAC	
CC(C)COP(C)(C)=O	2381455	XAZJFCQCYNQNBH-UHFFFAOYSA-N	150.158	2.197	0	30	AEAC	
CC(=O)Nc1c(C)[nH]c2ccccc12	38672200	FMEDVQCLYAQZOY-UHFFFAOYSA-N	188.230	2.435	0	30	AEAC	
CCCCOc1cccnc1	39338393	SEFRRCOWPOLZOE-UHFFFAOYSA-N	151.209	2.261	0	30	AEAC	
O=C(O)C[C@H]1CCCCC12CC2	82401954	UVGYXWURMXQGRZ-MRVPVSSYSA-N	168.236	2.432	0	30	AEAC	
FC(F)(F)Oc1cnc(Cl)nc1	238542017	XRSAABPVASYNIW-UHFFFAOYSA-N	198.531	2.029	0	30	AEAC	
CCC(CC)c1cc(N)on1	26515488	WATBXBFPSOTARH-UHFFFAOYSA-N	154.213	2.160	0	30	AEAC	in-vitro
CC[C@H](C)[C@@H]1CCCC1=O	32228575	WVPBKXPDHMXIKD-YUMQZZPRSA-N	140.226	2.402	0	30	AEAC	
CN[C@@H]1CCOc2c(C)cc(C)cc21	35655019	QYEKEZOOMOEMTP-LLVKDONJSA-N	191.274	2.346	0	30	AEAC	
O=C(O)c1cccc(-c2ccc[nH]2)c1	83965811	LLVNRLHZSZPIJD-UHFFFAOYSA-N	187.198	2.380	0	30	AEAC	
NC[C@@H]1Cc2ccc(Cl)cc2C1	84767819	AVYPDGWTHSMXQT-SSDOTTSWSA-N	181.666	2.014	0	30	AEAC	
FC(F)(F)c1nccs1	98108640	XMXXKSHWUKNLPQ-UHFFFAOYSA-N	153.128	2.162	0	30	AEAC	in-vitro
C1=CCN(C2CCCCC2)C1	5133629	MKLOLLWXCNJJKG-UHFFFAOYSA-N	151.253	2.191	0	30	AEAC	
c1ccc2c(c1)CCS2	5934785	YJUFGFXVASPYFQ-UHFFFAOYSA-N	136.219	2.335	0	30	AEAC	
CSc1cc(F)ccc1N	38234048	AMMSFTYNNBFRHE-UHFFFAOYSA-N	157.213	2.130	0	30	AEAC	in-vitro
CNc1ccc2c(c1)NCCC2	71451755	NEMHOBULGQBLDM-UHFFFAOYSA-N	162.236	2.086	0	30	AEAC	
CC(C)(C)c1cc[nH]c1	104585436	NHYJULRDUCGYHO-UHFFFAOYSA-N	123.199	2.312	0	30	AEAC	
C[Si]1(C)CCC(=O)CC1	195801151	YJWAMCPLZPXFCB-UHFFFAOYSA-N	142.274	2.058	0	30	AEAC	
CSC(=N)NCc1ccc(F)cc1	238401278	JYBVUQWDXFHXLI-UHFFFAOYSA-N	198.266	2.213	0	30	AEAC	
Nc1cccc(C(F)(F)CF)c1	950757185	FMKMNSHYFPKXHP-UHFFFAOYSA-N	175.153	2.330	0	30	AEAC	
c1csc(C[C@@H]2CCCN2)c1	11630844	QESLZSQKJUJIJX-QMMMGPOBSA-N	167.277	2.043	0	30	AEAC	
C/C=C\c1cccc(C)n1	39050102	MQXVXWCUFWOEAG-HYXAFXHYSA-N	133.194	2.423	0	30	AEAC	
CC[C@@H](CC(=O)O)CC(F)(F)F	82718937	ZDFPCPUBMRANBV-YFKPBYRVSA-N	184.157	2.440	0	30	AEAC	
CC1(C)COc2cc(O)ccc21	113474563	KNDBEMPTKKKYOJ-UHFFFAOYSA-N	164.204	2.062	0	30	AEAC	
O=C(O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	257084850	ONBQOCZVFSXWQW-OEZYJKACSA-N	180.247	2.143	0	30	AEAC	
CC12CCC(CC1)N=N2	5765999	LXFPVYRCXCVOHN-UHFFFAOYSA-N	124.187	2.154	0	30	AEAC	
Cc1cc([C@@H](C)N)cs1	78677521	LHRQYAFYBUFYBN-ZCFIWIBFSA-N	141.239	2.076	0	30	AEAC	
O[C@H](c1ccccc1F)C(F)F	83119759	BXVALZSTVIPGEJ-SSDOTTSWSA-N	176.137	2.124	0	30	AEAC	
CC(C)[C@@H]1CC[C@@H]2C=C[C@H]1O2	140785182	IHFIODBWVMPZAL-KXUCPTDWSA-N	152.237	2.376	0	30	AEAC	
C[C@H]1CCCCCC1=O	43650069	FDMAFOTXGNYBFG-ZETCQYMHSA-N	126.199	2.156	0	30	AEAC	in-vitro
CCc1cccc(N)c1C	44857556	GDJLLPTUSIUMOM-UHFFFAOYSA-N	135.210	2.140	0	30	AEAC	
CC[C@@H](N)c1csc(C)c1	74342641	RISLJFHZZNCFNM-MRVPVSSYSA-N	155.266	2.466	0	30	AEAC	
Nc1ccc(N2C[C@H]3CC[C@H]2C3)cc1	101618656	YJFOBEWVVJIYKY-CABZTGNLSA-N	188.274	2.258	0	30	AEAC	in-vitro
CCN[C@@H](C)c1cc(Cl)ccn1	202891394	VIQHMMCGBCOZNS-ZETCQYMHSA-N	184.670	2.406	0	30	AEAC	
Cc1cc(C)n2nc(C3CC3)cc2n1	165518	RSCKIUXONMRIRD-UHFFFAOYSA-N	187.246	2.224	0	30	AEAC	
