smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CNc1nc(OC)cc(OC)n1	39613	WFTYQAAQDFQSGL-UHFFFAOYSA-N	169.184	0.536	0	40	ACAB	
CN1CCOCCN(C)C1=S	236530	MEHUHGANEVSWDC-UHFFFAOYSA-N	174.269	0.165	0	40	ACAB	
Nc1nc(S)[nH]c(=S)n1	1586431	QQLZTRHXUSFZOM-UHFFFAOYSA-N	160.227	0.405	0	40	ACAB	
O=C1N[C@H](O)C(Cl)=C1Cl	2381347	VENQYULASPAPCU-GSVOUGTGSA-N	167.979	0.124	0	40	ACAB	
Cc1nn2c(C)nnc2s1	3848413	YNPPBCSRZDSPHF-UHFFFAOYSA-N	154.198	0.803	0	40	ACAB	
CC(C)C[C@@](C)(N)P(=O)(O)O	4283517	ZMCSAWFDSMTWOD-LURJTMIESA-N	181.172	0.885	0	40	ACAB	
NCCC[C@H](N)c1ccncc1	6732087	JLRNZARUDYNHFC-VIFPVBQESA-N	165.240	0.820	0	40	ACAB	
CON(C)C(=O)c1ccncc1	6830305	ZCEFMSGNAOIBOU-UHFFFAOYSA-N	166.180	0.715	0	40	ACAB	in-vitro
CC(C)C[C@@H](N)C(=O)N1CCCC1	19483905	SDPYMZWEYMJMGO-SECBINFHSA-N	184.283	0.982	0	40	ACAB	
C[C@H]1C[C@@H]1C(=O)N1CCNCC1	20284249	SMLHLXHCIJUNJT-YUMQZZPRSA-N	168.240	0.074	0	40	ACAB	in-vitro
C[C@@](O)(C(=O)O)C(F)F	34364408	IGCQAJNFEBAMJJ-BYPYZUCNSA-N	140.085	0.087	0	40	ACAB	
C[C@@H]1C[C@H](O)/C=C/[C@H](O)/C=C\C(=O)O1	35458088	MKPZLFSGCUYQEY-ONSVQNCISA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
O=C(O)c1nnc(-c2ccccn2)[nH]1	37407994	KBNYLDUVTQSDNS-UHFFFAOYSA-N	190.162	0.565	0	40	ACAB	
OCc1n[nH]c(=S)n1C1CC1	38760491	ZPSBIZKALULEOS-UHFFFAOYSA-N	171.225	0.768	0	40	ACAB	in-vitro
Nc1cc2[nH]ncc2cc1O	39048345	NJLWAEKUAVYKDC-UHFFFAOYSA-N	149.153	0.851	0	40	ACAB	in-vitro
CCNC(=O)[C@@H](O)c1ccccc1	39242561	HSXFVHLMNNGPBN-VIFPVBQESA-N	179.219	0.856	0	40	ACAB	
C[C@@](O)(C(=O)O)c1ccccn1	40733700	GKVMFWFWNOKWOB-QMMMGPOBSA-N	167.164	0.374	0	40	ACAB	in-vitro
Cn1ccc2c(=O)[nH]ccc21	45166753	IYHYEXYPTIGYGY-UHFFFAOYSA-N	148.165	0.867	0	40	ACAB	
CCN1CCO[C@@H](CCNC)C1	47218694	CNPAEAMYBMQROY-VIFPVBQESA-N	172.272	0.317	0	40	ACAB	
N[C@@H]1CCCN(C(=O)CC2CC2)C1	49731513	VNHNKJIZKRQULJ-SECBINFHSA-N	182.267	0.736	0	40	ACAB	
c1cnc(O[C@H]2CCNC2)cn1	51868443	YCJYPCXJHWHZEG-ZETCQYMHSA-N	165.196	0.217	0	40	ACAB	
C1CN[C@@H]2COC[C@@H]2C1	59396899	ZZWFAKPWUUTAEQ-NKWVEPMBSA-N	127.187	0.385	0	40	ACAB	
CNc1nc(CC(=O)OC)cs1	68591803	DCEDUVQQJASHTE-UHFFFAOYSA-N	186.236	0.900	0	40	ACAB	in-vitro
C[C@@H](O)[C@H]1CC(F)(F)CN1	72208863	GQEJHVTVPJPMRW-RFZPGFLSSA-N	151.156	0.364	0	40	ACAB	
O=C(O)Cc1ncn2ccccc12	82398874	JEMDEAVAGNHCJX-UHFFFAOYSA-N	176.175	0.961	0	40	ACAB	
COCCNc1ncncc1N	86918998	QKJXZLZOCJYYCP-UHFFFAOYSA-N	168.200	0.117	0	40	ACAB	
Cc1ccnc2c1CNC2	91366126	VXYATYWXMHRMFP-UHFFFAOYSA-N	134.182	0.993	0	40	ACAB	
O=C(O)CCc1n[nH]c2ncccc12	95642821	CGBKNASBQWYQQN-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	
CNC(=O)[C@@H]1CCC2(CCNCC2)C1	96227831	JFJWXHACSNBKLA-SECBINFHSA-N	196.294	0.902	0	40	ACAB	
OCC[C@@H](O)C1CCCC1	96527204	KSOLCPHFBWGDNX-MRVPVSSYSA-N	144.214	0.920	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2[C@H]3CC[C@H]2[C@H]1C3=O	103009003	DJXDALFGIUAWMQ-FMDGEEDCSA-N	180.203	0.932	0	40	ACAB	
CNCC[C@H]1CCCN1C	104708940	FGVPCGSDRQMLTB-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
Cc1cc(=O)n2c(n1)NCCC2	107328770	MADHWMDQHIWPOM-UHFFFAOYSA-N	165.196	0.367	0	40	ACAB	
NC(=O)[C@H]1CN[C@@H](c2ccccc2)C1	213484658	LKPCOATVTXTJGN-NXEZZACHSA-N	190.246	0.823	0	40	ACAB	
CN1CCCN(C2CCOCC2)CC1	223197151	MGVSBZJPRKMVFM-UHFFFAOYSA-N	198.310	0.803	0	40	ACAB	
C[C@]12CC=C[C@H](C1)C(=O)N2	225796785	GQZFPJCEBAWPSK-SVRRBLITSA-N	137.182	0.841	0	40	ACAB	
Cc1cc2c(CN)ncnc2[nH]1	238500434	NXNASJOGZQMDNH-UHFFFAOYSA-N	162.196	0.725	0	40	ACAB	
CON(C)C(=O)[C@@H]1C[C@H](C)CO1	256050148	CXYZOIUKEBKMGV-BQBZGAKWSA-N	173.212	0.431	0	40	ACAB	
CC[C@@H](F)C1CNC1	257830044	JDFNEVRFIPIVPE-ZCFIWIBFSA-N	117.167	0.954	0	40	ACAB	
Cc1nsc(N[C@@H]2CC[C@H]2O)n1	307711128	SDDDYHCTGUTXKG-PHDIDXHHSA-N	185.252	0.782	0	40	ACAB	
CO[C@H]1CC[C@@]12CCNC2	606302446	ONLQMNCTCLJENW-YUMQZZPRSA-N	141.214	0.775	0	40	ACAB	
O[C@@H]1COC[C@H]1Oc1ccccc1F	687956787	WGFFPPLWJIYIJV-PSASIEDQSA-N	198.193	0.964	0	40	ACAB	
Nc1nonc1N1CCCCC1	322796	RVSIGDHRHURXCQ-UHFFFAOYSA-N	168.200	0.642	0	40	ACAB	
C[C@H](O)C[C@@H](C)CO	1648171	PNJNLCNHYSWUPT-RITPCOANSA-N	118.176	0.386	0	40	ACAB	
CC[C@@H](C)[C@H](N)P(=O)(O)O	1707648	NOQKPEWLSMCOFU-RFZPGFLSSA-N	167.145	0.495	0	40	ACAB	
C[C@H](CCCC(=O)O)NC=O	2043334	SCVPWBJVBSCFHB-ZCFIWIBFSA-N	159.185	0.376	0	40	ACAB	
CN(C)c1ccnc(C(=O)O)c1	2456185	VCLGAZSRYZRTSE-UHFFFAOYSA-N	166.180	0.846	0	40	ACAB	in-vitro
CCC[C@@H](C)S(N)(=O)=O	3631470	RJKFMNAOIIXTBV-RXMQYKEDSA-N	151.231	0.464	0	40	ACAB	in-vitro
O[C@@H]1CO[C@]2(CCCCO2)[C@H](O)C1	3845442	RFLIXNYJMWZEMM-DJLDLDEBSA-N	188.223	0.025	0	40	ACAB	
N=C(N)CCCN1CCCC1	4202665	KWRHYMPPKQVSCR-UHFFFAOYSA-N	155.245	0.798	0	40	ACAB	
O[C@@]1(C(F)(F)F)CC=NO1	4289013	CBDSQULSETVXPZ-VKHMYHEASA-N	155.075	0.643	0	40	ACAB	
CCN(CC)CO	5650117	NTMDBTSKNAXHGK-UHFFFAOYSA-N	103.165	0.278	0	40	ACAB	
COc1c(C)c(O)cc(CO)c1CO	13378129	SBITWTIJPCFPQA-UHFFFAOYSA-N	198.218	0.694	0	40	ACAB	
CC1=CC(=O)OCC1	14491133	RPEASMBMVIKUTH-UHFFFAOYSA-N	112.128	0.880	0	40	ACAB	
COC(=O)c1cc(O)[nH]c(=S)n1	15774219	OQZGKDPAOBQSGZ-UHFFFAOYSA-N	186.192	0.631	0	40	ACAB	
CN(C)C(=O)CNCC(F)(F)F	20070229	QTARMRFRCXLRQD-UHFFFAOYSA-N	184.161	0.227	0	40	ACAB	
CC(C)n1cncc1CN	20440727	MXUAITAQQWCJAR-UHFFFAOYSA-N	139.202	0.923	0	40	ACAB	
C[C@@H]1C[C@H]1C(=O)NC[C@@H]1CCCO1	33019452	LHIPENYIQJIJCF-HRDYMLBCSA-N	183.251	0.938	0	40	ACAB	
CC(C)N(C)C=O	34310646	ZKTLKYRAZWGBDB-UHFFFAOYSA-N	101.149	0.483	0	40	ACAB	in-vitro
C=CC(=O)NC[C@@H]1CCCO1	34531176	KPEKHIHQXHOSRM-ZETCQYMHSA-N	155.197	0.468	0	40	ACAB	
NC[C@@H]1CN2CCCC[C@H]2CO1	36092209	HGHFOXXRWZPFQQ-DTWKUNHWSA-N	170.256	0.198	0	40	ACAB	
CNCc1cnc(C)o1	36533195	GWMYKNYCYVXKIX-UHFFFAOYSA-N	126.159	0.702	0	40	ACAB	
CN1CCC2(CC1)NCCS2	43827605	GOEBBVOXFUDAEC-UHFFFAOYSA-N	172.297	0.745	0	40	ACAB	in-vitro
Cc1csc(Cc2nnn[nH]2)n1	55266149	LVGKNFQWQHZQML-UHFFFAOYSA-N	181.224	0.555	0	40	ACAB	
OCc1ncncc1Br	64033656	UTNGUJARERCBBD-UHFFFAOYSA-N	189.012	0.731	0	40	ACAB	
CN(C)C(=O)N[C@H]1CCCNC1	67802703	MDJZCULZJWAILA-ZETCQYMHSA-N	171.244	0.010	0	40	ACAB	
Nc1cn(-c2ccccc2)nn1	70451476	FOIKZZCOPIBALR-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
CN(c1ncccn1)[C@@H]1CCNC1	70896869	VIKMWCQJSAZNAE-MRVPVSSYSA-N	178.239	0.275	0	40	ACAB	
C[C@]1(C(F)(F)F)CNC[C@H]1C(=O)O	83294602	AKAMISPZMDFNEG-NJGYIYPDSA-N	197.156	0.859	0	40	ACAB	
O=C(O)[C@@H]1Cc2ccncc2C1	83823351	YTQCZSCAOKEFKV-SSDOTTSWSA-N	163.176	0.881	0	40	ACAB	
N[C@H]1CC[C@@]2(CNC(=O)C2)C1	84328726	XUCBMCRXSKDETF-POYBYMJQSA-N	154.213	0.004	0	40	ACAB	
C[C@H]1Oc2ncccc2[C@@H]1O	97463370	XMAKKSZPTPYUKA-IYSWYEEDSA-N	151.165	0.896	0	40	ACAB	
c1cncc(N2C[C@H]3C[C@H]2CN3)c1	100215404	ZGHKBXCWIZHPBZ-SCZZXKLOSA-N	175.235	0.632	0	40	ACAB	
O=C(O)[C@]12C[C@@H]1CCCN2	100857671	CTEJCUWWERYECB-FSPLSTOPSA-N	141.170	0.213	0	40	ACAB	
O[C@H]1CC[C@@H]2S[C@@H]1CC[C@H]2O	104208006	YWPNTOFLNJJRGE-KVFPUHGPSA-N	174.265	0.766	0	40	ACAB	
NCC1[C@H]2CCC[C@H]12	104644068	QFWULHZMHICFSN-WDSKDSINSA-N	111.188	0.991	0	40	ACAB	
CN(C)[C@H]1CCN(C)[C@@H](C(=O)O)C1	107173052	RTRTYUZHCJQRMQ-JGVFFNPUSA-N	186.255	0.095	0	40	ACAB	
CCc1cncn1C	113261794	NNUKGGJBMPLKIW-UHFFFAOYSA-N	110.160	0.983	0	40	ACAB	
COC(=O)[C@]12CNCC[C@H]1C2	141007800	JMMJRILZEANEKT-POYBYMJQSA-N	155.197	0.159	0	40	ACAB	
COCCOc1cnccc1CN	162461535	ILZOBRGOICCGIU-UHFFFAOYSA-N	182.223	0.566	0	40	ACAB	
O[C@@H]1CNC[C@@H](C(F)(F)F)C1	169023773	ZNWMHVACINVUCM-WHFBIAKZSA-N	169.146	0.519	0	40	ACAB	
CCO[C@@H]1CN[C@H](C)C1	217849361	QLDIHBWXCOPNQV-RQJHMYQMSA-N	129.203	0.773	0	40	ACAB	
O=Cc1nc[nH]c(=O)c1Cl	225735455	SAOCLVPIJGBZJC-UHFFFAOYSA-N	158.544	0.236	0	40	ACAB	
COCCc1ccc(C(=O)OC)[nH]1	226031063	JASKUHVJNLBOAI-UHFFFAOYSA-N	183.207	0.990	0	40	ACAB	
C[C@]1(O)COCC[C@]12CCCO2	242688566	VSWYXMDMEPRAKO-DTWKUNHWSA-N	172.224	0.707	0	40	ACAB	
C[C@H]1NC[C@@H]1OC(=O)C(F)(F)F	253485390	OGYHRLMYLZMLQF-DMTCNVIQSA-N	183.129	0.452	0	40	ACAB	
Nc1cnn2c1OC[C@@H](F)C2	256053355	RCSHYMXSOMIMHC-BYPYZUCNSA-N	157.148	0.196	0	40	ACAB	
CCCN1C(=O)C[C@@H](C(=O)O)[C@H]1C	259397359	MBUUPPMGKNEOOA-RNFRBKRXSA-N	185.223	0.718	0	40	ACAB	
COC[C@H](O)CCNC1CSC1	307976494	LLPOZQJLLHYMQL-MRVPVSSYSA-N	191.296	0.089	0	40	ACAB	
CC(C)(C)N[C@H]1CC[C@@H]1O	575537072	FTQAUUNMMOYCSX-BQBZGAKWSA-N	143.230	0.898	0	40	ACAB	
O[C@H]1CC[C@H]1NCc1ccncc1	585297574	GULNSKMJZJYYIC-ZJUUUORDSA-N	178.235	0.695	0	40	ACAB	
Cn1c(CO)c[nH]c1=S	153323	GXYFRGKYSBWAEO-UHFFFAOYSA-N	144.199	0.575	0	40	ACAB	in-vitro
O=C1NC[C@@H]1c1ccccc1	401831	FLYOGASEASLVLV-MRVPVSSYSA-N	147.177	0.900	0	40	ACAB	
C[C@]1(C(=O)O)C[C@@]1(C)C(=O)O	1037068	SLBKGBQKBVOZRI-KNVOCYPGSA-N	158.153	0.572	0	40	ACAB	
CSc1nc(N)c(C(N)=O)s1	1566684	UPCLRMIUWNNJBW-UHFFFAOYSA-N	189.265	0.546	0	40	ACAB	in-vitro
CC([C@@H](C)O)[C@@H](C)O	1693926	RBQLGIKHSXQZTB-PHDIDXHHSA-N	118.176	0.384	0	40	ACAB	
N[C@H]1CCC[C@H]2NCCC[C@H]12	4202975	FGENKZYTIJQYAF-HRDYMLBCSA-N	154.257	0.866	0	40	ACAB	
CC(=O)N/C(C)=C1/CCOC1=O	5046401	IEOGFZOSXGNVBI-ALCCZGGFSA-N	169.180	0.343	0	40	ACAB	
O=C(O)CNCC1CC1	5975845	JOWMUWBEMDOCKB-UHFFFAOYSA-N	129.159	0.071	0	40	ACAB	in-vitro
C[C@H](N)c1nc(C(=O)O)cs1	11886297	IZYPOVIPPSQRBI-VKHMYHEASA-N	172.209	0.861	0	40	ACAB	
CCS(=O)(=O)Nc1ccn(C)n1	14248701	IAHLGNGHKJCWIQ-UHFFFAOYSA-N	189.240	0.182	0	40	ACAB	
CCCCNC(=O)[C@H](N)C(C)C	19483818	YILIABNPUAXNQY-MRVPVSSYSA-N	172.272	0.886	0	40	ACAB	
CN(C)CCNc1ccncc1N	19755453	OACVEDFYYBTENX-UHFFFAOYSA-N	180.255	0.637	0	40	ACAB	
C1CN[C@@H]2CCC[C@@H]2OC1	24513130	NJJUVEHYGBGSLY-SFYZADRCSA-N	141.214	0.917	0	40	ACAB	
COC(=O)C1=C(N)C[C@@H](C)S1	26421958	LPYZNWJFABEWMK-SCSAIBSYSA-N	173.237	0.855	0	40	ACAB	
CCC[C@@H](CC(=O)O)C(=O)O	30731341	QLTZBYGZXPKHLF-YFKPBYRVSA-N	160.169	0.962	0	40	ACAB	in-man
C[C@@]1(N)CCC[C@@H]1C(=O)O	32098949	CHGRKLOXTORQLJ-IYSWYEEDSA-N	143.186	0.589	0	40	ACAB	
C[C@@H]1C[C@H](O)CN1C	34134462	CIOLSWLKRIJZQO-RITPCOANSA-N	115.176	0.071	0	40	ACAB	
COc1cnc(C=O)cc1OC	34559227	KXPKIBQRWFXZCL-UHFFFAOYSA-N	167.164	0.911	0	40	ACAB	
C=CC(=O)N1CCCC[C@@H]1C(=O)OC	37829683	FCVGSWRHGHEMAG-MRVPVSSYSA-N	197.234	0.727	0	40	ACAB	
NS(=O)(=O)[C@H]1CC2CCC1CC2	39054045	SQHPJINMVYXBNQ-RRQHEKLDSA-N	189.280	0.854	0	40	ACAB	in-vitro
CCOC(=O)Cc1nc(C)no1	40546550	JHHMWBAJEQAUSH-UHFFFAOYSA-N	170.168	0.484	0	40	ACAB	in-vitro
NOCC1CCC1	42750188	LGMYBPZYMGBNNL-UHFFFAOYSA-N	101.149	0.677	0	40	ACAB	
CN1C(=O)COc2cccc(N)c21	44676191	WFBXYEPLEPAVMO-UHFFFAOYSA-N	178.191	0.624	0	40	ACAB	in-vitro
CNC(=O)C[C@H](CN)c1ccco1	62702207	LLMDMCCYSQDCEY-SSDOTTSWSA-N	182.223	0.458	0	40	ACAB	
O=C1NC(=O)[C@@]2(C[C@@H]3CC[C@H]2C3)N1	72207307	WXMYOZGTBIDFEA-JHEQGTHGSA-N	180.207	0.385	0	40	ACAB	
CCOC(=O)[C@H](N)[C@@H]1CCCOC1	82581615	VARAPWDGWYVCRM-HTQZYQBOSA-N	187.239	0.303	0	40	ACAB	in-vitro
O=c1ccn(CC2CCC2)c(=O)[nH]1	83842131	BPFVTUBLLLVQHL-UHFFFAOYSA-N	180.207	0.337	0	40	ACAB	
NCC[C@@H]1CC1(F)F	95762154	JFMDNCKAFKFJTR-SCSAIBSYSA-N	121.130	0.990	0	40	ACAB	
O=C1N=C(O)C[C@]1(O)C(F)(F)F	96509644	UHKFFBOLWWTCNP-SCSAIBSYSA-N	183.085	0.167	0	40	ACAB	
NC(=O)[C@H]1C[C@@H]2CC(=O)[C@@H]1C2	103697508	BTLCXFLVMVTXNO-PBXRRBTRSA-N	153.181	0.087	0	40	ACAB	
N[C@@H]1CCC=CCC[C@@H]1O	104634144	FVPPTIGGPXYPJA-SFYZADRCSA-N	141.214	0.805	0	40	ACAB	
C[C@@H](N)c1cccn2cnnc12	107315298	FEKLXONBZFVJMZ-ZCFIWIBFSA-N	162.196	0.749	0	40	ACAB	
OCCn1cc2c(n1)C[C@@H]1CC[C@@H]2N1	110751128	HXZZASSBILMVQW-CBAPKCEASA-N	193.250	0.225	0	40	ACAB	
C[C@H](O)c1cocn1	144669081	OWJPEVHMFUFTOE-BYPYZUCNSA-N	113.116	0.728	0	40	ACAB	
COC(=O)N[C@@H]1CCC(=O)C1	217903801	ISMCCCCHDMUKTK-RXMQYKEDSA-N	157.169	0.464	0	40	ACAB	
CCOC(=O)C1=C(OCC)NCC1	242649294	SAADXLKDPWENGP-UHFFFAOYSA-N	185.223	0.791	0	40	ACAB	
CC(C)(C)NC(=S)Nn1cnnc1	244058345	TXGLELJPUNJFAF-UHFFFAOYSA-N	199.283	0.495	0	40	ACAB	
Cn1ncnc1CN1CCC=C(F)C1	334469170	ZAJFNBRTAPZOGO-UHFFFAOYSA-N	196.229	0.874	0	40	ACAB	
C[C@@H](F)COCCO	1083806283	DKVQUCIVIVQXLS-RXMQYKEDSA-N	122.139	0.353	0	40	ACAB	
CCCc1nc(S)nn1N	390649	GVZKMYRVXZFTGJ-UHFFFAOYSA-N	158.230	0.233	0	40	ACAB	
Nc1ccc2nonc2c1	1504263	JBKKAEOGAYZJCM-UHFFFAOYSA-N	135.126	0.805	0	40	ACAB	
CC(CO)(CO)NCc1ccccc1	5458833	KKZVNNFFJBMXGC-UHFFFAOYSA-N	195.262	0.520	0	40	ACAB	
CCOC(=O)C[C@@H]1CCCN1	5496127	MYUVDBULNNBWOG-ZETCQYMHSA-N	157.213	0.692	0	40	ACAB	in-vitro
CCOC(=O)C(=O)NC1CCCC1	5592093	ZKKFADBWPCWTAH-UHFFFAOYSA-N	185.223	0.608	0	40	ACAB	
COC(=O)c1cnc(F)cn1	6482748	OJSIPUSAMRJSND-UHFFFAOYSA-N	156.116	0.402	0	40	ACAB	in-vitro
Nc1nnnn1NCc1cccs1	7601746	DLRDBOYBMLYOHR-UHFFFAOYSA-N	196.239	0.061	0	40	ACAB	
C1CO[C@@H](CO[C@H]2CCNC2)C1	14632068	OXFDYGSXJXYMFY-DTWKUNHWSA-N	171.240	0.544	0	40	ACAB	in-vitro
O[C@H]1c2cocc2[C@@H](O)[C@@H]2O[C@H]12	14650441	MKXNJYOXVYLCPJ-SOSBWXJGSA-N	168.148	0.127	0	40	ACAB	biogenic,in-vitro
O=C(O)c1cn2cnccc2n1	16124663	FUCMHLJTAARKKY-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
Cn1ccnc1CN1CCC[C@H](O)C1	19291492	DWKTUJFZKADFFC-VIFPVBQESA-N	195.266	0.377	0	40	ACAB	
NC(=O)CNc1cccc(F)c1	20051091	ORADIRFWOARQKQ-UHFFFAOYSA-N	168.171	0.723	0	40	ACAB	
O=C(O)CSC[C@@H]1CCCO1	22176572	MJLXXYLWKORWTN-LURJTMIESA-N	176.237	0.983	0	40	ACAB	in-vitro
CC[C@@H](C)N1CC[C@@H](N)C1	31996779	UYZDDPIZRFTWMM-HTQZYQBOSA-N	142.246	0.818	0	40	ACAB	
C[C@@H]1C[C@@H](O)CCN1C	34411879	MECORNNOSYQMOX-RQJHMYQMSA-N	129.203	0.461	0	40	ACAB	
C[C@@H]1NC(=O)OC12CCNCC2	34625907	NGDKXBFBGOPFLO-LURJTMIESA-N	170.212	0.237	0	40	ACAB	
CNCc1n[nH]c(C2CC2)n1	41058745	MZEHETAAPHZTOR-UHFFFAOYSA-N	152.201	0.402	0	40	ACAB	
CCOCCCNC(=O)CC	59132460	QWSUMSQEILUGTG-UHFFFAOYSA-N	159.229	0.939	0	40	ACAB	
COC(=O)c1ccc(C(=O)O)o1	59623586	AETGYSUEDWYSME-UHFFFAOYSA-N	170.120	0.764	0	40	ACAB	
COc1nccc2nc[nH]c12	66322794	BKIMMFTWEHKPPL-UHFFFAOYSA-N	149.153	0.967	0	40	ACAB	
O=C(CC1CC1)N1CCOCC1	70226176	WXSIWFBRRFAVJQ-UHFFFAOYSA-N	169.224	0.645	0	40	ACAB	
CN(C)[C@H](C(=O)O)c1ccncc1	70453175	IARSHNWRCPTAHF-QMMMGPOBSA-N	180.207	0.769	0	40	ACAB	
N[C@@H](CO)CC(F)(F)F	70651518	CYRIDDDXXMMLMU-GSVOUGTGSA-N	143.108	0.258	0	40	ACAB	in-vitro
O=C(O)Cc1n[nH]c2c1COCC2	72209775	ASFLMTDDRGAYMS-UHFFFAOYSA-N	182.179	0.110	0	40	ACAB	
COC(=O)Cc1cncnc1Cl	82391930	GBANKVZPEGIZGB-UHFFFAOYSA-N	186.598	0.846	0	40	ACAB	
CC(C)[C@@H]1NCC[C@H]1O	82411133	WNZTWIKITBBRJT-RQJHMYQMSA-N	129.203	0.365	0	40	ACAB	
O[C@@H]1CCC[C@@H]1NCC1CCOCC1	82544723	NACRLJMTUOFRFC-WDEREUQCSA-N	199.294	0.916	0	40	ACAB	
NCc1cn2c(C(=O)O)cccc2n1	82889106	FDTMTKHCDCFJRE-UHFFFAOYSA-N	191.190	0.491	0	40	ACAB	
CC(C)[C@@H](CO)NCc1ccnn1C	86121609	JAPSELJJDQNZSZ-SNVBAGLBSA-N	197.282	0.527	0	40	ACAB	
O=Cc1ccn(CCF)n1	95093826	DHVLXVOUHTZLII-UHFFFAOYSA-N	142.133	0.665	0	40	ACAB	
CC(C)n1cc(C(N)=O)c(N)n1	95836892	VNFSQXDQSLIOMP-UHFFFAOYSA-N	168.200	0.145	0	40	ACAB	
C[C@H]([C@H](N)C1CC1)S(C)(=O)=O	96524808	GNTXEGLLXMSUOA-VDTYLAMSSA-N	177.269	0.157	0	40	ACAB	
C[C@@H]1C[C@H](S(C)(=O)=O)C[C@@H]1CN	96532649	NYQGIXRNKGEZOA-PRJMDXOYSA-N	191.296	0.404	0	40	ACAB	
NC1(C(=O)O)[C@@H]2CCC[C@H]21	106854859	NBZCYQGWBWWNBT-RFZPGFLSSA-N	141.170	0.198	0	40	ACAB	
CN1CCC[C@H]2NC[C@@H]21	148478337	LQHWPNBTKIXBNO-RQJHMYQMSA-N	126.203	0.052	0	40	ACAB	
COCCCN[C@@H]1CCCC[C@@H]1N	218852308	LEXVOHRGLDYUBO-VHSXEESVSA-N	186.299	0.882	0	40	ACAB	
COC1CC2(CCN2)C1	234813944	NSLASSRUWPFIKL-UHFFFAOYSA-N	127.187	0.527	0	40	ACAB	
C1CO[C@@H]2[C@H](CC[C@H]2OCC2CC2)N1	306132820	LTAZKAFKUIFAEB-HBNTYKKESA-N	197.278	0.932	0	40	ACAB	
CCn1c(C)cc(=O)n2ncnc12	67503	OIDVJAKXTKPSKK-UHFFFAOYSA-N	178.195	0.219	0	40	ACAB	
C[C@@]12CCCCC1=[N+]([O-])CN2O	370675	CQCFYDIGAOOIIB-MRVPVSSYSA-N	170.212	0.933	0	40	ACAB	
CCC1(CC)SCC(=O)NC1=O	1752187	YPYUHXDMZLQHRP-UHFFFAOYSA-N	187.264	0.935	0	40	ACAB	
S=C1OCCO1	1765074	NLLOEPZYASPYON-UHFFFAOYSA-N	104.130	0.318	0	40	ACAB	
NC(=O)[C@H](O)c1ccc(Cl)cc1	2017272	LDVLVMRFNCMVLS-SSDOTTSWSA-N	185.610	0.859	0	40	ACAB	
NC[C@H]1CCCC2(C1)OCCO2	2047908	LQCUYCCICRWMAO-QMMMGPOBSA-N	171.240	0.878	0	40	ACAB	in-vitro
[O-][n+]1ccn(O)c1-c1cccnc1	5394900	LQYIZESTHAAEGU-UHFFFAOYSA-N	177.163	0.421	0	40	ACAB	
Cc1cc(C[C@@H](C)O)[nH]n1	5503943	KYCMNNIDFRQYSG-ZCFIWIBFSA-N	140.186	0.641	0	40	ACAB	
CCCCC(=O)NCC(=O)O	5711481	NYZBWOSRZJKQAI-UHFFFAOYSA-N	159.185	0.377	0	40	ACAB	endogenous,in-man
O=C1NC(=O)[C@H](c2ccccc2)O1	6116455	SBYYYVAMWBVIIX-ZETCQYMHSA-N	177.159	0.994	0	40	ACAB	in-vitro
C[C@H](N)C(=O)N1CCc2ccccc21	11957590	XZHRLYUEEHDTFI-QMMMGPOBSA-N	190.246	0.923	0	40	ACAB	in-vitro
NCCOCC1CC1	14628595	KPBXIYKZOFFPJF-UHFFFAOYSA-N	115.176	0.372	0	40	ACAB	in-vitro
Cc1nnc(C)c2c(O)nnc(O)c12	17111343	RVDRLMLLTBOXKX-UHFFFAOYSA-N	192.178	0.448	0	40	ACAB	
C[C@H]1CNC[C@H](C2CC2)O1	18879438	RNKRUMKDAJVRSL-POYBYMJQSA-N	141.214	0.773	0	40	ACAB	in-vitro
C[C@H](OC[C@H]1CCCO1)C(=O)O	19429973	BNCXIKWGIAISFC-NKWVEPMBSA-N	174.196	0.655	0	40	ACAB	
CCNC/C=C\CNCC	20231347	YWWSWEIXJXYQJB-WAYWQWQTSA-N	142.246	0.762	0	40	ACAB	
CCc1[nH]ncc1CN	26545421	GXNHNHYGFBGSET-UHFFFAOYSA-N	125.175	0.431	0	40	ACAB	
CCN1CCN(C[C@H](C)O)CC1	32006669	YRWJBPFILVNPSN-VIFPVBQESA-N	172.272	0.005	0	40	ACAB	
O=C1OCC=C1Cl	33506145	GCVGDGFZLSSUIO-UHFFFAOYSA-N	118.519	0.666	0	40	ACAB	in-vitro
C[C@H](O)CN(C)C1CCNCC1	37688241	QTSRPCVMANIMGS-QMMMGPOBSA-N	172.272	0.051	0	40	ACAB	in-vitro
Cc1cnc2n1C[C@H](C(=O)O)C2	39082335	UEWLOCPAGWIVCF-ZCFIWIBFSA-N	166.180	0.448	0	40	ACAB	
FCCOC[C@H]1CCNC1	42771573	NFUHPJSEJAUFSZ-ZETCQYMHSA-N	147.193	0.582	0	40	ACAB	
CC[C@@H](O)C(N)=S	43541932	VQEZZTNZKCCUCQ-GSVOUGTGSA-N	119.189	0.043	0	40	ACAB	
CNCc1ccc(S(C)(=O)=O)cc1	44353072	FCSGUPZFOJUBOL-UHFFFAOYSA-N	199.275	0.810	0	40	ACAB	in-vitro
SC1=NNC(c2ccccc2)=NN1	49474189	QMWDWMWGQYRDPO-UHFFFAOYSA-N	192.247	0.742	0	40	ACAB	
Cc1ncc(CN2CC[C@H](N)C2)s1	49533886	WZXLIAXUSXEUBC-QMMMGPOBSA-N	197.307	0.985	0	40	ACAB	
CNCc1c[nH]c(C)n1	54797652	FHIOHBFRXRJQHY-UHFFFAOYSA-N	125.175	0.438	0	40	ACAB	
C[C@@H]1OCCNC1(C)C	57935224	OAHWEYXHLNJBRW-LURJTMIESA-N	129.203	0.773	0	40	ACAB	
OC[c-]1cccc1	59064447	MRRDLKJZSSFXMZ-UHFFFAOYSA-N	95.121	0.898	0	40	ACAB	
COc1cc(C(=O)O)cc(N)c1OC	62350560	HEPJDTPDDWAKEV-UHFFFAOYSA-N	197.190	0.984	0	40	ACAB	in-vitro
O[C@@H]1CCOC2(CCNCC2)C1	66323541	LDDNCHISFWVZQK-MRVPVSSYSA-N	171.240	0.280	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CNC[C@@H]1c1ccco1	70184872	KMTSLALPZKTAJM-NKWVEPMBSA-N	181.191	0.667	0	40	ACAB	
CN(C)C(=O)c1ccc(N)c(O)c1	71010380	AJNBHURJCQEQGT-UHFFFAOYSA-N	180.207	0.676	0	40	ACAB	
CC(C)(C)C1=NN[C@H](NN)SC1	71606528	HFRJYWFGVBCCDA-LURJTMIESA-N	188.300	0.472	0	40	ACAB	
CC(C)N1C[C@H](C)[C@@H](N)C1	74941865	GUDNKWNWSKSETH-YUMQZZPRSA-N	142.246	0.674	0	40	ACAB	in-vitro
Cn1nccc1NC(=O)[C@H]1CCCN1	77461814	WVXLTVJWZUSYAB-SSDOTTSWSA-N	194.238	0.111	0	40	ACAB	
CC(=O)N1CCC[C@@H](C(=N)N)C1	83428654	HWPMVPWZZCQHRX-SSDOTTSWSA-N	169.228	0.181	0	40	ACAB	
CC1CC(CN)([C@@H](C)O)C1	85396712	GWXTUZKBVLBEPF-ZUEIMRROSA-N	143.230	0.742	0	40	ACAB	
CC1(C)[C@@H]2OCCC[C@@H]2[C@]1(N)C(=O)O	95942486	KFBWPOWJKBRHNJ-PJKMHFRUSA-N	199.250	0.604	0	40	ACAB	
COC(=O)CN1C[C@H]2C=C[C@H]1C2	100204834	SJWKUTOHHBSROW-YUMQZZPRSA-N	167.208	0.420	0	40	ACAB	
O=C1[C@H]2[C@H]3C(=O)[C@@H]4[C@@H]5C[C@H]([C@H]2[C@H]35)[C@@H]14	100487933	WTUFOKOJVXNYTJ-JPXGXNGZSA-N	174.199	0.512	0	40	ACAB	
CNC(=O)NC[C@@H](O)c1ccccc1	105982495	CSKONNXSUJUWMR-SECBINFHSA-N	194.234	0.649	0	40	ACAB	
CN1CCn2ncc(C(=O)O)c2C1	107128020	BYPUVAXJXWYIHD-UHFFFAOYSA-N	181.195	0.027	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](C)C1CNC1	130064471	BIJUGERFOWCYKE-LURJTMIESA-N	157.213	0.405	0	40	ACAB	
OC[C@H]1[C@@H]2CCOC[C@@H]12	211859620	VBTCOFGVPGTNNA-LYFYHCNISA-N	128.171	0.261	0	40	ACAB	
CCN(CC)c1nc[nH]c(=O)c1C=O	224969626	IPTMPQMLBALCOA-UHFFFAOYSA-N	195.222	0.429	0	40	ACAB	
N[C@H]1COCC[C@]12CCCO2	242750564	ZTIKVPGQKMGSML-JGVFFNPUSA-N	157.213	0.283	0	40	ACAB	
O=C(N[C@H]1CC[C@@H]1O)c1cscn1	585297711	JAQAFQYTGPDISR-FSPLSTOPSA-N	198.247	0.396	0	40	ACAB	
N[C@@H]1COC[C@@H](F)C1	585670019	YJXMUHPIQWNBSX-WHFBIAKZSA-N	119.139	0.072	0	40	ACAB	
O=c1c(O)c[nH]c2c(O)cccc12	685937793	RUNJDXCCFTUSDU-UHFFFAOYSA-N	177.159	0.939	0	40	ACAB	
Cc1cn2ccccc2[n+]1N	337480	APNAJDHZCMXHKM-UHFFFAOYSA-N	148.189	0.249	0	40	ACAB	
CC[C@@H](C)[C@@H](NC=O)C(=O)O	1576288	IONXXIKCTQHZNC-PHDIDXHHSA-N	159.185	0.232	0	40	ACAB	endogenous,in-vitro
CO[C@@H](C)CO[C@H](C)CO	2009604	CUDYYMUUJHLCGZ-RQJHMYQMSA-N	148.202	0.419	0	40	ACAB	in-vitro
O=C1CCCCCN1CCO	5133579	KZJHLERAPCHKAI-UHFFFAOYSA-N	157.213	0.381	0	40	ACAB	in-vitro
CCCC[C@H]1NC(=O)NC1=O	5713410	JZBMVRBRZUZZCT-RXMQYKEDSA-N	156.185	0.385	0	40	ACAB	in-vitro
CC(C)Cc1ncc[nH]c1=O	12357062	HDLZGLIOVZJBEE-UHFFFAOYSA-N	152.197	0.968	0	40	ACAB	in-vitro
O[C@H]1CCc2oncc2C1	18615965	YEWAZSQJGGXMSF-LURJTMIESA-N	139.154	0.524	0	40	ACAB	
Cn1c(C(=O)O)nc2cccnc21	20417395	PLWWGMBPJFJONZ-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
C[C@](N)(C(N)=O)c1ccccc1	20506669	HGKUPDZBTAQFGJ-SECBINFHSA-N	164.208	0.346	0	40	ACAB	in-vitro
COC(=O)c1ccccc1CO	22011168	CPWIWKDXZSJHHG-UHFFFAOYSA-N	166.176	0.966	0	40	ACAB	
O=CC1=NO[C@@H]2CCC[C@H]12	24287120	POIRGZWXTGKTOW-IYSWYEEDSA-N	139.154	0.740	0	40	ACAB	
COC(=O)C1(C(=O)OC)CC[C@H]1C	32136478	OQTZRIUJDWUIFM-ZCFIWIBFSA-N	186.207	0.749	0	40	ACAB	
CCO[C@@H]1C[C@@H]1C(=O)O	32629445	NXCVRYFUTLMBAE-CRCLSJGQSA-N	130.143	0.496	0	40	ACAB	in-vitro
O=S1(=O)N=C(O)Nc2ncccc21	33865624	REIOLZVTBJXGNA-UHFFFAOYSA-N	199.191	0.110	0	40	ACAB	
C[C@@H](O)C(=O)N1CCCCCC1	36757521	UMVSNQCZRLAJLT-MRVPVSSYSA-N	171.240	0.770	0	40	ACAB	
CCN(CC(=O)O)C1CC1	37080195	CMXIAAGHAHLESQ-UHFFFAOYSA-N	143.186	0.555	0	40	ACAB	in-vitro
CC(=O)NCc1cn[nH]c1	37987327	VFAFDDVJGKOBTH-UHFFFAOYSA-N	139.158	0.046	0	40	ACAB	
NC(=O)[C@H]1[C@H]2CC[C@@H]1C(=O)C2	39064899	WIDBCEHXNVPFNW-BFHQHQDPSA-N	153.181	0.087	0	40	ACAB	
O=C(O)C(=O)C1CCCC1	39213679	JKWQNZHDFGTRMZ-UHFFFAOYSA-N	142.154	0.830	0	40	ACAB	in-vitro
C[C@H](O)CNc1nccnc1Cl	39310810	KYWKDSCKDVEWCK-YFKPBYRVSA-N	187.630	0.923	0	40	ACAB	
CCN(CC)CCOCCCN	39320579	DYCNEOBFMJLMEK-UHFFFAOYSA-N	174.288	0.694	0	40	ACAB	
COc1cc(C)c(CCO)cn1	44380227	ZHOCZWLFLORQTD-UHFFFAOYSA-N	167.208	0.933	0	40	ACAB	
CNc1ccccc1C(=O)NCCN	48737935	PEDWDGJVBBBKHS-UHFFFAOYSA-N	193.250	0.417	0	40	ACAB	
COC[C@@H](N)c1cccnc1	49672257	CKAQBXVZWWQMOE-MRVPVSSYSA-N	152.197	0.728	0	40	ACAB	
C[C@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1N	49693995	YPBOFUPYTPWEQK-DCAQKATOSA-N	198.310	0.835	0	40	ACAB	
CNC(=N)NCCC(C)C	52019455	SQLSMDYMSMKKOS-UHFFFAOYSA-N	143.234	0.776	0	40	ACAB	
O=C(O)Cc1cncn1C1CC1	74338088	GEBUZOKSRNXFJD-UHFFFAOYSA-N	166.180	0.845	0	40	ACAB	
COc1ccc(C=O)nn1	75525915	DMZWOPABKPRESI-UHFFFAOYSA-N	138.126	0.298	0	40	ACAB	
COC(=O)C(C)(C)CCO	78379461	UNOIUIVUMLPSGG-UHFFFAOYSA-N	146.186	0.568	0	40	ACAB	
COC(=O)[C@@H]1CO[C@H](C(F)(F)F)N1	80443921	IQZAFRMVBOVFQL-WVZVXSGGSA-N	199.128	0.036	0	40	ACAB	
O[C@H](Cn1cccn1)C(F)(F)F	82680377	AVVVVWXOVBGHKI-RXMQYKEDSA-N	180.129	0.806	0	40	ACAB	
C[C@]1(C(=O)O)CCCC[C@H]1N	90225740	OPHAWIHKXMLLCV-SVRRBLITSA-N	157.213	0.979	0	40	ACAB	in-vitro
Cn1cccc1CN1CC[C@H](N)C1	96523527	SAKVAAHDNCJRQI-VIFPVBQESA-N	179.267	0.558	0	40	ACAB	
FC[C@]12CCNC[C@@H]1C2	100646489	VKXJFGBRBGYUGU-NKWVEPMBSA-N	129.178	0.956	0	40	ACAB	
N[C@H](C(=O)O)[C@@H]1C[C@H]2C=C[C@H]1C2	100913919	IHDSFYHRZSBSGS-HSNKUXOKSA-N	167.208	0.611	0	40	ACAB	
CN1C[C@@H]2CNC[C@H](C2)C1	103583473	CSRBWSGDNSONNP-YUMQZZPRSA-N	140.230	0.158	0	40	ACAB	
CC(C)[C@H](N)C(=O)C1CC1	149614570	OIUXRCBKXRFLIY-ZETCQYMHSA-N	141.214	0.949	0	40	ACAB	
OC[C@@H]1CCNC[C@@H]1C(F)(F)F	199714743	MRSVGXPIIQONNY-WDSKDSINSA-N	183.173	0.767	0	40	ACAB	
O=C1O[C@H]2CCO[C@H]1C2	211744956	WTAHXCRHSVUQDQ-WHFBIAKZSA-N	128.127	0.091	0	40	ACAB	
COC(=O)[C@@]1(N)CC[C@H]1C	211894289	PGEZFAMUYBMWMH-IYSWYEEDSA-N	143.186	0.287	0	40	ACAB	
CCn1nnc(C(=O)O)c1Cl	212642709	LZGMBRCASJZFKT-UHFFFAOYSA-N	175.575	0.650	0	40	ACAB	
O=Cc1cc2c(o1)CCNC2=O	217471974	UQIYWFXPZGSBJL-UHFFFAOYSA-N	165.148	0.378	0	40	ACAB	
Cc1ncc(N)c(C(=O)O)n1	1578020	QBOSKVZIXQXBCJ-UHFFFAOYSA-N	153.141	0.065	0	40	ACAB	
Cc1ncc(O)c(C(=O)O)c1C(=O)O	1592456	DOQJPOZAYXTGKA-UHFFFAOYSA-N	197.146	0.492	0	40	ACAB	
Cc1cnc(C)c(OCCN2CC2)n1	1701205	QRANCLLHTPZEDI-UHFFFAOYSA-N	193.250	0.788	0	40	ACAB	
O=C1OC[C@@H]2[C@H]3CC[C@H](O3)[C@H]12	2518774	ZMBDOIYQGZHKEU-MVIOUDGNSA-N	154.165	0.337	0	40	ACAB	
C[C@H]1C[C@@H](C)S(=O)(=O)C1	3860427	WKFQMDFSDQFAIC-NTSWFWBYSA-N	148.227	0.830	0	40	ACAB	
O[C@H]1[C@H]2CCCC[C@H]2[C@H]1O	5029914	XFMLLODQZCGFEU-KVFPUHGPSA-N	142.198	0.528	0	40	ACAB	
CNC(=S)c1cccn1C	5914136	CIZIAHWUJRLQAG-UHFFFAOYSA-N	154.238	0.920	0	40	ACAB	
O=C(O)CSc1nncn1C1CC1	9738567	XRDJLJMMLZFVCM-UHFFFAOYSA-N	199.235	0.790	0	40	ACAB	
NC1=NC(=O)C[C@H](c2ccccc2)N1	16990866	AXWXBNVCXSTOSJ-MRVPVSSYSA-N	189.218	0.562	0	40	ACAB	
C[C@H](N)c1nnco1	19676426	HQQXABTZXRCQIE-VKHMYHEASA-N	113.120	0.089	0	40	ACAB	
c1nnc([C@@H]2CCCNC2)o1	19676455	CUZDRVAZVXAEMK-ZCFIWIBFSA-N	153.185	0.537	0	40	ACAB	in-vitro
C[C@@H](Cn1ccnc1)C(=O)O	19894154	JKEHSSYAQUWUCK-LURJTMIESA-N	154.169	0.604	0	40	ACAB	
COC(=O)c1cccnc1C=O	25336448	SPCNFHHJOBSFFV-UHFFFAOYSA-N	165.148	0.681	0	40	ACAB	
NNc1cc(N2CCCCC2)ncn1	25493132	GNMVDRDYUPNLKB-UHFFFAOYSA-N	193.254	0.753	0	40	ACAB	
CC(C)n1nccc1CO	26547480	FWDPTLIWTZTAEM-UHFFFAOYSA-N	140.186	0.956	0	40	ACAB	
C=C(NC(C)=O)C1=CC(=O)O[C@@H](C)C1	26897212	MOCMWNKZZKYGRX-LURJTMIESA-N	195.218	0.898	0	40	ACAB	
O=C1CCCC[C@H]1S(=O)(=O)O	33414725	HMBYMBNVEUDVFF-ZCFIWIBFSA-N	178.209	0.386	0	40	ACAB	
OCCc1nccs1	34115156	YNSUBIQKQNBKJT-UHFFFAOYSA-N	129.184	0.678	0	40	ACAB	in-vitro
CCOc1nnc(N)s1	34412321	UNWILELBTFFRJV-UHFFFAOYSA-N	145.187	0.519	0	40	ACAB	
Nn1c(C2CCC2)n[nH]c1=S	34972148	ZVIBAQIOFACZJV-UHFFFAOYSA-N	170.241	0.922	0	40	ACAB	
CCCNCc1ccnn1C	36901022	YJFFINGBGQTLLE-UHFFFAOYSA-N	153.229	0.920	0	40	ACAB	
Cc1nnc(SCCO)s1	37854322	UDVRAVMYKMYDGF-UHFFFAOYSA-N	176.266	0.931	0	40	ACAB	
C[C@@](N)(CO)c1cccc(F)c1	38124623	QABGRCHYXISISH-SECBINFHSA-N	169.199	0.992	0	40	ACAB	
CC(C)[C@@H]1OC(=O)N[C@@H]1C(=O)O	39104640	SFEWQLMXSWYMJK-WHFBIAKZSA-N	173.168	0.204	0	40	ACAB	
Nc1nccc(N2CCCC2)n1	40543256	LKQBPINQCZDQBX-UHFFFAOYSA-N	164.212	0.659	0	40	ACAB	
CCn1nnnc1-c1ccc(N)cc1	42013948	YMNIVPMOSCIJMH-UHFFFAOYSA-N	189.222	0.942	0	40	ACAB	
CC(C)C(=O)O[C@H]1CCNC1	42769076	NLDCZXUPRQKTNO-ZETCQYMHSA-N	157.213	0.548	0	40	ACAB	
Cc1noc([C@@H]2CNCCO2)n1	43705218	HNKZDNYVECSROR-LURJTMIESA-N	169.184	0.039	0	40	ACAB	
CNC[C@H](C)COC	45696753	VCVKKAMWOVLPIN-LURJTMIESA-N	117.192	0.488	0	40	ACAB	in-vitro
NCc1cn2c(n1)CCCC2	49804558	WUWAAVDRLMQLJM-UHFFFAOYSA-N	151.213	0.678	0	40	ACAB	in-vitro
Nc1cc2c(c(C(=O)O)c1)OCCO2	62350568	FSRYNXDRMYDGKD-UHFFFAOYSA-N	195.174	0.738	0	40	ACAB	in-vitro
COC(=O)C12CCC(C(=O)OC)(C1)C2	72204034	OWFFQFMDATXZDF-UHFFFAOYSA-N	198.218	0.893	0	40	ACAB	
Cc1ccc(=O)oc1C(=O)O	75540622	UDRJQNZWGMSAPM-UHFFFAOYSA-N	154.121	0.646	0	40	ACAB	
C/C=C/C(=O)N[C@@H]1CCCOC1	82473453	MHXLZQNSMLGZIJ-BYDTYLDUSA-N	169.224	0.858	0	40	ACAB	
Cc1ccc(CN)cc1S(C)(=O)=O	82638466	KMGIUEVURYGDAE-UHFFFAOYSA-N	199.275	0.857	0	40	ACAB	
COC(=O)c1c[nH]c2nccc(N)c12	214887494	RMGATXOPRNDRGS-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
C[C@H]1C(=O)Nc2ncncc21	238436964	CJOFHORAGAOJEB-SCSAIBSYSA-N	149.153	0.532	0	40	ACAB	
CC1(C)C[C@@]12C(=O)N=CNC2=O	256054968	YNUVAQWUSGEXSZ-UHFFFAOYSA-N	166.180	0.087	0	40	ACAB	
C[C@H]1CN([C@@H]2CC[C@@H]2O)C[C@@H](C)O1	307623658	QTLMMBKPFMRYCL-RGOKHQFPSA-N	185.267	0.619	0	40	ACAB	
O=C(N[C@H]1COC[C@@H]1F)C1CC1	585298940	USVKONQLVCKZNW-BQBZGAKWSA-N	173.187	0.250	0	40	ACAB	
O=c1c(=O)c2c3c(ccc12)OCO3	367434	AMQWTHOWEFHEJE-UHFFFAOYSA-N	176.127	0.165	0	40	ACAB	
CCNC(=O)N1C[C@@H]2CC[C@H](C1)N2C	1560211	JFGSOXQAXPONNA-DTORHVGOSA-N	197.282	0.494	0	40	ACAB	
CC[C@@H](C)c1n[nH]c(N)n1	3723205	MSLQHPCPTQDLBO-SCSAIBSYSA-N	140.190	0.900	0	40	ACAB	
Cn1ccc(-c2cc(C(=O)O)[nH]n2)n1	5941962	GVFOWDULHNUZGS-UHFFFAOYSA-N	192.178	0.508	0	40	ACAB	
CCS(=O)(=O)NC[C@H]1CCCO1	6048758	PSVNTTKMSNSOLL-SSDOTTSWSA-N	193.268	0.105	0	40	ACAB	
C[C@H]1CC[C@@H](C)S1(=O)=O	16676935	SHTXSOQYINWPDN-OLQVQODUSA-N	148.227	0.972	0	40	ACAB	
CCCN1CCOCC1	19075754	NMILGIZTAZXMTM-UHFFFAOYSA-N	129.203	0.729	0	40	ACAB	
Nc1cnc2n1CCCC2	19091410	UEFVKXYRGZDERM-UHFFFAOYSA-N	137.186	0.802	0	40	ACAB	
CN[C@@H](C)C(=O)NC(C)(C)C	20314133	NZRFUGZHULPSLC-LURJTMIESA-N	158.245	0.509	0	40	ACAB	in-vitro
Cn1c(Cl)cnc1CO	34332907	WVYWXQMEOXPVNO-UHFFFAOYSA-N	146.577	0.566	0	40	ACAB	in-vitro
N[C@H]1C2C[C@@H]3C[C@H](C2)CC1(O)C3	35087331	PRJMANGDYDEYMM-ZYXJHOAFSA-N	167.252	0.885	0	40	ACAB	
C=CC(=O)NC1CC1	35219960	LCXIFAOALNZGDO-UHFFFAOYSA-N	111.144	0.451	0	40	ACAB	
CC(=O)O[C@H](C)n1cncn1	35923535	RWVAMJREFKTNFH-RXMQYKEDSA-N	155.157	0.360	0	40	ACAB	
O=C(CO)NCc1ccccc1Cl	36761533	SPYMVNIJSCKAMY-UHFFFAOYSA-N	199.637	0.949	0	40	ACAB	
C[C@H]1CN(C)C[C@H](C)O1	41363262	APOJIILNJVLCQE-BQBZGAKWSA-N	129.203	0.725	0	40	ACAB	in-vitro
COc1ncc2c(n1)CNC2	42784267	RJOIPLYQYPCIKX-UHFFFAOYSA-N	151.169	0.088	0	40	ACAB	
O=C(O)[C@H]1CC[C@@H](C(F)(F)F)N1	57219043	SWUGLMJWGYDVDN-DMTCNVIQSA-N	183.129	0.754	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2N	57219119	MVDURHAWUZLLLY-BWZBUEFSSA-N	198.266	0.953	0	40	ACAB	
Cc1cc(C)n2nc(CO)cc2n1	72209662	KQBRHRNZAWODIL-UHFFFAOYSA-N	177.207	0.838	0	40	ACAB	
CC(=O)c1cc(C(=O)O)cn1C	76595732	NXAFCOQBLGSBCP-UHFFFAOYSA-N	167.164	0.926	0	40	ACAB	
O=C1NCC[C@]12CNCCC2(F)F	79036058	ALRAUTOZNBVFQT-ZETCQYMHSA-N	190.193	0.121	0	40	ACAB	
CC[C@H]1CNC[C@@H](C)S1(=O)=O	85305381	YCVZVZXFQJHXTM-RQJHMYQMSA-N	177.269	0.172	0	40	ACAB	in-vitro
OCc1cnn(CCF)c1	87777164	ASXKAJSANDVQHN-UHFFFAOYSA-N	144.149	0.345	0	40	ACAB	
Cc1nccnc1OC1CCNCC1	95069457	XDFBBONKSZPSPR-UHFFFAOYSA-N	193.250	0.916	0	40	ACAB	
CCOC(=O)Cc1[nH]c(=O)ccc1C	95836901	DEMJGYBVFIONOP-UHFFFAOYSA-N	195.218	0.789	0	40	ACAB	
CNC[C@H]1C[C@@H]1CN1CCOCC1	96509382	ZISGBLSYKULQTD-NXEZZACHSA-N	184.283	0.174	0	40	ACAB	
CCC[C@@]1(CO)CCCN1	98095424	NLFIJUIPLVTYCL-QMMMGPOBSA-N	143.230	0.901	0	40	ACAB	in-vitro
O=C(O)C1=C(C(=O)O)[C@@H]2C=C[C@@H]1C2	100030549	NRIMHVFWRMABGJ-RFZPGFLSSA-N	180.159	0.658	0	40	ACAB	
CCC[C@@H]1C[C@@H](O)[C@@H](C)N1	217869979	QNAXHLUKZMFBNY-BWZBUEFSSA-N	143.230	0.898	0	40	ACAB	
COc1cc2ncc(CN)c(C)n2n1	225725613	RLFKUPULWCNVJO-UHFFFAOYSA-N	192.222	0.505	0	40	ACAB	
CCN1C[C@H]2CNC[C@@H](C2)[C@H]1C	252487153	SSJIOHNRDMEFLC-OPRDCNLKSA-N	168.284	0.936	0	40	ACAB	
C[C@@H]1CCC(=O)N1[C@@H]1CCCNC1	256054679	XIEHMKKRXBQGCP-RKDXNWHRSA-N	182.267	0.749	0	40	ACAB	
CC(=O)O[C@H]1CC[C@@H]1O	306756958	MWOBDFJOGPXZOH-WDSKDSINSA-N	130.143	0.073	0	40	ACAB	
CC[C@@H](C)NC(=O)c1cn(C)nc1N	953009243	DCKVKQNFVWCGPJ-ZCFIWIBFSA-N	196.254	0.531	0	40	ACAB	
Nc1ccc(C2(CO)COC2)cc1	1772820966	QYVXXZQGMHBKIA-UHFFFAOYSA-N	179.219	0.529	0	40	ACAB	
C[C@@H](NO)C(C)(C)NO	492813	PFTRYAJJOLIQIG-SCSAIBSYSA-N	134.179	0.111	0	40	ACAB	
NC(=O)NC1(C(=O)O)CCCC1	1665631	YDLPVKMKYCXPAQ-UHFFFAOYSA-N	172.184	0.052	0	40	ACAB	
CC[C@H](C)NCC(=O)O	2032938	IVCQRTJVLJXKKJ-YFKPBYRVSA-N	131.175	0.459	0	40	ACAB	in-vitro
CC[C@]1(C(C)C)NC(=O)NC1=O	2048258	OWPKRUBICRFJHU-MRVPVSSYSA-N	170.212	0.631	0	40	ACAB	in-vitro
N=C(N)S[C@@H]1CCC[C@@H]1O	4429056	YELLSUMDMDZXJI-CRCLSJGQSA-N	160.242	0.526	0	40	ACAB	
O=C(CNCc1ccco1)NC1CC1	4894553	HUYOGUQLYREWKM-UHFFFAOYSA-N	194.234	0.648	0	40	ACAB	
O=C(O)[C@@H]1CCN(C2CC2)C1=O	11890522	LHBAWQAZRPIKPC-ZCFIWIBFSA-N	169.180	0.082	0	40	ACAB	in-vitro
CC[C@@H](C)NCCCN	19736857	RGAYJNGHWOMPBI-SSDOTTSWSA-N	130.235	0.723	0	40	ACAB	
Cc1ncc(CCO)s1	32167703	MAVHUYMYIPOYCL-UHFFFAOYSA-N	143.211	0.986	0	40	ACAB	
CCOC(=O)N1C(=O)CSC1=O	32594599	FNXJXKDQSFXRQW-UHFFFAOYSA-N	189.192	0.838	0	40	ACAB	
Cc1nnc(NN)n1-c1ccccc1	32627158	KJRVPEQUBAHPFW-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	in-vitro
NCc1ccn2ccnc2c1	36243342	JOQDUOWWWPMEHJ-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	in-vitro
CCCNC(=O)[C@@H]1C[C@H]1C(=O)O	37461261	MFJDMIIPBZYPEZ-PHDIDXHHSA-N	171.196	0.233	0	40	ACAB	
COCCO[C@@H]1CCC[C@@H]1O	44222533	DQOUFWPLWPEPLL-JGVFFNPUSA-N	160.213	0.563	0	40	ACAB	
CCO/C=C\[C@](O)(CN)C(F)(F)F	56659263	UMACIHMNGIOELS-SYDCGGLASA-N	199.172	0.789	0	40	ACAB	
Nc1nnc2cncc(Cl)n12	63539689	BGLCATULDGAIDO-UHFFFAOYSA-N	169.575	0.360	0	40	ACAB	
C1C[C@H]2CO[C@@H](C1)CN2	68577077	ZOOFGOIZHNLOSH-BQBZGAKWSA-N	127.187	0.527	0	40	ACAB	
CONC(=O)C1CC1	70275316	ROYSUUHOZBPLBK-UHFFFAOYSA-N	115.132	0.074	0	40	ACAB	
Cc1cnc2n1C[C@@H](N)CC2	70626521	ZIRKZQMHBYDQLA-ZETCQYMHSA-N	151.213	0.465	0	40	ACAB	
Nc1ccnn1[C@H]1CCOC1	70969756	BNUMHWPXAWWQCB-LURJTMIESA-N	153.185	0.427	0	40	ACAB	
N[C@@H]1CCC2(C1)OCCO2	71488815	FTUCRLHGAZBPBK-ZCFIWIBFSA-N	143.186	0.241	0	40	ACAB	in-vitro
OCCCOC(F)(F)F	71792911	DKJIZESVWJPTPV-UHFFFAOYSA-N	144.092	0.905	0	40	ACAB	in-vitro
C[C@]1(O)CCC[C@H](N)C1	75523331	BOGDMYSQASBAPE-BQBZGAKWSA-N	129.203	0.639	0	40	ACAB	
CC1([C@]2(C)NC(=O)NC2=O)CC1	83825766	MMWORVYFDAWNKD-MRVPVSSYSA-N	168.196	0.385	0	40	ACAB	in-vitro
COC(=O)C1CC(CO)C1	85210344	LQUXXSRNBCFGDV-UHFFFAOYSA-N	144.170	0.178	0	40	ACAB	in-vitro
O[C@@H]1CCCc2n[nH]cc21	95221185	KMVPZFQPMBEGDF-SSDOTTSWSA-N	138.170	0.779	0	40	ACAB	
CCO[C@@H]1CC(=O)[C@]12CCCO2	95347956	GSYAMIGDGVVWAF-RKDXNWHRSA-N	170.208	0.914	0	40	ACAB	
O=C([C@H]1C[C@]12CCNC2)N1CCCC1	96227083	DKRWOEDPNJZVNW-KOLCDFICSA-N	194.278	0.608	0	40	ACAB	
CN1[C@H]2CCC[C@H]1CNC2	100387741	NHNRLASXGHTJKZ-YUMQZZPRSA-N	140.230	0.443	0	40	ACAB	
CCOC(=O)[CH-]C(=O)C(F)(F)F	100912690	SISAIKKLRXCYLN-UHFFFAOYSA-N	183.105	0.885	0	40	ACAB	
C#CCc1ncc[nH]1	101246076	VWWMOCYRKJTHHC-UHFFFAOYSA-N	106.128	0.585	0	40	ACAB	
O=Cc1nc(C2CC2)n[nH]1	108331070	LAFNRKKPUXHBMD-UHFFFAOYSA-N	137.142	0.495	0	40	ACAB	
CC[C@H](O)COC1COC1	165615869	BSNQRSDJPHJEOS-LURJTMIESA-N	146.186	0.173	0	40	ACAB	
CS(=O)(=O)[C@H]1CCCCC(=O)N1	169274709	JAZUOIQMODKXCC-ZETCQYMHSA-N	191.252	0.047	0	40	ACAB	
CC(C)N1CC[C@@H](N)[C@H](F)C1	200321322	WHUGASPCEPXQQM-HTQZYQBOSA-N	160.236	0.766	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](N)[C@@H]21	214110615	QYWHMAGYAFGLJH-GJMOJQLCSA-N	198.266	0.953	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@H]1[C@H]2N	256051014	HJUZIIQQYJQZGQ-NGJRWZKOSA-N	169.224	0.533	0	40	ACAB	
CCOC[C@@H]1CNCc2cnn(C)c21	306128466	HAXQGLSYMBBMOO-VIFPVBQESA-N	195.266	0.643	0	40	ACAB	
N=C(N)[C@H]1CCc2c[nH]nc2C1	575424480	LRTLSTQKOFDMPE-YFKPBYRVSA-N	164.212	0.451	0	40	ACAB	
c1cnc(O[C@H]2CCOC2)nc1	585653802	LBDAHNOIXNUOBA-ZETCQYMHSA-N	166.180	0.644	0	40	ACAB	
O=C1O[C@H]2CCC[C@@H]1O2	394836	FDTQYEHORIQWRC-WHFBIAKZSA-N	128.127	0.438	0	40	ACAB	
COc1ccc(NC(=O)CN)cc1	1566885	MAVJTZKUNOKGPF-UHFFFAOYSA-N	180.207	0.592	0	40	ACAB	
COC(=O)/C(C)=C/n1ccccc1=O	1586177	LHFWBJWQSQFBGW-BQYQJAHWSA-N	193.202	0.882	0	40	ACAB	
N[C@H](CC(=O)O)c1ccoc1	2387376	DWJKCGVVFLNGRV-ZCFIWIBFSA-N	155.153	0.754	0	40	ACAB	
NC(=O)Nc1ccc(NC(N)=O)cc1	3187031	DPRNGQDPBFKLCK-UHFFFAOYSA-N	194.194	0.668	0	40	ACAB	
CC(C)COC(=O)N[C@H](C)C(=O)O	4320898	VWQIYWSAAIOXPB-ZCFIWIBFSA-N	189.211	0.842	0	40	ACAB	
CNC(=O)C(=O)Nc1cccc(F)c1	4402088	KDHPYJKJFKNSAQ-UHFFFAOYSA-N	196.181	0.510	0	40	ACAB	
C[C@@]1(C(=O)O)CC12C[C@@]2(C)C(=O)O	4728618	KBRFBMYJZWMKBM-JVIMKECRSA-N	184.191	0.962	0	40	ACAB	
C[C@H]1CCC[C@@]12NC(=O)NC2=O	4769437	BLUBYZQXVVYGLV-YLWLKBPMSA-N	168.196	0.385	0	40	ACAB	
NC(=O)c1cc(=O)[nH]c2ccccc12	5635557	GBSMDMHOLCNPCU-UHFFFAOYSA-N	188.186	0.627	0	40	ACAB	in-vitro
O=C(O)CCCC[C@H](O)CC(=O)O	12493571	ARJZZFJXSNJKGR-LURJTMIESA-N	190.195	0.467	0	40	ACAB	endogenous,in-man
CC(=O)N1Cc2c(nc[nH]c2=O)[C@H]1C	17428940	CYDGNUWTYRASNO-RXMQYKEDSA-N	193.206	0.193	0	40	ACAB	
COC(=O)CNCC(C)C	19885283	PHSQMNIJNHEJNJ-UHFFFAOYSA-N	145.202	0.405	0	40	ACAB	
Cn1nccc1[C@@H]1CCCN1CCN	22763219	GSTXBZNAKUVJKJ-JTQLQIEISA-N	194.282	0.516	0	40	ACAB	
CCNC(=O)Cn1nc(C)cc1C	32836469	HUSLNNRGSZMRHX-UHFFFAOYSA-N	181.239	0.636	0	40	ACAB	
CN(C)C(=O)CC(C)(C)C(=O)O	34174327	DKDFLSFWZUWQDN-UHFFFAOYSA-N	173.212	0.576	0	40	ACAB	
C[C@H](C1CC1)N1C[C@@H](C(=O)O)CC1=O	35732608	XUFYOGMNCYGKGE-SVRRBLITSA-N	197.234	0.718	0	40	ACAB	
CC(=O)[C@]1(F)CCOC1=O	38282070	YJBYWKDEVMXEGG-ZCFIWIBFSA-N	146.117	0.231	0	40	ACAB	
O=C(O)C[C@@H]1CCC[C@H]1O	39275663	WWGSGBFRODAXAP-NTSWFWBYSA-N	144.170	0.622	0	40	ACAB	
OCCCCNC1CCOCC1	43445503	SFJRBAUVSVDRRB-UHFFFAOYSA-N	173.256	0.528	0	40	ACAB	
Nc1cc(CC2CC2)n[nH]1	49730763	LPERNHZGUOJPEU-UHFFFAOYSA-N	137.186	0.944	0	40	ACAB	
NC[C@@H]1C[C@@H]2CCCCN2C1	68575818	XIGLLLYLIZSLNU-IUCAKERBSA-N	154.257	0.820	0	40	ACAB	in-vitro
C[C@H]1CCC[C@@H]1NCCO	70829498	VZZLRLOGBIIRNV-YUMQZZPRSA-N	143.230	0.757	0	40	ACAB	in-vitro
C[C@H](O)[C@@H]1CCOC1	72275950	ARDSHQRPKXPELC-NTSWFWBYSA-N	116.160	0.404	0	40	ACAB	in-vitro
CC(C)N(C)[C@@H]1CCN(CCO)C1	79418462	ZCQKEUXSWHTOLF-SNVBAGLBSA-N	186.299	0.393	0	40	ACAB	
CS[C@@H]1CNC[C@@H]1N(C)C	82164082	GZXRMSQJHZBCEH-NKWVEPMBSA-N	160.286	0.251	0	40	ACAB	in-vitro
Cc1cc(NCO)ccc1NCO	87489293	NBMJAIRVSJCAMK-UHFFFAOYSA-N	182.223	0.718	0	40	ACAB	
CC1(C)C[C@@H](N)C[C@H](C(=O)O)O1	88189418	JXNDAKJAHWILAJ-NTSWFWBYSA-N	173.212	0.356	0	40	ACAB	
O=C(O)c1cc2c[nH]nc2cc1O	89157358	CUVVCIRUTFVDQO-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	
Cc1cc(C=O)n(CCF)n1	95098656	GTEDIHSWLNJNOG-UHFFFAOYSA-N	156.160	0.974	0	40	ACAB	
CCn1ccc(-c2cc(N)[nH]n2)n1	96524302	PLKMCUOWIQOMEZ-UHFFFAOYSA-N	177.211	0.875	0	40	ACAB	
O=c1scnn1Cc1ccon1	97165109	DIXJMFUNCWMOFK-UHFFFAOYSA-N	183.192	0.341	0	40	ACAB	
O[C@H]1OCC[C@H]1F	98175089	OWECLWPCZDIVDL-DMTCNVIQSA-N	106.096	0.063	0	40	ACAB	
O=C1NC(=O)[C@@]2(C[C@H]3CC[C@H]2C3)N1	103612362	WXMYOZGTBIDFEA-WATHFIQWSA-N	180.207	0.385	0	40	ACAB	
COC(=O)CC1[C@H]2CC[C@H]1CNC2	108295705	ICDKKIRYPIIZGY-YUMQZZPRSA-N	183.251	0.795	0	40	ACAB	
CCOC(=O)[C@]12CNCC[C@@H]1C2	218418094	YBKIYPUZUSZZFL-VXNVDRBHSA-N	169.224	0.549	0	40	ACAB	
CC1(C)[C@H]2CC[C@@]1(C(=O)O)NC(=O)C2	225803174	VQGDZQSGIKWQMP-WKEGUHRASA-N	197.234	0.766	0	40	ACAB	
COc1ccc(C2CNC2)cn1	238357995	LSASUOREGLGDRY-UHFFFAOYSA-N	164.208	0.777	0	40	ACAB	
Cn1c(=O)c(N)cc2cccnc21	242687459	UGSHOERSGJTYGS-UHFFFAOYSA-N	175.191	0.516	0	40	ACAB	
CN1C(=O)[C@H](N)C12CCCCC2	256054708	XLBKHNVNCUSSIO-ZETCQYMHSA-N	168.240	0.489	0	40	ACAB	
Cn1cccc1[C@H]1CNC[C@@H]1CO	409424274	XWBFZZXPQGKHSW-BDAKNGLRSA-N	180.251	0.320	0	40	ACAB	
CNC(C)=CC(=O)OC	1857775726	QAKYFFYZPIPLDN-UHFFFAOYSA-N	129.159	0.283	0	40	ACAB	
CC1=N[C@H](C(C)C)C(=O)O1	1624609	VSYHWTNTZROWMJ-ZCFIWIBFSA-N	141.170	0.986	0	40	ACAB	
CSc1cc(N)nc(=O)[nH]1	1677537	JNCLHAIJSNQOCT-UHFFFAOYSA-N	157.198	0.074	0	40	ACAB	
CC(=O)OC[C@@H]1CCC(=O)N1C(C)=O	6022452	KVECWXYLPNBJOG-QMMMGPOBSA-N	199.206	0.087	0	40	ACAB	in-vitro
CSc1ncc(C)c(=O)[nH]1	8616644	TVPRITKRWWSQFW-UHFFFAOYSA-N	156.210	0.800	0	40	ACAB	
C[C@H](N)[C@H](C)n1cccn1	11848810	JUJSJFUYRXZKCK-BQBZGAKWSA-N	139.202	0.791	0	40	ACAB	in-vitro
C[C@H]1CNc2ncnn2C1	18554962	DQEATIOSWBTXDG-YFKPBYRVSA-N	138.174	0.340	0	40	ACAB	
CCN1CCN([C@@H](C)C(=O)O)CC1	19850369	LFXONUASTZCXSI-QMMMGPOBSA-N	186.255	0.097	0	40	ACAB	
CC[C@@H](CN)N1CCCC1	20283437	WMFCMIRCRKQLRO-QMMMGPOBSA-N	142.246	0.820	0	40	ACAB	in-vitro
CCc1cc(CN2CCNCC2)on1	22763281	DEKSHZPEGLGNDP-UHFFFAOYSA-N	195.266	0.642	0	40	ACAB	
Cc1cc(O)nc2ncnn12	32107546	BOPVGQUDDIEQAO-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
O=C(O)[C@H]1CCSC1	34099551	BSNQHVPRAPQLSW-BYPYZUCNSA-N	132.184	0.824	0	40	ACAB	in-vitro
CCOc1cc(N)ncn1	39053745	UQLUVBGBWSHZDK-UHFFFAOYSA-N	139.158	0.458	0	40	ACAB	in-vitro
COc1cc(N)c(O)cc1OC	39643402	DSRNAJDVFNETPG-UHFFFAOYSA-N	169.180	0.992	0	40	ACAB	
CCOCCN1CCNC[C@H]1C	54372581	JVTFIDMHJVTPQF-SECBINFHSA-N	172.272	0.317	0	40	ACAB	
CC[C@@H]1C[C@@H]1CN	54588217	PLCCCMJDLVVFPX-PHDIDXHHSA-N	99.177	0.991	0	40	ACAB	
CCNC(=O)CN(C)[C@H](C)C1CC1	58403739	IDXFGCQDUAQUOD-MRVPVSSYSA-N	184.283	0.853	0	40	ACAB	
CC(C)N1CCNC[C@H]1CCO	66054485	PVHFBMLZMPINQS-SECBINFHSA-N	172.272	0.051	0	40	ACAB	
COc1cc2nc[nH]c2cn1	66322781	KDCBSGMLZJGPMW-UHFFFAOYSA-N	149.153	0.967	0	40	ACAB	
C[C@@]1(CO)CCC[C@@H]1N	71372412	VGJDOVOKSWFTCD-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	in-vitro
Cc1noc([C@@]2(C)CNCCO2)n1	72344526	RCTYQWLRSYJQKE-MRVPVSSYSA-N	183.211	0.213	0	40	ACAB	
N[C@@H]1CCn2c1nnc2C(F)(F)F	74271114	QUMTYTONAKJXNP-GSVOUGTGSA-N	192.144	0.700	0	40	ACAB	
CN[C@H]1c2ccccc2C[C@@H]1O	82144588	XRSKXRSFBQMVOK-UWVGGRQHSA-N	163.220	0.864	0	40	ACAB	
COC(=O)/C=C/CCOC(C)=O	83319081	UJRPJGSXRAFURV-HWKANZROSA-N	172.180	0.669	0	40	ACAB	
CC(C)[S@](=O)C(F)(F)C(=O)O	83823254	USUHQUWQPJOYKA-LLVKDONJSA-N	186.179	0.821	0	40	ACAB	
O=C1COc2ccc(C(=O)O)nc2N1	91297228	GJSZXSXYEKSOAN-UHFFFAOYSA-N	194.146	0.111	0	40	ACAB	in-vitro
CCOC(=O)c1cn2c(n1)CCCN2	96675781	VBUJESRXCROQII-UHFFFAOYSA-N	195.222	0.550	0	40	ACAB	
NC1C[C@H]2CC[C@H](C1)C2=O	103698009	FAVUHQPFRIVPBR-PHDIDXHHSA-N	139.198	0.703	0	40	ACAB	
O=C(O)CN1C[C@H]2C[C@@H]2C1	107115762	XCNKJGVDWWSZIE-PHDIDXHHSA-N	141.170	0.023	0	40	ACAB	
Cc1cc(N)cnc1[C@H]1CNC(=O)C1	199780577	REDNEAHALGDLGR-SSDOTTSWSA-N	191.234	0.576	0	40	ACAB	
CC(C)[C@@H](N)COP(=O)(O)O	205907049	PZMPTCQVFQXIFM-YFKPBYRVSA-N	183.144	0.079	0	40	ACAB	
COCCN1CCN[C@@H]2CCCC[C@@H]21	225711883	ZDFKEJGHNISBGQ-MNOVXSKESA-N	198.310	0.849	0	40	ACAB	
Cn1ccc2c(CN)ncnc21	238550882	WFMKVUWVUXCRGA-UHFFFAOYSA-N	162.196	0.427	0	40	ACAB	
N[C@@H]1[C@@H]2CCCO[C@@H]21	238852705	HEOZZUBPQNUUPG-JKUQZMGJSA-N	113.160	0.123	0	40	ACAB	in-vitro
C[C@@H]1C[C@H]2CNC[C@H]2N1C	238854043	MIIAFOPRAQVZDS-GJMOJQLCSA-N	140.230	0.298	0	40	ACAB	
CCn1cc2c(n1)CNC[C@@H]2COC	306143568	YFQJXDNFTCSYDY-MRVPVSSYSA-N	195.266	0.736	0	40	ACAB	
NC(=O)NC(=O)NCc1ccccc1	1646607	VHZFQGVFPZEVFG-UHFFFAOYSA-N	193.206	0.565	0	40	ACAB	
N#CNS(=O)(=O)c1ccccc1	1703100	XWKAGDYOTYFYPW-UHFFFAOYSA-N	182.204	0.446	0	40	ACAB	
Cc1cccc(C(=O)NCCO)c1	3329529	DSXVTSRXHLBTKX-UHFFFAOYSA-N	179.219	0.717	0	40	ACAB	
NC(=S)N1CC=CCC1	5567022	HYRXWBPFHNLAHQ-UHFFFAOYSA-N	142.227	0.492	0	40	ACAB	
O=c1c2ccccc2n2n1C[C@H](O)C2	5885534	KEWOROKNYKKUFU-SSDOTTSWSA-N	190.202	0.178	0	40	ACAB	
Sc1nnnn1C1CC1	7715489	GBAMURSLHHWGCH-UHFFFAOYSA-N	142.187	0.297	0	40	ACAB	in-vitro
COCCn1cc(N)ccc1=O	12896299	JREWZUYKAWPEOB-UHFFFAOYSA-N	168.196	0.077	0	40	ACAB	in-vitro
CN(N)c1ccccn1	13233179	QLNFKVFUZHBVHT-UHFFFAOYSA-N	123.159	0.392	0	40	ACAB	
O=C1Nc2ccc(O)cc2O[C@@H]1O	13481667	HDRDOKTYPONKPM-QMMMGPOBSA-N	181.147	0.042	0	40	ACAB	endogenous,in-man
COc1c(O)cc(C=O)cc1O	14775570	UAFQVVYJCLAIGY-UHFFFAOYSA-N	168.148	0.919	0	40	ACAB	
C[C@H]1c2c(cc(=O)[nH]c2O)C(=O)N1C	16958176	JWPATWNJMSFADU-BYPYZUCNSA-N	194.190	0.227	0	40	ACAB	
O[C@H](CN1CCNCC1)c1ccco1	20264215	UEEAIVAMUGLAFR-SECBINFHSA-N	196.250	0.218	0	40	ACAB	in-vitro
COc1ccc(N)cc1NC=O	22062155	GAPCMYIHVRFISC-UHFFFAOYSA-N	166.180	0.846	0	40	ACAB	in-vitro
Nc1nnc2n1CCCC2	25950326	NROGKOPHOWHPJB-UHFFFAOYSA-N	138.174	0.197	0	40	ACAB	
FCCOC1CCNCC1	42775854	ZYWSJLKFJGIJGJ-UHFFFAOYSA-N	147.193	0.725	0	40	ACAB	in-vitro