CCCC(=O)c1cccc2c1OCO2	59451254	XPQDNFHKHQKXQN-UHFFFAOYSA-N	192.214	2.398	0	30	AEAC	
C[C@]1(C(=O)O)CCCC(F)(F)C1	214172929	DWCCZXXOFXTRGQ-ZETCQYMHSA-N	178.178	2.287	0	30	AEAC	
C[C@@H](O)c1ccc([Si](C)(C)C)cc1	238388878	OXDHNJKICPOXOH-SECBINFHSA-N	194.350	2.285	0	30	AEAC	
CCOC1CCC(C(C)=O)CC1	701165174	CWIABDLQRFNULR-UHFFFAOYSA-N	170.252	2.171	0	30	AEAC	
CCCCCC[C@@H](F)C(=O)O	34291450	SASJUHYALINSSV-SSDOTTSWSA-N	162.204	2.380	0	30	AEAC	
CC(=O)N(c1ccccc1)C(F)F	39125881	LKRRTMUGOBEIFU-UHFFFAOYSA-N	185.173	2.262	0	30	AEAC	
O=C1CC2(CCC2)C12CCC2	196844431	XWCLNTXDJKIEGH-UHFFFAOYSA-N	150.221	2.300	0	30	AEAC	
CC1(C)O[C@@H]1OCc1ccccc1	604936613	APKNHOUYLVBIDO-JTQLQIEISA-N	178.231	2.338	0	30	AEAC	
O=COc1ccc2ccccc2c1	1995077	ZSFLPNDWUWXOGM-UHFFFAOYSA-N	172.183	2.375	0	30	AEAC	
CCC(=O)c1occc1C	5818744	VMZSEQYQURLQCV-UHFFFAOYSA-N	138.166	2.181	0	30	AEAC	
CC/C=C\CCOC(=O)OC	31351713	BLOXMGXSDAAJGX-PLNGDYQASA-N	158.197	2.126	0	30	AEAC	in-vitro
CC[C@H](C)[S@@](=O)c1ccccc1O	32187774	KLUNSPLUTMVXKI-SDBXPKJASA-N	198.287	2.298	0	30	AEAC	
CC(C)c1cc(Cl)nc(N(C)C)n1	40887695	XWPZRYPBAHYNBP-UHFFFAOYSA-N	199.685	2.319	0	30	AEAC	in-vitro
CCC1=C(Br)C1	77050359	STABUUDPOPCQLC-UHFFFAOYSA-N	147.015	2.449	0	30	AEAC	
C[C@H](N)[C@@H]1CCCC[C@@H]1C	227201361	KLYXVEVQBRCEKX-XHNCKOQMSA-N	141.258	2.160	0	30	AEAC	
CNc1ccc(C(C)=O)cc1C	39071373	CBFKTHWERVXZBL-UHFFFAOYSA-N	163.220	2.239	0	30	AEAC	
CC(C)N[C@H]1CCC[C@H]1C	70826767	ODAOCOYYEIRELX-BDAKNGLRSA-N	141.258	2.173	0	30	AEAC	
CN[C@H](C)[C@@H](C)c1ccccc1	75545881	VLCNEVLBEFFUMR-NXEZZACHSA-N	163.264	2.398	0	30	AEAC	in-vitro
CO[C@H](C)C(=O)Cc1cccc(C)c1	86574518	CHAFLVGZAZNVBP-SNVBAGLBSA-N	192.258	2.142	0	30	AEAC	
C[C@@H]1CN[C@H](c2ccccc2)C1	3705296	OVCVERGEPCICMG-ONGXEEELSA-N	161.248	2.357	0	30	AEAC	in-vitro
CCN1Cc2ccccc2CN1CC	21995262	WCXGUIVSDUFCNY-UHFFFAOYSA-N	190.290	2.259	0	30	AEAC	
CCCCCC[C@H](CF)NC(C)=O	39128534	CZQJRTYZAPPVTD-SNVBAGLBSA-N	189.274	2.431	0	30	AEAC	
C[C@H]1NCCc2c(F)cccc21	50682639	IZFOXXDHUSYAHZ-SSDOTTSWSA-N	165.211	2.032	0	30	AEAC	
CC(C)[C@H](O)Cc1ccsc1	53783990	LFGRFMUSEKTIBN-SECBINFHSA-N	170.277	2.308	0	30	AEAC	
Cc1cc(C2CCOCC2)ccc1N	66354670	CVHHFBNIHGNLKQ-UHFFFAOYSA-N	191.274	2.471	0	30	AEAC	
CO[C@@H](C)[C@H](C)NCc1ccccc1	95942438	NYOVNDDKJJBZGQ-QWRGUYRKSA-N	193.290	2.200	0	30	AEAC	in-vitro
COc1ccc2c(c1)CC(C)(C)[C@H]2O	34061189	LTZDOFUSNTZXAB-NSHDSACASA-N	192.258	2.311	0	30	AEAC	
CN[C@H]1CCCCC1(C)C	78730761	OEZSPPHTMUCRPH-QMMMGPOBSA-N	141.258	2.175	0	30	AEAC	
O[C@H]1CCc2sc(Cl)cc21	79112652	SLOHUYPTDZQHLC-YFKPBYRVSA-N	174.652	2.381	0	30	AEAC	
CCN[C@H](C)c1ccc(Cl)cn1	87286252	JPTPELFZMIAWNJ-SSDOTTSWSA-N	184.670	2.406	0	30	AEAC	
COc1cccc(C)c1[C@H](C)N	95938071	CEOUGENUEZLTRB-QMMMGPOBSA-N	165.236	2.023	0	30	AEAC	
NCc1cccc2ccc(F)cc12	108265807	AAGPXZGKWZANNX-UHFFFAOYSA-N	175.206	2.438	0	30	AEAC	
NC1(c2ccccc2)CC(F)(F)C1	216718501	OOEXLKOSNFZYTC-UHFFFAOYSA-N	183.201	2.270	0	30	AEAC	in-vitro
O[C@H]1CCC2(CCCC2)C1	238724146	RWVAHZMFOQOBOU-QMMMGPOBSA-N	140.226	2.092	0	30	AEAC	
CN[C@H](C)CCC=C(C)C	1683250	XVQUOJBERHHONY-SECBINFHSA-N	141.258	2.341	0	30	AEAC	world
CC(=O)c1ccn2ccccc12	34346531	IRTQWWHBDXZDOW-UHFFFAOYSA-N	159.188	2.142	0	30	AEAC	
CCc1nc(S)sc1C	70598321	MOZAVBNQQPUPNA-UHFFFAOYSA-N	159.279	2.303	0	30	AEAC	
COC(=O)CCC[C@@H]1CCCC(=O)C1	142815251	DFDHVTJVRXUPRT-VIFPVBQESA-N	198.262	2.089	0	30	AEAC	in-vitro
NCc1cccc2cccc(F)c12	212008665	VMJLSSOEYJGYIT-UHFFFAOYSA-N	175.206	2.438	0	30	AEAC	
C[C@@H](c1ccccc1)N1CCCC1=O	5368725	NEGMKRHJNDHTOS-JTQLQIEISA-N	189.258	2.370	0	30	AEAC	
Cc1ccc([C@@H](C)NO)cc1	19728772	PTHHUSZDEHGAJD-MRVPVSSYSA-N	151.209	2.035	0	30	AEAC	
C[C@@H](CN)SCc1ccccc1	34329953	OXAHKDSMEQAHBZ-VIFPVBQESA-N	181.304	2.267	0	30	AEAC	
O=C(O)c1ccc(C2CC2)c(F)c1	52886458	XEHFMFDBQWLSLF-UHFFFAOYSA-N	180.178	2.401	0	30	AEAC	
CC1(C)COc2cccc(O)c21	91691267	IWWTWTAMCFPVEX-UHFFFAOYSA-N	164.204	2.062	0	30	AEAC	
FC(Cl)(Cl)Br	100424356	ARBYBCHKMDUXNE-UHFFFAOYSA-N	181.819	2.440	0	30	AEAC	
CC(C)[C@@H]1CCC(C)(C)OC1=O	5761195	FWUVBKJRLSFCQW-QMMMGPOBSA-N	170.252	2.374	0	30	AEAC	
C/C=C/CCCC(C)=O	33841517	FPXPWFLCGOFSTQ-ONEGZZNKSA-N	126.199	2.322	0	30	AEAC	
Fc1ccc2c(c1)NCCN2C1CC1	87262008	BWUHTYKQMMZEMF-UHFFFAOYSA-N	192.237	2.220	0	30	AEAC	in-vitro
Cc1cc(NN)c(Cl)cc1F	90613144	FGKZGDZIOTXUBQ-UHFFFAOYSA-N	174.606	2.073	0	30	AEAC	
Cc1c(N)c(C=O)cc(Cl)c1F	220587126	CGJVGGLQEGBQAR-UHFFFAOYSA-N	187.601	2.182	0	30	AEAC	
CC[C@H](C)COC(=S)S	5924787	YGKSLABRXAPYTI-YFKPBYRVSA-N	164.295	2.264	0	30	AEAC	
CCCO[C@@H]1CCCC[C@@H]1C(=O)O	62762671	VVPDCBWGYNXPEG-DTWKUNHWSA-N	186.251	2.056	0	30	AEAC	
CC[S@](=N)(=O)C1CCCCC1	536957532	HNVJQUHPMNHIAD-NSHDSACASA-N	175.297	2.386	0	30	AEAC	
C[Si](C)(C)C[C@H]1CC=C1C(=O)O	2265347439	VMOBPJKOIUDUJM-SSDOTTSWSA-N	184.311	2.356	0	30	AEAC	
CC(C)[C@@H]1CC[C@]1(C)CCO	34301290	VEYBWBGBVCPVOB-VHSXEESVSA-N	156.269	2.441	0	30	AEAC	
CC1(C)C[C@H](n2cccn2)C(C)(C)O1	98210224	OJOYIFJAHKTWEL-VIFPVBQESA-N	194.278	2.402	0	30	AEAC	in-vitro
O=C(O)c1cccc(F)c1C(F)F	213442728	JOLXAWVXOAEIAY-UHFFFAOYSA-N	190.120	2.462	0	30	AEAC	
C[C@H]1CCCC[C@@H]1N1CCC(=O)CC1	19519190	NFECKELWIGFNAJ-JQWIXIFHSA-N	195.306	2.230	0	30	AEAC	
NC[C@@H]1CCCCC12CCC2	107398643	VBOVSEFZYTYEDN-VIFPVBQESA-N	153.269	2.306	0	30	AEAC	
CCOC(=O)[C@H]1C[C@]1(C)[B-](F)(F)F	217558672	NXGJWIVVJMRWNO-VDTYLAMSSA-N	194.969	2.177	0	30	AEAC	
C[C@@H]1CC[C@H](N)Cc2ccccc21	757069737	RSPMSUKGMDPSPN-KOLCDFICSA-N	175.275	2.454	0	30	AEAC	
Cc1ccc(C[C@H](C)N)cc1C	2019137	ZSZUWPRERIPUBM-JTQLQIEISA-N	163.264	2.193	0	30	AEAC	
C[C@@H](C(=O)O)c1c[nH]c2ccccc12	14592126	WNVIEMRKZPPPOJ-SSDOTTSWSA-N	189.214	2.356	0	30	AEAC	
Cc1ccc(C(=O)CF)cc1	39054756	QONKFRZSIAEDNP-UHFFFAOYSA-N	152.168	2.147	0	30	AEAC	
C[C@H]1CCC(C)(C)CC1=O	114921224	OITMBHSFQBJCFN-ZETCQYMHSA-N	140.226	2.402	0	30	AEAC	
c1ccc2c3nc(cc2c1)O3	142710141	MQKBYHYZTGCXLW-UHFFFAOYSA-N	143.145	2.341	0	30	AEAC	
c1ccc(NCc2ncc[nH]2)cc1	37483141	LKTOVFRMNAMQMZ-UHFFFAOYSA-N	173.219	2.022	0	30	AEAC	
C[C@]12C=C[C@@H](N)C[C@@H]1CCCC2	143875480	IAQJHTQLRTUUKN-AXFHLTTASA-N	165.280	2.470	0	30	AEAC	