CCN[C@@H]1CCCNC1	43323615	FUTMGJAGTIOOIF-SSDOTTSWSA-N	128.219	0.348	0	40	ACAB	
CC(C)(C(=O)O)c1cnccn1	44681028	JMVKNEOJHGEWGW-UHFFFAOYSA-N	166.180	0.839	0	40	ACAB	
Nc1sc(N)c2c1CCNC2	44830497	OOEMJHYEAXACSK-UHFFFAOYSA-N	169.253	0.558	0	40	ACAB	
Cc1cc(N)nc(N(C)C)n1	50845191	HANVHICGJZMDJU-UHFFFAOYSA-N	152.201	0.433	0	40	ACAB	
COC(=O)[C@@H](O)c1ccsc1	50974339	NZCDRFOXNLBJNR-LURJTMIESA-N	172.205	0.955	0	40	ACAB	
COc1cccc([C@@](C)(O)CN)c1	55032557	OKLCAIQJWBJOJI-JTQLQIEISA-N	181.235	0.861	0	40	ACAB	
Nc1ccc2c(c1)CC[C@H](CO)O2	57348683	MQWNHLIDPINOEX-SECBINFHSA-N	179.219	0.955	0	40	ACAB	
COc1ccc(/C=C\C(N)=O)cc1N	57899115	IRGKBNYUDNRAFF-HYXAFXHYSA-N	192.218	0.776	0	40	ACAB	
CN(C)C(=O)NC1CCNCC1	60042050	CTSDPOVPQLYUOT-UHFFFAOYSA-N	171.244	0.010	0	40	ACAB	
CCn1cccc(CN)c1=O	62171183	XYZKSNZMRVOGQA-UHFFFAOYSA-N	152.197	0.327	0	40	ACAB	in-vitro
CNC1CCC(N)CC1	66354594	OBLKGLNRMMXCFW-UHFFFAOYSA-N	128.219	0.476	0	40	ACAB	in-vitro
C[C@@](N)(CN)c1cccs1	70453211	UPCDKOIYTVQKMQ-SSDOTTSWSA-N	156.254	0.881	0	40	ACAB	
Cn1nc2ccccc2c1C(N)=O	75847556	NDSQVXOWKHNRQZ-UHFFFAOYSA-N	175.191	0.672	0	40	ACAB	
CCOC(=O)C(=O)c1cccnc1F	75865427	FDSOHOMXMPVURY-UHFFFAOYSA-N	197.165	0.967	0	40	ACAB	
CCc1nc2c([nH]1)CNCC2	76589226	AGKQGPBYBOHGOV-UHFFFAOYSA-N	151.213	0.618	0	40	ACAB	
CCO[C@@H](C)C(=O)/N=c1/[nH]cc(C)[nH]1	79109953	QWLIZRCQLGLXHX-ZETCQYMHSA-N	197.238	0.504	0	40	ACAB	
CN(CCO)C[C@H]1CCCCN1C	79405867	VFRBUMDLQLLRJP-SNVBAGLBSA-N	186.299	0.395	0	40	ACAB	
Nc1cc(OC2CCNCC2)ncn1	79439379	CNVOIPFWKMXQSF-UHFFFAOYSA-N	194.238	0.190	0	40	ACAB	
O[C@@H]1CCC[C@H]1F	81174101	BDIRIPRHYULGQH-RFZPGFLSSA-N	104.124	0.869	0	40	ACAB	
Cn1ccc([C@@H]2CCCNC2)n1	82403273	JJZYWVNRQVVCJE-MRVPVSSYSA-N	165.240	0.887	0	40	ACAB	
Cc1cccc2nnc(C(=O)O)n12	84303078	CXWMOMZYTGLNEQ-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
C[C@H]1CNCCSC1	85339282	JARIEFSABMMQON-LURJTMIESA-N	131.244	0.959	0	40	ACAB	in-vitro
CC(=O)Cn1ccc(C(=O)O)n1	96517394	DSLQKKJFOICSBW-UHFFFAOYSA-N	168.152	0.170	0	40	ACAB	
OCc1nncn1CC1CC1	96530473	WAADYHDNRDVKFH-UHFFFAOYSA-N	153.185	0.180	0	40	ACAB	
C[C@H]1CN(c2nc(N)cs2)CCO1	103694656	HXWXSSZBEIPOTM-LURJTMIESA-N	199.279	0.950	0	40	ACAB	
O[C@H]1[C@@H]2[C@H]3C[C@H]4[C@H]2S[C@H]2[C@@H]1[C@H]3[C@H]42	104276113	MQOQCAIOFDSDDH-ODEHDGGASA-N	180.272	0.973	0	40	ACAB	
CC(C)(O)Cn1ccc(N)n1	113338493	QTMFWQYTTCWLLT-UHFFFAOYSA-N	155.201	0.236	0	40	ACAB	
Cc1ccnc([C@@H]2CCNC2)n1	147262855	VVHKUJGKCBIRSS-MRVPVSSYSA-N	163.224	0.862	0	40	ACAB	
Cc1ncc([C@@H](N)[C@@H]2CCCO2)cn1	217684218	JMKLXKBINPTZJT-VHSXEESVSA-N	193.250	0.964	0	40	ACAB	
C[C@H]1[C@@H](N)C(=O)N1c1ccccc1	225775670	HPWWFBYRGUSZJS-IONNQARKSA-N	176.219	0.749	0	40	ACAB	
Cc1nc(CN[C@H]2CCC[C@H]2O)no1	231806469	BOWHXCYBLWMHQF-JGVFFNPUSA-N	197.238	0.381	0	40	ACAB	
Cc1[nH]c2ncncc2c1C(=O)O	238489836	JGOFJABOTLJOQL-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	
FC(F)C1[C@H]2CNC[C@H]12	238521652	TWOADOJJSNEDES-IMJSIDKUSA-N	133.141	0.717	0	40	ACAB	
O=C(NC1CCC1)[C@@H]1CCCO1	306260326	KCWMPPPVABNPOG-QMMMGPOBSA-N	169.224	0.834	0	40	ACAB	
COc1ncc(-c2nc(C)no2)cn1	349785337	YMDLDPUAYVKYDR-UHFFFAOYSA-N	192.178	0.844	0	40	ACAB	
CC(C(=O)O)(C(=O)O)[C@@H]1CCOC1	1537958140	SYMSHLLGBHASLN-RXMQYKEDSA-N	188.179	0.198	0	40	ACAB	
C[C@H]1CC(=O)N2CCSC2=N1	560	SFRKFKTUSAUZMI-YFKPBYRVSA-N	170.237	0.710	0	40	ACAB	in-man
COC[C@@H](N)[C@H](O)c1ccccc1	409380	SNTCCWUWWYWRLN-NXEZZACHSA-N	181.235	0.694	0	40	ACAB	
CC[C@H](O)[C@@H]1CCCCN1	1692998	VCCAAURNBULZRR-YUMQZZPRSA-N	143.230	0.899	0	40	ACAB	in-vitro
CN1[C@H]2CCC[C@@H]1CNC(=O)C2	1722029	DHKKBHBCCBNHNA-JGVFFNPUSA-N	168.240	0.359	0	40	ACAB	
C[C@H](O)C[C@@H](O)C[C@@H]1CCCO1	1758773	UMLZIRVYKWDEPM-YIZRAAEISA-N	174.240	0.687	0	40	ACAB	
c1cncc(C2=NNCC2)c1	5580386	BWFGNDMFZPDNSO-UHFFFAOYSA-N	147.181	0.779	0	40	ACAB	
OCCN1C[C@@H]2CC[C@H]1C2	12343468	MZMQCWWTXDQALT-SFYZADRCSA-N	141.214	0.463	0	40	ACAB	
N[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2	12405107	JSYLGUSANAWARQ-VZFHVOOUSA-N	155.197	0.444	0	40	ACAB	
O[C@H]1CCn2nccc2C1	18558512	QGSMPWPXQRBVDP-ZETCQYMHSA-N	138.170	0.190	0	40	ACAB	in-vitro
CCCCNC(=O)[C@@H]1CSCN1	19478996	YZOKOLRCMJYJFW-ZETCQYMHSA-N	188.296	0.565	0	40	ACAB	in-vitro
C[C@@H](N)Cc1cnn(C)c1	20074847	UECWYYHRNMAMOT-ZCFIWIBFSA-N	139.202	0.310	0	40	ACAB	in-vitro
O=C(O)CSc1ccncn1	20120534	YVTAFIIHERXRSJ-UHFFFAOYSA-N	170.193	0.653	0	40	ACAB	
COC(=O)C1=CNCCC1	20444630	OHOMMMWAZVAKNI-UHFFFAOYSA-N	141.170	0.427	0	40	ACAB	in-vitro
CC(C)(O)CNCc1cccnc1	32007495	XNATUMLRHQEUDM-UHFFFAOYSA-N	180.251	0.942	0	40	ACAB	
CNC(=O)[C@H]1Cc2ccccc2O1	32843870	VYIRHJJEEBPLCM-SECBINFHSA-N	177.203	0.736	0	40	ACAB	
Cc1nc([C@H](N)c2cnn(C)c2)no1	36762189	AOPYAZMJQLMZHW-SSDOTTSWSA-N	193.210	0.160	0	40	ACAB	
CN(CCO)c1ccc(N)cc1F	37383169	ILNZTCIBRVYOJN-UHFFFAOYSA-N	184.214	0.836	0	40	ACAB	in-vitro
NC(=O)NCCc1cccnc1	37492278	TXCDVBUVNYNJPP-UHFFFAOYSA-N	165.196	0.292	0	40	ACAB	in-vitro
O=C(O)c1cccc2c1CNC2	38522829	YEJJKVAYXOGIIA-UHFFFAOYSA-N	163.176	0.988	0	40	ACAB	in-vitro
CC[C@@H]1CC[C@H](C(=O)O)NC1	39329569	VUXDCBPGTJLQFW-RNFRBKRXSA-N	157.213	0.849	0	40	ACAB	
CCCN1CCNC[C@@H]1C	41166988	NNBDADVCGIOLES-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
O[C@H]([C@H]1CCOC1)C(F)(F)F	43367861	WPMRYUXKQGRDQO-CRCLSJGQSA-N	170.130	0.946	0	40	ACAB	in-vitro
Cn1cnnc1SC1CCNCC1	43501251	VCNLDCOQZZUSPQ-UHFFFAOYSA-N	198.295	0.659	0	40	ACAB	
O=C1NC(=O)/C(=C\c2ccc[nH]2)N1	45820987	CFKHSFBDILYDDW-GQCTYLIASA-N	177.163	0.195	0	40	ACAB	
C[C@]1(O)CCCC[C@@H]1N	60166797	GOMUTBIHKDUNDP-BQBZGAKWSA-N	129.203	0.639	0	40	ACAB	
Cc1[nH]ccc(=O)c1C	72230854	PTURTHBRTGJYRN-UHFFFAOYSA-N	123.155	0.992	0	40	ACAB	in-vitro
NCc1cccnc1C(=O)O	83339555	PHXQROUITYIKPX-UHFFFAOYSA-N	152.153	0.239	0	40	ACAB	
CCN1CCC[C@H](C(=O)O)C1=O	83963464	XSYCCYFJDPRSLC-LURJTMIESA-N	171.196	0.330	0	40	ACAB	
C[C@H](O)COc1ccc(C(=O)O)cn1	85391572	WIYGXAIUFUVNCI-LURJTMIESA-N	197.190	0.539	0	40	ACAB	
Cc1cn(CCF)nc1N	87775449	UNBUODBNPJQNCT-UHFFFAOYSA-N	143.165	0.743	0	40	ACAB	
C[C@H]1C[C@@H](C(=O)O)CO1	95884089	KXWUMIANQIGMCR-CRCLSJGQSA-N	130.143	0.496	0	40	ACAB	in-vitro
CN1CCN(c2cccnc2N)CC1	96029497	BOMRADAXQDYILQ-UHFFFAOYSA-N	192.266	0.416	0	40	ACAB	
C[C@@H]1NCC[S@@](=O)[C@@H]1C	104709590	JYHRQKWTPCFPJR-MYINAIGISA-N	147.243	0.115	0	40	ACAB	in-vitro
O=C(O)[C@@H]1Cc2nnc(C3CC3)n2C1	107136367	HGQPCXLZWOTNPS-ZCFIWIBFSA-N	193.206	0.412	0	40	ACAB	
Cc1cc(-c2cc(N)[nH]n2)no1	144708166	GXLNTPSGPOOMEF-UHFFFAOYSA-N	164.168	0.955	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H]1CN	196787099	ZUWRDCWIFSQITP-NTSWFWBYSA-N	143.186	0.144	0	40	ACAB	
NCCc1cc(C(=O)O)co1	217703519	JJGJCNAFAQMCQR-UHFFFAOYSA-N	155.153	0.479	0	40	ACAB	
C[C@@]1(C(F)(F)F)CNCCN1	219412658	FFUQHTSYYBWCAR-YFKPBYRVSA-N	168.162	0.500	0	40	ACAB	
CC(=O)N1[C@@H](C)[C@H](C)N[C@@H](C)[C@H]1C	225620087	VSXCRGOTCLUJJF-XSPKLOCKSA-N	184.283	0.992	0	40	ACAB	
N[C@@H]1COCC[C@@]12CCCO2	242750565	ZTIKVPGQKMGSML-SFYZADRCSA-N	157.213	0.283	0	40	ACAB	
Cn1cnnc1Sc1cnccn1	306251927	LUUHSZBXFWWGQL-UHFFFAOYSA-N	193.235	0.756	0	40	ACAB	
O[C@@H]1CCC[C@H]1Nc1ncccn1	306450533	COJMSLIMSGQSMB-HTQZYQBOSA-N	179.223	0.802	0	40	ACAB	
Cc1nc(CN(C)[C@@H]2CC[C@H]2O)no1	585297853	LDXFRBKECSQWBO-HTQZYQBOSA-N	197.238	0.333	0	40	ACAB	
O[C@@H]1CC[C@@H]1Nc1ncc(F)cn1	585298193	RGYJTQHIHBQVOY-NKWVEPMBSA-N	183.186	0.551	0	40	ACAB	
CC(C)[C@H](N)C(=O)N1CCCC1	7335	IHBAVXVTGLANPI-QMMMGPOBSA-N	170.256	0.592	0	40	ACAB	in-vivo
NC(=S)NCc1ccncc1	71287	UEVXNMMNVVJTRI-UHFFFAOYSA-N	167.237	0.415	0	40	ACAB	
COC(=O)[C@H]1C(C)[C@@H]1C(=O)OC	164046	RXDPFIPAMAIMFJ-WDSKDSINSA-N	172.180	0.215	0	40	ACAB	
CCOCCCCS(=O)(=O)O	1641130	BFAFGNSVYSUTDU-UHFFFAOYSA-N	182.241	0.691	0	40	ACAB	
CCCCCNC(=O)[C@@H](C)O	1641143	CBHYPXXMQKAMNM-SSDOTTSWSA-N	159.229	0.674	0	40	ACAB	
Cc1nc(N)nc2c1CC[C@@H](O)S2	2035545	PIHUGIWDQMUROZ-LURJTMIESA-N	197.263	0.724	0	40	ACAB	
NC(=O)NCCOc1ccccc1	2171076	MLKMNEMDFNGPBH-UHFFFAOYSA-N	180.207	0.734	0	40	ACAB	
Nc1nn(CC(=O)O)cc1Cl	2537411	XGAMEXYJSYDWLB-UHFFFAOYSA-N	175.575	0.203	0	40	ACAB	
N[C@]1(C(=O)O)C[C@H]2CC[C@@H]1C2	4528695	MPUVBVXDFRDIPT-SHYZEUOFSA-N	155.197	0.589	0	40	ACAB	
CC[C@]1(C)N[C@H](C(=O)O)CS1	5180967	HKDAFCRJEPXVCP-CAHLUQPWSA-N	175.253	0.902	0	40	ACAB	
CC(=N)N1N=C(C)C[C@@]1(C)O	5416571	OZLGTAYUNAAMDF-SSDOTTSWSA-N	155.201	0.774	0	40	ACAB	
C[C@@H]1CN=C(N)S1	5530583	IKFLLHVVKJTHAH-GSVOUGTGSA-N	116.189	0.436	0	40	ACAB	
COC(=O)C1=CCCN(N=O)C1	5700803	NXEUEKXJAAVKCT-UHFFFAOYSA-N	170.168	0.473	0	40	ACAB	in-vitro
COP(N)(=O)OC	5997993	IPZOLVGIGPKBJL-UHFFFAOYSA-N	125.064	0.346	0	40	ACAB	
CCCN1C(=O)CNC1=S	7262256	IHKDRPOYGQYGPI-UHFFFAOYSA-N	158.226	0.113	0	40	ACAB	in-vitro
CCOC(=O)[C@H](CC)N1CCCC1=O	13559017	SHDMCZAXOGVTRN-QMMMGPOBSA-N	199.250	0.951	0	40	ACAB	in-vitro
OCCn1nccc1C1CC1	18001608	KLEJXMQROPZNDF-UHFFFAOYSA-N	152.197	0.753	0	40	ACAB	
CCNC(=O)[C@@H]1CCCCN1	19409920	LQVNNJBNMDEIHM-ZETCQYMHSA-N	156.229	0.265	0	40	ACAB	
NCCn1c(N)nc2ccccc21	26466328	SLKYXVMEKLCHRU-UHFFFAOYSA-N	176.223	0.577	0	40	ACAB	in-vitro
COCCC1(CN)CCOCC1	34927132	ASAQIHMTUYVBOL-UHFFFAOYSA-N	173.256	0.778	0	40	ACAB	in-vitro
O=C1COc2ccccc2N1CCO	35649938	NNYIPVLLUOYQQC-UHFFFAOYSA-N	193.202	0.404	0	40	ACAB	in-vitro
CSC[C@@H](C)N	38855755	ZXGNLASDUYGVFG-SCSAIBSYSA-N	105.206	0.697	0	40	ACAB	in-vitro
COC(=O)c1cccc(CCN)c1	38973478	XMXYETFVQPTTJI-UHFFFAOYSA-N	179.219	0.974	0	40	ACAB	in-vitro
Nc1ccnc2cc(O)nn12	39133753	JIRUUVRZUUVEGV-UHFFFAOYSA-N	150.141	0.017	0	40	ACAB	
N[C@@H]1C[C@H]1C1CC1	51690978	SZVQRCAIAVDYOF-NTSWFWBYSA-N	97.161	0.744	0	40	ACAB	in-vitro
CCO[C@H](C)C(=O)Nc1cnn(C)c1	58173258	PXKDQMUHSAKNFH-SSDOTTSWSA-N	197.238	0.784	0	40	ACAB	
CC(C)[C@@H](CO)C(=O)O	59190320	ZNUOZUQIVRRPAD-RXMQYKEDSA-N	132.159	0.336	0	40	ACAB	in-vitro
CC(=O)NCCc1cnccn1	59426535	OILNAULSRKGOMZ-UHFFFAOYSA-N	165.196	0.155	0	40	ACAB	
CC(=O)N1CCC[C@@](C)(C(=O)O)C1	62868248	XKRIIUMSTPLLOI-SECBINFHSA-N	185.223	0.720	0	40	ACAB	
CC(C)c1nc2n(n1)C[C@@H](N)CC2	68587429	XXCAWUPUVSNZBS-ZETCQYMHSA-N	180.255	0.675	0	40	ACAB	in-vitro
O[C@@H]1CCO[C@]2(CCOC2)C1	69852945	KQNMYMQMKJZLAB-HTQZYQBOSA-N	158.197	0.317	0	40	ACAB	in-vitro
O[C@@H]1CNC[C@H]1Cc1ccccn1	76602657	PCRIJQXJHSQHAM-PSASIEDQSA-N	178.235	0.204	0	40	ACAB	
NC[C@@H](CC(=O)O)C1CC1	78724768	GMMGKUPDAMGCEW-ZCFIWIBFSA-N	143.186	0.446	0	40	ACAB	
NCCc1ccnc(Cl)n1	79046015	DSKLAIYJOPFZNE-UHFFFAOYSA-N	157.604	0.631	0	40	ACAB	
CNCc1ccc(C(=O)OC)cn1	82045911	PKYCRULWUHRDJV-UHFFFAOYSA-N	180.207	0.588	0	40	ACAB	
CN1C[C@H]2CC[C@H](CN)C[C@@H]2C1	82401694	KMKLGROJUUVCRC-IVZWLZJFSA-N	168.284	0.923	0	40	ACAB	
Cn1cccc1-c1cc(N)n[nH]1	83962880	ZTSNTRIQWUHICB-UHFFFAOYSA-N	162.196	0.997	0	40	ACAB	
C[C@@H](NN)C(F)(F)F	85343196	YPZSTBLQZNOTDH-UWTATZPHSA-N	128.097	0.401	0	40	ACAB	
C[C@H]1COc2c(C(=O)O)cnn2C1	90397455	ZLWNTPNSLMXJIO-RXMQYKEDSA-N	182.179	0.610	0	40	ACAB	
COCc1nc([C@@H](N)C(C)C)n[nH]1	95534750	VDGZZWOEGABSMU-ZETCQYMHSA-N	184.243	0.607	0	40	ACAB	
O=C(O)c1cccc2c1C(=O)NC2=O	95883911	BADJECWYJALBEL-UHFFFAOYSA-N	191.142	0.268	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@H]2CC[C@H]1NC2	106853349	SULXPXJOORYEFJ-KVQBGUIXSA-N	141.170	0.069	0	40	ACAB	
COC(=O)[C@H](C)[C@@H]1CCCNC1	107333081	TTYJHBMVCJYYQI-HTQZYQBOSA-N	171.240	0.795	0	40	ACAB	in-vitro
CNC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	225504507	WHQJQNXRFYMTCY-XVMARJQXSA-N	167.208	0.348	0	40	ACAB	
O=Cc1ccc(O)c(CC(=O)O)c1	225720750	KWEDJHLBEHVILV-UHFFFAOYSA-N	180.159	0.832	0	40	ACAB	
CC[C@@]1(C)C[C@@]1(C(N)=O)C(=O)O	256054752	XPLDVQWJZLRJCR-JGVFFNPUSA-N	171.196	0.363	0	40	ACAB	
N[C@@H]1C=C[C@@H](F)C1	710673409	HHJJICYCBZFXPJ-RFZPGFLSSA-N	101.124	0.612	0	40	ACAB	
Nc1ccc(O)c(CO)c1	168825	WSEFOZIMAJPJHW-UHFFFAOYSA-N	139.154	0.467	0	40	ACAB	in-vitro
CC[C@@H](C)[C@H](N)CC(=O)O	170366	JHEDYGILOIBOTL-PHDIDXHHSA-N	145.202	0.835	0	40	ACAB	in-vitro
Cc1nc(C(N)=O)c(S)o1	554856	DZNLBOIOVXJJKV-UHFFFAOYSA-N	158.182	0.371	0	40	ACAB	
CCOC(=O)N1CC1	1634243	MGPDSKXOTDLPJE-UHFFFAOYSA-N	115.132	0.459	0	40	ACAB	
O=C(O)CN1CCSC1=O	4206503	JUGYDXVBEGEZGR-UHFFFAOYSA-N	161.182	0.240	0	40	ACAB	in-vitro
CCOC(=O)c1cnn2cc[nH]c12	5502156	JYHALBHATXJLAT-UHFFFAOYSA-N	179.179	0.839	0	40	ACAB	in-vitro
COC(=N)CC(=N)OC	5996697	AQVMGRVHEOWKRT-UHFFFAOYSA-N	130.147	0.624	0	40	ACAB	
COC(=O)c1cc(CO)oc1C	7978545	PPVYLXZWWRLONV-UHFFFAOYSA-N	170.164	0.867	0	40	ACAB	in-vitro
Cc1cc2n(n1)CCC(=O)N2	12505484	ZFDXQOURENRVBG-UHFFFAOYSA-N	151.169	0.534	0	40	ACAB	
COC(=O)CN1C[C@H](C)O[C@H](C)C1	14194928	SQMYBHLEAHRHMZ-OCAPTIKFSA-N	187.239	0.269	0	40	ACAB	
CCNCCCNCCCOC	19737021	VBZNNTBXYDDNPR-UHFFFAOYSA-N	174.288	0.612	0	40	ACAB	
CC(C)C(=O)Nc1nonc1N	20136148	LIVNZNLHYUVEFD-UHFFFAOYSA-N	170.172	0.246	0	40	ACAB	
C1CCN[C@@H](CN2CCOCC2)CC1	22204471	PHUZESDXHKGAHC-LLVKDONJSA-N	198.310	0.851	0	40	ACAB	in-vitro
Cc1cc(C(=O)NC2CC2)nn1C	28575506	JINSDVUTKNSFGB-UHFFFAOYSA-N	179.223	0.621	0	40	ACAB	
C[C@@H](O)[C@@H](O)/C=C/c1cccc(=O)o1	31166456	HAMNKHJHOZJTEE-FLHCDVKPSA-N	196.202	0.395	0	40	ACAB	biogenic,in-vitro
O=Cc1nc2ccccc2[nH]c1=O	34203949	OAFKMALNLWUEHO-UHFFFAOYSA-N	174.159	0.736	0	40	ACAB	
CCCCC[C@@H](O)[C@H](O)C(=O)O	39233633	HSOWPFQKRRJHNS-RQJHMYQMSA-N	176.212	0.373	0	40	ACAB	biogenic,in-vitro
NCC[C@H](O)C1CC1	41166811	ZUYFDEBXACJPLM-LURJTMIESA-N	115.176	0.106	0	40	ACAB	in-vitro
Cc1ccc([C@H](N)C(N)=O)s1	41675350	LQLDNLNAECVXEJ-LURJTMIESA-N	170.237	0.542	0	40	ACAB	
C[C@@H]1CN(c2nccs2)CCN1	52783339	SBBSBSJOPQYMFO-SSDOTTSWSA-N	183.280	0.941	0	40	ACAB	
COC(=O)CNCCC(F)(F)F	59099846	QTADNITZHKXBAB-UHFFFAOYSA-N	185.145	0.701	0	40	ACAB	in-vitro
COC1=CC(=O)NCCC1	59360192	YEALVHNCGQJEED-UHFFFAOYSA-N	141.170	0.427	0	40	ACAB	
Cc1nsc(C(=O)O)n1	59771410	XXFNWMYNGDPHGX-UHFFFAOYSA-N	144.155	0.545	0	40	ACAB	
NC[C@H]1COc2cc(O)ccc2C1	64874257	AZXQBPPRVAUDMS-ZETCQYMHSA-N	179.219	0.902	0	40	ACAB	
C[C@@]1(CO)CCC[C@H]1N	71372418	VGJDOVOKSWFTCD-RQJHMYQMSA-N	129.203	0.496	0	40	ACAB	in-vitro
C[C@@H](CC(=O)N(C)C)[C@@H]1CCCN1	72208196	HTTJYNJAVWVPCE-IUCAKERBSA-N	184.283	0.853	0	40	ACAB	
N[C@@H]1CCOCC12CC2	82411287	AWQKKAWVXMURPP-ZCFIWIBFSA-N	127.187	0.514	0	40	ACAB	
O=C1CC(F)(F)CCN1	84305729	DLFWPDROWQRUQC-UHFFFAOYSA-N	135.113	0.532	0	40	ACAB	
O=C1C=C(Br)CN1	94568701	VEEZQOWDCYDLEF-UHFFFAOYSA-N	161.986	0.395	0	40	ACAB	
CC1(C)O[C@@H]1S(C)(=O)=O	96532735	NUABOKLYEKSLDL-SCSAIBSYSA-N	150.199	0.166	0	40	ACAB	
C1=CCN(C2CCNCC2)C1	100650432	JVDTWAMFTGWSKS-UHFFFAOYSA-N	152.241	0.610	0	40	ACAB	in-vitro
CN1C[C@H](F)C[C@H]1C(=O)O	104710377	WWTABXAXNXQPOH-UHNVWZDZSA-N	147.149	0.113	0	40	ACAB	
CC1(C)CC1(CO)CO	196144933	YHLAEYZTZDWJIQ-UHFFFAOYSA-N	130.187	0.387	0	40	ACAB	
NC(=O)[C@H]1[C@@H]2CC[C@@H]1CC2=O	216121797	WIDBCEHXNVPFNW-WYDQCIBASA-N	153.181	0.087	0	40	ACAB	
CNC(=O)[C@@H]1CC2(CCC2)CN1	256052805	OTGHWWRYEPDLBZ-ZETCQYMHSA-N	168.240	0.265	0	40	ACAB	
Cc1cc(CO)c2cnn(C)c2n1	408715442	OKZJNRJTPJLMTA-UHFFFAOYSA-N	177.207	0.769	0	40	ACAB	
Cc1ccoc1C(=O)N1CCNCC1	105610	YWQLHLCNZWMECP-UHFFFAOYSA-N	194.234	0.633	0	40	ACAB	
CNC(=O)NCC(C)C	399860	JLMRWMITMSWWCM-UHFFFAOYSA-N	130.191	0.571	0	40	ACAB	
CC(C)(CCO[N+](=O)[O-])C(=O)O	1592142	VAHDXGRNVJNJRN-UHFFFAOYSA-N	177.156	0.696	0	40	ACAB	
COc1ccn([C@H]2CCCO2)c(=O)n1	1686183	BRDWXTRXKRHTSJ-MRVPVSSYSA-N	196.206	0.561	0	40	ACAB	
C[C@@H](NC(=O)C(F)(F)F)C(=O)O	6442633	WLVJROFMCNWTBX-UWTATZPHSA-N	185.101	0.138	0	40	ACAB	
O=NNc1ncccn1	6584933	MCOPJSBJRDFMEB-UHFFFAOYSA-N	124.103	0.570	0	40	ACAB	
CC(C)CNC(=O)[C@@H]1CCCN1	11754366	BXSADHSYWIGZJV-QMMMGPOBSA-N	170.256	0.511	0	40	ACAB	
O=C(O)c1c2c(c[nH]c1=O)CCCC2	12428348	LYPCWRRGOYPJLZ-UHFFFAOYSA-N	193.202	0.952	0	40	ACAB	
COc1ccc([C@@H](O)CO)cc1OC	13340448	KFMXFWBXSCYUCM-QMMMGPOBSA-N	198.218	0.730	0	40	ACAB	in-vitro
CCC(CC)NCC(=O)N(C)C	20037212	STFHBMBVJHFNPM-UHFFFAOYSA-N	172.272	0.853	0	40	ACAB	
Cc1nc(N2CCOCC2)ccc1N	36251022	FMQLZXUYWSZEGU-UHFFFAOYSA-N	193.250	0.809	0	40	ACAB	in-vitro
CCc1nc([C@H]2CCCNC2)n[nH]1	48630917	GYKSQYIBRLTQKR-ZETCQYMHSA-N	180.255	0.834	0	40	ACAB	
C[C@H](O)C[C@H]1CCOC1	59234479	KAWCTSSAHVLUPB-NKWVEPMBSA-N	130.187	0.794	0	40	ACAB	in-vitro
Cc1c(N)cccc1S(C)(=O)=O	62723644	YOUCVRQVVRTGPQ-UHFFFAOYSA-N	185.248	0.981	0	40	ACAB	
O=C(O)[C@@H]1CCc2oncc2C1	74336934	GQMFPXJNKIUJEV-RXMQYKEDSA-N	167.164	0.864	0	40	ACAB	
O=C(O)[C@@H]1Cc2cnoc2C1	74343227	ZPOUCQDMVHSWGG-SCSAIBSYSA-N	153.137	0.474	0	40	ACAB	
CN[C@H](C(=O)O)[C@H]1CCCOC1	76599710	BUNYRWSPRBVDLW-BQBZGAKWSA-N	173.212	0.086	0	40	ACAB	
Cn1ncc2ccc(C(=O)O)nc21	82582942	ZGTRPCYLEVDUPU-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
CN(C)C(=O)c1ccncc1F	83094172	WFSKYALEBPWQJD-UHFFFAOYSA-N	168.171	0.923	0	40	ACAB	
CC1(C)NCC[C@H]1CC(=O)O	84237559	PIQKYXCKJJCWAP-LURJTMIESA-N	157.213	0.849	0	40	ACAB	
Cc1cc2c(N)ncnn2c1	84324369	KLKVKPZDFNWGMU-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
C=CC(=O)N1CCC(CC(=O)O)CC1	86573208	IPPLKSQZLTVQJU-UHFFFAOYSA-N	197.234	0.886	0	40	ACAB	
OC[C@@H]1C[C@@H](C(F)(F)F)CN1	88613763	TYOZTYVVWHZEFK-UHNVWZDZSA-N	169.146	0.519	0	40	ACAB	
CCNC(=O)N[C@H]1CC[C@H](O)CC1	100123888	BDIMVNHBVCPOFN-OCAPTIKFSA-N	186.255	0.609	0	40	ACAB	
OC[C@H]1[C@H]2C=C[C@H]([C@H]1CO)[C@@H]1C[C@H]21	104284964	NWMGERZRNVLCAR-UDLFHZNPSA-N	180.247	0.655	0	40	ACAB	
O=C(C[C@@H]1[C@@H]2CNC[C@@H]21)N1CCCC1	107253893	GPLFUKVJHINQHQ-ILWJIGKKSA-N	194.278	0.464	0	40	ACAB	
Nc1ncnn2c(CCCO)ccc12	113021693	DVHCXSVQJJMMNJ-UHFFFAOYSA-N	192.222	0.236	0	40	ACAB	
OCCc1cc2c(o1)CCNC2	217472420	OBNDQMBOYWULDB-UHFFFAOYSA-N	167.208	0.460	0	40	ACAB	
COCCN1CCN[C@H]2CCC[C@H]21	218840727	JNJVAMNNEYJKDH-VHSXEESVSA-N	184.283	0.459	0	40	ACAB	
O=C(O)C(F)(F)[C@H]1CCOC1	219390102	ZYFGRURIQBHJFR-BYPYZUCNSA-N	166.123	0.743	0	40	ACAB	
CCOC(=O)Cc1c(O)nn(C)c1C	225793021	CNFLJFFUKFHURF-UHFFFAOYSA-N	198.222	0.540	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@@]1(C)c1ccco1	256053437	RLZCRYFMEMOHIW-VXNVDRBHSA-N	180.207	0.294	0	40	ACAB	
Cc1cc(C)cc(C(=O)C(O)O)c1	616580907	VYSSZORZBPFEGV-UHFFFAOYSA-N	180.203	0.797	0	40	ACAB	
CC(C)N1C[C@]2(CCCNC2)C1=O	2056226554	URMJRMRSJPUEAB-SNVBAGLBSA-N	182.267	0.607	0	40	ACAB	
CCNC(=O)CCC(=O)NCC	1694303	BMCFHZNLAGQAEP-UHFFFAOYSA-N	172.228	0.039	0	40	ACAB	
CO[C@@]12CCC[C@H]1S(=O)(=O)C2	1725393	CQRHCLRPZLRCPK-RNFRBKRXSA-N	176.237	0.353	0	40	ACAB	
N[C@H](C(=O)O)c1ccccc1C(=O)O	2508029	CDCVEEXKOMDRGS-ZETCQYMHSA-N	195.174	0.469	0	40	ACAB	
Cn1ccc(-c2cc(C(=O)O)no2)n1	2582872	AGTZWXOONIEZNL-UHFFFAOYSA-N	193.162	0.773	0	40	ACAB	
N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O	3650177	FVNKWWBXNSNIAR-SCSAIBSYSA-N	187.224	0.027	0	40	ACAB	
OCCCCNCCCCO	5113255	FTGIHCSSXPBYMX-UHFFFAOYSA-N	161.245	0.121	0	40	ACAB	
CNC(=O)N(C)C[P@@](=O)(O)OC	5430589	OAIKDKALESQDSO-UHFFFAOYSA-N	196.143	0.047	0	40	ACAB	
Cc1cc(N2CCNCC2)ncn1	11849502	QTCMVXOPACNERD-UHFFFAOYSA-N	178.239	0.195	0	40	ACAB	in-vitro
CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	18038162	WHRYLXXHLFPFNZ-KVFPUHGPSA-N	177.203	0.423	0	40	ACAB	
CCSc1nc(N)cc(=O)[nH]1	18094242	OYIIQANZEPCOQV-UHFFFAOYSA-N	171.225	0.464	0	40	ACAB	in-vitro
CCCCN(C)C(=O)CNC	19502919	PJBMEWYJYHWTBO-UHFFFAOYSA-N	158.245	0.464	0	40	ACAB	
C[C@H]1CNCC(C)(C)O1	32005362	OQUWOWHKASMPNF-LURJTMIESA-N	129.203	0.773	0	40	ACAB	in-vitro
Cn1cc(-c2cc(CN)on2)cn1	35655513	FRUCQESCGLXUNR-UHFFFAOYSA-N	178.195	0.534	0	40	ACAB	
NOCc1ccccn1	38889849	PMPPBLLDPIXDRE-UHFFFAOYSA-N	124.143	0.472	0	40	ACAB	in-vitro
NC(=O)c1[nH]nc2ccc(N)cc12	48277494	UOFWERZHSMPSPG-UHFFFAOYSA-N	176.179	0.244	0	40	ACAB	in-vitro
O=C(O)/C=C/CN1CCCC1	49934298	IVFIUBOAHQZQQJ-ONEGZZNKSA-N	155.197	0.723	0	40	ACAB	
C[C@H](CN)c1ncon1	54158942	XZGLAEUHRHZJNH-SCSAIBSYSA-N	127.147	0.132	0	40	ACAB	
CC1=NN(C(N)=S)[C@@](C)(O)C1	59392939	QUYSUESSJDEPEA-LURJTMIESA-N	173.241	0.020	0	40	ACAB	
Cc1nnc([C@@H](C)O)o1	62151943	WCUWYKIMDAACPY-GSVOUGTGSA-N	128.131	0.431	0	40	ACAB	in-vitro
CS(=O)(=O)c1ccc(C(=O)O)o1	68589992	ZREDSSGHFVMCQP-UHFFFAOYSA-N	190.176	0.381	0	40	ACAB	in-vitro
O=S1(=O)CCC[C@@]2(CCNC2)C1	68941006	RICDKHOZRBMSGR-QMMMGPOBSA-N	189.280	0.175	0	40	ACAB	
CC[C@]1(O)CCCOC1	70017238	JAKZLLNDXJAZPB-ZETCQYMHSA-N	130.187	0.938	0	40	ACAB	
O=C(NC1CC1)C1CCOCC1	70224460	SHPOGOCGSXROGY-UHFFFAOYSA-N	169.224	0.692	0	40	ACAB	
CNc1ccc(C[C@H]2CCNC2)nn1	72356500	RDRGYBNVDOIMMO-MRVPVSSYSA-N	192.266	0.670	0	40	ACAB	
COC(=O)[C@]1(C(F)(F)F)CCNC1	82557186	ATNIMTYVLOJXKY-LURJTMIESA-N	197.156	0.701	0	40	ACAB	in-vitro
C[C@H]1CC[S@@](=O)CCN1	85318099	QPIBDXWIHXCSIZ-RCOVLWMOSA-N	147.243	0.117	0	40	ACAB	in-vitro
OC[C@@H]1C[C@H](OC(F)(F)F)CN1	91252406	GHCDSGXJFALSBD-WHFBIAKZSA-N	185.145	0.246	0	40	ACAB	
FCCN1CC[C@@]12CCCNC2	96078029	ZIPSAPUHGQJTGI-SECBINFHSA-N	172.247	0.784	0	40	ACAB	
OCc1ccc(F)nc1F	96102663	JVXVIWNFMWKXER-UHFFFAOYSA-N	145.108	0.852	0	40	ACAB	in-vitro
Clc1cncc2ncnn12	98179135	PUCLGURGEZEJHF-UHFFFAOYSA-N	154.560	0.778	0	40	ACAB	
O=C(O)[C@]1(O)C[C@H]2CC[C@H]1C2	100044753	NLJMUWHNMKOGBO-HAFWLYHUSA-N	156.181	0.622	0	40	ACAB	
CN(C)C[C@@]12C=C[C@H](CC(=O)C1)O2	100351468	QJSYDZJVWFTJEM-NXEZZACHSA-N	181.235	0.605	0	40	ACAB	
CCN1C[C@H]2CCCN[C@H]2C1	100400965	FZQMPENIEFPXAB-BDAKNGLRSA-N	154.257	0.690	0	40	ACAB	
CCNC(=O)N1C[C@H]2CC[C@H](C1)N2C	104137252	JFGSOXQAXPONNA-RKDXNWHRSA-N	197.282	0.494	0	40	ACAB	
Cc1cc(C)n2nc(N)nc2c1	118445375	QJONGSVSYHNDEL-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
COC(=O)CC[C@@H]1CCC(=O)N1C	142926814	GJARXTJXTBKSIZ-ZETCQYMHSA-N	185.223	0.560	0	40	ACAB	
COC(=O)c1cnc(C)c(N)c1	150062284	PCCRBANAHKLKBU-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
CN(C)CCN[C@@H]1CCC[C@H]1N	218872470	AWXXKZQYMORDEE-RKDXNWHRSA-N	171.288	0.017	0	40	ACAB	
C[C@H]1[C@H](N)C(=O)N1c1ccc(F)cc1	225776197	LGSDFUIBNLBCJN-RCOVLWMOSA-N	194.209	0.888	0	40	ACAB	
Nc1cc(-c2cncnc2)no1	229807841	SUBNRFUFDGILPX-UHFFFAOYSA-N	162.152	0.714	0	40	ACAB	
COC(=O)Cc1cccc(F)n1	238395010	KFHVMKQVQZPJIS-UHFFFAOYSA-N	169.155	0.936	0	40	ACAB	in-vitro
O=C(O)[C@@H]1OC[C@@H]2CCC[C@H]21	238852540	GLKJJVOXLBAMEL-RRKCRQDMSA-N	156.181	0.886	0	40	ACAB	
C[C@@]12CC[C@@H](N)[C@@H](C1)C(=O)N2	242437306	BXTJIJXBUCTPAU-ATRFCDNQSA-N	154.213	0.002	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23	252515424	JSISJOWGBCKCEN-ZFYZTMLRSA-N	166.176	0.240	0	40	ACAB	
CC[C@@H](C)NC(=O)c1cc(N)n(C)n1	408715980	HKXAXXFTRKNVSW-ZCFIWIBFSA-N	196.254	0.531	0	40	ACAB	
CC(C(=O)O)(C(=O)O)[C@H]1CCOC1	1537958141	SYMSHLLGBHASLN-YFKPBYRVSA-N	188.179	0.198	0	40	ACAB	
CN1C(=O)[C@@H](O)c2ccccc21	336971	KNLWAPGJCIOBDC-QMMMGPOBSA-N	163.176	0.696	0	40	ACAB	
NC[C@H]1CCC=CO1	1574313	VNMHHVDXXHZGDU-ZCFIWIBFSA-N	113.160	0.638	0	40	ACAB	in-vitro
O=C(Nc1ncccn1)[C@H]1CCCO1	6342952	SMGBTMVHAROGBZ-SSDOTTSWSA-N	193.206	0.594	0	40	ACAB	
NCC1(O)Cc2ccccc2C1	13858485	XBYIWCFPKUDVOF-UHFFFAOYSA-N	163.220	0.475	0	40	ACAB	in-vitro
Cc1c(CO)cncc1CO	14983281	ADQHNAKBHAWHHO-UHFFFAOYSA-N	153.181	0.375	0	40	ACAB	
Nc1ccc2nncn2c1	18555997	SVVISZMHLQZHNE-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	in-vitro
C[C@@H](N)C(=O)NCc1ccco1	19518584	FGGLWQZUOHSTSL-ZCFIWIBFSA-N	168.196	0.243	0	40	ACAB	in-vitro
c1cc([C@@H]2CNCCO2)ncn1	19686846	SUFZSYPRKXTQKW-QMMMGPOBSA-N	165.196	0.138	0	40	ACAB	
NC(=S)NNc1nccs1	22124804	AEQDNCTZAYWZAP-UHFFFAOYSA-N	174.254	0.303	0	40	ACAB	
c1cnc(C2CNC2)cn1	23894241	GEYFEJGSJSORFG-UHFFFAOYSA-N	135.170	0.163	0	40	ACAB	
C/C=C/[C@@H](O)C(=O)O	34083801	CISWUHBXRKFIDA-FSSWKIGTSA-N	116.116	0.008	0	40	ACAB	
O=C1C=CC(=O)N1Cl	38887939	UXHPQGFOYQBTAU-UHFFFAOYSA-N	131.518	0.065	0	40	ACAB	
COC(=O)CCOC[C@@H]1CCNC1	42774333	IMBFZWORPYLRDZ-MRVPVSSYSA-N	187.239	0.176	0	40	ACAB	
NC[C@H](O)C(F)(F)C(F)(F)F	61857077	FSQUFJQIPQSOBE-REOHCLBHSA-N	179.088	0.504	0	40	ACAB	
O=c1ccn2ccsc2n1	66087433	RJNRPLUDGBXSTI-UHFFFAOYSA-N	152.178	0.756	0	40	ACAB	
c1cnc([C@H]2CCCNC2)nc1	70946900	ZUQHRLRCFROOPV-QMMMGPOBSA-N	163.224	0.944	0	40	ACAB	
CN1CCc2ncnc(N)c2C1	72221020	HAOXUWHEHFHOMA-UHFFFAOYSA-N	164.212	0.047	0	40	ACAB	
CC(C)(C)c1nnc(C(=O)O)[nH]1	75588206	LCLVNYLSRRPIPZ-UHFFFAOYSA-N	169.184	0.800	0	40	ACAB	
CO[C@@]1(C)CCCNC1	79568421	RDXDQJARPYHCMD-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	in-vitro
COC(=O)c1cnc(C)c(C)n1	82046705	YZSURIIGEIGSDJ-UHFFFAOYSA-N	166.180	0.880	0	40	ACAB	
Cn1nccc1[C@H]1COCCN1	82852959	PAFUQVUJVMLGAV-SSDOTTSWSA-N	167.212	0.081	0	40	ACAB	
O=c1ccc2c([nH]1)CNCC2	84226713	OZLBNELUODRSQZ-UHFFFAOYSA-N	150.181	0.021	0	40	ACAB	
Nc1c(CO)cccc1CO	96379130	QGWHAICIUUIHQW-UHFFFAOYSA-N	153.181	0.253	0	40	ACAB	in-vitro
C[C@@H]1[C@@H](O)[C@@H]2[C@@H]1C(C)(C)S2(=O)=O	101036149	IDKDJUVQBOJVIU-WNJXEPBRSA-N	190.264	0.189	0	40	ACAB	
CC[C@H]1NC(=O)N[C@@H]1C	104609143	WBNUVPGJLHTDTD-RFZPGFLSSA-N	128.175	0.466	0	40	ACAB	
CN1CC[C@]2(C[C@@H](N)CCO2)C1	110751579	YVTDTOSDNSQTIP-IUCAKERBSA-N	170.256	0.198	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](OC)O[C@@H]1OC	116553809	KOTZIJSZRBWTCM-CHKWXVPMSA-N	190.195	0.141	0	40	ACAB	
Nc1ccc(N2CCOCC2=O)nc1	149132506	KDHNBVKJDJZDKQ-UHFFFAOYSA-N	193.206	0.027	0	40	ACAB	
CC[C@@H]1C[C@H](OCCOC)CN1	217863300	PSWNGXXHQDIKHI-BDAKNGLRSA-N	173.256	0.790	0	40	ACAB	
CC(C)c1nccn1[C@H]1COC[C@H]1O	306253675	KUACLYJQEWHOFB-DTWKUNHWSA-N	196.250	0.939	0	40	ACAB	
Cc1nnc(N(C)[C@@H]2CC[C@@H]2O)s1	585297527	GAVMITGVROTGLY-RQJHMYQMSA-N	199.279	0.806	0	40	ACAB	
Cc1nc(=N[C@H]2CC[C@H]2O)s[nH]1	585298272	SDDDYHCTGUTXKG-NTSWFWBYSA-N	185.252	0.204	0	40	ACAB	
O=C1CCCN1C(=O)c1cccnc1	366410	NJACBPWQPKOIJO-UHFFFAOYSA-N	190.202	0.844	0	40	ACAB	
CCCn1nnnc1NC(C)=O	569476	VNEOCKRSNSIOIH-UHFFFAOYSA-N	169.188	0.042	0	40	ACAB	
O=C(O)C(=O)c1ccc(O)cc1O	1587808	OENIGRGCZNNZQB-UHFFFAOYSA-N	182.131	0.365	0	40	ACAB	
CCN(C)C[C@@H](C)O	2044296	KTGCCYKUJUWNFF-ZCFIWIBFSA-N	117.192	0.319	0	40	ACAB	
C[C@H]1C[C@H](C)CN(S(C)(=O)=O)C1	4286086	MYAOILABWRNSEO-YUMQZZPRSA-N	191.296	0.924	0	40	ACAB	
Oc1ccc(C2=NCCN2)c(O)c1	5568253	GFNPELRHYAMVCB-UHFFFAOYSA-N	178.191	0.448	0	40	ACAB	
O=c1[nH]c2ccccc2c(O)c1O	8652339	MJORMRFQFZHIGF-UHFFFAOYSA-N	177.159	0.939	0	40	ACAB	biogenic
COC(=O)[C@@H](F)C(F)(F)OC	8698387	ZUTCBKKHRASHQP-GSVOUGTGSA-N	172.102	0.737	0	40	ACAB	in-vitro
N[C@H]1CCC[C@H](C(=O)NC2CC2)C1	19408199	WDYXBLPHHBBKKQ-YUMQZZPRSA-N	182.267	0.783	0	40	ACAB	in-vitro
NCc1cccc(OCC(=O)O)c1	19722802	IGWUVOUCIOITSX-UHFFFAOYSA-N	181.191	0.609	0	40	ACAB	
O=C(O)Cc1ccc(O)nc1	19726658	XKPJULDZLXWTEJ-UHFFFAOYSA-N	153.137	0.414	0	40	ACAB	in-vitro
Cc1cc(C(=O)N2CCNCC2)on1	20248613	SATHFFVJBZFYBM-UHFFFAOYSA-N	195.222	0.028	0	40	ACAB	
Cn1ncc2c1N=C(Cl)NC2	34343107	VNXXECBMUOPFOT-UHFFFAOYSA-N	170.603	0.750	0	40	ACAB	
CC1(C)COCC1=O	34598849	XYDIXPVBQATDIM-UHFFFAOYSA-N	114.144	0.612	0	40	ACAB	
OCc1cccc(F)c1CO	39088704	UAXMLIVNXZKEOV-UHFFFAOYSA-N	156.156	0.810	0	40	ACAB	
COCC(=O)NOCc1ccccc1	39984970	ZOFLIASHTVZXPR-UHFFFAOYSA-N	195.218	0.881	0	40	ACAB	
COC(=O)c1ccc(CCO)nc1	44381478	DWNSMSJAICRYNF-UHFFFAOYSA-N	181.191	0.403	0	40	ACAB	
COCCN1CCC(=O)[C@H](C)[C@H]1C	54954704	YMUKGDAOKKQTSW-RKDXNWHRSA-N	185.267	0.932	0	40	ACAB	
CNC(C)(C)CN1CCOCC1	61319407	GFXZPPKISPYNCS-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	
C[C@H]1Oc2ccc(CO)cc2NC1=O	71742135	OCJFWGIUBLTWQK-ZCFIWIBFSA-N	193.202	0.898	0	40	ACAB	
CCCn1cnc(N)c1	72193505	SKWZCBKDKBTIGK-UHFFFAOYSA-N	125.175	0.875	0	40	ACAB	
C[C@H]1OCC[C@@H]1C(=O)O	72207354	YXVATTQXDIZNEP-UHNVWZDZSA-N	130.143	0.496	0	40	ACAB	
Cc1[nH]c(=O)c(CN)c2c1CCC2	72226588	MKSGWRDQGIZIFA-UHFFFAOYSA-N	178.235	0.631	0	40	ACAB	
CN[C@H]1CCCC[C@H]1N(C)C(C)=O	79438059	KNQBLHVHXBCSEM-VHSXEESVSA-N	184.283	0.995	0	40	ACAB	
O=C1CCC[C@@]2(CCCNC2)N1	83270778	ZXOZWAVLVOSZSB-VIFPVBQESA-N	168.240	0.409	0	40	ACAB	
O=C(O)[C@H]1NC[C@@H]2C(=O)CCC[C@@H]12	95743495	XMPDEKVDUFIFIT-CHKWXVPMSA-N	183.207	0.028	0	40	ACAB	
O=C(O)c1ccn(C(F)F)c(=O)c1	96515770	OAYNNHAYSGHXPU-UHFFFAOYSA-N	189.117	0.942	0	40	ACAB	
CN1C=CC[C@H](C(=O)O)C1	118824764	HVLJPLYQFYRERZ-LURJTMIESA-N	141.170	0.536	0	40	ACAB	
N[C@H]1C[C@H](c2ccccc2)NC1=O	147166944	YUAIBONXJFEOMP-DTWKUNHWSA-N	176.219	0.575	0	40	ACAB	
Nc1ccc([C@H]2CCNC(=O)C2)cn1	199782545	BXBGTWJRSXRFJP-ZETCQYMHSA-N	191.234	0.657	0	40	ACAB	
OC[C@@H]1C[C@]12CCCNC2	215153470	MUZPBBXMRVAAOW-YUMQZZPRSA-N	141.214	0.368	0	40	ACAB	
CCN1CCN[C@@H]2CCC[C@@H]21	225718271	AHBRUACCXHPJDX-BDAKNGLRSA-N	154.257	0.833	0	40	ACAB	
COCCn1cc([C@H]2CCCN2)cn1	225775297	FBLJHXORRBBUOZ-SNVBAGLBSA-N	195.266	0.954	0	40	ACAB	
COC(=O)[C@@H]1CCc2oncc21	225795842	WDOHPSVNEUDXPQ-RXMQYKEDSA-N	167.164	0.877	0	40	ACAB	
CCOC(=N)C(OC)OC	228971245	QOGFBZOTMPFUOF-UHFFFAOYSA-N	147.174	0.619	0	40	ACAB	
O[C@H]1C[C@H]2[C@@H]3CCCN2[C@@H](C1)C3	252484079	FNRONCYRWIWBDY-KYXWUPHJSA-N	167.252	0.994	0	40	ACAB	
CC(C)(C)N[C@@H]1CC[C@@H]1O	575537075	FTQAUUNMMOYCSX-RQJHMYQMSA-N	143.230	0.898	0	40	ACAB	
O=C(O)c1c[nH]nc1C1CC(O)C1	685937607	LJQWQPBKRUTOHJ-UHFFFAOYSA-N	182.179	0.346	0	40	ACAB	
O=C(O)Sc1nc[nH]n1	1554502505	GHQJEJRREYSBNB-UHFFFAOYSA-N	145.143	0.575	0	40	ACAB	
CC(=O)S[C@@H](CC(=O)O)C(=O)O	1670900	SVOAXTTVWPHOQW-BYPYZUCNSA-N	192.192	0.194	0	40	ACAB	
C[C@@H](N)[C@@H](O)C(=O)OC(C)(C)C	2386543	KMUQLNSVLPPTEO-PHDIDXHHSA-N	175.228	0.036	0	40	ACAB	
COC(=O)[C@H]1CN2CCC1CC2	2572336	RSOWDTALVBLZPE-QMMMGPOBSA-N	169.224	0.501	0	40	ACAB	in-vitro
O=C(O)C1(C(=O)O)[C@H]2CCCC[C@H]21	3852384	WEIMAUFVBNAXLV-OLQVQODUSA-N	184.191	0.962	0	40	ACAB	
CCC[C@H]1CC(=O)N[C@H]1C(=O)O	4897365	HPLGGNOOIMRCEL-CAHLUQPWSA-N	171.196	0.376	0	40	ACAB	
CC(C)CNC(=O)[C@@H](C)O	5453981	JRRGKOBGBAFIJS-ZCFIWIBFSA-N	145.202	0.139	0	40	ACAB	
CCOC(=O)c1cc(CN)on1	8614814	OJXTUWSIXVDNAL-UHFFFAOYSA-N	170.168	0.310	0	40	ACAB	in-vitro
O=C(O)Cn1c(Cl)nnc1Cl	9614848	VWULUQAWXUEATN-UHFFFAOYSA-N	195.993	0.670	0	40	ACAB	
COC(=O)c1n[nH]c2cc(N)ccc12	16677985	MAHOTWJZRCUWPM-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
Cc1nnc2ccc(C(=O)O)cn12	16847031	SHYXTVRNKAUFPL-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	in-vitro
O=c1[nH]ccc2[nH]cnc12	17300860	ITFPSSOGLQUVLD-UHFFFAOYSA-N	135.126	0.251	0	40	ACAB	
NCc1cccc(NC(N)=O)c1	20284988	VWRLPFDNAPTGQA-UHFFFAOYSA-N	165.196	0.636	0	40	ACAB	in-vitro
COCCCN1[C@@H](C)CNC[C@H]1C	22910986	DPSUQWDRXJRCAK-AOOOYVTPSA-N	186.299	0.705	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]1c1cnc[nH]1	27108846	WQKPAJNMNYFENC-CRCLSJGQSA-N	152.153	0.598	0	40	ACAB	
COC(=O)COCC1CC1	32628064	YFULVUCJQXKMEG-UHFFFAOYSA-N	144.170	0.586	0	40	ACAB	in-vitro
CNCC(=O)Nc1ccc(O)cc1	35047772	PRHFXMQJARQDAU-UHFFFAOYSA-N	180.207	0.550	0	40	ACAB	in-vitro
CNC1CCN(CC(F)F)CC1	37755379	GVZYGQVLMYTMQK-UHFFFAOYSA-N	178.226	0.935	0	40	ACAB	
CCNC1CCNCC1	37990587	VARJMVYCDHQKCG-UHFFFAOYSA-N	128.219	0.348	0	40	ACAB	
CC(C)(O)c1csc(N)n1	39134785	NRQGTTQZNNQWJY-UHFFFAOYSA-N	158.226	0.953	0	40	ACAB	
CC(C)(C)NC(=O)CNC(=O)C1CC1	39985520	UIVNEWZTRAUXBB-UHFFFAOYSA-N	198.266	0.427	0	40	ACAB	
NC[C@H](CC1CC1)C(=O)O	44196601	HIWSIHHFNBIFNB-LURJTMIESA-N	143.186	0.446	0	40	ACAB	
CCc1c(C(=O)O)nn2c1OCCC2	45930103	WKSNTTQNSUJJJP-UHFFFAOYSA-N	196.206	0.926	0	40	ACAB	
CO[C@@H]1CCCC[C@@H]1S(N)(=O)=O	50349661	DZYIOXFFROWCJI-RQJHMYQMSA-N	193.268	0.233	0	40	ACAB	
CCC(=O)N1CC[C@H](CO)C1	51883961	TVIDRJJDYPQJDD-ZETCQYMHSA-N	157.213	0.237	0	40	ACAB	
COc1ccc2c(=O)cc[nH]c2n1	71256915	YKLVNVPLNYIFCF-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	
COC(=O)CO[C@@H]1CCCCO1	71256921	XWLKUYMAKPMCBD-MRVPVSSYSA-N	174.196	0.703	0	40	ACAB	
O=CN1CCC[C@@H]1c1ccc[nH]c1=O	72212294	GGOITUFZWWOUMT-SECBINFHSA-N	192.218	0.668	0	40	ACAB	
Nc1nc([C@H]2CCNC2)cs1	74331010	AZHGZDQCHFHOBI-YFKPBYRVSA-N	169.253	0.802	0	40	ACAB	
O=C(O)c1cnc2c(c1)CCNC2	82397919	PZQYTPXLZNUYFF-UHFFFAOYSA-N	178.191	0.426	0	40	ACAB	
O[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2	84136989	LRQQASQAUCLTNF-RNJXMRFFSA-N	154.209	0.936	0	40	ACAB	in-vitro
CC(C)COc1cc(CN)ncn1	98213989	YVUTZNJAWDAIRF-UHFFFAOYSA-N	181.239	0.970	0	40	ACAB	
Cc1cccc2c1=NC(=O)N=2	100319665	BVYCHIDQDVWEGU-UHFFFAOYSA-N	146.149	0.368	0	40	ACAB	
O=C(O)CCCn1ncnc1Cl	108372104	ZBVYZIWXYJCQPV-UHFFFAOYSA-N	189.602	0.796	0	40	ACAB	
CCn1ncc2c1CC[C@@H](N)C2	129450997	AEYDCXOBVKXQGU-MRVPVSSYSA-N	165.240	0.719	0	40	ACAB	
C[C@H](CN)[C@@H]1CCO1	213668139	ZNZSBHPOBFRDSM-RITPCOANSA-N	115.176	0.370	0	40	ACAB	
NCC1(CN)CC2(CCC2)C1	217717257	AFEWUDMYZGBTRO-UHFFFAOYSA-N	154.257	0.854	0	40	ACAB	
Cc1ccc(C)n2nc(N)nc12	888084575	AFAPAYMWXIGQCK-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
CCCC(=O)NC	1662322	OLLZXQIFCRIRMH-UHFFFAOYSA-N	101.149	0.533	0	40	ACAB	
CCCC(=O)N1CCOCC1	1666723	BTYJJZJDSMHJGD-UHFFFAOYSA-N	157.213	0.645	0	40	ACAB	
CC1(C)C(=O)N[C@]2(O)CCC[C@H]12	1721085	LEFDYJPVOYDZDZ-MUWHJKNJSA-N	169.224	0.631	0	40	ACAB	
CN1CCN(C(=S)NC2CC2)CC1	4741229	OSYMYUGPWRPSCO-UHFFFAOYSA-N	199.323	0.271	0	40	ACAB	
NP1(=O)CC=CC1	12760069	FZURUMSQDHFEFA-UHFFFAOYSA-N	117.088	0.793	0	40	ACAB	
C[C@@H]1CNc2ncnn2C1	18554961	DQEATIOSWBTXDG-RXMQYKEDSA-N	138.174	0.340	0	40	ACAB	
O=C1CCCCN1[C@H]1CCCNC1	19435997	MBHVRGWULQCOHL-VIFPVBQESA-N	182.267	0.751	0	40	ACAB	
CC(C)N(C)C(=O)[C@@H]1CSCN1	19508161	SYJLGKRFPKRTMU-ZETCQYMHSA-N	188.296	0.516	0	40	ACAB	in-vitro
CN1CCN(C)C1F	22013353	SQIFYZLAAFQMEY-UHFFFAOYSA-N	118.155	0.117	0	40	ACAB	
CC[C@@H](C)NC(=O)CCN	22173370	UOZOLZSKMCSZIW-ZCFIWIBFSA-N	144.218	0.250	0	40	ACAB	in-vitro
CC(C)(C)[C@H](N)CN1CCOCC1	23069336	DKPDLTGDTFHZCE-SECBINFHSA-N	186.299	0.692	0	40	ACAB	
Nc1nccc2cn[nH]c12	34408015	SGFRUQZYZBPQCJ-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	in-vitro
O=C(COCC1CC1)Nc1cn[nH]c1	36398241	TUNSEXJETLUJJI-UHFFFAOYSA-N	195.222	0.775	0	40	ACAB	
O=Cc1ccc(C(=O)O)cn1	39066149	MGJUGNNSKQHFRW-UHFFFAOYSA-N	151.121	0.592	0	40	ACAB	
C[C@@H](O)CNc1nccnc1Cl	39310811	KYWKDSCKDVEWCK-RXMQYKEDSA-N	187.630	0.923	0	40	ACAB	
COC(=O)c1cc2[nH]nc(N)c2s1	40448355	BZTKCTZKSHFJDY-UHFFFAOYSA-N	197.219	0.993	0	40	ACAB	
C[C@H](O)CCCN(C)C	45619206	RMZCZIIPRKFFPZ-ZETCQYMHSA-N	131.219	0.709	0	40	ACAB	in-vitro
COCc1cc(N)nc(COC)n1	51697322	JZMYXVUTBKQFPS-UHFFFAOYSA-N	183.211	0.352	0	40	ACAB	in-vitro
CCCCC(=O)N1CCNC[C@H]1C	54369747	SNHWEZAWLJLTGB-SECBINFHSA-N	184.283	0.997	0	40	ACAB	
O=c1cc([C@H]2CCCO2)nc(CO)[nH]1	72207438	FSFMAEDUCBQUOM-SSDOTTSWSA-N	196.206	0.114	0	40	ACAB	
CCCCNC(=O)c1cc(N)nn1C	72338227	WOYFCXMPZIYYEN-UHFFFAOYSA-N	196.254	0.532	0	40	ACAB	
NCCC(=O)c1cnc2ncccn12	82888046	ROWJFMQPLCNHSP-UHFFFAOYSA-N	190.206	0.261	0	40	ACAB	
O=C1NC(=O)C2(CC2)c2ccccc21	95883662	GLVMLLRAWVMDQC-UHFFFAOYSA-N	187.198	0.988	0	40	ACAB	in-vitro
O=C(O)c1noc2ncccc12	107073710	JXUYRARGOQDINZ-UHFFFAOYSA-N	164.120	0.921	0	40	ACAB	in-vitro
CC(=O)[C@H]1C[C@H](F)CN1C	200357976	UUEPTSRPKLYKNS-NKWVEPMBSA-N	145.177	0.618	0	40	ACAB	
Nc1ccc2c(C(=O)O)c[nH]c2n1	214886977	HFUNZILRLQQTGO-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
O=C(O)[C@@H]1CCCN1c1ccnnc1	225734763	BVUGIZJNZGMYRG-QMMMGPOBSA-N	193.206	0.530	0	40	ACAB	
COC(=O)[C@@H]1C(=O)CCO[C@H]1C	231190558	IBIYLCSKIMLZCD-FSPLSTOPSA-N	172.180	0.154	0	40	ACAB	
N[C@@]1(C(F)(F)F)CN2CC[C@H]1C2	256052764	OOAYSXQGNAXJJE-WDSKDSINSA-N	180.173	0.582	0	40	ACAB	
O[C@@H]1CC[C@@H]1NC[C@@H]1CCCO1	585298350	ULPBTLRLTPOVIP-XHNCKOQMSA-N	171.240	0.278	0	40	ACAB	
Cc1nccnc1O[C@@H]1CCN(C)C1	585651409	LSDLOPRJUBDOCK-SECBINFHSA-N	193.250	0.868	0	40	ACAB	
Cc1csc(CC(N)=O)n1	105372	AOBLTBKNIPVVET-UHFFFAOYSA-N	156.210	0.479	0	40	ACAB	in-vitro
O=c1[nH]ncc(NO)c1Cl	967201	NGNYUVPNBAQMFQ-UHFFFAOYSA-N	161.548	0.224	0	40	ACAB	
CC(=O)CCCCO	1615933	UALYCKSVHDYQRP-UHFFFAOYSA-N	116.160	0.738	0	40	ACAB	
Cn1cnc2c(F)ncnc21	1694923	ZFUSMAOAYYFSFY-UHFFFAOYSA-N	152.132	0.502	0	40	ACAB	
NCCNC(=O)c1ccccc1	1761829	NHWKHNPRDPAXLM-UHFFFAOYSA-N	164.208	0.375	0	40	ACAB	in-vitro
O[C@H]1[C@H]2CC[C@H](C2)[C@@H]1O	2563949	HNMVZUWXQLASRL-VZFHVOOUSA-N	128.171	0.138	0	40	ACAB	
COC(=O)[C@H]1CC=C[C@H](C(=O)OC)C1	5046492	FMEGVOCGASPFSX-YUMQZZPRSA-N	198.218	0.915	0	40	ACAB	
CC1=CC(C)=Nn2nnnc2N1	5707190	VBRRNPJVBPZAQE-UHFFFAOYSA-N	164.172	0.226	0	40	ACAB	
CC(C)n1nnnc1S	6880577	SANFJGZEVHYFAL-UHFFFAOYSA-N	144.203	0.543	0	40	ACAB	in-vitro
O=C(NCCCO)c1ccccc1F	12020056	CLQRSNAFKLDCMI-UHFFFAOYSA-N	197.209	0.938	0	40	ACAB	
CCC[C@@](C)(O)c1cc(C(N)=O)no1	12419265	HURYMOMVWHSOTD-SECBINFHSA-N	198.222	0.781	0	40	ACAB	
Nc1cc(Cl)cc(N)n1	31628190	QUCTYZZZALATJO-UHFFFAOYSA-N	143.577	0.899	0	40	ACAB	in-vitro
COc1ccccc1[C@H](N)CN	35677086	XUBNIEXLYZKEQM-MRVPVSSYSA-N	166.224	0.654	0	40	ACAB	in-vitro
CN(C)CCNC1CCOCC1	36303702	HCQUCTRCIBKUJY-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	
COC(=O)[C@H]1CCCN1CC(C)=O	36612268	PLCQEQOZKMUFPT-MRVPVSSYSA-N	185.223	0.213	0	40	ACAB	
COC(=O)C(C)(C)NCC1CC1	37085640	CDUPUDFQBRUPQA-UHFFFAOYSA-N	171.240	0.938	0	40	ACAB	
O=C1CC[C@H]2CCCN12	37630803	KSSXTPBFMJHPIR-ZCFIWIBFSA-N	125.171	0.771	0	40	ACAB	in-vitro
COC(=O)[C@H]1SC[C@@H](C)C1=O	38949703	FOGAQTVNXLQDSO-XINAWCOVSA-N	174.221	0.480	0	40	ACAB	
CCN(CCO)C[C@H]1CCCNC1	42783252	SWNLRYROGJBFLA-JTQLQIEISA-N	186.299	0.300	0	40	ACAB	
c1ccc(CN[C@H]2CCCNC2)nc1	43324329	UZJZKBSWTAJJHN-JTQLQIEISA-N	191.278	0.923	0	40	ACAB	
CS(=O)(=O)C1(C(=O)O)CCC1	52788877	FJXJEGTTZDOFOK-UHFFFAOYSA-N	178.209	0.038	0	40	ACAB	in-vitro
NCCc1nccc(C(F)(F)F)n1	62701795	AVXQMFRWVFPVPO-UHFFFAOYSA-N	191.156	0.997	0	40	ACAB	
COc1[nH]nc(C(=O)O)c1C	72209335	LUPKBFGTHSZKJB-UHFFFAOYSA-N	156.141	0.425	0	40	ACAB	
CC(=O)N1CCCC[C@]1(C)C(=O)O	77010773	AGRRDHOIAQCWSO-SECBINFHSA-N	185.223	0.862	0	40	ACAB	
CN1CCO[C@H](CNCC2CC2)C1	82432898	LQWALWQRJAREFA-SNVBAGLBSA-N	184.283	0.317	0	40	ACAB	
CN1CC[C@@H](O)CC12CC2	83267710	NYKAVBYWLUXITQ-SSDOTTSWSA-N	141.214	0.606	0	40	ACAB	
COC(=O)[C@@H](N)Cc1cccc(C)n1	86136373	KMVZQJNHMBBOCW-VIFPVBQESA-N	194.234	0.433	0	40	ACAB	
CC[C@H]([C@H](O)C1CC1)S(C)(=O)=O	96519525	OFBCIXKKEMSHRX-HTQZYQBOSA-N	192.280	0.581	0	40	ACAB	
CC12C3[C@H]4C5[C@H](O)C([C@H]41)[C@@H]2[C@H]53	104280760	DKZNKEDWISFGRB-PNHVPUDSSA-N	148.205	0.735	0	40	ACAB	
CCOC(=O)Cc1coc(CO)n1	117674316	DLYNRWOLRXHSEI-UHFFFAOYSA-N	185.179	0.273	0	40	ACAB	
C1C[C@H]2NCCN(C3CC3)[C@@H]2C1	218846805	IUDYSYMQKMITLB-NXEZZACHSA-N	166.268	0.975	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@@H]2[C@@H]2C[C@H]12	226629348	RUQZYIRKVNGHEL-NUJDXYNKSA-N	189.214	0.327	0	40	ACAB	
O=C(N[C@H]1CC[C@@H]1O)C1CC1	585297869	LLBJPLQCTNVVSL-BQBZGAKWSA-N	155.197	0.036	0	40	ACAB	
CC(=O)NC1C[C@H]2CCC[C@H](C1)N2	1371934	SWXUBSGSRROERZ-RKDXNWHRSA-N	182.267	0.796	0	40	ACAB	
NC(=O)n1cccc1	1674962	LDNSHTVNGGHGQJ-UHFFFAOYSA-N	110.116	0.415	0	40	ACAB	
O=S1(=O)Cc2ccccc2O1	1710877	LSZOWIZRLIKGIU-UHFFFAOYSA-N	170.189	0.909	0	40	ACAB	
CC1(C)[C@@H](N)C[C@@H]1CC(=O)O	1747452	RMKJBBVOFCLYBL-RITPCOANSA-N	157.213	0.835	0	40	ACAB	
CCC[C@H](N)CCC(=O)O	2090487	RTSZVAMHOHOBIK-LURJTMIESA-N	145.202	0.979	0	40	ACAB	biogenic
O=C(N1CCCC1)N1CCOCC1	2767534	JKGYTKDSGZCDKW-UHFFFAOYSA-N	184.239	0.534	0	40	ACAB	
CC(C)[C@@H]1C[C@@H](CO)NC1=O	4203202	MZARDIUTIFMTSJ-BQBZGAKWSA-N	157.213	0.139	0	40	ACAB	
CC(C)CNC(=O)C(=O)NC1CC1	4480859	HWWYARFKECXPNJ-UHFFFAOYSA-N	184.239	0.037	0	40	ACAB	
N=C(N)S/C=C\CSC(=N)N	4991663	AOUQQMCMGPCJIM-UPHRSURJSA-N	190.297	0.753	0	40	ACAB	
C/C=C/C[C@H](N)C(=O)O	5132862	OPOBBDXDRHKTJF-HRJJCQLASA-N	129.159	0.365	0	40	ACAB	
CC(C)CO[C@H]1CCS(=O)(=O)C1	5613891	IFOWIMXUWXLOPF-QMMMGPOBSA-N	192.280	0.846	0	40	ACAB	
CCOC(=O)[C@H]1CCN1C	5717635	QBULRTGDECWCKE-ZCFIWIBFSA-N	143.186	0.254	0	40	ACAB	
O=Cc1ccccc1CO	6095330	XVHIUKSUZLPFCP-UHFFFAOYSA-N	136.150	0.991	0	40	ACAB	
Cc1cc(=O)[nH]c2nn(C)cc12	12397783	JVFFNRMFJBNFFQ-UHFFFAOYSA-N	163.180	0.570	0	40	ACAB	
CCC[C@H](C)NN	19275712	CSJBVJNWPQVWQP-YFKPBYRVSA-N	102.181	0.638	0	40	ACAB	
O=C(NCCCn1cccn1)C1CC1	28573376	MTKABARPLPTRFW-UHFFFAOYSA-N	193.250	0.799	0	40	ACAB	
CC(F)(F)CNCCO	33369389	LAGPFVVEINXXFN-UHFFFAOYSA-N	139.145	0.224	0	40	ACAB	in-vitro
O=C(O)c1ccc(NC2CC2)nn1	37461833	ANWODQMHGQHWAN-UHFFFAOYSA-N	179.179	0.749	0	40	ACAB	
N=C(N)NC1=NCCCC1	40163973	IFUXLEDFXSGHAL-UHFFFAOYSA-N	140.190	0.052	0	40	ACAB	
O=C(O)/C=C/c1csnn1	44201164	GMFMNAZUHWEPSN-OWOJBTEDSA-N	156.166	0.636	0	40	ACAB	
O=Cc1cnn(C[C@@H]2CCOC2)c1	54716198	JPLUWGNRPSPPGL-QMMMGPOBSA-N	180.207	0.732	0	40	ACAB	
CC[C@@H]1C[C@@H](C)C(=O)N1	60162009	ATOHDTBQPJZGGA-PHDIDXHHSA-N	127.187	0.921	0	40	ACAB	in-vitro
CSC[C@](C)(O)CN	68576819	FAAUGCYOEQBJIZ-RXMQYKEDSA-N	135.232	0.059	0	40	ACAB	in-vitro
Cn1cc([C@@H]2C[C@@H](N)CCO2)cn1	69851083	LUJBSCAJUSLCOU-IUCAKERBSA-N	181.239	0.599	0	40	ACAB	
Nc1cncc(F)c1N	71256154	YJYSBVMCRWXDFP-UHFFFAOYSA-N	127.122	0.385	0	40	ACAB	
CC1(C)CC(=O)NO1	71973291	LXZYXGPGJLIZKU-UHFFFAOYSA-N	115.132	0.217	0	40	ACAB	in-vitro
CNC(=O)c1conc1[C@@H](N)C(C)C	72208410	YZWAOQPBRBAMGH-ZETCQYMHSA-N	197.238	0.690	0	40	ACAB	
CC(C)[C@@H]1NCC[C@@H]1C(=O)O	75421784	VZWUDVKYWXVRFB-BQBZGAKWSA-N	157.213	0.705	0	40	ACAB	in-vitro
Nc1cncc(C(=O)NC2CC2)c1	77266685	HITDWKYOZVTVDX-UHFFFAOYSA-N	177.207	0.556	0	40	ACAB	
CN(C)C[C@@H]1CCCCN1CCO	79418447	HZNJODZTKJFTKM-JTQLQIEISA-N	186.299	0.395	0	40	ACAB	
O=C(O)CCc1cnc2n1CCOC2	82386020	VUBHLINTKKFQNQ-UHFFFAOYSA-N	196.206	0.431	0	40	ACAB	
O=C1CCNC[C@H]1CC1CC1	83324239	YZYUPDOJXCDGBS-MRVPVSSYSA-N	153.225	0.965	0	40	ACAB	
O=C(C1CC1)N1CC[C@@H]2O[C@@H]2C1	95097609	AFQUGFZOWPOSBR-JGVFFNPUSA-N	167.208	0.396	0	40	ACAB	
OCc1ncc(Br)o1	97757599	NRCNATHPEVHILM-UHFFFAOYSA-N	177.985	0.929	0	40	ACAB	
CCCNc1c(NCCC)c(=O)c1=O	100018641	UTZZNRIBRJQNQK-UHFFFAOYSA-N	196.250	0.926	0	40	ACAB	
O=C(O)/C=C\C(=O)NCc1ccco1	100169541	SKBMOBUYXGBBMZ-ARJAWSKDSA-N	195.174	0.537	0	40	ACAB	
CN[C@H]1CC[C@H](NC(C)=O)CC1	100178555	LWVNJCHQJBWIKU-DTORHVGOSA-N	170.256	0.653	0	40	ACAB	
N[C@H]1CC[C@H](N2CCOCC2)CC1	100444562	USUNCAQFNNEGBQ-AOOOYVTPSA-N	184.283	0.589	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2CCC[C@H]1CNC2	100638572	VLRYOFORWCUUGY-RNLVFQAGSA-N	169.224	0.707	0	40	ACAB	
CCCN1C[C@@H]2C[C@H]1CN2	116205150	IVGISBPGQHDBSI-YUMQZZPRSA-N	140.230	0.443	0	40	ACAB	
CC[C@@]1(C(=O)O)CCNC(=O)CC1	217637643	LCTBKFLGKZGQNB-VIFPVBQESA-N	185.223	0.768	0	40	ACAB	
CC(C)[C@@H]1C[C@H](O)[C@H](C)N1	242701727	WMPXZLYSZSKPML-FXQIFTODSA-N	143.230	0.754	0	40	ACAB	
O=C1NCC[C@H]1Oc1nccs1	585651749	PVPONJOGEXWUNX-RXMQYKEDSA-N	184.220	0.410	0	40	ACAB	
CC(C)[C@@H](O)Cn1ccnn1	699087649	VLLWEPJXWXXIDK-ZETCQYMHSA-N	155.201	0.295	0	40	ACAB	
NC(=O)c1nc2ccccc2nc1N	330523	VLZNCHUOPLEEDT-UHFFFAOYSA-N	188.190	0.311	0	40	ACAB	
Cc1cccc(S(N)(=O)=O)n1	335090	JJQJVNFFBMYTJK-UHFFFAOYSA-N	172.209	0.037	0	40	ACAB	in-vitro
CCn1ncc(Cl)c1C(N)=O	2784910	ZHVFEGARGQEOMM-UHFFFAOYSA-N	173.603	0.655	0	40	ACAB	
[O-][n+]1onc2ccc3nsnc3c21	3043924	FPWHPWZOAQQNSP-UHFFFAOYSA-N	194.175	0.466	0	40	ACAB	
c1cnc2scn[n+]2c1	3074643	WBQUXEPARFFGBD-UHFFFAOYSA-N	138.175	0.277	0	40	ACAB	
Nc1cc(=S)[nH]nc1N	6090981	GIHQAVKQYIFLAN-UHFFFAOYSA-N	142.187	0.304	0	40	ACAB	
CCN1C[C@H]2CNC[C@@H]2C1	18425528	LEGNYJMRADOJNA-HTQZYQBOSA-N	140.230	0.158	0	40	ACAB	in-vitro
NCCc1nc2cccnc2[nH]1	19752664	MLYGWROVAJJJPL-UHFFFAOYSA-N	162.196	0.459	0	40	ACAB	
O=C1NCCN1CC1CCNCC1	20439812	DDZKJABMNDXCHE-UHFFFAOYSA-N	183.255	0.011	0	40	ACAB	
CNc1ccncc1C(=O)O	26459556	BESOOKJNPBKZQA-UHFFFAOYSA-N	152.153	0.822	0	40	ACAB	
Cn1nc(CN)cc1C1CC1	26510667	CESKEMSAVOEDCK-UHFFFAOYSA-N	151.213	0.756	0	40	ACAB	
CC(=O)Nc1ccc(N)cc1C(=O)O	33604947	VENSKZQVHFCKNZ-UHFFFAOYSA-N	194.190	0.925	0	40	ACAB	
NC(=O)c1nc2ccccc2o1	34304395	WHHYMBKESAOOSX-UHFFFAOYSA-N	162.148	0.927	0	40	ACAB	in-vitro
O=C(O)C1(Cl)CC1	34353839	RSSNICRIXPNUQK-UHFFFAOYSA-N	120.535	0.842	0	40	ACAB	in-vitro
O=C(Nc1cn[nH]c1)c1cnccn1	35237549	VFUCUDCCYJFKDP-UHFFFAOYSA-N	189.178	0.452	0	40	ACAB	
CCNC(=O)N1CCCC[C@@H]1CO	36793766	IIKRAQURLLQFKE-MRVPVSSYSA-N	186.255	0.563	0	40	ACAB	
CCN(CC)CCCNC[C@@H](C)O	37687803	NAHDFOCXJZUOMA-SNVBAGLBSA-N	188.315	0.689	0	40	ACAB	
O=Cc1ccc2c(c1)OCC(=O)N2	39038653	YCIZZCSWMNUTGR-UHFFFAOYSA-N	177.159	0.830	0	40	ACAB	
COC(=O)[C@@H](C)CC(C)=O	39069328	IOKHSZMZBQKDGK-YFKPBYRVSA-N	144.170	0.775	0	40	ACAB	in-vitro
O=C(O)[C@H](C1CC1)N1CCCC1	41047651	DLLUACCLXAJZNZ-QMMMGPOBSA-N	169.224	0.945	0	40	ACAB	biogenic,in-vitro
CCN(CCO)C[C@H]1CCCN1	42783461	NZKRIVQRCNQKRN-SECBINFHSA-N	172.272	0.053	0	40	ACAB	
Cn1cc(N2CCC[C@@H](N)C2)cn1	43470599	ZZHPYRMKQBXJDI-MRVPVSSYSA-N	180.255	0.348	0	40	ACAB	in-vitro
CN(C)CCC[C@@](C)(N)C(=O)O	45379962	BQADPYAWODDMFE-MRVPVSSYSA-N	174.244	0.130	0	40	ACAB	
COCCN1CCC[C@H](O)C1	49932446	JPLSYUDDYUGXQU-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	in-vitro
COC[C@H](C)CC(=O)O	53172984	IQJOSTZQDFYIJZ-RXMQYKEDSA-N	132.159	0.744	0	40	ACAB	in-vitro
FC(F)c1nnc2n1CCNC2	53709811	OPBRLKOINULLLT-UHFFFAOYSA-N	174.154	0.319	0	40	ACAB	in-vitro
CC[C@H]1OC=C[C@@H](O)[C@H]1O	64219255	HLLBWXVFCXJOPI-FSDSQADBSA-N	144.170	0.031	0	40	ACAB	
CN1C(=O)[C@@H](N)Cc2ccccc21	64874337	YZYJYCPYUXPNPE-QMMMGPOBSA-N	176.219	0.533	0	40	ACAB	
NCc1ccnc(=S)[nH]1	72206917	IFXBHQDZIWUMCU-UHFFFAOYSA-N	141.199	0.598	0	40	ACAB	
O=CC(=O)c1ccccn1	72230696	OKFDXTIEYZZMOM-UHFFFAOYSA-N	135.122	0.463	0	40	ACAB	
Cc1cnc(C(N)=S)cn1	83339587	LZBCDXPETKWDBD-UHFFFAOYSA-N	153.210	0.419	0	40	ACAB	
Cc1nnc(N2CC[C@H](O)C2)s1	83584989	FUSZNKVHPKBUKB-LURJTMIESA-N	185.252	0.418	0	40	ACAB	
NC(=O)C[C@@H]1CCCCO1	83598434	XULRXAPRWPCLBL-LURJTMIESA-N	143.186	0.431	0	40	ACAB	in-vitro
CC1(C)COc2c(C(=O)O)cnn2C1	90397413	YPKVOUVLSOOEMH-UHFFFAOYSA-N	196.206	1.000	0	40	ACAB	
CCOC(=O)[C@@H]1COC(C)(C)C1=O	95616513	VPVPKYZTNBWITG-ZCFIWIBFSA-N	186.207	0.544	0	40	ACAB	in-vitro
NCCC(CCN)C(F)(F)F	96509628	XSNDOKKYCLCFRV-UHFFFAOYSA-N	170.178	0.863	0	40	ACAB	
Nc1ccc(=O)n(C(F)F)c1	96510666	JWSOJOHTNDODEH-UHFFFAOYSA-N	160.123	0.826	0	40	ACAB	
C[C@@]1(C(=O)O)CC[C@H](O)C1	199943700	LREMSHKDPPGKOV-CAHLUQPWSA-N	144.170	0.622	0	40	ACAB	
N[C@@H]1C[C@H]2C[C@@H]1C[C@@H]2C(=O)O	212958927	GTRUFTQABLIOLT-MVIOUDGNSA-N	155.197	0.444	0	40	ACAB	
CC1(C)CO[C@@H](CO)C1	213379948	JRCSIVILKKZYQZ-ZCFIWIBFSA-N	130.187	0.794	0	40	ACAB	
CCC[C@@H]1CCNC[C@@H]1N	213612077	UHZILVTUWDMWDC-SFYZADRCSA-N	142.246	0.723	0	40	ACAB	
Cn1cc([C@H]2C[C@@H]2C(N)=O)cn1	307119973	SIHLJHYMTXNZSM-RQJHMYQMSA-N	165.196	0.009	0	40	ACAB	
COC(=O)c1cc(OC(C)=O)n(C)n1	408555101	VOLKXSGPPUUYQR-UHFFFAOYSA-N	198.178	0.132	0	40	ACAB	
NC(=S)[C@H]1CCc2c[nH]nc2C1	575422211	AMFJSGSFHSONPJ-YFKPBYRVSA-N	181.264	0.801	0	40	ACAB	
OCCc1nccnc1Cl	1772715227	BNUNMYJPAWKWFE-UHFFFAOYSA-N	158.588	0.665	0	40	ACAB	
Cc1n[nH]c(=O)c2noc(C)c12	122480	DINKYECDKUZHJM-UHFFFAOYSA-N	165.152	0.528	0	40	ACAB	in-vitro
CNc1nc(Cl)cc(=O)[nH]1	330437	IKHMHNUAKNXSFV-UHFFFAOYSA-N	159.576	0.465	0	40	ACAB	
O=C(OCCO)c1ccccc1	1687979	LSWRBVSEWBWTDR-UHFFFAOYSA-N	166.176	0.836	0	40	ACAB	
O=C1CC2(CCC2)C(=O)N1	2039524	JIGMIHMXIINUHH-UHFFFAOYSA-N	139.154	0.203	0	40	ACAB	in-vitro
CCn1cc(C[C@H](N)C(=O)O)c(C)n1	12397763	DQAARDUVMMYDOO-QMMMGPOBSA-N	197.238	0.166	0	40	ACAB	
CNC(=S)Nc1nccc(C)n1	13786245	SZBYPEMUYDYNII-UHFFFAOYSA-N	182.252	0.701	0	40	ACAB	
CO[C@@H]1CCCC[C@H]1N	19274891	NBWFBXBZOBXMHO-RNFRBKRXSA-N	129.203	0.903	0	40	ACAB	in-vitro
C[C@H](N)C(=O)N1CCC[C@@H](C)C1	19475144	RHRGYSCEYCBJMG-SFYZADRCSA-N	170.256	0.592	0	40	ACAB	
Oc1cc(C2CCNCC2)on1	20272675	YYOYGSTYWVHCJR-UHFFFAOYSA-N	168.196	0.847	0	40	ACAB	in-vivo
C[C@](N)(CN)c1ccccc1	22043005	QWTBDURSHGHHTA-VIFPVBQESA-N	150.225	0.819	0	40	ACAB	in-vitro
Nc1ccc(Br)c(=O)[nH]1	26459723	IMKHBQLYABVXBJ-UHFFFAOYSA-N	189.012	0.720	0	40	ACAB	in-vitro
CCCC(=O)NCc1cnn(C)c1	32648388	FLFYWNDZPHRIOC-UHFFFAOYSA-N	181.239	0.836	0	40	ACAB	
O=C(Cc1ccc(O)cc1)NCCO	35115437	BIIMZJPXQFFADK-UHFFFAOYSA-N	195.218	0.043	0	40	ACAB	in-vitro
O=C(O)Cc1cn2cccc(O)c2n1	36222597	IBTMAJYSEYTTON-UHFFFAOYSA-N	192.174	0.667	0	40	ACAB	
COCCn1cc(CCN)cn1	54740825	GGDVDNVYCFPQLS-UHFFFAOYSA-N	169.228	0.031	0	40	ACAB	
Cc1c[nH]cc1CO	57348556	XNHXGNYPKAPLAB-UHFFFAOYSA-N	111.144	0.815	0	40	ACAB	
C[C@@H](C(=O)O)n1ccccc1=O	57791672	AMGZVLCLCSDDBR-LURJTMIESA-N	167.164	0.494	0	40	ACAB	
CSCCC(=O)N(C)C	70223034	BCXVNRSWSDSJET-UHFFFAOYSA-N	147.243	0.828	0	40	ACAB	
OCc1ccnn1C(F)F	72209440	LJFXBCOEVUZEHB-UHFFFAOYSA-N	148.112	0.771	0	40	ACAB	in-vitro
Cc1nnc2n1CCC[C@H]2C(=O)O	74302702	QNTKYIFTDGWSBF-ZCFIWIBFSA-N	181.195	0.549	0	40	ACAB	
CC(=O)N1COCC1(C)C	74883138	PEUQGENTLVAEMJ-UHFFFAOYSA-N	143.186	0.601	0	40	ACAB	
CN1C[C@H]2CC(C(=O)O)C[C@@H]2C1	76597277	SXEMVPGMOQZSTN-HTQZYQBOSA-N	169.224	0.659	0	40	ACAB	
COc1nc(C(=O)O)ccc1N	82853350	NKRHSORGLQIRFR-UHFFFAOYSA-N	168.152	0.371	0	40	ACAB	
O[C@@H](c1cccnc1)c1ncc[nH]1	87340009	YEKRKXXHKDRMHD-QMMMGPOBSA-N	175.191	0.886	0	40	ACAB	in-vitro
Cc1cccc(-n2nc(C)c(N)n2)n1	89262613	ZRSCQWDRWNKWAL-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	
CCc1cccnc1-c1nnn[nH]1	95178044	HNDITGKJEJYRPC-UHFFFAOYSA-N	175.195	0.824	0	40	ACAB	
CN[C@H](C(N)=O)c1cccc(F)c1	95619286	OTRJWFIPDLSIIB-QMMMGPOBSA-N	182.198	0.572	0	40	ACAB	in-vitro
COCc1cc(C)nc2[nH]nc(N)c12	100115906	FFKVCTJITLAUEL-UHFFFAOYSA-N	192.222	0.995	0	40	ACAB	
C[C@H]1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1	100857329	YUNIXGFUHWNUIZ-LYFYHCNISA-N	167.208	0.695	0	40	ACAB	
CCN1C(=O)C[C@H]2C[C@H](C(=O)O)[C@@H]1C2	225802927	RUELAWMLBYTRLJ-FXQIFTODSA-N	197.234	0.718	0	40	ACAB	
CCOC(=O)C1=C[C@@H]2OC(C)=C[C@@H]2N1	228961492	ZMXQISZUHRIWDP-CBAPKCEASA-N	195.218	0.708	0	40	ACAB	
CN1C(=O)[C@@H](N)C12CCCCC2	256054707	XLBKHNVNCUSSIO-SSDOTTSWSA-N	168.240	0.489	0	40	ACAB	
c1[nH]nc2c1CC[C@@H]1CNC[C@@H]21	257228047	FSCBFEFTBALJCJ-HTRCEHHLSA-N	163.224	0.659	0	40	ACAB	
CC1(Cl)CNC1	953002104	RLSWLNQMCZSNTG-UHFFFAOYSA-N	105.568	0.587	0	40	ACAB	
Cc1cnc(N)c(C(=O)O)n1	1578009	ZQDYILWQCQIWFL-UHFFFAOYSA-N	153.141	0.065	0	40	ACAB	
NC1C2CC3CC1CC(C2)O3	1735172	GOLPGIQCYXQFJT-UHFFFAOYSA-N	153.225	0.901	0	40	ACAB	
O=P(O)(O)c1ccccc1O	2807256	VTLSGZWUFXMAOD-UHFFFAOYSA-N	174.092	0.195	0	40	ACAB	
O=C1C[C@H](C(=O)O)CS1	4100607	QLISCFVTVRXTSW-VKHMYHEASA-N	146.167	0.351	0	40	ACAB	in-vitro
Cc1ccoc1C(=O)NCCN	4618951	GHNBGXZQJWUPOG-UHFFFAOYSA-N	168.196	0.277	0	40	ACAB	
O=C(O)CS[C@H]1CCC(=O)N1	5282738	QOPHSAZRWBCIQA-YFKPBYRVSA-N	175.209	0.040	0	40	ACAB	
Cc1cc(C)c2c(=O)[nH]c(=O)[nH]c2n1	6493716	GWRLBRPCUYQBGI-UHFFFAOYSA-N	191.190	0.228	0	40	ACAB	
NCc1ccncc1N	13608474	FPKNYDPZJJXIMY-UHFFFAOYSA-N	123.159	0.123	0	40	ACAB	
O=C(O)COCc1ccco1	19505683	PDLBGOHATIRQBG-UHFFFAOYSA-N	156.137	0.881	0	40	ACAB	in-vitro
CCNC(=O)CCN[C@@H](C)CC	19737012	ZGPZKBDZNMVBOR-QMMMGPOBSA-N	172.272	0.901	0	40	ACAB	
CCN1C(=O)c2ccc(N)cc2C1=O	19966050	LEPAHWUHXOWZCL-UHFFFAOYSA-N	190.202	0.885	0	40	ACAB	
CCC[C@@H](C(=O)OC)N(C)C	22538628	DNFASQKAGFMPMN-ZETCQYMHSA-N	159.229	0.890	0	40	ACAB	
N=C(N)C1CCC(C(=N)N)CC1	26898015	GTZKZSMKDCRJIT-UHFFFAOYSA-N	168.244	0.665	0	40	ACAB	
NCCS(=O)(=O)C1CCCCC1	32008481	LMHBXCMWBDWOTJ-UHFFFAOYSA-N	191.296	0.693	0	40	ACAB	
COc1ccc(C[C@@](C)(N)CN)cc1	34423376	MDBPTEVGPIYLQS-LLVKDONJSA-N	194.278	0.914	0	40	ACAB	in-vitro
N=C(N)NC[C@H](O)c1ccccc1F	35822672	GADPXQTTZKNTIR-QMMMGPOBSA-N	197.213	0.342	0	40	ACAB	
CCOC(=O)[C@@H]1CCCCC(=O)N1	39215768	YPXYGVWLLYUOEB-ZETCQYMHSA-N	185.223	0.608	0	40	ACAB	in-vitro
C[C@@H]1NC[C@@H](C)O[C@@H]1C	39220055	MJGLVABJZDPYDJ-DSYKOEDSSA-N	129.203	0.772	0	40	ACAB	in-vitro
O=C(O)[C@@]12CC[C@@H](C[C@@H]1O)C2	39259256	VNLXGAINUPBXNF-VMHSAVOQSA-N	156.181	0.622	0	40	ACAB	
O=C(O)CCNC1=NCCCC1	40163968	ZUHSOPWTJOHOCI-UHFFFAOYSA-N	170.212	0.633	0	40	ACAB	
CN(C)CCn1cccn1	41367050	GMVLAELEGIMFHS-UHFFFAOYSA-N	139.202	0.445	0	40	ACAB	
COCCc1noc(CCCN)n1	42436213	NJAVGGQHDQPQAZ-UHFFFAOYSA-N	185.227	0.150	0	40	ACAB	
CN(C1CC1)[C@@H]1CCCNC1	43501329	ZLUPUGLZFNAERG-SECBINFHSA-N	154.257	0.833	0	40	ACAB	
CC(C)NC(=O)c1cc[nH]n1	65402338	KIDXTSGRYSIIRY-UHFFFAOYSA-N	153.185	0.548	0	40	ACAB	
COC(=O)NCCc1cnc[nH]1	78740487	JKJOKNBLUZSJIB-UHFFFAOYSA-N	169.184	0.308	0	40	ACAB	
CN(C)[C@H]1CCCN(CCO)C1	79418442	ZJGSMRAQZANENX-VIFPVBQESA-N	172.272	0.005	0	40	ACAB	
CN1CC[C@H](O)C1(C)C	82411128	ZPGSNALNPFRXCK-LURJTMIESA-N	129.203	0.461	0	40	ACAB	
O=C(O)Cc1ccc2c(n1)OCCO2	95883510	UBKIUOYYWODYKR-UHFFFAOYSA-N	195.174	0.480	0	40	ACAB	
O[C@H]1CCC[C@H]1N1CC1	96526888	IBLAAEXXSHCIPZ-RQJHMYQMSA-N	127.187	0.215	0	40	ACAB	
O=C(O)[C@H]1C[C@H](C(=O)O)C1	100025373	WYHYNUWZLKTEEY-ZXZARUISSA-N	144.126	0.182	0	40	ACAB	
N=C(N)NCc1c(F)cccc1F	104513183	SEUZWOSNPNJXJO-UHFFFAOYSA-N	185.177	0.948	0	40	ACAB	
C[C@H]1COCC[C@@H]1CN	104636368	NJEBROTUBZVEGR-NKWVEPMBSA-N	129.203	0.618	0	40	ACAB	in-vitro
NCC(CF)(CF)CF	165092402	VOPIBQFDTDCYSO-UHFFFAOYSA-N	141.136	0.840	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H](CO)C1(C)C	210692436	HGNLPBSEBMGOKI-BQBZGAKWSA-N	172.224	0.814	0	40	ACAB	
C[C@@H]1C[C@H](O)C=C[C@@H](O)C=CC(=O)O1	299806705	MKPZLFSGCUYQEY-IWSPIJDZSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
C[C@]1(O)CC[C@@H]1N1CCCC1	1772715873	FOTHHNHNXASJQP-IUCAKERBSA-N	155.241	0.996	0	40	ACAB	
O=C1c2ccccc2CN1CCO	1640874	KXEOGXOYZNOFIE-UHFFFAOYSA-N	177.203	0.635	0	40	ACAB	
CC[C@H]1CCC[C@@]1(N)C(=O)O	1665151	VFTCZGKOTNJNAW-XPUUQOCRSA-N	157.213	0.979	0	40	ACAB	
CC(C)c1c(N)on[n+]1[O-]	4700674	FJWJRDWGAQDUPL-UHFFFAOYSA-N	143.146	0.014	0	40	ACAB	
OCCCN1CCCC[C@@H]1CO	5639583	FLPJUMBTPPXEQD-SECBINFHSA-N	173.256	0.216	0	40	ACAB	
O=C(O)CCn1ccc(C(=O)O)n1	12357884	UFHCSYLRPOGDBW-UHFFFAOYSA-N	184.151	0.056	0	40	ACAB	
CC(C)CNC(=O)O	15894359	PFDJIMKTGBPMEC-UHFFFAOYSA-N	117.148	0.910	0	40	ACAB	in-vitro
CN(C)C(F)(F)N(C)C	19321044	BECUVKGRMKHUON-UHFFFAOYSA-N	138.161	0.660	0	40	ACAB	
CC(=O)NC[C@@H]1CCCCN1	19391103	JEXJVXDRCVKIME-QMMMGPOBSA-N	156.229	0.265	0	40	ACAB	
C[C@@H](N)[C@@H](O)c1ccncc1	20216900	FRUSHMPMFGULNL-HTRCEHHLSA-N	152.197	0.462	0	40	ACAB	in-vitro
O=C(O)C1CC2(CC(O)C2)C1	20445656	HEISQWDGPBUKAW-UHFFFAOYSA-N	156.181	0.622	0	40	ACAB	
C[C@H]1C[C@@H](C)NC1=O	34370387	XKDPBYCPNJRCSM-CRCLSJGQSA-N	113.160	0.531	0	40	ACAB	
C=CC(=O)NC[C@H]1CCCOC1	38045235	OHEJUSIKEOYRLA-MRVPVSSYSA-N	169.224	0.715	0	40	ACAB	
CCN1CCN[C@H](C)C1	39077647	DZZVHQHELMADSH-SSDOTTSWSA-N	128.219	0.300	0	40	ACAB	in-vitro
C1CCc2c(nn3c2CNCC3)C1	39114036	KQSLFBRHFLYNOD-UHFFFAOYSA-N	177.251	0.865	0	40	ACAB	
NC[C@H]1C=CCC1	39377344	KJYZLUGEZJSNTP-LURJTMIESA-N	97.161	0.911	0	40	ACAB	
Nc1cc(=O)[nH]n1-c1ccccc1F	40907095	TYYKIZIVKRVVOC-UHFFFAOYSA-N	193.181	0.887	0	40	ACAB	
Cc1cc(NC(=O)[C@@H](C)N)on1	42229713	YGEFLBHSAYVNAA-RXMQYKEDSA-N	169.184	0.269	0	40	ACAB	
CC(C)CN[C@H]1CCN(C)C1	42543953	HNMHXBYSUXFPRP-VIFPVBQESA-N	156.273	0.936	0	40	ACAB	
COC(=O)[C@H]1CC(=O)N(CC(C)C)C1	45952386	ZWJLIUNOCBDWMK-QMMMGPOBSA-N	199.250	0.664	0	40	ACAB	
C[C@@H](NC1(CO)CCCC1)C(=O)O	53069100	YNRCAEZHNILTKU-SSDOTTSWSA-N	187.239	0.354	0	40	ACAB	
CC[C@@H](C)C(=O)N1CCN[C@H](C)C1	67799449	KCQFLCNFCNOXOM-RKDXNWHRSA-N	184.283	0.853	0	40	ACAB	
O=c1ccnc([C@@H]2CCCN2)[nH]1	71024791	PQWLVABKZYMMJW-LURJTMIESA-N	165.196	0.194	0	40	ACAB	
CN(CCN)C[C@H]1CCCCN1C	79406128	RQVQRMDIDVNBAC-SNVBAGLBSA-N	185.315	0.361	0	40	ACAB	
Cn1cc(CCO)c(C(F)(F)F)n1	84285085	ZGLGORXTVPUBCU-UHFFFAOYSA-N	194.156	0.974	0	40	ACAB	
CC(C)COC(=O)C1CNC1	84407453	QIVJTLWAIQEEFL-UHFFFAOYSA-N	157.213	0.405	0	40	ACAB	
O=C1CCN(c2ccncc2)C1	95098145	JJRJGOTYKLDQJJ-UHFFFAOYSA-N	162.192	0.861	0	40	ACAB	
CCn1c(CO)nnc1SC	96530451	YXHWAXCRKADEAY-UHFFFAOYSA-N	173.241	0.512	0	40	ACAB	
CC1=NNC(=O)[C@@H]1C(C)C	100496426	VWSWIEFMCMDYLT-ZCFIWIBFSA-N	140.186	0.764	0	40	ACAB	
F[C@H]1CCNC[C@@H]1F	107266870	BQWQIGWFVSNAHY-WHFBIAKZSA-N	121.130	0.656	0	40	ACAB	in-vitro
O=C1CNC2(CCCCC2)CN1	108287195	KQGJTTZSJNTXDN-UHFFFAOYSA-N	168.240	0.409	0	40	ACAB	
O=C(O)C12C3C4C1C1C2C3C41Cl	169460599	QOGGYQLCQAJNEP-UHFFFAOYSA-N	182.606	0.800	0	40	ACAB	
NC[C@H](O)[C@H]1Cc2ccccc2O1	217548000	ILCAFIWIUYIZRW-WCBMZHEXSA-N	179.219	0.310	0	40	ACAB	
COC(=O)[C@]12CCC(=O)C[C@H]1C2	218422487	BOQQNXWUEPXJST-RCOVLWMOSA-N	168.192	0.919	0	40	ACAB	
C1=NCCc2[nH]ccc21	223706900	ZSHMGMRCCLOCRP-UHFFFAOYSA-N	120.155	0.990	0	40	ACAB	
CN(C)C(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2	225504613	LABKFAMZIOXOAP-XLPZGREQSA-N	181.235	0.690	0	40	ACAB	
BC(OC(C)C)OC(C)C	255004268	WZSGDLVODNWIMB-UHFFFAOYSA-N	144.023	0.753	0	40	ACAB	
N=C(N)N1CCC[C@H](CC(=O)O)C1	256050921	HADJIOMRSWOZIB-ZCFIWIBFSA-N	185.227	0.067	0	40	ACAB	
O=C(O)C[C@H]1[C@H]2OCC[C@@H]21	307713376	BSJJLACUCPUTRB-XAHCXIQSSA-N	142.154	0.496	0	40	ACAB	
Cn1ncc2c1C[C@H](CO)CCC2	575425627	VCHHBDFIHDSXMJ-MRVPVSSYSA-N	180.251	0.907	0	40	ACAB	
Cn1ccc(NC(=O)C2CCCC2)n1	590104443	AWYJXTPKXVATLS-UHFFFAOYSA-N	193.250	1.549	0	40	ACAB	
O=C(Nn1cnnc1)c1ccco1	55247	ZAWCFZRZIFCZEL-UHFFFAOYSA-N	178.151	0.255	0	40	ACAB	
NNc1cccc2c1CC[C@@H](N)C2	1571117	CJINPBDLXLQSLO-MRVPVSSYSA-N	177.251	0.788	0	40	ACAB	
NC(=O)NC(=O)c1ccco1	1591989	QSDKVRKKTVEOKO-UHFFFAOYSA-N	154.125	0.088	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@]1(C)OC(C)=O	1681267	BYHJWLVRFNSWOQ-CBAPKCEASA-N	186.207	0.891	0	40	ACAB	
COP(=O)(OC)N1CCOCC1	2034535	BZXUQIDKDGGYPB-UHFFFAOYSA-N	195.155	0.720	0	40	ACAB	in-vitro
C[C@H]1CCC[C@]12NC(=O)NC2=O	4769435	BLUBYZQXVVYGLV-XNCJUZBTSA-N	168.196	0.385	0	40	ACAB	
CCC[C@](C)(CO)COC(N)=O	5561268	YLMQVJBJTFVYNN-MRVPVSSYSA-N	175.228	0.880	0	40	ACAB	in-vitro
CCc1nnc(CCN)o1	11585727	WDOUWASQAAGCTE-UHFFFAOYSA-N	141.174	0.133	0	40	ACAB	
CN1C=C2C=C([N+](=O)[O-])C=C[C@H]2N1	11919364	PNEHSKYAKRYCBT-MRVPVSSYSA-N	179.179	0.419	0	40	ACAB	
CN(CC(N)=O)Cc1ccc(F)cc1	12989241	FTFHXHNXVAGHNM-UHFFFAOYSA-N	196.225	0.743	0	40	ACAB	
CCc1n[nH]c(=O)n1-c1ccncc1	15879895	OSZLIPPSZHTEIX-UHFFFAOYSA-N	190.206	0.518	0	40	ACAB	
C1=CO[C@@H](C2NCCCN2)CC1	19326447	CWSPAGFROOSMFX-MRVPVSSYSA-N	168.240	0.588	0	40	ACAB	
Cc1oncc1C(=O)N[C@@H](C)C(=O)O	21954906	YSYLFZOZFKUSCO-BYPYZUCNSA-N	198.178	0.186	0	40	ACAB	in-vitro
CN[C@@H]1C(=O)Nc2ccccc21	21958607	GHJJAJRDPSLVGZ-QMMMGPOBSA-N	162.192	0.899	0	40	ACAB	
O=Cc1cnn2ncccc12	24728914	MAWQVLVONXDRCC-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	in-vitro
O=C(N1CCCC1)n1ccnc1	26184686	YBPINTMQGHQDDN-UHFFFAOYSA-N	165.196	0.947	0	40	ACAB	
c1cncc(CN2CCOCC2)c1	31319293	FQCOLPHEJORHTE-UHFFFAOYSA-N	178.235	0.914	0	40	ACAB	
CC(=O)NCC(=O)NC(C)(C)C	32719826	UXMRTOCVCMIREV-UHFFFAOYSA-N	172.228	0.037	0	40	ACAB	
COC(=O)c1cnc(N)c(OC)c1	33358730	BUEPHLMDJNETDF-UHFFFAOYSA-N	182.179	0.459	0	40	ACAB	
N=C(N)NCCc1ccccn1	34113198	FNWHSLHNXIGYSL-UHFFFAOYSA-N	164.212	0.107	0	40	ACAB	
C=CC[C@@]1(C(=O)OC)CCCN1	34199711	GILOYDZWVWEQQY-VIFPVBQESA-N	169.224	0.858	0	40	ACAB	
COC(=O)c1ccc(NC2CC2)nn1	37462062	MLOPZFQAFNLXHH-UHFFFAOYSA-N	193.206	0.838	0	40	ACAB	in-vitro
CCCNC(=O)CCNC1CC1	37478013	XAWXRYMFDGUYBE-UHFFFAOYSA-N	170.256	0.655	0	40	ACAB	
CC(C)CCS(N)(=O)=O	38136976	YUYXBLYSKPNXPT-UHFFFAOYSA-N	151.231	0.321	0	40	ACAB	in-vitro
CCc1nc[nH]c(=O)c1C	39052560	QOLDIHHLPPKRRD-UHFFFAOYSA-N	138.170	0.641	0	40	ACAB	in-vitro
Nc1ncc2c(n1)OCCC2	39415196	HEXMKDMJESAIEX-UHFFFAOYSA-N	151.169	0.384	0	40	ACAB	
O=c1nc(Cl)cc[nH]1	39433828	KVHNGYWHLLJFNQ-UHFFFAOYSA-N	130.534	0.423	0	40	ACAB	
Nc1ccc(N2CC[C@@H](O)C2)c(F)c1	42783236	JKEKFPNIJKEMSY-MRVPVSSYSA-N	196.225	0.979	0	40	ACAB	
O=C(O)[C@H](O)C1CCCC1	50273040	WHZPPIIMQBJUHW-ZCFIWIBFSA-N	144.170	0.622	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c(NNC(C)C)n1	53944074	ZXRJPUOIUHUQNS-UHFFFAOYSA-N	182.227	0.403	0	40	ACAB	
CC[C@H](C)C(=O)N1CCN[C@H](C)C1	67799450	KCQFLCNFCNOXOM-DTWKUNHWSA-N	184.283	0.853	0	40	ACAB	
CNCc1cnc(N)cc1C	72223092	XMOAWMJQBJFGNH-UHFFFAOYSA-N	151.213	0.692	0	40	ACAB	
CCC(=O)N1CC[C@@H](N)[C@H](CC)C1	82164739	HYMWTTBEDLJRDM-RKDXNWHRSA-N	184.283	0.982	0	40	ACAB	
CC[C@H](C)[C@H]1COC(N)=N1	83964459	VCTXFDDKPQYWRY-NTSWFWBYSA-N	142.202	0.746	0	40	ACAB	
C[C@@H]1CC(=O)NCCS1	90397177	VTGYLZPLOKOCJT-RXMQYKEDSA-N	145.227	0.628	0	40	ACAB	
O=C(NC1CCC1)[C@@H]1C[C@@]12CCNC2	96075110	XFELTZMZZOPAKL-GXSJLCMTSA-N	194.278	0.655	0	40	ACAB	
CC1(C)N(N)C=C(O)c2cc(O)nn21	101145149	XLZGZJOTFWHIQO-UHFFFAOYSA-N	196.210	0.327	0	40	ACAB	
NC(=O)[C@@H]1C[C@@H]2CC(=O)[C@@H]1C2	103697512	BTLCXFLVMVTXNO-HSUXUTPPSA-N	153.181	0.087	0	40	ACAB	
CN(C)[C@H]1CCNC1(C)C	104695181	OXMLWYGZRORWEU-ZETCQYMHSA-N	142.246	0.689	0	40	ACAB	
COC[C@H]1CCN(C#N)C1	168212733	AHEWBTDEGIJJRB-ZETCQYMHSA-N	140.186	0.436	0	40	ACAB	
C[C@@]12CC(=O)C[C@H](C1)C(=O)N2	225797757	WPINBECUUSCHDY-XRGYYRRGSA-N	153.181	0.244	0	40	ACAB	
CCNC[C@H]1CC[C@H](CNCC)O1	252508020	XALUGZOMMFVRAF-NXEZZACHSA-N	186.299	0.753	0	40	ACAB	
CC1(C)CC[C@@H]2C(=O)NCCN21	256052343	MYWSYZROTSOGHX-SSDOTTSWSA-N	168.240	0.359	0	40	ACAB	
CCC(=O)NC[C@@](C)(COC)OC	575610810	BKDOMYMWYFSPBR-VIFPVBQESA-N	189.255	0.564	0	40	ACAB	
COC(=O)C1(F)CC(F)C1	606301479	WONNHHAMZNXLAK-UHFFFAOYSA-N	150.124	1.000	0	40	ACAB	
O=C(O)c1cc2c(nn1)CCC2	1888842687	RZZNWEPWXPTPAM-UHFFFAOYSA-N	164.164	0.664	0	40	ACAB	
CCN(CC)c1cc(N)nc(=O)[nH]1	330436	BMSPNVIZARTCNH-UHFFFAOYSA-N	182.227	0.198	0	40	ACAB	
N#CNC(=O)c1cccnc1	2025010	HNKMOYMFMZSZGT-UHFFFAOYSA-N	147.137	0.292	0	40	ACAB	
NCc1cccc(C=O)c1	2524622	GUCBUVXBLCUMPZ-UHFFFAOYSA-N	135.166	0.958	0	40	ACAB	
CCCCNC(=O)c1c(N)cnn1C	2537239	QBQQXEMVEQXSOP-UHFFFAOYSA-N	196.254	0.532	0	40	ACAB	
C[C@@H](O)CNCc1cccnc1	5912753	JEGXBSNUBNRUHD-MRVPVSSYSA-N	166.224	0.552	0	40	ACAB	
O=C(NCc1ccco1)[C@@H]1CCCN1	11754379	IJTWVOMEEKXYQQ-VIFPVBQESA-N	194.234	0.648	0	40	ACAB	in-vitro
c1coc([C@H]2COCCN2)c1	11803292	ZWKYZQSUEWJTLX-SSDOTTSWSA-N	153.181	0.941	0	40	ACAB	in-vitro
O=C1O[C@H]2CCCC[C@H]2OC1=O	12403010	KCNYLOFBEOEEGA-OLQVQODUSA-N	170.164	0.398	0	40	ACAB	
C[C@H]1C[C@@H](O)[C@@H](C)CN1	13138387	JDAPNCWTYAIVCT-LYFYHCNISA-N	129.203	0.365	0	40	ACAB	
Cc1cccc(CNN)n1	19272375	QPXFEHBZSOTHDG-UHFFFAOYSA-N	137.186	0.353	0	40	ACAB	
CC[C@@H](O)CN1CCOCC1	20254963	UCBNFSNJAAJCJL-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	
CC(=O)NC(=S)Nc1ccccn1	21596525	YSZDTURRQZJPRI-UHFFFAOYSA-N	195.247	0.915	0	40	ACAB	
NCC(F)(F)C(F)(F)CN	33902327	AOBBDXYJJKBZJY-UHFFFAOYSA-N	160.114	0.174	0	40	ACAB	
Cn1cnc2c(Cl)nc(N)nc21	34500249	DVBOWBHHDZWSOC-UHFFFAOYSA-N	183.602	0.599	0	40	ACAB	
Sc1cncnc1	35530612	OHIHIWANQNOGGT-UHFFFAOYSA-N	112.157	0.765	0	40	ACAB	
C[C@H](O)[C@H](O)OCc1ccccc1	35626978	FZBNYQKFWNXXPP-WCBMZHEXSA-N	182.219	0.902	0	40	ACAB	
COCCCNCCOC	36379734	ZFEPKWBVAZOERZ-UHFFFAOYSA-N	147.218	0.259	0	40	ACAB	in-vitro
CCOCCCNCc1ccnn1C	36901133	WYVQLSORQCCLDY-UHFFFAOYSA-N	197.282	0.936	0	40	ACAB	
O=C(O)[C@@H](NC1CC1)c1cccnc1	37183702	QIPKYYBPZDLQMD-VIFPVBQESA-N	192.218	0.959	0	40	ACAB	
CC[C@@H](C)[C@@H](C)NN	37745357	VMRUYIGRRYOIOC-PHDIDXHHSA-N	116.208	0.884	0	40	ACAB	
C1=NCC2=CC=NC2=N1	39053839	AOWIHGSSRREUTH-UHFFFAOYSA-N	119.127	0.438	0	40	ACAB	
COC(=O)c1[nH]c(=O)ccc1Cl	47202277	XEWDWIXGFRPFOY-UHFFFAOYSA-N	187.582	0.815	0	40	ACAB	
C[C@@](O)(CN)c1cccc(F)c1	55032586	HAIKRIJRRRGFJN-SECBINFHSA-N	169.199	0.992	0	40	ACAB	
COCC1(C(=O)O)CCOCC1	62498584	HFIXVNNCONWPOR-UHFFFAOYSA-N	174.196	0.514	0	40	ACAB	
N[C@H]1CCCN(C(=O)C(F)(F)F)C1	62810263	LWYIJZWLFINIRO-YFKPBYRVSA-N	196.172	0.498	0	40	ACAB	
CC(=O)NSC[C@@H](C)C(=O)O	64219149	ATEJLTYNDOPSNI-SCSAIBSYSA-N	177.225	0.491	0	40	ACAB	
Nc1cc(=O)c2cc(O)ccc2[nH]1	71255517	TXCSYWBXIXHATE-UHFFFAOYSA-N	176.175	0.816	0	40	ACAB	
NC[C@H](CO)C1CCCC1	72210243	ZATZEOUVAFBJPN-MRVPVSSYSA-N	143.230	0.744	0	40	ACAB	
N[C@@H]1CC[C@H](c2ccccc2)NC1=O	75579857	YMCIWBQWDBAHOC-NXEZZACHSA-N	190.246	0.965	0	40	ACAB	
COC[C@H]1CCCN1CCN	79391974	JYPKZINBXLSDDO-MRVPVSSYSA-N	158.245	0.056	0	40	ACAB	
CN(C1CC1)[C@H]1CCN(CCO)C1	79418531	NSQBOVWGYQYVNP-JTQLQIEISA-N	184.283	0.147	0	40	ACAB	
CS[C@H]1CNC[C@@H]1N(C)C	82164079	GZXRMSQJHZBCEH-BQBZGAKWSA-N	160.286	0.251	0	40	ACAB	in-vitro
c1cc([C@H]2CNCCCO2)[nH]n1	82852971	FMCOQMIXLBUNSG-MRVPVSSYSA-N	167.212	0.461	0	40	ACAB	
COc1cc(OC)c(C=O)cn1	83270143	TXSLAHUSQYSQRD-UHFFFAOYSA-N	167.164	0.911	0	40	ACAB	
Cc1nn(C(C)(C)C)c(=O)[nH]1	95218216	LWMLMQNDIRTCOO-UHFFFAOYSA-N	155.201	0.635	0	40	ACAB	in-vitro
OCCc1n[nH]c2c(Cl)ncnc12	95535308	AURFMOAZWHCNKL-UHFFFAOYSA-N	198.613	0.541	0	40	ACAB	
O=C1OC[C@H]2[C@@H]3C=C[C@H](O3)[C@H]12	100023334	KIAQKKYOUVIGII-ZTYPAOSTSA-N	152.149	0.113	0	40	ACAB	
N[C@]1(C(=O)O)C[C@@H](CF)C1	101247158	POMHUWAQEADJGB-SJEUGXSHSA-N	147.149	0.148	0	40	ACAB	
N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1CO	103691069	QGMMKSUHQMVLRO-HSNKUXOKSA-N	141.214	0.352	0	40	ACAB	in-vitro
CC(=O)C1(C)CCNCC1	104615304	XAPBEGNYJBUIGY-UHFFFAOYSA-N	141.214	0.965	0	40	ACAB	
CN[C@H]1CC[C@H](C(=O)OC)CC1	116933757	ZQZNJXVBPZPFNL-OCAPTIKFSA-N	171.240	0.938	0	40	ACAB	
O=C1C[C@@H]2CC[C@](C(=O)O)(C2)N1	225802392	FCSBELVJJXXUEM-YLWLKBPMSA-N	169.180	0.130	0	40	ACAB	
Cc1nnc2n1N=CCS2	238522886	HQZFZAAFZZEQOH-UHFFFAOYSA-N	154.198	0.526	0	40	ACAB	
CCn1ncc(CO)c1F	238853556	KAUYCNWFYRFCNH-UHFFFAOYSA-N	144.149	0.534	0	40	ACAB	
COC1CCN([C@@H]2CC[C@@H]2O)CC1	306280158	HYOQPFWKDSJJHO-ZJUUUORDSA-N	185.267	0.621	0	40	ACAB	
CCc1cc(O)nc(=O)n1C	2049305457	KXJQRSIHZWNDHB-UHFFFAOYSA-N	154.169	0.048	0	40	ACAB	
Nc1nc(S)nc2n[nH]cc12	1688374	YJMNLDSYAAJOPX-UHFFFAOYSA-N	167.197	0.224	0	40	ACAB	in-vitro
CCc1c(C)nc(N)nc1OC	3164627	BPMMMGDHKQIAKZ-UHFFFAOYSA-N	167.212	0.938	0	40	ACAB	
Cc1cc(C[C@H](C)O)[nH]n1	5386775	KYCMNNIDFRQYSG-LURJTMIESA-N	140.186	0.641	0	40	ACAB	
C[C@H]1CC[C@H](C(=O)O)CN1	13512914	ITWDDDADSFZADI-WDSKDSINSA-N	143.186	0.459	0	40	ACAB	in-vitro
O=C1c2ccccc2-c2nc(=O)[nH]nc21	16524062	XEKZUBIXWAOYDE-UHFFFAOYSA-N	199.169	0.376	0	40	ACAB	
CN(C/C=C\CN(C)N=O)N=O	17061275	CDKNZBDDXQWOKZ-ARJAWSKDSA-N	172.188	0.769	0	40	ACAB	
C[C@H](NC(=O)CN)c1ccccc1	19513877	ISKASNLUPTVDNL-QMMMGPOBSA-N	178.235	0.823	0	40	ACAB	
CC(C)(C)NCCC(N)=O	19736889	GCKGKTYJDWPLCG-UHFFFAOYSA-N	144.218	0.250	0	40	ACAB	in-vitro
NNc1nncc2occc12	21017897	LQTNSCYXZRWYRN-UHFFFAOYSA-N	150.141	0.508	0	40	ACAB	
COC(=O)[C@@H](N)Cc1ccncc1	34435731	MFDSUVIUGDAHLU-QMMMGPOBSA-N	180.207	0.124	0	40	ACAB	
Cc1cn(C)nn1	34514065	OJAWOLWHEQUTDE-UHFFFAOYSA-N	97.121	0.124	0	40	ACAB	in-vitro
CCn1cc(C(N)=O)cn1	34925188	DBKNNPVRCIDMOV-UHFFFAOYSA-N	139.158	0.002	0	40	ACAB	
C[C@H](CO)NC1CCSCC1	35652054	ZSTPCSRGJVKEJN-SSDOTTSWSA-N	175.297	0.852	0	40	ACAB	
C[C@@](N)(CO)c1ccccc1F	38124602	NFTKEZKFDCYCJG-SECBINFHSA-N	169.199	0.992	0	40	ACAB	
COC(=O)/C=C1/CCCO1	39367447	IDQLRMOCCRRXCS-WAYWQWQTSA-N	142.154	0.854	0	40	ACAB	
C[C@@H](N)c1nc(C2CC2)n[nH]1	41058768	CEEZDHSCJXRQBH-SCSAIBSYSA-N	152.201	0.702	0	40	ACAB	
O[C@H]1CCN(C[C@H]2CCCNC2)C1	42783249	IKABXZXCBOWJQX-UWVGGRQHSA-N	184.283	0.053	0	40	ACAB	in-vitro
COC[C@H](O)C(C)C	49672173	XFYWHZOKFISCGP-LURJTMIESA-N	118.176	0.650	0	40	ACAB	in-vitro
CC(=O)N1CCCOC1	74881286	NEWCLODITYQSHB-UHFFFAOYSA-N	129.159	0.213	0	40	ACAB	
COc1nn(C)cc1C=O	76574123	QIDULJWOAIZUJH-UHFFFAOYSA-N	140.142	0.241	0	40	ACAB	
O=C(O)c1ccc(=O)n2c1CCCC2	83278633	UBJPDBFNXGZPCB-UHFFFAOYSA-N	193.202	0.883	0	40	ACAB	
C[C@@H]1CNC[C@]2(CCCOC2)O1	83471623	WECVITHMQNGXJT-BDAKNGLRSA-N	171.240	0.544	0	40	ACAB	in-vitro
CCC1CC(C(=O)O)(C(=O)O)C1	85393060	GWMCLWIRIZAZQO-UHFFFAOYSA-N	172.180	0.962	0	40	ACAB	
Clc1cc2c(nn1)OCCO2	91297307	PVPVPUGHBYWWMK-UHFFFAOYSA-N	172.571	0.901	0	40	ACAB	in-vitro
O[C@@H]1CCNC[C@@H]1C(F)(F)F	96509887	CDIYUKFVPHWMAF-CRCLSJGQSA-N	169.146	0.519	0	40	ACAB	
OCC12C3[C@H]4C5CC([C@@H]41)[C@@H]2[C@@H]53	104280859	YRPDBVIWODXMKW-LWZSYRENSA-N	148.205	0.737	0	40	ACAB	
NN[C@H]1COc2ccccc21	104562327	JCYMXDQDBXINML-ZETCQYMHSA-N	150.181	0.583	0	40	ACAB	
Cc1nccnc1[C@H](C)NN	104568999	KKXOCAUBBMASOW-LURJTMIESA-N	152.201	0.309	0	40	ACAB	
O=C(O)[C@@H]1CCCc2cnnn21	107121073	YGWPGIGMZPWACN-LURJTMIESA-N	167.168	0.240	0	40	ACAB	
CNCc1ccncc1OC	107325658	FWDHLNWFWRYQKV-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	
CC(C)n1cc[nH]c(=O)c1=O	144565190	TXZXBDHQIUALAS-UHFFFAOYSA-N	154.169	0.118	0	40	ACAB	
F[C@@]12CNC[C@H]1C2	219133444	HWHLKXWXORPROH-UHNVWZDZSA-N	101.124	0.318	0	40	ACAB	
CCC1(CC)NC(=S)N(C)N1	225352510	PIPBLMGJNZMBGR-UHFFFAOYSA-N	173.285	0.827	0	40	ACAB	
NCCc1cc(CN)ccc1O	225720839	GVSSNIBJBWZWDE-UHFFFAOYSA-N	166.224	0.352	0	40	ACAB	
COC1(OC)CC[C@H]1CN	238361589	MKADXYVJQYPTHH-LURJTMIESA-N	145.202	0.344	0	40	ACAB	
CCOC(=O)[C@@H]1CNC[C@H]1C(F)F	675069056	GDGYRURBZSCTIC-PHDIDXHHSA-N	193.193	0.650	0	40	ACAB	
Cn1c(=O)cc(Cl)c2nccnc21	1857788541	YFGRUGPJPJHFQF-UHFFFAOYSA-N	195.609	0.982	0	40	ACAB	
COC(=O)[C@H]1C=C[C@@H](NC(C)=O)C1	1617776	NEJBWENICROWTO-JGVFFNPUSA-N	183.207	0.240	0	40	ACAB	in-vitro
CCCC[C@@](C)(N)C(=O)O	1664675	LKZQHZQXROBVOO-SSDOTTSWSA-N	145.202	0.979	0	40	ACAB	in-vitro
Cn1c(=O)on(-c2ccccc2)c1=O	4141319	GUOSTCNOENHJRQ-UHFFFAOYSA-N	192.174	0.129	0	40	ACAB	
Cc1cccc(C)[n+]1N	4946223	YPWKWMHKIFCLDM-UHFFFAOYSA-N	123.179	0.305	0	40	ACAB	
C[C@H](O)CNCc1ccccn1	5141539	SVJCONVIKRDPJV-QMMMGPOBSA-N	166.224	0.552	0	40	ACAB	
CCOC(=O)[C@@H]1CCN1C	5717353	QBULRTGDECWCKE-LURJTMIESA-N	143.186	0.254	0	40	ACAB	
CC(=O)NCC1(N)CCCC1	6744531	AAYADNUNPAHPFS-UHFFFAOYSA-N	156.229	0.394	0	40	ACAB	
O=c1[nH]c2cnc(=S)[nH]c2[nH]1	16970394	DXKLAQMZDYZMFM-UHFFFAOYSA-N	168.181	0.309	0	40	ACAB	
CC(=O)NCCn1cccn1	32611428	KLWXRYXORYVCDL-UHFFFAOYSA-N	153.185	0.019	0	40	ACAB	
O=C(O[C@H]1CCNC1)C1CCC1	42769313	DEAYWCCOGHSKPE-QMMMGPOBSA-N	169.224	0.692	0	40	ACAB	
CC(C)c1nc([C@H]2CNCCO2)n[nH]1	43705455	LHFXYMDEEGINSH-SSDOTTSWSA-N	196.254	0.589	0	40	ACAB	in-vitro
N[C@H]1CCN(C(=O)c2ccc[nH]2)C1	50228756	GJQNJFPZXSTEGP-ZETCQYMHSA-N	179.223	0.188	0	40	ACAB	
NC[C@@H]1CC12CCOCC2	54587781	AZHAYPBYLOQJFW-ZETCQYMHSA-N	141.214	0.762	0	40	ACAB	in-vitro
CC[C@]1(CN)CCOC1	54637542	PFXSONMLECXXAE-SSDOTTSWSA-N	129.203	0.762	0	40	ACAB	
CCN1CCC[C@@H]1C(=O)N(C)C	65575462	IKVZGSYTHDRKOV-MRVPVSSYSA-N	170.256	0.559	0	40	ACAB	
CC(C)C(=O)NC1CCN(C)CC1	70224657	SVRLAYZGICCCEC-UHFFFAOYSA-N	184.283	0.853	0	40	ACAB	
CC1(C)[C@H]2OCC[C@@H]2[C@H]1N	71372316	WVSGHWGXPGVBQE-QYNIQEEDSA-N	141.214	0.759	0	40	ACAB	in-vitro
CN[C@@H]1CCCC[C@H]1NC(C)=O	79437327	CPTZEKGTLSQJKN-RKDXNWHRSA-N	170.256	0.653	0	40	ACAB	
CC(C)N1CCC(NC=O)CC1	82164099	LIBJFOQNOHFBOH-UHFFFAOYSA-N	170.256	0.605	0	40	ACAB	
CN1CCC[C@@H](C(=O)NC2CC2)C1	82299088	FYOMDWWFTRCSKS-MRVPVSSYSA-N	182.267	0.607	0	40	ACAB	
Nc1cnccc1C(=O)NC1CC1	82299177	IVMQAJZSSGCSBQ-UHFFFAOYSA-N	177.207	0.556	0	40	ACAB	
Cc1cnc(CCCN)cn1	82408011	QJXGUDOLECBKCU-UHFFFAOYSA-N	151.213	0.676	0	40	ACAB	
CC(C)Oc1ncc(C(=O)O)cn1	85652942	BVFBMMXABHHKSC-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	
CC1(C)[C@@H](N)C[C@H]1O	95883967	MLXIQOVWRZVXSV-CRCLSJGQSA-N	115.176	0.105	0	40	ACAB	in-vitro
CC[C@H](C)N1CCOC2(CNC2)C1	96050995	DLKCZGZIXJFTFR-VIFPVBQESA-N	184.283	0.459	0	40	ACAB	
CC(C)N1C(=O)CN(C)C1=S	96170829	YVLLYIDHQAGJGA-UHFFFAOYSA-N	172.253	0.454	0	40	ACAB	
CCc1cnn2cc(C(=O)O)cnc12	98213908	ADVGFQZNAZFBPD-UHFFFAOYSA-N	191.190	0.990	0	40	ACAB	
CO[C@H]1C[C@@H](CN)C1	100438986	CJUZEDMZPGYKFB-IZLXSQMJSA-N	115.176	0.370	0	40	ACAB	
CC(C)NC(=O)[C@@H]1C[C@@H]2CNC[C@@H]2C1	101914004	MWYXXROWQSAYHH-OWUUHHOZSA-N	196.294	0.757	0	40	ACAB	
COCc1ocnc1C=O	107115658	CSDMCUGKZMULHZ-UHFFFAOYSA-N	141.126	0.634	0	40	ACAB	
C[C@H]1Cc2nc(C(=O)O)sc2CN1	142748057	WPEXYCAQKTUYEW-BYPYZUCNSA-N	198.247	0.876	0	40	ACAB	
Cn1nccc1[C@H]1C[C@@H]1CN	164775602	CLRWYPCOFFOSDC-RQJHMYQMSA-N	151.213	0.482	0	40	ACAB	
O=CC1=NN[C@H](C(F)(F)F)C1	217738451	KZIRLSISPQDRBH-BYPYZUCNSA-N	166.102	0.466	0	40	ACAB	
O[C@H]1CCCN(c2ccnnc2)C1	225734858	NCIMGPGEOYNXJI-VIFPVBQESA-N	179.223	0.438	0	40	ACAB	
CCOC(=O)[C@@H]1CCN[C@H]2C[C@H]21	258078543	VJNUXHILCQZALY-CSMHCCOUSA-N	169.224	0.548	0	40	ACAB	
CN1CCC(c2cc(N)[nH]n2)CC1	259651839	HFITWIILBJCFJJ-UHFFFAOYSA-N	180.255	0.801	0	40	ACAB	
Cn1ccc(C(=O)N2CCC2)n1	306313721	NAKRIOOOPNUIDL-UHFFFAOYSA-N	165.196	0.266	0	40	ACAB	
OCCCOCCCOCCCO	2545303	SZXVPIADNSVGTK-UHFFFAOYSA-N	192.255	0.175	0	40	ACAB	
CC1(C)C=[N+]([O-])C(C)(C)C=[N+]1[O-]	4262204	QZKSMEBNJMADOQ-UHFFFAOYSA-N	170.212	0.719	0	40	ACAB	
OCCOCCNCc1ccccc1	15416476	RUWCLYHXAOHIRI-UHFFFAOYSA-N	195.262	0.785	0	40	ACAB	
CCOC(=N)N(C)C	17300605	XPJAMCKNFBJQEY-UHFFFAOYSA-N	116.164	0.519	0	40	ACAB	
Cc1nnc(NCCC(=O)O)s1	26443299	CLUWVLNNYNOAPL-UHFFFAOYSA-N	187.224	0.733	0	40	ACAB	
CNc1nccnc1C	26671265	QNLBKZNRCKYYRB-UHFFFAOYSA-N	123.159	0.827	0	40	ACAB	
CCC[C@@H]1CCN[C@H]1C(=O)O	33961449	JYQLFFLYIKPHHN-RNFRBKRXSA-N	157.213	0.849	0	40	ACAB	
CN[C@](C)(C(=O)OC)c1ccccn1	37447848	QNBCSIBZDVLZRL-JTQLQIEISA-N	194.234	0.689	0	40	ACAB	biogenic,in-vitro
N[C@@H](c1ncon1)C1CC1	41047645	VPUBNZIFLGVJLV-RXMQYKEDSA-N	139.158	0.479	0	40	ACAB	
CNC(=O)CN1C[C@@H](C)C[C@@H](C)C1	41363030	OQDNVVQCKWELKM-DTORHVGOSA-N	184.283	0.710	0	40	ACAB	
C1C[C@@H]([C@H]2CCOC2)CN1	51691572	UCAOFWPBPHGGOR-SFYZADRCSA-N	141.214	0.632	0	40	ACAB	in-vitro
c1csc(O[C@@H]2CCNC2)n1	51868476	VMSFKACVRIPQQM-ZCFIWIBFSA-N	170.237	0.884	0	40	ACAB	
OCc1cnns1	71603164	PNHGMSJMBREBKO-UHFFFAOYSA-N	116.145	0.030	0	40	ACAB	in-vitro
N=C1N[C@@H]2CSC[C@H]2O1	72398226	PWCKYOOIXMSKLF-QWWZWVQMSA-N	144.199	0.025	0	40	ACAB	
O=C(O)[C@H]1Cc2cnoc2C1	74343228	ZPOUCQDMVHSWGG-BYPYZUCNSA-N	153.137	0.474	0	40	ACAB	
COc1cc[nH]c1C=O	75521337	LTQYGSKNLPUXKR-UHFFFAOYSA-N	125.127	0.836	0	40	ACAB	
CCc1cnc2c(N)nc(N)nc2n1	75579682	PCFFEPQMXZMVNY-UHFFFAOYSA-N	190.210	0.147	0	40	ACAB	in-vitro
CCN[C@@H]1CCCN(C(C)=O)C1	79437350	BYUXPSNVAUNTFK-SECBINFHSA-N	170.256	0.607	0	40	ACAB	
O=C(O)[C@H]1CCCOCC1	82409226	LUTVJDHKNWWRKO-LURJTMIESA-N	144.170	0.888	0	40	ACAB	in-vitro
O=C(NC1CCCC1)N1CC[C@@H](O)C1	82432432	ZCIPUVKLFWAZCN-SECBINFHSA-N	198.266	0.705	0	40	ACAB	
CCOC(=O)C[C@@](C)(N)COC	86493039	NANGQLFJLABDBU-MRVPVSSYSA-N	175.228	0.303	0	40	ACAB	
CC(C)NC(=O)[C@@H]1CCCN[C@H]1C	87121885	WABNQQLCSUDNQI-DTWKUNHWSA-N	184.283	0.899	0	40	ACAB	
CO[C@@H]1[C@H](CN)C1(C)C	96509578	BGCAOUNKDVTNDM-NTSWFWBYSA-N	129.203	0.616	0	40	ACAB	
C1CN2C[C@@H](OCC3CC3)C[C@@H]2CN1	96511335	YMCBBSNMXOYLGZ-MNOVXSKESA-N	196.294	0.459	0	40	ACAB	
Nc1cccn(C2CCOCC2)c1=O	98214093	HZFSTMTUCZQZGA-UHFFFAOYSA-N	194.234	0.782	0	40	ACAB	
O=c1cc(O)c2cccn2[nH]1	100082129	RVCPUGGZZIWUCR-UHFFFAOYSA-N	150.137	0.333	0	40	ACAB	
F[C@@H]1C[C@H]2C[C@H]1CN2	100134335	OAJNJXJCKQKODM-KVQBGUIXSA-N	115.151	0.706	0	40	ACAB	
CC(C)N1C[C@@H]2C[C@@H]1CN2	100229490	FUMTXFNRSOTREL-JGVFFNPUSA-N	140.230	0.441	0	40	ACAB	
NC(=O)C1C[C@H]2CC[C@H](C1)C2=O	101022587	NVWREIBHEUALOQ-PHDIDXHHSA-N	167.208	0.477	0	40	ACAB	
CCCNC(=O)NCCCOC	103785663	DFFFUXMINNCVJV-UHFFFAOYSA-N	174.244	0.732	0	40	ACAB	
COC(=O)[C@H](C)C1CNC1	130064249	LNHDJZSMKHBBKS-RXMQYKEDSA-N	143.186	0.015	0	40	ACAB	
C1NC[C@H]2C[C@H]1CS2	213560090	PGJQHWLHYPRRCB-PHDIDXHHSA-N	129.228	0.711	0	40	ACAB	
Cc1cc(N)cc(-n2cnnc2)c1O	216752432	BTLKJJJOSLYCPO-UHFFFAOYSA-N	190.206	0.864	0	40	ACAB	
C[C@@H]1C[C@@](C)(N)C[C@H]1N	242688018	VCULFWOAEZSESU-FSDSQADBSA-N	128.219	0.461	0	40	ACAB	
CCOC(=O)C[C@]1(O)CCCNC1	259753997	ZNRZGRXGXFROSG-SECBINFHSA-N	187.239	0.054	0	40	ACAB	
Cc1cc(N)nn1C[C@@H](C)O	300922626	UOYAIAGHYCZFFB-ZCFIWIBFSA-N	155.201	0.155	0	40	ACAB	
O=C(O)C[C@H]1C[C@H](O)C1	306668685	WMKKBWKLQFLQEK-URHBZAFASA-N	130.143	0.232	0	40	ACAB	
C[n+]1cccc(NC(N)=O)c1	391023	YSPGTMHTWXZZGV-UHFFFAOYSA-O	152.177	0.002	0	40	ACAB	
ClC1=NCCN1	1670679	BFYRXCWLDJORHM-UHFFFAOYSA-N	104.540	0.184	0	40	ACAB	
CN[C@@H](C(=O)O)C(C)(C)C	1715403	KWWFNGCKGYUCLC-YFKPBYRVSA-N	145.202	0.705	0	40	ACAB	
O=C(c1cccc(F)c1)C(O)O	2548089	ZMUZKTHKXHEDHL-UHFFFAOYSA-N	170.139	0.319	0	40	ACAB	
CC[C@H]1SC(=O)N(CCN)C1=O	4554242	VEUQMWZVGLSXEA-RXMQYKEDSA-N	188.252	0.419	0	40	ACAB	
N[C@@H]1C=C[C@H](N)CCCC1	5029918	KWMOBHIVYJNNQM-OCAPTIKFSA-N	140.230	0.771	0	40	ACAB	
O=C1OC[C@H]2C=CC[C@@H](C(=O)O)[C@@H]12	5083257	OHHBJKDDGFPHQB-QYNIQEEDSA-N	182.175	0.436	0	40	ACAB	
C/C=C/C(=O)Oc1ccc[nH]c1=O	8652632	QSPCLLJHCWKKHL-DUXPYHPUSA-N	179.175	0.856	0	40	ACAB	
NCCOCC1CCC1	14628597	FFBGCGQJTVTFOC-UHFFFAOYSA-N	129.203	0.762	0	40	ACAB	
Cc1cc(=O)[nH]c(-c2cnccn2)n1	16123766	HGZRUWAFDKWIPP-UHFFFAOYSA-N	188.190	0.535	0	40	ACAB	
CC(=O)C=CC(C)=O	17146014	OTSKZNVDZOOHRX-UHFFFAOYSA-N	112.128	0.721	0	40	ACAB	
CCOCCOCCCC(=O)O	19436965	KIXHZZGBLAIUFB-UHFFFAOYSA-N	176.212	0.904	0	40	ACAB	
CC(C)(N)[C@@H](O)c1ccccn1	19684173	ZJBXZJBLAIVCGP-QMMMGPOBSA-N	166.224	0.852	0	40	ACAB	
Cc1conc1C=O	20443655	WELBDYPZKDYZOH-UHFFFAOYSA-N	111.100	0.796	0	40	ACAB	
Cc1c(N)cccc1S(N)(=O)=O	20552534	SYTWUEBLPSAYDE-UHFFFAOYSA-N	186.236	0.225	0	40	ACAB	in-vitro
CCc1noc(CCCN)n1	21949893	AFCWQEAVQHGZHX-UHFFFAOYSA-N	155.201	0.523	0	40	ACAB	
COC(=O)[C@@H](C)NC[C@H]1CCCO1	22123033	DEISGJZWVOGAGZ-HTQZYQBOSA-N	187.239	0.317	0	40	ACAB	
O=C(O)C1=NCCC1	26379237	RHTAIKJZSXNELN-UHFFFAOYSA-N	113.116	0.306	0	40	ACAB	endogenous,in-man
Cc1oncc1C(=O)N1CCOCC1	34088547	MCJKEIQDVUIFSI-UHFFFAOYSA-N	196.206	0.455	0	40	ACAB	
N[C@H]1CCC[C@H](CC(=O)O)C1	34156952	BZFFVCNZMXNODA-BQBZGAKWSA-N	157.213	0.979	0	40	ACAB	
CN(C)[C@H]1COC[C@H]1NC1CC1	35567167	ZMBZXMCZIGNVHA-BDAKNGLRSA-N	170.256	0.067	0	40	ACAB	
NCCCCN1CCC[C@@H](O)C1	36128425	BAOWBVUPIXLQSZ-SECBINFHSA-N	172.272	0.182	0	40	ACAB	
CS(=O)(=O)Nc1ccc(N)nc1	37461668	JPFAHPJSRHMENV-UHFFFAOYSA-N	187.224	0.035	0	40	ACAB	
C=CC(=O)N1CCC[C@H](NC(C)=O)C1	37832105	ZZLHIZKZVDJCJQ-VIFPVBQESA-N	196.250	0.300	0	40	ACAB	
c1cnc2c(c1)OCO2	38540840	YIIOTOBXQVQGSV-UHFFFAOYSA-N	123.111	0.810	0	40	ACAB	
COCc1nc(C=O)c[nH]1	39236941	QBENGHTZHWANSD-UHFFFAOYSA-N	140.142	0.369	0	40	ACAB	
Nc1ccc(CC(=O)O)c(C(=O)O)c1	39251250	SPHCOCASDAOIQW-UHFFFAOYSA-N	195.174	0.594	0	40	ACAB	
COCCOCCNCCCCO	44725158	DNVLIACSFNYSEG-UHFFFAOYSA-N	191.271	0.012	0	40	ACAB	
Cc1ccnc(O[C@@H]2CCNC2)n1	61859896	QFDBKPQDAQQJJC-MRVPVSSYSA-N	179.223	0.526	0	40	ACAB	
C=CC(=O)NCc1nccn1C	70854548	NTTDEAYDRWBOTL-UHFFFAOYSA-N	165.196	0.222	0	40	ACAB	
CNc1ccc(CCO)c(C)n1	72224113	AYEZVPCAHOLFSS-UHFFFAOYSA-N	166.224	0.967	0	40	ACAB	
CNc1cc([C@@H]2CCNC2)nc(C)n1	72344494	XHXVDPDPJDTPTH-MRVPVSSYSA-N	192.266	0.904	0	40	ACAB	
CN1CCC[C@@H](OCCO)C1	79390595	OADFDQNTYDWWHN-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	
N[C@H]1CC12CCC2	82707698	KUEWHZLUSNCJQO-YFKPBYRVSA-N	97.161	0.888	0	40	ACAB	
NC[C@@H]1CCCn2ccnc21	83232685	HUQMVCUMAXSLJG-ZETCQYMHSA-N	151.213	0.719	0	40	ACAB	in-vitro
NCC1([C@H](O)[C@@H]2CCCO2)CCC1	85396502	LUQBIESYCPTVRL-DTWKUNHWSA-N	185.267	0.655	0	40	ACAB	
Cn1cnnc1CC1CCNCC1	86573480	QGMPFYPCBHTCDE-UHFFFAOYSA-N	180.255	0.357	0	40	ACAB	
O=C(O)C[C@@H]1CC[C@@H](O)C1	88189709	IKGUMJUGKJCELW-PHDIDXHHSA-N	144.170	0.622	0	40	ACAB	
NC1=N[C@@H]2C(=O)CCC[C@@H]2S1	91252899	ZYDADERIVJFAQZ-NTSWFWBYSA-N	170.237	0.538	0	40	ACAB	
Nc1nccn1[C@H]1CCOC1	96029476	KPRKUSDMCPHQQZ-LURJTMIESA-N	153.185	0.427	0	40	ACAB	
O=C(O)[C@H]1OCCOC12CCCC2	96509481	XVPFGLAHVANKJM-SSDOTTSWSA-N	186.207	0.799	0	40	ACAB	
O=C(O)c1cc(OCC2CC2)ncn1	98214122	LQHMZBOVLUHBJD-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	
O=C1N[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	100492472	WBZQHVKGKQXWMW-AXMZGBSTSA-N	135.166	0.307	0	40	ACAB	in-vitro
CC1C(=O)CSCC1=O	104199784	HJKPKJUBEOHVRL-UHFFFAOYSA-N	144.195	0.508	0	40	ACAB	
C[C@@H]1C[C@@](C)(N)C[C@@H]1O	217891443	PZQMNVJWQFMTEI-DSYKOEDSSA-N	129.203	0.495	0	40	ACAB	
COc1cc(C2CNC2)ccn1	238354351	RTSFFGTUPSCFOG-UHFFFAOYSA-N	164.208	0.777	0	40	ACAB	
O=C(O)CC1CC2(COC2)C1	238612582	FYVMMBKVEQFXDB-UHFFFAOYSA-N	156.181	0.888	0	40	ACAB	
Cn1cc(C(=O)N2CC=CCC2)nn1	238836553	GVTQSENNQLJBJT-UHFFFAOYSA-N	192.222	0.217	0	40	ACAB	
CC(C)[C@@H](C)NC1CS(=O)(=O)C1	306255714	XKRBOLXCTBWKEH-SSDOTTSWSA-N	191.296	0.418	0	40	ACAB	
Cn1cc(CN2CCSCC2)cn1	334736714	LVMHWZZJZDUGGD-UHFFFAOYSA-N	197.307	0.969	0	40	ACAB	
F[C@H]1COC[C@@H]1Nc1cnccn1	585298632	YGXWSAMUNRNFHL-BQBZGAKWSA-N	183.186	0.625	0	40	ACAB	
O=C(c1cn[nH]c1)C(F)F	687794521	JUYRNSRODHNUIY-UHFFFAOYSA-N	146.096	0.858	0	40	ACAB	
O=C1N[C@@H]2CCC[C@@H]12	4262579	AXDBIGNYXNSBHV-RFZPGFLSSA-N	111.144	0.285	0	40	ACAB	in-vitro
Cc1ccc(N)[n+]([O-])c1	5379795	XLJIMLCBTAHRQO-UHFFFAOYSA-N	124.143	0.211	0	40	ACAB	
O=C(O)CCCc1c[nH]nn1	9460565	JJYUJRZNPOGWAM-UHFFFAOYSA-N	155.157	0.212	0	40	ACAB	in-vitro
CNCC(=O)Nc1ccc(C)cn1	19814040	PREWFIYFJIZHFL-UHFFFAOYSA-N	179.223	0.548	0	40	ACAB	
Cn1c(NN)nnc1-c1ccccc1	20281529	PTICRJHPJJHINP-UHFFFAOYSA-N	189.222	0.768	0	40	ACAB	in-vitro
NC[C@@H]1Cc2ccccc2S1(=O)=O	20381005	PSWWOKCPCJRTSF-QMMMGPOBSA-N	197.259	0.344	0	40	ACAB	
NCCN1CCC[C@@H]1Cn1cccn1	22763083	KYCBWOPPJDOULC-SNVBAGLBSA-N	194.282	0.306	0	40	ACAB	
COC(=O)[C@@H](C)C(C(C)=O)C(C)=O	26544772	PCVBQDLFGVKDNJ-YFKPBYRVSA-N	186.207	0.590	0	40	ACAB	
COC(=O)c1c(C)nn(C)c1C	35118623	HLWLTTYQUCADCB-UHFFFAOYSA-N	168.196	0.824	0	40	ACAB	in-vitro
Cn1cc(-c2ncc(N)cn2)cn1	36895551	BJKCWXRBGGWFDM-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	
NCC(=O)Cc1ccc(F)cc1	39474808	RTZAPTCNAINKNG-UHFFFAOYSA-N	167.183	0.896	0	40	ACAB	in-vitro
N[C@@H]1CCN(C2CCC2)C1	52210725	CBUJLUQYQRTKEF-SSDOTTSWSA-N	140.230	0.572	0	40	ACAB	
CC(C)(C)C[C@@H](O)CN	61840487	QZVAIVSSWVSYCP-ZCFIWIBFSA-N	131.219	0.742	0	40	ACAB	in-vitro
Cc1ccn(Cn2cc(N)cn2)n1	62701553	OMHWUJYTUNWXNB-UHFFFAOYSA-N	177.211	0.476	0	40	ACAB	
CN(C)C(=O)[C@]1(C)CCCNC1	62852813	POGWKMPRBSEYHD-SECBINFHSA-N	170.256	0.464	0	40	ACAB	
CCc1nn(C)c2n[nH]c(N)c12	68592512	TUDVPSBOVQMCAE-UHFFFAOYSA-N	165.200	0.441	0	40	ACAB	
CN(C)[C@]1(C(=O)O)CCCOC1	70017762	FHLOKDAGUTVTFE-MRVPVSSYSA-N	173.212	0.182	0	40	ACAB	
CCCNC(=O)CN1CCCC1=O	70186870	NIHZCQSMKJPBRZ-UHFFFAOYSA-N	184.239	0.135	0	40	ACAB	
CC(C)n1nccc1CCN	72209717	PFPLMCMBOOYOOA-UHFFFAOYSA-N	153.229	0.965	0	40	ACAB	
O=C(O)C1(n2ccnc2)CCNCC1	72233286	JTXYXGCNBUHOKB-UHFFFAOYSA-N	195.222	0.046	0	40	ACAB	
C[C@@H]1CN[C@H](C(F)(F)F)CO1	72295215	FOMQMFRRIIWKGI-UHNVWZDZSA-N	169.146	0.926	0	40	ACAB	in-vitro
NCc1ccnn1C(F)F	72338354	DVGFWZMXIQYARU-UHFFFAOYSA-N	147.128	0.737	0	40	ACAB	
Cn1nc(N)c2c1CCCC2	76495287	UZOLRYXTOQMICT-UHFFFAOYSA-N	151.213	0.881	0	40	ACAB	
O=C1C[C@@H](C(F)(F)F)[C@H](C(=O)O)N1	76637112	QNSRKTDHKSZVOJ-VVJJHMBFSA-N	197.112	0.138	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCCc2[nH]nnc21	82852580	IUDLCHGGUCHFAS-BYPYZUCNSA-N	167.168	0.309	0	40	ACAB	in-vitro
Cc1cncnc1N1CCNCC1	82870590	HICWIEVXMXJRSE-UHFFFAOYSA-N	178.239	0.195	0	40	ACAB	
O=C(O)[C@@H](F)[C@@H]1CCOC1	88157906	NBQWHWHXEDVJIW-UHNVWZDZSA-N	148.133	0.446	0	40	ACAB	
CC1(N)CCC(O)CC1	95743035	KVXJOQDOXLXUSA-UHFFFAOYSA-N	129.203	0.639	0	40	ACAB	in-vitro
O=C(C1CC1)N1C[C@H]2CCN[C@H]2C1	96054084	BIUMDLRORBAEKH-BDAKNGLRSA-N	180.251	0.217	0	40	ACAB	
O=C1N=CC2=CC=NC2=N1	100056549	SRBUGYKMBLUTIS-UHFFFAOYSA-N	133.110	0.600	0	40	ACAB	
Cc1ccnc([S@](C)=O)n1	144100106	MKVDBJLKCJEUTD-SNVBAGLBSA-N	156.210	0.522	0	40	ACAB	
CC(C)NC(=O)[C@@H]1CNCC[C@H]1C	217679076	DUFLFMSFXCHLET-RKDXNWHRSA-N	184.283	0.757	0	40	ACAB	
CC(C)Nc1cc(C(=O)O)cnn1	225737351	CQCNPUISPHSHIA-UHFFFAOYSA-N	181.195	0.995	0	40	ACAB	
FC(F)[C@@H]1[C@H]2CNC[C@H]21	257855172	TWOADOJJSNEDES-SCDXWVJYSA-N	133.141	0.717	0	40	ACAB	
NCc1cn(-c2ccsc2)nn1	390825986	WMZVJJHNKBVCOI-UHFFFAOYSA-N	180.236	0.788	0	40	ACAB	
N=C(N)c1ccc(O)cc1F	1443053	KQUSXFRXPBFKGC-UHFFFAOYSA-N	154.144	0.815	0	40	ACAB	
N[C@H](C(=O)O)[C@H](O)c1ccc(F)cc1	1615738	YSNNRQFRXBIYIZ-JGVFFNPUSA-N	199.181	0.271	0	40	ACAB	in-vitro
CC(=O)Oc1cc(O)oc(=O)c1	1690180	BFYIFFFHFYYJAT-UHFFFAOYSA-N	170.120	0.271	0	40	ACAB	
CCCCn1c(=O)cc(O)[nH]c1=O	4705540	MIZGNKHBIQLJOH-UHFFFAOYSA-N	184.195	0.042	0	40	ACAB	
CC(=O)O	5224164	QTBSBXVTEAMEQO-UHFFFAOYSA-N	60.052	0.091	0	40	ACAB	in-man,metabolite
CC(C)[C@H]1CO[C@@H]2CCC(=O)N12	5722800	VYIYATUSPBZBPH-VXNVDRBHSA-N	169.224	0.990	0	40	ACAB	
Nc1nc(O)cc(S)n1	8615481	DANMWFUINURCJB-UHFFFAOYSA-N	143.171	0.053	0	40	ACAB	
CCCCCNC(=O)C(=O)NCC	9994474	WQZIIKKWTZQOLI-UHFFFAOYSA-N	186.255	0.429	0	40	ACAB	
Cc1ncc2[nH]cnc2n1	18544397	KMEBCRWKZZSRRT-UHFFFAOYSA-N	134.142	0.661	0	40	ACAB	
NC(=S)C[C@H]1CCCO1	19264349	HZZWWDDUBFNCEC-RXMQYKEDSA-N	145.227	0.842	0	40	ACAB	
CC[C@H](C)NC(=O)CNC	19404629	BISYWLMQJSJTNY-LURJTMIESA-N	144.218	0.121	0	40	ACAB	
C[C@@H](Oc1cccc(C=O)c1)C(N)=O	20297423	PEYDQVCVQWNRRK-SSDOTTSWSA-N	193.202	0.752	0	40	ACAB	
NCCCOc1ccncc1	34424087	PYDZWZGHUDMCOQ-UHFFFAOYSA-N	152.197	0.809	0	40	ACAB	in-vitro
CN(C)[C@@H](CN)C(F)(F)F	37169492	AQLFWQJJGJBBIY-BYPYZUCNSA-N	156.151	0.438	0	40	ACAB	in-vitro
COc1ncccc1CNCC(=O)O	37655426	QWHIQYYWVLJMMK-UHFFFAOYSA-N	196.206	0.264	0	40	ACAB	
CN(CCO)c1ncccc1C(=O)O	37854320	BCTHUYYXKHNKSI-UHFFFAOYSA-N	196.206	0.208	0	40	ACAB	
N[C@]1(C(F)(F)F)CCCNC1=O	38879174	HVRIFCKBSBHELV-RXMQYKEDSA-N	182.145	0.156	0	40	ACAB	
CC(=O)c1cn(C)nn1	39068129	CXWKYVZGMHELSR-UHFFFAOYSA-N	125.131	0.018	0	40	ACAB	in-vitro
N[C@@H](CO)c1ccc(F)cn1	40435132	KVIOOLOPFBRQCT-LURJTMIESA-N	156.160	0.213	0	40	ACAB	
CN(CCO)CC[C@@H]1CCCCN1	42783327	SRXVYTDJFFUQBU-JTQLQIEISA-N	186.299	0.443	0	40	ACAB	
c1ncn(C[C@H]2CCCCN2)n1	43494214	RYHAXZZMCHTQKU-MRVPVSSYSA-N	166.228	0.420	0	40	ACAB	in-vitro
FC(F)(F)[C@@H]1[C@@H]2NCCO[C@@H]21	47845007	XZVIYSKMCODTKK-MROZADKFSA-N	167.130	0.536	0	40	ACAB	
O[C@H]1CCN(c2cnccn2)C1	61707542	ZUFKVTACICNZEH-ZETCQYMHSA-N	165.196	0.048	0	40	ACAB	
CN1C[C@@H](C(=O)NC(C)(C)C)CC1=O	65405169	HHBIUWDUWHXYQU-ZETCQYMHSA-N	198.266	0.379	0	40	ACAB	
Fc1cnc(N[C@H]2CCNC2)nc1	72203510	ONKSYHZKOJXWFP-ZETCQYMHSA-N	182.202	0.390	0	40	ACAB	
CCCCNc1cn[nH]c(=O)c1	72233229	BUVXLQVLRPJEGN-UHFFFAOYSA-N	167.212	0.982	0	40	ACAB	
CC(=O)Nc1[nH]nc(C)c1C(C)=O	72406640	DGNUDHFJAOVMAP-UHFFFAOYSA-N	181.195	0.879	0	40	ACAB	
N[C@H]1CCn2c1nnc2C(F)(F)F	74271117	QUMTYTONAKJXNP-VKHMYHEASA-N	192.144	0.700	0	40	ACAB	
CC(C)NC(=O)C1CCN(C)CC1	74707278	KJOBFIKONZVKIG-UHFFFAOYSA-N	184.283	0.853	0	40	ACAB	