C[C@@]1(C#N)C=CCCC1	33822526	XMYDLIADJCDVCR-MRVPVSSYSA-N	121.183	2.256	0	30	AEAC	
c1ccc([C@@H]2C[C@@H]3CNC[C@@H]32)cc1	34411007	ZEICVRUUVHTYRQ-WOPDTQHZSA-N	173.259	2.010	0	30	AEAC	
CC[C@H](OCCN)c1ccccc1	72220032	IUNSHSLDGLFMEQ-NSHDSACASA-N	179.263	2.113	0	30	AEAC	
Cc1cc2c(c(C)c1O)CCC2=O	2576275	OKIKFEXJASMAOW-UHFFFAOYSA-N	176.215	2.138	0	30	AEAC	
C[C@@H]1C[C@]1(C(=O)O)c1cccs1	76606819	GRFWHJWJLGGMAR-HZGVNTEJSA-N	182.244	2.110	0	30	AEAC	
CCC[C@@H]1CCC[C@@H]1CN	87939752	RLINEUMGGGQCKP-RKDXNWHRSA-N	141.258	2.162	0	30	AEAC	
F[C@@]1(c2ccccc2)CCCNC1	107126981	SYJZOHYZJAZLGQ-NSHDSACASA-N	179.238	2.235	0	30	AEAC	
CSc1cc(SC)nc(C)n1	114513984	HABRRTOHXWENAU-UHFFFAOYSA-N	186.305	2.229	0	30	AEAC	
OC[C@H](CC(F)F)c1ccccc1	693994314	ALPPKSBVKMONGM-VIFPVBQESA-N	186.201	2.418	0	30	AEAC	
CC(C)NCc1cc(C2CC2)on1	58510180	YPEIRWHGZDKSGH-UHFFFAOYSA-N	180.251	2.050	0	30	AEAC	
CC(C)C1=C[C@@H]2CCC(=O)[C@@H]12	100264563	DBPQQBNBFAKHEE-OIBJUYFYSA-N	150.221	2.178	0	30	AEAC	
C=C(Cl)C(=O)OCCCC	5513974	JJFAJTXZGDAWTR-UHFFFAOYSA-N	162.616	2.082	0	30	AEAC	
C[C@H](N)c1nc2c(s1)C[C@H](C)CC2	11567750	LVFYXTBQIWFXSH-RQJHMYQMSA-N	196.319	2.288	0	30	AEAC	
CC(=O)SCc1ccccc1	15204646	XQLIUJWBXPIGCB-UHFFFAOYSA-N	166.245	2.466	0	30	AEAC	
CC(C)[C@@]12C=C[C@@H]1CCC2=O	39103007	LVDWTCXSQGLTJD-WPRPVWTQSA-N	150.221	2.178	0	30	AEAC	
FC(F)(F)c1cnc2cccnc2n1	39117469	NBMBZRXXZRBDID-UHFFFAOYSA-N	199.135	2.044	0	30	AEAC	
CCc1noc(CC)c1CC	39123959	IGNKURSSXVMQIO-UHFFFAOYSA-N	153.225	2.362	0	30	AEAC	
C1=CC2=C3OC=CN3C(=C1)O2	100210557	ANJUCHMLZVAUQH-UHFFFAOYSA-N	147.133	1.400	0	30	AEAC	
C/C=C/[C@@H]1O[C@H](C)CC(C)(C)O1	4411363	KYIPJDJFXLVIDL-JKKBLNIGSA-N	170.252	2.493	0	30	AEAC	
COc1ccc2c(c1)CC(C)(C)[C@@H]2O	34061190	LTZDOFUSNTZXAB-LLVKDONJSA-N	192.258	2.311	0	30	AEAC	
Cc1c(O)cc(F)c(F)c1C	39088771	IROZJIVUUWIDKB-UHFFFAOYSA-N	158.147	2.287	0	30	AEAC	
C1=Cc2cnoc2N=CS1	39112881	KAUHWLTUPGNARS-UHFFFAOYSA-N	152.178	2.052	0	30	AEAC	
O[C@H](C1=CCCC1)C(F)(F)F	50329157	UWQPWKGYWCLOQO-ZCFIWIBFSA-N	166.142	2.020	0	30	AEAC	in-vitro
c1cc2c(ccc3[nH]cnc32)cn1	95922877	LEAQMVWZJWRQJY-UHFFFAOYSA-N	169.187	2.111	0	30	AEAC	
COc1c(C)nc(C2CC2)nc1Cl	238854515	ODAZCJGPBUVQPU-UHFFFAOYSA-N	198.653	2.324	0	30	AEAC	in-vitro
CC(C)=C=C1[C@H](CO)C1(C)C	34437049	LAWHYRZTCYTLRU-VIFPVBQESA-N	152.237	2.126	0	30	AEAC	
O=C1CCCC[C@@H]1[C@H]1CCCCO1	39148028	LHFVBLSVRNCRIM-GXSJLCMTSA-N	182.263	2.315	0	30	AEAC	
CC[C@H](C)C(=O)[C@H]1C[C@@H]1C	86389154	CZLZHOIZWUAXFT-FXQIFTODSA-N	140.226	2.258	0	30	AEAC	
CCCc1cnc(C)c(C)n1	12153686	RHCYSZMTNWMCOO-UHFFFAOYSA-N	150.225	2.046	0	30	AEAC	endogenous,in-man
C[C@@H]1COc2ccccc21	25922166	YZDGROPVYQGZTK-SSDOTTSWSA-N	134.178	2.183	0	30	AEAC	
C[C@H]1CC=C[C@@H]1C	90375780	JOVGLRSLWFSVNB-BQBZGAKWSA-N	96.173	2.219	0	30	AEAC	
Cc1ccc(Cc2c[nH]cn2)cc1	95935457	GWDMTONTYFCTAJ-UHFFFAOYSA-N	172.231	2.309	0	30	AEAC	
Nc1c(Cl)cnc(Cl)c1F	2265378642	ZLPBJSIRTQUYPP-UHFFFAOYSA-N	180.997	2.110	0	30	AEAC	
CCc1cc(OC)cc(OC)c1	32162458	CDQDCHVJLUPXEF-UHFFFAOYSA-N	166.220	2.266	0	30	AEAC	