COC(=O)c1nnc2ccccn12	75852348	POZJPFITQYKFED-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
CNCC(=O)c1nccs1	79438300	ZYCXXPCPWAHMHE-UHFFFAOYSA-N	156.210	0.545	0	40	ACAB	
CC(C)Cn1cncn1	80602425	UFFDTRJUOGRGAF-UHFFFAOYSA-N	125.175	0.934	0	40	ACAB	in-vitro
CCc1nc(C(=O)OC)c(N)o1	81217773	JXSKELWETJRTHK-UHFFFAOYSA-N	170.168	0.606	0	40	ACAB	
CCC(=O)N1CC[C@H](N)[C@H](CC)C1	82164736	HYMWTTBEDLJRDM-BDAKNGLRSA-N	184.283	0.982	0	40	ACAB	
CN(C)C(=O)N1CCC(=O)CC1	83141835	HMUQDWOQZMASJN-UHFFFAOYSA-N	170.212	0.333	0	40	ACAB	in-vitro
NCc1cn(-c2cccnc2)nn1	83963718	DNAOSVJVDBGCCG-UHFFFAOYSA-N	175.195	0.121	0	40	ACAB	
NCc1cccn(CC2CC2)c1=O	85347537	AFOIWRBDNSPFLN-UHFFFAOYSA-N	178.235	0.717	0	40	ACAB	
CC[C@@H]1OCC[C@@H]1C(=O)O	86245346	HFPFPHAYXNXEFW-WDSKDSINSA-N	144.170	0.886	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](C(=O)O)CO1	95884086	KXWUMIANQIGMCR-UHNVWZDZSA-N	130.143	0.496	0	40	ACAB	in-vitro
O=C(O)c1n[nH]c2ncccc2c1=O	96321287	ISPZKRNPZRBKCN-UHFFFAOYSA-N	191.146	0.016	0	40	ACAB	
OCC1=CN[C@H]2C=CC=CN12	100076019	BBEBIHQSRVQVJR-MRVPVSSYSA-N	150.181	0.135	0	40	ACAB	
C1CN2[C@H]1C[C@@H]1CNC[C@H]12	101273886	UHXHEZZUORBPBE-BWZBUEFSSA-N	138.214	0.052	0	40	ACAB	
OC[C@H]1CCc2oncc2C1	211896177	YVLZGVZJSBKCCG-LURJTMIESA-N	153.181	0.772	0	40	ACAB	
O=C(O)C[C@H]1CNCC1(F)F	213864324	WTFLJLGOQAYIOD-BYPYZUCNSA-N	165.139	0.316	0	40	ACAB	
Cc1cccc(O[C@@H]2CCNC2=O)n1	585655211	WVUONLKFYMOZMD-MRVPVSSYSA-N	192.218	0.657	0	40	ACAB	
CC(C)CCC1C(=O)NC(=O)NC1=O	1605072	JXDJNYNWLLLKCG-UHFFFAOYSA-N	198.222	0.405	0	40	ACAB	
CC(C)[C@@H](CC(=O)O)C(=O)O	1843133	RKAFKUROUOLPOL-RXMQYKEDSA-N	160.169	0.818	0	40	ACAB	
Nc1nc(N)c2cc(F)ccc2n1	5974325	MFEFVGSUKKCJMU-UHFFFAOYSA-N	178.170	0.933	0	40	ACAB	
C[C@H]1OC(=O)c2c(O)cccc2[C@@H]1O	6031851	STSOHAOGZMLWFR-MLUIRONXSA-N	194.186	0.985	0	40	ACAB	endogenous,in-man
CNS(=O)(=O)C1CCCC1	6792517	KOMDNSFHECTHGN-UHFFFAOYSA-N	163.242	0.478	0	40	ACAB	
CCn1nnnc1NCc1ccco1	7601762	KABYZEYUBIIVSH-UHFFFAOYSA-N	193.210	0.898	0	40	ACAB	
O=c1cn[nH]c(NC2CCCCC2)n1	8770577	XKUSEYNIYRUHNC-UHFFFAOYSA-N	194.238	0.910	0	40	ACAB	
C[C@@H]1CCC[C@H](C(N)=O)N1	19483546	HFYKELFWTYUAGF-PHDIDXHHSA-N	142.202	0.002	0	40	ACAB	
CC(C)N1CCN(CC(=O)O)CC1	19735607	ABCKTSYFMNBGKM-UHFFFAOYSA-N	186.255	0.097	0	40	ACAB	in-vitro
NC(=O)N1CCc2cc(N)ccc21	19874870	DTPBNLLSZZKGPM-UHFFFAOYSA-N	177.207	0.710	0	40	ACAB	in-vitro
C1CC(COC2CNC2)C1	20831733	XMBUSTVGQRGXFA-UHFFFAOYSA-N	141.214	0.775	0	40	ACAB	
C[C@H](O)c1cccnc1N	21985760	SHHIJGHJYYFDQH-YFKPBYRVSA-N	138.170	0.717	0	40	ACAB	
Cc1occc1C(=N)N	26898070	CWPVKECFLCWALL-UHFFFAOYSA-N	124.143	0.872	0	40	ACAB	in-vitro
c1cnn2cnnc2c1	32142503	YRACHDVMKITFAZ-UHFFFAOYSA-N	120.115	0.124	0	40	ACAB	
N=c1ccccn1O	34064270	KTPMVZCGIJJWCD-UHFFFAOYSA-N	110.116	0.205	0	40	ACAB	
COC(=O)[C@@H](CC(C)C)NC(N)=O	35151596	GKFBVOCPZHEMAF-ZCFIWIBFSA-N	188.227	0.242	0	40	ACAB	
CNc1ccccc1S(N)(=O)=O	35353358	SWLQHRUYBCULFN-UHFFFAOYSA-N	186.236	0.376	0	40	ACAB	in-vitro
C[C@H](O)COc1ccccc1CN	37698940	NRKBCUWYPHVOOA-QMMMGPOBSA-N	181.235	0.905	0	40	ACAB	in-vitro
N=C(N)NC1=NCCCCC1	40163982	YESREQUQCGRDTC-UHFFFAOYSA-N	154.217	0.442	0	40	ACAB	
COC(=O)c1ccc2c(n1)CC(=O)N2	44712891	QBNGFGHVDXKDNN-UHFFFAOYSA-N	192.174	0.363	0	40	ACAB	
Nc1ncnn1-c1ccncc1	54404557	WFOLSHXLQIAOMZ-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	in-vitro
O[C@H]([C@@H]1CCCNC1)C(F)(F)F	57219150	NKVGSTBMABUXRA-PHDIDXHHSA-N	183.173	0.909	0	40	ACAB	in-vitro
O=c1[nH]nc(-c2ccc(O)cc2)[nH]1	64875262	NAECUDKACBMPDX-UHFFFAOYSA-N	177.163	0.471	0	40	ACAB	
CN1CC[C@H](NCc2ccco2)C1=O	70582909	QFNKDKOFXQFPAJ-VIFPVBQESA-N	194.234	0.600	0	40	ACAB	
Nc1cn(CC(F)(F)F)nc1N	72339723	RRWZEZGPZSDOJF-UHFFFAOYSA-N	180.133	0.610	0	40	ACAB	
CC1(C)CC(N)=CC(=O)N1	75527808	DVDUNFFNIGIZFG-UHFFFAOYSA-N	140.186	0.128	0	40	ACAB	
CC[C@H](N)C(OC)OC	78724272	GFUOIQFPJDKRCI-YFKPBYRVSA-N	133.191	0.343	0	40	ACAB	in-vitro
O=C1C[C@@H]2CCCCN2C1	83255396	GNBXSXWCRFYWBT-ZETCQYMHSA-N	139.198	0.814	0	40	ACAB	
CCN[C@H]1CCC[C@H](N)C1	86401525	YKSQAFCIVANURR-YUMQZZPRSA-N	142.246	0.866	0	40	ACAB	
FCCCOC1CNC1	88025936	BETYDMHNZHWAJT-UHFFFAOYSA-N	133.166	0.334	0	40	ACAB	
NC1=CC=C2OCOC[C@H]2C1	95080305	XKPQEUUUBKGPCX-ZCFIWIBFSA-N	153.181	0.737	0	40	ACAB	
Nc1ccc(C(F)F)[nH]c1=O	95097768	OCDABSPEOSFAOY-UHFFFAOYSA-N	160.123	0.895	0	40	ACAB	
CN(C)C(=O)SCCO	104505451	GNQGRYVIDSMWJL-UHFFFAOYSA-N	149.215	0.394	0	40	ACAB	
C[C@H](NN)c1cccn1C	104558855	AKUKFNJTHDGNLR-LURJTMIESA-N	139.202	0.549	0	40	ACAB	
Cc1nc(C)n(C)c1N	104830345	LACODAPPNBTQMG-UHFFFAOYSA-N	125.175	0.619	0	40	ACAB	
O=C1CCCN1C1CCC(O)CC1	107129659	JQQONDVCJKOBDE-UHFFFAOYSA-N	183.251	0.912	0	40	ACAB	in-vitro
OC[C@H]1CCNC[C@H]1C(F)(F)F	199714788	MRSVGXPIIQONNY-PHDIDXHHSA-N	183.173	0.767	0	40	ACAB	
CC(=N)S[C@@H]1CCS(=O)(=O)C1	217376265	PPKGEBMPQLJCKF-ZCFIWIBFSA-N	193.293	0.904	0	40	ACAB	
CC1(C)[C@@H](N)CCC[C@@H]1N	242677145	TUFBBHLEPHARON-BQBZGAKWSA-N	142.246	0.851	0	40	ACAB	
C[C@]1(CO)CCN2CCC[C@H]21	254286881	ODVSMRXEYCFOJW-DTWKUNHWSA-N	155.241	0.853	0	40	ACAB	
COC(=O)C12C3C4C1C1C2C3C41CF	329780308	ANTWQWIWZROLBO-UHFFFAOYSA-N	194.205	0.867	0	40	ACAB	
C[C@H]1C(=O)N=C2C=CC=CN2C1=O	226762	BZPOYQDDCPEVOZ-LURJTMIESA-N	176.175	0.473	0	40	ACAB	
CNC[C@@H](O)CN1CCC(C)CC1	1295996	NCVNCVPNGDRJKL-SNVBAGLBSA-N	186.299	0.299	0	40	ACAB	
O=C1N[C@H](O)c2cccc(F)c2O1	1579860	AYKIXHPWJJDOKU-SSDOTTSWSA-N	183.138	0.919	0	40	ACAB	
CC[C@@H]1CCC[C@@]1(N)C(=O)O	1665152	VFTCZGKOTNJNAW-SVRRBLITSA-N	157.213	0.979	0	40	ACAB	
O=P(O)(O)CN1CCCCCC1	3096038	NTHGSJJDTIDTIU-UHFFFAOYSA-N	193.183	0.998	0	40	ACAB	
N=C1N=C(N)SCS1	5624795	GZSWSZUZJFCFHF-UHFFFAOYSA-N	147.228	0.673	0	40	ACAB	
C[C@@H]1NC(=O)O[C@H]1C	6066881	DXRZFYKVFKAPCE-IMJSIDKUSA-N	115.132	0.503	0	40	ACAB	in-vitro
CCCCc1c(O)nc[nH]c1=O	12654397	HRZKELYGCGVSLJ-UHFFFAOYSA-N	168.196	0.818	0	40	ACAB	
COCCN(C)C	15119417	HMVFITKXZCNKSS-UHFFFAOYSA-N	103.165	0.194	0	40	ACAB	
O=C1CCCN(C2CC2)C1	18880722	PBAZGNIGXUXWPD-UHFFFAOYSA-N	139.198	0.814	0	40	ACAB	
CN1CCN[C@H]2CCCC[C@@H]21	19365562	YKNDCKWOYKGTBO-IUCAKERBSA-N	154.257	0.833	0	40	ACAB	
COC(=O)CCNC(C)C	19736919	CDMLINZNKOVCCN-UHFFFAOYSA-N	145.202	0.548	0	40	ACAB	in-vitro
CN1C[C@@H]2CCC[C@H](C1)C2=O	32194854	PTVMGIXBAOSAGF-OCAPTIKFSA-N	153.225	0.917	0	40	ACAB	in-vitro
CC(=O)S[C@H]1CNC(=O)C1	34301325	RCGMCMAJECIOHO-RXMQYKEDSA-N	159.210	0.155	0	40	ACAB	
CNC(=O)c1ccc(C(=O)O)cn1	34494119	BQQJATHOMQIZIW-UHFFFAOYSA-N	180.163	0.139	0	40	ACAB	in-vitro
CC(C)[C@@]1(C)CC(=O)NC1=O	34958944	CPSVAKDWPALSSR-MRVPVSSYSA-N	155.197	0.695	0	40	ACAB	in-vitro
CN(C)C(=O)c1cccc(N)c1O	35079560	VLLMILLTHUWJHA-UHFFFAOYSA-N	180.207	0.676	0	40	ACAB	
CC[C@@H](N)C(=O)N(C)Cc1ccco1	36871720	KESOUVLTWJENSJ-SECBINFHSA-N	196.250	0.975	0	40	ACAB	
c1noc([C@H]2CCCN2)n1	40454065	ANLVMPLXUXEQBJ-RXMQYKEDSA-N	139.158	0.494	0	40	ACAB	
CC(C)CC(=O)O[C@@H]1CCNC1	42769151	IYOSFGJBPQDELE-MRVPVSSYSA-N	171.240	0.938	0	40	ACAB	
CCn1cc(CN2CC[C@H](N)C2)cn1	50541312	DUQUKRBMJMTETR-JTQLQIEISA-N	194.282	0.436	0	40	ACAB	
C1CC(O[C@@H]2CCOC2)CCN1	69606711	XPPIANJSURIDNT-SECBINFHSA-N	171.240	0.544	0	40	ACAB	in-vitro
N[C@H]1CCCN(CC(F)(F)F)C1=O	70062168	OVZICQHZJDXMHT-YFKPBYRVSA-N	196.172	0.498	0	40	ACAB	
C[C@H](N)C(=O)N[C@@H](C)c1nccs1	70634131	PLWQFCGVNGSLPA-WDSKDSINSA-N	199.279	0.668	0	40	ACAB	
C[C@@H](CC(=O)N(C)C)[C@H]1CCCN1	72208198	HTTJYNJAVWVPCE-DTWKUNHWSA-N	184.283	0.853	0	40	ACAB	
Cc1cc(N)ncc1CCO	72223094	BKAMABBHXGGZDV-UHFFFAOYSA-N	152.197	0.507	0	40	ACAB	
COc1nc(OC)c(C=O)c(OC)n1	75600255	DHIFNZLPRSJXST-UHFFFAOYSA-N	198.178	0.315	0	40	ACAB	
CCOC(=O)C[C@@H](C)CN	80574780	WDSJSQKWRWJLCD-ZCFIWIBFSA-N	145.202	0.534	0	40	ACAB	in-vitro
O=C(O)[C@@H]1Cc2cn[nH]c2C1	82407853	ZFXGXZDJEMDXPJ-SCSAIBSYSA-N	152.153	0.209	0	40	ACAB	
COc1cc(=O)n(C)cc1C(=O)O	83275190	MQYMFMHHYQPGJL-UHFFFAOYSA-N	183.163	0.092	0	40	ACAB	
OCCNCc1cccnc1Cl	83341241	NJXJFNLZGBNACW-UHFFFAOYSA-N	186.642	0.817	0	40	ACAB	
CN(C)C1(C)CCNCC1	95627265	KAFVUPUKCZHWJJ-UHFFFAOYSA-N	142.246	0.690	0	40	ACAB	
CCO[C@@H]1C[C@@H](N)[C@@H]1OC	95828989	LYTAJHREUJLHGP-QYNIQEEDSA-N	145.202	0.138	0	40	ACAB	in-vitro
Nc1nc(S)nc(C(F)(F)F)n1	96347468	LOZNIUZQRBUWRA-UHFFFAOYSA-N	196.157	0.761	0	40	ACAB	
CCn1cc2c(n1)CCNC2	96510406	JZKZDGHAZCVDBU-UHFFFAOYSA-N	151.213	0.549	0	40	ACAB	
COC(=O)[C@@H](Cc1cnc[nH]1)N(C)C	98091931	CDIYETQVUKDKFP-MRVPVSSYSA-N	197.238	0.055	0	40	ACAB	
O=C1NCC12CCCC2	104618583	GJEZPIAPRYPIKJ-UHFFFAOYSA-N	125.171	0.677	0	40	ACAB	
COCc1n[nH]cc1C(=O)OC	113677178	HDKYHCGUBVWJHC-UHFFFAOYSA-N	170.168	0.343	0	40	ACAB	
COC1(OC)CC(C(C)=O)C1	201493296	RYTGCGUCXZPNJE-UHFFFAOYSA-N	158.197	0.975	0	40	ACAB	
Cc1ccnc2c(C=O)cnn12	238474907	REKGUJUNZZAFAC-UHFFFAOYSA-N	161.164	0.850	0	40	ACAB	
CCOC(=O)[C@H](F)C1CNC1	238855639	SHSWYKLRJCDXCD-ZCFIWIBFSA-N	161.176	0.107	0	40	ACAB	in-vitro
CON(C)C(=O)[C@@H]1CC(C)(C)CO1	256053511	RSKGHHCVMCKDIV-ZETCQYMHSA-N	187.239	0.821	0	40	ACAB	
CN1CCN[C@H](C2CCOCC2)C1	259100976	FATCJPPFSUPCOH-JTQLQIEISA-N	184.283	0.317	0	40	ACAB	
COC(=O)Cc1cncc(C=O)c1O	263615370	CANOKASEJCUAFM-UHFFFAOYSA-N	195.174	0.315	0	40	ACAB	
COC1(OC)CCC[C@@H]1CO	618255071	HYOFBSOAIPUTKF-SSDOTTSWSA-N	160.213	0.768	0	40	ACAB	
N[C@H](C(=O)O)C1CC(F)C1	953071511	FTRSGBDURNGJFQ-YCXLAJEKSA-N	147.149	0.146	0	40	ACAB	
COC(=O)C12CCN(CC1)C2	3967	NHXCMSNCBQRPFQ-UHFFFAOYSA-N	155.197	0.255	0	40	ACAB	
CCOC(=O)C1=C(C)NC(=O)CC1	139662	XGEZXMADLSVPPY-UHFFFAOYSA-N	183.207	0.734	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](C)C1(OC)OC	1585173	BXIKLYHPKXOHRI-RNFRBKRXSA-N	188.223	0.805	0	40	ACAB	
Cc1nonc1C	1680372	JKJSZGJVBAWEFB-UHFFFAOYSA-N	98.105	0.686	0	40	ACAB	in-vitro
CC(C)[C@H](N(C)C)P(=O)(O)O	1720883	WIHYBMPHJTUTFB-ZCFIWIBFSA-N	181.172	0.708	0	40	ACAB	
Nn1cc(-c2ccccc2)nn1	3190882	NBWJADJGFOTPOK-UHFFFAOYSA-N	160.180	0.659	0	40	ACAB	
C[C@]1(C(=O)O)CC12C[C@]2(C)C(=O)O	4728619	KBRFBMYJZWMKBM-ZAZKALAHSA-N	184.191	0.962	0	40	ACAB	
O=[P@@H](O)c1ccccn1	5594562	LKUQAJGLOJMJBS-UHFFFAOYSA-N	143.082	0.174	0	40	ACAB	
CCC[C@H](C)[C@@H](N)C(=O)O	13355125	KWSUGULOZFMUDH-NTSWFWBYSA-N	145.202	0.835	0	40	ACAB	in-vitro
COc1ccc(C[C@](C)(O)CN)cc1	19684367	RKOKSYFLYXHTKS-NSHDSACASA-N	195.262	0.947	0	40	ACAB	
COCCn1nc(C)c(N)c1C	19869454	OJFKWBPHMXLALP-UHFFFAOYSA-N	169.228	0.729	0	40	ACAB	
COc1cccc([C@@H](O)CN)c1OC	21949537	XZVQQUOJVHRFOX-QMMMGPOBSA-N	197.234	0.696	0	40	ACAB	
NC[C@H]1C[C@@]1(C(=O)O)c1ccccc1	26987298	RKFHJXBVMPGLRG-MWLCHTKSSA-N	191.230	0.988	0	40	ACAB	in-vitro
COC(=O)C(=O)Cc1ccco1	32006485	XUGGGLDQVCUNBJ-UHFFFAOYSA-N	168.148	0.564	0	40	ACAB	
CN[C@H]1CCC[C@H]1O	37689581	YAEYCYRQJINORB-NTSWFWBYSA-N	115.176	0.119	0	40	ACAB	
O[C@@H]1CCCN2CCCC[C@H]12	39206691	MTVNMVKUNMOINI-RKDXNWHRSA-N	155.241	0.996	0	40	ACAB	
C/C=C\CN	39252775	QFUSOYKIDBRREL-IHWYPQMZSA-N	71.123	0.521	0	40	ACAB	
COCCN(C)C[C@H]1CCCN1	42460230	RNVVBOHNENATDV-SECBINFHSA-N	172.272	0.317	0	40	ACAB	in-vitro
NCc1nncn1C1CCCC1	54526452	RPVDDSILTWOBOK-UHFFFAOYSA-N	166.228	0.852	0	40	ACAB	
CC[C@H](C)NC(=O)COC	70236056	RTVMKKOLHQAOOG-LURJTMIESA-N	145.202	0.548	0	40	ACAB	
CNCc1cnc(O)cc1C	72223770	JVHOQEVVXONJBN-UHFFFAOYSA-N	152.197	0.815	0	40	ACAB	
CN1CC(=O)Nc2cnccc21	74941885	PVGBQFCLXSGAHK-UHFFFAOYSA-N	163.180	0.470	0	40	ACAB	in-vitro
Cn1nc(O)c2cc(N)ccc21	76191381	PZCNZZIAHFPXHZ-UHFFFAOYSA-N	163.180	0.861	0	40	ACAB	
O=CNc1ccc2c(c1)OCO2	82164234	SHZVFELFDIDUHB-UHFFFAOYSA-N	165.148	0.984	0	40	ACAB	in-vitro
CN1CCNC[C@H]1C(C)(C)C	82845671	ZKUOKKDZVODPCK-QMMMGPOBSA-N	156.273	0.936	0	40	ACAB	
C[C@@H]1NCCC[C@@H]1CO	84237492	DAAYDZZFCLQTFA-NKWVEPMBSA-N	129.203	0.367	0	40	ACAB	in-vitro
Cc1nn(CCF)cc1C(=O)O	87776026	WLEPOVNNQDFFRQ-UHFFFAOYSA-N	172.159	0.859	0	40	ACAB	
CCNC(C)(C)C(=O)OC	95619264	ACISHZXZCPQMOS-UHFFFAOYSA-N	145.202	0.548	0	40	ACAB	
COCCNc1nn(C)cc1N	95836699	PZQZTXNQJOMMLI-UHFFFAOYSA-N	170.216	0.061	0	40	ACAB	
C[C@H]1C[C@]1(CN)[C@@H](C)O	96527078	DKSJVOCBDQPCEE-RRKCRQDMSA-N	129.203	0.352	0	40	ACAB	
N[C@@H]1C[C@H]2OCCC[C@H]12	102203832	VYQRMUFYXHFYSF-FSDSQADBSA-N	127.187	0.513	0	40	ACAB	in-vitro
CSC[C@@H](C)NN	104560980	ZKLZOKIAGQHBPA-SCSAIBSYSA-N	120.221	0.201	0	40	ACAB	
N[C@@H]1C[C@H]1[C@H]1CCOC1	108022141	MUNGNKIPLVDROV-LYFYHCNISA-N	127.187	0.370	0	40	ACAB	
C[C@H]1[C@H]2CNC[C@@H](C2)CN1C	216534271	ZOZTXSUKLSCEGM-DJLDLDEBSA-N	154.257	0.546	0	40	ACAB	
Cc1nnc2c(N3CCC3)nccn12	222536682	JKRFOPFXDIFNRK-UHFFFAOYSA-N	189.222	0.643	0	40	ACAB	
CN1C(=O)C[C@H]2C[C@H](C(=O)O)[C@H]1C2	252499633	SDCMXEIQUZFUBN-LYFYHCNISA-N	183.207	0.328	0	40	ACAB	
O=C(O)c1cccoc1=O	334408	JZLDUSDULLYAGM-UHFFFAOYSA-N	140.094	0.338	0	40	ACAB	
CN(C)CCC(=O)C1CC1	1651875	QPLWVAAWUVMODW-UHFFFAOYSA-N	141.214	0.917	0	40	ACAB	
CC(=N)NC#N	3172509	KKZFHAKALPLYLL-UHFFFAOYSA-N	83.094	0.054	0	40	ACAB	
NC(=O)[C@@H]1CC(=O)OC12CCCC2	4593690	VTTZFQNTTODYDN-LURJTMIESA-N	183.207	0.348	0	40	ACAB	
COc1nc2sccn2c1CO	12505569	KAFZURQKDNMDPC-UHFFFAOYSA-N	184.220	0.897	0	40	ACAB	
O=C(NCC1CC1)c1cnccn1	12982628	KVIXLMIAWCGARI-UHFFFAOYSA-N	177.207	0.616	0	40	ACAB	
CCNCCCNC[C@@H]1CCCO1	19736968	NDUDEOIPHQIRSQ-JTQLQIEISA-N	186.299	0.755	0	40	ACAB	
N[C@@H]1CCN(Cc2cccnc2)C1	19796075	IILGAEIUCGHFMZ-SNVBAGLBSA-N	177.251	0.615	0	40	ACAB	
Cc1ccc(=O)n(CCC(=O)O)n1	20417926	XXSVPOJWRLVNLN-UHFFFAOYSA-N	182.179	0.026	0	40	ACAB	
N[C@H](CSc1ccncc1)C(=O)O	20744410	WPLFLSIMHPGXJO-SSDOTTSWSA-N	198.247	0.586	0	40	ACAB	
COC1(C)OCCO1	21982677	CFWJJSGESLDGKF-UHFFFAOYSA-N	118.132	0.353	0	40	ACAB	in-vitro
CN(C)[C@@H](CN)c1cccn1C	26510968	LZCLIFBUFGFUEP-VIFPVBQESA-N	167.256	0.587	0	40	ACAB	
CCOC(=O)c1nc2ccccn2n1	33808161	CCEWYZJHYQITGS-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	in-vitro
COc1ccncc1NN	34260166	VSTJBEBZZRAUDL-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
COCc1cc(C(N)=O)ccc1OC	34925249	UHVBCNNTACOPDM-UHFFFAOYSA-N	195.218	0.941	0	40	ACAB	
CCOCCn1cc(N)cn1	35358966	CPKFOPJUIUPIMM-UHFFFAOYSA-N	155.201	0.502	0	40	ACAB	
CCNc1ccc(C(=O)O)nn1	37461841	JCMSODKWJRJTFR-UHFFFAOYSA-N	167.168	0.607	0	40	ACAB	
N[C@@H]1CCN(Cc2ccccc2)C1=O	38284276	PYQJCASYSZKDLN-SNVBAGLBSA-N	190.246	0.746	0	40	ACAB	in-vitro
CN(C)c1cc(N)ncn1	39054511	NAEUTEMXFHEUJC-UHFFFAOYSA-N	138.174	0.125	0	40	ACAB	in-vitro
COc1noc(C)c1C(=O)O	39113003	PUCUWCUQCVUKHY-UHFFFAOYSA-N	157.125	0.690	0	40	ACAB	
CO[C@H]1CCNC[C@@H]1C	66354184	IANZRNIJJWLDGA-BQBZGAKWSA-N	129.203	0.631	0	40	ACAB	in-vitro
CS(=O)(=O)c1ncccc1C=O	71789003	KVLNNEJGGWIDKO-UHFFFAOYSA-N	185.204	0.298	0	40	ACAB	
NCc1cccc(O)c1F	79057780	RFPOIMUJGPWEHA-UHFFFAOYSA-N	141.145	0.990	0	40	ACAB	in-vitro
CCN(CCO)C1CCN(C)CC1	79405954	NENXBJNSSMGUKE-UHFFFAOYSA-N	186.299	0.395	0	40	ACAB	
O=C(O)c1cn2c(n1)CCC2	82407826	TZQODINQTUHDGU-UHFFFAOYSA-N	152.153	0.528	0	40	ACAB	
O[C@@H]1CCN[C@@H]1C1CC1	82411289	CUMSCVAHIQHFDQ-RNFRBKRXSA-N	127.187	0.119	0	40	ACAB	
CC[C@@H]1NCCN(CC)C1=O	82476974	PAJMMWJDTTVBSJ-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	in-vitro
NCc1ccc2nc(C(=O)O)cn2c1	91692488	KPWXFDYXYUQFNY-UHFFFAOYSA-N	191.190	0.491	0	40	ACAB	
N[C@H]1CCC12COC2	95831344	XRGAQQLNEBFEIS-YFKPBYRVSA-N	113.160	0.124	0	40	ACAB	
CCCc1c[nH]nc1N	95924195	PLIAITMRGNSLTO-UHFFFAOYSA-N	125.175	0.944	0	40	ACAB	
CSc1nc2[nH]c(C)cc(=O)n2n1	100137519	DITIBSDLGMCMTP-UHFFFAOYSA-N	196.235	0.448	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CC(=O)[C@@H]1C2	102963839	RUOYCLYBCGDWPG-PBXRRBTRSA-N	154.165	0.686	0	40	ACAB	
O[C@H]1C[C@@H]2[C@H]3C[C@@H]4[C@@H]([C@@H]13)[C@@H]42	104043236	IKWYOOBSVGMXEE-YVRYLLMOSA-N	136.194	0.879	0	40	ACAB	
O[C@@H]1/C=C/CCOCC1	105026765	BOCDWSBKZLNSTQ-RCYFRSRISA-N	128.171	0.714	0	40	ACAB	
F[C@@H]1CNCC12CC2	107260796	XEIDPQMPQCWEAG-RXMQYKEDSA-N	115.151	0.708	0	40	ACAB	
Nc1cccn2nccc12	107323833	OGXWKAPKKLJNMT-UHFFFAOYSA-N	133.154	0.917	0	40	ACAB	in-vitro
CCC(CO)([C@H](C)O)[C@H](C)O	140975746	WPMRVCNJBBUFFV-BQBZGAKWSA-N	162.229	0.137	0	40	ACAB	
Cc1nccnc1N1CCOCC1	146150164	HQFZUXDIKLRNKL-UHFFFAOYSA-N	179.223	0.622	0	40	ACAB	
N[C@H]1CCNC[C@H]1C(F)(F)F	211401120	GBIFNTCMJZGUTC-UHNVWZDZSA-N	168.162	0.486	0	40	ACAB	
NC(=S)c1ncn2ccccc12	225744643	DOVVHWWOTGJQRJ-UHFFFAOYSA-N	177.232	0.969	0	40	ACAB	
CC1=C[C@H]2NC(C(=O)O)=C[C@H]2O1	228960860	GDOYPTVVDMQIOD-IYSWYEEDSA-N	167.164	0.229	0	40	ACAB	
O=C(O)C1=N[C@@H]2CCOC[C@@H]2S1	238701727	LYGGIBPKYXRWAL-UHNVWZDZSA-N	187.220	0.374	0	40	ACAB	
C1OCc2nonc2CO1	409018881	XWKXEHSXFLYHEB-UHFFFAOYSA-N	142.114	0.074	0	40	ACAB	
O=C(O)C1CC2(CCC2=O)C1	498035854	MJGJARTVASCQHP-UHFFFAOYSA-N	154.165	0.830	0	40	ACAB	
O=C1CCOC[C@@H]1OC(F)F	606248138	DINMKMRRJVTLAY-YFKPBYRVSA-N	166.123	0.584	0	40	ACAB	
CC(=O)N(C)C12CC(N)(C1)C2	953027140	HFGAFPSJOWSEJX-UHFFFAOYSA-N	154.213	0.099	0	40	ACAB	
NC(=O)OC[C@@H](O)c1ccccc1	725	OCSOHUROTFFTFO-MRVPVSSYSA-N	181.191	0.815	0	40	ACAB	in-man
CNC(=O)n1c(=O)oc2ccccc21	507239	YREJUPNOBLMIJN-UHFFFAOYSA-N	192.174	0.782	0	40	ACAB	
CN(C)C[C@]12C=C[C@](C)(C[C@H](O)C1)O2	3851618	JLNGINVVRZJOQY-AXFHLTTASA-N	197.278	0.787	0	40	ACAB	
CC(=O)CC(=O)N1CCCC1=O	5202900	QNXHIIPZNDHXHS-UHFFFAOYSA-N	169.180	0.115	0	40	ACAB	
COC(=O)C[C@@H]1CCCO1	6658149	XLMRNEKONLWKAP-LURJTMIESA-N	144.170	0.729	0	40	ACAB	
COC(=O)c1ccc(C(=O)O)[nH]1	14684356	RSCFOPAKJCCZNX-UHFFFAOYSA-N	169.136	0.500	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]1F	15442310	OGSXKPYGEILMIG-WHFBIAKZSA-N	132.134	0.908	0	40	ACAB	
NC(=O)[C@@](F)(Cl)C(F)(F)F	16159132	UMFJSFJYSGJYFW-REOHCLBHSA-N	179.500	0.939	0	40	ACAB	
O=C(O)CCOCC1CC1	19870468	DBHJVWKLRYOYFI-UHFFFAOYSA-N	144.170	0.888	0	40	ACAB	in-vitro
CC(C)C(=O)N(C)CC(=O)O	20281977	OUZLKVNNBZFQRE-UHFFFAOYSA-N	159.185	0.185	0	40	ACAB	in-vitro
C[n+]1ccn(C(=O)N2CCCC2)c1	20283527	PODWMXCHDRZEPN-UHFFFAOYSA-N	180.231	0.377	0	40	ACAB	
NC(=O)CNC1CCCC1	22150266	JTBBPRCNRPLJRX-UHFFFAOYSA-N	142.202	0.004	0	40	ACAB	in-vitro
Nc1cccc(C(=O)NCC(=O)O)c1	25985875	BPHIOAMLFZIGML-UHFFFAOYSA-N	194.190	0.083	0	40	ACAB	
Cn1cccc1CN1CCOCC1	31623570	ZPPCOAPTXYJLTG-UHFFFAOYSA-N	180.251	0.857	0	40	ACAB	
CNC[C@@H](O)c1cccnc1	32005699	ZMNPYUZBXUXOLC-MRVPVSSYSA-N	152.197	0.334	0	40	ACAB	
NCc1ccc(CC(N)=O)cc1	34568492	YPYSQDYLCWIDNJ-UHFFFAOYSA-N	164.208	0.173	0	40	ACAB	in-vitro
C[C@@](N)(CN)C1CC1	35676908	JXECWUINHWCLRW-ZCFIWIBFSA-N	114.192	0.073	0	40	ACAB	in-vitro
Cc1ccc([C@@H](N)CN)cc1	35677077	AQZSWECURAKYOG-VIFPVBQESA-N	150.225	0.954	0	40	ACAB	
NC[C@H]1CN2CCC1CC2	37245638	NLSCFLSNWRVGLP-QMMMGPOBSA-N	140.230	0.287	0	40	ACAB	in-vitro
CC1(C)C[C@H](N)C[C@H](O)C1	38915905	VPTMLCZYRTULJD-RQJHMYQMSA-N	143.230	0.885	0	40	ACAB	
COC(=O)[C@H]1c2ccccc2C[C@@H]1N	39083682	MMHFVBZUVMSBLR-UWVGGRQHSA-N	191.230	0.827	0	40	ACAB	
O=C(O)COc1cccnc1C(=O)O	39090621	IKCORABULSSLIF-UHFFFAOYSA-N	197.146	0.243	0	40	ACAB	
CCCCC[C@H](O)[C@@H](O)C(=O)O	39233634	HSOWPFQKRRJHNS-NKWVEPMBSA-N	176.212	0.373	0	40	ACAB	biogenic,in-vitro
COCCCCN(C)C	39398633	ZNPJKSCIHJSEQZ-UHFFFAOYSA-N	131.219	0.975	0	40	ACAB	
N[C@H](CCO)C1CCCC1	44233919	PBBDEJVQHJRNTA-MRVPVSSYSA-N	143.230	0.886	0	40	ACAB	
Clc1ccc(O[C@@H]2CCNC2)nn1	51868142	TZPFIKKHTSRKTH-ZCFIWIBFSA-N	199.641	0.871	0	40	ACAB	
CC(C)n1cnnc1CO	72226810	BEMLGBYLMKCOBL-UHFFFAOYSA-N	141.174	0.351	0	40	ACAB	
NC[C@@H]1CCOC2(COC2)C1	74342355	ZBKCCNUGWLCSMP-SSDOTTSWSA-N	157.213	0.141	0	40	ACAB	
OCC[C@@H]1CSCCN1	74941968	BHJAZJAQOKJLHS-ZCFIWIBFSA-N	147.243	0.074	0	40	ACAB	in-vitro
CCNC(=O)[C@H]1CCCCCN1	80992992	REUDKPPIWYRIST-MRVPVSSYSA-N	170.256	0.655	0	40	ACAB	
CN1CCOCC12CCNCC2	82400901	YPLWOXFRHILHDW-UHFFFAOYSA-N	170.256	0.071	0	40	ACAB	
CN1CC[C@](C(=O)O)(C(F)(F)F)C1	82557271	YCYUVEPWNGWDMF-LURJTMIESA-N	197.156	0.955	0	40	ACAB	
N=C(N)c1cc(F)c(N)c(F)c1	88125031	OPOIFFUOOSHNHD-UHFFFAOYSA-N	171.150	0.831	0	40	ACAB	
C[C@H](C(=O)C1CC1)S(C)(=O)=O	96518002	SSBUZQNZRGMHPJ-RXMQYKEDSA-N	176.237	0.399	0	40	ACAB	
N[C@@H]1C[C@@H]2C[C@H]1[C@H](C(=O)O)C2	225505198	FDKRNUDLJGQKFB-XZBKPIIZSA-N	155.197	0.444	0	40	ACAB	
CCOC(=O)C1CC(OCCO)C1	575440856	PBTAZSBCDDQGLL-UHFFFAOYSA-N	188.223	0.337	0	40	ACAB	
NCC1(O)CC(F)(F)C1	616569510	UQUAYYRNBWNXNX-UHFFFAOYSA-N	137.129	0.105	0	40	ACAB	
CSc1cc(N)nc(N)n1	399488	LTROKMZJOJZVBF-UHFFFAOYSA-N	156.214	0.363	0	40	ACAB	
CCC(=O)OCCOC(=O)CC	1648295	UMNVUZRZKPVECS-UHFFFAOYSA-N	174.196	0.893	0	40	ACAB	
Oc1cc(N2CC2)c(O)cc1N1CC1	1666671	XPZMWTZEBALMMC-UHFFFAOYSA-N	192.218	0.738	0	40	ACAB	
CCOC(=O)[C@@H]1CCCN1C	4804088	FBTUOHOLPTXSPX-ZETCQYMHSA-N	157.213	0.644	0	40	ACAB	
CCOCc1cn[nH]n1	5502177	ZVLQPGIJGVEITJ-UHFFFAOYSA-N	127.147	0.341	0	40	ACAB	
CC1=CC(=O)N2CCN=C2S1	5573001	ZGZCSNRCXIWDDJ-UHFFFAOYSA-N	168.221	0.835	0	40	ACAB	
N[C@@H]1CCC[C@H]2CC[C@@H](N)[C@@H]21	5600469	FPLBMCXCWOLOGR-KDXUFGMBSA-N	154.257	0.851	0	40	ACAB	
C[C@@H]1C=CCS1(=O)=O	5735541	GQKSMJWYXJEVRA-RXMQYKEDSA-N	132.184	0.360	0	40	ACAB	
CC(=O)N[C@@H](C(=O)NC1CC1)C(C)C	6938275	ZARIUTZGFVQHRV-SECBINFHSA-N	198.266	0.426	0	40	ACAB	
C[C@@](O)(CN)c1cccs1	11803494	ZJJKSRKFQJJIKJ-SSDOTTSWSA-N	157.238	0.914	0	40	ACAB	in-vitro
CC[C@H](N)C(=O)N1CCCCC1	13529527	ZCICKIPNYNVXMI-QMMMGPOBSA-N	170.256	0.736	0	40	ACAB	
Cn1c(-c2ccccc2)n[nH]c1=O	26668471	OKFGHQWHWBSJHA-UHFFFAOYSA-N	175.191	0.775	0	40	ACAB	
CC[C@H]1CNC(=O)N1	34027299	MZPOVKMGAUDNQF-BYPYZUCNSA-N	114.148	0.078	0	40	ACAB	
CCCc1c[nH]c(=O)[nH]1	34588928	XVRUDUVVABJXSC-UHFFFAOYSA-N	126.159	0.656	0	40	ACAB	
O=C1NC(=O)[C@@H]2C3CCC(CC3)[C@@H]12	34593187	GZCMBOIXKWSTSJ-DWYQZRHDSA-N	179.219	0.695	0	40	ACAB	
Cc1cnn(C)c(=O)c1	38886491	YYMGSACPTAPTGY-UHFFFAOYSA-N	124.143	0.089	0	40	ACAB	
COC(=O)c1cc(OC)cc(N)c1O	43827665	NTVKQJJOZHOPBI-UHFFFAOYSA-N	197.190	0.770	0	40	ACAB	
OCC1CCN(C[C@H]2CCCO2)CC1	47958841	RXSXHLCAGDJMPF-LLVKDONJSA-N	199.294	0.870	0	40	ACAB	
CC(C)c1nn[nH]c1C(=O)O	50224996	WSKQPJMEHUFYME-UHFFFAOYSA-N	155.157	0.626	0	40	ACAB	
CCn1ncnc1[C@@H]1CCCN1	54498968	QEBHLIZVNCQTOD-ZETCQYMHSA-N	166.228	0.723	0	40	ACAB	
NCc1nnc(Cc2ccccc2)[nH]1	61843811	DUVFXGFUKBGGRF-UHFFFAOYSA-N	188.234	0.854	0	40	ACAB	
CCN(CC)CCOC1CNC1	62809893	REJPPJAGYJYICY-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	in-vitro
CCc1c(N)nc(C(C)(C)N)[nH]c1=O	71859347	GXNBLXWVSXRWPX-UHFFFAOYSA-N	196.254	0.108	0	40	ACAB	
C[C@H](C(=N)N)C1CC1	72209836	QTAHMYBLQCCJSD-BYPYZUCNSA-N	112.176	0.968	0	40	ACAB	in-vitro
CCc1cc(C=O)n(CCOC)n1	72219964	ZNGNWXZZDVWKQU-UHFFFAOYSA-N	182.223	0.904	0	40	ACAB	
Cn1cc([C@H]2CNCCO2)cn1	72295120	KSBIDPYAPFHSRG-MRVPVSSYSA-N	167.212	0.081	0	40	ACAB	in-vitro
CC[C@H](N)CO[C@@H](C)C(=O)O	74496175	LRZDHSWZGFNJCA-WDSKDSINSA-N	161.201	0.213	0	40	ACAB	
Cc1c[nH]c(CC(=O)O)n1	82410357	TXOZDSSNPJVBHO-UHFFFAOYSA-N	140.142	0.345	0	40	ACAB	
Cn1ccnc1[C@H](N)[C@@H]1CCCOC1	83721225	YJGBLCPKNZBEPP-RKDXNWHRSA-N	195.266	0.847	0	40	ACAB	
c1csc(N2C[C@@H]3CNC[C@@H]3C2)n1	88287396	NHVKJXZNCUGPOF-OCAPTIKFSA-N	195.291	0.799	0	40	ACAB	
CCc1ccnnc1N	91366093	FFJICSHBUIEYOT-UHFFFAOYSA-N	123.159	0.621	0	40	ACAB	in-vitro
CN(C)[C@H]1CCCC[C@H]1N	95079629	FRDZGSBXKJXGNR-SFYZADRCSA-N	142.246	0.818	0	40	ACAB	in-vitro
COc1cc(CNN)cc(OC)c1O	96125838	NRRPLFULOPVXKA-UHFFFAOYSA-N	198.222	0.373	0	40	ACAB	
CCOC(=O)c1cc2nccn2cn1	98095506	SQIRHHKBVBGKOC-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	in-vitro
CCS[C@@H]1CC(=O)[C@@H]2OC[C@@H]1O2	100250918	SGQKKKZRPMGROX-XLPZGREQSA-N	188.248	0.822	0	40	ACAB	
N=C1CC(=O)N=C2SC=NN12	103134586	XPPDIEOLTQURJH-UHFFFAOYSA-N	168.181	0.242	0	40	ACAB	
Cc1c(N)ccnc1CO	104506970	QEJVGEGUZOUHCE-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	
COc1ccc(NN)cc1O	104570080	INZNDVBFDCJSNS-UHFFFAOYSA-N	154.169	0.686	0	40	ACAB	
O[C@H]1CC1(F)F	114498850	BCNZWRRCPMSBMO-REOHCLBHSA-N	94.060	0.386	0	40	ACAB	
CCNC(=O)[C@H](C)[C@H]1CCCCN1	217523776	ADHCVDQYUDYDIB-RKDXNWHRSA-N	184.283	0.901	0	40	ACAB	
CC1(C)C(=O)N[C@]2(C(=O)O)CC[C@H]1C2	225803300	IJPMOMKALGILHQ-QUBYGPBYSA-N	197.234	0.766	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H](CO)C1	230400632	MZSYECJIYVQOQK-KNVOCYPGSA-N	158.197	0.568	0	40	ACAB	
C[C@@H](N)CN1C=N[C@H](C)C1	1574069	LJKJCHLUBRRQCM-RNFRBKRXSA-N	141.218	0.066	0	40	ACAB	
C[C@H](O)CC[C@@H](O)CCCO	1769349	VPJIDASIZYCWGX-YUMQZZPRSA-N	162.229	0.281	0	40	ACAB	
CC[C@H](CC(=O)O)C(=O)O	1845890	RVHOBHMAPRVOLO-SCSAIBSYSA-N	146.142	0.572	0	40	ACAB	
C[C@]12NC(=O)NC(=O)N1CCS2	4946051	MSUGDIFLHSCPNI-LURJTMIESA-N	187.224	0.142	0	40	ACAB	
CCNC(=O)C(=O)NCc1ccco1	6727884	VSQGVCKKKJQUQO-UHFFFAOYSA-N	196.206	0.032	0	40	ACAB	
CCNC(=O)C(=O)NC(C)(C)C	8737460	GKHKPJMRHDOVIE-UHFFFAOYSA-N	172.228	0.037	0	40	ACAB	
CN(C)C(=O)c1ccccn1	12847914	YGGWPDLYLUHWIQ-UHFFFAOYSA-N	150.181	0.783	0	40	ACAB	
C[C@@H]1CN(C)C(=O)N1C	14989375	JJNFHWKVZWAKEB-RXMQYKEDSA-N	128.175	0.372	0	40	ACAB	
O=C1CCN2CCC[C@@H]2C1	18506828	CQTKSBAHMPWPQD-SSDOTTSWSA-N	139.198	0.814	0	40	ACAB	in-vitro
N[C@@H]1CCn2ccnc2C1	18558581	GXBHQCWHAXZEFI-ZCFIWIBFSA-N	137.186	0.157	0	40	ACAB	in-vitro
O=C(O)c1ccnc(OCCO)c1	19870768	ARKXQTFCUAPJQT-UHFFFAOYSA-N	183.163	0.151	0	40	ACAB	
CN(C)C(=O)CNCc1cccnc1	20566708	VNXNHLSVPGCMAW-UHFFFAOYSA-N	193.250	0.259	0	40	ACAB	
CC[C@](C)(C(=O)O)N(C)C	22122762	IFDSFNMOLBXVNC-SSDOTTSWSA-N	145.202	0.801	0	40	ACAB	
CC1(C(=N)N)CC1	26898073	YVODAGKDGITUPJ-UHFFFAOYSA-N	98.149	0.722	0	40	ACAB	in-vitro
CS(=O)(=O)c1cnc(Cl)nc1	34617109	OJBZGBZRCAUPQZ-UHFFFAOYSA-N	192.627	0.534	0	40	ACAB	in-vitro
NC[C@@H](O)CCc1ccccc1	34742689	LUPIFLARJQGECT-JTQLQIEISA-N	165.236	0.939	0	40	ACAB	in-vitro
C[C@@H]1CN(C)[C@H](C)C[C@@H]1NCCO	36908509	BWJLFQKKMQMOMN-BBBLOLIVSA-N	186.299	0.297	0	40	ACAB	
CN[C@@H](CO)c1ccccc1OC	38121263	UKPGTKBKTIVLOH-VIFPVBQESA-N	181.235	0.948	0	40	ACAB	
COC(=O)c1[nH]nc2c(N)cccc12	39083624	DMTABFYHMWUSHD-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	in-vitro
CC(C)N(C#N)C#N	39203433	XNOLJJOGYZKWSF-UHFFFAOYSA-N	109.132	0.659	0	40	ACAB	
OCc1n[nH]cc1Br	44198762	MQZTUEUYKAOHRZ-UHFFFAOYSA-N	177.001	0.665	0	40	ACAB	
CC[C@@H](C)[C@H](O)CC(=O)O	52249195	BFBQYHBRGKIUEG-PHDIDXHHSA-N	146.186	0.868	0	40	ACAB	
C[C@@H](O)C(F)(F)C(=O)O	52266223	CELIJYBWWKQMHE-UWTATZPHSA-N	140.085	0.087	0	40	ACAB	
CN(C)C1=CS(=O)(=O)CC1	54110881	FFLCURFPVULPEL-UHFFFAOYSA-N	161.226	0.208	0	40	ACAB	
NC(=O)C1(C(=O)O)CCCCC1	60118748	JBZXNOYXRHIMNB-UHFFFAOYSA-N	171.196	0.507	0	40	ACAB	
CC1=CC[C@@H]([SH](=O)=O)C=C1	64219780	UYVUDGVQNGFCMP-ZETCQYMHSA-N	158.222	0.873	0	40	ACAB	
CC(=O)Nc1c(C)nn(C)c1C	70223971	IHCULUJACYLIQL-UHFFFAOYSA-N	167.212	0.995	0	40	ACAB	
Cc1noc([C@]2(C)CCCN2)n1	70652810	FLQDPJXNOIAVFY-QMMMGPOBSA-N	167.212	0.977	0	40	ACAB	
Cc1ccncc1NC(=O)[C@@H](C)N	70959191	TUGXQFMYVCOEJX-SSDOTTSWSA-N	179.223	0.676	0	40	ACAB	
Cc1nccnc1OC[C@@H]1CCCN1	72202964	VJLSUZWATAMOER-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
O=C(O)C1CN(c2ncc(F)cn2)C1	72203825	CWWQJGFDOQLIQC-UHFFFAOYSA-N	197.169	0.137	0	40	ACAB	
CCN1CC(=O)CCC1=O	72206807	FACHNCWULSJTGW-UHFFFAOYSA-N	141.170	0.198	0	40	ACAB	
Cn1cccc1-c1noc(CN)n1	73640985	KFWMLIQSHAYTOZ-UHFFFAOYSA-N	178.195	0.534	0	40	ACAB	
Cc1ncc(C(N)=O)c(Cl)n1	77015995	YAIVCESDACWJCS-UHFFFAOYSA-N	171.587	0.537	0	40	ACAB	
OCC1([C@H](O)C2CC2)CC1	79163380	ZHTMTNCJHMWEKK-SSDOTTSWSA-N	142.198	0.530	0	40	ACAB	
Cc1cn2c(n1)C[C@@H](C(=O)O)CC2	82396676	NBENMZXEKNZGRK-ZETCQYMHSA-N	180.207	0.839	0	40	ACAB	
OCCn1cc2c(n1)C[C@H]1CC[C@@H]2N1	96510259	HXZZASSBILMVQW-APPZFPTMSA-N	193.250	0.225	0	40	ACAB	
NCCC(=O)NC1CCSCC1	96523429	YCEIMNPDVHGSRL-UHFFFAOYSA-N	188.296	0.347	0	40	ACAB	
NC[C@@H]1C(=O)Nc2ccccc21	100039713	RPCWYJTZFRGQFH-ZETCQYMHSA-N	162.192	0.681	0	40	ACAB	in-vitro
CCC1=NNC(=O)C1	100153696	AOZOUSZEPXLSLV-UHFFFAOYSA-N	112.132	0.272	0	40	ACAB	in-vitro
CC(N)=C1C(=O)OC(C)(C)OC1=O	100713924	ZPPFOYAYLKJGJW-UHFFFAOYSA-N	185.179	0.055	0	40	ACAB	
N[C@@H]1CC[C@@H]2C[C@H]12	101343787	PVXPMXRWNGMGRF-NGJCXOISSA-N	97.161	0.744	0	40	ACAB	in-vitro
C[S@@](=O)c1cc[nH]c1	104606423	PYPIVZOWVFRWBP-QMMMGPOBSA-N	129.184	0.752	0	40	ACAB	
CC(C)(C)OC(=O)c1nc[nH]n1	115378726	LSYIXLLQSZICMS-UHFFFAOYSA-N	169.184	0.760	0	40	ACAB	
CCOCCNC(=S)NC(C)C	135792132	UPBPGZLYXLWTNB-UHFFFAOYSA-N	190.312	0.895	0	40	ACAB	
COC(=O)C[C@H]1C[C@H](O)C1(C)C	196116514	QCCZUZKJPLGYCO-RQJHMYQMSA-N	172.224	0.957	0	40	ACAB	
Cc1nc2cc(=O)nc(C)n2nc1C	223830965	FUKJYZMIVSRYAP-UHFFFAOYSA-N	190.206	0.410	0	40	ACAB	
C1C[C@H]2[C@@H](C1)NCCN2C1CC1	225717303	IUDYSYMQKMITLB-ZJUUUORDSA-N	166.268	0.975	0	40	ACAB	
C[C@@H]1CC[C@]2(CCOC[C@@H]2N)O1	242495811	GRBIEJGMQKXEEI-HRDYMLBCSA-N	171.240	0.672	0	40	ACAB	
NCC12CCC(CO)(C1)C2	306145455	FTHOSRJVEDBTHT-UHFFFAOYSA-N	141.214	0.498	0	40	ACAB	
Cn1cnnc1Sc1ncccn1	306374308	KWYVVDZTZCELAU-UHFFFAOYSA-N	193.235	0.756	0	40	ACAB	
CCn1ncc2c1CC[C@H](C(N)=O)C2	575423560	GKORKXJMPARGIH-ZETCQYMHSA-N	193.250	0.493	0	40	ACAB	
Cc1ccc(O[C@H]2CCOC2)nn1	585650619	CGHHKPAOLUJTTK-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
Cc1cc(SCC(=O)O)nc(N)n1	182354	PSGIRZJDRCSTOF-UHFFFAOYSA-N	199.235	0.544	0	40	ACAB	
CCOC(=O)C(C)(C)OC(C)=O	1688311	WDWFBYSNQIKPPY-UHFFFAOYSA-N	174.196	0.891	0	40	ACAB	
CC1(C)C(=O)N[C@]2(O)CCC[C@@H]12	1721083	LEFDYJPVOYDZDZ-RCOVLWMOSA-N	169.224	0.631	0	40	ACAB	
COc1nc(N)nc(C)c1C	3164622	PFFANPXLFSULGL-UHFFFAOYSA-N	153.185	0.684	0	40	ACAB	
C[C@H]1C[C@H]2CC[C@]1(CO)CN2	4962511	KDJLYTHCEGBLIT-DJLDLDEBSA-N	155.241	0.757	0	40	ACAB	
CCOC(=O)c1n[nH]nc1C	5285437	AVSQIANZTCVZNC-UHFFFAOYSA-N	155.157	0.290	0	40	ACAB	in-vitro
CCCCNC(=O)C(=O)NC(C)C	5712641	PBKVGXWQAKQZTD-UHFFFAOYSA-N	186.255	0.427	0	40	ACAB	
Cc1ccc(S(=O)(=O)O)c(O)c1	5765310	GCFPFWRHYINTRX-UHFFFAOYSA-N	188.204	0.947	0	40	ACAB	in-vitro
CC[C@@H](O)CCO	5925611	RUOPINZRYMFPBF-RXMQYKEDSA-N	104.149	0.140	0	40	ACAB	in-vitro
CSC(=N)N1CCOCC1	6590261	VWALTDPHAMPZMY-UHFFFAOYSA-N	160.242	0.616	0	40	ACAB	
Cc1cc(O)cc(=O)n1[C@H](C)C(=O)O	11770344	FKYJREKCAWKWJX-ZCFIWIBFSA-N	197.190	0.508	0	40	ACAB	
CNC(=O)CN(C)C(=O)C(C)(C)C	32904296	OAYVOWQEBPQDFX-UHFFFAOYSA-N	186.255	0.237	0	40	ACAB	
CO[C@@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@H]12	34198896	RNHBZJGMAYMLBE-OOJXKGFFSA-N	188.223	0.898	0	40	ACAB	
O=C(O)C[C@@H]1CCCS1(=O)=O	34615614	QAAMMQJXNSQLHE-YFKPBYRVSA-N	178.209	0.038	0	40	ACAB	
O=C(N[C@H]1CCNC1)C1CCCC1	36286885	KZCSLHVCNFTTAY-VIFPVBQESA-N	182.267	0.655	0	40	ACAB	
COC(=O)CCNCc1ccncc1	36888735	JJAFFBYTWQDDTL-UHFFFAOYSA-N	194.234	0.734	0	40	ACAB	in-vitro
NCCNC1CCC1	44481721	WSQYKRGHTOZSOZ-UHFFFAOYSA-N	114.192	0.087	0	40	ACAB	
C[C@@H]1C[C@@](O)(CCN)[C@H](C)CN1C	54967505	DAWYGKVEFAQSQF-BBBLOLIVSA-N	186.299	0.426	0	40	ACAB	
COc1ncc(-n2ccnc2)cc1N	58041596	VXLCYSZNKHLLRN-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
Nc1ccc(Cl)c(CO)n1	61640438	YWZGTHMUKUXMNU-UHFFFAOYSA-N	158.588	0.810	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCC[C@@H](C)N1	75543076	WGKRYIOBFNLMBX-RNFRBKRXSA-N	157.213	0.690	0	40	ACAB	
COC[C@H]1CCCN1CC(=O)O	79390448	KXISAJQFLBAMKS-SSDOTTSWSA-N	173.212	0.182	0	40	ACAB	
CN(C[C@@H]1CCN(CCO)C1)C1CC1	79418897	GMDJLLFMCOVFSR-JTQLQIEISA-N	198.310	0.395	0	40	ACAB	
NCc1ccnc2[nH]ncc12	80441177	IMNWWRIQIGMVNM-UHFFFAOYSA-N	148.169	0.417	0	40	ACAB	in-vitro
CNc1ccc(C(=O)O)nc1	83962498	NLXFNAYISMHELW-UHFFFAOYSA-N	152.153	0.822	0	40	ACAB	
CCC[C@]1(CO)CCNC1	85042404	HGIYSSSZWBJWOV-QMMMGPOBSA-N	143.230	0.759	0	40	ACAB	in-vitro
CCOC(=O)c1ccnc(CCN)n1	95757371	XFFYWHDZFHJISI-UHFFFAOYSA-N	195.222	0.155	0	40	ACAB	
Nc1cnc(C(=O)O)c(F)c1	95762501	IIKQFJYLWAYRSC-UHFFFAOYSA-N	156.116	0.501	0	40	ACAB	
CNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	102285173	OALXKHBKMNLMQQ-HSNKUXOKSA-N	195.218	0.255	0	40	ACAB	
O=C1C[C@H]2[C@H]3[C@@H]4CC(=O)[C@@H]5[C@@H]3[C@@H]2[C@@H]5[C@H]14	104291633	KGTLLEUBIFHESR-USWHMGRPSA-N	188.226	0.902	0	40	ACAB	
F[C@@H]1COC2(CNC2)C1	104551692	KGPIPXGDPCYQKA-YFKPBYRVSA-N	131.150	0.087	0	40	ACAB	
OC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1CO	114091578	YSVZGWAJIHWNQK-RBXMUDONSA-N	156.225	0.633	0	40	ACAB	
NC(=O)[C@@H]1CCCN1CC(F)(F)F	141037947	RHLFDYJSVAYXRE-YFKPBYRVSA-N	196.172	0.498	0	40	ACAB	
OC[C@H]1C[C@@H]2CC[C@H]1O2	142122569	VCNMKDHFISMVQL-DSYKOEDSSA-N	128.171	0.546	0	40	ACAB	
Nc1cc(SCC(=O)O)ncn1	226100246	ZADAXKSIOTVYBJ-UHFFFAOYSA-N	185.208	0.236	0	40	ACAB	
CO[C@@H]1CC[C@@H]1N	238856672	WUELCKYQWFSJNE-CRCLSJGQSA-N	101.149	0.123	0	40	ACAB	
c1cnc([C@H]2CCNCCO2)nc1	256051048	HMUMUJVBRIMPQW-MRVPVSSYSA-N	179.223	0.528	0	40	ACAB	
O=C1C[C@@H]2CNCC[C@@H]2C1	257942382	DIZJXCHVOWFWCY-RNFRBKRXSA-N	139.198	0.575	0	40	ACAB	
O=C1C[C@@H](c2ccccc2)NN1	1702041	QSCDISPKCBTNDK-QMMMGPOBSA-N	162.192	0.752	0	40	ACAB	in-vitro
CC(C)(O)[C@H]1CCCCN1	5962407	LWQKTFFRBALRAP-SSDOTTSWSA-N	143.230	0.899	0	40	ACAB	
Cc1ccc2c(c1)C(=O)NCC(=O)N2	6302023	JJFCBBTZUGKHOX-UHFFFAOYSA-N	190.202	0.677	0	40	ACAB	
CCNc1nc2c(cnn2C)c(=O)[nH]1	8614661	BQMPKBCEYRIAEG-UHFFFAOYSA-N	193.210	0.088	0	40	ACAB	
Cc1nccc(O)c1OCC(=O)O	8648843	RFYNLGZKCRKHKF-UHFFFAOYSA-N	183.163	0.559	0	40	ACAB	
COC(=O)c1cnn(CCC(=O)O)c1	12396561	SENZCXFSSJRDPT-UHFFFAOYSA-N	198.178	0.144	0	40	ACAB	
NC[C@H](O)c1ccc(F)cc1F	13858462	VRMHGFAPUWXIIT-QMMMGPOBSA-N	173.162	0.957	0	40	ACAB	in-vitro
C[C@H](N)C(=O)Nc1cccnc1	19431712	IWGZJAJTQVBWLU-LURJTMIESA-N	165.196	0.367	0	40	ACAB	
CC(C)NC(=O)[C@H](N)C(C)C	19435357	CIIJAGYKJKFWLK-SSDOTTSWSA-N	158.245	0.494	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=O)[C@H](C)N	19475107	MZBPIBHKPQRGGT-RITPCOANSA-N	144.218	0.248	0	40	ACAB	in-vitro
C[C@@H]1CNC[C@@H](C)N1CCN(C)C	19801233	HPISDENDJFRNNH-NXEZZACHSA-N	185.315	0.230	0	40	ACAB	
C[C@H](Cc1ccncn1)C(=O)O	26895923	JHWIEAWILPSRMU-ZCFIWIBFSA-N	166.180	0.740	0	40	ACAB	in-vitro
CO[C@H]1[C@@H](C(=O)O)N[C@H]2CCC[C@@H]21	26899311	JDFKNYRBBHGRDI-DKXJUACHSA-N	185.223	0.227	0	40	ACAB	
O=C(c1ccco1)N1CCC[C@@H]1CO	31870192	JHXYQFZDRRZQHX-MRVPVSSYSA-N	195.218	0.877	0	40	ACAB	
CCC(=O)N1CCC[C@@H]1C(=O)N(C)C	32853838	RNZNFQNOEYBCEP-MRVPVSSYSA-N	198.266	0.476	0	40	ACAB	
O=C1C[C@]2(CCSC2)C(=O)N1	36929101	NSQVQHZPFVQGBJ-ZETCQYMHSA-N	171.221	0.156	0	40	ACAB	in-vitro
CC[C@H]1CCCCN1C(=O)CN	37022789	ZREYPZSYOSDWQM-QMMMGPOBSA-N	170.256	0.736	0	40	ACAB	
CN[C@@H](C)CN(C)C(C)=O	39079324	JEOOZIIBAOUYSH-LURJTMIESA-N	144.218	0.073	0	40	ACAB	
C[C@H]1CNC(=O)[C@@H]1C	39476580	IAXUBUNOIDLOLR-CRCLSJGQSA-N	113.160	0.388	0	40	ACAB	
CC(C)c1nc([C@@H]2CNCCO2)n[nH]1	43705454	LHFXYMDEEGINSH-ZETCQYMHSA-N	196.254	0.589	0	40	ACAB	in-vitro
Nc1cnc2[nH]cc(C(=O)O)c2c1	44712796	UPRUTDKRTCKORV-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
CC(C)C(=O)N1CC[C@H](N)C1	50228612	JZFPVNLLUFKXKC-ZETCQYMHSA-N	156.229	0.202	0	40	ACAB	in-vitro
C[C@@H]1CNCCN1Cc1nccn1C	54373917	KFGDWJPWEMDVKB-SECBINFHSA-N	194.282	0.214	0	40	ACAB	in-vitro
C[C@@H]1NCCO[C@@H]1C	57935220	LTJFPCBECZHXNS-NTSWFWBYSA-N	115.176	0.383	0	40	ACAB	in-vitro
NCCCN1C2CCC1CC2	64874286	PGZCHVJTZBTWKY-UHFFFAOYSA-N	154.257	0.962	0	40	ACAB	
Cc1cnc([C@H](C)N)nc1	70947658	RWYXPAGTGSPMBY-LURJTMIESA-N	137.186	0.805	0	40	ACAB	
NC(=S)c1ncccc1F	75851795	GNEPXIQDRZPPNE-UHFFFAOYSA-N	156.185	0.855	0	40	ACAB	
N[C@@H]1CC(=O)N2CCCC[C@@H]12	82406995	VUBAJLGVZNDMGM-RQJHMYQMSA-N	154.213	0.099	0	40	ACAB	in-vitro
O[C@H]1CNCC[C@H]1C(F)(F)F	82854038	NHCYALMWLNOADW-UHNVWZDZSA-N	169.146	0.519	0	40	ACAB	
C[C@H](CCN)c1nc[nH]n1	87634801	CMLUVBXUDBVQFO-RXMQYKEDSA-N	140.190	0.257	0	40	ACAB	
COCCn1cc([C@@H](N)C2CC2)cn1	95093956	HIWNAEITTIOYDM-JTQLQIEISA-N	195.266	0.939	0	40	ACAB	
CC(C)[C@@H](CCN)C(=O)O	96029361	APXBRLYSUBVYIT-ZCFIWIBFSA-N	145.202	0.692	0	40	ACAB	
CON(C)C(=O)c1ccc(F)cn1	98175423	PNCQADGCPAWJJM-UHFFFAOYSA-N	184.170	0.854	0	40	ACAB	in-vitro
O=C1NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	100008984	GPIUUMROPXDNRH-DBRKOABJSA-N	163.176	0.081	0	40	ACAB	in-man
O[C@H]1[C@@H]2CC[C@H](C2)[C@H]1O	100019758	HNMVZUWXQLASRL-GBNDHIKLSA-N	128.171	0.138	0	40	ACAB	
COC(=O)C1C[C@H]2CC[C@H](C1)N2	100049097	RYWPBJUZHWNQGP-HTQZYQBOSA-N	169.224	0.690	0	40	ACAB	
O=C1NC(=O)[C@H](C2CCCC2)N1	104321329	OLDBTMQAAPCHCX-LURJTMIESA-N	168.196	0.385	0	40	ACAB	
CCOC(=O)c1c(C)[nH][nH]c1=O	116797073	CWADBBSOZFXYQV-UHFFFAOYSA-N	170.168	0.188	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@H]1C2=O	210645577	ZWQXHXDEUOMRBB-PBXRRBTRSA-N	125.171	0.313	0	40	ACAB	
C[C@@H]1C(C=O)=NN[C@H]1C(F)F	217741103	LTMDNMPQUXZAJN-NQXXGFSBSA-N	162.139	0.414	0	40	ACAB	
C[C@@]12C[C@H](O)C[C@@H](C1)C(=O)N2	225797532	NSKNRBKEAHNQAJ-BBVRLYRLSA-N	155.197	0.036	0	40	ACAB	
CCNc1cncc2cn[nH]c(=O)c12	252490087	KIVKOWPIXZPGRP-UHFFFAOYSA-N	190.206	0.750	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1[C@H]2O	256052499	NNXNOKXRKIHVNX-GBNDHIKLSA-N	156.181	0.478	0	40	ACAB	
CCn1nc(N)cc1COC	257963731	URSGXEIMTYQTHB-UHFFFAOYSA-N	155.201	0.632	0	40	ACAB	
CCn1nc(C(=O)O)cc1C(=O)OC	258223561	XVKJWYFRDGUZNS-UHFFFAOYSA-N	198.178	0.388	0	40	ACAB	
N=S1(=O)CCC(C(=O)O)CC1	1535421253	NLSAIFKVCSMQPM-UHFFFAOYSA-N	177.225	0.528	0	40	ACAB	
O=C1NC(=O)/C(=C/c2ccco2)N1	1688442	NTRZCUHJPUNEDE-XQRVVYSFSA-N	178.147	0.460	0	40	ACAB	
CC[C@H](O)C(C)(C)N	1759074	NFZHDQFMWNCLMM-YFKPBYRVSA-N	117.192	0.495	0	40	ACAB	
CC(=O)C[C@@H](O)C(C)C	2036144	BXQODTBLKZARFD-SSDOTTSWSA-N	130.187	0.982	0	40	ACAB	
CCOC(=O)N1CCC[C@H](O)C1	2045175	NVDAHZBUGRZLMM-ZETCQYMHSA-N	173.212	0.600	0	40	ACAB	
NC1(C(F)(F)F)OCCO1	26438332	BUBYVSFCHYNWMD-UHFFFAOYSA-N	157.091	0.208	0	40	ACAB	
OCc1coc(Br)n1	30678074	WHNKRZSMRQKJLO-UHFFFAOYSA-N	177.985	0.929	0	40	ACAB	
CCOC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	32629401	WPWZXGZTADPNQW-XVMARJQXSA-N	156.181	0.584	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCCCN1C(C)=O	34213633	IDJFVBXPQZUPDR-MRVPVSSYSA-N	185.223	0.560	0	40	ACAB	
CC1(C)OC[C@@H]1N	34289542	CBCMSXOYKIOJPH-BYPYZUCNSA-N	101.149	0.123	0	40	ACAB	
C[C@@H](C1CC1)N1C[C@@H](C(=O)O)CC1=O	35732607	XUFYOGMNCYGKGE-XPUUQOCRSA-N	197.234	0.718	0	40	ACAB	
CC(C)OC(=O)C1CCNCC1	36827680	DCYUJGGJVYIWAG-UHFFFAOYSA-N	171.240	0.938	0	40	ACAB	
O=C1CCCN2CCC[C@@H]12	38540710	PVKISQBVVUHMDY-ZETCQYMHSA-N	139.198	0.814	0	40	ACAB	in-vitro
c1cnc(-n2cncn2)nc1	39052724	PUGWTWQIZUJSGD-UHFFFAOYSA-N	147.141	0.057	0	40	ACAB	
COC1(OC)CC[C@H](CO)C1	39089450	AOJSAFIEHWLKCG-ZETCQYMHSA-N	160.213	0.768	0	40	ACAB	
COC(=O)[C@@H]1CCc2[nH]ncc2C1	40434119	UHWNLFBBRQNZTE-ZCFIWIBFSA-N	180.207	0.688	0	40	ACAB	in-vitro
CNCCn1c(=O)oc2ccccc21	42410047	PLLSIKSDOJMPLS-UHFFFAOYSA-N	192.218	0.814	0	40	ACAB	in-vitro
CC[C@@H](C)C(=O)N1CCNC[C@@H]1C	54370465	JLACYMRWSOHMTC-BDAKNGLRSA-N	184.283	0.853	0	40	ACAB	
COC[C@]1(C)C[C@@H]1CN	54587234	VUAQROYAKWKVHZ-RQJHMYQMSA-N	129.203	0.618	0	40	ACAB	
N[C@@H]1C[C@@]12CCCOC2	70465615	BTFIZRFXNHMFEB-RNFRBKRXSA-N	127.187	0.514	0	40	ACAB	
CO[C@@H](CC(=O)O)C(=O)NC(C)C	72207141	CBNPEOYPZLJOIG-LURJTMIESA-N	189.211	0.001	0	40	ACAB	
O=C1NCCC[C@H]1F	72231385	RICNFGUUMAJPAW-SCSAIBSYSA-N	117.123	0.235	0	40	ACAB	
CN1CCC(N(CCO)C2CC2)CC1	79406118	GZRRPLRAXUVFBU-UHFFFAOYSA-N	198.310	0.537	0	40	ACAB	
NCCN(Cc1cnccn1)C1CC1	79431749	KGJUZUOWZWYKSS-UHFFFAOYSA-N	192.266	0.400	0	40	ACAB	
c1cc([C@H]2COCCN2)n[nH]1	82407377	OJFLFFJCRZIAQR-SSDOTTSWSA-N	153.185	0.071	0	40	ACAB	
Cc1ccnc(N(C)[C@@H](C)CN)n1	82635097	AJZFBMFHOPGAES-QMMMGPOBSA-N	180.255	0.568	0	40	ACAB	
CC[C@H](C)[C@@H]1COC(N)=N1	83964455	VCTXFDDKPQYWRY-WDSKDSINSA-N	142.202	0.746	0	40	ACAB	
Cc1cc(CNCCN(C)C)n(C)n1	84243764	WTJDQBOLGPHMBS-UHFFFAOYSA-N	196.298	0.380	0	40	ACAB	
Cn1cncc1[C@@H]1CNC(=O)C1	85182873	HOOHRWVPXXPRMV-LURJTMIESA-N	165.196	0.024	0	40	ACAB	in-vitro
O[C@H](c1ncc[nH]1)C1CC1	87339646	AHCJARNRYZKAOV-LURJTMIESA-N	138.170	0.853	0	40	ACAB	
Cc1cccc(S(C)(=O)=O)c1N	88069052	DGGJMRCZNRNCCW-UHFFFAOYSA-N	185.248	0.981	0	40	ACAB	
CSc1nn(C)cc1C(=O)O	88613821	VBGILSWSGMBWDO-UHFFFAOYSA-N	172.209	0.840	0	40	ACAB	in-vitro
COC(=O)c1ncnc2cc[nH]c12	89223717	AXMXEVBWSOKBAX-UHFFFAOYSA-N	177.163	0.745	0	40	ACAB	
F[C@@H]1COC2(CCNCC2)C1	91305752	NWFWQBSPKCCTMW-ZETCQYMHSA-N	159.204	0.867	0	40	ACAB	
O=C1C=C(CF)CO1	95096608	FRTULIFOIVLWAE-UHFFFAOYSA-N	116.091	0.439	0	40	ACAB	
O=Cc1c[nH]c(Br)n1	95642128	LMGGMRMMQBQDOY-UHFFFAOYSA-N	174.985	0.985	0	40	ACAB	
O[C@@H]1CCC[C@H]1n1cnnc1	108282425	QKOWKLCCBNGSLY-RNFRBKRXSA-N	153.185	0.364	0	40	ACAB	
C[C@H]1CNc2[nH][nH]c(=O)c2C1	110751750	FKOULOBLHLHZPD-SCSAIBSYSA-N	153.185	0.307	0	40	ACAB	
O=C1c2ccccc2C=N[C@@H]1O	205996957	CZTZXJIPKHSKCT-SECBINFHSA-N	161.160	0.620	0	40	ACAB	
N[C@@H]1COC[C@H]1Oc1ccc(F)cc1	218680862	GZFLQWFPXRXPTE-NXEZZACHSA-N	197.209	0.931	0	40	ACAB	
CN1C(=O)C[C@@H]2C[C@H](C(=O)O)[C@@H]1C2	225802807	SDCMXEIQUZFUBN-VQVTYTSYSA-N	183.207	0.328	0	40	ACAB	
O[C@@H]1COC[C@@H]1N1CCCCCC1	238675235	GXAQJGZTWWCAFC-VHSXEESVSA-N	185.267	0.622	0	40	ACAB	
CCCN[C@@H]1CN2CC[C@H]1C2	256054374	WAODFGMDLKJZNX-DTWKUNHWSA-N	154.257	0.690	0	40	ACAB	
C[C@@H]1CN[C@H](CF)C1	261507853	MWAHNEBHCPKCKD-WDSKDSINSA-N	117.167	0.954	0	40	ACAB	
C[C@@H](OC(C)(C)C)[C@H](O)C(=O)O	308002862	IVIZIOMPDUVWLK-RITPCOANSA-N	176.212	0.636	0	40	ACAB	
NNC1CC2(CCOCC2)C1	713751782	NUXQCXFZMMKKDR-UHFFFAOYSA-N	156.229	0.409	0	40	ACAB	
CCOc1ccc2c(c1)no[n+]2[O-]	1440227	ONSNDYZDYQRDRU-UHFFFAOYSA-N	180.163	0.860	0	40	ACAB	
C[C@H]1OC(=O)[C@H](C)C1=O	1577648	JZLFAWGGYBKIQL-QWWZWVQMSA-N	128.127	0.137	0	40	ACAB	
NCCc1c[nH]c(S)n1	1698301	SFZYNXNLAHPVSL-UHFFFAOYSA-N	143.215	0.200	0	40	ACAB	
Cc1c(CCO)c(=O)n2n1CCCC2	1709810	ORJKQXRTOUWWQR-UHFFFAOYSA-N	196.250	0.287	0	40	ACAB	
CC[C@@H](C)C[C@H](N)C(=O)O	3650962	MBZXSJWDBIIBLL-RITPCOANSA-N	145.202	0.835	0	40	ACAB	in-vitro
Cc1cc(O)nc2nncn12	4818276	KNDVOXYNXZHWSJ-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
CCC(=O)NC1CC1	5916152	UITGLCUULOSTEG-UHFFFAOYSA-N	113.160	0.675	0	40	ACAB	
O=C1NC(=O)[C@@]2(c3ccccc3)C[C@@H]12	6116557	GBKKVNBNBVUCIV-GZMMTYOYSA-N	187.198	0.601	0	40	ACAB	
Oc1ccc(N2CCCC2)nn1	6753421	NMAPAQUMLIKABV-UHFFFAOYSA-N	165.196	0.782	0	40	ACAB	
NCc1ccc(NCCO)cc1	11757259	AOXSTRNXJOHUPZ-UHFFFAOYSA-N	166.224	0.550	0	40	ACAB	
N[C@@H](C(=O)O)c1cccc(C(=O)O)c1	13347210	REEQCKHBOMHDKN-SSDOTTSWSA-N	195.174	0.469	0	40	ACAB	biogenic,in-vitro
C[C@H]1CC(O)C[C@H](C)N1	14982735	IEMVEYRBXJCBBQ-WDSKDSINSA-N	129.203	0.508	0	40	ACAB	
C[C@H]1C[C@@H](C)OC(CO)O1	16942329	JDXMZSMWSDZIFX-MEKDEQNOSA-N	146.186	0.519	0	40	ACAB	
C[C@@](N)(C(=O)O)c1cccnc1	19505353	SUGXJFHYEXQTOX-QMMMGPOBSA-N	166.180	0.340	0	40	ACAB	
C(CN1CCOCC1)NC1CC1	19840673	LAPUZUGSYBRTCJ-UHFFFAOYSA-N	170.256	0.071	0	40	ACAB	
CC(C)CN1N=C(C(=O)O)CCC1=O	20284374	FHSXRWUPFJOQNQ-UHFFFAOYSA-N	198.222	0.705	0	40	ACAB	in-vitro
C1C[C@H]2C[C@@H](C1)N2	20596506	DENNCEQUAZKJGC-OLQVQODUSA-N	97.161	0.901	0	40	ACAB	
N[C@H]1C[C@@H]1C1CCOCC1	23918788	NCIXPZLRUSGIQE-SFYZADRCSA-N	141.214	0.760	0	40	ACAB	
O=NN1CCn2ccnc2C1	30677778	SDQPBIDYLCHJKC-UHFFFAOYSA-N	152.157	0.380	0	40	ACAB	
C[C@@H](CO)Nc1ncnc2[nH]cnc12	35607042	ILQVDAVOBSQIAG-YFKPBYRVSA-N	193.210	0.146	0	40	ACAB	
C[C@@H](O)CN(C)C1CCNCC1	37688242	QTSRPCVMANIMGS-MRVPVSSYSA-N	172.272	0.051	0	40	ACAB	in-vitro
Oc1nc(-c2ccccn2)no1	37926753	ZNULEWLTKFIPFB-UHFFFAOYSA-N	163.136	0.837	0	40	ACAB	in-vitro
C[C@H]1CCc2nnc(NN)cc2C1	39249972	OGDADSDOQBKGPF-LURJTMIESA-N	178.239	0.887	0	40	ACAB	
C/C=C/CCN	44396512	VWJYDONMXDIHNY-NSCUHMNNSA-N	85.150	0.911	0	40	ACAB	in-vitro
CNC(=O)c1cccc(N)n1	51069270	WAKIEWSGUFDZRS-UHFFFAOYSA-N	151.169	0.023	0	40	ACAB	in-vitro
COC(=O)c1ccc(CN)c(OC)c1	58826979	NNOBUPILNNMONK-UHFFFAOYSA-N	195.218	0.941	0	40	ACAB	
C[C@@H](C1CC1)N(C)S(C)(=O)=O	65550597	WCIMFUCWFGJBTE-LURJTMIESA-N	177.269	0.676	0	40	ACAB	
CO[C@@H]1CCNC[C@@H]1C	66354188	IANZRNIJJWLDGA-NKWVEPMBSA-N	129.203	0.631	0	40	ACAB	in-vitro
CC[C@@H](O)[C@@H]1CCCNC1	72208968	BKPBAUVSSIWBHM-HTQZYQBOSA-N	143.230	0.757	0	40	ACAB	
Cn1nc(C(F)(F)F)cc1C(=N)N	75847941	ODROPSAKHNOFOV-UHFFFAOYSA-N	192.144	0.723	0	40	ACAB	
O=Cc1cn(CC(F)(F)F)nn1	85271910	WVZAFVKPTIJEQN-UHFFFAOYSA-N	179.101	0.653	0	40	ACAB	
C[C@H]1C[C@@]1(N)c1cnn(C)c1	86198830	JPVKPTLFDDQSIE-XPUUQOCRSA-N	151.213	0.614	0	40	ACAB	
Nc1cncc(F)n1	91252202	ZNMQPABEROSXEJ-UHFFFAOYSA-N	113.095	0.198	0	40	ACAB	in-vitro
COCCCCn1cc(N)cn1	95095539	QIZAGQQCVUGMLB-UHFFFAOYSA-N	169.228	0.892	0	40	ACAB	
Cc1nn(CCF)c(C(=O)O)c1N	95098658	LZEJYFPJHUETDO-UHFFFAOYSA-N	187.174	0.441	0	40	ACAB	
O=C1C[C@@H]([C@H]2CCCNC2)CN1	95883448	NYZXJNMZZDKONC-JGVFFNPUSA-N	168.240	0.122	0	40	ACAB	in-vitro
CC[C@](C)(NC)C(=O)OC	96299022	TVILLMZHVOYZIU-ZETCQYMHSA-N	145.202	0.548	0	40	ACAB	
CCCN/C=C1/CC(=O)N(C)C1=O	104225954	DOMIZIIXPOZYCQ-SREVYHEPSA-N	182.223	0.259	0	40	ACAB	
C[C@]1(O)[C@H]2[C@H]3[C@H]4[C@@H]5[C@@H]([C@@H]41)[C@H]2[C@](C)(O)[C@@H]35	104282146	IJZYUZHMQPAATI-IBLCYFAMSA-N	192.258	0.486	0	40	ACAB	
CC1(C)CSC(=O)[C@H]1N	104645618	DOLDBSBWZGOULN-SCSAIBSYSA-N	145.227	0.613	0	40	ACAB	
O=c1[nH]nc(C2CC2)n1C1CC1	145572699	YTLBIALCVTZJHG-UHFFFAOYSA-N	165.196	0.784	0	40	ACAB	
O=C(O)c1cc(Cl)c(=O)[nH]n1	215568496	JXMPEPGIJIRPSG-UHFFFAOYSA-N	174.543	0.122	0	40	ACAB	
C[C@]1(C(=O)O)CCNC(=O)CC1	217637367	OCEBMCAMASNIDX-MRVPVSSYSA-N	171.196	0.377	0	40	ACAB	
COC(=O)c1cc(N)nn1C(C)C	258082087	IIWGQYQUKMQNMK-UHFFFAOYSA-N	183.211	0.833	0	40	ACAB	
O[C@@H]1C=C[C@H](F)C1	307059785	CLVDAZFXWBIYEJ-CRCLSJGQSA-N	102.108	0.645	0	40	ACAB	
N[C@@H]1[C@@H]2[C@H]1CCC2(F)F	606303132	HEYIRSGXDROHKM-WISUUJSJSA-N	133.141	0.989	0	40	ACAB	
CSc1c[n+](C)ccc1C(=O)O	335007	CXXGSYCMPLKVEG-UHFFFAOYSA-O	184.240	0.931	0	40	ACAB	
O=CC(=O)c1ccccc1O	1562451	CFSVWTAGZWCTFT-UHFFFAOYSA-N	150.133	0.774	0	40	ACAB	
CC(C)C1(C(C)C)NC(=O)NC1=O	1678997	KTYKGWCUSJAWEU-UHFFFAOYSA-N	184.239	0.877	0	40	ACAB	in-vitro
O=C1Cc2ccccc2[C@H](C(=O)O)O1	1710891	RBBLWNKYEYFMDS-SECBINFHSA-N	192.170	0.912	0	40	ACAB	
O=C(O)CCCN1C(=O)CCC1=O	1732841	SIILHQSLHMQZQO-UHFFFAOYSA-N	185.179	0.000	0	40	ACAB	
COc1ccc(-c2cn(N)nn2)cc1	16217455	KLKWPDNPGUKFHD-UHFFFAOYSA-N	190.206	0.668	0	40	ACAB	
Nc1ccc2cncn2c1	18555953	MAQRZYJEPIQSFZ-UHFFFAOYSA-N	133.154	0.917	0	40	ACAB	
COC[C@@H]1C[C@H]2CC[C@@H]1N2	18618088	WVCUOWWKMDMBIK-RNJXMRFFSA-N	141.214	0.773	0	40	ACAB	
COc1cccc(CCNN)c1	19172811	OXMOCFWBZRTEHE-UHFFFAOYSA-N	166.224	0.701	0	40	ACAB	
O=C(O)c1ccc(-n2cccn2)nn1	26459854	ZQDVWBXWFGILJM-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	in-vitro
N[C@@H]1CCCc2c1cnn2CCO	32628019	HCBVNRIFWSZMKU-MRVPVSSYSA-N	181.239	0.212	0	40	ACAB	in-vitro
CN1CC(=O)N(C(C)(C)C)C1=O	35069366	QFGQZTGOEHUXLV-UHFFFAOYSA-N	170.212	0.679	0	40	ACAB	in-vitro
CC(C)[C@@H]1CC[C@@]1(N)C(=O)O	39057988	HNRQBBKTHMRMKN-XPUUQOCRSA-N	157.213	0.835	0	40	ACAB	
Nc1ncc(C(=O)O)cc1O	40165650	IMRUQBOWLPRJGN-UHFFFAOYSA-N	154.125	0.068	0	40	ACAB	
CC[C@H](C)[C@H](O)CC(=O)O	52249196	BFBQYHBRGKIUEG-NTSWFWBYSA-N	146.186	0.868	0	40	ACAB	
C[C@H]1CNCCN1c1cnccn1	54375208	ZBCYZACWPLIDGY-QMMMGPOBSA-N	178.239	0.275	0	40	ACAB	
Cc1cnn([C@H](C)C(N)=O)c1	61679558	OBQVWMOUOSWTDN-ZCFIWIBFSA-N	153.185	0.238	0	40	ACAB	
O=C(O)[C@@H]1CCN(c2ncccn2)C1	62133204	PRVAWTYXXXRGKH-SSDOTTSWSA-N	193.206	0.388	0	40	ACAB	
COC[C@H](N)C1CCOCC1	68957514	KDCRMCSYRICXJG-QMMMGPOBSA-N	159.229	0.387	0	40	ACAB	
Nc1cnn([C@H]2CCOC2)c1	69622513	CGWDUHSWKSAOCN-ZETCQYMHSA-N	153.185	0.427	0	40	ACAB	
CCn1ccc(CNCCOC)n1	70632155	UVZVLJZETZOFES-UHFFFAOYSA-N	183.255	0.639	0	40	ACAB	
Cc1cc(N)c(N)c(C)n1	72231539	DIRTVLYRIHDHES-UHFFFAOYSA-N	137.186	0.863	0	40	ACAB	in-vitro
CNC(=O)c1cccc(OC)n1	72233905	JCVGNLBYAPQHKG-UHFFFAOYSA-N	166.180	0.450	0	40	ACAB	
C[C@H](O)[C@H]1CCCOC1	82678309	AOPALUZHZDSZTL-BQBZGAKWSA-N	130.187	0.794	0	40	ACAB	
CSc1ncc(CCN)cn1	82854681	AVNHQGWHNKPLCP-UHFFFAOYSA-N	169.253	0.700	0	40	ACAB	
CC(C)[C@H]1COC(N)=N1	83964719	RKTWYSWYCPYDJG-RXMQYKEDSA-N	128.175	0.356	0	40	ACAB	
O=C(O)[C@@H]1NCC[C@@H]1C1CC1	86229397	QQGTVBMZYONHPG-RNFRBKRXSA-N	155.197	0.459	0	40	ACAB	
CSc1cc(N)n(C)n1	87584225	HHPFNXZFTOGONT-UHFFFAOYSA-N	143.215	0.724	0	40	ACAB	in-vitro
O=C(O)c1[nH]nc2ccc(CO)cc12	89195899	ZSNZHUIADLWDQN-UHFFFAOYSA-N	192.174	0.753	0	40	ACAB	
O=C(O)c1cnnc(OCC2CC2)c1	95096638	VWXPDGBEYZYPSD-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	
CCOC(=O)[C@@H]1C(=O)NC(C)=N[C@H]1C	98086088	SPKOUTLCXCMIJO-FSPLSTOPSA-N	198.222	0.102	0	40	ACAB	
COC(=O)c1[nH]c(C=O)cc1C	107121027	KLCBHOYRPNHBAG-UHFFFAOYSA-N	167.164	0.922	0	40	ACAB	
O=C1CC[C@H](C2(C(=O)O)CCC2)CN1	107365268	CLJWGPYTRRHFKP-ZETCQYMHSA-N	197.234	0.768	0	40	ACAB	
CN(C)C[C@@H]1CC[C@@H](CN)C1	211410124	PCYPQONGQXKVDI-RKDXNWHRSA-N	156.273	0.923	0	40	ACAB	
OCC[C@H](n1ccnn1)C(F)(F)F	225806081	UFFBDQWIMGIDSV-YFKPBYRVSA-N	195.144	0.764	0	40	ACAB	
COC(=O)c1nc(Cl)ncc1N	257837382	LBSUEXNXPJORIA-UHFFFAOYSA-N	187.586	0.499	0	40	ACAB	
CCn1ccc2[nH]nc(N)c2c1=O	575422470	HBZAGJMDDLIMFE-UHFFFAOYSA-N	178.195	0.327	0	40	ACAB	
c1cnc(CNC2CCNCC2)nc1	702388907	UGEKYXFHTBQOOQ-UHFFFAOYSA-N	192.266	0.318	0	40	ACAB	
CCNC(=S)NC1CC1	164146	RIVAHMXPIKKLFH-UHFFFAOYSA-N	144.243	0.633	0	40	ACAB	
CNc1cn[nH]c1	3628597	KWXQBZOSFMENLD-UHFFFAOYSA-N	97.121	0.451	0	40	ACAB	in-vitro
CN(C)CCCOCCN(C)C	5957734	QEOGKTCJGDHZDW-UHFFFAOYSA-N	174.288	0.516	0	40	ACAB	
C=CN1CC[C@@H](C(C)=O)C1=O	6658290	LHPVGCKCIBTAKD-ZETCQYMHSA-N	153.181	0.567	0	40	ACAB	in-vitro
CCn1nccc1COCCN	12399025	DWWNQDFDQMQRPO-UHFFFAOYSA-N	169.228	0.378	0	40	ACAB	
Cc1ccccc1NCC(N)=O	20056202	PYDILTACCPFEFG-UHFFFAOYSA-N	164.208	0.892	0	40	ACAB	
CN(C)c1cc(CN)ccn1	20283786	FVBLFJODKIHJMW-UHFFFAOYSA-N	151.213	0.606	0	40	ACAB	in-vitro
COC(=O)[C@H]1N[C@H]2CC[C@@H]1C2	26475266	HPVCCAYXVXMOOP-VQVTYTSYSA-N	155.197	0.300	0	40	ACAB	in-vitro
NC(=O)c1ccc2nsnc2c1	30714673	BWYWVZZTHOLDGR-UHFFFAOYSA-N	179.204	0.790	0	40	ACAB	
O=[N+]([O-])/C=C1/NCCCS1	31983761	LZTIMERBDGGAJD-PLNGDYQASA-N	160.198	0.789	0	40	ACAB	
Cc1ccnc(N)c1O	32150311	QGPKKONTRPTYRX-UHFFFAOYSA-N	124.143	0.678	0	40	ACAB	
C[C@@H](O)[C@H](O)OCc1ccccc1	35626974	FZBNYQKFWNXXPP-PSASIEDQSA-N	182.219	0.902	0	40	ACAB	
CCO[C@@H](CC)C(=O)O	37373706	JEPGPKGGSYXGKV-YFKPBYRVSA-N	132.159	0.886	0	40	ACAB	in-vitro
CNCc1cccnc1OC	37485447	QXPLJUBIYJHRAB-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	
N[C@@]1(CO)CCc2ccccc21	38124550	SHSCRKXSHFWZSL-SNVBAGLBSA-N	163.220	0.779	0	40	ACAB	
CC(=O)N1CCc2cccnc21	39073898	AZHYTKTXXMFJFA-UHFFFAOYSA-N	162.192	0.991	0	40	ACAB	
COC(=O)CS[C@H]1CCNC1	51784119	RDORTHXTYOIINF-LURJTMIESA-N	175.253	0.255	0	40	ACAB	
O=C(O)c1c[nH]c(=O)s1	51943784	WFEBFAOQWZALHJ-UHFFFAOYSA-N	145.139	0.135	0	40	ACAB	
O=C(O)/C=C/CCC(=O)O	59724760	HSBSUGYTMJWPAX-HNQUOIGGSA-N	144.126	0.492	0	40	ACAB	endogenous,in-man
COC(=O)CC(=O)[C@@H]1CCCOC1	75086363	QXCDVSJBZQWUQF-SSDOTTSWSA-N	186.207	0.545	0	40	ACAB	
Cc1nsc(N2CC[C@H](O)C2)n1	83649343	PQKZKUDAKKZSBG-LURJTMIESA-N	185.252	0.418	0	40	ACAB	
FC(F)OC1CNC1	95884076	DRBMDELQCZMFKH-UHFFFAOYSA-N	123.102	0.197	0	40	ACAB	in-vitro
O=C1Cc2c(cccc2C(=O)O)O1	96125841	RXDQOFCNVUIVEB-UHFFFAOYSA-N	178.143	0.846	0	40	ACAB	
O=C1[C@H](O)CCN1Cc1ccccc1	100357896	ZFKSGLSXEGBCIH-SNVBAGLBSA-N	191.230	0.780	0	40	ACAB	
CN1C[C@@H]2CC[C@@H](C1)C2O	104094331	KIASKTGTUFTIIV-BQBZGAKWSA-N	141.214	0.319	0	40	ACAB	
C[P@@]1(=O)CC[C@H](P(=O)(O)O)C1	104508206	LKUQCDZDIFQNHR-XUOSJQGZSA-N	198.095	0.929	0	40	ACAB	
CN1CCOc2ncc(C(=O)O)cc21	107137201	ACWZSMNOSJWSJD-UHFFFAOYSA-N	194.190	0.608	0	40	ACAB	
CN1CCN=C1[C@H]1CCCN1	108264175	WQJYQGIQGDYTFO-SSDOTTSWSA-N	153.229	0.082	0	40	ACAB	
COC(=O)[C@@]1(C)CC[C@@H](O)C1	202046475	XVJANIDHZGJFDQ-SVRRBLITSA-N	158.197	0.711	0	40	ACAB	
OC[C@@]12CCCC[C@@H]1CNC2	211850722	HKTBIXJIDRLJOD-BDAKNGLRSA-N	155.241	0.759	0	40	ACAB	
CCNC(=O)[C@H](C)[C@@H]1CCCCN1	217523613	ADHCVDQYUDYDIB-BDAKNGLRSA-N	184.283	0.901	0	40	ACAB	
CN1C[C@@H](O)CC(F)(F)C1	307050765	IBLJZQNVLGOWBG-YFKPBYRVSA-N	151.156	0.318	0	40	ACAB	
COC[C@@H]1CNC[C@@H]1C	409425240	ABYWCRRRPFRFQD-BQBZGAKWSA-N	129.203	0.488	0	40	ACAB	
COC(=O)C1=C[C@@H]2OC(C)=C[C@H]2N1	1908512017	PRLYBOOTPOCDAF-SVRRBLITSA-N	181.191	0.318	0	40	ACAB	
CC[C@@]1(C)OC(=O)N(C)C1=O	1530772	VQASKUSHBVDKGU-SSDOTTSWSA-N	157.169	0.764	0	40	ACAB	world
CC(C)OCCCNCCC(N)=O	3384337	QQVPRUQJEKRQNH-UHFFFAOYSA-N	188.271	0.267	0	40	ACAB	
CNC[C@]12C=C[C@](C)(C[C@@H](O)C1)O2	3851613	GYFKEMWJNPKAJW-BBBLOLIVSA-N	183.251	0.444	0	40	ACAB	
CN(C)c1ccc[n+]([O-])c1	5342747	DWHDZBSWPFLSSU-UHFFFAOYSA-N	138.170	0.386	0	40	ACAB	
Fc1cncc(F)n1	6091408	KOAIURKUZGRJMM-UHFFFAOYSA-N	116.070	0.755	0	40	ACAB	in-vitro
CCCN(C[C@@H](C)O)C[C@@H](C)O	6757286	VSUZYIMAWHNPOP-RKDXNWHRSA-N	175.272	0.460	0	40	ACAB	
N[C@H]1C(=O)O[C@H]2CCC[C@H]21	17902105	RMXJQSYXVKBIOR-NGJCXOISSA-N	141.170	0.039	0	40	ACAB	
O=C1CN[C@H]2CCC[C@@H]2O1	18505480	QKOCDEKAQBAHFQ-WDSKDSINSA-N	141.170	0.054	0	40	ACAB	
O=c1ccn2[nH]ccc2n1	18551406	VOMNNEDQGFSIIF-UHFFFAOYSA-N	135.126	0.023	0	40	ACAB	in-vitro
CCCCC(=O)N1CCCNCC1	19267324	ZYXRPEBLBCNSPW-UHFFFAOYSA-N	184.283	0.999	0	40	ACAB	
COC(=O)CCNC(C)(C)C	19736888	CIBNTQBXUHZSEB-UHFFFAOYSA-N	159.229	0.938	0	40	ACAB	
CCN1CCCNC[C@@H]1C	23699245	GSVAAWWZBRXGBU-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
O=C(O)[C@H]1[C@H]2COCC[C@H]21	23929640	ASUKEWRBGZOLAH-NGJCXOISSA-N	142.154	0.354	0	40	ACAB	
COCCOc1ncccc1CO	39090109	NWPHBTTXAYYTHZ-UHFFFAOYSA-N	183.207	0.599	0	40	ACAB	
CC(=O)c1cc(C)n(C)n1	39397948	QITCEIGFKNIYFU-UHFFFAOYSA-N	138.170	0.931	0	40	ACAB	in-vitro
O=C(NCCCN1CCCC1)C1CC1	39985584	HLSAKAULLQBAED-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	
C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1N	49693993	YPBOFUPYTPWEQK-VWYCJHECSA-N	198.310	0.835	0	40	ACAB	in-vitro
CC(C)n1cc(CO)nn1	52221630	VWUSXTIUSAVEAQ-UHFFFAOYSA-N	141.174	0.351	0	40	ACAB	in-vitro
CC[C@@H](F)CN	59660186	OEKBUSOWCWGWMM-SCSAIBSYSA-N	91.129	0.693	0	40	ACAB	in-vitro
CCCCCNc1nnnn1C	62938892	JAKRHYDOVOCYEA-UHFFFAOYSA-N	169.232	0.812	0	40	ACAB	
C[C@@H](c1cnccn1)N1CCNCC1	70026255	WBQINRUQGMXCTO-VIFPVBQESA-N	192.266	0.443	0	40	ACAB	
C[C@H](c1cnccn1)N(C)CCN	70026304	SAYZQEBFCXJWOD-MRVPVSSYSA-N	180.255	0.428	0	40	ACAB	
CO[C@H](O)C(F)(F)Cl	72265680	XZJQWLAQMFMXTC-REOHCLBHSA-N	146.520	0.783	0	40	ACAB	
CC(C)Cn1cnc(CN)c1	82522470	WKIYOFBHNXJICB-UHFFFAOYSA-N	153.229	0.998	0	40	ACAB	
COCCC1CNC1	83824197	LVMHSYVPSYTPQK-UHFFFAOYSA-N	115.176	0.242	0	40	ACAB	in-vitro
CC(C)Cn1ncnc1CO	83980585	FIHOQKFZWVMJDR-UHFFFAOYSA-N	155.201	0.426	0	40	ACAB	in-vitro
CCCn1c(C)nnc1CO	88613610	YHEHJNDTUBEPMU-UHFFFAOYSA-N	155.201	0.489	0	40	ACAB	in-vitro
CCOC(=O)c1ncns1	95764147	ROVRYWXBZOMWQE-UHFFFAOYSA-N	158.182	0.715	0	40	ACAB	in-vitro
Cn1ccc(CC(=O)OCC2CC2)n1	96007553	FQPLQBRGCYQNMT-UHFFFAOYSA-N	194.234	0.916	0	40	ACAB	
Cn1[nH]cc2c(=O)nc(Cl)nc1-2	100367670	GKPQKFYIPCBZGJ-UHFFFAOYSA-N	184.586	0.262	0	40	ACAB	
O=[N+]([O-])C=C(S)S	100640927	JQSMKARVLHXFPB-UHFFFAOYSA-N	137.185	0.922	0	40	ACAB	
CC1=C[C@@H](O)n2ncnc2N1	100931384	RWMGIWLOQYWCAD-RXMQYKEDSA-N	152.157	0.098	0	40	ACAB	
COCCO[C@H]1CN[C@H](C)C1	217863181	AUUMTOXCFLVOBA-HTQZYQBOSA-N	159.229	0.400	0	40	ACAB	
CN[C@H]1C[C@@]1(C)COC	218693992	HEYYWZKGDYZDTM-BQBZGAKWSA-N	129.203	0.631	0	40	ACAB	
CN(C)CCN1CCN[C@@H]2CCC[C@@H]21	225715738	JOQAZVHMACWVIE-MNOVXSKESA-N	197.326	0.374	0	40	ACAB	
COC(=O)[C@H]1Cc2cnn(C)c2C1	225795958	QUJOVVGQSIRSHV-LURJTMIESA-N	180.207	0.308	0	40	ACAB	
CCOC(=O)C=C1CNC1	306194328	FUWQDVDBFGIPMU-UHFFFAOYSA-N	141.170	0.079	0	40	ACAB	
Cc1ccnc(N(C)[C@H]2CC[C@@H]2O)n1	585297387	CATAHGPIHANLJL-IUCAKERBSA-N	193.250	0.745	0	40	ACAB	
CCNC(=O)NCc1cc(C)ncn1	585383500	ITHZCJFDQBBTLI-UHFFFAOYSA-N	194.238	0.604	0	40	ACAB	
COC(=O)c1cc(C)nc(N)n1	333359	SLLDMQQVCIJNKE-UHFFFAOYSA-N	167.168	0.154	0	40	ACAB	
CC(=O)[C@H](C)P(=O)(O)O	1572443	YIJMFMMPOQNGSW-BYPYZUCNSA-N	152.086	0.142	0	40	ACAB	
C[C@@H]1CS[C@H](C)C(=O)N1	1758927	NSTLWQIRFPUZJP-RFZPGFLSSA-N	145.227	0.626	0	40	ACAB	
CCSc1nncn1N	2554082	FXSVQRANRHJRID-UHFFFAOYSA-N	144.203	0.104	0	40	ACAB	
Nc1ccc2c(c1)C[C@@H](N)C2	4202844	FZOKDSSCQAFGDX-VIFPVBQESA-N	148.209	0.695	0	40	ACAB	
N[C@@H]1CCC[C@H]2NCCC[C@@H]12	4202974	FGENKZYTIJQYAF-DJLDLDEBSA-N	154.257	0.866	0	40	ACAB	
CCC(=O)S	4775268	KOODSCBKXPPKHE-UHFFFAOYSA-N	90.147	0.853	0	40	ACAB	
CC(=O)N1[C@H](O)C[C@@H](C)N1C(C)C	5355865	KXMJYIWRTKKESC-VXNVDRBHSA-N	186.255	0.571	0	40	ACAB	
C[C@]1(C(=O)O)CCOC1=O	5664865	OCGGZLKMMJSXBM-ZCFIWIBFSA-N	144.126	0.024	0	40	ACAB	
Cc1ccnc(NN=O)n1	6523327	SVCROPCTVLPJKJ-UHFFFAOYSA-N	138.130	0.878	0	40	ACAB	
NCCNC(=O)Cc1ccccc1	19276240	ZIMOHSZCIYGHAR-UHFFFAOYSA-N	178.235	0.304	0	40	ACAB	in-vitro
CC(C)CNC(=O)[C@H]1CCCCN1	19413018	DRVXUMFNQUQULU-SECBINFHSA-N	184.283	0.901	0	40	ACAB	
Cn1nc(N)c(Cl)c1C(=O)O	20314000	FKLBITCNEZKXJD-UHFFFAOYSA-N	175.575	0.354	0	40	ACAB	
N[C@@H]1Cc2ccc3c(c2C1)OCO3	27763467	AHYFDWHTTFREHS-SSDOTTSWSA-N	177.203	0.841	0	40	ACAB	
C[C@H](O)c1cnccn1	32134892	LRQUNKQRPBWOQQ-YFKPBYRVSA-N	124.143	0.530	0	40	ACAB	biogenic,in-vitro
CC[C@@H](C)[C@@H](C(=O)O)n1cnnn1	32500133	QKVFWZCIQNAKHY-RITPCOANSA-N	184.199	0.345	0	40	ACAB	
C[C@H]1CN([C@@H](C)C(=O)O)C[C@H](C)O1	34650843	MXAGXWIBRZPNRW-FXQIFTODSA-N	187.239	0.569	0	40	ACAB	
COc1ccc([C@H](N)CN)cc1OC	35677122	DFMKPNCVQPNVSQ-MRVPVSSYSA-N	196.250	0.662	0	40	ACAB	
C[C@](N)(CO)c1ccccc1F	38124603	NFTKEZKFDCYCJG-VIFPVBQESA-N	169.199	0.992	0	40	ACAB	
OCc1nnc(C2CC2)o1	42383639	JCYNQTKDMQIYBZ-UHFFFAOYSA-N	140.142	0.439	0	40	ACAB	in-vitro
COc1ccc(CNC(C)C)nn1	51523730	WLVMPUFLPHWRCP-UHFFFAOYSA-N	181.239	0.983	0	40	ACAB	
Cc1cccc(N2CC[C@H](O)C2)n1	61707368	ZOOCBEPIAVAURS-VIFPVBQESA-N	178.235	0.961	0	40	ACAB	
CN1CCCNC(C)(C)C1	62566270	GNFASXVYRCRJLO-UHFFFAOYSA-N	142.246	0.690	0	40	ACAB	
NCCc1c[nH]c(-c2ccccn2)n1	71500171	KFIOEZNXWWZFOI-UHFFFAOYSA-N	188.234	0.973	0	40	ACAB	
C[C@H]1CN(c2ncc(F)cn2)CCN1	72203159	ANEIKEVMBKNNJN-ZETCQYMHSA-N	196.229	0.414	0	40	ACAB	
CCCCNC(=O)c1cnn(C)c1	74716946	UBKVTACQCFWUOV-UHFFFAOYSA-N	181.239	0.950	0	40	ACAB	
O=C(CNCCO)c1ccco1	79436026	KAJFPRQWGGRFAI-UHFFFAOYSA-N	169.180	0.044	0	40	ACAB	
Cc1nc2cccc(C=O)n2n1	82405163	XZKJBWANAGDPKY-UHFFFAOYSA-N	161.164	0.850	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H](C(=O)O)N(C)C(C)=O	82525826	TZVQLYPYRSPMCQ-XPUUQOCRSA-N	187.239	0.964	0	40	ACAB	
OCc1ncnn1CC(F)F	84000772	UUHFGAPRERVWQL-UHFFFAOYSA-N	163.127	0.036	0	40	ACAB	in-vitro
O[C@@H]1CCCN(CCCF)C1	88026785	DKXDHPPEQGKVTR-MRVPVSSYSA-N	161.220	0.803	0	40	ACAB	
O=c1ccc2c([nH]1)CCNCC2	88343007	RUKIUNRGGVVJAX-UHFFFAOYSA-N	164.208	0.063	0	40	ACAB	
Cc1ccc(COC[C@H](O)CN)cc1	95096255	OFAYSJJPLVUVGO-LLVKDONJSA-N	195.262	0.831	0	40	ACAB	
CCOC(=O)/C=C1\NC(=O)CS1	95628205	GFDHQCVQEZVPRQ-ZZXKWVIFSA-N	187.220	0.254	0	40	ACAB	
CCc1ncn([C@H]2CCCNC2)n1	96511138	BLELCNABTZNROZ-QMMMGPOBSA-N	180.255	0.765	0	40	ACAB	
COC(=O)[C@H]1CN(C(C)C)CCO1	98096564	JJBOTQBQXSSOAE-MRVPVSSYSA-N	187.239	0.269	0	40	ACAB	in-vitro
NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	101685756	RKSWLMCWQKHBKD-AXMZGBSTSA-N	123.199	0.990	0	40	ACAB	
CCOC(=O)[C@@H]1CCO1	104842576	KWGPSDZDBAGXEY-YFKPBYRVSA-N	130.143	0.338	0	40	ACAB	
OC1C[C@H]2CC[C@H](C1)C21OCCO1	137190656	FPZARQSEVWGCES-HTQZYQBOSA-N	184.235	0.910	0	40	ACAB	
CN1C[C@H](CO)OC(C)(C)C1	158728194	NOGFNQSWMZUGCI-SSDOTTSWSA-N	159.229	0.088	0	40	ACAB	
Cn1ncc2c1C[C@H](CN)CCC2	575423970	IMBRBCJHQUAGEZ-MRVPVSSYSA-N	179.267	0.874	0	40	ACAB	
CCn1nnnc1-c1cccnc1N	685938057	IDBFTWNJWJRBNQ-UHFFFAOYSA-N	190.210	0.337	0	40	ACAB	
CC(=O)N1CC(C(C)(C)N)C1	952983479	OQYHHXAMQFZJQF-UHFFFAOYSA-N	156.229	0.202	0	40	ACAB	
Nc1nc2c(s1)CCc1nonc1-2	477550	NAAOFVSFVCGCPT-UHFFFAOYSA-N	194.219	0.874	0	40	ACAB	
CCCOC(=O)CCC(=O)N(C)C	1687987	NSVZGXOBRHRJCT-UHFFFAOYSA-N	187.239	0.808	0	40	ACAB	
CCOC(=O)C(=O)Cc1ccccn1	1706866	RUDKNKYELWRKKA-UHFFFAOYSA-N	193.202	0.756	0	40	ACAB	
C[n+]1[nH]c(=O)oc1-c1ccccc1	1711853	XPMSBWFTJCFHQU-UHFFFAOYSA-O	177.183	0.459	0	40	ACAB	
CC1CCN(CCC(N)=O)CC1	2633257	LUFVSSFWTHHDAJ-UHFFFAOYSA-N	170.256	0.594	0	40	ACAB	
O=Cc1ccnc2nccnc12	11919332	YEGOMKCYWLUVKT-UHFFFAOYSA-N	159.148	0.837	0	40	ACAB	in-vitro
C1S[C@H]2CN[C@@H]1C2	12362982	LTQBUWVDIKUNHJ-RFZPGFLSSA-N	115.201	0.464	0	40	ACAB	
CN(C)CCN1CCCN(C)CC1	19364953	AWGYUCGTGJTRBF-UHFFFAOYSA-N	185.315	0.186	0	40	ACAB	
Nc1ncnc2c1CCCC2	24625226	JNNNEXWZHCXUOD-UHFFFAOYSA-N	149.197	0.938	0	40	ACAB	in-vitro
O[C@H]1COc2ncccc21	25922385	MMDXUEZJGJQZDK-LURJTMIESA-N	137.138	0.507	0	40	ACAB	
O=C(O)c1nc(-c2cnccn2)no1	26423242	YSLWFMVPQCLGIV-UHFFFAOYSA-N	192.134	0.225	0	40	ACAB	
CC[C@@H](N)CC(=O)OC	34353519	STSLIPZQSYMYNW-RXMQYKEDSA-N	131.175	0.287	0	40	ACAB	
CC(C)(C)[C@@H](NC(N)=O)C(=O)O	34402778	JDFUKHCIGQJBDY-BYPYZUCNSA-N	174.200	0.154	0	40	ACAB	in-vitro
NCc1ccc2[nH]nc(N)c2c1	35570191	KVMMHNZNFNONKD-UHFFFAOYSA-N	162.196	0.604	0	40	ACAB	in-vitro
C[C@H](CC(=O)O)N1CCCC1=O	37461740	JVHJWGZXOKIVSU-ZCFIWIBFSA-N	171.196	0.472	0	40	ACAB	
OCC1(N2CCCC2)CC1	39078928	WNGRWEFUIAQVHA-UHFFFAOYSA-N	141.214	0.607	0	40	ACAB	
Cc1ccc([C@@H](O)C(=N)N)cc1	39135072	VPSRRMUHLFPMDH-MRVPVSSYSA-N	164.208	0.964	0	40	ACAB	
NC[C@@H](c1ccccc1)c1nn[nH]n1	40565429	QBEBHHPDCIMWON-QMMMGPOBSA-N	189.222	0.290	0	40	ACAB	
C[C@H](NCCO)c1nccs1	45206157	DGAAWOWMSRPPTO-LURJTMIESA-N	172.253	0.786	0	40	ACAB	
C[C@@H]1CC[C@H](CO)N1	57348539	JMGBOXZFLWUSLH-PHDIDXHHSA-N	115.176	0.119	0	40	ACAB	in-vitro
Cn1cc2c(n1)CC[C@@H](C(=O)O)C2	74304001	DOCNLRCKXGWTOI-ZCFIWIBFSA-N	180.207	0.610	0	40	ACAB	
COc1nccnc1CNC(C)C	79438459	GWPMTGPFGKYQSU-UHFFFAOYSA-N	181.239	0.983	0	40	ACAB	
O=C(O)C[C@@H]1CCCNC(=O)C1	83271645	BXRYJUIICZGSSL-ZCFIWIBFSA-N	171.196	0.377	0	40	ACAB	
O=C1CC[C@H]2[C@@H](CCN2CC2CC2)N1	96056456	SHSVNFZZICRCTC-ZJUUUORDSA-N	194.278	0.749	0	40	ACAB	
O[C@H]1CCCn2cnnc21	96509908	MVCKCFNBLYFTSC-YFKPBYRVSA-N	139.158	0.105	0	40	ACAB	
CCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N	100079361	UIFFSCXLBNDAFP-JBDRJPRFSA-N	183.251	0.923	0	40	ACAB	
Cn1ccc(Cl)nc1=O	196572762	UPKNOLFEOKRKRE-UHFFFAOYSA-N	144.561	0.434	0	40	ACAB	
Cn1cc(C[C@H]2C[C@@H]2C(=O)O)cn1	217825828	AIIRXJYPMXQGOH-YUMQZZPRSA-N	180.207	0.683	0	40	ACAB	
C[C@@H]1C[C@H](CN)CCN1	217879646	KAYRFWPPZRXSPK-RNFRBKRXSA-N	128.219	0.333	0	40	ACAB	
CON(C)C(=O)C1(C)COC1	238855961	UIVUBGFVUYVVPX-UHFFFAOYSA-N	159.185	0.043	0	40	ACAB	in-vitro
NC[C@@H]1C[C@H]1[C@H]1CCCO1	242390185	ACVLNHCGIPDVNU-XLPZGREQSA-N	141.214	0.760	0	40	ACAB	
OS1=C=CNC1=S	604941922	MWLSILSUELUWMY-UHFFFAOYSA-N	133.197	0.531	0	40	ACAB	
Cc1cc(N2CCOCC2)nnc1C	1889059912	OJEOBTJYWDIDEU-UHFFFAOYSA-N	193.250	0.930	0	40	ACAB	
COC(=O)c1ccc(NC(N)=O)cc1	1603252	KGMJUOYXNFIYEO-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	
COc1cc(=O)n2c(n1)SCCC2	2239943	MOUHHDAGMSAVOR-UHFFFAOYSA-N	198.247	0.748	0	40	ACAB	
CCOC(=O)[C@@](C)(O)CC	5923633	KIYWRWLZHQZKKD-ZETCQYMHSA-N	146.186	0.711	0	40	ACAB	endogenous,in-man
C[C@@H](SCC(=O)O)C(=O)O	6852750	UEHXJEXLYJVLTJ-GSVOUGTGSA-N	164.182	0.277	0	40	ACAB	
C[C@H]1COCC(C)(C)N1	11950148	AGPVNWQUXQKCQJ-LURJTMIESA-N	129.203	0.773	0	40	ACAB	
COC(=O)c1cc(C)nc2ncnn12	12397237	KFTANUIDBRNUDU-UHFFFAOYSA-N	192.178	0.219	0	40	ACAB	
NC(=O)C12C[C@@H]3CC(C[C@@H](C3)C1)C2=O	12416870	VZKFGHWXBWYJAH-MHMPNKDASA-N	193.246	0.867	0	40	ACAB	
N#CN1CCC1	13529472	VEYKJLZUWWNWAL-UHFFFAOYSA-N	82.106	0.173	0	40	ACAB	
C[C@H](NN)c1cccc(O)c1	19399362	DHCIEOLMZMJEQR-LURJTMIESA-N	152.197	0.917	0	40	ACAB	
Cc1nnc2ccc(N)cn12	19753800	ZGMBAAKNRODXAK-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CC(C)[C@]1(O)CC[C@@](C)(O)[C@H](O)C1	34455188	RKROZYQLIWCOBD-BBBLOLIVSA-N	188.267	0.669	0	40	ACAB	biogenic,in-vitro
O=C(O)c1nc2ccccc2n1O	35577532	IHROBPZWETYCBZ-UHFFFAOYSA-N	178.147	0.972	0	40	ACAB	
CC(=O)N[C@H](C)C1CCNCC1	35689548	BPRBTTFXQRPWER-SSDOTTSWSA-N	170.256	0.511	0	40	ACAB	in-vitro
C[C@H](O)C(=O)N1CCCCCC1	36757520	UMVSNQCZRLAJLT-QMMMGPOBSA-N	171.240	0.770	0	40	ACAB	
Nc1cc2nonc2c2nonc12	38846298	UZRYOSOQKRHFGL-UHFFFAOYSA-N	177.123	0.341	0	40	ACAB	
Cc1c[nH]c2nc(N)nc(N)c12	39116154	SJAHHPKPEWRAMH-UHFFFAOYSA-N	163.184	0.431	0	40	ACAB	in-vitro
CCn1cccc(N)c1=O	50445440	UUSRDESYSIHKNV-UHFFFAOYSA-N	138.170	0.450	0	40	ACAB	in-vitro
C[C@@H](CO)NCC1CCOCC1	52172078	RYAGKWYTKNIWTF-QMMMGPOBSA-N	173.256	0.383	0	40	ACAB	
CC[C@H](O)C(F)(F)C(=O)O	52266227	RLFXUHFTSMNNLS-VKHMYHEASA-N	154.112	0.477	0	40	ACAB	
O=C1CC[C@]2(C(=O)O)CCCN12	72266213	VHTGIQCESNEYRT-QMMMGPOBSA-N	169.180	0.226	0	40	ACAB	in-vitro
O=Cc1c(F)ncnc1F	75629728	XRJBAEDYOKHTEO-UHFFFAOYSA-N	144.080	0.567	0	40	ACAB	
CCC1CNC1	78730554	YEJFTVJRCUPIOV-UHFFFAOYSA-N	85.150	0.616	0	40	ACAB	
COC(=O)C[C@H](O)C(C)C	82028071	HIUDWDUEXPJHRR-LURJTMIESA-N	146.186	0.566	0	40	ACAB	in-vitro
F[C@@H]1CC[C@H]2CNC[C@@H]12	82164057	PKNAKQWUHJAFLA-RRKCRQDMSA-N	129.178	0.954	0	40	ACAB	in-vitro
NCc1ccnc(O[C@@H]2CCOC2)c1	82452619	GVQQUBYWNCZJSW-SECBINFHSA-N	194.234	0.708	0	40	ACAB	in-vitro
CCCn1cnc(CN)c1	82522312	IXCXEIKYYFMEJP-UHFFFAOYSA-N	139.202	0.752	0	40	ACAB	
C[C@@H]1O[C@H](C)[C@H](N)[C@H]1C	83524199	KTYSMWXLTWWJAY-VWDOSNQTSA-N	129.203	0.757	0	40	ACAB	
OCc1cc(Cl)cnc1CO	91351677	NHIQZTSRHFTESL-UHFFFAOYSA-N	173.599	0.720	0	40	ACAB	
CCOC(=O)[C@H]1CCOCCC1=O	95764291	FTRZAHWLSIAJSW-ZETCQYMHSA-N	186.207	0.545	0	40	ACAB	in-vitro
Nc1cc2n(n1)CCCO2	96029449	CRAAVDCTMCOCNX-UHFFFAOYSA-N	139.158	0.248	0	40	ACAB	
CC1=NC(=O)CC(O)=C1	100044467	LUTKSHVMSBALJW-UHFFFAOYSA-N	125.127	0.820	0	40	ACAB	
CCOC(=O)[C@H]1NC[C@H]2C[C@@H]21	100284649	QJFZMDWMBRUEMA-VQVTYTSYSA-N	155.197	0.157	0	40	ACAB	
Cc1cnc2n1CC[C@H](N)C2	107311354	CMIAKKHCLZTHMZ-ZETCQYMHSA-N	151.213	0.465	0	40	ACAB	
Nc1ccc2c(n1)OCCO2	118573865	BNVIQBMDOURVEK-UHFFFAOYSA-N	152.153	0.435	0	40	ACAB	
NC[C@@H](O)[C@H]1COc2ccccc21	217548265	CSQRMTNUWYLAQQ-DTWKUNHWSA-N	179.219	0.482	0	40	ACAB	
COC(=O)c1ccc(C)nc1C=O	225384316	DAISSGCHSFIRMV-UHFFFAOYSA-N	179.175	0.989	0	40	ACAB	
CO[C@H]1[C@H]2CCC[C@H]2N[C@H]1C(=O)O	245204908	JDFKNYRBBHGRDI-OSMVPFSASA-N	185.223	0.227	0	40	ACAB	
COC[C@](C)(O)CNC1CSC1	308142649	IDXKMIDJGUWLAO-MRVPVSSYSA-N	191.296	0.089	0	40	ACAB	
CCCN(CCC)CC(N)=O	1644049	XZQWFOMYAIGUFX-UHFFFAOYSA-N	158.245	0.594	0	40	ACAB	
O=C(O)C1=CCC[C@H]2C(=O)OCC[C@H]12	1679046	KDURBVWVKPMAQB-HTRCEHHLSA-N	196.202	0.971	0	40	ACAB	
Cn1cc(C(=O)Nc2ccon2)cn1	2760076	ZOMAWCXNLYZZKZ-UHFFFAOYSA-N	192.178	0.660	0	40	ACAB	
Cc1ccccc1NC(=O)C(N)=O	3072904	XFTCTIUGPXKKMJ-UHFFFAOYSA-N	178.191	0.419	0	40	ACAB	
CC(=O)N[C@@H]1SC=CN1C	3304891	UCIRXUBZINYQOS-LURJTMIESA-N	158.226	0.556	0	40	ACAB	
O=C(O)[C@]12CCCC[C@H]1CNC2	4203765	OYGHXKZRQIOTKL-CBAPKCEASA-N	169.224	0.851	0	40	ACAB	
O=P(O)(O)[C@H]1CCCC[C@@H]1O	4670450	UYKPJZCJGSRCFI-WDSKDSINSA-N	180.140	0.468	0	40	ACAB	
O=C(O)CNc1ccc(Cl)nn1	8732293	WBBXOKRECPFAGF-UHFFFAOYSA-N	187.586	0.627	0	40	ACAB	in-vitro
CCC(O)(CC)CN	11755849	OFAPYHPFMXHSQJ-UHFFFAOYSA-N	117.192	0.496	0	40	ACAB	in-vitro
N[C@H]1CCn2ccnc2C1	18558582	GXBHQCWHAXZEFI-LURJTMIESA-N	137.186	0.157	0	40	ACAB	in-vitro
CC(C)C(=O)N[C@H]1CCCNC1	19384804	LUQMAIJPUJURSU-QMMMGPOBSA-N	170.256	0.511	0	40	ACAB	in-vitro
CC(C)(C)C(=O)N[C@@H]1CCCNC1	19386679	LIWLHRSKINQNMI-MRVPVSSYSA-N	184.283	0.901	0	40	ACAB	in-vitro
CNCCCn1ccnc1	21993552	ZPMDRIAJBDFGCZ-UHFFFAOYSA-N	139.202	0.493	0	40	ACAB	in-vitro
Cc1c(C(=O)O)sc(=O)n1C	33503320	LCLLGOVNXUUPMB-UHFFFAOYSA-N	173.193	0.453	0	40	ACAB	
CCNCc1cnccn1	34977664	FPHBLTQIFQMUDE-UHFFFAOYSA-N	137.186	0.586	0	40	ACAB	
NC[C@@H]1CC[C@H](C(F)(F)F)NC1	36855395	VQZZQUIDFNQMKB-NTSWFWBYSA-N	182.189	0.876	0	40	ACAB	
COC1CCN(CC(=O)O)CC1	37115727	MEZLFBXXWPDLSH-UHFFFAOYSA-N	173.212	0.182	0	40	ACAB	
NC1(C(=O)NCC2CC2)CCCC1	37479367	MCOHJMAPISWQMP-UHFFFAOYSA-N	182.267	0.784	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C[C@@H](OC)O[C@H]1OC	39306809	KOTZIJSZRBWTCM-VMHSAVOQSA-N	190.195	0.141	0	40	ACAB	
O=C(Nc1nc[nH]n1)c1ccccn1	40071197	HMPHBNFDYPYVEM-UHFFFAOYSA-N	189.178	0.452	0	40	ACAB	
c1noc([C@@H]2CCCNC2)n1	40454050	LFGAVXRHHARQKL-ZCFIWIBFSA-N	153.185	0.537	0	40	ACAB	in-vitro
CNC1(C(=O)O)CCC1	52140241	ZGIIYBQFEOZGIX-UHFFFAOYSA-N	129.159	0.213	0	40	ACAB	
Cc1nc2n(c1C)CCNC2	57217724	RONCKQCCYTWWAI-UHFFFAOYSA-N	151.213	0.603	0	40	ACAB	in-vitro
CC1(C)CC1(C(=O)O)C(=O)O	59680749	WGVXKBCLWVEKFR-UHFFFAOYSA-N	158.153	0.572	0	40	ACAB	
N[C@@H]1CC[C@@H](c2ccccc2)NC1=O	75579856	YMCIWBQWDBAHOC-ZJUUUORDSA-N	190.246	0.965	0	40	ACAB	
CCN(CCO)[C@H]1CCN(C)C1	79405919	SYHNFJKDIUFPOE-VIFPVBQESA-N	172.272	0.005	0	40	ACAB	
O=C(c1csnn1)N1CCCC1	82238095	DOVMGHUEYWDLLA-UHFFFAOYSA-N	183.236	0.774	0	40	ACAB	
O=c1ccn(CC(F)(F)F)c(=O)[nH]1	82614939	IIQJAWAGVULOHQ-UHFFFAOYSA-N	194.112	0.099	0	40	ACAB	
Cc1nsc(OC[C@@H]2CCCN2)n1	83649426	UBVRAFKZFMEWSQ-ZETCQYMHSA-N	199.279	0.977	0	40	ACAB	
O=C1CC(c2cccnc2)=NCCN1	100631851	VECAHXXHWPTURX-UHFFFAOYSA-N	189.218	0.391	0	40	ACAB	in-vitro
COC[C@H]1C[C@@H](N)C1	104675177	ODSCCLNDZCWOMZ-IZLXSQMJSA-N	115.176	0.370	0	40	ACAB	
Cn1c(=O)[nH]c2cc(F)ccc2c1=O	114435152	GUYKFRPOXMFYIF-UHFFFAOYSA-N	194.165	0.366	0	40	ACAB	
O=Cc1ncc2cc[nH]c2n1	238698150	FWZNFDZNLBZOQU-UHFFFAOYSA-N	147.137	0.770	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@H]1CO	261314996	BGZYKNGWFHOYNS-NKWVEPMBSA-N	158.197	0.568	0	40	ACAB	
Cn1nc(C2CCC2)n(C)c1=O	585650944	IFSDBLZXFNBUGS-UHFFFAOYSA-N	167.212	0.386	0	40	ACAB	
CC(C)Cc1nnc(O)n1C	585652047	VRVVBAJPDALGKK-UHFFFAOYSA-N	155.201	0.719	0	40	ACAB	
O=C1OC[C@H]2[C@H]1[C@@H]1CC[C@H]2O1	409577	ZMBDOIYQGZHKEU-JWXFUTCRSA-N	154.165	0.337	0	40	ACAB	
NCCC[C@@H](N)c1ccncc1	6732085	JLRNZARUDYNHFC-SECBINFHSA-N	165.240	0.820	0	40	ACAB	
CCC12CNCC(C)(CNC1)C2=O	9134076	AEMWWKOGIPYPAJ-UHFFFAOYSA-N	182.267	0.165	0	40	ACAB	
N=C(Cc1ccc2c(c1)OCO2)NO	15446613	ZQMIHVUVBSFZJX-UHFFFAOYSA-N	194.190	0.914	0	40	ACAB	
CNCCCn1ccnc1C	16941549	CEKYCCUKUIBFHB-UHFFFAOYSA-N	153.229	0.801	0	40	ACAB	in-vitro
Cc1cc(-c2nnc(S)n2C)n[nH]1	16957843	DZOQAVLMNGJBRW-UHFFFAOYSA-N	195.251	0.802	0	40	ACAB	
C[C@]1(O)CCC[C@@]1(C)O	17147987	IICHVFLQUNQPON-KNVOCYPGSA-N	130.187	0.672	0	40	ACAB	
Nc1cc(-c2ccco2)n[nH]c1=O	19342440	HVPBVUZTMBMPTQ-UHFFFAOYSA-N	177.163	0.612	0	40	ACAB	
Cc1nn2cc(C(=O)O)nc2s1	20357950	XPVBUTIMBWWGJS-UHFFFAOYSA-N	183.192	0.797	0	40	ACAB	
Cc1cc(C(=O)O)n2nccc2n1	20605034	DKWZJDGNCHMWAL-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	in-vitro
CNC(=O)[C@@H](NC(C)=O)C1CCCC1	32903810	DRPGRRCTPDJHDC-VIFPVBQESA-N	198.266	0.427	0	40	ACAB	
CCC[C@H](N)CN(C)C	36873586	VGKLIKFNHJTOTJ-ZETCQYMHSA-N	130.235	0.675	0	40	ACAB	
COc1cccc([C@@H](N)C(N)=O)c1	37460215	XSIPPQUCNSCVAR-MRVPVSSYSA-N	180.207	0.180	0	40	ACAB	
O=C(O)[C@@H]1C[C@H](F)CCN1	39065946	OLYSVYSYOXVFEP-UHNVWZDZSA-N	147.149	0.161	0	40	ACAB	
CCN(C)[C@H]1CCNC1	39077680	YVPGYPWDDYIQJP-ZETCQYMHSA-N	128.219	0.300	0	40	ACAB	in-vitro
COC(=O)c1ncsc1CO	57354274	FWYKYKRRHMRAQZ-UHFFFAOYSA-N	173.193	0.422	0	40	ACAB	
C[C@@H](O)[C@@H](N)C(=O)OC(C)(C)C	57933703	XASPGLPXANLVTJ-PHDIDXHHSA-N	175.228	0.036	0	40	ACAB	
Cc1nc([C@H]2CCNC2)n[nH]1	62132663	UQWFVUXCVOHHLM-LURJTMIESA-N	152.201	0.190	0	40	ACAB	
CC(C)(C)NCc1cnc(N)nc1	62717347	KVGLHKRFDIQDMQ-UHFFFAOYSA-N	180.255	0.947	0	40	ACAB	
C[C@H]1C[C@@H](O)Nc2nc(N)ccc21	62720647	JJJNUADTWIIIAU-YLWLKBPMSA-N	179.223	0.901	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H]1C(F)(F)F	70184934	PDWZJYCKCFENCX-QWWZWVQMSA-N	183.129	0.469	0	40	ACAB	
CNC(=O)[C@@H](N)c1ccc(C)s1	72417704	YPLHJXXHHLCHNN-ZETCQYMHSA-N	184.264	0.802	0	40	ACAB	
O=C1[C@@H]2CO[C@H]1C[C@H](C(=O)O)C2	74942115	SPZGSNMAJIJKKB-SRQIZXRXSA-N	170.164	0.065	0	40	ACAB	
O=C(O)c1cn2ccc(CO)cc2n1	75409094	MXBDZFJGNLPDHR-UHFFFAOYSA-N	192.174	0.525	0	40	ACAB	
CCN(CCN)C[C@H]1CCCN(C)C1	79406224	MIUWAOMCTHQMMU-NSHDSACASA-N	199.342	0.609	0	40	ACAB	
O[C@H]1CCNCC12CCOCC2	82400501	PIXLUSMZPCRFQX-QMMMGPOBSA-N	171.240	0.137	0	40	ACAB	
CN1CC=C(CC(=O)O)CC1	84230066	NGHHDNPKLRASHU-UHFFFAOYSA-N	155.197	0.723	0	40	ACAB	
Nc1ncn2ccccc12	84238757	XJAJIUWYCSBPEP-UHFFFAOYSA-N	133.154	0.917	0	40	ACAB	
O=C1CCC[C@H]2CNC[C@@H]12	95635237	BGXMXYKDFFAEKA-NKWVEPMBSA-N	139.198	0.575	0	40	ACAB	in-vitro
O=c1nn[nH]n1-c1ccnc(Cl)c1	141383899	GSEXUEMEWUBYQQ-UHFFFAOYSA-N	197.585	0.004	0	40	ACAB	
CN1CC[C@@H](O)[C@@H](F)C1	147267983	HYJMPMKNCACNOC-NTSWFWBYSA-N	133.166	0.021	0	40	ACAB	
OCCn1cc(NC2=NCCC2)cn1	217803253	QOGAUWIKVXDOOT-UHFFFAOYSA-N	194.238	0.480	0	40	ACAB	
CC1(C)C[C@@]1(N)CN	256051767	KLDUQYWOYTVYSC-ZCFIWIBFSA-N	114.192	0.073	0	40	ACAB	
O=C(N[C@@H]1CC[C@@H]1O)C1CCC1	585297376	BOQXSBCOESNSKQ-SFYZADRCSA-N	169.224	0.426	0	40	ACAB	
CCN(CC)C(=O)c1cn(C)nc1N	953018202	CSCMQSOHAKFQSY-UHFFFAOYSA-N	196.254	0.484	0	40	ACAB	
COC(=O)[C@@H]1C[C@@]1(C)C(=O)OC	160359	NDRULFBEMISCLM-YLWLKBPMSA-N	172.180	0.359	0	40	ACAB	
CCC[C@@H](CC(=O)O)[C@@H](N)C(=O)O	1631043	SJDAMSWTMYTHNO-CAHLUQPWSA-N	189.211	0.289	0	40	ACAB	
Cc1csc(N)[n+]1CCC(=O)O	1655493	MGCWQQJXIGXZSN-UHFFFAOYSA-O	187.244	0.401	0	40	ACAB	
COc1nn(C)c(=O)c2cccnc12	1717960	LCVULEDQBWMSFG-UHFFFAOYSA-N	191.190	0.337	0	40	ACAB	
CC[C@@H](O)[C@@H](C)O	3172324	XLMFDCKSFJWJTP-RFZPGFLSSA-N	104.149	0.138	0	40	ACAB	in-vitro
CCC(=O)N1CCN=C1SC	4119729	FOVIGSYZYGZUDB-UHFFFAOYSA-N	172.253	0.958	0	40	ACAB	
O[C@H]1C=CC=C(F)[C@H]1O	4262267	JSCDWTRUIYAHIC-NTSWFWBYSA-N	130.118	0.131	0	40	ACAB	
OC[C@@H]1C[C@H]2C=C[C@@H]1O2	4976364	FUCCKJSLKAHDNQ-XVMARJQXSA-N	126.155	0.322	0	40	ACAB	
O=C(Nc1ncn[nH]1)C(F)(F)F	5510755	YZJAOMRBFRWXNC-UHFFFAOYSA-N	180.089	0.306	0	40	ACAB	
CC(=O)N1CCCN(C(C)=O)CC1	5899949	OVISHFRELVUGMW-UHFFFAOYSA-N	184.239	0.087	0	40	ACAB	
NC(=S)NC(=O)c1cccs1	6513104	JVYGXRPHTDEIQO-UHFFFAOYSA-N	186.261	0.722	0	40	ACAB	in-vitro
Cn1nccc1COCCC(=O)O	12398863	GNHLCJUHXZQLBH-UHFFFAOYSA-N	184.195	0.411	0	40	ACAB	
C[C@H]1C=C[C@@H](C)N(C(N)=O)N1C(N)=O	17104970	CLUCKSSFDAZVFO-OLQVQODUSA-N	198.226	0.010	0	40	ACAB	
COC(=O)[C@@H](OC)C(C)C	22123402	SKLJCKZESWZYFG-LURJTMIESA-N	146.186	0.830	0	40	ACAB	
COCCNC(=O)c1cc(C)n(C)n1	28575596	UPUUEFAQKCKKFM-UHFFFAOYSA-N	197.238	0.105	0	40	ACAB	
CC(C)N1CCN(CCCO)CC1	35247931	RZUVZJCXTHNTJQ-UHFFFAOYSA-N	186.299	0.395	0	40	ACAB	
CCOCCc1cc(N)on1	36890183	WFRLMRKAOWYJOQ-UHFFFAOYSA-N	156.185	0.836	0	40	ACAB	in-vitro
Cc1ccc([C@@H](N)C(N)=O)cc1	37460205	QMVANIBXJYTCBD-MRVPVSSYSA-N	164.208	0.480	0	40	ACAB	
CCc1noc(COCC(=O)O)n1	41044882	MXROHXRNFGPUBI-UHFFFAOYSA-N	186.167	0.233	0	40	ACAB	
CC(C)(CN)CCS(C)(=O)=O	54634521	PVMUYZJMQKURPI-UHFFFAOYSA-N	179.285	0.406	0	40	ACAB	in-vitro
CC(C)Oc1cc(CO)nn1C	72226165	AGYZPNBNAIZKBI-UHFFFAOYSA-N	170.212	0.700	0	40	ACAB	
C=CC(=O)OCC(F)F	72265746	RQHBMXNWRDDZQR-UHFFFAOYSA-N	136.097	0.981	0	40	ACAB	
CC(C)[C@H](N)[C@]1(O)CCSC1	74308462	SVUJYBIHLSGBQB-YUMQZZPRSA-N	175.297	0.838	0	40	ACAB	
CO[C@]1(C)CCCNC1	79568422	RDXDQJARPYHCMD-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	in-vitro
COC(=O)c1ccc(CN)cc1OC	82164718	GNBQLMBPFKIXJX-UHFFFAOYSA-N	195.218	0.941	0	40	ACAB	in-vitro
COC[C@@]1(C)CNCCO1	83471345	FSALVRVLCSTUBB-SSDOTTSWSA-N	145.202	0.011	0	40	ACAB	
Cc1cc(OCCCN)n[nH]1	88156782	PDGHHTQEFCPEGH-UHFFFAOYSA-N	155.201	0.446	0	40	ACAB	
OCc1ccn(CCF)n1	95093818	PPOYVEAGQXXNGT-UHFFFAOYSA-N	144.149	0.345	0	40	ACAB	
CN(C#N)C1CC1	95348039	CPDBNQRPHYEKKL-UHFFFAOYSA-N	96.133	0.562	0	40	ACAB	
COC(=O)[C@@]12CCC[C@@H]1CNC2	95348054	HFQYLMMYIGSJBU-VXNVDRBHSA-N	169.224	0.549	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](CO)C1	100055361	LQUXXSRNBCFGDV-IZLXSQMJSA-N	144.170	0.178	0	40	ACAB	
FC1(F)[C@H]2CNC[C@H]1C2	100409358	OPKGZZULJOUJEV-RFZPGFLSSA-N	133.141	0.861	0	40	ACAB	
O=C1OC[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	102218347	WOJWXGGCIZZKFQ-WCTZXXKLSA-N	150.177	0.982	0	40	ACAB	
O=C1NCC[C@H]2C[C@@H]12	107114317	ADZAHAGYKIKDBM-CRCLSJGQSA-N	111.144	0.142	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H]2NCC[C@@H]2C1	107129575	NVFNCIZYUNIPTE-IWSPIJDZSA-N	183.251	0.938	0	40	ACAB	
C[C@@H]1CN([C@@H]2CC[C@@H]2O)C[C@@H](C)O1	307623657	QTLMMBKPFMRYCL-KYXWUPHJSA-N	185.267	0.619	0	40	ACAB	
CO[C@@H]1CCO[C@]2(CCNC2)C1	409426638	CSLHKJHODQRYOL-RKDXNWHRSA-N	171.240	0.544	0	40	ACAB	
CCOc1cc[n+]([O-])cc1	1620982	OWDMBYMZBXLZFT-UHFFFAOYSA-N	139.154	0.719	0	40	ACAB	
CC[C@H](N)[C@H](O)C(C)C	1759079	KHRLRJPSKWLLPI-NKWVEPMBSA-N	131.219	0.741	0	40	ACAB	
CC(=O)[C@]1(O)C[C@@H](C)N(C)C[C@H]1C	4837065	VARYFHQLQGDWFX-MRTMQBJTSA-N	185.267	0.667	0	40	ACAB	
CC(C)CN1CC[C@@H](CO)C1	11892492	ONWDHDUWKQHHCA-SECBINFHSA-N	157.257	0.957	0	40	ACAB	
NC1(C(=O)O)CC2(CC(C(=O)O)C2)C1	12506598	BDNCBINKHKRPQY-UHFFFAOYSA-N	199.206	0.043	0	40	ACAB	
COC(=O)CN1C[C@H](C)O[C@@H](C)C1	14194926	SQMYBHLEAHRHMZ-YUMQZZPRSA-N	187.239	0.269	0	40	ACAB	
OCCn1cnc2c(S)ncnc21	18158028	WLHQEGXWJYFPQL-UHFFFAOYSA-N	196.235	0.107	0	40	ACAB	biogenic
Cc1ccc(OCCNN)cc1	19168103	ZNXUPGYQQGUCID-UHFFFAOYSA-N	166.224	0.837	0	40	ACAB	
O=C(CNC1CC1)N1CCCC1	19400456	GIYFTXSIYOKWRF-UHFFFAOYSA-N	168.240	0.361	0	40	ACAB	
CCNCCCNC[C@H]1CCCO1	19736969	NDUDEOIPHQIRSQ-SNVBAGLBSA-N	186.299	0.755	0	40	ACAB	
C[C@H](CCC(=O)O)N(C)C	20439343	NYVQMWFPRPLDSH-ZCFIWIBFSA-N	145.202	0.801	0	40	ACAB	in-vitro
COC1(OC)CCC(O)CC1	32228463	RYJHSFHWUXQOPH-UHFFFAOYSA-N	160.213	0.910	0	40	ACAB	
CC(=O)CNC(=O)C(F)(F)F	34223277	MPCCFIWJOAALLV-UHFFFAOYSA-N	169.102	0.254	0	40	ACAB	
Cn1ncc2c1CCC[C@H]2O	35598583	ZMTBCFICMIVLDB-MRVPVSSYSA-N	152.197	0.790	0	40	ACAB	in-vitro
O=C1NCC2(CCCC2)N1	35653679	STDAKZWKFBEQBX-UHFFFAOYSA-N	140.186	0.612	0	40	ACAB	
CN1CCn2cc(C=O)nc2C1	36474306	IMLXOMJBYPJJOI-UHFFFAOYSA-N	165.196	0.141	0	40	ACAB	
CC(=O)[C@]12C[C@H]1COC2=O	38338333	VZJKPQWOJIHVMU-CAHLUQPWSA-N	140.138	0.139	0	40	ACAB	
C1CC2(CCN1)OCCS2	39297429	OAPBUOGJRXUBBH-UHFFFAOYSA-N	159.254	0.830	0	40	ACAB	
CCn1nnn(-c2cccs2)c1=O	40024310	FBUCLYAMXQTMFZ-UHFFFAOYSA-N	196.235	0.510	0	40	ACAB	
C[C@@H](Cc1cnn(C)c1)C(=O)O	50541264	VRENFGFZLQYHLS-LURJTMIESA-N	168.196	0.683	0	40	ACAB	
CCOCCN1CCNC[C@@H]1CC	68587362	BJVVBTNILPCHMW-JTQLQIEISA-N	186.299	0.707	0	40	ACAB	in-vitro
CC(=O)Cc1ncccc1C(=O)O	68592338	RWJGYXAGHDKMBA-UHFFFAOYSA-N	179.175	0.911	0	40	ACAB	in-vitro
CC(C)(C)C1CNC(=O)NC1	71256458	QJWIEKBYGQNWER-UHFFFAOYSA-N	156.229	0.962	0	40	ACAB	
S=C1NC[C@H]2CC[C@@H]1O2	72194340	HEAWCPGCWNVSHU-UHNVWZDZSA-N	143.211	0.465	0	40	ACAB	
Cc1c[nH]nc1[C@H]1CCCN1CCO	72356885	KJQPVJRYDPFFBE-SECBINFHSA-N	195.266	0.847	0	40	ACAB	
CC(C)[C@@H]1COCC1=O	76572104	KXHQTYQBODMDRE-LURJTMIESA-N	128.171	0.858	0	40	ACAB	
CC(=O)N(C1CCNCC1)C1CC1	79438213	RBDMALDPMMXVKF-UHFFFAOYSA-N	182.267	0.749	0	40	ACAB	
NC(=S)c1cccc(N)n1	81614444	GVFAJJVOTQJFES-UHFFFAOYSA-N	153.210	0.298	0	40	ACAB	in-vitro
Cn1ncc2c1C[C@@H](N)CC2	82408076	CLURULJDTMJORB-ZETCQYMHSA-N	151.213	0.236	0	40	ACAB	
Cc1cn(C)c(N)n1	82828813	LBNUVHAZHQZPHM-UHFFFAOYSA-N	111.148	0.311	0	40	ACAB	
Nc1ccnn1C[C@H]1CCOC1	90225588	ULUVRBKBIJMHJF-SSDOTTSWSA-N	167.212	0.502	0	40	ACAB	in-vitro
C[C@H]1[C@H](C)C[C@@H](O)CN1C	102981579	JTTKTZJDDQRYJR-GJMOJQLCSA-N	143.230	0.707	0	40	ACAB	
NCc1nc2ccc(O)cc2[nH]1	107288089	IUZQNGPOILUEOU-UHFFFAOYSA-N	163.180	0.727	0	40	ACAB	
COc1ccc([SH](=O)=O)cc1	150339282	XUNSZADDFLWFOL-UHFFFAOYSA-N	172.205	0.666	0	40	ACAB	in-vivo
CC1(C)CCC[C@H](O)[C@@H]1N	211786404	BKTYQZRIVJTLEP-BQBZGAKWSA-N	143.230	0.885	0	40	ACAB	
CN(C)CCN1CCN[C@H]2CCC[C@H]21	218841817	JOQAZVHMACWVIE-WDEREUQCSA-N	197.326	0.374	0	40	ACAB	
CCn1ncc2c1C[C@@H](C(N)=O)CC2	575422851	CXWWIZUTKOEGSE-ZETCQYMHSA-N	193.250	0.493	0	40	ACAB	
CC(=O)NC12CC(C(C)(C)O)(C1)C2	952985107	XVJYPGWLXZIFIA-UHFFFAOYSA-N	183.251	0.816	0	40	ACAB	
c1cnn(Cc2nnco2)c1	1775985840	BJHRPYBRDLVBCZ-UHFFFAOYSA-N	150.141	0.314	0	40	ACAB	
Cc1cn([C@H]2CCCO2)c(=O)[nH]c1=O	1697911	RAAYJODWWOGQAU-SSDOTTSWSA-N	196.206	0.154	0	40	ACAB	
CC(=O)C(C)(C)OCCOCCO	3040302	AMTHAONCJZRGTA-UHFFFAOYSA-N	190.239	0.380	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](C)C1=O	8534409	XLXHNYUBTZYEQX-PHDIDXHHSA-N	156.181	0.775	0	40	ACAB	in-vitro
CC[C@H](C)[C@H](N)C(=O)NCCOC	11959271	SGHHEAADMPCZKO-YUMQZZPRSA-N	188.271	0.122	0	40	ACAB	
Nc1ccc([S@](=O)O)cc1	12410420	YSEBWPQBEDKBBV-UHFFFAOYSA-N	157.194	0.849	0	40	ACAB	
CSc1nc(N)n(C)n1	17024981	IPNJAXGQPBLGQA-UHFFFAOYSA-N	144.203	0.119	0	40	ACAB	
CCn1c(C)cnc1NN	17773968	FGGSOGNDBIDCCI-UHFFFAOYSA-N	140.190	0.497	0	40	ACAB	
NN[C@H]1C[C@H]2CC[C@@H]1C2	19170066	LVNOTBRXUIUZQB-XVMARJQXSA-N	126.203	0.638	0	40	ACAB	
COCCNC[C@H]1CCOC1	19881684	KPXQKDHXRUSCKB-MRVPVSSYSA-N	159.229	0.259	0	40	ACAB	
COCC(=O)Nc1ccc(F)c(N)c1	20157430	RRFFPWRPAQGFDA-UHFFFAOYSA-N	198.197	0.993	0	40	ACAB	
O=C(O)c1cccc(-n2ccnc2)n1	20357744	GWEGTYZDIZZFDF-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
OCCc1ccc(OC[C@@H]2CO2)cc1	22016641	XGTFFRCLROZLAD-LLVKDONJSA-N	194.230	0.999	0	40	ACAB	in-vitro
CCc1nn(C)cc1N	26545515	UKABDLDJXDRWRP-UHFFFAOYSA-N	125.175	0.565	0	40	ACAB	in-vitro
COC(=O)/C=C\CCO	31749325	AULQDMBDCMKXLS-RQOWECAXSA-N	130.143	0.098	0	40	ACAB	
CC1CCN([C@H](C)C(N)=O)CC1	32023547	HUBXBOUOLUITDJ-MRVPVSSYSA-N	170.256	0.592	0	40	ACAB	
COc1c(CNC2CC2)c(C)nn1C	34825783	ACNUYIMXCYJAFA-UHFFFAOYSA-N	195.266	0.989	0	40	ACAB	
OCc1cc2n(n1)CCCC2	36473360	ZHAXPVWSJMLLDM-UHFFFAOYSA-N	152.197	0.712	0	40	ACAB	in-vitro
OCCNc1ccc(F)cn1	41045342	CYQKGFDLKRSAOZ-UHFFFAOYSA-N	156.160	0.625	0	40	ACAB	
C[C@@H](O)COC(=O)O	42530232	YOERPQLYFMDZSD-GSVOUGTGSA-N	120.104	0.062	0	40	ACAB	
COC(=O)[C@H]1[C@H]2C=C[C@@H]2[C@H]1C(=O)OC	45027731	BHTZSGIDPNEUGW-DKXJUACHSA-N	196.202	0.381	0	40	ACAB	
Cc1cc2n[nH]c(=O)n2c(C)n1	45955771	QAUDHGOUQPZWSL-UHFFFAOYSA-N	164.168	0.034	0	40	ACAB	
Cc1ccc(-n2cc(C=O)cn2)nn1	49960963	HXMGLBGAXDOHBW-UHFFFAOYSA-N	188.190	0.783	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H](N2CCCCC2)CN1	59480849	NPZYGMDQFMWGGJ-BDAKNGLRSA-N	198.266	0.287	0	40	ACAB	
CCNc1ncc(CNC)cn1	62717531	CXBPXHSWWBJKTB-UHFFFAOYSA-N	166.228	0.628	0	40	ACAB	
c1ccc(CN[C@@H]2CCOC2)nc1	70964090	ACZWPJLTWZFNIP-SNVBAGLBSA-N	178.235	0.960	0	40	ACAB	
C[C@](O)(CN)c1cccnc1	71494347	BGVQBXUOCRUYHK-QMMMGPOBSA-N	152.197	0.248	0	40	ACAB	
C[C@@]1(N)CN2CCC1CC2	71864052	PLFBGAXIQJPOEX-MRVPVSSYSA-N	140.230	0.429	0	40	ACAB	
NCCC[C@@H]1CCC[C@H]1O	76575994	CPFCAUANGFSTPN-JGVFFNPUSA-N	143.230	0.886	0	40	ACAB	in-vitro
OCC1([C@@H](O)C2CC2)CC1	79163379	ZHTMTNCJHMWEKK-ZETCQYMHSA-N	142.198	0.530	0	40	ACAB	
CC(=O)N1CC[C@H](NC2CC2)C1	79437453	MTEJQFDBGYDGNX-VIFPVBQESA-N	168.240	0.359	0	40	ACAB	
O=c1[nH]c(Cl)nc2cc[nH]c12	82101606	BOTDTBVMCJWRRM-UHFFFAOYSA-N	169.571	0.905	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)COC1CNC1	95775581	RNKFZOZDIOOBEB-UHFFFAOYSA-N	187.239	0.317	0	40	ACAB	
COC(=O)c1cc(C)nn1CC(=O)O	107188374	XIACUYGJXAXOHA-UHFFFAOYSA-N	198.178	0.063	0	40	ACAB	
C[C@H]1[C@H]2CCN1C[C@H](N)C2	139783244	OFHDKCBZRNSHMN-BIIVOSGPSA-N	140.230	0.428	0	40	ACAB	
O=C(c1ccccn1)C1CNC1	149500087	NDUDKHVDZNIGIX-UHFFFAOYSA-N	162.192	0.484	0	40	ACAB	
CCN1C(=O)[C@H](CN)CC[C@H]1C	217543771	JCXWGVVLSACXNO-SFYZADRCSA-N	170.256	0.592	0	40	ACAB	
C[C@@]12CC[C@H](O)[C@@H](CN1)C2	225797186	NBFJGLBJKQMASU-CSMHCCOUSA-N	141.214	0.509	0	40	ACAB	
O=C1N[S@](=O)Nc2sccc21	257198328	ZCLYHVPITYKERB-NSHDSACASA-N	188.233	0.482	0	40	ACAB	
Cc1oncc1CN1CCC[C@@H]1CO	336200140	WXUVPPWZJWIISO-SNVBAGLBSA-N	196.250	0.940	0	40	ACAB	
OCc1ccc(OCCF)nc1	1776010759	ZILMNOYVVYLOAY-UHFFFAOYSA-N	171.171	0.922	0	40	ACAB	
O=C1COc2cc(O)cc(O)c21	1562288	OPSLRXQDYBYKHC-UHFFFAOYSA-N	166.132	0.673	0	40	ACAB	biogenic,in-vitro
Nc1ccccc1P(=O)(O)O	1594775	BMYBKYQDGKGCSU-UHFFFAOYSA-N	173.108	0.072	0	40	ACAB	
COC(=O)[C@H](C)NC(=O)C(F)(F)F	2145544	JMVPNAUEPQEDJW-VKHMYHEASA-N	199.128	0.226	0	40	ACAB	
O[C@]1(C(F)(F)F)CC=NO1	4289014	CBDSQULSETVXPZ-GSVOUGTGSA-N	155.075	0.643	0	40	ACAB	
c1coc([C@H]2CNCCO2)c1	11802989	UGXGFMVISDIEQB-MRVPVSSYSA-N	153.181	0.941	0	40	ACAB	in-vitro
CNCCC1CCN(C)CC1	15423965	LXOHRGNKVCNGJD-UHFFFAOYSA-N	156.273	0.938	0	40	ACAB	
CCOC(=O)N[C@H]1CCCNC1	19388059	NBLUTJMVAOOOIZ-ZETCQYMHSA-N	172.228	0.485	0	40	ACAB	in-vitro
N[C@H]1CCCN(CC(F)(F)F)C1	19802966	LFNPPORHPVBDHE-LURJTMIESA-N	182.189	0.972	0	40	ACAB	
CCN1CCN(C[C@H](C)CN)CC1	19929709	AGQISYKFYHHIMZ-SNVBAGLBSA-N	185.315	0.219	0	40	ACAB	in-vitro
NC1CCN(CC(F)F)CC1	22637835	GNQSOMJHGLZMJE-UHFFFAOYSA-N	164.199	0.675	0	40	ACAB	in-vitro
CSc1cnn(C)c1C(=O)O	31886762	DODKJRFNHKSMCT-UHFFFAOYSA-N	172.209	0.840	0	40	ACAB	
O=C(O)c1cc2c(F)ncnc2[nH]1	35269929	PAYLIYUKVLBCRG-UHFFFAOYSA-N	181.126	0.795	0	40	ACAB	
CC[C@@H](N)c1noc(C)n1	36762388	WODSLBSTESLUBC-RXMQYKEDSA-N	141.174	0.788	0	40	ACAB	in-vitro
CC[C@H](N)c1ncc[nH]1	36912367	IAADPEJYEZPFOT-YFKPBYRVSA-N	125.175	0.820	0	40	ACAB	in-vitro
CC[C@@H]1SC(=O)NC1=O	38891738	QGTAFNSUDGNGRJ-VKHMYHEASA-N	145.183	0.748	0	40	ACAB	
CNC(=O)c1ccc(N(C)C)c(N)c1	40292331	VICNFDIKOCYUGE-UHFFFAOYSA-N	193.250	0.694	0	40	ACAB	
O=C(O)Cc1c[nH]c2nccnc12	40448535	FZFICJZMPLPCDS-UHFFFAOYSA-N	177.163	0.585	0	40	ACAB	
O=C(O)[C@H]1CCN(c2ncccn2)C1	62133203	PRVAWTYXXXRGKH-ZETCQYMHSA-N	193.206	0.388	0	40	ACAB	
CNC(=O)[C@@H]1CCCOC1	69606218	RREVFVTWVYIPDW-ZCFIWIBFSA-N	143.186	0.159	0	40	ACAB	in-vitro
Cn1ncc2c1CC[C@H](O)C2	75945109	BGAIJZKUULIPQH-ZETCQYMHSA-N	152.197	0.270	0	40	ACAB	
CN(C)C1CCC(OCCN)CC1	79390747	FEDRVLKBZKAAJQ-UHFFFAOYSA-N	186.299	0.835	0	40	ACAB	
NC[C@H]1CCO[C@]2(CCOC2)C1	82400487	OEPHHDAELFALMF-DTWKUNHWSA-N	171.240	0.531	0	40	ACAB	in-vitro
Nc1nnc([C@H]2CCCNC2)o1	82529119	FMTKZODDFPDVLH-YFKPBYRVSA-N	168.200	0.119	0	40	ACAB	
C[C@H](CN)C1COC1	82835631	SRTUKIHLYMDDSK-RXMQYKEDSA-N	115.176	0.228	0	40	ACAB	
CCCc1ncc(CCOC)c(=O)[nH]1	85396374	QOWVSMQHGSJBEG-UHFFFAOYSA-N	196.250	0.911	0	40	ACAB	
Nc1nccc(N2CCC[C@@H]2CO)n1	87821308	PGCYINCTQUTZAI-SSDOTTSWSA-N	194.238	0.020	0	40	ACAB	in-vitro
O=C(O)[C@H]1CNCC12CCC2	88117566	AJTKZEFIABHKGM-ZCFIWIBFSA-N	155.197	0.461	0	40	ACAB	
Cn1c(C=O)cnc1Cl	95756657	HCGHEXVFRVANBC-UHFFFAOYSA-N	144.561	0.886	0	40	ACAB	
COC(=O)c1nc(F)cnc1F	95935284	CKZOKSMLAGXOJY-UHFFFAOYSA-N	174.106	0.541	0	40	ACAB	in-vitro