NCCc1cccc(C(F)F)c1	44373108	MWZFUQWJGJPEIA-UHFFFAOYSA-N	171.190	2.125	0	30	AEAC	
CCOC(=O)C1(C(C)(F)F)CCC1	261137134	NKCVUMWWJZNRHC-UHFFFAOYSA-N	192.205	2.375	0	30	AEAC	
CC1(C)CCC(C)(C)N1O	5447720	FDFVVBKRHGRRFY-UHFFFAOYSA-N	143.230	2.029	0	30	AEAC	
CC(C)OC(=O)CC(C)(C)C	5760690	JSMHPWIYMAUZPU-UHFFFAOYSA-N	158.241	2.374	0	30	AEAC	
CCOC(=O)c1c(N)cccc1CC	71261568	MWPJYTQDURTNEX-UHFFFAOYSA-N	193.246	2.008	0	30	AEAC	
c1ccc2c(c1)N1CCCCN2CC1	95922999	VNPXIMAKERROAW-UHFFFAOYSA-N	188.274	2.107	0	30	AEAC	
N[C@H]1C[C@H](c2ccccc2F)C1	238853725	KMTGLBZVAORERK-ZKCHVHJHSA-N	165.211	2.030	0	30	AEAC	
O=C1CCc2c(F)ccc(S)c21	1775937678	PWDOMZGBJVKAAL-UHFFFAOYSA-N	182.219	2.243	0	30	AEAC	
CCOC(=O)c1c(C)coc1C	405330	UKPBLUSMWYHMCH-UHFFFAOYSA-N	168.192	2.073	0	30	AEAC	
O=P1(c2ccccc2)CCCC1	32221443	JPSNHKXDQRWRHR-UHFFFAOYSA-N	180.187	2.469	0	30	AEAC	
Nc1ccc2oc(Cl)nc2c1	95930431	CIXLYYSHJSGTHD-UHFFFAOYSA-N	168.583	2.063	0	30	AEAC	
CC(C)(C)OC(=O)N1CC[C@H]2C[C@H]2C1	238136547	FOPVHPXCOOUMKS-IUCAKERBSA-N	197.278	2.263	0	30	AEAC	
FC(F)(F)C1(c2cc[nH]n2)CCC1	2265385199	PAFZCSOCPNYDOV-UHFFFAOYSA-N	190.168	2.394	0	30	AEAC	
c1cc2sccc2o1	113330476	ONCNIMLKGZSAJT-UHFFFAOYSA-N	124.164	2.494	0	30	AEAC	
Cc1cc(C)cc(C(F)(F)CN)c1	131744778	UOOFBGSTTQBBRC-UHFFFAOYSA-N	185.217	2.354	0	30	AEAC	
C1CCC2(CC1)CCO2	1684186	LXIMXSJHBZZOKU-UHFFFAOYSA-N	126.199	2.110	0	30	AEAC	
CC[C@H](NC)c1ccccc1OC	1999384	AQJWUFYHPCPVOG-JTQLQIEISA-N	179.263	2.366	0	30	AEAC	in-man
Clc1ncc2[nH]cc(Cl)c2n1	238571713	QEDPTZLLAYUIKD-UHFFFAOYSA-N	188.017	2.265	0	30	AEAC	
COC(=O)C/C=C/C(C)(C)C	687678164	JXTGLLKAOIUVMJ-FNORWQNLSA-N	156.225	2.152	0	30	AEAC	
C[C@]1(c2ccc(C(=O)O)cc2)CCO1	725343658	DWOWITIOSKALHB-LLVKDONJSA-N	192.214	2.020	0	30	AEAC	
Cc1c(C(=O)O)ccc2c1O[C@@H](C)C2	15446027	ARAIFRUQLOJKNN-LURJTMIESA-N	192.214	2.017	0	30	AEAC	
N[C@@H]1CCC[C@@H]1Oc1ccccc1F	23070214	FJVNCQVAONNZJP-KOLCDFICSA-N	195.237	2.084	0	30	AEAC	
C[C@@H](O)c1cccc2ccncc12	82778259	XJHWVKVPOQCBOW-MRVPVSSYSA-N	173.215	2.288	0	30	AEAC	
C[C@@H]1CCN2C[C@H](C)C[C@H]2C1	256070529	TYIFLUUZNXGYBE-OPRDCNLKSA-N	153.269	2.127	0	30	AEAC	
CCOP1OCC(C)(C)CO1	2004528	CNAJZRQKQRDTJQ-UHFFFAOYSA-N	178.168	2.323	0	30	AEAC	
CC(C)(C)O[C@@H]1CCCC[C@@H]1O	5353784	ZJLNOFGIRHSFLR-DTWKUNHWSA-N	172.268	2.105	0	30	AEAC	
O=C1CC[C@H](CC2CCCCC2)N1	32228270	KLRBTOVJAIAXOI-SNVBAGLBSA-N	181.279	2.235	0	30	AEAC	
CC(C)c1n[nH]c(C(C)C)n1	38843598	GBXKHQMLNCTDEG-UHFFFAOYSA-N	153.229	2.052	0	30	AEAC	in-vitro
Cc1cc(C)c2c(c1)NC(=O)[C@@H](C)O2	38885084	WSXYIJZRPSSMDX-MRVPVSSYSA-N	191.230	2.023	0	30	AEAC	
CC(C)(C)/C=C/CC(=O)O	77943682	PTNIOOAGCXCAKB-GQCTYLIASA-N	142.198	2.063	0	30	AEAC	
Clc1cccc2oncc12	95830891	KIDRAJFMFLDKDJ-UHFFFAOYSA-N	153.568	2.481	0	30	AEAC	
CC(C)[C@]12C=C[C@@H]1CCC2=O	39103008	LVDWTCXSQGLTJD-WCBMZHEXSA-N	150.221	2.178	0	30	AEAC	
Fc1nc(Br)cs1	72193260	QLALGPKAXVTOQE-UHFFFAOYSA-N	182.017	2.045	0	30	AEAC	
CC(=O)c1ccc(Cl)c(C)n1	95768884	MVANOOSQRMJBMG-UHFFFAOYSA-N	169.611	2.246	0	30	AEAC	
CCc1ccc(O)s1	103628078	HHCLPTMQUBNPSW-UHFFFAOYSA-N	128.196	2.016	0	30	AEAC	