CCO[C@H]1CO[C@]2(CCCNC2)C1	96223529	GHZKZEAEMVCGMR-NXEZZACHSA-N	185.267	0.934	0	40	ACAB	
CCOC(=O)[C@H](OC)C(C)=O	100016263	DRZYDJCJGUTAQC-ZCFIWIBFSA-N	160.169	0.154	0	40	ACAB	
COC(=O)C1=CCCCN1	100237368	HXOJRKOTAAAIJF-UHFFFAOYSA-N	141.170	0.427	0	40	ACAB	
CC1(CCN)N=N1	104562877	WXVCSPSTLPNOAA-UHFFFAOYSA-N	99.137	0.517	0	40	ACAB	
O=C(O)C12CC(F)(C1)C2	104710210	CQOUAQUBJPKQON-UHFFFAOYSA-N	130.118	0.963	0	40	ACAB	
C[C@@H](N)C(C)(F)F	107257928	CSENXKZAOYXNPN-GSVOUGTGSA-N	109.119	0.989	0	40	ACAB	in-vitro
Nc1cc(-c2ccnnc2)no1	132503266	FBLQRYBLXKCOSV-UHFFFAOYSA-N	162.152	0.714	0	40	ACAB	
CNC(=S)Nc1ncccc1O	196721532	CIYYNYSVSXHBLX-UHFFFAOYSA-N	183.236	0.703	0	40	ACAB	
C1CNCC[C@@]2(C1)CCCN2	223830416	NGWSVNSXYGYIKG-SECBINFHSA-N	154.257	0.882	0	40	ACAB	
CC(=O)[C@]1(C)CN[C@H](C(=O)O)C1	306354747	BWJNXEJAXQFBOE-XPUUQOCRSA-N	171.196	0.028	0	40	ACAB	
N[C@H]1[C@H]2CC[C@H]1c1c[nH]nc1C2	575423580	GMWQLIJUMRNLEQ-WATHFIQWSA-N	163.224	0.787	0	40	ACAB	
O=C(N[C@H]1CC[C@@H]1O)c1ccccn1	585297726	JLGCSWRIZXKSAQ-CBAPKCEASA-N	192.218	0.335	0	40	ACAB	
c1nnc(N2C[C@@H]3COC[C@H]3C2)s1	1776001568	KEXRWVPMOOSXTE-RNFRBKRXSA-N	197.263	0.621	0	40	ACAB	
Nc1nc(C(F)(F)F)nc(N)c1N	1599611	VTUKRNCUVXBFJT-UHFFFAOYSA-N	193.132	0.242	0	40	ACAB	
CCCCC1C(=O)NC(=O)NC1=O	1664863	HTKIZIQFMHVTRJ-UHFFFAOYSA-N	184.195	0.159	0	40	ACAB	in-vitro
NCCSC(=O)SCCN	1712017	XQMKAHQHYXGXGX-UHFFFAOYSA-N	180.298	0.490	0	40	ACAB	
CC[C@@H](O)CN(C)C	1733916	ZABFSYBSTIHNAE-ZCFIWIBFSA-N	117.192	0.319	0	40	ACAB	in-vitro
NC1=NN=C(c2cccnc2)CS1	4017743	NCDFLSRVKXKNHL-UHFFFAOYSA-N	192.247	0.847	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	4531708	JYZKYCYHXBQTCY-FKSUSPILSA-N	196.202	0.682	0	40	ACAB	
O[C@H]1CCN[C@H]2CCC[C@H]12	5290444	QBJPYDROHNVNAT-FXQIFTODSA-N	141.214	0.509	0	40	ACAB	
C[C@@H]1CCN[C@H](C(=O)O)C1	6468260	UQHCHLWYGMSPJC-RITPCOANSA-N	143.186	0.459	0	40	ACAB	in-vitro
C[C@@H]1COc2ccnn2C1	18554885	IMMKANYCMSJHMF-LURJTMIESA-N	138.170	0.912	0	40	ACAB	
COCCOc1ccc(N)cn1	19393440	GLRSRWRXPZCBST-UHFFFAOYSA-N	168.196	0.689	0	40	ACAB	
O=C(O)CCc1nnc2ccccn12	20267996	QGVSNCJYPULNLT-UHFFFAOYSA-N	191.190	0.747	0	40	ACAB	
C[C@H]1CC(=O)CN1C1CC1	23846262	MHLOEXHFYNRNTA-LURJTMIESA-N	139.198	0.812	0	40	ACAB	in-vitro
OCCC[C@H]1CCCN1	26898533	JAAFQZNROQTUIW-SSDOTTSWSA-N	129.203	0.511	0	40	ACAB	in-vitro
COC[C@]1(C)CCCN1	32228328	DTELXVYYTBMURM-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	
CN(CC(N)=O)Cc1cccc(F)c1	32668164	ZZHHXZIUOLFNBM-UHFFFAOYSA-N	196.225	0.743	0	40	ACAB	
O=C1C[C@@H]2CC[C@@H](C(=O)O)[C@@H]12	33358830	YVUNGMRDHUNPJE-BFHQHQDPSA-N	154.165	0.686	0	40	ACAB	
CCC1=C(C)[C@H](O)C(=O)O1	33611070	ZZWOFATXVNKRIR-LURJTMIESA-N	142.154	0.588	0	40	ACAB	
CC(C)(C)OC(=O)C1=NNC(=O)CC1	34568551	SKYWLBZZSHAXTR-UHFFFAOYSA-N	198.222	0.594	0	40	ACAB	
CNCc1nc(C)c(C)[nH]1	34751638	GLMQEMJSLCPLCE-UHFFFAOYSA-N	139.202	0.746	0	40	ACAB	
NC(=O)[C@@H](N)c1c(F)cccc1F	37460174	WDXYXEUSVDBSKH-ZETCQYMHSA-N	186.161	0.450	0	40	ACAB	
C[C@@H](O)CN1CCC[C@H](C(=O)O)C1	37688188	NNYOABTZLCYYDN-SFYZADRCSA-N	187.239	0.164	0	40	ACAB	
COc1ncnc(N(C)C)c1N	38810190	NWBQVGDVWUAKGE-UHFFFAOYSA-N	168.200	0.133	0	40	ACAB	
O=C(O)c1ccnc2nn[nH]c12	40541295	OVFABHMPDLUKDL-UHFFFAOYSA-N	164.124	0.051	0	40	ACAB	in-vitro
CC(=O)O[C@H]1CCCNC1	42768248	XEANSFYKBWJPTR-ZETCQYMHSA-N	143.186	0.302	0	40	ACAB	in-vitro
O=C(O)Cc1cnc(C2CC2)[nH]c1=O	49468559	DGWZXVOOPFTDRE-UHFFFAOYSA-N	194.190	0.274	0	40	ACAB	
O=C(O)CC(=O)NCC(F)(F)F	50916283	ZXEJBJWBNWGDRT-UHFFFAOYSA-N	185.101	0.140	0	40	ACAB	in-vitro
Cc1noc(Cn2ccnc2C)n1	70162579	QGMAUPVYIPEGPJ-UHFFFAOYSA-N	178.195	0.931	0	40	ACAB	
CCO[C@H](C)c1noc(CN)n1	71790317	JVLUQDFPVSGZME-RXMQYKEDSA-N	171.200	0.626	0	40	ACAB	in-vitro
C[C@@H]1NC(=O)c2cccnc21	72207344	DVRGBTGMVPZQLB-YFKPBYRVSA-N	148.165	0.886	0	40	ACAB	
O=C(O)c1[nH]c(=O)n2c1CCCC2	75575869	WQDGNPHAMHPJHK-UHFFFAOYSA-N	182.179	0.211	0	40	ACAB	
CC1(NC(=O)[C@H]2CCCO2)CC1	76017183	SBWGUGMOMCIPRN-SSDOTTSWSA-N	169.224	0.834	0	40	ACAB	
NC1CC(N2CCCC2)C1	78725011	SDCMTTFEMUUERF-UHFFFAOYSA-N	140.230	0.572	0	40	ACAB	
CC(=O)N1CC[C@H](CNC2CC2)C1	79437469	LBPMUDFBCHEGRJ-SECBINFHSA-N	182.267	0.607	0	40	ACAB	
CO[C@H](C)[C@H](O)C1CC1	86575574	ZSFCMPASETVXIA-VDTYLAMSSA-N	130.187	0.792	0	40	ACAB	
Cc1cn[nH]c(=O)c1C	88264427	FKRUSEKREOFROB-UHFFFAOYSA-N	124.143	0.387	0	40	ACAB	
Nc1c(O)cc(C(=O)O)cc1O	91365980	OZXVKLZAIACTOQ-UHFFFAOYSA-N	169.136	0.378	0	40	ACAB	
C=COC	95793384	XJRBAMWJDBPFIM-UHFFFAOYSA-N	58.080	0.776	0	40	ACAB	
Cc1cc(C(N)=O)cc(C(N)=O)c1	98213529	DOWPHULSGQCHKB-UHFFFAOYSA-N	178.191	0.193	0	40	ACAB	
COCCn1ccnc1N	98213878	CHVJDXLZTXZOJL-UHFFFAOYSA-N	141.174	0.112	0	40	ACAB	
NC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	100164594	NJJBRFXBZFKQPJ-GHQHZXSUSA-N	195.262	0.803	0	40	ACAB	
COC(=O)C1C[C@H]2COC[C@H](C1)C2=O	103707634	DSUVBQLGYGGODF-YUMQZZPRSA-N	198.218	0.401	0	40	ACAB	
O=C(O)C(F)(F)[C@@H]1CCCO1	136664913	XNHRBXIYSXVOGJ-BYPYZUCNSA-N	166.123	0.885	0	40	ACAB	
N=C(N)CC(=O)Nc1ccccc1	203821631	MCEVSHVAYWXZFY-UHFFFAOYSA-N	177.207	0.951	0	40	ACAB	
CC(C)[C@H](O)[C@]1(CN)C[C@@H]1C	216574211	AERBHUPKYOWSLY-CIUDSAMLSA-N	157.257	0.988	0	40	ACAB	
CCS(=O)(=O)[C@@H]1CCCC(=O)N1	217754104	IHWQVXCQMNWHHE-SSDOTTSWSA-N	191.252	0.047	0	40	ACAB	
O=C=C1C=c2ccc(Cl)cc2=N1	299803620	HUXKVQCTOHQWIB-UHFFFAOYSA-N	177.590	0.469	0	40	ACAB	
O=C1NCC[C@H]1Oc1ncccc1F	585653805	LDQGGKHZVCESCW-SSDOTTSWSA-N	196.181	0.488	0	40	ACAB	
Cc1cc(=O)n(C)c(=S)[nH]1	394873	WKGQCEADQVWHBK-UHFFFAOYSA-N	156.210	0.751	0	40	ACAB	
O=C(CO)[C@H]1C[C@H]2C=C[C@@H]1C2	1618344	ZLNQXDOEGPAEBF-RNJXMRFFSA-N	152.193	0.760	0	40	ACAB	
O=C(O)c1cc(=S)nc[nH]1	1689466	MUXZDFMLVLXPMD-UHFFFAOYSA-N	156.166	0.837	0	40	ACAB	
CNc1cc(N)ncn1	1691171	OWHSQUDSJWIYDC-UHFFFAOYSA-N	124.147	0.101	0	40	ACAB	in-vitro
CC(=O)O[C@@H](C)[C@H](C)OC(C)=O	2015893	VVSAAKSQXNXBML-WDSKDSINSA-N	174.196	0.890	0	40	ACAB	
CCC[C@]1(CC)NC(=O)NC1=O	4777857	ISEBSLIJAOGQIX-QMMMGPOBSA-N	170.212	0.775	0	40	ACAB	
CCCCCNc1nc(=O)cn[nH]1	5009508	LYZXBGYWEUYIEO-UHFFFAOYSA-N	182.227	0.767	0	40	ACAB	
CC1(C)O[C@H](COC(N)=O)CS1	5425701	KIEMLELKWVOVIA-RXMQYKEDSA-N	191.252	0.950	0	40	ACAB	
Cc1noc(C(=O)O)c1C	12396774	AYRXTAVFKKHROS-UHFFFAOYSA-N	141.126	0.990	0	40	ACAB	
CCNc1nc(O)nc(NCC)n1	13542451	YQIXRXMOJFQVBV-UHFFFAOYSA-N	183.215	0.441	0	40	ACAB	in-vitro
CN(C)C(=O)C(C)(C)C(=O)O	17493298	BWONBEUMAJFHTO-UHFFFAOYSA-N	159.185	0.185	0	40	ACAB	
Nc1ccc2c(n1)CNC2	18531872	XDCBZTDTVJFJCU-UHFFFAOYSA-N	135.170	0.267	0	40	ACAB	
C[C@H](N)CN(C)C1CCN(C)CC1	19256821	WXVBURNVHIQGNV-VIFPVBQESA-N	185.315	0.360	0	40	ACAB	
NCCCNCc1cccnc1	19736873	IFZYTBAJJNWAKE-UHFFFAOYSA-N	165.240	0.520	0	40	ACAB	
NC[C@@H](N)Cc1ccccc1	33882281	CXFFQOZYXJHZNJ-VIFPVBQESA-N	150.225	0.515	0	40	ACAB	in-vitro
C=CC(=O)N1CCC(CO)CC1	36334337	ZKXRDDRYQFSFQZ-UHFFFAOYSA-N	169.224	0.403	0	40	ACAB	
O[C@H]1COC[C@@H]1Nc1ccccc1	37872913	CRQDZCFZZQNQJD-UWVGGRQHSA-N	179.219	0.858	0	40	ACAB	
NCCc1ncn2c1CCCC2	39082052	YRGIUZANNYGJSP-UHFFFAOYSA-N	165.240	0.721	0	40	ACAB	
CCN1CCC[C@@H]1CC(=O)O	39284704	ZYASHUWJTBAWCM-SSDOTTSWSA-N	157.213	0.945	0	40	ACAB	in-vitro
C[C@@]1(CN)CCCC[C@@H]1O	40537847	QLYKVUZCAZHWAG-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	in-vitro
CN(C)[C@@]1(C)CCNC1	49587179	BHGAPHJDUGWGCK-ZETCQYMHSA-N	128.219	0.300	0	40	ACAB	
N[C@H]1CCN(c2ccncn2)C1	50244309	IHRBTOHSCXESQA-ZETCQYMHSA-N	164.212	0.014	0	40	ACAB	
O=C(O)C1(C(=O)NC2CC2)CCC1	50289627	DEHYACBCPSCXRH-UHFFFAOYSA-N	183.207	0.520	0	40	ACAB	in-vitro
CCOC(=O)[C@]1(O)CCSC1	50976084	XNDWGOUMKOJUGG-ZETCQYMHSA-N	176.237	0.418	0	40	ACAB	in-vitro
O=C(O)c1cn(C2CCOCC2)nn1	68958191	MPYZRKCEEZCDNY-UHFFFAOYSA-N	197.194	0.328	0	40	ACAB	in-vitro
Cc1c(N)c(N2CCOCC2)nn1C	72209408	ACPRWURFFDHZLN-UHFFFAOYSA-N	196.254	0.147	0	40	ACAB	
C[C@H]1CCOC[C@@H]1N	82411739	VGEVIMUDDPBAQQ-WDSKDSINSA-N	115.176	0.370	0	40	ACAB	
O[C@@H]1CNC[C@@H]1N1CCCCCC1	82524060	WXOZYPXAYQJWGV-VHSXEESVSA-N	184.283	0.195	0	40	ACAB	
NC1CC(N2CCCCC2)C1	83119970	CPCFYUJKIUDIFA-UHFFFAOYSA-N	154.257	0.962	0	40	ACAB	
NCCc1cc(C(=O)O)ccn1	84303368	CHTMFCPIDJKLRU-UHFFFAOYSA-N	166.180	0.281	0	40	ACAB	
COc1cc(N)ccc1CC(=O)O	84901910	NPCOZRZWDAGHEM-UHFFFAOYSA-N	181.191	0.905	0	40	ACAB	
C[C@@H]1C[C@H](S(C)(=O)=O)C[C@@H]1CO	96532633	UWOQHJOWIRJPKS-PRJMDXOYSA-N	192.280	0.438	0	40	ACAB	
NC(=S)C1=C(N)CCC1	100023539	ONCHXCMRDBEAGQ-UHFFFAOYSA-N	142.227	0.669	0	40	ACAB	
O[C@H]1[C@@H]2[C@H]3C[C@H]4[C@H]2S[C@H]2[C@@H]1[C@@H]3[C@H]42	104276123	MQOQCAIOFDSDDH-IXJKGZJKSA-N	180.272	0.973	0	40	ACAB	
C[C@H]1CNc2c(C(=O)O)cnn2C1	107459691	DYOBAMJYWWXONE-YFKPBYRVSA-N	181.195	0.643	0	40	ACAB	
C[C@H]1NC[C@H]2CNC[C@H]1C2	109325088	ZDROCEAHXDPUQC-BWZBUEFSSA-N	140.230	0.204	0	40	ACAB	
O=C1[C@H]2CC[C@H]1CC(O)C2	137194547	RFMMNOLMTJLPQJ-WDSKDSINSA-N	140.182	0.736	0	40	ACAB	
CC(CN)(CN)c1ccccc1	165782512	YFNDSJUHASFIQG-UHFFFAOYSA-N	164.252	0.862	0	40	ACAB	
CC(=O)[C@H]1C(=O)N[C@H](CC(C)C)C1=O	196369657	UTUYNFPDCDQSSH-HTQZYQBOSA-N	197.234	0.305	0	40	ACAB	
NC1C[C@H]2CC[C@H](C1)C21OCCO1	225756005	FFKCNTBAGHVZEZ-HTQZYQBOSA-N	183.251	0.877	0	40	ACAB	
CCc1nocc1Cn1ccnn1	655664376	IAZRKTFMTODTEO-UHFFFAOYSA-N	178.195	0.877	0	40	ACAB	
Cc1noc(C)c1C(N)=O	158486	GHJOYRMAYLLOIO-UHFFFAOYSA-N	140.142	0.390	0	40	ACAB	
CCn1nnc(-c2ccccc2N)n1	414527	ZIOGCKJSBKBXRS-UHFFFAOYSA-N	189.222	0.942	0	40	ACAB	
CC1(C)CC(=O)[C@H]2O[C@H]21	1590702	DSMNTAYOVMLXSY-PHDIDXHHSA-N	126.155	0.753	0	40	ACAB	
COC(=O)C1=C(C)O[C@H]2OCC[C@H]12	1590960	QIPGFWWHDRVADO-HZGVNTEJSA-N	184.191	0.826	0	40	ACAB	
CCC(CC)C(=O)NC(N)=O	1641267	JIOUJVPLJOQUFD-UHFFFAOYSA-N	158.201	0.618	0	40	ACAB	
CCCCOCCOCCN	1672247	LVFVRCPHJZOLAT-UHFFFAOYSA-N	161.245	0.778	0	40	ACAB	in-vitro
N=C(N)c1cccc(C(=N)N)c1	3843398	AACPSQPYILEIRM-UHFFFAOYSA-N	162.196	0.255	0	40	ACAB	
Cc1nn(C)c(C)c1C(=O)C(=O)O	4218738	KUKWJQSSIWGSLC-UHFFFAOYSA-N	182.179	0.304	0	40	ACAB	in-vitro
CCOCC(=O)Nc1nccc(C)n1	4731540	VZZPSXULVZSXEA-UHFFFAOYSA-N	195.222	0.760	0	40	ACAB	
Cc1ccc(=O)n([C@@H](C)C(=O)O)n1	11567931	ZYRWLFRKGOEXTR-LURJTMIESA-N	182.179	0.197	0	40	ACAB	
CN1CCCN(C)C1(F)F	19321018	DDPCCLZKQGMFFP-UHFFFAOYSA-N	150.172	0.804	0	40	ACAB	
C[C@H](NN)c1ccco1	19402556	IQUWKHHFHMOVKD-YFKPBYRVSA-N	126.159	0.804	0	40	ACAB	
CC(C)CNC(=O)C(C)(C)N	19672327	HABIHZOOGFOTNP-UHFFFAOYSA-N	158.245	0.496	0	40	ACAB	
CCCNCCCN(C)C	19959171	LVCAUABGOWBVQM-UHFFFAOYSA-N	144.262	0.938	0	40	ACAB	in-vitro
NCCn1c(=O)[nH]c2ccccc21	20397515	QRXBDDXQNITPII-UHFFFAOYSA-N	177.207	0.288	0	40	ACAB	in-vitro
NNCc1ccc2c(c1)OCCO2	20429602	OUJFGTIJJZPUCS-UHFFFAOYSA-N	180.207	0.421	0	40	ACAB	
O=C1COc2ccncc21	25924345	QXOMUBDULVFFBM-UHFFFAOYSA-N	135.122	0.657	0	40	ACAB	
O=c1[nH]c2ncccc2cc1O	32915163	IKJDIDUPEGBVKA-UHFFFAOYSA-N	162.148	0.629	0	40	ACAB	
Cc1cc(C)n2cnc(C(N)=O)c2n1	34500747	VMSVWRMWCLCCAM-UHFFFAOYSA-N	190.206	0.445	0	40	ACAB	in-vitro
Cn1ncc2c1CCC[C@@H]2O	35598584	ZMTBCFICMIVLDB-QMMMGPOBSA-N	152.197	0.790	0	40	ACAB	in-vitro
CC[C@@](C)(NC)C(=O)O	37180397	RLSXYPXVDGQGTN-ZCFIWIBFSA-N	131.175	0.459	0	40	ACAB	
NC(=S)Cc1cscn1	57219125	KEPZYOLMOSAKOG-UHFFFAOYSA-N	158.251	0.972	0	40	ACAB	
CN(C)C[C@@H]1CCCN1CCO	61646224	NGVTVTFBWSSNAC-VIFPVBQESA-N	172.272	0.005	0	40	ACAB	
Cn1ccc2c1C(=O)NCC2	62152160	LMPBEJNRWDIXKS-UHFFFAOYSA-N	150.181	0.311	0	40	ACAB	in-vitro
Cc1ccc([C@H]2OC(N)=NC2=O)cc1	62152641	UXAHUCMLMOPBKG-MRVPVSSYSA-N	190.202	0.908	0	40	ACAB	in-vitro
O[C@H]1CCOC2(CCOCC2)C1	69852916	YTNUVLZINIDTRR-QMMMGPOBSA-N	172.224	0.707	0	40	ACAB	in-vitro
Cc1nn2cnnc(O)c2c1Cl	79124135	VWCIRHAAZFHVSU-UHFFFAOYSA-N	184.586	0.792	0	40	ACAB	
O=C(O)c1cc(CO)cs1	82046694	TTXFQTISGJIJPQ-UHFFFAOYSA-N	158.178	0.939	0	40	ACAB	
c1cnnc(C2CCNCC2)c1	82850781	LLTKZTLGSNQUGE-UHFFFAOYSA-N	163.224	0.944	0	40	ACAB	
O=C(O)c1cccc2c1C(=O)N=C2	85343534	BOEBJQHKMLYNKS-UHFFFAOYSA-N	175.143	0.958	0	40	ACAB	
CC(C)Oc1ccc(N)nn1	95884018	QQEYAKUXPBQVFD-UHFFFAOYSA-N	153.185	0.846	0	40	ACAB	in-vitro
O=C1[C@@H]2CC[C@@H]1CC(CO)C2	103698048	JPYKIRBDXUDDGO-HTQZYQBOSA-N	154.209	0.984	0	40	ACAB	
N[C@@H]1C[C@H]1[C@@H]1CCCO1	108361329	NXTPBKOURBYXFN-QYNIQEEDSA-N	127.187	0.513	0	40	ACAB	
N[C@H]1COc2ccc(O)cc2C1	196501090	MIPVBGTVSYZZPY-SSDOTTSWSA-N	165.192	0.654	0	40	ACAB	
C[C@@H]1C[C@@]1(CN)[C@@H](O)C1CC1	216574276	WFORLZMGKUDOGY-YEPSODPASA-N	155.241	0.742	0	40	ACAB	
COC(=O)C(F)(F)[C@H](C)O	219224617	ZUAFVTJNIYIBNF-VKHMYHEASA-N	154.112	0.176	0	40	ACAB	
COC(=O)c1nc(N)c(F)cc1F	220297485	JLEOUTLNPDTRFA-UHFFFAOYSA-N	188.133	0.729	0	40	ACAB	
NC[C@@H]1CC(F)(F)CCN1	306232296	LVXQGPLYHOHPBT-YFKPBYRVSA-N	150.172	0.332	0	40	ACAB	
OC[C@@H]1CNC[C@H]1C(F)F	306961284	BIMUUOQKXMMMQF-CRCLSJGQSA-N	151.156	0.079	0	40	ACAB	
N=C(N)[C@@H]1CCCc2c[nH]nc2C1	575424784	MWGVFFJPVRUUOS-ZCFIWIBFSA-N	178.239	0.841	0	40	ACAB	
CN(C(=O)C1CCC1)[C@@H]1CC[C@H]1O	585298488	WBQKECKFRJJPFA-RKDXNWHRSA-N	183.251	0.768	0	40	ACAB	
c1cc(-c2nn[nH]n2)cs1	111006	WPLZTNHKMOKNBH-UHFFFAOYSA-N	152.182	0.928	0	40	ACAB	in-vitro
CCCCSC[C@H](N)CO	1730265	NKZIEUQLSXCBST-SSDOTTSWSA-N	163.286	0.839	0	40	ACAB	
COC(=O)[C@H](C)NC(=O)c1ccco1	3070360	WNQAJUYLFLETEV-LURJTMIESA-N	197.190	0.571	0	40	ACAB	in-vitro
CCc1nn(C)c(C(=O)O)c1C	4520326	AVXZIAIVKGOPSL-UHFFFAOYSA-N	168.196	0.989	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2CCCC[C@H]1C(=O)O2	5029941	QNGYNLNQBVPUBQ-CSMHCCOUSA-N	198.218	0.891	0	40	ACAB	
OCCn1ccc(C(F)(F)F)n1	12357744	COJCHMBQAMZKIX-UHFFFAOYSA-N	180.129	0.894	0	40	ACAB	in-vitro
CN(C)S(=O)(=O)c1ccsc1	13466587	ULWLGURUKSRLMX-UHFFFAOYSA-N	191.277	0.998	0	40	ACAB	in-vitro
COC[C@@H](C)N1CCC(N)CC1	19507353	RPRSJVRCTPJZHO-MRVPVSSYSA-N	172.272	0.444	0	40	ACAB	
NC1CCN(C(=O)[C@@H]2CCCO2)CC1	20267653	SXVWRZFSNJOVPH-VIFPVBQESA-N	198.266	0.115	0	40	ACAB	
C[C@@H](CCC(=O)O)N(C)C	20439338	NYVQMWFPRPLDSH-LURJTMIESA-N	145.202	0.801	0	40	ACAB	in-vitro
NC[C@H]1CC[C@@H]2CCCCN21	24056391	CCGILMSMCXTSOS-DTWKUNHWSA-N	154.257	0.962	0	40	ACAB	
CN1CC[C@H]2NCCC[C@@H]21	25877086	GESUDRQFGPKYSI-SFYZADRCSA-N	140.230	0.443	0	40	ACAB	
CCc1c(COC)nn(C)c1N	26511989	QYOLWQMOQFZANZ-UHFFFAOYSA-N	169.228	0.711	0	40	ACAB	
CC(=O)N[C@@H]1Cc2ccc(N)cc2C1	26895604	IBQMBDAOKKRUDX-LLVKDONJSA-N	190.246	0.872	0	40	ACAB	
CCOC(=O)C1=CNCCC1	31667169	DYPMGDXWHGOTNI-UHFFFAOYSA-N	155.197	0.817	0	40	ACAB	
CN(C)C[C@H]1CCCCN1CCN	34248839	GMSYDBLRCQGLSH-SNVBAGLBSA-N	185.315	0.361	0	40	ACAB	
C[C@@H]1C[C@@H](C)N1	38362809	YPIDADKMTAZBST-RFZPGFLSSA-N	85.150	0.757	0	40	ACAB	in-vitro
O=C(c1ccoc1)N1CCC[C@H]1CO	38973975	MPMRGIZZZJPKQO-VIFPVBQESA-N	195.218	0.877	0	40	ACAB	
CC(C)(C)OC(=O)NCCNC=O	39091101	CMTRPQLUJIILIR-UHFFFAOYSA-N	188.227	0.257	0	40	ACAB	in-vitro
c1cnc(OC[C@@H]2CCCNC2)cn1	40434792	FAAYELPRARYGJB-SECBINFHSA-N	193.250	0.855	0	40	ACAB	
CCCN1CCNCCC1=O	42784329	ZMFGEZSSULOPIW-UHFFFAOYSA-N	156.229	0.218	0	40	ACAB	
CC(C)NC(=O)[C@H]1CCNC1	62112009	XVKARYLNCNLMIO-ZETCQYMHSA-N	156.229	0.121	0	40	ACAB	
Nc1nc(Cl)nnc1Cl	62718164	PHOGCRPGOBSSEV-UHFFFAOYSA-N	164.983	0.761	0	40	ACAB	in-vitro
CCOC(=O)c1cc[n+](COC)cc1	67340285	YIMAWDBPEJHHBK-UHFFFAOYSA-N	196.226	0.755	0	40	ACAB	
C[C@@H](N)C(=O)C(C)(C)C	72208887	KIRDOBGZMYZADK-RXMQYKEDSA-N	129.203	0.949	0	40	ACAB	
CNc1cc(C)c(CCO)cn1	72223071	PVWHVACVRCUKTH-UHFFFAOYSA-N	166.224	0.967	0	40	ACAB	
[O-][n+]1ccc(Br)cn1	72233146	KAJTWMSTNXTSBC-UHFFFAOYSA-N	174.985	0.478	0	40	ACAB	
C1CN=C2NCC[C@@H]2C1	72266141	UOBZRLPWOGECLN-LURJTMIESA-N	124.187	0.788	0	40	ACAB	
CN1C[C@H]2C[C@@H](O)CC[C@H]2C1	76591011	PKBWQDVUWRDPSL-YIZRAAEISA-N	155.241	0.709	0	40	ACAB	
CC(=O)N1CC[C@H](NC(C)C)C1	79437398	OKFGNPSQNOUFMS-VIFPVBQESA-N	170.256	0.605	0	40	ACAB	
CCN(C[C@H]1CCCNC1)C(C)=O	79438100	HLTDVSKGMXISOO-JTQLQIEISA-N	184.283	0.854	0	40	ACAB	
COc1c([C@@H](C)N)cnn1C	82406696	QNLXPTSSXBICCC-RXMQYKEDSA-N	155.201	0.448	0	40	ACAB	
c1ncc(N2CCOCC2)cn1	82713047	OUVLEKPJCYSHSI-UHFFFAOYSA-N	165.196	0.313	0	40	ACAB	in-vitro
Cn1ncc2c1[C@@H](C(=O)O)CC2	82851916	RNCFBOVLCXRJHN-LURJTMIESA-N	166.180	0.535	0	40	ACAB	
CC1(C)COc2cc(C(=O)O)nn2C1	90397386	WAPAGKUGKAJGBH-UHFFFAOYSA-N	196.206	1.000	0	40	ACAB	
CC(=O)c1ccc(N)nn1	142909003	PKMJAVOQKCQJOF-UHFFFAOYSA-N	137.142	0.261	0	40	ACAB	
COC(=O)[C@@H]1CCN1CC(F)(F)F	158759565	ALXWMMSELAKYLB-YFKPBYRVSA-N	197.156	0.796	0	40	ACAB	
Nc1ccnc([C@H]2CNC(=O)C2)c1	199778840	FTSDROQWEPAIAL-ZCFIWIBFSA-N	177.207	0.267	0	40	ACAB	
COc1cc(C)cnc1NN	238383234	GHZUXWIJFPFDHF-UHFFFAOYSA-N	153.185	0.684	0	40	ACAB	
C[C@@H](O)C(=O)N[C@@H]1CSC1(C)C	306391747	DJKZVUYEPIRJKK-PHDIDXHHSA-N	189.280	0.377	0	40	ACAB	
CC(=O)N1CCC(F)(F)[C@@H](N)C1	606302448	OWICMKDXWQHKJN-LURJTMIESA-N	178.182	0.201	0	40	ACAB	
Nc1cccc(C[C@@H](N)C(=O)O)c1	1584115	DDLYNVBJVVOUGB-MRVPVSSYSA-N	180.207	0.223	0	40	ACAB	
CCC[C@](N)(CC)C(=O)O	1674864	LBGMPMJSIJSELV-SSDOTTSWSA-N	145.202	0.979	0	40	ACAB	in-vitro
CCCCNC(=O)C(=O)NC1CC1	2490729	YWACOCUHRMXNHJ-UHFFFAOYSA-N	184.239	0.181	0	40	ACAB	
Cc1cnn(Cn2cc(N)cn2)c1	2535131	MYFMDVIDHMRULP-UHFFFAOYSA-N	177.211	0.476	0	40	ACAB	
C1CC2CCC[n+]3nnn(c32)C1	2570598	LITDXQQDKPFFCZ-UHFFFAOYSA-N	165.220	0.237	0	40	ACAB	
CC(C)CCNC(N)=S	3342653	XVKNFXXEGDACNC-UHFFFAOYSA-N	146.259	0.866	0	40	ACAB	
COc1ccccc1NC(=O)CN	4201693	FVEBHWMTYMXJSL-UHFFFAOYSA-N	180.207	0.592	0	40	ACAB	
CC1=C(C(=O)O)[C@H](C)CC(=O)N1	4962818	LYHRBJOXLDEXIC-SCSAIBSYSA-N	169.180	0.501	0	40	ACAB	
CC(C)Cc1ncnc2n[nH]nc12	5479635	ZLJWUSYXIYPGGO-UHFFFAOYSA-N	177.211	0.946	0	40	ACAB	
CCN1CCC[C@@H]1C(=O)NC	6666995	QNDRLFKYRMOWNS-SSDOTTSWSA-N	156.229	0.217	0	40	ACAB	
O=c1[nH]c2cc3[nH]c(=O)[nH]c3cc2[nH]1	17087286	CSAVCSGHAVQOGS-UHFFFAOYSA-N	190.162	0.026	0	40	ACAB	
C[C@H]1CN[C@@H]2CCC[C@@H]2O1	18504275	XPEYZSODBOTKKV-RNJXMRFFSA-N	141.214	0.916	0	40	ACAB	
NNCC(=O)COc1ccc(F)cc1	19172726	LSVDEGSVPOZWMB-UHFFFAOYSA-N	198.197	0.237	0	40	ACAB	
NCCCNC(=O)c1ccccc1F	19473217	XMNZWQXONZLEGF-UHFFFAOYSA-N	196.225	0.904	0	40	ACAB	
CN(C)c1cncc([C@@H]2CCCN2)n1	19686779	WVLYKGKHRJXVTJ-QMMMGPOBSA-N	192.266	0.967	0	40	ACAB	
CC(C)CNCC(=O)O	20376249	VKZGJEWGVNFKPE-UHFFFAOYSA-N	131.175	0.317	0	40	ACAB	in-vitro
O=C(O)C[S@@](=O)Cc1ccco1	21992925	BMFMTNROJASFBW-GFCCVEGCSA-N	188.204	0.613	0	40	ACAB	
CC(C)[C@@H](C(=O)O)S(C)(=O)=O	38063436	FFHIIMCMCXMNTH-YFKPBYRVSA-N	180.225	0.140	0	40	ACAB	
CN(C)Cc1ccnc(N)c1	39080162	JXAOKSJVAAOSEM-UHFFFAOYSA-N	151.213	0.725	0	40	ACAB	in-vitro
CC(C)[C@@](C)(O)C(=O)O	39260441	JRQZJRDOZAJRTN-ZCFIWIBFSA-N	132.159	0.478	0	40	ACAB	in-vitro
O=C(O)/C=C/c1cn[nH]c1	40543380	WDHPQYQBAOMCNI-OWOJBTEDSA-N	138.126	0.508	0	40	ACAB	in-vitro
O=C(O)CCOC1CCOCC1	44375346	MCBYIKGPZJZPBF-UHFFFAOYSA-N	174.196	0.657	0	40	ACAB	in-vitro
CN1CC[C@@](C)(N)C1	59756329	CTCROLHSTQLQKI-ZCFIWIBFSA-N	114.192	0.039	0	40	ACAB	
CNC(=O)c1ccc2nccnc2c1	70186690	QXMOKYATERMTMQ-UHFFFAOYSA-N	187.202	0.989	0	40	ACAB	
CN1CCN([C@H]2CC[C@H](N)C2)CC1	71499440	GOJZQFAKBDQWEN-UWVGGRQHSA-N	183.299	0.114	0	40	ACAB	
C[C@@H](C(=N)N)C1CC1	72209837	QTAHMYBLQCCJSD-SCSAIBSYSA-N	112.176	0.968	0	40	ACAB	in-vitro
CC(=O)N1CCO[C@H](c2cc[nH]n2)C1	72381507	CRIIXGVTJDPPHU-VIFPVBQESA-N	195.222	0.330	0	40	ACAB	
CC[C@@H](N)CO[C@@H](C)C(=O)O	74496179	LRZDHSWZGFNJCA-NTSWFWBYSA-N	161.201	0.213	0	40	ACAB	
CN(C)[C@@H]1CCCC[C@H]1N(C)CCN	79406158	KMHWWVONTWGTET-GHMZBOCLSA-N	199.342	0.750	0	40	ACAB	
O=C(O)CC[C@@H]1C=NC=NC1=O	82402266	NEKHFRFWZICUDD-RXMQYKEDSA-N	168.152	0.107	0	40	ACAB	
CC(C)C[C@@]1(C(=O)O)CCNC1=O	83276287	JIXYLAKQFLQMFA-VIFPVBQESA-N	185.223	0.623	0	40	ACAB	
O=C(O)CCC1(O)CCC1	85492072	MRJLFSVCKOUTFW-UHFFFAOYSA-N	144.170	0.766	0	40	ACAB	
CC[C@H](N)COc1nonc1C	89263555	GTEPDJXVDOOWAW-LURJTMIESA-N	171.200	0.494	0	40	ACAB	
CC(C)OC(=O)[C@@H]1CCC(N)=N1	91305646	WKBRTHPHNNWKJO-LURJTMIESA-N	170.212	0.458	0	40	ACAB	
CO[C@@H]1[C@@H](CO)C1(C)C	96509573	ZVCCFCGRBGACDR-PHDIDXHHSA-N	130.187	0.650	0	40	ACAB	
CCOC(=O)C[C@H]1CNC(=O)C1	98089641	DWBCCVXHLBWVGG-LURJTMIESA-N	171.196	0.076	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CC(=O)[C@@H]1C2	102963844	RUOYCLYBCGDWPG-HSUXUTPPSA-N	154.165	0.686	0	40	ACAB	
Cc1nccnc1[C@@H](C)NN	104568995	KKXOCAUBBMASOW-ZCFIWIBFSA-N	152.201	0.309	0	40	ACAB	
N[C@@H]1C[C@H](c2ccccc2)NC1=O	147166743	YUAIBONXJFEOMP-RKDXNWHRSA-N	176.219	0.575	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]1[C@H]1CCOC1	242728114	YTNWEHOROMVJNB-LYFYHCNISA-N	156.181	0.744	0	40	ACAB	
CN1CC[C@@H]2C[C@@H](N)C[C@H]21	250595528	IPYGPURFOILEKU-BWZBUEFSSA-N	140.230	0.428	0	40	ACAB	
CC/C=C/CN1C(=O)N[C@H](C)C1=O	335308646	OPCAKTKJMYBRGL-SMMXGFFBSA-N	182.223	0.893	0	40	ACAB	
C[C@H]1CCCC[C@]1(N)C(=O)O	1671083	CGJBDGZSTFAYRN-POYBYMJQSA-N	157.213	0.979	0	40	ACAB	biogenic,in-vitro
Cc1cc(C)c2cnnn2n1	1690429	BCCHDJFWZYQIES-UHFFFAOYSA-N	148.169	0.741	0	40	ACAB	
Cn1ncc2c(NN)nc(Cl)nc21	1718410	GYRZMTXBEUHCLG-UHFFFAOYSA-N	198.617	0.302	0	40	ACAB	
N[C@H]1CCCC[C@H]1CO	2516850	GCWPGEWXYDEQAY-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	in-vitro
Nc1nc(N)nc([C@@H]2C=CCCC2)n1	3654408	YRTUTIAAXFGSAM-ZCFIWIBFSA-N	191.238	0.860	0	40	ACAB	
CCOC[C@H](C)OC(C)=O	5224453	LIPRQQHINVWJCH-LURJTMIESA-N	146.186	0.975	0	40	ACAB	in-vitro
c1ccc(Oc2nn[nH]n2)cc1	6344533	UEHGAHXMHNQDIT-UHFFFAOYSA-N	162.152	0.992	0	40	ACAB	
Cc1nnc(N2C(=O)CCC2=O)s1	8474066	TUDAPVHPMYDABG-UHFFFAOYSA-N	197.219	0.500	0	40	ACAB	
CCNC(=O)C(=O)NC1CCCCC1	8737338	IJNQQXGDRDYVFO-UHFFFAOYSA-N	198.266	0.571	0	40	ACAB	
NC(=O)[C@H]1Cc2ccccc2N1	11920042	ATEDHUGCKSZDCP-MRVPVSSYSA-N	162.192	0.509	0	40	ACAB	in-vitro
Cc1nc([C@@H](C)N)n[nH]1	14807568	RVFCWTOXJWOHRS-GSVOUGTGSA-N	126.163	0.133	0	40	ACAB	in-vitro
CC1=CC(C)=NCCN1	19735685	HQOXLKBFOCPYAE-UHFFFAOYSA-N	124.187	0.954	0	40	ACAB	
CCC(CC)NCCN	22870532	JWRIBBHPRWTITQ-UHFFFAOYSA-N	130.235	0.723	0	40	ACAB	in-vitro
CN1CCC[C@H]1COc1ncccn1	26665587	SDJJZYWBIJGJHA-VIFPVBQESA-N	193.250	0.950	0	40	ACAB	
CN(C)c1ncc(F)cn1	32180748	JEMRFHGBGRNLBL-UHFFFAOYSA-N	141.149	0.682	0	40	ACAB	
CCOC(=O)c1c(OC)c(N)cn1C	34027527	CFBBYMAWJFSGLL-UHFFFAOYSA-N	198.222	0.793	0	40	ACAB	
C[C@@H]1CCC[C@](O)(CN)C1	35278924	HCXBYIHIMJUDJQ-HTQZYQBOSA-N	143.230	0.886	0	40	ACAB	in-vitro
Cc1nc(N)nc(C)c1O	39054459	BATVWQIPSVQPEI-UHFFFAOYSA-N	139.158	0.381	0	40	ACAB	
O=C1C[C@H]2CC[C@@H](CN1)C2	59636805	FKQZRCQWFKNJIL-NKWVEPMBSA-N	139.198	0.923	0	40	ACAB	
CCn1ccnc1Cc1nnn[nH]1	59955451	WXRVLSYKBAAKAL-UHFFFAOYSA-N	178.199	0.007	0	40	ACAB	
Cc1nc(-c2ccnc(N)c2)n[nH]1	70623540	QOJNOIAXQYESIB-UHFFFAOYSA-N	175.195	0.757	0	40	ACAB	
N[C@@H](CO)C[C@H]1CCCCO1	70884237	PTUBWMDHGLXCEL-HTQZYQBOSA-N	159.229	0.265	0	40	ACAB	
NCc1cnc(C(F)(F)F)cn1	74307799	SUJLKGZRLQHKSD-UHFFFAOYSA-N	177.129	0.954	0	40	ACAB	
O=S1(=O)CCC(CCO)CC1	75119228	SWHAOWAKIVQQGC-UHFFFAOYSA-N	178.253	0.194	0	40	ACAB	
C[C@@]1(N)CCSC1	76570890	AHUUWCZYEAESGY-RXMQYKEDSA-N	117.217	0.841	0	40	ACAB	
F[C@@H]1CNC[C@H](F)C1	79036137	FXAZVBOIOYBLII-SYDPRGILSA-N	121.130	0.656	0	40	ACAB	
O=C(O)c1cc(-n2cnnc2)ccn1	82502563	MCBVQODEPNQFKS-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
N[C@@H]1COC[C@H]1N1CCCCC1	83324576	LIVAHWSHBPBTDT-RKDXNWHRSA-N	170.256	0.198	0	40	ACAB	
Cn1ccnc1-c1ccc(N)nn1	84026826	VHSYGWIQDOKICA-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	
O=C(NC1CC1)OC1CCNCC1	86229530	ABAPYRZJULGSQL-UHFFFAOYSA-N	184.239	0.627	0	40	ACAB	
C[C@H]1NCCC[C@@H]1C(=O)N1CCCC1	87121797	XDJUBZAIHGLHHP-ZJUUUORDSA-N	196.294	0.997	0	40	ACAB	
CC(C)(C)NC(=O)[C@H]1CSCN1	95939017	CAFXTIBLUGDWNC-ZCFIWIBFSA-N	188.296	0.564	0	40	ACAB	in-vitro
O=C(c1ccco1)N1C[C@H]2CN[C@H]2C1	96082948	MUJPBOKHBHSIEZ-SFYZADRCSA-N	192.218	0.323	0	40	ACAB	
CO[C@H]1[C@H](CO)C12CCOCC2	96509560	CWMQEWNAKBANOG-YUMQZZPRSA-N	172.224	0.420	0	40	ACAB	
COc1cc(O[C@H]2CCNC2)ccn1	98213942	KZEQVBINYFQXNC-VIFPVBQESA-N	194.234	0.831	0	40	ACAB	
O[C@@H]1[C@H]2[C@H]3[C@H]4C[C@@H]2[C@H]2[C@H]4[C@H]3[C@@H]21	100714874	KSRRHRNTPWNNTN-CBGOFBLLSA-N	148.205	0.735	0	40	ACAB	
CC[C@@H]1CC[C@H](C(=O)OC)N1	210612465	JEUBHRNABRBLNZ-RNFRBKRXSA-N	157.213	0.690	0	40	ACAB	
O=C(O)C[C@H]1CCNC(=O)CC1	217777785	CMPBOZJPBLSORM-ZCFIWIBFSA-N	171.196	0.377	0	40	ACAB	
NC[C@H]1C[C@@H]2C=C[C@@H]1O2	225467762	OUUFJVPPPLAXOC-VQVTYTSYSA-N	125.171	0.289	0	40	ACAB	
O=C(O)[C@@H]1CC2(CCCCC2)C(=O)N1	238682922	YATIBHHZINOUNN-ZETCQYMHSA-N	197.234	0.910	0	40	ACAB	
O=C1C2[C@H]3[C@H]4[C@@H]5[C@H]2[C@@H]2C1[C@@H]3[C@@H]4[C@H]52	247778838	ZNUXRCNANKUIEX-TYKUYEFESA-N	158.200	0.799	0	40	ACAB	
CN1[C@H]2CC[C@H]1CC[C@H]2N	255187487	DVWWFIRHFFEWAP-PRJMDXOYSA-N	140.230	0.570	0	40	ACAB	in-vitro
CCOC(=O)C[C@@]1(O)CCCNC1	259754001	ZNRZGRXGXFROSG-VIFPVBQESA-N	187.239	0.054	0	40	ACAB	
Cn1ncc2c1CC[C@@H](C(N)=S)C2	575422796	CIYYSZBXFXKBTI-ZCFIWIBFSA-N	195.291	0.811	0	40	ACAB	
O=C(N[C@H]1CC[C@@H]1O)c1cccnc1	585298418	VJYOGXJLZGWIRS-IUCAKERBSA-N	192.218	0.335	0	40	ACAB	
CC(=O)[C@@H]1OC1(C)C	2037792	NNQKVIBIXATSIX-YFKPBYRVSA-N	114.144	0.753	0	40	ACAB	in-vitro
N[C@@H]1CCc2nc[nH]c2C1	5116804	XPJLVDOGXOROPC-RXMQYKEDSA-N	137.186	0.226	0	40	ACAB	in-vitro
CCCNC(=O)C(=O)N1CCCC1	6879511	BFERLXRESVKSLW-UHFFFAOYSA-N	184.239	0.135	0	40	ACAB	
CC(=O)Oc1csc(N)n1	8101026	PYBFUAILVOXGRT-UHFFFAOYSA-N	158.182	0.651	0	40	ACAB	
CC(C)NC(=O)c1csc(N)n1	11920149	AOTFJJKGLYYFMG-UHFFFAOYSA-N	185.252	0.864	0	40	ACAB	
O[C@@H]1CCN[C@@H](C2CC2)C1	18879298	ZHJOIISPSJWGHQ-HTQZYQBOSA-N	141.214	0.509	0	40	ACAB	
Cn1cncc1C1CCNCC1	19686476	GTVAWADYFXSYNA-UHFFFAOYSA-N	165.240	0.887	0	40	ACAB	in-vitro
CC[C@H](C(=O)OC)N1CCOCC1	22123216	UTRMHBPKGOJVST-MRVPVSSYSA-N	187.239	0.270	0	40	ACAB	
COC(=O)[C@@H](O)c1ccccn1	34809064	VUQNMRDHIYVZSK-ZETCQYMHSA-N	167.164	0.288	0	40	ACAB	
N[C@H]1CCN(CC(F)(F)F)C1	37241318	NSCLPIBLZPOZRN-YFKPBYRVSA-N	168.162	0.582	0	40	ACAB	in-vitro
NOCc1ccc(-n2cccn2)nc1	38811911	GHOSFAKZZYSFCX-UHFFFAOYSA-N	190.206	0.658	0	40	ACAB	
CCN1CCC[C@@H](N2CCNCC2)C1	42321089	OIZUCUKISMTSLS-LLVKDONJSA-N	197.326	0.376	0	40	ACAB	
C[C@@H](O)CCNc1ncccc1N	42783902	CJOBFPBTBMDGFX-SSDOTTSWSA-N	181.239	0.847	0	40	ACAB	
O=C(O)c1coc(F)n1	44184990	CFDLNDSXMCHEBI-UHFFFAOYSA-N	131.062	0.512	0	40	ACAB	in-vitro
N[C@@H](CC(=O)O)c1ccc[nH]1	44215048	IKNYWOPBXDMUJV-YFKPBYRVSA-N	154.169	0.489	0	40	ACAB	
Clc1ccc(O[C@H]2CCNC2)nn1	51868145	TZPFIKKHTSRKTH-LURJTMIESA-N	199.641	0.871	0	40	ACAB	
C[C@H](O)C(F)(F)C(=O)O	52266220	CELIJYBWWKQMHE-REOHCLBHSA-N	140.085	0.087	0	40	ACAB	
CN[C@H](C)[C@@H](C)S(C)(=O)=O	54930331	SFQYXJFZOHIBIU-PHDIDXHHSA-N	165.258	0.027	0	40	ACAB	in-vitro
NCc1cn(C2CCOCC2)nn1	68958203	NPNNXLZXOYJJIV-UHFFFAOYSA-N	182.227	0.088	0	40	ACAB	
Nc1nccc([C@@H]2CCNC2)n1	72344473	GTXVVUOOEODRKX-ZCFIWIBFSA-N	164.212	0.136	0	40	ACAB	
C[C@@H](N)CNC(=O)C(F)(F)F	74532976	OONGGRJKKUZEPO-GSVOUGTGSA-N	170.134	0.012	0	40	ACAB	
O=C(Cc1cccnc1)NC1CC1	74724225	IIWDPQDWPQADJF-UHFFFAOYSA-N	176.219	0.903	0	40	ACAB	
NC(=O)[C@H]1CCCCC[C@H]1N	74941833	HZCQRNAKHGZSIY-NKWVEPMBSA-N	156.229	0.379	0	40	ACAB	in-vitro
Cn1nc2ccc(C(=O)O)cc2n1	77254461	MGEGAMXMBOZQTL-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
Oc1ncnc2ncsc12	81199569	ILAXZPDKSKVBRP-UHFFFAOYSA-N	153.166	0.792	0	40	ACAB	
C1CC(NCC2CCOCC2)CCN1	82544295	QSFOSKIPUTVUHC-UHFFFAOYSA-N	198.310	0.755	0	40	ACAB	
CC[C@H](N)[C@H]1CCCO1	83255456	BHONVBPCNYEAAB-NKWVEPMBSA-N	129.203	0.903	0	40	ACAB	in-vitro
N=C(N)c1cscn1	83598431	GDTDIYWCUMNNPO-UHFFFAOYSA-N	127.172	0.427	0	40	ACAB	in-vitro
C[C@@H]1OCC[C@]1(C)C(=O)O	84249292	BYWQLYRFPBSKKP-FSPLSTOPSA-N	144.170	0.886	0	40	ACAB	in-vitro
CC(C)(N)c1cn(CCF)nn1	87777076	WBXNCCZQYMWZIA-UHFFFAOYSA-N	172.207	0.441	0	40	ACAB	
Cc1nn(C)cc1CN(C)C[C@@H](C)N	96523908	KVQTWQSJFLUZRV-MRVPVSSYSA-N	196.298	0.508	0	40	ACAB	
O=C(O)c1coc(N2CCOCC2)n1	104457844	BHPWKUCWMWCLOV-UHFFFAOYSA-N	198.178	0.209	0	40	ACAB	
NCc1cccn2nccc12	107116845	DLBKGBRCAFIQQH-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	
COC(=O)[C@H]1C[C@H](F)C1	114980255	DFHXRDVUAAMVAQ-SYDPRGILSA-N	132.134	0.908	0	40	ACAB	
Nc1nc(F)nc2[nH]ccc12	116860119	NRBCUCXUBWAOST-UHFFFAOYSA-N	152.132	0.679	0	40	ACAB	
C[C@H]1CNCC[C@@H]1F	215839757	QWGMFAONKCPGHV-WDSKDSINSA-N	117.167	0.954	0	40	ACAB	
C[C@]12CC[C@H](O)[C@@H](CN1)C2	225797173	NBFJGLBJKQMASU-GJMOJQLCSA-N	141.214	0.509	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC[C@H]1NC2	247870580	ZIUUUKKAMFKVCY-BWZBUEFSSA-N	169.224	0.548	0	40	ACAB	in-vitro
COc1ccnc(N2CCC2)n1	306170267	AOFNPIUVZSHHRP-UHFFFAOYSA-N	165.196	0.695	0	40	ACAB	
O=C(O)C1CC2(CCN2)C1	306882397	IXWHZPDMYJOEID-UHFFFAOYSA-N	141.170	0.213	0	40	ACAB	
Cn1cc(N)c(Br)n1	334163891	UVPMPNIVENONJA-UHFFFAOYSA-N	176.017	0.765	0	40	ACAB	
COC[C@@H]1CC(F)(F)CN1	409423364	QGFGMIORECLFII-YFKPBYRVSA-N	151.156	0.630	0	40	ACAB	
NC(=O)[C@H]1CCCc2c[nH]nc2C1	575425854	YKQGRHQQMSPRSY-LURJTMIESA-N	179.223	0.390	0	40	ACAB	
Cc1nsc(N(C)[C@H]2CC[C@H]2O)n1	585297977	NKRLIMZEXDTMKL-NKWVEPMBSA-N	199.279	0.806	0	40	ACAB	
COC(=O)N1CC=CC1	335993	VCXZJBRVEJBECK-UHFFFAOYSA-N	127.143	0.625	0	40	ACAB	
CC(=O)N1Cc2cncnc2C1	1714910	UCDDWBVLTFCBJN-UHFFFAOYSA-N	163.180	0.339	0	40	ACAB	
O=C(O)c1cc(CO)ccc1O	2379535	IHKBGCFBEGPHQF-UHFFFAOYSA-N	168.148	0.583	0	40	ACAB	
O=S1(=O)CCCCC1	4760486	BUGOPWGPQGYYGR-UHFFFAOYSA-N	134.200	0.585	0	40	ACAB	
CCCN1C(=O)C(C)=C(C)[C@H]1O	4783703	QWVQMHZSOJBWNR-MRVPVSSYSA-N	169.224	0.893	0	40	ACAB	
Cn1ccnc1SCCC(=O)O	7344345	JKKIPPPFLUDUCK-UHFFFAOYSA-N	186.236	0.987	0	40	ACAB	in-vitro
O=c1[nH]c2ccccc2nc1NO	8729956	PQOJIECBMCIOPW-UHFFFAOYSA-N	177.163	0.724	0	40	ACAB	in-vitro
NC(=O)C[C@H](N)c1ccc(F)cc1	19045351	CJSZVUCCALYNSE-QMMMGPOBSA-N	182.198	0.701	0	40	ACAB	in-vitro
c1nc2sc3c(n2n1)CCNC3	19624570	YDUHPSMTUHAWKP-UHFFFAOYSA-N	180.236	0.437	0	40	ACAB	
COc1c(C(=O)O)c(C)nn1C	20446180	GUZMIQWLRGBSCK-UHFFFAOYSA-N	170.168	0.435	0	40	ACAB	in-vitro
Nc1ccc(C(F)(F)F)[nH]c1=O	32628950	SAPBOWOBNMUXME-UHFFFAOYSA-N	178.113	0.976	0	40	ACAB	in-vitro
C1CNCCN([C@@H]2CCSC2)C1	38086859	GYVHYUGVFAYODF-SECBINFHSA-N	186.324	0.787	0	40	ACAB	
O=C1Cc2cccn2C1	39073501	KQGYZHCCNMWIRO-UHFFFAOYSA-N	121.139	0.613	0	40	ACAB	
NC[C@H]1CCc2n[nH]cc2C1	39133740	WHACGQRDMGNJBO-LURJTMIESA-N	151.213	0.473	0	40	ACAB	
CC[C@H]1SC[C@@H](C(=O)O)NC1=O	39340997	BYGLTNUWDCTFPO-CRCLSJGQSA-N	189.236	0.081	0	40	ACAB	
CCOc1cc(C(=O)O)nn1C	45929908	PDWVNFTVXUYADL-UHFFFAOYSA-N	170.168	0.517	0	40	ACAB	in-vitro
CNc1cccc(C(=O)O)n1	51041807	UWHUQPVEPTWNFZ-UHFFFAOYSA-N	152.153	0.822	0	40	ACAB	in-vitro
COCCn1ncc(C(=O)O)c1C	70706842	RLHIZNVZCXXIDG-UHFFFAOYSA-N	184.195	0.536	0	40	ACAB	
C[C@@H]1CN(Cc2cccnc2)CCN1	71505992	AOODYKYCBCADEQ-SNVBAGLBSA-N	191.278	0.875	0	40	ACAB	
NCc1ccn(C(F)F)n1	72336347	FCRKMDZQHMOEKA-UHFFFAOYSA-N	147.128	0.737	0	40	ACAB	
COC(=O)c1nc(C(=O)O)c(C)o1	75852420	KHFUGCJCEYOTKW-UHFFFAOYSA-N	185.135	0.468	0	40	ACAB	
COC[C@H]1CCCCN1CC(=O)O	79390456	PYINVSNOSFWOLZ-MRVPVSSYSA-N	187.239	0.572	0	40	ACAB	
CN(C)C[C@@H](O)C(F)(F)F	82680066	GXHSCUOHGRZZNX-SCSAIBSYSA-N	157.135	0.471	0	40	ACAB	
CCn1c(C)nc2c(c1=O)CNCC2	84249215	GNKMNUULDOUYCD-UHFFFAOYSA-N	193.250	0.217	0	40	ACAB	
NC[C@H]1CCC[C@H]1C(=O)O	84303844	FONSINLSFMJZQN-PHDIDXHHSA-N	143.186	0.446	0	40	ACAB	
O=C(O)c1nc2ccccn2n1	85221067	LBKMEMRXNQXYQP-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
CC[C@@H](CCOC)CNN	85396698	GOJMMKZENLMFPY-ZETCQYMHSA-N	146.234	0.512	0	40	ACAB	
CC(C)(C)OC(=O)COCCN	86433943	OTVFRZJXVQDULI-UHFFFAOYSA-N	175.228	0.303	0	40	ACAB	
CCOC(=O)c1cnn2c1CNCC2	95760850	RIUPNKYMDYNFNJ-UHFFFAOYSA-N	195.222	0.163	0	40	ACAB	
FC[C@@H]1CNC[C@H](CF)O1	96028937	LWWWYQKBWBKQMP-OLQVQODUSA-N	151.156	0.282	0	40	ACAB	
CCc1noc([C@H]2C[C@H](O)CN2)n1	98210113	CWEGJDPWSAGFTA-NTSWFWBYSA-N	183.211	0.027	0	40	ACAB	
CN1CCN(c2ncncc2F)CC1	1565521946	JLMXDRPYZJOYCO-UHFFFAOYSA-N	196.229	0.368	0	40	ACAB	
NC(=O)c1ccccc1CO	1732703	RULWBFLPUAFFGY-UHFFFAOYSA-N	151.165	0.278	0	40	ACAB	in-vitro
O=C1NC(=O)/C(=C/c2cccs2)N1	3120775	NKNQLJMAPSUXLZ-XQRVVYSFSA-N	194.215	0.928	0	40	ACAB	
CC/C(=C\C(=O)O)C(=O)O	4536682	SASYHUDIOGGZCN-ONEGZZNKSA-N	144.126	0.492	0	40	ACAB	
CCOC(=O)/C=C/[C@H]1O[C@@H]1C	4729793	SLYGAZAJIHMCNT-XIMOZBJHSA-N	156.181	0.893	0	40	ACAB	
C[C@@H](Sc1nncn1C)C(=O)O	6176116	XCOHBZMWQFIYRS-SCSAIBSYSA-N	187.224	0.380	0	40	ACAB	in-vitro
c1cnc(N2CCCCNC2)nc1	12359620	WJRDHLRVHVQCJC-UHFFFAOYSA-N	178.239	0.624	0	40	ACAB	
OCCN1Cc2ccccc2C1	20028309	RPYLGKKUWYIZNY-UHFFFAOYSA-N	163.220	0.995	0	40	ACAB	
CCC[C@@H](C)C(=O)NCCN	20251695	ZRLJSEFCLATEBN-SSDOTTSWSA-N	158.245	0.498	0	40	ACAB	in-vitro
O=c1[nH]ccc2c1NCCC2	24625745	CODYWEAZYCJIDR-UHFFFAOYSA-N	150.181	0.733	0	40	ACAB	in-vitro
COCCNC(=O)n1ccnc1	32628597	MFCCEFIYUUDSEN-UHFFFAOYSA-N	169.184	0.087	0	40	ACAB	
C=CC(=O)NC1CCOCC1	36335076	KIXBUNDFXNZSTO-UHFFFAOYSA-N	155.197	0.468	0	40	ACAB	
CC[C@@H]1CN(CCN)CCO1	36769218	BTZHHAQXTCOKOC-MRVPVSSYSA-N	158.245	0.056	0	40	ACAB	
CN(CCO)c1cc(C(=O)O)ccn1	37855750	PGCAPLXYVIHCAD-UHFFFAOYSA-N	196.206	0.208	0	40	ACAB	
CCc1nc([C@@H]2CNCCO2)n[nH]1	43705450	RUOBZLJWEMZMRP-LURJTMIESA-N	182.227	0.028	0	40	ACAB	in-vitro
COC[C@@H](O)c1nccs1	45206242	CPBLBIZMGLWKAW-RXMQYKEDSA-N	159.210	0.823	0	40	ACAB	in-vitro
CN(C)C[C@@H]1CC[C@H](C(=O)O)O1	51395224	QHEPHCWTYRTHAJ-NKWVEPMBSA-N	173.212	0.180	0	40	ACAB	
N[C@]1(C(=O)O)CC[C@H]2C[C@H]21	57219001	AACSNIQVNXWPQK-HBPOCXIASA-N	141.170	0.198	0	40	ACAB	
CCC1(CCO)COC1	59550236	NQIGSEBFOJIXSE-UHFFFAOYSA-N	130.187	0.795	0	40	ACAB	
CC(C)(C)CC(=O)N1CCNC(=O)C1	59939174	BGNMTJDRYRTPJE-UHFFFAOYSA-N	198.266	0.381	0	40	ACAB	
CC[C@](C)(CO)CN1CC[C@H](O)C1	61712164	VLDARPZOBMMLOB-UWVGGRQHSA-N	187.283	0.462	0	40	ACAB	in-vitro
O=C1C[C@@H]2CCO[C@H]2O1	71790490	IADWRRHAUNBWTI-NJGYIYPDSA-N	128.127	0.296	0	40	ACAB	in-vitro
CC[C@@](C)([C@@H](CN)CO)N(C)C	72210350	ZJVMQTUZRPMWPL-IUCAKERBSA-N	174.288	0.284	0	40	ACAB	
C[C@@H](O)[C@H]1CCOC1	72275953	ARDSHQRPKXPELC-RITPCOANSA-N	116.160	0.404	0	40	ACAB	in-vitro
CC(C)C[C@@H]1CC(=O)N1	72481872	PKZNKDUMWADENF-ZCFIWIBFSA-N	127.187	0.921	0	40	ACAB	
Cc1sc(CCN)nc1C(=O)O	77272821	PVLDBOTUBKXRFA-UHFFFAOYSA-N	186.236	0.651	0	40	ACAB	
O=C(O)c1ncc2cccn2n1	82404726	QYJHQLNNJGJDBG-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
C=CC(=O)NOCC	83099325	IIVTYEDFYGVHMR-UHFFFAOYSA-N	115.132	0.240	0	40	ACAB	
COC[C@H](O)C1(CN)CCC1	85396667	VCFLPTAXKBYBMM-ZETCQYMHSA-N	159.229	0.123	0	40	ACAB	
C1CC[C@H](CCc2nnn[nH]2)OC1	95126444	ZIWCHSOHNCPCGA-SSDOTTSWSA-N	182.227	0.701	0	40	ACAB	
O=Cc1ccc2c(n1)NC(=O)CO2	95930007	XOXXGNIBXYQQNS-UHFFFAOYSA-N	178.147	0.225	0	40	ACAB	
O=C(O)/C=C/c1nnc2n1CCC2	96509934	FSZJZHVJFYVSCD-ONEGZZNKSA-N	179.179	0.322	0	40	ACAB	
COc1cc(C)c2c(c1)[C@H](N)C(=O)N2	104855065	PZXLBQLKZGGIFB-QMMMGPOBSA-N	192.218	0.956	0	40	ACAB	
O=C1COC[C@H](c2cccnc2)N1	238622439	TVFRVIIQZIYFKE-MRVPVSSYSA-N	178.191	0.269	0	40	ACAB	
CC1(C)[C@@H](N)CCC[C@H]1N	242677146	TUFBBHLEPHARON-KNVOCYPGSA-N	142.246	0.851	0	40	ACAB	
Sc1cnn2c1OCCC2	256052728	OKPFUVPWCZOOCE-UHFFFAOYSA-N	156.210	0.954	0	40	ACAB	
CNc1ccc([C@H]2CNCCO2)nc1	257255290	KGXMHVRATDOLEX-SNVBAGLBSA-N	193.250	0.784	0	40	ACAB	
c1cnn(-c2ccc3nncn3n2)c1	606259494	VLXWVHJCBUBPQN-UHFFFAOYSA-N	186.178	0.310	0	40	ACAB	
Nc1c2ccccc2nc[n+]1[O-]	1384664	XDZWGGYCUFDZLY-UHFFFAOYSA-N	161.164	0.450	0	40	ACAB	
COC(=O)c1csnn1	1632276	RRPSHAIKHFOJOS-UHFFFAOYSA-N	144.155	0.325	0	40	ACAB	
C[C@H](N)[C@@H](O)c1cccc(O)c1	1678601	WXFIGDLSSYIKKV-IMTBSYHQSA-N	167.208	0.773	0	40	ACAB	in-vitro
O=C1c2ccoc2CN2C(=O)CC[C@H]12	4110069	BNLFKOFKPWDDLQ-SSDOTTSWSA-N	191.186	0.967	0	40	ACAB	
CC[C@H]1NC(=O)NC(C)=C1C(=O)OC	4342609	AHRPACGURYDQKJ-ZCFIWIBFSA-N	198.222	0.525	0	40	ACAB	
N=c1sc(S)nc2[nH]ncc12	4772270	JIULIUQNUZYOSC-UHFFFAOYSA-N	184.249	0.788	0	40	ACAB	
O=C(NCCCO)c1ccc(F)cc1	12020664	UKKYPWNPLOWURZ-UHFFFAOYSA-N	197.209	0.938	0	40	ACAB	
NC(=O)c1cccc2[nH]cnc12	13834534	JJDMKDXGNVJWCD-UHFFFAOYSA-N	161.164	0.662	0	40	ACAB	
CCc1nc2nc(C)cc(O)n2n1	18244219	NXBDWXULDFBEMC-UHFFFAOYSA-N	178.195	0.701	0	40	ACAB	
NCCCCn1ccccc1=O	19282403	YKOYFXSPKGVQSV-UHFFFAOYSA-N	166.224	0.587	0	40	ACAB	in-vitro
CO[C@H]1CC[C@@H]2NCCN[C@@H]2C1	22579526	OHKIYNPQHVZDHR-XHNCKOQMSA-N	170.256	0.115	0	40	ACAB	
Cc1cc(C(=O)O)cc(C(=O)O)n1	25669654	KPJDOBLKTXEADO-UHFFFAOYSA-N	181.147	0.786	0	40	ACAB	
Cc1ccc(C)c(=O)[nH]1	32148141	MDKBXYPRMUMUME-UHFFFAOYSA-N	123.155	0.992	0	40	ACAB	
COc1ccc(OC)c([C@@H](O)CO)c1	33826474	VNNWBKGUIXDGLA-VIFPVBQESA-N	198.218	0.730	0	40	ACAB	
C[C@@]1(C(N)=O)CC1(F)F	34347235	AFXQGQXDNQXECC-BYPYZUCNSA-N	135.113	0.517	0	40	ACAB	
COCC(=O)NCCc1ccccn1	40160961	PHAWAFNGKTXCKH-UHFFFAOYSA-N	194.234	0.387	0	40	ACAB	
Nc1nccc([C@H]2CCCNC2)n1	43673925	QFNXYDKPFRKFSF-ZETCQYMHSA-N	178.239	0.526	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1C[C@@H]1/C=C/C(N)=O	44261810	KXZHLPQPPVLJPN-FWDZIHJBSA-N	183.207	0.227	0	40	ACAB	
CC(C)COC1CNC1	54931676	HSLSAGACOQSNDF-UHFFFAOYSA-N	129.203	0.631	0	40	ACAB	in-vitro
OCCN[C@@H]1CCCSC1	61572647	PIVFLGPLCOEYBH-SSDOTTSWSA-N	161.270	0.464	0	40	ACAB	in-vitro
CC(C)Cn1ccnc(N(C)C)c1=O	64543239	XHCNQTDKXKXJDW-UHFFFAOYSA-N	195.266	0.965	0	40	ACAB	
COC[C@H](O)C1CC1	68910530	PUMHQGRMQFQPOK-LURJTMIESA-N	116.160	0.404	0	40	ACAB	in-vitro
CC(=O)C[C@H]1CCC(=O)N1	82410069	WUWQUORVSDHSEG-ZCFIWIBFSA-N	141.170	0.244	0	40	ACAB	in-vitro
CCCc1nc(C)nc(N)n1	82664175	RORLYORPQSEEIG-UHFFFAOYSA-N	152.201	0.715	0	40	ACAB	
CNCc1cnccc1OC	83126251	XOGPRRCAPKDVLR-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	
Cn1nc2c(c1C(=O)O)CSCC2	84309624	IZNYRWFTWKUOLY-UHFFFAOYSA-N	198.247	0.908	0	40	ACAB	
OCc1cncn1CC(F)(F)F	85200048	IVCFRVLWODKSFC-UHFFFAOYSA-N	180.129	0.938	0	40	ACAB	in-vitro
C[C@H]1C[C@H](N)CN(CCC(=O)O)C1	87042209	BYPGWQVEPDPQQG-YUMQZZPRSA-N	186.255	0.130	0	40	ACAB	
CCOC(=O)c1ccc(C)c(=O)n1C	95933491	RPSPYKJUESZASW-UHFFFAOYSA-N	195.218	0.870	0	40	ACAB	
COC(=O)[C@@H]1CC2(CC2)CN1	97463437	FOLZIMOUVNPNOZ-LURJTMIESA-N	155.197	0.302	0	40	ACAB	
CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100325697	HDNAENGLYCLHFK-XSPKLOCKSA-N	191.230	0.813	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H]([C@@H]2CCCO2)O1	101707773	JPZSMTLLPKKQRD-FXQIFTODSA-N	186.207	0.798	0	40	ACAB	in-vitro
CCOC[C@H]1CNCc2ccnn2C1	103948437	DFIMHBLRQYIAIF-VIFPVBQESA-N	195.266	0.639	0	40	ACAB	
CCOC(=O)C1(C)CNC1	104629908	VAJSPSBSLYLXJD-UHFFFAOYSA-N	143.186	0.159	0	40	ACAB	
Cc1nn(C)c(=O)n1C1CC1	141665536	IXKNUBLUHCYQKF-UHFFFAOYSA-N	153.185	0.225	0	40	ACAB	
N[C@H]1COC[C@H]1Oc1ccc(F)cc1	218680940	GZFLQWFPXRXPTE-VHSXEESVSA-N	197.209	0.931	0	40	ACAB	
OC1CCN(c2ccnnc2)CC1	225734963	FZNKYQTXTHOKGU-UHFFFAOYSA-N	179.223	0.438	0	40	ACAB	
CCn1nccc1CNCCCCO	234209874	JSFUEDUBZUGLSA-UHFFFAOYSA-N	197.282	0.765	0	40	ACAB	
CN1C(=O)[C@@H](N)C12CCCC2	256054038	USFBBYAMONKKSS-ZCFIWIBFSA-N	154.213	0.099	0	40	ACAB	
NC(=O)[C@@H]1CCCc2cnoc2C1	575423957	HTGPKRFNDQVRKS-ZCFIWIBFSA-N	180.207	0.655	0	40	ACAB	
Cc1cncc(O[C@H]2CCN(C)C2)n1	585650775	FBSIVVNUNFPVFQ-VIFPVBQESA-N	193.250	0.868	0	40	ACAB	
O=S1(=O)[C@H]2C=CC[C@@H]1[C@H](O)CC2	4127717	QIVNWKYDTXGSAN-XLPZGREQSA-N	188.248	0.253	0	40	ACAB	
CC[C@H](C)n1[nH]c(=O)cc1N	4400758	RXDUGOJOOXUICD-YFKPBYRVSA-N	155.201	0.730	0	40	ACAB	in-vitro
CCC(=O)NC[C@H]1CCCO1	5416869	SNLRYUGDUCPNDC-SSDOTTSWSA-N	157.213	0.692	0	40	ACAB	
O=C(NCCCO)c1ccco1	6889223	KZRKJOUTZRVZQZ-UHFFFAOYSA-N	169.180	0.392	0	40	ACAB	
C[C@@H]1CCCN(CC(N)=O)C1	14193746	VDUDAWJCIMSEDT-SSDOTTSWSA-N	156.229	0.204	0	40	ACAB	in-vitro
COC(=O)/C=C\C(C)=C\C(=O)OC	17131391	WDFXHNOUHYPKCA-SCFJQAPRSA-N	184.191	0.835	0	40	ACAB	
COCCN1CCC(=O)CC1	19518116	TZBGCFOBLIWBSM-UHFFFAOYSA-N	157.213	0.298	0	40	ACAB	in-vitro
CCN[C@H](C)COC	19905039	ZLDAYYMUMZNMCC-ZCFIWIBFSA-N	117.192	0.631	0	40	ACAB	in-vitro
C1C[C@@H]2C[C@@H]2CN1	20418015	MZFQJBMXUXJUHF-PHDIDXHHSA-N	97.161	0.616	0	40	ACAB	in-vitro
[O-][n+]1cccc(O)c1Br	21981896	FTVWPAXQZFKGMR-UHFFFAOYSA-N	189.996	0.788	0	40	ACAB	
CC(C)(O)CNC[C@@H]1CCCO1	32006723	PMEPZFYUHLELCK-QMMMGPOBSA-N	173.256	0.526	0	40	ACAB	
NCc1cccn2ccnc12	36243339	LJBHHZIHWRUOOE-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	
CCC[C@H](N)CC(=O)OC	38233953	UEOPHSISSQTFHC-LURJTMIESA-N	145.202	0.677	0	40	ACAB	in-vitro
N=C(N)N1CCc2c(O)cccc2C1	38600363	NDFYJSUPIOLUTI-UHFFFAOYSA-N	191.234	0.644	0	40	ACAB	in-vitro
COC(=O)[C@@]1(OC)CC[C@@H](OC)O1	38654860	YUDUYCUJCQMCCJ-POYBYMJQSA-N	190.195	0.285	0	40	ACAB	in-vitro
O=Cc1ccn2ccnc2n1	39061646	NOWRGSYRDSGFHT-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
O=C(O)[C@@H]1CS1	39200140	OEEPAVHGOFHGOB-REOHCLBHSA-N	104.130	0.186	0	40	ACAB	
NC(=S)[C@@H]1CCCO1	40542176	DSOJWOBEFDFZNV-BYPYZUCNSA-N	131.200	0.452	0	40	ACAB	
NCC(=O)N1CCOc2ccccc21	40835416	RZOQOCDJTZJXBJ-UHFFFAOYSA-N	192.218	0.371	0	40	ACAB	
C1CO[C@H](COC2CNC2)C1	42769825	ZCCSMDFZRIFWOH-ZETCQYMHSA-N	157.213	0.154	0	40	ACAB	
CCn1cnnc1C1CCNCC1	49918490	KWBGTCWJGICYFA-UHFFFAOYSA-N	180.255	0.765	0	40	ACAB	in-vitro
C1C[C@@H]([C@@H]2CCOC2)CN1	51691568	UCAOFWPBPHGGOR-HTQZYQBOSA-N	141.214	0.632	0	40	ACAB	in-vitro
CCSC1CNC1	54931779	PUEVLAZXPSMNHE-UHFFFAOYSA-N	117.217	0.711	0	40	ACAB	
NC(=O)C[C@@H]1CCC[C@@H](N)C1	55124197	HBONPVDVGITQKU-RNFRBKRXSA-N	156.229	0.379	0	40	ACAB	
Cc1cc(N)cc(N)n1	71256348	INKPXAOFFJVLKY-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	
C[C@H](N)[C@@H]1CCOC1	71372656	JCIAQQOICXUMNX-NTSWFWBYSA-N	115.176	0.370	0	40	ACAB	in-vitro
N[C@H](CO)CC1CCC1	83842157	YHPORKQFYUJAOK-ZETCQYMHSA-N	129.203	0.496	0	40	ACAB	in-vitro
O=Cc1cn2cnccc2n1	88189328	FWVFDYQAHHYBJN-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
CC(C)CN1CC[C@H](c2nnn[nH]2)C1	95149849	DFCIOXGZLYGKGO-QMMMGPOBSA-N	195.270	0.645	0	40	ACAB	
CO[C@H]1CC(O)C[C@H](OC)C1	95347546	LGSMLWJSCSQCNV-YUMQZZPRSA-N	160.213	0.561	0	40	ACAB	in-vitro
O=C(O)C1C[C@@H]2CNC[C@H]2C1	95743332	XJFXVZKUPVAERR-RNFRBKRXSA-N	155.197	0.317	0	40	ACAB	
O=C(O)c1ccnc(OC2COC2)c1	96526642	WGFDUMYRZUEZRT-UHFFFAOYSA-N	195.174	0.557	0	40	ACAB	
NCC1([C@H](O)C2CC2)CC1	96527028	ZNRFRODGXWVJIU-SSDOTTSWSA-N	141.214	0.496	0	40	ACAB	
CO[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@H]21	110929002	RNHBZJGMAYMLBE-ULAWRXDQSA-N	188.223	0.898	0	40	ACAB	
CC(F)(F)COCCO	147088167	AVQVXGYXTRGWMU-UHFFFAOYSA-N	140.129	0.651	0	40	ACAB	
COC(=O)CC1=CCN(C)CC1	205440394	ZTAUPVCVAVVJNI-UHFFFAOYSA-N	169.224	0.811	0	40	ACAB	
O[C@@]1(CN2CCCC2)CCCNCC1	205685728	FDLIKCAFFJWMIG-NSHDSACASA-N	198.310	0.587	0	40	ACAB	
CN(C)CCN[C@@H]1CCCC[C@@H]1N	218855506	MFIPDOLJJXKMDS-VHSXEESVSA-N	185.315	0.408	0	40	ACAB	
CC(C)Oc1nnc(N)[nH]1	225970190	FSUUWUMMZNTQHV-UHFFFAOYSA-N	142.162	0.174	0	40	ACAB	
COCCc1ccc(C(=O)O)n1C	226030131	GPLOQOBUCBAJIX-UHFFFAOYSA-N	183.207	0.912	0	40	ACAB	
COC[C@H]1CNC[C@@H]1C	409425246	ABYWCRRRPFRFQD-NKWVEPMBSA-N	129.203	0.488	0	40	ACAB	
CN1C[C@H](N)CC(F)(F)C1	606302305	BOBBIGOHKVPKFP-RXMQYKEDSA-N	150.172	0.285	0	40	ACAB	
C[C@H](O)CNc1ncnc2[nH]cnc12	213816	VWQPVBTWPGJMKM-YFKPBYRVSA-N	193.210	0.146	0	40	ACAB	
CC(=O)Nc1cc(=O)[nH]c(C)n1	392456	ZWRGJARLRINZIM-UHFFFAOYSA-N	167.168	0.037	0	40	ACAB	
C[C@H]1NC(=O)NC(=O)C1(Cl)Cl	1574092	HWHIDMMLWUNTQH-UWTATZPHSA-N	197.021	0.388	0	40	ACAB	
CO[C@]12CCC[C@@H]1S(=O)(=O)C2	1725394	CQRHCLRPZLRCPK-BQBZGAKWSA-N	176.237	0.353	0	40	ACAB	
CCn1nc(C)cc1CO	2523117	SBQOJHNRBRJLIW-UHFFFAOYSA-N	140.186	0.704	0	40	ACAB	
C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)O	4099947	KJWYPJHLSVXIRM-YWIQKCBGSA-N	190.239	0.268	0	40	ACAB	
O=C1O[C@H]2C[C@@H]3C[C@H]2[C@H]1[C@@H]3C(=O)O	4428462	HAQPSNHNVBEWRO-FHKSGDNWSA-N	182.175	0.269	0	40	ACAB	
COc1cccc2c1OC(=O)N[C@H]2O	5461618	VILYVLNZTOZPAU-QMMMGPOBSA-N	195.174	0.788	0	40	ACAB	
CCO/C=C\C(=O)O	5551564	SYMAGJYJMLUEQE-ARJAWSKDSA-N	116.116	0.621	0	40	ACAB	
C[C@H]1C[C@H](C)CN(CC(N)=O)C1	14194606	NHJNWHCUXALULB-YUMQZZPRSA-N	170.256	0.450	0	40	ACAB	
COC(C)=S	15204647	DTOZRCOCJVVION-UHFFFAOYSA-N	90.147	0.980	0	40	ACAB	in-vitro
O=C(O)[C@H]1CC(=O)N(c2ccon2)C1	16124632	HHOOJYZDFJWSTI-YFKPBYRVSA-N	196.162	0.112	0	40	ACAB	
CC(=O)Nc1c(C)nc[nH]c1=O	17003045	DUZGNGQABFBAHP-UHFFFAOYSA-N	167.168	0.037	0	40	ACAB	
CN(Cc1ccncc1)C(=N)N	19090445	HVRDGYSEMAYCHI-UHFFFAOYSA-N	164.212	0.407	0	40	ACAB	
OCCc1ccc2c(c1)OCCO2	19729364	ZWKJGSFAORXDED-UHFFFAOYSA-N	180.203	0.993	0	40	ACAB	in-vitro
O=C(C1CC1)N1CCC(O)CC1	19780627	PGYJQTDVXDWHTC-UHFFFAOYSA-N	169.224	0.380	0	40	ACAB	
Nc1ccc(COCCO)c(N)c1	22116194	JRASJXWXKIXZDV-UHFFFAOYSA-N	182.223	0.360	0	40	ACAB	
CC/C=C/C(=N)N	26898102	CGGYDSAUSCXDTN-ONEGZZNKSA-N	98.149	0.889	0	40	ACAB	
O=C1CCC[C@@H]2[C@H]3CNC[C@H](C3)CN12	28537566	KWVYCGMBGRYVQH-IVZWLZJFSA-N	194.278	0.607	0	40	ACAB	
C[C@H](N)C(=O)N(C)Cc1ccco1	35702129	SMCQOWVEQKCUQF-ZETCQYMHSA-N	182.223	0.585	0	40	ACAB	
OCCCNCC1CC1	37118370	RKLRRJOINVVYOT-UHFFFAOYSA-N	129.203	0.368	0	40	ACAB	
C[C@H](N)C[C@H]1CCCO1	37466622	ZBYJKUGXJVDDGE-NKWVEPMBSA-N	129.203	0.903	0	40	ACAB	in-vitro
COC(=O)N1CCC[C@@H](N)C1	39088091	QSPHDAVASCLQCU-ZCFIWIBFSA-N	158.201	0.176	0	40	ACAB	in-vitro
N[C@H]1CCCN(C(=O)C2CCC2)C1	41028235	YDHNWOMYDYLFNV-VIFPVBQESA-N	182.267	0.736	0	40	ACAB	
CN[C@@H](CO)C(C)(C)C	41052001	QPEVEJCNPXGGBV-LURJTMIESA-N	131.219	0.613	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CC12CCNCC2	49804611	IGWUPWROVTYRES-LURJTMIESA-N	155.197	0.461	0	40	ACAB	in-vitro
CN(C[C@H]1CCNC1)C1CC1	51889427	PZXVAUMLWPWDGI-QMMMGPOBSA-N	154.257	0.690	0	40	ACAB	
CN(C)C(=O)C[C@@H](CN)c1ccco1	62702208	FQOULTMLHJYTAM-QMMMGPOBSA-N	196.250	0.800	0	40	ACAB	
O=C(O)c1ccn(C2CCOCC2)n1	70707719	HGQNETGYRZMKIR-UHFFFAOYSA-N	196.206	0.933	0	40	ACAB	
Cc1c(N)cncc1N	71256355	MEYBZLXAZHNWDW-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	
OCCn1cnc2cccnc21	75935127	NKUQOMMHRNBLOR-UHFFFAOYSA-N	163.180	0.424	0	40	ACAB	
NCCC[C@@H]1CCC[C@@H]1O	76576003	CPFCAUANGFSTPN-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	in-vitro
CNCCOC(F)(F)F	83141753	VHELLJPSLBTBKY-UHFFFAOYSA-N	143.108	0.742	0	40	ACAB	in-vitro
C1C[C@@H]2CNC[C@H]2CO1	84325127	DQEFFFJNBUDCCH-RQJHMYQMSA-N	127.187	0.242	0	40	ACAB	
CC1(C)CC[C@@]2(C1)NC(=O)NC2=O	87772466	SGFMDFIYIRTHNG-VIFPVBQESA-N	182.223	0.775	0	40	ACAB	in-vitro
Cc1nc(CN)ccc1[C@@H](C)O	88613709	DHGBTEWYRLRIBA-SSDOTTSWSA-N	166.224	0.902	0	40	ACAB	in-vitro
O[C@H]1CCC12CCOCC2	95835806	KFDVBQPCFNZKAS-ZETCQYMHSA-N	142.198	0.938	0	40	ACAB	
CCOCc1ncn2c1CNCC2	96260207	KJEMRVRECSQHEZ-UHFFFAOYSA-N	181.239	0.523	0	40	ACAB	
FC1(F)C[C@H]2COC[C@@H](C1)N2	104532109	XNAUPWGCVZPOPK-OLQVQODUSA-N	163.167	0.773	0	40	ACAB	
CO[C@H]1CNCC12CC2	104710858	JCOXLNNECBLFQE-LURJTMIESA-N	127.187	0.385	0	40	ACAB	
CC[C@H](N)[C@H](CO)SC1COC1	163413264	CTKQWJNNTDWETL-YUMQZZPRSA-N	191.296	0.217	0	40	ACAB	
O=C(O)c1cc(=O)[nH]c2ncccc12	211506014	UYOVSVZTJDDUKI-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
CS(=O)(=O)C1(Cl)CC1	217750550	XAWCTDGVFBKSJE-UHFFFAOYSA-N	154.618	0.760	0	40	ACAB	
O=C(O)/C=C/NC(=O)N1CCCCC1	222698562	YKJAOHHTGJGYJK-SNAWJCMRSA-N	198.222	0.780	0	40	ACAB	
C[C@@]1(O)C[C@H]2C[C@H]1C[C@H]2O	248015135	KCMGOCZMLWRHIJ-ULAWRXDQSA-N	142.198	0.528	0	40	ACAB	
CCn1ncc(C)c1CNCCOC	256050367	DTYCKIPRXMQQIL-UHFFFAOYSA-N	197.282	0.947	0	40	ACAB	
O=C(O)[C@@H]1CCOC2(COC2)C1	953109246	OGABTFOOUNUHSR-ZCFIWIBFSA-N	172.180	0.267	0	40	ACAB	
Nc1nc(-c2ccncc2)cc(=O)[nH]1	25651	IOKLRUQDALYCPZ-UHFFFAOYSA-N	188.190	0.414	0	40	ACAB	
Nc1cccc(C2=NCCN2)c1	73659	HCJAVYDERMMIDO-UHFFFAOYSA-N	161.208	0.619	0	40	ACAB	
CNc1cc(SC)nc(N)n1	1670211	LQJFGONFQUMVHX-UHFFFAOYSA-N	170.241	0.822	0	40	ACAB	
O=C1CO[C@@H]2CCCC[C@@H]2O1	1704533	HZRVTVILNBLFQI-RQJHMYQMSA-N	156.181	0.871	0	40	ACAB	
Cc1nn(C)cc1C[C@@H](C)N	2549375	SWADLRHZKGODQE-ZCFIWIBFSA-N	153.229	0.618	0	40	ACAB	
Nc1cc(N)c(C(=O)O)cc1C(=O)O	3191201	ILPDVOFDSNNCNY-UHFFFAOYSA-N	196.162	0.247	0	40	ACAB	
CO[C@@H](C)CCC(=O)O	5085437	NNADTHRVGBWACO-YFKPBYRVSA-N	132.159	0.886	0	40	ACAB	in-vitro
COC(=O)[C@@H](C)SC	5225816	QMPSBIWJVUCDKV-SCSAIBSYSA-N	134.200	0.911	0	40	ACAB	in-vitro
CC(C)C(=O)NCCN(C)C	11638438	PNFGNHGNXRWCQW-UHFFFAOYSA-N	158.245	0.320	0	40	ACAB	in-vitro
Nc1nc2ncccc2[nH]1	17060146	KXQPVJRJUJJWQJ-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	
CCOC(=O)c1nc(C)[nH]c(=O)c1C	17060175	XGSSAVKYZMJLPD-UHFFFAOYSA-N	196.206	0.563	0	40	ACAB	
COC(=O)N1CCC(N)CC1	19815563	KFWGZKDLWYAABS-UHFFFAOYSA-N	158.201	0.176	0	40	ACAB	in-vitro
C[C@H](C(=O)O)N1CCCCC1=O	26544756	YHEDRPWAMWYZIK-ZCFIWIBFSA-N	171.196	0.472	0	40	ACAB	in-vitro
C[C@H]1SC[C@H](C(=O)O)N1N=O	31372727	IENHCEGSGRQUTP-QWWZWVQMSA-N	176.197	0.516	0	40	ACAB	in-vitro
CS[C@H](C)[C@@H](O)C(=O)O	34413644	CAVZJOVYUUAHAP-QWWZWVQMSA-N	150.199	0.183	0	40	ACAB	
C[C@H](O)C1CCN(C)CC1	35598596	HLAGCVGLYKTXMD-ZETCQYMHSA-N	143.230	0.709	0	40	ACAB	in-vitro
N[C@@H]1CCOC[C@@H]1OCC1CC1	36306024	RXMZDEUIGVJQHU-BDAKNGLRSA-N	171.240	0.529	0	40	ACAB	
C[C@@H](CN)CN1CCCC1=O	36677706	SNLUHYGOYLDESA-ZETCQYMHSA-N	156.229	0.204	0	40	ACAB	
CCC(=O)N(CC)C1CCNCC1	37469405	OLFQCYCFOVKCTH-UHFFFAOYSA-N	184.283	0.997	0	40	ACAB	
CNC(=O)c1cc(N)ccc1N(C)C	40292332	RQRUZRFAZRDIDI-UHFFFAOYSA-N	193.250	0.694	0	40	ACAB	
Nc1cc(F)ccc1-c1n[nH]c(=O)[nH]1	42040472	VRGYMOGDXSIYIC-UHFFFAOYSA-N	194.169	0.486	0	40	ACAB	
Cn1cnnc1-c1cncc(N)c1	62947396	CPQXWVCFPSMPIZ-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
Oc1nc2cccnc2o1	71483236	XHYAKZQOCMEICX-UHFFFAOYSA-N	136.110	0.928	0	40	ACAB	
NC[C@@H](N)c1ccc(N)cc1	72199973	PCQYGCWYPHVHED-MRVPVSSYSA-N	151.213	0.227	0	40	ACAB	
NC(=O)c1ccnn1C(F)F	72209490	ZBZJKHFNIPASBU-UHFFFAOYSA-N	161.111	0.377	0	40	ACAB	
Cc1cc(N(C)C)ncc1CCO	72223119	YSHUUKVPRRWTLQ-UHFFFAOYSA-N	180.251	0.991	0	40	ACAB	
O=Cc1cc2c(cn1)OCO2	74941724	QSTBMCKJPCZQAG-UHFFFAOYSA-N	151.121	0.623	0	40	ACAB	in-vitro
Cn1c(C=O)cccc1=O	75525443	RLNCRKXZJJZUOU-UHFFFAOYSA-N	137.138	0.198	0	40	ACAB	in-vitro
O=C(O)[C@@]12CCC(F)(F)[C@@H](CN1)C2	75772421	VTJOANZXKHXTIO-VDTYLAMSSA-N	191.177	0.848	0	40	ACAB	
C/C(=C\C(=O)O)CN1CCOCC1	82604313	CAMVOBYPMMKXII-SOFGYWHQSA-N	185.223	0.350	0	40	ACAB	
COC(=O)C1(C(=O)OC)CC(C)C1	83158349	MHKACAGZTCUQEZ-UHFFFAOYSA-N	186.207	0.749	0	40	ACAB	
NC(=O)/C=C/c1ccccc1N	90585284	BBKOTRDCONUNLC-AATRIKPKSA-N	162.192	0.767	0	40	ACAB	
OCC1=CCCCO1	95093153	LHSFBWKMYRCCQA-UHFFFAOYSA-N	114.144	0.673	0	40	ACAB	in-vitro
C1Cc2nn3c(c2C1)CNCC3	95883416	KFEGNQFDTSLVBP-UHFFFAOYSA-N	163.224	0.475	0	40	ACAB	
Cc1ccnc2c(N)cnn12	95922578	OWWGXZCLEHSPKY-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
c1cnc(OC2CC3(CNC3)C2)nc1	96509162	WEMVRESEBKIQDZ-UHFFFAOYSA-N	191.234	0.607	0	40	ACAB	
CO[C@H]1[C@@H](CN)C1(C)C	96509575	BGCAOUNKDVTNDM-RITPCOANSA-N	129.203	0.616	0	40	ACAB	
CC[C@@H](O)C1(CO)CC1	96527213	MMIPXIHGULCROK-ZCFIWIBFSA-N	130.187	0.530	0	40	ACAB	
N[C@H]1CCCC[C@H]1n1cc(CO)nn1	97053971	QQSZPBJHJLBWSC-DTWKUNHWSA-N	196.254	0.213	0	40	ACAB	
O=C1NCC[C@@H]1OC(F)F	98095558	KZFCAXQHDCJGTK-VKHMYHEASA-N	151.112	0.114	0	40	ACAB	
COC1=CCCN1	100487203	QLPXKYBQRVRKPC-UHFFFAOYSA-N	99.133	0.468	0	40	ACAB	
O=C(O)C1C[C@H]2CC[C@H](C1)C2O	101022597	LXMGOUHEZQBMEC-INFAEJQFSA-N	170.208	0.868	0	40	ACAB	
O=C1NCC2(CC2)O1	104692959	OPZRQCQIUJGFKN-UHFFFAOYSA-N	113.116	0.259	0	40	ACAB	
CNC(=O)CC1CCN(C)CC1	202368927	OUSKOZBYBYPAHH-UHFFFAOYSA-N	170.256	0.464	0	40	ACAB	
CC(C)(O)[C@@H]1CC[C@@H](N)CO1	204336391	YKMUKNXUGUPCIS-RQJHMYQMSA-N	159.229	0.264	0	40	ACAB	
O=C(O)[C@H]1[C@H]2CC[C@H]1[C@H](O)C2	248012112	VWUFGLKXNWAAIU-YTLHQDLWSA-N	156.181	0.478	0	40	ACAB	
CC[C@]1(C)C[C@]1(N)C(=O)O	256052997	PPDKKMDHICBBHJ-RQJHMYQMSA-N	143.186	0.589	0	40	ACAB	
Cn1ncc2c1C[C@H](C(N)=S)CC2	575425617	UTAYKGUIPBUFKS-ZCFIWIBFSA-N	195.291	0.811	0	40	ACAB	
c1cn(-c2ccc3nccn3n2)cn1	1775966316	XTCMOYCYWYIWAI-UHFFFAOYSA-N	185.190	0.915	0	40	ACAB	
O=C1CCCN1C[C@@H]1CO1	77082	ZNCCGGMWVUBVBO-ZCFIWIBFSA-N	141.170	0.008	0	40	ACAB	in-vitro
CC1=CC[C@@H](C(=O)O)CN1	336738	DPTLXNUULKTIPG-ZCFIWIBFSA-N	141.170	0.584	0	40	ACAB	
Cc1nc(N)nc2c1CCC2	484960	YCGBOLMHJWHYDM-UHFFFAOYSA-N	149.197	0.856	0	40	ACAB	biogenic
C[C@H]1[C@H](C(N)=O)C(=O)OC1(C)C	1701144	FTTNAEMJRWNKHM-CRCLSJGQSA-N	171.196	0.059	0	40	ACAB	
COc1ccc([C@](C)(O)C(=O)O)cc1	2547701	GLZYBYUIBZZEPT-JTQLQIEISA-N	196.202	0.987	0	40	ACAB	
C[C@H](F)[C@H](C)[C@H](N)C(=O)O	5493328	OBENHMXGKAZGKQ-YUPRTTJUSA-N	149.165	0.392	0	40	ACAB	
CCCCC(=O)N1CCN(C)CC1	20356303	JDNGEKSTTQZLHP-UHFFFAOYSA-N	184.283	0.951	0	40	ACAB	
CCOC(=O)[C@]12C[C@H]1COC2=O	22006106	FZNZMKYHAARKOO-XNCJUZBTSA-N	170.164	0.113	0	40	ACAB	
OCc1nnc2n1CCCC2	24539679	NWGCJPPWQVPERJ-UHFFFAOYSA-N	153.185	0.107	0	40	ACAB	in-vitro
O=C(O)Cn1cnc2c1CCCC2	26507080	XJDAVGNSIUIIGA-UHFFFAOYSA-N	180.207	0.847	0	40	ACAB	in-vitro
Cc1cc(N)ccc1S(N)(=O)=O	33637024	PPGSUPFDLFLUAL-UHFFFAOYSA-N	186.236	0.225	0	40	ACAB	in-vitro
C[C@@]1(C(=O)O)CCC(=O)O1	34468955	WFCVTCIMBXTXFJ-LURJTMIESA-N	144.126	0.167	0	40	ACAB	
Cn1nccc1CNC[C@@H]1CCCO1	36901138	HNIYWMKLUXSVHV-JTQLQIEISA-N	195.266	0.689	0	40	ACAB	
COC(=O)Cc1cc(C)on1	39123944	BFEXHCWYSBOWEK-UHFFFAOYSA-N	155.153	0.699	0	40	ACAB	in-vitro
CN[C@H]1CCC[C@H]1OC	44043922	WMMFKATWGACKTE-NKWVEPMBSA-N	129.203	0.773	0	40	ACAB	
Cc1cccc(C[C@@H](N)CO)n1	44463766	SPCGSHGMBJSPRN-MRVPVSSYSA-N	166.224	0.252	0	40	ACAB	
C1CC(NC2CCNCC2)C1	52208731	WIJPSFYCRMJIGX-UHFFFAOYSA-N	154.257	0.881	0	40	ACAB	
COC(=O)c1ccoc1C(=O)O	59623567	WULAGCQNPNLHMZ-UHFFFAOYSA-N	170.120	0.764	0	40	ACAB	
N[C@H]1CCOc2ccc(F)cc2[C@H]1O	62567986	NKPAXIGUBQQRNG-WCBMZHEXSA-N	197.209	0.969	0	40	ACAB	
CNCCc1noc(C(F)(F)F)n1	71372407	HIECRMAAQJYIIH-UHFFFAOYSA-N	195.144	0.850	0	40	ACAB	in-vitro
NCC[C@@H]1CCOC2(COC2)C1	82400488	WBXBIRMOUKHJGP-MRVPVSSYSA-N	171.240	0.531	0	40	ACAB	
Cn1ncc2c1[C@H](C(=O)O)CC2	82851917	RNCFBOVLCXRJHN-ZCFIWIBFSA-N	166.180	0.535	0	40	ACAB	
NC1=N[C@H](Cc2ccccc2)CO1	83965044	SZUHCSMQSXJMOW-SECBINFHSA-N	176.219	0.943	0	40	ACAB	
Nc1cn(C2CCOCC2)nn1	86491481	IXKUIIZFHZZSSZ-UHFFFAOYSA-N	168.200	0.212	0	40	ACAB	
O=C(O)[C@H]1CCCc2nccn21	88190281	RMVNOXTYYNGKFC-ZCFIWIBFSA-N	166.180	0.845	0	40	ACAB	in-vitro
CCCn1nccc(C(=O)O)c1=O	95097647	YVXPJXNQRVJKQQ-UHFFFAOYSA-N	182.179	0.352	0	40	ACAB	
COC(=O)CC[C@H](C)OC	95348016	NSYLEMQJJNJDIA-LURJTMIESA-N	146.186	0.975	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CCNC[C@H]1F	95616503	CITOGGQERKZEIB-PHDIDXHHSA-N	161.176	0.107	0	40	ACAB	
O=C(C(F)F)N1C[C@H]2CCN[C@H]2C1	96054090	UFGFPVNBVMLUEU-RITPCOANSA-N	190.193	0.072	0	40	ACAB	
O=C(O)[C@H]1CCCCn2cnnc21	96509922	UQRXZJMFQURUQN-LURJTMIESA-N	181.195	0.630	0	40	ACAB	
CCN1CCC[C@H]1CNCCN	96528836	HJGILWFWEHEGJZ-VIFPVBQESA-N	171.288	0.019	0	40	ACAB	
COCCC1(N)CCNCC1	98213808	WQFISTGPZJTETQ-UHFFFAOYSA-N	158.245	0.104	0	40	ACAB	
CN1C[C@H]2C[C@H](O)CC[C@H]2C1	102205409	PKBWQDVUWRDPSL-DJLDLDEBSA-N	155.241	0.709	0	40	ACAB	
O[C@H]1CC[C@H]2C[C@H]1CC[C@H]2O	103156579	ZAFAKOTZLSQTTI-SPJNRGJMSA-N	156.225	0.918	0	40	ACAB	
C[C@H](O)[C@H]1[C@@H](C)N[C@@H](C(=O)O)[C@@H]1C	225467731	OUGUROIBXKNTGI-JAJWTYFOSA-N	187.239	0.064	0	40	ACAB	
CC[C@@]1(C)CC1(C(=O)O)C(=O)O	256053868	TYOQYSOLKHQICL-ZETCQYMHSA-N	172.180	0.962	0	40	ACAB	
O[C@@H]1[C@H]2CC[C@H]1c1c[nH]nc1C2	575425647	VSZBSLUFJVSMFF-ATVXKPNKSA-N	164.208	0.820	0	40	ACAB	
O=C1CN(c2ccccc2)C=NN1	51898	FMYDJKGGGCSENT-UHFFFAOYSA-N	175.191	0.566	0	40	ACAB	
CC(C)(C)C(=O)C=O	1602387	ASONUAQLGIPYMA-UHFFFAOYSA-N	114.144	0.801	0	40	ACAB	in-vitro
COc1nc2[nH]ccc2c(=O)n1C	1617010	KDRGWXUADIRGKJ-UHFFFAOYSA-N	179.179	0.270	0	40	ACAB	
CCC[C@H](O)[C@H](C)N	1759067	TXRCHGMTTXKTPE-WDSKDSINSA-N	117.192	0.495	0	40	ACAB	
N=C(N)n1ncc2c1CCCC2=O	4643006	KPYHRDLSZZFEEZ-UHFFFAOYSA-N	178.195	0.144	0	40	ACAB	
C[C@@](O)(C(=O)O)c1ccccc1O	8637952	LZMHQYDDHVJXQJ-VIFPVBQESA-N	182.175	0.684	0	40	ACAB	
CN(C)C(=O)c1cncc(Cl)n1	19092501	FAJPFOLFEIYMJX-UHFFFAOYSA-N	185.614	0.832	0	40	ACAB	in-vitro
O=Cc1cnn2c1CCC2	24406063	LATQYZZGNADRLH-UHFFFAOYSA-N	136.154	0.642	0	40	ACAB	in-vitro
COc1n[nH]cc1C(=O)O	26178585	DKRJYDYNPAQHHO-UHFFFAOYSA-N	142.114	0.117	0	40	ACAB	
CC1(C)NC(=O)C(C)(C)N1	31891523	GOZUKDFGVNBSAZ-UHFFFAOYSA-N	142.202	0.221	0	40	ACAB	
C[C@@H](O)c1cnccn1	32134891	LRQUNKQRPBWOQQ-RXMQYKEDSA-N	124.143	0.530	0	40	ACAB	biogenic,in-vitro
Cc1nc(Cl)cc(NN)n1	34100878	FSVBHXYINVNNKS-UHFFFAOYSA-N	158.592	0.724	0	40	ACAB	
CO[C@H](Cc1ccc(N)cc1)C(=O)O	34842138	QLJYLJGYIDIJPT-SECBINFHSA-N	195.218	0.911	0	40	ACAB	
CCOCCNC[C@@H](C)C(=O)OC	36229373	OQRHCRWPOTXMJY-MRVPVSSYSA-N	189.255	0.422	0	40	ACAB	in-vitro
C[C@@H](CO)N1CCCCC1	37625136	VNLCHZSSJTZGBR-QMMMGPOBSA-N	143.230	0.853	0	40	ACAB	in-vitro
CNC(=O)c1cc(C)[nH]n1	38857479	IGHCHIRGHUQPAS-UHFFFAOYSA-N	139.158	0.078	0	40	ACAB	in-vitro
CN(C)CCOc1ccc(CN)cn1	40239809	HAKHETHGZMJJPK-UHFFFAOYSA-N	195.266	0.481	0	40	ACAB	
C=CC(=O)NCCn1cccn1	42541264	KMBUFQYNRURRGS-UHFFFAOYSA-N	165.196	0.185	0	40	ACAB	
CN(C)C1(C(=O)O)CCC1	52140554	IMZJBZHYFFFPQX-UHFFFAOYSA-N	143.186	0.555	0	40	ACAB	
CN[C@H](C(=O)O)[C@H](C)OC(C)(C)C	75579248	KYXQLWFONOUGLB-BQBZGAKWSA-N	189.255	0.863	0	40	ACAB	
N[C@]1(C(=O)O)[C@H]2CCC(F)(F)[C@H]21	75772452	LLKQOWKAHGZCIO-VJJSXZLQSA-N	177.150	0.444	0	40	ACAB	
CC(=O)N(C1CC1)[C@H]1CCCNC1	79438210	RBOXZFBSCZVMNO-JTQLQIEISA-N	182.267	0.749	0	40	ACAB	
CC(C)c1cc(N)c(=O)[nH]n1	82521926	DVHLAGUELWLZPM-UHFFFAOYSA-N	153.185	0.476	0	40	ACAB	
COC(=O)c1cnc(N)cc1OC	83274588	DQOYBIMQEGLGHF-UHFFFAOYSA-N	182.179	0.459	0	40	ACAB	
C[C@@H]1O[C@H](C)[C@H](N)[C@@H]1C	83524198	KTYSMWXLTWWJAY-XZBKPIIZSA-N	129.203	0.757	0	40	ACAB	
NC[C@@H]1NCCc2sccc21	90394300	HKXJRTHHSITXHE-ZETCQYMHSA-N	168.265	0.894	0	40	ACAB	
COC(=O)Cc1nnc(C)o1	95883746	FYMVDLIVQDXOQS-UHFFFAOYSA-N	156.141	0.094	0	40	ACAB	in-vitro
C1CC1CN1CC[C@H]2CNC[C@H]21	96054119	CELJAIVKQBDQPL-VHSXEESVSA-N	166.268	0.690	0	40	ACAB	
CCCOC(=O)c1cnn(CCN)c1	96528551	KXFYMNBYOKEKEI-UHFFFAOYSA-N	197.238	0.409	0	40	ACAB	
CN(C)C(=O)C1C[C@@H]2CC[C@@H](C1)C2O	103708134	KGFRTMHKRJBBPK-DKEVHCRPSA-N	197.278	0.872	0	40	ACAB	
Cc1nn2c(c1CC(=O)O)OCC2	221310251	HYFUGSHXIYRYDO-UHFFFAOYSA-N	182.179	0.211	0	40	ACAB	
O=C1NCC[C@H]2C=CC([N+](=O)[O-])=C[C@H]12	230477728	DMTMLBCHALXLBD-SVRRBLITSA-N	194.190	0.469	0	40	ACAB	
CN1C[C@@]2(CCNC2)c2ncccc21	306131218	JYTSOQVMDHPLTG-NSHDSACASA-N	189.262	0.763	0	40	ACAB	
CCn1cc(-c2noc(CN)n2)cn1	409421776	JHGJGMFHZLAMID-UHFFFAOYSA-N	193.210	0.412	0	40	ACAB	
CCNc1nc2cccnc2n1C	585146576	WHPDAEKFJPDGMW-UHFFFAOYSA-N	176.223	1.400	0	40	ACAB	
Cc1cccc(O[C@H]2COC[C@H]2N)n1	585654327	HBPALLJOKYUMHL-BDAKNGLRSA-N	194.234	0.495	0	40	ACAB	
COC1(C(F)(F)F)CN(C(C)=O)C1	724153798	IAQUXYOIZZPSIG-UHFFFAOYSA-N	197.156	0.796	0	40	ACAB	
Cc1c[nH]c(CCO)cc1=N	1857775430	SUKOEOSUUOKYLQ-UHFFFAOYSA-N	152.197	0.337	0	40	ACAB	
CCOC(=O)C=C(N)C(F)(F)F	1857775666	NXVKRKUGIINGHD-UHFFFAOYSA-N	183.129	0.954	0	40	ACAB	
CSc1cc(N)ncn1	1675805	ZTPARTFFNQLVSF-UHFFFAOYSA-N	141.199	0.781	0	40	ACAB	in-vitro
CCCC[C@@](F)(C(N)=O)C(=O)O	5554023	BXVRBTGTKAZXOQ-SSDOTTSWSA-N	177.175	0.455	0	40	ACAB	
O=c1ncn(-c2cccc(F)n2)[nH]1	5763728	KLNTUXYXMQMTEG-UHFFFAOYSA-N	180.142	0.095	0	40	ACAB	
C[C@@H]1CSC(=S)N1	6031317	OUIAITHYQOIRPM-GSVOUGTGSA-N	133.241	0.996	0	40	ACAB	in-vitro
CCCCc1c(OC)nc(N)[nH]c1=O	16125221	RVFKKNKVXKHESH-UHFFFAOYSA-N	197.238	0.703	0	40	ACAB	
COCCOc1ncccc1C(=O)O	19406012	FGLDUXYEVPKHOF-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CC(=S)N(C)C1	20358007	PYOWOXIUSHZYAX-RXMQYKEDSA-N	173.237	0.439	0	40	ACAB	
NC(=O)Cc1cc(Cl)ccn1	21303222	XXUSDNRKSDZODE-UHFFFAOYSA-N	170.599	0.763	0	40	ACAB	
CC[C@H]1CNCC[C@H]1O	26898710	JZCKXAOPAHWWOR-NKWVEPMBSA-N	129.203	0.367	0	40	ACAB	
COc1ccc(OC)c(NN)c1	32006488	VTLHVSRCNDQMFQ-UHFFFAOYSA-N	168.196	0.989	0	40	ACAB	
Cc1cnc2n1CCNC2	34350213	JTXJNDWSZKWBTO-UHFFFAOYSA-N	137.186	0.295	0	40	ACAB	
C[C@@H]1CCC[C@@](N)(C(N)=O)C1	37460010	SDIIMRDPIGEJIP-SVRRBLITSA-N	156.229	0.379	0	40	ACAB	
CN[C@@H](C(N)=O)c1ccccc1	37855715	YYMHHPFPTALMCY-MRVPVSSYSA-N	164.208	0.432	0	40	ACAB	
Cn1cc(C(=O)O)c(Cl)cc1=O	38212670	FDQXWTFEDBWPHE-UHFFFAOYSA-N	187.582	0.737	0	40	ACAB	
O=c1cc[nH]c2c1CCC2	39052035	UTXPJLWOBZZOAL-UHFFFAOYSA-N	135.166	0.864	0	40	ACAB	
COCCCNC(=O)c1cnn(C)c1	39984815	QBAUQMHZNMUDFQ-UHFFFAOYSA-N	197.238	0.186	0	40	ACAB	
c1cnc(N[C@@H]2CCCNC2)cn1	40434800	BRHCEHBEWSIJEB-MRVPVSSYSA-N	178.239	0.641	0	40	ACAB	
OCC1CCN(c2cnccn2)CC1	40444379	TVRFEIDTLRYRBO-UHFFFAOYSA-N	193.250	0.685	0	40	ACAB	in-vitro
Cc1nc(C)n([C@@H]2CCCNC2)n1	42290487	BAOHPMOOLLSPSO-SECBINFHSA-N	180.255	0.819	0	40	ACAB	in-vitro
NCCCCN1CCC[C@H]1CO	42432744	KVKGILOIRYSBOH-VIFPVBQESA-N	172.272	0.182	0	40	ACAB	in-vitro
NC1=CC=C[C@H]2NN=N[C@H]12	44154579	FGKFYLPCAZICSN-PHDIDXHHSA-N	136.158	0.106	0	40	ACAB	
C[C@H]1CCn2cc(CCN)nc2C1	49805595	OBKLDPKQEUWZBV-QMMMGPOBSA-N	179.267	0.967	0	40	ACAB	
CN(C)C/C=C\C(=O)O	51943705	ITGIYLMMAABTHC-ARJAWSKDSA-N	129.159	0.189	0	40	ACAB	in-vitro
CCn1cnnc1C	57217745	RHYMIFQNKOJHON-UHFFFAOYSA-N	111.148	0.606	0	40	ACAB	in-vitro
COc1cccc(C(=N)N)n1	71186676	BYLMMYUJLGSLAJ-UHFFFAOYSA-N	151.169	0.374	0	40	ACAB	
C[C@@H]1CNC[C@@H]1N(C)C	74941768	WPWPUGYLNCMHFP-RQJHMYQMSA-N	128.219	0.156	0	40	ACAB	in-vitro
O=C(c1cnco1)N1CCCC1	82300525	RJDJZDQZVMSAKY-UHFFFAOYSA-N	166.180	0.911	0	40	ACAB	
O=C(NC[C@H]1CCCO1)c1cnco1	82302529	DQGSGIILZPQTMG-SSDOTTSWSA-N	196.206	0.583	0	40	ACAB	
CCOCc1ncc(C(=O)O)cn1	84065193	ZNJLGJZHNFAKRY-UHFFFAOYSA-N	182.179	0.711	0	40	ACAB	
O=C(O)[C@H]1CC12COC2	84238875	XBLWTGKPVYZOOS-SCSAIBSYSA-N	128.127	0.108	0	40	ACAB	
CN(C)[C@@H](C(=O)O)c1cncn1C	85171895	ODNDGSYWFCFBHR-SSDOTTSWSA-N	183.211	0.107	0	40	ACAB	biogenic
CCn1cc(N)c(NCCCOC)n1	95836781	MQZWGTGMEULMQP-UHFFFAOYSA-N	198.270	0.934	0	40	ACAB	
Cc1nc2nc(C(=O)O)cc(C)n2n1	96118853	FMLUERGNXLNXCY-UHFFFAOYSA-N	192.178	0.439	0	40	ACAB	
O[C@H]1[C@H]2C[C@@H](c3ccccc32)[C@H]1O	100119788	KKBAQAHAWLUGNK-XWLWVQCSSA-N	176.215	0.993	0	40	ACAB	
O=C1N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	104630544	NPAUQPZSOILENA-ZTYPAOSTSA-N	137.182	0.531	0	40	ACAB	in-vitro
CN1C[C@H](F)C[C@@H]1C(=O)O	104713621	WWTABXAXNXQPOH-RFZPGFLSSA-N	147.149	0.113	0	40	ACAB	
CCCCSc1nncn1N	107590449	AAHFWXLBQFSKLK-UHFFFAOYSA-N	172.257	0.884	0	40	ACAB	
OC[C@@H]1[C@H]2CCOC[C@@H]12	110748959	VBTCOFGVPGTNNA-FSDSQADBSA-N	128.171	0.261	0	40	ACAB	
O=C1CC[C@H]2CC(=O)[C@H]1C2	196367930	ULKIHERAAUHXMJ-RITPCOANSA-N	138.166	0.945	0	40	ACAB	
C[C@H]1CCC(=O)N1C1CCNCC1	256054105	UYIYXNXPYJYHSF-QMMMGPOBSA-N	182.267	0.749	0	40	ACAB	
O=C(O)[C@H](F)C1COC1	257813525	AGPSJNYCERYWHF-SCSAIBSYSA-N	134.106	0.056	0	40	ACAB	
CO[C@@]1(C)CO[C@@](C)(OC)CO1	173719	UUGSNNUEVKTATH-HTQZYQBOSA-N	176.212	0.758	0	40	ACAB	
CC1(C)C[C@@](C)(O)ON1C=O	302982	AARRTLNFTMGFLN-ZETCQYMHSA-N	159.185	0.267	0	40	ACAB	
Cc1nc(C)c(=O)[nH]c1C	336480	XOHWPXVKBZHLQO-UHFFFAOYSA-N	138.170	0.695	0	40	ACAB	in-vitro
O=c1cccc2n1C[C@@H]1CNC[C@@H]2C1	966590	ANJTVLIZGCUXLD-IUCAKERBSA-N	190.246	0.555	0	40	ACAB	in-vitro
CC1(C)C(=O)N[C@@]2(O)CCC[C@H]12	1721086	LEFDYJPVOYDZDZ-HZGVNTEJSA-N	169.224	0.631	0	40	ACAB	
CC(C)COCCO	2527891	HHAPGMVKBLELOE-UHFFFAOYSA-N	118.176	0.651	0	40	ACAB	
O=C1SCC[C@H]1CO	5600173	NNBGFRABULEDJS-BYPYZUCNSA-N	132.184	0.258	0	40	ACAB	
NC(=O)Nc1ccncc1	13538948	ICJVRPQWEPOSOL-UHFFFAOYSA-N	137.142	0.572	0	40	ACAB	in-vitro
CN1C(=O)COc2c(N)cccc21	15021825	TYHFSDSZRQLYEF-UHFFFAOYSA-N	178.191	0.624	0	40	ACAB	in-vitro
CC(C)(C)[C@@H](CN)OCCO	18682033	GLFMLZZHNCKTPD-SSDOTTSWSA-N	161.245	0.369	0	40	ACAB	
CNC[C@H](O)CN1CCCCC1	19685147	OJNOZELSVWQJPZ-VIFPVBQESA-N	172.272	0.053	0	40	ACAB	
O=C(C1CC1)N1CCC[C@@H](CO)C1	19780944	YAEKDGNZUQBZDY-MRVPVSSYSA-N	183.251	0.627	0	40	ACAB	
C1C[C@@H]2CCOC[C@@H]2CN1	24180997	DBFHQBCFAXNQJW-SFYZADRCSA-N	141.214	0.632	0	40	ACAB	
COc1ccc(C[C@](C)(N)CN)cc1	34423378	MDBPTEVGPIYLQS-NSHDSACASA-N	194.278	0.914	0	40	ACAB	in-vitro
C[C@H](O)c1ncc[nH]1	34448611	SQFWQHCKCDSOJK-BYPYZUCNSA-N	112.132	0.463	0	40	ACAB	in-vitro
Cn1c(=O)[nH]c2cc(N)ccc21	34574312	MHEBKJBEJUTXJQ-UHFFFAOYSA-N	163.180	0.449	0	40	ACAB	in-vitro
N[C@H](C[C@H]1CCCCO1)C(=O)O	36231077	XHRQGKXGXSRDQV-RNFRBKRXSA-N	173.212	0.358	0	40	ACAB	in-vitro
C[C@H]1CC[C@H](C)N1CC(=O)O	36379722	OASXJQXXBOTLPU-BQBZGAKWSA-N	157.213	0.944	0	40	ACAB	in-vitro
C[C@@](N)(Cc1ccccn1)C(=O)O	39236308	XNXBOBZYBGZYEA-SECBINFHSA-N	180.207	0.426	0	40	ACAB	
OCc1nc(C2CC2)n[nH]1	41057606	SMIVALJZVPOZPY-UHFFFAOYSA-N	139.158	0.174	0	40	ACAB	
C1CCCN(C2CNC2)CC1	54931382	PAKMNLRNGOSRKD-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	
O=Cc1c(C(=O)O)n[nH]c1Cl	61958008	JZTDIQAQWMQYQH-UHFFFAOYSA-N	174.543	0.574	0	40	ACAB	
N[C@@H](CO)c1cccc(F)c1F	72197363	QVPLGRFDOCDVNE-ZETCQYMHSA-N	173.162	0.957	0	40	ACAB	
Nc1cc([C@H]2CCCCN2)n[nH]1	72226783	VJKHOGVZWXFHEW-ZCFIWIBFSA-N	166.228	0.807	0	40	ACAB	
CCCN1C(=O)CC[C@@H]1CC(=O)O	77312140	OLNRYIJLDVURDG-SSDOTTSWSA-N	185.223	0.862	0	40	ACAB	in-vitro
COC(=O)C(C)(C)C(=N)N	78404153	AEDKJNZWSRYXQZ-UHFFFAOYSA-N	144.174	0.122	0	40	ACAB	
O[C@H]1CCC[C@H]1NCC1CCOCC1	82544726	NACRLJMTUOFRFC-MNOVXSKESA-N	199.294	0.916	0	40	ACAB	
COC(=O)[C@@]1(C(F)(F)F)CCNC1	82557187	ATNIMTYVLOJXKY-ZCFIWIBFSA-N	197.156	0.701	0	40	ACAB	in-vitro
CN(C)c1cnc(CN)nc1	85223470	ASHZJIQNBDFBRJ-UHFFFAOYSA-N	152.201	0.001	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCC[S@]1=O	85399353	MGHLOBWXAMHQQH-FWOIEVBISA-N	162.210	0.071	0	40	ACAB	
NCc1ccn(CCF)n1	95093821	LXWCMWQCGYFKTQ-UHFFFAOYSA-N	143.165	0.311	0	40	ACAB	
COC(CC(=O)n1ccnc1)OC	95951527	HYNSWADVRIUEGB-UHFFFAOYSA-N	184.195	0.532	0	40	ACAB	
CCN1C=CN(C)C1	100044394	IBZJNLWLRUHZIX-UHFFFAOYSA-N	112.176	0.682	0	40	ACAB	in-vitro
CCOC(=O)/C=C(/N)c1ccccn1	100218102	YYJBOEYBEJCPES-BQYQJAHWSA-N	192.218	0.944	0	40	ACAB	
CN(C)[C@@H]1CNCC12CC2	104696611	FHDGUEVZKABQHG-SSDOTTSWSA-N	140.230	0.300	0	40	ACAB	
CNC[C@H](OC)C1CC1	107156109	JWXHCFAHNPPCRL-ZETCQYMHSA-N	129.203	0.631	0	40	ACAB	
O=Cc1cnc(OCC(F)F)nc1	126451257	YGXNVYRYPBDKPA-UHFFFAOYSA-N	188.133	0.933	0	40	ACAB	
CC(=O)OC[C@H](C)F	167655327	VTLLQHMQZGLKMY-BYPYZUCNSA-N	120.123	0.908	0	40	ACAB	
CC(=O)C1=NN[C@@H](C(F)(F)F)C1	217739098	YACYDVAANKCTNE-RXMQYKEDSA-N	180.129	0.856	0	40	ACAB	
CNc1cncnc1N(C)C	221134516	VBTHPZKFFAOFFK-UHFFFAOYSA-N	152.201	0.584	0	40	ACAB	
O=C(O)[C@@H]1OC[C@H]2CCC[C@@H]21	225501541	GLKJJVOXLBAMEL-DSYKOEDSSA-N	156.181	0.886	0	40	ACAB	
NCCc1ccc2[nH][nH]c(=O)c2c1	228957808	DBUBLPJULMCIBX-UHFFFAOYSA-N	177.207	0.357	0	40	ACAB	
CN1C(=O)[C@H](N)[C@]1(C)c1ccccc1	256049973	CCRWKFVXJOUDMZ-ONGXEEELSA-N	190.246	0.701	0	40	ACAB	
O[C@]1(C(F)(F)F)CN2CC[C@H]1C2	256050643	FYFSTJCINJREPR-NTSWFWBYSA-N	181.157	0.615	0	40	ACAB	
O=C(N[C@H]1CC[C@H]1O)c1cscn1	585297710	JAQAFQYTGPDISR-CAHLUQPWSA-N	198.247	0.396	0	40	ACAB	
N[C@H]1CC[C@H](C(=O)O)CC1(F)F	953109301	ZAQYIVOJAUMNQH-WHFBIAKZSA-N	179.166	0.834	0	40	ACAB	
O=C1N=CN[C@H]1c1ccccc1	1600183	YHZWDSADTNUAOZ-QMMMGPOBSA-N	160.176	0.886	0	40	ACAB	
Nc1ccc(CC(=O)O)c(N)c1	1747035	KHZHJGIOIIUHOO-UHFFFAOYSA-N	166.180	0.478	0	40	ACAB	
N=C(N)c1ccc2nc[nH]c2c1	3871099	UHGFPMUGEQINGV-UHFFFAOYSA-N	160.180	0.847	0	40	ACAB	in-vivo
CCOC(=O)[C@@H]1C[C@H](C)CN1	4203176	DIBKCNKVDZNMDH-BQBZGAKWSA-N	157.213	0.548	0	40	ACAB	in-vitro
O=C(CCC(=O)NC1CC1)NC1CC1	5896713	QAIPOWFWGDUUIG-UHFFFAOYSA-N	196.250	0.324	0	40	ACAB	
NC[C@H]1CN(c2ccccc2)C(=O)O1	11920028	QQJDFBSOHQQLGC-VIFPVBQESA-N	192.218	0.971	0	40	ACAB	
CC(=O)OC/C=C\CN(C)C	16951232	GSOGOMUQVNWLQE-PLNGDYQASA-N	157.213	0.667	0	40	ACAB	
O[C@H]1C[C@H]2CCC[C@H]2C[C@H]1O	18057556	DRSQPFOPSKFTLI-OJOKCITNSA-N	156.225	0.918	0	40	ACAB	
CNC[C@@H](O)COCCOC(C)C	19864942	FUHULVUERYRKSJ-SECBINFHSA-N	191.271	0.008	0	40	ACAB	in-vitro
O=NN1CCC[C@H]1C(=O)O	22065336	WLKPHJWEIIAIFW-BYPYZUCNSA-N	144.130	0.217	0	40	ACAB	endogenous,in-man
C1CN[C@H]2CCC[C@@H]2NC1	24513123	ZEYLCXHQMKGZCD-YUMQZZPRSA-N	140.230	0.490	0	40	ACAB	
CCCc1cc(=O)n(CC(=O)O)cn1	26420324	LBEQLNOUFPVMFL-UHFFFAOYSA-N	196.206	0.280	0	40	ACAB	
COC(=O)[C@H]1OC12CCCC2	34087794	GJMSFJFIRGFSCE-ZCFIWIBFSA-N	156.181	0.871	0	40	ACAB	
C[C@@H](N)CN1CCOC[C@H]1C	35775374	WNGYSVZNVNLSJP-HTQZYQBOSA-N	158.245	0.054	0	40	ACAB	
NC1CC(NC(=O)C2CCC2)C1	36237070	KCFGFEYCQNCOMY-UHFFFAOYSA-N	168.240	0.392	0	40	ACAB	
C[C@H](CN)CN1CCCC1=O	36677707	SNLUHYGOYLDESA-SSDOTTSWSA-N	156.229	0.204	0	40	ACAB	
CC[C@@H]1CCCN1C(=O)C(=O)O	37915449	PGATYKHTAGMWFI-ZCFIWIBFSA-N	171.196	0.472	0	40	ACAB	in-vitro
COc1ncnc(C)c1N	39053752	LQFUPLFHVHGUDA-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
C[C@@H]1CN(C)CC[C@@H]1O	39190903	AHALXAANVVOASS-RQJHMYQMSA-N	129.203	0.319	0	40	ACAB	
COc1ccc(C=O)c(C(=O)O)c1O	39289897	QUVZZWRSELJNTJ-UHFFFAOYSA-N	196.158	0.912	0	40	ACAB	
C[C@@](N)(COc1ccccc1)C(N)=O	45517799	NWRREPKZVUAHQT-SNVBAGLBSA-N	194.234	0.268	0	40	ACAB	
CNC[C@H]1CCCN1c1cccnn1	53703942	YUORAWUIGVUNLY-SECBINFHSA-N	192.266	0.665	0	40	ACAB	in-vitro
CN1CC[C@H]2CC[C@@H](C1)N2	54956893	NLRPLOMLCUJBET-SFYZADRCSA-N	140.230	0.443	0	40	ACAB	
N[C@@H](C(=O)O)c1ccc[nH]1	59743626	XMDZSQGDOLXEQU-RXMQYKEDSA-N	140.142	0.099	0	40	ACAB	
CCOC(=O)c1n[nH]c([C@@H](C)O)n1	71049089	PEHOOILBFVEUEV-SCSAIBSYSA-N	185.183	0.035	0	40	ACAB	
Cc1cnc(C)c(S(=O)(=O)O)c1	71255544	RCYFXGRHSGBFKP-UHFFFAOYSA-N	187.220	0.945	0	40	ACAB	
Cn1ccc(CN2CCC(N)CC2)n1	72209536	AAAVYVYXQRTGGE-UHFFFAOYSA-N	194.282	0.343	0	40	ACAB	
C1C[C@H]2COC[C@H]2CN1	76571549	NTEWESQMWWIQDQ-NKWVEPMBSA-N	127.187	0.242	0	40	ACAB	
O=C1CC[C@H]2CNCC[C@@H]2N1C1CC1	84136867	DZWDNTCJRQVATP-WPRPVWTQSA-N	194.278	0.749	0	40	ACAB	in-vitro
Cc1nc(C(=N)N)co1	84290190	FJZKIELINPZRLW-UHFFFAOYSA-N	125.131	0.267	0	40	ACAB	
CC(C)(O)[C@@H]1CC[C@](C)(O)C[C@H]1O	86034581	JRNAYJOJYCECDH-MRTMQBJTSA-N	188.267	0.669	0	40	ACAB	biogenic,in-vitro
C[C@H]1CO[C@H](C)CN1C(=O)NC1CC1	95349403	LQJFKQVGAQUJCG-JGVFFNPUSA-N	198.266	0.968	0	40	ACAB	
O=C(O)[C@@H]1Cc2cccnc2N1	95829875	JSHWYMVQSPFANN-LURJTMIESA-N	164.164	0.503	0	40	ACAB	
Nc1nccn1C1CCOCC1	96029503	YQYMODZXZKTYIT-UHFFFAOYSA-N	167.212	0.817	0	40	ACAB	
CO[C@H]1[C@@H](C(=O)O)C12CCOCC2	96509554	QSNRBCVBMUZJMR-BQBZGAKWSA-N	186.207	0.513	0	40	ACAB	
CC[C@H]([C@@H](C)O)S(=O)(=O)CC	96519593	GTDFUYUOAHZJGH-RNFRBKRXSA-N	180.269	0.581	0	40	ACAB	
N[C@H]1C[C@@H]2C=C[C@@H]1C2	100648978	CYMRDAUUJQRTGL-QYNIQEEDSA-N	109.172	0.910	0	40	ACAB	
O=Cc1n[nH]c2ncnc(Cl)c12	238526302	POGQFWRXIHZDJI-UHFFFAOYSA-N	182.570	0.819	0	40	ACAB	
O[C@@H]1CC[C@@H]1NC[C@H]1CCCO1	585298348	ULPBTLRLTPOVIP-HRDYMLBCSA-N	171.240	0.278	0	40	ACAB	
O=C1CC(C(=O)N[C@@H]2CCC[C@H]2F)C1	585298447	VPQLHWPCZSTLCN-RKDXNWHRSA-N	199.225	0.972	0	40	ACAB	
Cn1c(O)nnc1C1CC=CC1	585650534	AIKPGAQSPLSWFZ-UHFFFAOYSA-N	165.196	0.954	0	40	ACAB	
O=C(O)[C@H]1C[N@]1Cc1ccccc1	1857533448	XUBLCYDJFIPOPZ-KOLCDFICSA-N	177.203	0.955	0	40	ACAB	
CCOC(=O)c1cnc(OC)nc1O	191836	RJPMHGXYDBJTGU-UHFFFAOYSA-N	198.178	0.368	0	40	ACAB	
O=S1(=O)[C@H]2C=CC[C@@H]1[C@@H](O)CC2	1023991	QIVNWKYDTXGSAN-BIIVOSGPSA-N	188.248	0.253	0	40	ACAB	
N=C(N)c1ccccc1O	1439356	IYELGEUXPAPULN-UHFFFAOYSA-N	136.154	0.676	0	40	ACAB	
Cn1cnc2nc(Cl)nc(N)c21	1562302	COUCYQIHVPHAEM-UHFFFAOYSA-N	183.602	0.599	0	40	ACAB	
C[C@H](O)CSC[C@H](C)O	1712620	WGLYLHNRGWWZMW-WDSKDSINSA-N	150.243	0.481	0	40	ACAB	
N[C@@H](Cc1ccc(O)cc1O)C(=O)O	2045187	UTIMIHJZXIJZKZ-ZETCQYMHSA-N	197.190	0.052	0	40	ACAB	in-vitro
NC(=O)[C@H](F)C(F)(F)F	2170212	LBYKCQDGXLJODK-SFOWXEAESA-N	145.055	0.372	0	40	ACAB	in-vitro
C[C@]1(C(=O)O)CC12C[C@@]2(C)C(=O)O	4728617	KBRFBMYJZWMKBM-JVHMLUBASA-N	184.191	0.962	0	40	ACAB	
Cc1n[nH]c(N2CCCCC2)nc1=O	5154641	LEIKONBUNYEFGC-UHFFFAOYSA-N	194.238	0.464	0	40	ACAB	
O=C(C1CC1)N1CCOCC1	5382450	UXMTWEKYJARZAK-UHFFFAOYSA-N	155.197	0.255	0	40	ACAB	
Nc1nc(N)nc([C@@H]2CC=CCC2)n1	5612981	PAHZSJACSRPPOI-ZCFIWIBFSA-N	191.238	0.860	0	40	ACAB	
CN(C)CCSc1nncn1C	5749031	SJMOWXWVQADMLQ-UHFFFAOYSA-N	186.284	0.469	0	40	ACAB	
Cc1cc(CN2CCC(N)CC2)on1	12398765	OXRIEGIUYACKGR-UHFFFAOYSA-N	195.266	0.906	0	40	ACAB	
S=C(NC1CC1)N1CCOCC1	13825927	OORKWARSWVWBHM-UHFFFAOYSA-N	186.280	0.356	0	40	ACAB	
C[C@@H]1SCC[C@@H]1O	14724330	HAUQWGSXLBQNPN-WHFBIAKZSA-N	118.201	0.873	0	40	ACAB	endogenous,in-man
CN1CCC(=N)NC1=O	16990352	RJJBUZDUYVHCRD-UHFFFAOYSA-N	127.147	0.009	0	40	ACAB	in-vitro
CCNC(=O)CCNC(C)(C)C	19736950	XMHLDLRWGRPCMH-UHFFFAOYSA-N	172.272	0.901	0	40	ACAB	
COC(=O)CC1=CCC(=O)N1C	19737101	IBLFDMYNZQTYMX-UHFFFAOYSA-N	169.180	0.296	0	40	ACAB	
C[C@H](NC1CC1)C(=O)N1CCCC1	20299957	KFIMCSCXHINEFY-QMMMGPOBSA-N	182.267	0.749	0	40	ACAB	
O=C(O)CCCCCn1cnnn1	32500135	VOTHMCFDFNGEQF-UHFFFAOYSA-N	184.199	0.318	0	40	ACAB	
CCOC(=O)Cc1ncccc1N	34561951	RVLUPVJZCRIMAY-UHFFFAOYSA-N	180.207	0.769	0	40	ACAB	in-vitro
C[C@H](N)C(=O)N(C)Cc1ccncc1	36776821	XEPXPNXUTNFBAY-QMMMGPOBSA-N	193.250	0.387	0	40	ACAB	in-vitro
CSC1=N[C@H](C)CN1	38892399	VQFMGZKAYGRUSU-SCSAIBSYSA-N	130.216	0.697	0	40	ACAB	
Nc1cccc([C@@H]2CNCCN2)c1	39114028	DWGPGDDOMABLQW-JTQLQIEISA-N	177.251	0.503	0	40	ACAB	
CCOC(=O)/C=C/N1CCOCC1	39278250	DZTFOBJTWGCIFC-ONEGZZNKSA-N	185.223	0.395	0	40	ACAB	
N[C@H](CO)CCc1ccccc1	39407655	ZJAOVQMCZKLAKJ-JTQLQIEISA-N	165.236	0.939	0	40	ACAB	
CCn1cccc1CN	49453083	FFFHBHWCZONDKN-UHFFFAOYSA-N	124.187	0.967	0	40	ACAB	
CN(C)C(=O)c1ccc(NN)nc1	51093569	SFEULLYKKKDIOP-UHFFFAOYSA-N	180.211	0.069	0	40	ACAB	
NCCOCC(F)F	51864079	JBJLDKCSRZAHMH-UHFFFAOYSA-N	125.118	0.227	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H](O)CC(=O)O	52249198	BFBQYHBRGKIUEG-WDSKDSINSA-N	146.186	0.868	0	40	ACAB	
CCNC[C@H](C)OC	52602181	ROJOPIDHWGFMTD-LURJTMIESA-N	117.192	0.631	0	40	ACAB	in-vitro
OCc1cnnn1-c1ccccc1	62263524	SUKBZKBDHCCBBH-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	in-vitro
O=C1CC2(CCOCC2)CC(=O)N1	62950903	YUQXACPRAVVGIW-UHFFFAOYSA-N	183.207	0.220	0	40	ACAB	
NCC1(CCO)CCCC1	71790863	XFNILSFZGMGXCN-UHFFFAOYSA-N	143.230	0.888	0	40	ACAB	in-vitro
CC(=O)N1CCN[C@H]2CCCC[C@@H]21	72210172	JMDUCUUJJMQSSP-UWVGGRQHSA-N	182.267	0.749	0	40	ACAB	
NCc1cnn(C(F)F)c1	72226557	ZCNVZHJYOLUBJF-UHFFFAOYSA-N	147.128	0.737	0	40	ACAB	
Cn1cc2c(n1)C[C@H]1CC[C@@H]2N1	74340882	VNLNGTFNFQIWJT-SVRRBLITSA-N	163.224	0.769	0	40	ACAB	
CCCOC(=O)CCc1nc[nH]n1	75110377	UOEKTHYJNRSYCR-UHFFFAOYSA-N	183.211	0.691	0	40	ACAB	
CNc1ncc(C(=O)OC)s1	75110715	VMVNSABKEREPNI-UHFFFAOYSA-N	172.209	0.971	0	40	ACAB	in-vitro
NC1C[C@@H]2COC[C@H]2C1	76571746	KVZWFZRFPLXNJF-PHDIDXHHSA-N	127.187	0.370	0	40	ACAB	
CN1CCNC[C@@H]1C(C)(C)C	82845673	ZKUOKKDZVODPCK-MRVPVSSYSA-N	156.273	0.936	0	40	ACAB	
C1CS[C@H](c2nnn[nH]2)C1	87699633	HLKHXABCABPKGH-BYPYZUCNSA-N	156.214	0.768	0	40	ACAB	
O=C1CCN(Cc2ccon2)C(=O)N1	88061544	JBYLFGVSOVUUPE-UHFFFAOYSA-N	195.178	0.117	0	40	ACAB	
CC(C)CC(=O)N1C[C@@H](O)[C@H](C)C1	95454218	HHLBJBWYXOSUMT-RKDXNWHRSA-N	185.267	0.872	0	40	ACAB	
CN(C)c1ccc(C=O)c(N)n1	95764073	XTUVHSMGTQWALI-UHFFFAOYSA-N	165.196	0.542	0	40	ACAB	
CN1C(=O)[C@H](N)[C@H]1c1ccc(F)cc1	96526119	ZBYRVAMORWQPFU-RKDXNWHRSA-N	194.209	0.666	0	40	ACAB	
OC[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1CO	100002780	IGHHPVIMEQGKNE-BGZDPUMWSA-N	154.209	0.409	0	40	ACAB	
CCOC(=O)c1cc(O)on1	100099643	YDNVZHNBNHOKMQ-UHFFFAOYSA-N	157.125	0.557	0	40	ACAB	
NCc1ccc(=O)[nH]c1C1CC1	225738374	FJYSMZHQIVZWKW-UHFFFAOYSA-N	164.208	0.711	0	40	ACAB	
FC1[C@H]2CNC[C@H]1COC2	257959175	XDYYTHQYDUKBMN-WDSKDSINSA-N	145.177	0.190	0	40	ACAB	
CO[C@@H]1COCC[C@@H]1CO	306440978	RTJYNCAWSBHBLD-RNFRBKRXSA-N	146.186	0.030	0	40	ACAB	
Cc1nn2cnnc2c(O)c1C	616567819	BIMSQVHQDVTZHT-UHFFFAOYSA-N	164.168	0.447	0	40	ACAB	
COC(=O)[C@@H]1C[C@]1(Cl)OC	1571543	DUXBZAFTZOOLAN-NJGYIYPDSA-N	164.588	0.761	0	40	ACAB	
CCCCNC(=N)N	1652055	CGWBIHLHAGNJCX-UHFFFAOYSA-N	115.180	0.270	0	40	ACAB	
C[C@H]1C[C@@H](O)CC(=O)O1	1679584	KKZQBMBBMJKIRQ-CRCLSJGQSA-N	130.143	0.073	0	40	ACAB	endogenous,in-man
[O-][n+]1cc[n+]([O-])c2cc(Cl)ccc21	1681116	WNUHANLEJDTRNV-UHFFFAOYSA-N	196.593	0.760	0	40	ACAB	
COCCOC(=O)OCCOC	1683473	STLGQBDVSTWGIP-UHFFFAOYSA-N	178.184	0.432	0	40	ACAB	
CCCCONC(N)=O	1757642	RDEAKCXMQCTSEB-UHFFFAOYSA-N	132.163	0.386	0	40	ACAB	
CC[C@@H](C)N1CCC(=O)NC1=O	3887819	YWTPQCYJVYDSBA-ZCFIWIBFSA-N	170.212	0.727	0	40	ACAB	
Cc1nn(-c2ccccc2)n[n+]1C	4771366	IVURPWVROXKLFQ-UHFFFAOYSA-N	175.215	0.400	0	40	ACAB	
C[C@@H]1C[C@@H](C)NC(=S)N1	6438033	CYAIPFCCRKIPBA-RFZPGFLSSA-N	144.243	0.631	0	40	ACAB	
COCn1ccnc1[P@](C)(=O)O	12523650	RANMRTPIFUDKFC-UHFFFAOYSA-N	190.139	0.013	0	40	ACAB	
Cc1cc(=O)[nH]c2nc(N)ccc12	18155394	URBSEJOKAKIABF-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
O=C(NC1CCCC1)[C@@H]1CNCCO1	19686024	HYRZKRLDMCPRCZ-VIFPVBQESA-N	198.266	0.034	0	40	ACAB	
C1CN[C@@H]2CCC[C@H]2OC1	24513136	NJJUVEHYGBGSLY-HTQZYQBOSA-N	141.214	0.917	0	40	ACAB	
CNC[C@H](O)c1ccccn1	32005696	USOSIWSZNNWAQV-QMMMGPOBSA-N	152.197	0.334	0	40	ACAB	
COC(=O)[C@@]1(N)CCc2ccccc21	34195873	LMEYOVHVNJPYHW-LLVKDONJSA-N	191.230	0.960	0	40	ACAB	
C[C@]1(C(=O)O)CCC(=O)O1	34468953	WFCVTCIMBXTXFJ-ZCFIWIBFSA-N	144.126	0.167	0	40	ACAB	
CNCCCC(=O)NC1CC1	37477477	VXOOJRIYTVXLGL-UHFFFAOYSA-N	156.229	0.265	0	40	ACAB	
O=C(CC1CCNCC1)NCC1CC1	37981965	YJPAUVSOSBFGMI-UHFFFAOYSA-N	196.294	0.902	0	40	ACAB	
CCNc1ncccc1CN	41167133	BGFLUXKQWIPVFZ-UHFFFAOYSA-N	151.213	0.972	0	40	ACAB	
Cn1nc(CCN)cc1C1CC1	41167990	LXZKDCXFIYZNEE-UHFFFAOYSA-N	165.240	0.799	0	40	ACAB	
NC(=O)CSCc1ccco1	48101668	PEAQWSOVDCXQCW-UHFFFAOYSA-N	171.221	0.998	0	40	ACAB	
CNC(C)(C)CN(C)C	61319509	DWDKWWUNXACCSS-UHFFFAOYSA-N	130.235	0.546	0	40	ACAB	
Cc1cc(C)n(C)c(=O)c1CN	62198806	XATKIQNSVGLPJO-UHFFFAOYSA-N	166.224	0.461	0	40	ACAB	
C[C@H]1C[C@H](O)Nc2nc(N)ccc21	62720643	JJJNUADTWIIIAU-XNCJUZBTSA-N	179.223	0.901	0	40	ACAB	
O=C(C1CC1)[C@H]1CCCN1	76573857	YWZXDXAPXCGVQK-SSDOTTSWSA-N	139.198	0.718	0	40	ACAB	
C[C@H](c1nccs1)N(C)C(=O)CN	79436238	WWYOWGNATOFJHG-ZCFIWIBFSA-N	199.279	0.621	0	40	ACAB	
O=C(O)c1nc2n(c1C(=O)O)CCC2	82386097	DEQCEHQJPHEBJA-UHFFFAOYSA-N	196.162	0.226	0	40	ACAB	
OC[C@@H]1CCc2cnoc2C1	82407453	OZIAIEZIKOBWFB-ZCFIWIBFSA-N	153.181	0.772	0	40	ACAB	
Cc1ocnc1CC(=O)O	82838177	ORRSLIXXIMTKIU-UHFFFAOYSA-N	141.126	0.610	0	40	ACAB	
CC(=O)NCc1ccon1	86442545	GPLZKBRTDBXGCF-UHFFFAOYSA-N	140.142	0.311	0	40	ACAB	
C[C@@H]1NCCC[C@@H]1C(=O)N1CCCC1	87121800	XDJUBZAIHGLHHP-UWVGGRQHSA-N	196.294	0.997	0	40	ACAB	
C1CC1OC1CNC1	96034710	WZRONHFYEBDCQR-UHFFFAOYSA-N	113.160	0.137	0	40	ACAB	
CC(C)(C)[C@@H]1C(=O)COC1=O	100494925	VXGHAZXYNYEMAQ-ZCFIWIBFSA-N	156.181	0.775	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2CC[C@H]21	104703877	LGOIBBWJYJOSHI-SCDXWVJYSA-N	112.128	0.727	0	40	ACAB	
NC(=O)c1cc2occc2[nH]1	115386988	ORDGRVHYBUSPJN-UHFFFAOYSA-N	150.137	0.860	0	40	ACAB	
CNC1=C(N=O)SCCN1	138592652	NQXNZOQGABJWFX-UHFFFAOYSA-N	159.214	0.435	0	40	ACAB	in-vitro
C=C[C@@H]1COC(C)(C)N1	144167359	QSZLXMIXBDOUGF-ZCFIWIBFSA-N	127.187	0.897	0	40	ACAB	
O=C(O)[C@@H]1OCCO[C@@H]1c1ccco1	217697779	RSJWHDYQBVUFMU-HTQZYQBOSA-N	198.174	0.821	0	40	ACAB	
CN1O[C@H](C(=O)O)CC12CCC2	217724404	FZZKZCOCGMWVRE-LURJTMIESA-N	171.196	0.629	0	40	ACAB	
COC1CN(c2ccnc(C)n2)C1	307689554	NNLDSRLZISXVKH-UHFFFAOYSA-N	179.223	0.620	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H](C(=O)O)S1	338469	VZKPHLAASBCFGX-ZXZARUISSA-N	176.193	0.420	0	40	ACAB	
CC(C)Nc1nc2nonc2nc1N	548882	MSILKUOQVWGQJR-UHFFFAOYSA-N	194.198	0.415	0	40	ACAB	
NC(=O)[C@@H](O)c1ccc(Cl)cc1	1620940	LDVLVMRFNCMVLS-ZETCQYMHSA-N	185.610	0.859	0	40	ACAB	
Cc1ccc(-[n+]2cc(O)on2)cc1	1668375	XIIZHMNSBLVHKS-UHFFFAOYSA-O	177.183	0.965	0	40	ACAB	in-vitro
Cc1nnc2sc(S)nn12	1719294	NBEJIOMDWFNHOW-UHFFFAOYSA-N	172.238	0.783	0	40	ACAB	
CC[C@H]1CNC[C@@]1(C)C(=O)O	4204081	BLZJBHSEVGRBAJ-POYBYMJQSA-N	157.213	0.707	0	40	ACAB	
N[C@H](CC1=CCCC1)C(=O)O	4899743	MNHWYCRCODAGAH-SSDOTTSWSA-N	155.197	0.899	0	40	ACAB	
NOCc1ccc(C(=O)O)cc1	5569683	OMRHFPOJOQVYRB-UHFFFAOYSA-N	167.164	0.775	0	40	ACAB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1C	5662466	UTNYTXGLYBQBNL-SCSAIBSYSA-N	184.195	0.135	0	40	ACAB	
CN1C[C@@H](F)OC(F)(F)C1	6378780	FMECCKSNDVPEII-BYPYZUCNSA-N	155.119	0.837	0	40	ACAB	
Nc1cnn(-c2ccccc2)n1	6535778	VJOJLJGJYMRISA-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
CCOC(=O)[C@H](N)C(C)(C)C	13351738	DZYMZVGPERHWSO-LURJTMIESA-N	159.229	0.923	0	40	ACAB	
CN(C)C[C@H]1[C@@H](O)C2CCN1CC2	19366216	QCSQYKDYQANCJV-UWVGGRQHSA-N	184.283	0.003	0	40	ACAB	
Nc1nc2nccnc2s1	34172114	IGXMPTMLSAOJBY-UHFFFAOYSA-N	152.182	0.669	0	40	ACAB	in-vitro
COC(=O)C[C@@H]1C=C[C@H](O)C1	34235403	SOVNDLFKPGLMEE-RQJHMYQMSA-N	156.181	0.487	0	40	ACAB	
CCOC(CC(N)=O)OCC	34382798	MVRNDGSFTDOMJZ-UHFFFAOYSA-N	161.201	0.261	0	40	ACAB	in-vitro
O=S1(=O)CCCN1c1ccncc1	38974080	IZHWNBDPBZAVPW-UHFFFAOYSA-N	198.247	0.622	0	40	ACAB	
C[C@@H]1CCN(CCO)C1	39077723	ZOTVJESZONIGGS-SSDOTTSWSA-N	129.203	0.321	0	40	ACAB	in-vitro
CC(C)(O)[C@H]1CCCN1	39275557	PSXWGNIMIRRWRB-ZCFIWIBFSA-N	129.203	0.509	0	40	ACAB	in-vitro
O=C(O)CC[C@H]1CCNC1	39305639	VQCUMONTEGWEIX-LURJTMIESA-N	143.186	0.461	0	40	ACAB	in-vitro
NC(=O)c1ccc(F)c(C=O)c1	45328608	QRDXPJDKBLBYAZ-UHFFFAOYSA-N	167.139	0.737	0	40	ACAB	
Cc1ccnc(N2CC[C@H](O)C2)n1	61859799	CUVDBTRUDYXDNK-QMMMGPOBSA-N	179.223	0.356	0	40	ACAB	
C[C@@H]1CN(C(=O)c2ccco2)CCN1	62567768	HCSDYDJYVLRACX-MRVPVSSYSA-N	194.234	0.714	0	40	ACAB	
COCC(=O)N[C@H](C)C(C)C	70224941	GBJNIQRCJOGWML-SSDOTTSWSA-N	159.229	0.794	0	40	ACAB	
NCc1ccn(CC(F)(F)F)n1	72209681	QGONFWVVNFQGJT-UHFFFAOYSA-N	179.145	0.904	0	40	ACAB	in-vitro
C[C@@H]1NCC[C@@H]1C(=O)O	75421769	SGNKGPSXXFQUHT-WHFBIAKZSA-N	129.159	0.069	0	40	ACAB	in-vitro
NC(=O)c1cc(F)cc(C(=O)O)c1	75847352	FHMYTLGYVIKGSU-UHFFFAOYSA-N	183.138	0.623	0	40	ACAB	
C1C[C@@H]2OCC[C@@H]2CN1	76571606	TXUAGBMPDJZPAN-RQJHMYQMSA-N	127.187	0.385	0	40	ACAB	in-vitro
CCN(CCN)C[C@@H]1CCCN1C	79406170	ALMNYNHMJMWNAE-JTQLQIEISA-N	185.315	0.361	0	40	ACAB	
COc1cc(CN)ccc1N	82407636	ITVCZVQGSJCSLW-UHFFFAOYSA-N	152.197	0.736	0	40	ACAB	
O=C(O)[C@@H](O)C1CCC1	82707842	WDUASXFZWNGNDP-YFKPBYRVSA-N	130.143	0.232	0	40	ACAB	
O=C(O)c1cc2n(n1)CCCN2	82852585	JORLMYBWNUDYAT-UHFFFAOYSA-N	167.168	0.397	0	40	ACAB	
COC(=O)[C@H]1CCCC[C@H]1CN	83825535	MMZFVMGKNMIQMM-YUMQZZPRSA-N	171.240	0.925	0	40	ACAB	
COCCc1cnc(N(C)C)[nH]c1=O	85396364	GTQNBUIKQIGGTJ-UHFFFAOYSA-N	197.238	0.025	0	40	ACAB	
O[C@H]1CCCN([C@H]2CCCNC2)C1	86410439	VLHVFQLTMXOXJI-UWVGGRQHSA-N	184.283	0.195	0	40	ACAB	
NCCc1cnc(Cl)nc1	95642204	QAOKYPRWQCSYGL-UHFFFAOYSA-N	157.604	0.631	0	40	ACAB	
COCCCOC1CC2(CNC2)C1	96509169	BNJBCDGVZBAHCF-UHFFFAOYSA-N	185.267	0.792	0	40	ACAB	
CO[C@@H]1[C@H](CN)C12CCOCC2	96509563	UODZPLOZVHCKGY-JGVFFNPUSA-N	171.240	0.387	0	40	ACAB	
Cc1cc(N)cc(OCCO)c1	98096567	YTELDQBADXGGCT-UHFFFAOYSA-N	167.208	0.948	0	40	ACAB	in-vitro
CN1[C@@H]2C=C[C@@H]1CC(O)C2	100004078	GXSKBBRWKUAYEJ-RNFRBKRXSA-N	139.198	0.380	0	40	ACAB	
CO[C@]1(C)CCNC1	107114404	UQSUXKPECVWYHC-ZCFIWIBFSA-N	115.176	0.385	0	40	ACAB	in-vitro
Cc1cn(C)c(NN)n1	144010199	PHDGRWYYUUPLPB-UHFFFAOYSA-N	126.163	0.014	0	40	ACAB	
COC(=O)[C@H]1CCN1CC(F)(F)F	158759697	ALXWMMSELAKYLB-RXMQYKEDSA-N	197.156	0.796	0	40	ACAB	
C[C@@H]1NCCCN(CCF)C1=O	218359648	DVCIZIMSVPADTB-ZETCQYMHSA-N	174.219	0.166	0	40	ACAB	
COC(=O)[C@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23	252515423	JSISJOWGBCKCEN-XUUWZHRGSA-N	166.176	0.240	0	40	ACAB	
CC(C)[C@@H](CC(=O)O)[C@@H](N)C(=O)O	1631047	MOPYLICRFHPQOR-IYSWYEEDSA-N	189.211	0.145	0	40	ACAB	
COC(=O)c1c(O)cc(OC)cc1O	1654250	JSZHZLWKXWFJCG-UHFFFAOYSA-N	198.174	0.893	0	40	ACAB	
O=C1CCN2C=CSC2=N1	1655490	LUWDQQNQDGUSIW-UHFFFAOYSA-N	154.194	0.793	0	40	ACAB	
FCCNCCF	1698809	SPUSFHUCTMCJRT-UHFFFAOYSA-N	109.119	0.515	0	40	ACAB	
COC(=O)/C=C/n1ccc(=O)cc1	1720414	AQPFAQLEOLXMHC-QPJJXVBHSA-N	179.175	0.492	0	40	ACAB	
COC(=O)CCN1C[C@H]1C	2046062	SJBBVDWFSHQCSC-XPJFZRNWSA-N	143.186	0.254	0	40	ACAB	
CC(C)[C@H](CC(=O)O)C(=O)O	2046447	RKAFKUROUOLPOL-YFKPBYRVSA-N	160.169	0.818	0	40	ACAB	in-vitro
Cc1cc(N)cnc1N	2585531	NHGCVIIPNIZFJM-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	
CC1(C)CC(=O)N[C@@]1(C)O	3897383	LULKZZADSWJRGB-ZETCQYMHSA-N	143.186	0.241	0	40	ACAB	
O=C(O)[C@@H]1Cc2ccccc2OC1=O	6576131	MBUFGQWXDBCBSX-ZETCQYMHSA-N	192.170	0.849	0	40	ACAB	
OCc1ccc2c(c1)CNCC2	13518425	RAUHFTOXJZRVIJ-UHFFFAOYSA-N	163.220	0.825	0	40	ACAB	
COc1cc([C@H](O)[C@@H](C)O)ccc1O	15112845	PZKYCBMLUGVAGH-LHLIQPBNSA-N	198.218	0.815	0	40	ACAB	biogenic,in-vitro
O=C(CO[C@H]1CCCNC1)NC1CC1	19965413	IDDQUXXRHUDZBX-VIFPVBQESA-N	198.266	0.034	0	40	ACAB	
CCN1CCC[C@@H]1CNC(N)=O	20285391	YFKFZLXPHYBZIO-SSDOTTSWSA-N	171.244	0.139	0	40	ACAB	
CN(C)CCNc1ncccn1	21009509	SVSHSGMJDGVZGF-UHFFFAOYSA-N	166.228	0.450	0	40	ACAB	
COC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1	22204092	ZGVJCGNGCLAOIV-ZETCQYMHSA-N	199.250	0.806	0	40	ACAB	
O=C1C[C@](O)(C(F)F)CCO1	32628946	QGYFVANOISWUQI-LURJTMIESA-N	166.123	0.320	0	40	ACAB	
NNc1cccc(O)c1	34276250	GWQIHHJJAXBWAO-UHFFFAOYSA-N	124.143	0.678	0	40	ACAB	in-vitro
O=C(C1CC1)N1CCC[C@H](O)C1	35186902	SQMPLOHSELXRBH-QMMMGPOBSA-N	169.224	0.380	0	40	ACAB	
Cn1c(C=O)ccc1C(=O)O	39057627	IRZBYIDEBJVXLK-UHFFFAOYSA-N	153.137	0.536	0	40	ACAB	in-vitro
COC(=O)[C@H]1CC[C@H]1CO	39087505	HVAGTCIDQYNDNN-WDSKDSINSA-N	144.170	0.178	0	40	ACAB	
O=C(O)c1cccc2c(=O)[nH]cnc12	40448346	YMZRVSIMAIQEJB-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
CCCc1nc([C@@H]2CNCCO2)n[nH]1	43705456	DXQSILJDFCMEOL-ZETCQYMHSA-N	196.254	0.418	0	40	ACAB	in-vitro
N[C@H](CCO)c1cncs1	44235477	CAYOANSEYRZPBB-RXMQYKEDSA-N	158.226	0.525	0	40	ACAB	
Nc1cccc(Cn2cnnc2)c1	54405084	NXPMKEWNSXIJNP-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
CC(C)[C@H]1CNCCN1C	62566258	ZLIRFYITEGBFOY-MRVPVSSYSA-N	142.246	0.546	0	40	ACAB	in-vitro
O=c1[nH]c2ccc(CO)cc2o1	70187378	NXBVOKQMQOBLFE-UHFFFAOYSA-N	165.148	0.613	0	40	ACAB	
CNC(=O)c1conc1[C@H](C)N	72208396	FEAJXOKUJQXUBF-BYPYZUCNSA-N	169.184	0.054	0	40	ACAB	