Cc1cc2cc(Cl)ccc2c(=O)[nH]1	125314407	OXPZPHUCENEDBV-UHFFFAOYSA-N	193.633	2.490	0	30	AEAC	
Fc1ccccc1C1=CCNCC1	19811363	HIZOTHLNNPXFHY-UHFFFAOYSA-N	177.222	2.202	0	30	AEAC	in-vitro
CCC1(CC)CCCN1C(C)=O	39072505	GGNLJSKYDFIDNE-UHFFFAOYSA-N	169.268	2.188	0	30	AEAC	
C[C@H]1CCc2ncccc2C1	39188359	AXVNAAQHRKISQI-QMMMGPOBSA-N	147.221	2.206	0	30	AEAC	
CCC1(COc2ccccc2)COC1	95829861	JUXZNIDKDPLYBY-UHFFFAOYSA-N	192.258	2.492	0	30	AEAC	
OC(Cl)(Cl)c1ccccc1	2023005	DFTKKYALBJHNLT-UHFFFAOYSA-N	177.030	2.267	0	30	AEAC	in-vitro
CC(C)(C(N)=S)c1ccccc1	62772656	VLQJIACSHPWLGU-UHFFFAOYSA-N	179.288	2.250	0	30	AEAC	in-vitro
CCc1cccc(F)c1O	95711272	HNPHERAECSZVSH-UHFFFAOYSA-N	140.157	2.094	0	30	AEAC	
CC1(C)C[C@@]1(C)Cl	96328015	CKBYOLOYXJPWBW-ZCFIWIBFSA-N	118.607	2.414	0	30	AEAC	
CCC(=O)[C@@H]1C[C@H](C)O[C@H](C)C1	685945780	ZYJGYHONZMLCIN-BRPSZJMVSA-N	170.252	2.169	0	30	AEAC	
CC[C@H](N)Cn1ccc2ccccc21	58014615	OFPWLJSJUHIBSQ-NSHDSACASA-N	188.274	2.379	0	30	AEAC	
C1=C[C@H](c2ccccc2)CCN1	100354450	RKNSEUIPTUHGHN-NSHDSACASA-N	159.232	2.277	0	30	AEAC	
CC=CP(C)(C)=O	2265347422	UQADIYVNLSOAKN-UHFFFAOYSA-N	118.116	2.143	0	30	AEAC	
CC(C)(C)c1cc(N)ccc1C(=O)O	4087067	RSPYJDURVRGFGT-UHFFFAOYSA-N	193.246	2.265	0	30	AEAC	
Cc1cnc(C)n1C(C)C	22000754	RZIAPUVRYIEXHV-UHFFFAOYSA-N	138.214	2.081	0	30	AEAC	
CC1=NC(C)(C)N(O)C(C)(C)C1	34577031	JRGCKMZUGOWOJJ-UHFFFAOYSA-N	170.256	2.057	0	30	AEAC	
FCc1cccnc1Cl	37593978	NNQYAHAIOMWJDL-UHFFFAOYSA-N	145.564	2.205	0	30	AEAC	
CC(=O)c1ccc(C)c(C)c1N	39071486	RTRNHUHAYOMEAZ-UHFFFAOYSA-N	163.220	2.088	0	30	AEAC	
CN[C@H](C)[C@H](C)c1ccccc1	75545884	VLCNEVLBEFFUMR-VHSXEESVSA-N	163.264	2.398	0	30	AEAC	in-vitro
CNc1ccc(Cl)nc1Cl	95935270	XSFAEFGHBXRXHX-UHFFFAOYSA-N	177.034	2.430	0	30	AEAC	
CCn1ccc2nc(Cl)ncc21	575625256	PGEOPAASGKDZMM-UHFFFAOYSA-N	181.626	2.105	0	30	AEAC	
COc1ccc(Cc2cnc[nH]2)cc1	32145675	ZJIHGPSTWADKHO-UHFFFAOYSA-N	188.230	2.009	0	30	AEAC	
C[C@H](N)c1ccc(-c2cncnc2)cc1	52886560	AEJFWHRDKIKKDQ-VIFPVBQESA-N	199.257	2.163	0	30	AEAC	in-vitro
CCC(CC)c1cc(C)nnc1N	71624557	GEEUQWPIJTZAQY-UHFFFAOYSA-N	179.267	2.271	0	30	AEAC	
Cc1cccc(C2(CN)CC2)c1C	84444175	FPVGXIVYMWPMQB-UHFFFAOYSA-N	175.275	2.294	0	30	AEAC	
CC1([C@@H](N)c2cncc(F)c2)CC1	87550505	YXQLVUOVQHHHGI-VIFPVBQESA-N	180.226	2.021	0	30	AEAC	
CCSc1cccc(CC(=O)O)c1	95348084	YCNSIAMNVFIXRR-UHFFFAOYSA-N	196.271	2.426	0	30	AEAC	
CC(C)[C@@H]1N[C@H]1c1ccccc1	199486482	FBPLCKGWKGGAQI-QWRGUYRKSA-N	161.248	2.356	0	30	AEAC	
COC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21	267330312	VFUFLBSJNLHZJW-MFDAYCCISA-N	194.274	2.232	0	30	AEAC	
CC(C)=CC[C@H](C)[C@@H](C)O	6020452	AWYGYJMZAKVOQO-DTWKUNHWSA-N	142.242	2.360	0	30	AEAC	
Cc1cccnc1[C@H](N)C(C)(C)C	52232266	YYCWWTRKRRLKER-JTQLQIEISA-N	178.279	2.436	0	30	AEAC	
Cn1c(Cl)nc2cccc(F)c21	107172444	BQEWRZHKPZPFPV-UHFFFAOYSA-N	184.601	2.366	0	30	AEAC	in-vitro
CCO[C@H](C(=O)O)C1CCCCC1	147870224	QOLYWZBRASBMKV-VIFPVBQESA-N	186.251	2.056	0	30	AEAC	
Cc1ccc(N)c(F)c1C	75926509	VUPJPBBWVKXVQA-UHFFFAOYSA-N	139.173	2.025	0	30	AEAC	
Cc1ccc([C@H]2CCN2)cc1	78677995	CUTBEUSBJJIHHV-SNVBAGLBSA-N	147.221	2.029	0	30	AEAC	
FCCOc1ccc(Cl)nc1	87779158	FVULHHWBGORUIB-UHFFFAOYSA-N	175.590	2.083	0	30	AEAC	
C1=COc2nc3ccccc3n2C=C1	95923111	AVUWWDJEFGMBIH-UHFFFAOYSA-N	184.198	2.413	0	30	AEAC	
O=C1CCC[C@H]1Oc1ccccc1	98188822	BLJQDYYIDRRVOZ-LLVKDONJSA-N	176.215	2.187	0	30	AEAC	
Fc1c(Cl)ccc2c1CNCC2	126183584	NHVIQJQMPKZQOJ-UHFFFAOYSA-N	185.629	2.125	0	30	AEAC	
CCOC(=O)C1=C(N)CCCCCC1	146476099	XGYIXAJQXKVEPM-UHFFFAOYSA-N	197.278	2.117	0	30	AEAC	
CC(C)(C)CNCc1ccncc1F	648435648	AZQALFMJXAJJGE-UHFFFAOYSA-N	196.269	2.356	0	30	AEAC	
Cn1ccc(C(=O)CCC(C)(C)C)n1	39075080	FDLZEIPHDINNQT-UHFFFAOYSA-N	194.278	2.429	0	30	AEAC	
CCCC[C@H](O)C(F)(F)F	43368010	XEFMITHAWQJMRT-YFKPBYRVSA-N	156.147	2.100	0	30	AEAC	
CC1(CN)CCCCCC1	78725052	UAUZBQBZKWBDDW-UHFFFAOYSA-N	141.258	2.306	0	30	AEAC	in-vitro
Cc1cc(Cl)nc(N(C)C(C)C)n1	142249238	KAUYTFUEVYGORL-UHFFFAOYSA-N	199.685	2.283	0	30	AEAC	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	257157201	PLPOOSRONAYTQI-MQIGXGKASA-N	180.247	2.143	0	30	AEAC	
Fc1ccc2c(c1)CC(=S)N2	21990038	VCKVKQRAZHSKQY-UHFFFAOYSA-N	167.208	2.121	0	30	AEAC	
CCN[C@H](C)Cc1cccc(F)c1	37992898	CKPWHLGHHXSVJI-SECBINFHSA-N	181.254	2.366	0	30	AEAC	
O=C(O)C1(Sc2ccccc2)CC1	39233629	SQWFYQUQRYDWTA-UHFFFAOYSA-N	194.255	2.396	0	30	AEAC	in-vitro
Clc1cccc(N[C@H]2CCNC2)c1	83137914	GFHCSIJCLZAWKC-JTQLQIEISA-N	196.681	2.114	0	30	AEAC	in-vitro
C[C@H]1c2ccccc2CCN1C	32189039	ANEGOXNGPXRGPY-VIFPVBQESA-N	161.248	2.236	0	30	AEAC	
NCC[C@@H]1CCCCC12CC2	82407200	WKTDKFYLKZJQNV-VIFPVBQESA-N	153.269	2.306	0	30	AEAC	
Cn1ccc([C@@H](N)CCC(C)(C)C)n1	83573227	DHLZMDWIOFGVRR-VIFPVBQESA-N	195.310	2.246	0	30	AEAC	in-vitro
CC/C=C\CCOC(=O)C1CC1	96331732	AQALQDMWXUIMHX-ARJAWSKDSA-N	168.236	2.296	0	30	AEAC	
CC(C)c1ncsc1C=O	38220311	CUMFTMHDINTVBT-UHFFFAOYSA-N	155.222	2.079	0	30	AEAC	
CC1(C)CC(=O)C1(C)C	38892350	FLWOPBVTWAAMFT-UHFFFAOYSA-N	126.199	2.012	0	30	AEAC	
O[C@@H]1CC[C@H](c2ccccc2)C1	1711940	UNJYZTUGOGDRPP-WDEREUQCSA-N	162.232	2.315	0	30	AEAC	
COc1cccc([C@H]2C[C@H](C)CN2)c1	3704283	QOAKBLCGJMYVEY-JOYOIKCWSA-N	191.274	2.366	0	30	AEAC	in-vitro
CSCCN(C(C)C)C(C)C	34164342	LTZXYLOWXWDULT-UHFFFAOYSA-N	175.341	2.468	0	30	AEAC	
C1=Cc2c1ncc1ccoc21	39051131	NHLLYSDVHUMHQT-UHFFFAOYSA-N	143.145	2.312	0	30	AEAC	
C[C@H](O)c1cccc2cnccc12	58836593	SZJPIBMCTCQMAE-QMMMGPOBSA-N	173.215	2.288	0	30	AEAC	
C[C@@H]1CNCC[C@@H](c2ccccc2)O1	725241373	PDSREWBLTAMGGF-PWSUYJOCSA-N	191.274	2.126	0	30	AEAC	
Oc1cccnc1Cc1ccccc1	212958	HCYPLVRCMKMBOZ-UHFFFAOYSA-N	185.226	2.378	0	30	AEAC	
CC(=O)c1cc2cccnc2s1	1555971	YOBUDWFAWJYHQF-UHFFFAOYSA-N	177.228	2.499	0	30	AEAC	
CN(C#N)c1ccc(Cl)cc1	33807857	ZGJPDKIQHSZVFP-UHFFFAOYSA-N	166.611	2.257	0	30	AEAC	
CCCC[C@@H](N)CCC	37408560	PSBKYMODPYHLAW-QMMMGPOBSA-N	129.247	2.304	0	30	AEAC	in-vitro
CCc1cc(C)cc(C)c1CO	39120378	YWBUHVWYYLXBHY-UHFFFAOYSA-N	164.248	2.358	0	30	AEAC	
COc1cccc2oc(O)cc12	39136437	CXNBXGKMWQADMU-UHFFFAOYSA-N	164.160	2.147	0	30	AEAC	
Cc1cccc(-n2ncc(N)c2C)c1	48218401	XCAXHPPQMCPBLJ-UHFFFAOYSA-N	187.246	2.071	0	30	AEAC	
CCC[C@H]1CCC[C@@H]1CN	87939754	RLINEUMGGGQCKP-DTWKUNHWSA-N	141.258	2.162	0	30	AEAC	
CC1(C)C[C@]1(C)Cl	96328016	CKBYOLOYXJPWBW-LURJTMIESA-N	118.607	2.414	0	30	AEAC	
C[C@H]1CCC[C@@H]2CCCCN12	5376216	NVAZQVKYKZTHQP-UWVGGRQHSA-N	153.269	2.413	0	30	AEAC	in-vitro
FC(F)(F)COc1cccnc1	20282571	APIGBXXRWJDRLW-UHFFFAOYSA-N	177.125	2.023	0	30	AEAC	
CCCSC(=S)NCC	33650229	DHHZMMARLMPOOK-UHFFFAOYSA-N	163.311	2.024	0	30	AEAC	
CC[C@@]1(C(C)C)C[C@H]1C(=O)O	52126505	MUYNQIMRFSKCFT-CBAPKCEASA-N	156.225	2.143	0	30	AEAC	
CNC[C@@H](C)c1ccc(F)cc1F	82588097	JUMXCTBFUADEQE-SSDOTTSWSA-N	185.217	2.288	0	30	AEAC	
Cc1cc(CCCC(=O)O)ccc1O	84454660	BOUYMWYIMGILPE-UHFFFAOYSA-N	194.230	2.108	0	30	AEAC	
O=C(O)[C@@H]1CCCC[C@@H]1C1CC1	87926500	ZXHSRQGZABKQQZ-RKDXNWHRSA-N	168.236	2.287	0	30	AEAC	
C[C@@H]1CCc2cc(N)ccc2C1	212120047	MXJIZXNZOJZPMH-MRVPVSSYSA-N	161.248	2.394	0	30	AEAC	
CCCCCC[C@H](F)C(=O)O	34291448	SASJUHYALINSSV-ZETCQYMHSA-N	162.204	2.380	0	30	AEAC	
C=CC=C(Cl)Cl	95831835	PDKAXHLOFWCWIH-UHFFFAOYSA-N	122.982	2.491	0	30	AEAC	
O=c1[nH]sc2c(Cl)cccc12	196632097	ACUCQMXQTYCCHN-UHFFFAOYSA-N	185.635	2.243	0	30	AEAC	
COc1cc(C(=O)O)ccc1C1CC1	204862657	PSBPFWYAIDBDKM-UHFFFAOYSA-N	192.214	2.271	0	30	AEAC	
CC(C)[C@H]1CC[C@H](C)CC(=O)O1	1850048	GGAXPLCKKANQED-DTWKUNHWSA-N	170.252	2.374	0	30	AEAC	endogenous,in-man
CC1=CC=CC=C(C)O1	32146350	SFVUIUUSVAMYPP-UHFFFAOYSA-N	122.167	2.380	0	30	AEAC	
Cc1c(C(=O)O)cc(C(C)C)n1C	77268912	YOCPFOLAKBFBKK-UHFFFAOYSA-N	181.235	2.155	0	30	AEAC	
Cc1nn(-c2ccccc2)c(N)c1C	8548573	PUAVVYSZRNWCGP-UHFFFAOYSA-N	187.246	2.071	0	30	AEAC	
C[C@H]1CCc2nc([C@H](C)N)sc2C1	11567751	LVFYXTBQIWFXSH-BQBZGAKWSA-N	196.319	2.288	0	30	AEAC	
C1CCC(C[C@H]2CCCN2)C1	19386262	HSZUSXHQWZXWGL-SNVBAGLBSA-N	153.269	2.319	0	30	AEAC	
Cc1oc2ccccc2c1CN	39136508	VYVCIEFMHJNPEU-UHFFFAOYSA-N	161.204	2.200	0	30	AEAC	in-vitro
OC[C@@H]1CCCCc2ccccc21	84348483	YTBDVHKKNMOOLZ-NSHDSACASA-N	176.259	2.489	0	30	AEAC	
C[C@H]1C(=O)C[C@@H]2C(=C1O)C2(C)C	223656239	USBSXTMWDLDVOF-NTSWFWBYSA-N	166.220	2.063	0	30	AEAC	
Fc1ccc(Cl)c2cn[nH]c12	14986091	CFAUCJBWYPTFBJ-UHFFFAOYSA-N	170.574	2.355	0	30	AEAC	in-vitro
O=C(O)[C@@H](F)CC1CCCCC1	83823126	GBRVBBDXMLRPCC-QMMMGPOBSA-N	174.215	2.380	0	30	AEAC	in-vitro
O=C(O)[C@H]1CC[C@@H]1c1ccc(F)cc1	87925057	MABRDUWQBLUQEV-ZJUUUORDSA-N	194.205	2.404	0	30	AEAC	in-vitro
C[C@@H](O)Cc1cccc(Cl)c1F	96300531	OPRVPOVVXYTGDM-ZCFIWIBFSA-N	188.629	2.402	0	30	AEAC	in-vitro
CC(C)C(CCO)C(C)C	117698733	MWLSQAWSSCJJCI-UHFFFAOYSA-N	144.258	2.297	0	30	AEAC	
CC(=O)n1cc(O)c2ccc(F)cc21	15206580	UJLQOJWLQAMJCH-UHFFFAOYSA-N	193.177	2.146	0	30	AEAC	
C1CC[C@@H]2CCNCC[C@@H]2C1	21376492	GWSJAYHHMPIYJF-AOOOYVTPSA-N	153.269	2.176	0	30	AEAC	
O=C(O)c1ccc(CC2CC2)s1	211350824	SPLVNLOXIZBXDS-UHFFFAOYSA-N	182.244	2.399	0	30	AEAC	
CCc1cscc1C=O	39060708	YNKLUYQYWJBWEM-UHFFFAOYSA-N	140.207	2.123	0	30	AEAC	
Nc1c(C=O)cccc1C(F)(F)F	113874204	UDZCBJNPRDYHQX-UHFFFAOYSA-N	189.136	2.100	0	30	AEAC