OC[C@@H]1CC12CCOCC2	74942046	JKZFXRMBOOPAPG-ZETCQYMHSA-N	142.198	0.795	0	40	ACAB	in-vitro
O=Cc1cccc2[nH]c(=O)oc12	82404742	GPOBWJPKFYOZEK-UHFFFAOYSA-N	163.132	0.934	0	40	ACAB	
O=Cc1cccn2ncnc12	82408905	FJCUWKXNQUGVPH-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
CCc1nc2ccc(N)cn2n1	82749508	SOZKOGFRZBQTQZ-UHFFFAOYSA-N	162.196	0.874	0	40	ACAB	
COc1noc(C)c1N	82836312	CELLKHBWKDYOQE-UHFFFAOYSA-N	128.131	0.574	0	40	ACAB	
OC1(c2c(F)cccc2F)CNC1	84351651	WKYLGDHJUQGCFE-UHFFFAOYSA-N	185.173	0.756	0	40	ACAB	
COC(=O)CC(=O)N1C=CC=CC1	85343543	MMJVAKFTVVNTHR-UHFFFAOYSA-N	181.191	0.462	0	40	ACAB	
C[C@@H]1C[C@H](N)CN(CCC(=O)O)C1	87042208	BYPGWQVEPDPQQG-SFYZADRCSA-N	186.255	0.130	0	40	ACAB	
CN1CCC[C@@H](O[C@@H]2CCNC2)C1	95097312	XIVNNKOFRKWACO-NXEZZACHSA-N	184.283	0.459	0	40	ACAB	
O[C@]12C[C@H]3[C@@H]4C[C@@H]5[C@@H]([C@H]41)[C@@H](C[C@@H]53)O2	104107398	LMVVLBAUVNAUMW-LHIDOPGTSA-N	178.231	0.996	0	40	ACAB	
CN1C[C@H]2CN(C(=O)C3CC3)C[C@H]2C1	141947982	PGOFQHMNZDMFOH-AOOOYVTPSA-N	194.278	0.416	0	40	ACAB	
COc1cc(N)c(CO)cc1OC	168043204	XDHUFDMFQZPLSG-UHFFFAOYSA-N	183.207	0.778	0	40	ACAB	
O=C1CC[C@@H]2C[C@H]2N1	196263534	SHQSKVMZLQYOCE-RFZPGFLSSA-N	111.144	0.285	0	40	ACAB	
CCS(=O)(=O)[C@@H]1CCCNC1	199558125	WHUBOZFPOYDNFU-SSDOTTSWSA-N	177.269	0.173	0	40	ACAB	
C[C@H]1C[C@H](C(=O)O)C[C@@H](C)N1	252507135	ZFUAHVNAKAJLAL-KVSKUHBBSA-N	157.213	0.848	0	40	ACAB	
CC[C@H](F)C(=N)N	257197865	LPVZZKFSGBFJFC-VKHMYHEASA-N	104.128	0.670	0	40	ACAB	
CCn1ncc2c1[C@H](COC)CNC2	306135793	PAZHICUJUXAYDN-VIFPVBQESA-N	195.266	0.736	0	40	ACAB	
Cn1ccc([C@@H]2C[C@@H]2N)n1	306827602	HIKRLKKALOIMGD-RITPCOANSA-N	137.186	0.235	0	40	ACAB	
N[C@H]1CCNC12CCCC2	401401022	PQIKSOGSQGAJNI-ZETCQYMHSA-N	140.230	0.620	0	40	ACAB	
N[C@@H]1CC[C@H](C(=O)O)CC1(F)F	953109298	ZAQYIVOJAUMNQH-CRCLSJGQSA-N	179.166	0.834	0	40	ACAB	
NC[C@H]1Nc2ccc(F)cc2N1	1772765496	HCUJPDPUGXRUQD-QMMMGPOBSA-N	167.187	0.948	0	40	ACAB	
CSc1nc(N)c(C)c(=O)n1C	330419	NORZOCSYIXODJH-UHFFFAOYSA-N	185.252	0.393	0	40	ACAB	
Cc1cc(C)[n+](C)cc1C(N)=O	331194	ILTNHIQHTVYPLH-UHFFFAOYSA-O	165.216	0.227	0	40	ACAB	
Cn1cnc2c(=O)[nH]ccc21	517188	ISKLLPWUCLEBGF-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	
C[C@H](O)[C@@H]1CCCCN1	1580300	GSPAVZIEDMALNO-BQBZGAKWSA-N	129.203	0.509	0	40	ACAB	in-vitro
C[C@H](C(=O)O)[C@@H]1SC(=O)NC1=O	3637789	KWHFVHRLIRLOLD-HRFVKAFMSA-N	189.192	0.059	0	40	ACAB	
CCCO[C@H]1CCS(=O)(=O)C1	5193795	ICUWBSAQKRJBKU-ZETCQYMHSA-N	178.253	0.600	0	40	ACAB	
O=C(O)/C=C\CC(=O)O	5339702	XVOUMQNXTGKGMA-UPHRSURJSA-N	130.099	0.102	0	40	ACAB	in-vitro
O=C1CCC[C@@H]1NC(=O)C(F)(F)F	5600203	YGPMJMUHCRQNQP-BYPYZUCNSA-N	195.140	0.787	0	40	ACAB	
CSc1ncn(C)c1C(N)=O	13207630	CMTNXTWOENMQFR-UHFFFAOYSA-N	171.225	0.241	0	40	ACAB	
CCOC(=O)[C@H]1CCCN(C(=N)N)C1	14607245	SZCYMZXHVPIMFH-ZETCQYMHSA-N	199.254	0.155	0	40	ACAB	
[O-][n+]1onc2c3nsnc3ccc21	17083464	FSSXIMMEQIXNDM-UHFFFAOYSA-N	194.175	0.466	0	40	ACAB	
CC[C@H](C)NC(=O)[C@H]1CCCN1	19409680	MUVJYDKFWDAROM-JGVFFNPUSA-N	170.256	0.653	0	40	ACAB	
O=C(O)[C@@H]1Cc2ccccc2[S@@]1=O	20380744	ZHHAJRHAMUSICW-ISVAXAHUSA-N	196.227	0.804	0	40	ACAB	
C[C@@H]1CNC[C@H](C(=O)O)C1	34119861	CBDSIHCOUDRMMA-NTSWFWBYSA-N	143.186	0.317	0	40	ACAB	
C[C@@H](N)[C@@H](O)Cc1ccccc1	34467473	IQLWJEQETTYONH-SCZZXKLOSA-N	165.236	0.937	0	40	ACAB	in-vitro
CN(CCO)C1CCCC1	35649845	HDGRFLKSNLLPQX-UHFFFAOYSA-N	143.230	0.853	0	40	ACAB	
O=C1C=C(c2ccccc2)C(=O)N1	39250202	IYMZEPRSPLASMS-UHFFFAOYSA-N	173.171	0.726	0	40	ACAB	
O=C(O)[C@H]1CC(c2ccccc2)=NN1	39395500	VBNSXUOMQDHOKL-SECBINFHSA-N	190.202	0.837	0	40	ACAB	
O=C(O[C@H]1CCNC1)c1ccncc1	42768335	QDOIALQJBGRNGH-VIFPVBQESA-N	192.218	0.600	0	40	ACAB	
O=C(O)CC1(CO)CC1	49582037	OVMNWDIMDCLADX-UHFFFAOYSA-N	130.143	0.234	0	40	ACAB	in-vitro
CCOCCCNC(C)=O	59916488	CGCYTLYRXLCRDY-UHFFFAOYSA-N	145.202	0.549	0	40	ACAB	
O[C@@H]1CCN(c2ccncc2)C1	61707443	HHYWFIGUFNRYPN-SECBINFHSA-N	164.208	0.653	0	40	ACAB	
CC(C)N[C@@H]1CCNC1	62963619	FUOPYXYKWKCPLR-SSDOTTSWSA-N	128.219	0.346	0	40	ACAB	
Cc1ncc(CCC(=O)O)[nH]1	71494010	RUQVMTOOQOOPNL-UHFFFAOYSA-N	154.169	0.735	0	40	ACAB	
CC(C)O[C@@H](CC(=O)O)C(=O)O	72207161	UOUPQZOTGJZSOL-YFKPBYRVSA-N	176.168	0.339	0	40	ACAB	
C[C@@H](O)[C@@H]1CC(F)(F)CN1	72208861	GQEJHVTVPJPMRW-UHNVWZDZSA-N	151.156	0.364	0	40	ACAB	
NCCn1c(CO)nc2ccccc21	72323969	IUBCGGKCTDBVLB-UHFFFAOYSA-N	191.234	0.487	0	40	ACAB	
C[C@H]1COCCCN1	74536058	JXXVNJUPCPLXJI-LURJTMIESA-N	115.176	0.385	0	40	ACAB	in-vitro
CCNC[C@@H]1CCCN1C(C)=O	79437333	NWDXQEPPYRSDTO-VIFPVBQESA-N	170.256	0.607	0	40	ACAB	
c1cnc(N2C[C@H]3CNC[C@@H]3C2)nc1	82666521	LYKHQBGOAHMZJI-RKDXNWHRSA-N	190.250	0.132	0	40	ACAB	
Cc1n[nH]cc1CNCC(C)(C)O	82687375	ZSOPFZLOYUJDFW-UHFFFAOYSA-N	183.255	0.579	0	40	ACAB	
OCCNCCC1CC1	83894487	RATRMLQDLWFDKL-UHFFFAOYSA-N	129.203	0.368	0	40	ACAB	
CNC[C@H](O)C1CCC1	87586247	JZZNCFCHUBZZOD-ZETCQYMHSA-N	129.203	0.367	0	40	ACAB	
COC(=O)[C@H](Cc1ccco1)C(=O)O	95347649	VMSVVOJCJXFXJI-SSDOTTSWSA-N	198.174	0.696	0	40	ACAB	in-vitro
CCC(CC)[C@H](N)C(=O)OC	95532773	FIIIVUQDQKWIKT-ZETCQYMHSA-N	159.229	0.923	0	40	ACAB	biogenic
COc1ccc(C(=O)O)c(N)n1	95635240	SYDXANXSWQIFKU-UHFFFAOYSA-N	168.152	0.371	0	40	ACAB	in-vitro
Cn1c(CNC2CC2)nnc1C1CC1	96515837	JAYCLFCWMYVOKW-UHFFFAOYSA-N	192.266	0.945	0	40	ACAB	
CS(=O)(=O)[C@@H](CO)C1CCCC1	96526862	OFXJPIWLGRPNPF-QMMMGPOBSA-N	192.280	0.582	0	40	ACAB	
COc1cn(CC(=O)O)c(C)cc1=O	97695951	BXSTTZSSJUWBRE-UHFFFAOYSA-N	197.190	0.250	0	40	ACAB	
Nc1cn(CC2CC2)cn1	98213932	PSTRGTVJXATEJU-UHFFFAOYSA-N	137.186	0.875	0	40	ACAB	
O=C1C[C@H]2CCC[C@H](C1)N2	100002215	JIYPUEZSSJAXBO-RNFRBKRXSA-N	139.198	0.860	0	40	ACAB	endogenous,in-man
O[C@@H]1C[C@H]2CC[C@H]1O2	100012234	DXJWCIYSWHNWHQ-HSUXUTPPSA-N	114.144	0.299	0	40	ACAB	in-vitro
N[C@H]1CCC=CCC[C@@H]1O	104634143	FVPPTIGGPXYPJA-YUMQZZPRSA-N	141.214	0.805	0	40	ACAB	
Cc1ccc2c(n1)NC(=O)[C@@H](N)C2	199902345	AYKCTYHPYKKZHV-ZETCQYMHSA-N	177.207	0.212	0	40	ACAB	
Cc1cc(N(C)C)nc(NCCN)n1	217507674	PDNRCTMXZPJSSC-UHFFFAOYSA-N	195.270	0.222	0	40	ACAB	
C1CNC[C@H]2CC[C@H](C1)O2	218676452	RZVBYFINFVLGEA-JGVFFNPUSA-N	141.214	0.917	0	40	ACAB	
C[C@H]1CC[C@@H](CCN)N1	225751452	HIFRDPONQUIBSC-BQBZGAKWSA-N	128.219	0.476	0	40	ACAB	
CC[C@@H]1CN[C@H](CCN)C1	225751604	XSNSDFMWDHFAQK-JGVFFNPUSA-N	142.246	0.723	0	40	ACAB	
COC(=O)c1ccnc2c1NC(=O)C2	228942762	VSPWNNTXMBMWGJ-UHFFFAOYSA-N	192.174	0.363	0	40	ACAB	
COc1cnc(N2CCC2)nc1	1143400826	MLNARZHZBMSMLV-UHFFFAOYSA-N	165.196	0.695	0	40	ACAB	
Cc1ccc(O[C@@H]2COC[C@H]2O)cn1	1775996276	OBLLIJHTRDNUSE-NXEZZACHSA-N	195.218	0.529	0	40	ACAB	
NC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2	158115	ZTUUVDYQBLRAAC-RRKCRQDMSA-N	137.182	0.684	0	40	ACAB	
OC[C@]12CCC[C@H](OC1)O2	394060	ZZNSHWUXXRWERK-RNFRBKRXSA-N	144.170	0.274	0	40	ACAB	
CC(=O)CC(=O)NC(C)(C)C	563918	CGGJVHBWBNSMLY-UHFFFAOYSA-N	157.213	0.880	0	40	ACAB	
Cc1ccc(C(=N)N)n1C	1437490	ZJGZSOPQLOXMAO-UHFFFAOYSA-N	137.186	0.618	0	40	ACAB	
NC(=O)CSC(F)(F)F	1462586	ILLQQZCNBLZBEC-UHFFFAOYSA-N	159.132	0.725	0	40	ACAB	
CC1OCC(C)(CO)CO1	1871763	FBLMWUZHKAKZGG-UHFFFAOYSA-N	146.186	0.378	0	40	ACAB	
O=C(NCCN1CCCCC1)C1CC1	6158128	GDTZIKVZAKNKAR-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	
CNC(=O)c1csc(N)n1	11920146	YPOSKWMFWUTTAJ-UHFFFAOYSA-N	157.198	0.085	0	40	ACAB	in-vitro
O=C1CCCCS(=O)(=O)C1	16125038	YZZMNMCXPNZNIU-UHFFFAOYSA-N	162.210	0.154	0	40	ACAB	
CCNc1nc(O)n(C)c(=O)c1N=O	18270693	BZGNKFHJFWWTJD-UHFFFAOYSA-N	198.182	0.316	0	40	ACAB	
CCOCCO[C@@H](C)C(=O)O	19437805	QMBSJPZHUJCMJU-LURJTMIESA-N	162.185	0.513	0	40	ACAB	in-vitro
C[C@@H]1CNCC[C@H]1CC(=O)O	21986776	GFBDQTKDCVNTTR-RQJHMYQMSA-N	157.213	0.707	0	40	ACAB	
O=C(O)[C@H]1CC[C@@H](c2cccnc2)N1	22065412	XNFSAICMYCRAOX-DTWKUNHWSA-N	192.218	0.959	0	40	ACAB	in-vitro
CN[C@H]1CCCN(C)C1	32194668	KGECUXOREWNBGK-ZETCQYMHSA-N	128.219	0.300	0	40	ACAB	in-vitro
NC12CCC(C(=O)O)(CC1)C2	39066444	MDYXIODNSNZLHX-UHFFFAOYSA-N	155.197	0.733	0	40	ACAB	in-vitro
CC1=C[C@H]1C(=O)O	39234614	RONDSBCNTXHHBV-SCSAIBSYSA-N	98.101	0.647	0	40	ACAB	
Nc1ccc2c(c1)CC(=O)O2	39310033	XZXLYGAUEAPJET-UHFFFAOYSA-N	149.149	0.730	0	40	ACAB	
CC(C)(C)OC[C@H]1CNCCN1	39952423	LSBXLZCVTCYWRQ-MRVPVSSYSA-N	172.272	0.363	0	40	ACAB	
CNCCNCCN1CCCCC1	49474788	MXJZSEKNMCIACQ-UHFFFAOYSA-N	185.315	0.281	0	40	ACAB	
Cn1c([C@@H]2CCCNC2)n[nH]c1=S	57218743	XCWRIRMCKWOSIV-ZCFIWIBFSA-N	198.295	0.945	0	40	ACAB	in-vitro
Nc1nc(Cl)cc(-n2cccn2)n1	58825088	IOQBTFLEBCELGL-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	in-vitro
N[C@H]1CN(Cc2ccccc2)C[C@H]1O	59689548	ZANDUPWJZBUGCQ-WDEREUQCSA-N	192.262	0.190	0	40	ACAB	
O=C(O)c1cn(-c2ccccn2)cn1	59999801	ZRDNOJXKFRTFKF-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	
Cn1ncc2c1CCCNC2=O	72398441	LHMKPVNPKPVMJV-UHFFFAOYSA-N	165.196	0.096	0	40	ACAB	
CNC1CCC(CO)CC1	75611720	KSQLUMZKNADAFH-UHFFFAOYSA-N	143.230	0.757	0	40	ACAB	in-vitro
CCC[C@@H]1CNC[C@@H]1O	76572510	PYJRWXOAVMGHNR-RQJHMYQMSA-N	129.203	0.367	0	40	ACAB	
CN1C[C@H]2C[C@@H](CN)CC[C@H]2C1	82401693	KMKLGROJUUVCRC-LPEHRKFASA-N	168.284	0.923	0	40	ACAB	
CN1CCN[C@H](c2ccccn2)C1	82870038	PVVUXHZEFGDVHZ-JTQLQIEISA-N	177.251	0.658	0	40	ACAB	
O=C(O)c1ccn(CCF)n1	83823375	CUOWNWHOEBDREB-UHFFFAOYSA-N	158.132	0.551	0	40	ACAB	
CCc1nc(N)c2nn(C)c(C)c2n1	85394504	SHTXNVXBOTULDN-UHFFFAOYSA-N	191.238	0.816	0	40	ACAB	
COC[C@@H](O)C1(CN)CCCC1	85396580	XBEFDZHUSYDLDK-MRVPVSSYSA-N	173.256	0.513	0	40	ACAB	
CC(=O)[C@@H]1C(=O)C[C@@H](C)OC1=O	100002676	SSFLATOFEQQGHR-CLZZGJSISA-N	170.164	0.096	0	40	ACAB	
C=C(O)/C=C\C(=O)O	100216561	JBZOAXSIWKRREW-IHWYPQMZSA-N	114.100	0.699	0	40	ACAB	
O=C1NCC[C@@]12CCCCN2	104453915	KWKQMOUOQABFCZ-QMMMGPOBSA-N	154.213	0.019	0	40	ACAB	
Oc1ccc2c(c1)C[C@H](O)C2	104680474	XNXNPJAZZGQZRD-SECBINFHSA-N	150.177	0.852	0	40	ACAB	
O=C(O)/C=C\C(=O)NCC(F)(F)F	139721059	DXWPODDNSCYSTF-UPHRSURJSA-N	197.112	0.306	0	40	ACAB	
N=C(N)COc1ccc(C=O)cc1	217369129	FHNBRIALJIZLSS-UHFFFAOYSA-N	178.191	0.814	0	40	ACAB	
C[C@H]1C[C@H]2CNCC[C@@H]2O1	218706167	XPIMHZZYRMKPNT-FXQIFTODSA-N	141.214	0.773	0	40	ACAB	
Cn1cc(CN)c(F)n1	218733491	XBCUYSDRYGFQGV-UHFFFAOYSA-N	129.138	0.018	0	40	ACAB	
Cc1nn2c(c1N)OC[C@@H](F)C2	256051520	JLPJDRBKLSDXIF-YFKPBYRVSA-N	171.175	0.504	0	40	ACAB	
Cc1cnn([C@@H]2CC[C@@H]2O)c1	585299016	ZXFGXAJENLKSEZ-SFYZADRCSA-N	152.197	0.887	0	40	ACAB	
Cc1cc(C)c2nc(N)nn2c1	888084673	YTVNLPQDBXPECE-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
O=C(O)[C@H]1NCCCC12CC2	1083802403	UGTFHDGMFBYERY-ZCFIWIBFSA-N	155.197	0.603	0	40	ACAB	
CC[C](C(=O)O)N1CCCC1=O	1560406641	JRTWAZBFWVOYHI-UHFFFAOYSA-N	170.188	0.635	0	40	ACAB	
CC=C1[C@H](C(=O)O)[C@H]1C(=O)O	1730130	VUQSYVVMJRDLOP-WHFBIAKZSA-N	156.137	0.348	0	40	ACAB	
NCC1CCC(N)CC1	2046979	RRCZRUXYTNNVBQ-UHFFFAOYSA-N	128.219	0.463	0	40	ACAB	in-vitro
NC[C@@]12CC[C@@H](CC(=O)C1)O2	3851593	FJYINJAFKNSPJK-JGVFFNPUSA-N	155.197	0.226	0	40	ACAB	
OCCNC[C@H]1C[C@H]2C=C[C@@H]1C2	4454479	VVQJETZGBWTNJT-IVZWLZJFSA-N	167.252	0.781	0	40	ACAB	
COC1=NO[C@H]2C=CO[C@@H]12	6169744	ICJYCDKZSNOCGV-CRCLSJGQSA-N	141.126	0.258	0	40	ACAB	
Cc1cc(NC(=O)[C@@H]2CCCN2)no1	11954507	UIGPRWJWHDGCIB-ZETCQYMHSA-N	195.222	0.674	0	40	ACAB	
CNCC(C)(C)CNC(C)=O	17454029	RMLPAIOESYKCQR-UHFFFAOYSA-N	158.245	0.368	0	40	ACAB	
O=C1CN[C@@H]2CCC[C@H]2O1	18505482	QKOCDEKAQBAHFQ-PHDIDXHHSA-N	141.170	0.054	0	40	ACAB	
CC(C)N1CCC[C@@H](N)C1	20438746	IWMWQJJKTUJTHA-MRVPVSSYSA-N	142.246	0.818	0	40	ACAB	in-vitro
CC(C)[C@H](C(=O)O)N1C(=O)C=CC1=O	22167575	AEDBVOJCMIDZOT-MRVPVSSYSA-N	197.190	0.021	0	40	ACAB	in-vitro
c1ccc2c(c1)NC[C@@H]1CNCCN21	26146800	PVOSECZBLPUJLZ-VIFPVBQESA-N	189.262	0.890	0	40	ACAB	
c1c[nH]c([C@H]2CCCN2)n1	32914830	JUJYNCPRVMVRCV-ZCFIWIBFSA-N	137.186	0.834	0	40	ACAB	in-vitro
CCC[C@@](C)(N)CO	34426988	ATRNFARHWKXXLH-ZCFIWIBFSA-N	117.192	0.496	0	40	ACAB	in-vitro
O=C(O)c1nc2cnccc2[nH]1	35323061	PXQWXHKKUWYNEA-UHFFFAOYSA-N	163.136	0.656	0	40	ACAB	
NCC(=O)c1ccc[nH]1	37624343	LLELYGIIKARBLO-UHFFFAOYSA-N	124.143	0.156	0	40	ACAB	
CCOC(=O)C(F)(F)C(C)(C)O	38950054	BPZFCYVRLOAIGL-UHFFFAOYSA-N	182.166	0.956	0	40	ACAB	in-vitro
NC(=O)c1ccncc1F	39051372	MIQQYZZSIXIFCI-UHFFFAOYSA-N	140.117	0.320	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C2CCC(CC2)[C@H]1N	39219941	KNPLGHZLVZHFSD-GEPGNKONSA-N	183.251	0.923	0	40	ACAB	
COc1ccc(NN)c(C(=O)O)c1	39350869	FBHQARNJUDWWGV-UHFFFAOYSA-N	182.179	0.679	0	40	ACAB	
COC[C@](N)(C(=O)O)c1ccccc1	45506924	HCAGWABLSQFTGA-SNVBAGLBSA-N	195.218	0.572	0	40	ACAB	in-vitro
CCCN1C(=O)CN(C)C1=S	48513449	UVCKVEOVBRMKEO-UHFFFAOYSA-N	172.253	0.455	0	40	ACAB	
Cc1ccc(OC[C@H]2CCCN2)nn1	51866475	VPGMBPZNKOPVDJ-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
CC(C)n1cnnc1CC(=O)O	54498492	ATRRAXPUJOOKMM-UHFFFAOYSA-N	169.184	0.486	0	40	ACAB	
CC(C)c1nc(CCN)n(C)n1	54697830	UBFIVLQMRVLGBN-UHFFFAOYSA-N	168.244	0.440	0	40	ACAB	
Nc1cnccc1N1CC[C@H](O)C1	61709365	XLJVXHSUZCBTCB-ZETCQYMHSA-N	179.223	0.235	0	40	ACAB	
C[C@H](NCCO)c1cnccn1	70024880	JTTBCPYICQFTHC-ZETCQYMHSA-N	167.212	0.120	0	40	ACAB	
Cc1nc(N)cc(N)c1C	71256352	HXEHGQBCSXEUAJ-UHFFFAOYSA-N	137.186	0.863	0	40	ACAB	
COCC(F)F	72265691	CRGZRXUKXVTRNO-UHFFFAOYSA-N	96.076	0.898	0	40	ACAB	
O=C(O)[C@H]1NCC[C@H]1C1CC1	86229393	QQGTVBMZYONHPG-BQBZGAKWSA-N	155.197	0.459	0	40	ACAB	
Nc1cnn(CCCF)c1	88025205	DIJCDICQSAZRDI-UHFFFAOYSA-N	143.165	0.825	0	40	ACAB	
CC(C)[C@H](O)C1(CN)CC1	90225799	IUNFLTXQCGMMKR-ZETCQYMHSA-N	143.230	0.742	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CCNC[C@H]1C	95883726	BSPJTLUXMCHYGU-RNFRBKRXSA-N	157.213	0.405	0	40	ACAB	
COC(=O)c1nn(C(C)C)cc1N	96511799	KSJWXPZJXVVVMO-UHFFFAOYSA-N	183.211	0.833	0	40	ACAB	
CO[C@H](C)CN[C@@H]1CCN(C)C1	96528808	NPXMVHXOTUCGBB-RKDXNWHRSA-N	172.272	0.315	0	40	ACAB	
CN1[C@H]2C=C[C@H]1CC(O)C2	100004076	GXSKBBRWKUAYEJ-BQBZGAKWSA-N	139.198	0.380	0	40	ACAB	
C[C@@]12CC[C@](CN)(CC(=O)C1)O2	100351549	YBJILWGAIJVJPI-RKDXNWHRSA-N	169.224	0.616	0	40	ACAB	
CNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	102285178	OALXKHBKMNLMQQ-XAMCCFCMSA-N	195.218	0.255	0	40	ACAB	
COC(=O)CC(C)(C)CO	169200182	USFSJBKOJRCRLA-UHFFFAOYSA-N	146.186	0.568	0	40	ACAB	
C[C@@H]1CC[C@@H](C(C)(C)O)N1	169451373	HMXPKRUPFUYKLP-RQJHMYQMSA-N	143.230	0.898	0	40	ACAB	
CO[C@H](CCO)C(=O)N1CCCC1	217610201	XAGRWLKAFPFQJU-MRVPVSSYSA-N	187.239	0.006	0	40	ACAB	
C[C@@H]1[C@@H](N)C(=O)N1c1ccc(F)cc1	225776132	LGSDFUIBNLBCJN-HZGVNTEJSA-N	194.209	0.888	0	40	ACAB	
Cn1ccc2cnc(C=O)nc21	238552175	UDUYCARSGBPRCL-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
CCn1nccc1[C@H](O)CCO	252508379	XMIOZCBUYNEPRA-MRVPVSSYSA-N	170.212	0.319	0	40	ACAB	
O=C(O)[C@H]1CCCc2c[nH]nc2C1	575425222	RJAINHZAZYVTMM-LURJTMIESA-N	180.207	0.989	0	40	ACAB	
O=C1CC[C@@H](CN2CCCCC2)CN1	675007768	OMNCSESHYBQZJM-SNVBAGLBSA-N	196.294	0.999	0	40	ACAB	
C[C@@]1(O)CC[C@H]1Nc1ncc(F)cn1	1776009642	UZTSHDJGGDAAKA-VXNVDRBHSA-N	197.213	0.941	0	40	ACAB	
C[C@H]1CS(=O)(=O)C[C@H](C)O1	1682815	BYFBUKDTCFHYTP-WDSKDSINSA-N	164.226	0.208	0	40	ACAB	
O=C1CCN2CCC[C@H]12	3592737	WYOIGGSUICKDNZ-ZCFIWIBFSA-N	125.171	0.424	0	40	ACAB	in-vitro
O=C(O)C[P@](=O)(O)C(=O)O	4091440	MNQQKOLUVPQJGA-UHFFFAOYSA-N	168.041	0.019	0	40	ACAB	
CC(=O)c1cn(C)nc1C(=O)O	4118766	KAIYSIIRVUQKPJ-UHFFFAOYSA-N	168.152	0.321	0	40	ACAB	
CNC(=S)SC(=S)NC	5412954	MJQUUQZMGJEVJG-UHFFFAOYSA-N	180.323	0.728	0	40	ACAB	
O=C1O[C@@H](O)c2cc3c(cc21)OCO3	5810158	OMWWLAWOSZODOO-MRVPVSSYSA-N	194.142	0.577	0	40	ACAB	in-vitro
Cc1cnc(CCN)o1	11587023	JCVLJJWFPXFHOO-UHFFFAOYSA-N	126.159	0.484	0	40	ACAB	
N[C@@H](CC(=O)O)c1ccccn1	19427408	WCLGSNNEAOFFCL-LURJTMIESA-N	166.180	0.556	0	40	ACAB	in-vitro
Nc1cnn(Cc2ccccn2)c1	19810547	SJOQYXKEWRHHOF-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
CC[C@H](C)NCC(=O)N(C)C	20036402	UGAVYSXDHMRKQB-ZETCQYMHSA-N	158.245	0.463	0	40	ACAB	
CC(C)(C)C(=O)NCCN	20224000	JCJIKGDYVOCAMX-UHFFFAOYSA-N	144.218	0.107	0	40	ACAB	in-vitro
Cc1cccc(C[C@H](N)CO)c1	20268019	LRFALADONHGHFP-JTQLQIEISA-N	165.236	0.857	0	40	ACAB	in-vitro
Cn1ccc(-c2cc(N)[nH]n2)n1	20417565	GJVKZMJWCKNAHJ-UHFFFAOYSA-N	163.184	0.392	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CCCN2C1	20443483	PWYVGBXGOHIGEA-RQJHMYQMSA-N	155.197	0.555	0	40	ACAB	
Nc1c[nH]c2nccnc12	26059962	FBTDWOBFILYFLN-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	
Cc1nnc2n1CCCCN2	28601743	DLVKBRSPRACWDI-UHFFFAOYSA-N	152.201	0.792	0	40	ACAB	
NCC1(N)Cc2ccccc2C1	34423380	MRKKQBDPZGKJCC-UHFFFAOYSA-N	162.236	0.441	0	40	ACAB	
COc1ccccc1S(=O)(=O)O	39222373	FQBAMYDJEQUGNV-UHFFFAOYSA-N	188.204	0.942	0	40	ACAB	
Cc1nnc([C@@H]2CCCCN2)n1C	42013828	PVEHGFZDNJTPGV-QMMMGPOBSA-N	180.255	0.938	0	40	ACAB	
CNc1nc2c(c(=O)[nH]1)CCC2	42401066	WLYQWZUEPNVINA-UHFFFAOYSA-N	165.196	0.300	0	40	ACAB	
CCCCOC1CNC1	42769767	XOQLHGDEBDNAFS-UHFFFAOYSA-N	129.203	0.775	0	40	ACAB	in-vitro
OC1CCN(C[C@@H]2CCCCN2)CC1	42783450	HREJSORXIAECIH-JTQLQIEISA-N	198.310	0.585	0	40	ACAB	
CC(C)(C)OC(=O)[C@H]1COCCN1	44560008	QTJBNPAWSNUZIC-SSDOTTSWSA-N	187.239	0.317	0	40	ACAB	
NCc1cn(CC(F)F)nn1	50224533	DUKHXFCEYHORQG-UHFFFAOYSA-N	162.143	0.002	0	40	ACAB	
COc1nc(Cl)c(C=O)n1C	58037653	WSGJAJPTNLFNFB-UHFFFAOYSA-N	174.587	0.895	0	40	ACAB	in-vitro
Cc1cc(N)c2c(c1)NC(=O)CO2	62519916	DNLUOCAEVLLBMR-UHFFFAOYSA-N	178.191	0.908	0	40	ACAB	
O=C1CCCC[C@H](C(=O)O)N1	68575409	PKCIDMQPMJHMGR-RXMQYKEDSA-N	157.169	0.130	0	40	ACAB	in-vitro
CC(=O)N(C[C@@H]1CCNC1)C1CC1	79438199	RUZCWCBAGCCLHT-SECBINFHSA-N	182.267	0.607	0	40	ACAB	
NC(=S)c1ncccc1N	82046692	YWTSYBYHENEZOY-UHFFFAOYSA-N	153.210	0.298	0	40	ACAB	
c1cc([C@H]2CCNC2)no1	82410677	UPYSXYBXOWPKLL-LURJTMIESA-N	138.170	0.752	0	40	ACAB	
CC[C@@H]1NCC[C@@H]1O	82411725	IPDNGVSSCFCHRJ-WDSKDSINSA-N	115.176	0.119	0	40	ACAB	
C[C@H](O)C1COC1	82828797	WAHUSPCROMGYQZ-BYPYZUCNSA-N	102.133	0.014	0	40	ACAB	
CNCc1cncc(OC)c1	95761296	UQUCOEHTKOZANI-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	
Nc1ccc(N2CCOCC2=O)cn1	96028266	HDKGYTYVHYLWTH-UHFFFAOYSA-N	193.206	0.027	0	40	ACAB	
CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100325701	HDNAENGLYCLHFK-JBDRJPRFSA-N	191.230	0.813	0	40	ACAB	
CC[C@@H](NN)c1cccnc1	104561034	BDWFTIXTNYYGDY-MRVPVSSYSA-N	151.213	0.996	0	40	ACAB	
CN1CC(F)(F)CC[C@H]1CN	104681087	QLLNFRBHYFKTNL-LURJTMIESA-N	164.199	0.675	0	40	ACAB	
O[C@@H]1[C@H]2[C@H]3C[C@@H]1[C@H]1C[C@H]3[C@@H](O)[C@@H]21	104952533	SPKXYVYIEGWWOZ-ZILUDIJQSA-N	166.220	0.240	0	40	ACAB	
C[C@H]1CNCCN1C[C@H]1CCCO1	134846378	OLZONJQAOBYZMB-VHSXEESVSA-N	184.283	0.459	0	40	ACAB	
CN(C)C(=O)N1C[C@@H]2CC(=O)C[C@H]2C1	148779297	GTDBSXAQZGPRFO-YUMQZZPRSA-N	196.250	0.579	0	40	ACAB	
CC(C)(C)N1C[C@H]2C[C@@H]1CN2	150200075	FDVWVWGMABVHAS-HTQZYQBOSA-N	154.257	0.831	0	40	ACAB	
CS(=O)(=O)N1[C@H]2C=CC[C@H]1CC2	208027795	LZMCWYGDVBHYQC-YUMQZZPRSA-N	187.264	0.739	0	40	ACAB	
CCS(=O)(=O)C1(CO)CCCC1	217923751	OERJSCWETUAARS-UHFFFAOYSA-N	192.280	0.726	0	40	ACAB	
NC(=S)[C@H]1CCc2n[nH]cc2C1	575423546	GGXFOQDOSPHEOP-YFKPBYRVSA-N	181.264	0.801	0	40	ACAB	
O=C(O)[C@H]1C=CC=C[C@H]1C(=O)O	1718079	OYUWHGGWLCJJNP-OLQVQODUSA-N	168.148	0.514	0	40	ACAB	in-vitro
COC(=O)c1ccc2nnn(O)c2c1	3887634	OJPXUYCYQVRBHG-UHFFFAOYSA-N	193.162	0.455	0	40	ACAB	in-vitro
C[C@@H](O)c1cc(O)n[nH]1	5387056	BFUJGWFOEGPVKS-GSVOUGTGSA-N	128.131	0.169	0	40	ACAB	
CC[C@@H]1COC(N)=N1	13588701	JTEWXLMHFCOPAX-SCSAIBSYSA-N	114.148	0.110	0	40	ACAB	in-vivo
C[C@H](O)[C@H](O)c1ccc(O)cc1	14504437	PIYCCGIPUXJHIW-RCOVLWMOSA-N	168.192	0.806	0	40	ACAB	biogenic,in-vitro
CCCC[S@@](=O)CCO	14988472	BAMLEZOLLYVQCY-VIFPVBQESA-N	150.243	0.528	0	40	ACAB	
O=C1O[C@@H]2CSC[C@@H]2O1	17108772	HCBUMJUGIHKWQZ-ZXZARUISSA-N	146.167	0.637	0	40	ACAB	
NN1CCO[C@H](c2ccccc2)C1	19167137	IKCWRYFGKAKWBM-JTQLQIEISA-N	178.235	0.934	0	40	ACAB	
O=C(O)Cc1n[nH]c2ccc(O)cc12	22016165	LNBXKCKBSAHHAS-UHFFFAOYSA-N	192.174	0.896	0	40	ACAB	in-vitro
O=C(O)[C@H](NCCO)c1ccccc1	31773431	FWICIDMPLGQWOZ-SECBINFHSA-N	195.218	0.394	0	40	ACAB	
CC[C@H](C)N1CC[C@@H](N)C1	31996782	UYZDDPIZRFTWMM-JGVFFNPUSA-N	142.246	0.818	0	40	ACAB	
O=C1Nc2ccccc2CC[C@H]1O	34545809	RSSWVPLBWNPQEQ-SECBINFHSA-N	177.203	0.932	0	40	ACAB	in-vitro
CCN[C@@H](C)C(=O)O	35388769	DATPFTPVGIHCCM-BYPYZUCNSA-N	117.148	0.069	0	40	ACAB	
O=Cc1cc2n(n1)CCCO2	36474304	HRVCHPXADXEUPW-UHFFFAOYSA-N	152.153	0.478	0	40	ACAB	
CC(C)(C)[C@@]1(C)NC(=O)NC1=O	39596444	TUBFMGXJOMJBBS-QMMMGPOBSA-N	170.212	0.631	0	40	ACAB	in-vitro
CN(C)C(=O)N1CCC[C@H]1C(=O)O	40433547	QCCHOIZBNCZGJU-LURJTMIESA-N	186.211	0.217	0	40	ACAB	
CC(C)(C)[C@H](N)CS(C)(=O)=O	40543573	RSTNZIZORIJWMF-ZCFIWIBFSA-N	179.285	0.404	0	40	ACAB	
Cc1cc(N2CCC[C@@H]2CO)ncn1	42434731	MXAUDMYLKZFZHS-SECBINFHSA-N	193.250	0.746	0	40	ACAB	
N[C@H](CO)Cc1c(F)cccc1F	44463914	PUTYJIUDWFEQCD-LURJTMIESA-N	187.189	0.827	0	40	ACAB	
COC(=O)C1(O)Cc2ccccc2C1	50974714	VPSYNMGLTQRKGM-UHFFFAOYSA-N	192.214	0.689	0	40	ACAB	
CN1CCC[C@H](NC2CC2)C1	70584715	CANKZASBOVHULO-VIFPVBQESA-N	154.257	0.833	0	40	ACAB	
O=C1N=N[C@H]2C=NC=C[C@@H]12	71785226	NQYUOIWVPHQJNT-UHNVWZDZSA-N	135.126	0.562	0	40	ACAB	
NCCn1ccc(Br)n1	72339551	XUVWJPUPXBHSEW-UHFFFAOYSA-N	190.044	0.604	0	40	ACAB	
Cc1nc([C@@H](N)C(C)C)cc(=O)[nH]1	74301929	SEPAPLKROVRFBA-VIFPVBQESA-N	181.239	0.734	0	40	ACAB	
NCC(=S)N1CCCC1	75629731	OHSRBMXAFXXLDK-UHFFFAOYSA-N	144.243	0.368	0	40	ACAB	
O=C(O)c1cncc2c1CCNC2	82237728	ILVWQQUNXRVMHL-UHFFFAOYSA-N	178.191	0.426	0	40	ACAB	
CC[C@H]1CN(C)CCN1	82411194	KZKZKKVCUTUIPF-ZETCQYMHSA-N	128.219	0.300	0	40	ACAB	in-vitro
CN1CC[C@@H]2NCC[C@@H]21	82411345	CGRGBDDHYJFITK-BQBZGAKWSA-N	126.203	0.052	0	40	ACAB	
O=C(O)N1NC=CS1	95630481	YIPJMDZMSVOAEN-UHFFFAOYSA-N	132.144	0.604	0	40	ACAB	
OCCC(F)F	95764099	NKLMUTXYDLKTQU-UHFFFAOYSA-N	96.076	0.634	0	40	ACAB	in-vitro
N[C@H]1COCC[C@H]1F	95932413	NMAXCYNKJLHMPY-UHNVWZDZSA-N	119.139	0.072	0	40	ACAB	
OCC1CC2(CC(O)C2)C1	96527930	MAOZWBLXFUEPQW-UHFFFAOYSA-N	142.198	0.530	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@H]2N	101344191	MVDURHAWUZLLLY-CSMHCCOUSA-N	198.266	0.953	0	40	ACAB	
COc1ccc(F)c(N)n1	104393374	JTCXYPFBNJDAKT-UHFFFAOYSA-N	142.133	0.812	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@H](C2CC2)C1	107331759	OAVOOMPWOLUALN-SFYZADRCSA-N	169.224	0.849	0	40	ACAB	
COc1cccc(N(C)N)n1	199546885	DNBJMPRQYMCRGN-UHFFFAOYSA-N	153.185	0.400	0	40	ACAB	
CC(C)[C@H]1CC[C@@]1(N)C(=O)O	205025874	HNRQBBKTHMRMKN-SVRRBLITSA-N	157.213	0.835	0	40	ACAB	
COC(=O)[C@@H]1C[C@]12CCNC2	215527292	CQWLSVPIPLWPHU-XPUUQOCRSA-N	155.197	0.159	0	40	ACAB	
CCN1C(=O)CC[C@H]1CCC(=O)OC	218286520	GWAVQATZQUTTQR-QMMMGPOBSA-N	199.250	0.951	0	40	ACAB	
CC1(C)CNC[C@H](F)[C@H]1O	222022815	JETLXIXZJFCRIB-NTSWFWBYSA-N	147.193	0.315	0	40	ACAB	
CC(C)[C@H]1CN(C)CC[C@H]1N	251351593	BOHPLKIHDKSUEO-RKDXNWHRSA-N	156.273	0.921	0	40	ACAB	
Cc1noc([C@@H]2C[C@H](F)CN2)n1	306953467	MPCPLUYCUPHVMZ-WDSKDSINSA-N	171.175	0.751	0	40	ACAB	
CCOC(=O)[C@@]1(C)CC[C@H](O)CO1	606302408	KSFWZGOQMPAEJR-IONNQARKSA-N	188.223	0.480	0	40	ACAB	
CC(C)[C@@H]1O[C@H](C)[C@@H]1N	952998410	JQTHWNWNIOZBQL-VQVTYTSYSA-N	129.203	0.757	0	40	ACAB	
C[C@@]1(O)CC[C@H]1Nc1ncccn1	1776009484	PIYRLKUNHOKBID-VXNVDRBHSA-N	179.223	0.802	0	40	ACAB	
NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2	1598148	SLOPJPLJISGXPG-XVMARJQXSA-N	139.198	0.908	0	40	ACAB	
O=C1NN=COc2ccccc21	4089244	BKKUMKNIRBIPHM-UHFFFAOYSA-N	162.148	0.752	0	40	ACAB	
CC(C)(C)[C@H]1NC(=O)NC1=O	5481462	URPVILVQHHXONU-BYPYZUCNSA-N	156.185	0.241	0	40	ACAB	in-vitro
C[C@@H]1CN(N=O)C[C@@H](C)N1C	6031219	MPIROZKBCRIFBH-RNFRBKRXSA-N	157.217	0.692	0	40	ACAB	
COC(=O)NCC[C@H]1CCCCN1	19816384	CWJYPPMHLRZGPA-MRVPVSSYSA-N	186.255	0.875	0	40	ACAB	
COCC[C@H](C)N	20429247	GASMMXGMCKCSJL-YFKPBYRVSA-N	103.165	0.370	0	40	ACAB	in-vitro
CCO[C@H]1CCC[C@@H]1N	23071760	ZCWPDNKNXPVPDM-BQBZGAKWSA-N	129.203	0.903	0	40	ACAB	
CN1[C@H]2CC[C@@H]1CNC2	23342408	OFNWMZRPXFBZPX-KNVOCYPGSA-N	126.203	0.052	0	40	ACAB	
Cc1noc2c1CCNC2	26059233	CMQCALVYGRNZAE-UHFFFAOYSA-N	138.170	0.629	0	40	ACAB	
CC1(C)CC(C(N)=O)C1	32156405	KLXFVGBJERPUNU-UHFFFAOYSA-N	127.187	0.908	0	40	ACAB	
Cc1noc([C@H](C)O)n1	39068357	IZIZOMNWXFKESX-VKHMYHEASA-N	128.131	0.431	0	40	ACAB	in-vitro
CCOCCN1CCNC[C@H]1CC	68587355	BJVVBTNILPCHMW-SNVBAGLBSA-N	186.299	0.707	0	40	ACAB	in-vitro
c1cc([C@H]2COCCN2)ccn1	71495751	JXKIACFCCSSPTM-SECBINFHSA-N	164.208	0.743	0	40	ACAB	
Cc1[nH]c(=O)ccc1CO	72224795	MPQFPWUYZIPZLR-UHFFFAOYSA-N	139.154	0.176	0	40	ACAB	
CC(=O)N1CCC2(CCNCC2)C1	72233256	BBIOBMZWYRYMPK-UHFFFAOYSA-N	182.267	0.608	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](N(C)C)CCN1	73657584	QIUDCUSVPLSQSU-YUMQZZPRSA-N	142.246	0.689	0	40	ACAB	
C=CC(=O)NCCc1cscn1	82626469	KBYADCSKCWBFFL-UHFFFAOYSA-N	182.248	0.988	0	40	ACAB	
COC(=O)[C@H]1OC12CCC2	88120825	QVYKKIYJJABDNW-RXMQYKEDSA-N	142.154	0.481	0	40	ACAB	
OCc1cccc2c1CNC2	91351906	CMBJRRZLAYYBOP-UHFFFAOYSA-N	149.193	0.782	0	40	ACAB	
O=C1CCC[C@H]1[C@H]1COCCN1	95347991	BUJQGAAPMDUOQV-JGVFFNPUSA-N	169.224	0.344	0	40	ACAB	in-vitro
CCOCC(=O)NCCc1ccoc1	96096820	HFSVAOBMUXXUKV-UHFFFAOYSA-N	197.234	0.975	0	40	ACAB	
NC[C@H]1C[C@H]2CCCCN2C1	101419550	XIGLLLYLIZSLNU-RKDXNWHRSA-N	154.257	0.820	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@H]2CC[C@H]1[C@H](O)C2	195499336	VWUFGLKXNWAAIU-VWDOSNQTSA-N	156.181	0.478	0	40	ACAB	
[O-][n+]1cccc2c1C[C@H]1CCO[C@H]1O2	242581681	OBKIUZJHQMACRQ-XCBNKYQSSA-N	193.202	0.618	0	40	ACAB	
O=C1N[C@H](CO)C[C@@H]1CC(F)(F)F	584629437	HECLJBMIJAZWKV-UHNVWZDZSA-N	197.156	0.436	0	40	ACAB	
O=C(O)[C@H]1CCN(C(F)(F)F)C1=O	953109281	WMAYEXBSPONEJT-VKHMYHEASA-N	197.112	0.439	0	40	ACAB	
[O-][n+]1cc[n+]([O-])c2ccccc21	1583755	CKIHZSGJPSDCNC-UHFFFAOYSA-N	162.148	0.107	0	40	ACAB	endogenous,in-man
N[C@@H](C/C=C/Cl)C(=O)O	1584104	QAHGWXYRQRKWSN-REJIZHKJSA-N	149.577	0.541	0	40	ACAB	
CN1C(=O)[C@@H]2CSCN2C1=S	1588643	NHXOSEFPMNWWGP-BYPYZUCNSA-N	188.277	0.118	0	40	ACAB	
CC[C@@H](O)[C@@H](C)CO	1591811	SPXWGAHNKXLXAP-NTSWFWBYSA-N	118.176	0.386	0	40	ACAB	in-vitro
CCC(CC)C(=O)NC(=O)NC	1672651	LGOKXOIHYFBHRU-UHFFFAOYSA-N	172.228	0.878	0	40	ACAB	
CC(C)C=C(C(=O)O)C(=O)O	1716648	KWCYLWDZYDKTCX-UHFFFAOYSA-N	158.153	0.738	0	40	ACAB	
COc1cc(N2CCOCC2)ncn1	2483186	ZWQPDNRTDRQMRJ-UHFFFAOYSA-N	195.222	0.322	0	40	ACAB	
O=c1nc[nH]c2c(O)cccc12	2547012	MQDRJIKLAZSSLF-UHFFFAOYSA-N	162.148	0.629	0	40	ACAB	
c1coc([C@@H]2CNCCO2)c1	11802991	UGXGFMVISDIEQB-QMMMGPOBSA-N	153.181	0.941	0	40	ACAB	in-vitro
CN(CC(N)=O)Cc1ccccc1F	12923537	LZHBCUMHCCPBDC-UHFFFAOYSA-N	196.225	0.743	0	40	ACAB	
C[C@H](O)OC(F)(F)F	16159295	SAJLUSFPPABEGS-UWTATZPHSA-N	130.065	0.861	0	40	ACAB	
C[C@H](NCCN1CC1)C1CC1	22872556	UCNINFDEUGLNPJ-QMMMGPOBSA-N	154.257	0.690	0	40	ACAB	
Cc1cc(=O)n(-c2ccncc2)[nH]1	35779374	ILEGKXVFMGJFCQ-UHFFFAOYSA-N	175.191	0.869	0	40	ACAB	
C[C@H]1CN2CCO[C@]2(C)O1	35799624	AFRVEOQRRBJDRI-NKWVEPMBSA-N	143.186	0.411	0	40	ACAB	in-vitro
Cc1nn(-c2ccccc2)c(=O)[nH]1	36404395	QPBMZCGEAIGPEY-UHFFFAOYSA-N	175.191	0.869	0	40	ACAB	
O=Cc1c(O)ccc2c1OCCO2	36448248	UKSCFPMGORNPMF-UHFFFAOYSA-N	180.159	0.976	0	40	ACAB	
CCNc1nnns1	39233360	NCSZINOIYHPVFP-UHFFFAOYSA-N	130.176	0.365	0	40	ACAB	
NCc1cnn(CC(F)(F)F)c1	40544236	UVALCAJYDHOUCE-UHFFFAOYSA-N	179.145	0.904	0	40	ACAB	in-vitro
N[C@@H]1CC[C@@](O)(C(F)(F)F)C1	57218927	AYCCOAABGNCNAQ-UHNVWZDZSA-N	169.146	0.791	0	40	ACAB	in-vitro
CC(C)[C@H](N)[C@@]1(O)CCOC1	74341996	TVHKYDKRDQAZAT-JGVFFNPUSA-N	159.229	0.121	0	40	ACAB	
CNC(=O)[C@H]1CCCCCN1	80992981	PASILFYXESXLRH-SSDOTTSWSA-N	156.229	0.265	0	40	ACAB	
O=C(O)[C@H]1CCC2(C1)OCCO2	82867623	SJPCUMPAAUQLJX-LURJTMIESA-N	172.180	0.614	0	40	ACAB	
Nc1nc(S)nc(O)c1N=O	95918565	UOWCFGBLAMCSFY-UHFFFAOYSA-N	172.169	0.451	0	40	ACAB	in-vitro
CCc1nc([C@@H]2COCCN2)no1	159501886	CQXLOOPRZVDPQM-LURJTMIESA-N	183.211	0.293	0	40	ACAB	
NC(=O)c1cncc2cccnc12	204748394	MHZJKLYDVGFDCM-UHFFFAOYSA-N	173.175	0.729	0	40	ACAB	
FC1(F)CNCCO1	238666689	ZERXODVGLXYBTH-UHFFFAOYSA-N	123.102	0.199	0	40	ACAB	
CCOCc1nnn2c1CNCCC2	306139861	UCTLDXPWIVNEGO-UHFFFAOYSA-N	196.254	0.308	0	40	ACAB	
Cc1nnc(CN(C)C)o1	307048907	CDUBHAJQNGSCGR-UHFFFAOYSA-N	141.174	0.440	0	40	ACAB	
Cc1ccnc(O[C@H]2CCNC2=O)n1	585651739	PSCRWRHWOPRJAP-ZETCQYMHSA-N	193.206	0.052	0	40	ACAB	
C1CO[C@@H](CNC[C@H]2CCCO2)C1	1555521	WLEPBZLOVVHVIK-NXEZZACHSA-N	185.267	0.934	0	40	ACAB	
CC(=O)NCCSC(C)=O	2039593	UZLRPNHVKXCOHS-UHFFFAOYSA-N	161.226	0.402	0	40	ACAB	
CCNC(=O)c1c(N)cnn1CC	2537323	OXTSWTYFSHETKF-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
COCCCn1c(=O)[nH][nH]c1=S	4204537	UFDPANLOTXANNR-UHFFFAOYSA-N	189.240	0.270	0	40	ACAB	in-vitro
CC(C)NC(=O)[C@@H]1CCCO1	5384423	APWSZPFCMZELMY-ZETCQYMHSA-N	157.213	0.690	0	40	ACAB	
CO[C@@H]1C(=O)C[C@H](OC)O[C@@H]1C	5431154	KOQNSXZGLJKKNF-NJUXHZRNSA-N	174.196	0.352	0	40	ACAB	
CCC[C@H](C)NS(C)(=O)=O	5794044	XZWXEYMNTULFCT-LURJTMIESA-N	165.258	0.724	0	40	ACAB	
CSC1=NN=C(SC)NN1	6425163	LNYJEPPVBXMFNT-UHFFFAOYSA-N	176.270	0.447	0	40	ACAB	
NC[C@H](CO)Cc1ccccn1	11633062	SSSSWZSGKWVJQW-MRVPVSSYSA-N	166.224	0.191	0	40	ACAB	in-vitro
C[C@@H](N)Cn1nnc2ccccc21	11849642	HFIFZHVKGMAMGR-SSDOTTSWSA-N	176.223	0.779	0	40	ACAB	
C[C@@H](CN)c1cnc[nH]1	13524461	UTXDPIGHIUIJIS-YFKPBYRVSA-N	125.175	0.472	0	40	ACAB	in-vitro
CCOC[C@@H](N)CC	19735453	SXFVCTKXNFZMGD-LURJTMIESA-N	117.192	0.760	0	40	ACAB	in-vitro
C[C@H](N)[C@H](O)C(F)(F)F	20281109	PJGFUIQQJUBRHI-HRFVKAFMSA-N	143.108	0.257	0	40	ACAB	in-vitro
CNC(=O)C[C@@H]1CCCCN1	20597475	RASOGABVBOVGOP-ZETCQYMHSA-N	156.229	0.265	0	40	ACAB	
C[C@H]1CC[C@H](CC(=O)O)N1	21986763	KIZLMSXUEMECGH-NTSWFWBYSA-N	143.186	0.602	0	40	ACAB	
NC[C@H](N)c1ccccc1	22113530	CRVBQABBEKLFIN-QMMMGPOBSA-N	136.198	0.645	0	40	ACAB	in-vitro
Cn1ccc(C2OCCO2)cc1=O	22199983	UTGGMJIRVMVWTJ-UHFFFAOYSA-N	181.191	0.431	0	40	ACAB	
CC1(C)C[C@]2(CCO1)CNCCN2	22455938	SRORHJOLXOKEPW-SNVBAGLBSA-N	184.283	0.507	0	40	ACAB	biogenic
O=C1C[C@H](c2ccccc2)NCCN1	32935039	UATUVKKDKVFGGB-SNVBAGLBSA-N	190.246	0.837	0	40	ACAB	in-vitro
CCCCC(=O)N[C@H]1CCOC1=O	34604405	BFIMURGDHGARTN-ZETCQYMHSA-N	185.223	0.608	0	40	ACAB	
CCN[C@@H](C)CC(=O)O	35747440	NKDCZZABOMHICR-YFKPBYRVSA-N	131.175	0.459	0	40	ACAB	in-vitro
N[C@@H](CO)Cc1nccs1	44464320	SVEUUZCWYGJFOV-RXMQYKEDSA-N	158.226	0.005	0	40	ACAB	
COc1ccc2c(c1)C[C@H](N)C(=O)N2	57937239	CPAXBQBEULJQDY-QMMMGPOBSA-N	192.218	0.517	0	40	ACAB	
C[C@@]1(O)CCCC[C@@H]1N	60166799	GOMUTBIHKDUNDP-NKWVEPMBSA-N	129.203	0.639	0	40	ACAB	
N[C@H]1CC[C@]1(O)C(F)(F)F	68576941	LDHGETDLVALRDH-IUYQGCFVSA-N	155.119	0.401	0	40	ACAB	
COC[C@@H](C)NC(=O)c1cnn(C)c1	69842724	RBHYJMVXTWRIIT-SSDOTTSWSA-N	197.238	0.185	0	40	ACAB	
CN1CCN[C@H]2CCC[C@@H]21	78685867	JRAKMXXJYQPVKX-YUMQZZPRSA-N	140.230	0.443	0	40	ACAB	
C1CNc2nnc(C3CC3)n2C1	79387609	DWRUILUSIJCSFK-UHFFFAOYSA-N	164.212	0.971	0	40	ACAB	
O=C1CCCC[C@H]1[C@H]1COCCN1	82162916	NCQBNMVGQRGUHD-DTWKUNHWSA-N	183.251	0.734	0	40	ACAB	in-vitro
Cc1cnc2n1C[C@H](C(=O)O)CC2	82396671	NYVOMKQXQGBNRL-SSDOTTSWSA-N	180.207	0.839	0	40	ACAB	
C[C@]1(C(F)(F)F)CNC[C@@H]1C(=O)O	83294600	AKAMISPZMDFNEG-XINAWCOVSA-N	197.156	0.859	0	40	ACAB	
CCN1C(=O)C[C@@H](C(=O)O)[C@@H]1C	84332022	IZRLCDDAOYEKPN-NTSWFWBYSA-N	171.196	0.328	0	40	ACAB	
CNCc1ccc(=O)n(CCOC)c1	85347530	NQWPXBGVOGTNRW-UHFFFAOYSA-N	196.250	0.214	0	40	ACAB	
CCn1cc([C@H]2CNCCO2)cn1	97139119	NNXXVEMRVABLIR-SECBINFHSA-N	181.239	0.564	0	40	ACAB	in-vitro
O=C(O)[C@@]12CNCC[C@H]1C2	100495869	PLUWVUSFPGLDMG-FSPLSTOPSA-N	141.170	0.071	0	40	ACAB	
N[C@@H]1CN2CCC[C@H]1C2	101724931	GCLSIYRDLHMSEF-NKWVEPMBSA-N	126.203	0.039	0	40	ACAB	
N[C@@H]1CCCC2=C1CCC(=O)N2	217726886	VPMQGLRJDGGRML-SSDOTTSWSA-N	166.224	0.662	0	40	ACAB	
C[C@@]12CCC(=O)[C@@H](C1)C(=O)N2	225796351	OHLJRKVSDZPKAZ-SVGQVSJJSA-N	153.181	0.244	0	40	ACAB	
CC[C@@H](C(=O)O)n1cc(CF)nn1	225808673	OYFUYUWMVWWXGS-LURJTMIESA-N	187.174	0.783	0	40	ACAB	
CCn1nnc2c1[C@H](COC)CNC2	306138446	RXQZWNFGMWBDNX-ZETCQYMHSA-N	196.254	0.131	0	40	ACAB	
FC1(F)COCCC12CNC2	575440855	OUXPWLQDQIUZSM-UHFFFAOYSA-N	163.167	0.632	0	40	ACAB	
O=[N+]1CCc2c(ccc3nonc23)N1	585656204	OFFUICLGJGWWKA-UHFFFAOYSA-N	191.170	0.885	0	40	ACAB	
CC(C)C(C(N)=O)(C(=O)O)C(C)C	397137	BQOUKOFSUDJODA-UHFFFAOYSA-N	187.239	0.855	0	40	ACAB	
Nc1ncnc2cc(C(=O)O)ccc12	1293137	LLWPSTZOWBGKFK-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	in-vitro
CN(C)C(=O)Oc1cccn(C)c1=O	1566102	ZRSTVJWFSYOGSF-UHFFFAOYSA-N	196.206	0.446	0	40	ACAB	
Nn1cnnc1-c1ccccc1	4218228	DVJJKDFCKNSIDG-UHFFFAOYSA-N	160.180	0.659	0	40	ACAB	
Cn1ccc(CNC2CC2)n1	12397070	KVTPULQCKIVOFA-UHFFFAOYSA-N	151.213	0.672	0	40	ACAB	
CN(C)CCNC(=S)NC1CC1	13765498	KBPSKOPPZLNPGB-UHFFFAOYSA-N	187.312	0.175	0	40	ACAB	
CN(C)[C@@]1(CN)CCSC1	19436341	QSPJOBDYLWKZPW-SSDOTTSWSA-N	160.286	0.382	0	40	ACAB	in-vitro
C[C@H]1CNC[C@H](C)N1CCN(C)C	19801235	HPISDENDJFRNNH-UWVGGRQHSA-N	185.315	0.230	0	40	ACAB	
CNC(=O)C1=CC(C)(C)NC1(C)C	20494161	KFINLKGFGRJYMY-UHFFFAOYSA-N	182.267	0.819	0	40	ACAB	
CC(=O)Nc1ccccc1OCCN	22177704	ZNVACMDNFJHZJS-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	
NC[C@H]1OC(=O)c2ccccc21	26461659	VDJZJIYNDFKSAS-MRVPVSSYSA-N	163.176	0.857	0	40	ACAB	in-vitro
O=C(O)c1[nH]nc2c1CSC2	28948766	UPGCPKMSUIFDIM-UHFFFAOYSA-N	170.193	0.855	0	40	ACAB	
Cc1cc(C(N)=O)ccn1	32174024	BRSYTDWQLDZUPF-UHFFFAOYSA-N	136.154	0.489	0	40	ACAB	in-vitro
C[C@@](O)(CN)C1CC1	35278887	PSDJRLLXPKWQLH-ZCFIWIBFSA-N	115.176	0.106	0	40	ACAB	in-vitro
C[C@@H]1CN2CC(=O)[C@H]1C2	39094782	MNOYWKBSLKWAMT-RITPCOANSA-N	125.171	0.137	0	40	ACAB	
Cc1ncc(S(C)(=O)=O)[nH]1	39168198	FOLDOTRVHQHDLL-UHFFFAOYSA-N	160.198	0.122	0	40	ACAB	
COc1cc2c(cc1OC)C(=O)NC2	39286334	XEPUCMWDFXRDHK-UHFFFAOYSA-N	193.202	0.947	0	40	ACAB	in-vitro
CN(C)[C@@H]1CCC[C@@H]1N	40162785	VCJNAZAMCYBDCP-NKWVEPMBSA-N	128.219	0.428	0	40	ACAB	
O=C1CCC(C(F)(F)F)=NN1	40546667	IJGACGPBDXVCGJ-UHFFFAOYSA-N	166.102	0.815	0	40	ACAB	in-vitro
Cn1nc(C(F)(F)F)c(C=O)c1O	44831829	ZFSFTPGKYALXTJ-UHFFFAOYSA-N	194.112	0.957	0	40	ACAB	in-vitro
c1cc(CO[C@@H]2CCNC2)ccn1	51782358	HYLCAZBXNHYCSI-SNVBAGLBSA-N	178.235	0.960	0	40	ACAB	
CN(N=O)C1CC1	59339886	MOTOCPZCBQSREP-UHFFFAOYSA-N	100.121	0.762	0	40	ACAB	
C[C@@H]1N[C@H](C(=O)O)[C@H](C)[C@@H]1[C@@H](C)O	72210480	OUGUROIBXKNTGI-OMKQZNDVSA-N	187.239	0.064	0	40	ACAB	
Cc1cc(NC(=O)CCN)on1	72220449	OAYBSGHHXQKQKR-UHFFFAOYSA-N	169.184	0.270	0	40	ACAB	
Nc1cnn(-c2ccc(F)cc2)n1	74306644	OBYIMLBIYCXHJL-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
NC1=CC=CCO1	78587988	MCZFKEOPGMTKSA-UHFFFAOYSA-N	97.117	0.373	0	40	ACAB	
C[C@H]1SC(=O)NC1=O	82046629	PTXFGUVCXVEZET-UWTATZPHSA-N	131.156	0.358	0	40	ACAB	
C[C@H](N)[C@H]1CCCOC1	82411115	VDAAJZJRNPGVNB-BQBZGAKWSA-N	129.203	0.760	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](N)[C@H]1CCCOC1	82581618	VARAPWDGWYVCRM-YUMQZZPRSA-N	187.239	0.303	0	40	ACAB	in-vitro
O=C(O)Cc1ccc(Cl)nn1	82867946	AQORLGOSYXGDKH-UHFFFAOYSA-N	172.571	0.757	0	40	ACAB	
CCCCOC(=O)[C@@]1(N)CCOC1	82963110	WLXZWNOGIHHQBQ-SECBINFHSA-N	187.239	0.448	0	40	ACAB	in-vitro
O=C(c1ccncc1F)N1CC(O)C1	83094232	SWTAKHLFOONFTN-UHFFFAOYSA-N	196.181	0.037	0	40	ACAB	
C[C@@H](O)c1cnn(C)c1N	83747196	XSNAGDHOYBICRO-SCSAIBSYSA-N	141.174	0.056	0	40	ACAB	
O[C@@H]1COC[C@H]1c1ccccn1	85398628	LHBWBYFEMCDXMW-IONNQARKSA-N	165.192	0.556	0	40	ACAB	
Cn1c(N)nc(Cl)cc1=O	95347912	QMMJHXCWJBYQNP-UHFFFAOYSA-N	159.576	0.016	0	40	ACAB	in-vitro
COC(=O)c1cc(C)nc(N)c1	95830678	XXFVJWCKNWSTCY-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
NCC[C@H](CN)C(F)(F)F	96509630	SYZMUZQFMPWRQF-SCSAIBSYSA-N	156.151	0.472	0	40	ACAB	
COC(=O)[C@H]1N=CC=CC1=N	106110782	UKYIJEKYLWQGBN-LURJTMIESA-N	152.153	0.188	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@@H]1CC[C@@H]2O	225797322	LBGXVTSSIXTWTH-VGMNWLOBSA-N	169.224	0.378	0	40	ACAB	
CC[C@@]1(C)C[C@]12NC(=O)NC2=O	256051589	JTULRJNSOWQMND-JGVFFNPUSA-N	168.196	0.385	0	40	ACAB	
CCn1nc(N)cc1C(=O)NC1CC1	258111068	LPYCZUZHUMGBHG-UHFFFAOYSA-N	194.238	0.377	0	40	ACAB	
Cc1n[nH]c(=O)nc1N1CCCCC1	138511	YIPXFESQJKAMNN-UHFFFAOYSA-N	194.238	0.464	0	40	ACAB	
CC1(C)CC(=O)[C@@H]2O[C@@H]21	1590701	DSMNTAYOVMLXSY-WDSKDSINSA-N	126.155	0.753	0	40	ACAB	
Cc1cnn(CO)c1	4290890	YSSHPSMVUVILLD-UHFFFAOYSA-N	112.132	0.141	0	40	ACAB	
C[C@@H]1OC(=O)C[C@H]1C	4758562	PXIPZIPSDBXFQR-UHNVWZDZSA-N	114.144	0.958	0	40	ACAB	
CCCc1nc2ncnn2c(O)c1N	9879980	UOEWDTZFHXWDAU-UHFFFAOYSA-N	193.210	0.365	0	40	ACAB	
O=C([C@@H]1CCCO1)N1CCC1	12847994	NMMYZKUGYJMISB-ZETCQYMHSA-N	155.197	0.398	0	40	ACAB	
Cn1cccc1[C@H](O)CN	21949090	YPEDCPNXDIGKFP-SSDOTTSWSA-N	140.186	0.017	0	40	ACAB	in-vitro
C[C@@H](Cc1ccncn1)C(=O)O	26895920	JHWIEAWILPSRMU-LURJTMIESA-N	166.180	0.740	0	40	ACAB	in-vitro
COC(=O)c1c[nH]c(C=O)c1	26898241	YXBYTBKDUXJEPP-UHFFFAOYSA-N	153.137	0.614	0	40	ACAB	
C[C@@H]1CCCC[C@@H]1N(C)CC(N)=O	32777658	XSFNDOMZJAFXNW-BDAKNGLRSA-N	184.283	0.982	0	40	ACAB	
CCOCCSc1n[nH]c(N)n1	33966216	MZDZXTXQIXLRAN-UHFFFAOYSA-N	188.256	0.516	0	40	ACAB	
O=c1[nH]c2c(c(=O)[nH]1)SCCC2	34060961	MAFSFIYFBLFHAZ-UHFFFAOYSA-N	184.220	0.102	0	40	ACAB	
CC(C)NC[C@@H]1CCN(C)C1	37484720	KESXBNPKVZCWSP-VIFPVBQESA-N	156.273	0.936	0	40	ACAB	
O=S1(=O)[C@H]2C=CC=C[C@@H]1C=C2	45027850	OVZVXDPTHHIKNE-OCAPTIKFSA-N	168.217	0.834	0	40	ACAB	
CC1(C)CNCC[S@@]1=O	59197278	BUXUIHPTHLOVAH-SECBINFHSA-N	147.243	0.117	0	40	ACAB	in-vitro
O=[N+]([O-])c1cc(Cl)[nH]n1	59946456	IAPLHVWLDQZZOU-UHFFFAOYSA-N	147.521	0.971	0	40	ACAB	
OC1(CN2CCNCC2)CCCCC1	67349641	MMPLEHAWGGNIRY-UHFFFAOYSA-N	198.310	0.587	0	40	ACAB	
CCCn1sc(N)nc1=O	72226360	RTMAQNSITCPYIJ-UHFFFAOYSA-N	159.214	0.297	0	40	ACAB	
N[C@@]1(C(=O)O)[C@@H]2[C@H]1CCC2(F)F	75772449	LLKQOWKAHGZCIO-XAQAVTJOSA-N	177.150	0.444	0	40	ACAB	
CN1CCC(OCCO)CC1	79390597	MBUGVOPCRLBUQR-UHFFFAOYSA-N	159.229	0.090	0	40	ACAB	in-vitro
C[C@H](N)C(=O)C1CC1	82411795	ULIMPCRNBRPQQS-BYPYZUCNSA-N	113.160	0.313	0	40	ACAB	
CC(=O)[C@H]1CCN(C)C1	82836183	ZEHJXVVABQHKFW-ZETCQYMHSA-N	127.187	0.527	0	40	ACAB	
Cn1ccnc1[C@H](N)[C@H]1CCCOC1	83721229	YJGBLCPKNZBEPP-DTWKUNHWSA-N	195.266	0.847	0	40	ACAB	
Cc1cn(C)nc1CO	95760925	OTUVGILLGRMINB-UHFFFAOYSA-N	126.159	0.221	0	40	ACAB	
COc1c(C)c(CN)nn1C	96509317	GULNXJLDHOFZIY-UHFFFAOYSA-N	155.201	0.196	0	40	ACAB	
NCCc1cc(Br)no1	107250678	QEIHHMYEMPGRHM-UHFFFAOYSA-N	191.028	0.938	0	40	ACAB	
Cn1cc(C(F)(F)F)cc(N)c1=O	108240952	VPIDLHRYZJRJQK-UHFFFAOYSA-N	192.140	0.986	0	40	ACAB	
COc1nnc(Cl)cc1C=O	141554577	DHNDFZZOJUZHBQ-UHFFFAOYSA-N	172.571	0.951	0	40	ACAB	
COC(=O)c1cc(N)ncc1F	168536525	GXSMXRUOAVEHMS-UHFFFAOYSA-N	170.143	0.590	0	40	ACAB	
Cc1nc([C@H]2CNC(=O)C2)ccc1N	199781183	TZTWYTNHXCOTOM-SSDOTTSWSA-N	191.234	0.576	0	40	ACAB	
CC(C)Oc1n[nH]cc1C(=O)O	225809801	IQMQHXPBNIPKTD-UHFFFAOYSA-N	170.168	0.895	0	40	ACAB	
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@@H]2[C@@H]2C[C@H]12	226629352	RUQZYIRKVNGHEL-CMLZIERQSA-N	189.214	0.327	0	40	ACAB	
Cc1cncc(N[C@@H]2COC[C@@H]2F)n1	585297918	MEFRQPXAVHOBFX-JGVFFNPUSA-N	197.213	0.934	0	40	ACAB	
CC[C@H](C)[C@@](F)(C(N)=O)C(=O)O	1561759	AVDTUHXDIGHCSP-MHTLYPKNSA-N	177.175	0.311	0	40	ACAB	
CC(C)n1c(=O)[nH]c(=O)n1C(C)C	1661065	FUPIHZLHPHQVJZ-UHFFFAOYSA-N	185.227	0.500	0	40	ACAB	
O=C(O)C1SCCS1	1684251	DSOVOUOPKYLGID-UHFFFAOYSA-N	150.224	0.877	0	40	ACAB	in-vitro
CCC[C@@H](C)COC(=O)CO	1719265	HUQFJWPFFAJMEH-SSDOTTSWSA-N	160.213	0.958	0	40	ACAB	
C[C@]1(O)CCC[C@@H]1O	1758770	CVZBNRSGTBIHPO-WDSKDSINSA-N	116.160	0.282	0	40	ACAB	
CC(C)[C@@H](O)[C@H](C)N	1759073	QLKNFSOWJQLKLV-NTSWFWBYSA-N	117.192	0.351	0	40	ACAB	
CCOC(=O)[C@@H]1CCCN(C=O)C1	4265687	QEXNJNFVDLMARJ-MRVPVSSYSA-N	185.223	0.418	0	40	ACAB	
Cc1cccn1CCO	5885732	FBKRNPLLIWQEPY-UHFFFAOYSA-N	125.171	0.789	0	40	ACAB	
Oc1noc2c1CCNCC2	13859296	KHTRGFVHYPWHIZ-UHFFFAOYSA-N	154.169	0.068	0	40	ACAB	
C[C@@H](COc1ccccc1)NN	19169047	QNEXFJFTGQBXBJ-QMMMGPOBSA-N	166.224	0.917	0	40	ACAB	in-man
C[C@@H]1C[C@@H]2CNC[C@@H]2N1C	19371976	MIIAFOPRAQVZDS-PRJMDXOYSA-N	140.230	0.298	0	40	ACAB	
Cc1cnc(NC(=O)CN)s1	19505668	KBYJMROVZJJYSI-UHFFFAOYSA-N	171.225	0.349	0	40	ACAB	
CCNC(=O)CCNCc1ccco1	19736987	JMCKRROADKLEHD-UHFFFAOYSA-N	196.250	0.895	0	40	ACAB	
CCOC(=O)[C@@H](O)C1CC1	21408140	KTPCONMBPLSHRU-LURJTMIESA-N	144.170	0.320	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](C)CCN	26155231	OLTBRQIRRDQOTO-WDSKDSINSA-N	116.208	0.319	0	40	ACAB	
COCCNC1CCOCC1	36303732	WUJJFAJEWFANNV-UHFFFAOYSA-N	159.229	0.401	0	40	ACAB	
CNS(=O)(=O)C1CCCCC1	38137327	IDKUGXSDROKLKF-UHFFFAOYSA-N	177.269	0.868	0	40	ACAB	
COc1ncnc2cc[nH]c12	38915949	LUSAOPJMFGKLTG-UHFFFAOYSA-N	149.153	0.967	0	40	ACAB	in-vitro
NC1CCC(S(=O)(=O)O)CC1	39316475	RFUPCOHASVQTME-UHFFFAOYSA-N	179.241	0.144	0	40	ACAB	in-vitro
CN1CCC[C@H]1CCC(=O)O	43875634	DYVLIAKTPXNRIO-ZETCQYMHSA-N	157.213	0.945	0	40	ACAB	
CNC(=O)CN(C)[C@@H](C)C1CC1	65575319	FNEMRLPVHLIRMU-ZETCQYMHSA-N	170.256	0.463	0	40	ACAB	
COC(=O)c1c[nH]c(=O)c(C)c1	72222708	SANWLADGJPSXJN-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
CCC(=O)N1CCC=C(C(=O)O)C1	72226959	VIOKGVZHIVSNKQ-UHFFFAOYSA-N	183.207	0.640	0	40	ACAB	
O=C1NC[C@@H](c2ccccn2)N1	77261416	VZRYDWZSEUDDGR-ZETCQYMHSA-N	163.180	0.436	0	40	ACAB	
CC(C)N(CCN)C[C@@H]1CCCN1C	79406254	SFPUUXMJDHPVSB-NSHDSACASA-N	199.342	0.750	0	40	ACAB	
Nc1ncc2sccn12	82522309	TYKZEKKKLRWYAO-UHFFFAOYSA-N	139.183	0.978	0	40	ACAB	
Cc1nc(CN2CCNCC2)co1	82635185	YTXYVZNJYMENDB-UHFFFAOYSA-N	181.239	0.388	0	40	ACAB	
NCc1ccc(-n2ccnn2)cc1	82655561	VUNXEIFTRGQGPP-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	
OC1(Cc2ccccc2)CNC1	83824319	ZRLRAMNAASQTMT-UHFFFAOYSA-N	163.220	0.563	0	40	ACAB	
CCOC(=O)c1nncs1	95929936	LFGGFUHHUHIYPR-UHFFFAOYSA-N	158.182	0.715	0	40	ACAB	in-vitro
CC1(C)C(=O)[C@@]2(C(N)=O)CC[C@H]1C2	100868028	ARHOEOKKPODXSC-QUBYGPBYSA-N	181.235	0.867	0	40	ACAB	
CN(C)C(=O)CN[C@H]1C[C@H]2CC[C@H]1C2	101617106	XQBHQUJHAHPGCX-GUBZILKMSA-N	196.294	0.853	0	40	ACAB	
O=C(O)[C@]12CC[C@@H](C[C@@H]1O)C2	103697926	VNLXGAINUPBXNF-HAFWLYHUSA-N	156.181	0.622	0	40	ACAB	
Nc1cccc(C2(O)COC2)c1	104677791	FNDDHRFXPUVOCM-UHFFFAOYSA-N	165.192	0.487	0	40	ACAB	
CC(C)(N)C1COC1	107395522	ZNEWZARFNPNCDK-UHFFFAOYSA-N	115.176	0.370	0	40	ACAB	
O=c1nn[nH]n1-c1ccc(Cl)nc1	141384502	ZFQIUNXIPNBTHW-UHFFFAOYSA-N	197.585	0.004	0	40	ACAB	
NC(=O)C1CCN(CC2CCC2)CC1	166993760	LNEWTCXFGBWESI-UHFFFAOYSA-N	196.294	0.984	0	40	ACAB	
CC(C)CNC(=O)C(=O)N1CCCC1	170334485	QPLMSBMXXVYUSF-UHFFFAOYSA-N	198.266	0.381	0	40	ACAB	
O=C1N[C@H](c2ccccc2)C[C@@H]1CO	218687549	SFYCKSQZOPPITL-ZJUUUORDSA-N	191.230	0.856	0	40	ACAB	
N=C(CO)N1CCCCC1	218744877	NIOWJRFCFITEIG-UHFFFAOYSA-N	142.202	0.442	0	40	ACAB	
CCOCc1c(CN)cnn1C	408715237	AAAHDDRCUVXDQT-UHFFFAOYSA-N	169.228	0.415	0	40	ACAB	
O[C@H]1CC[C@@H]1NCc1cccnc1	704131909	ULNOTBUXSDQOCK-UWVGGRQHSA-N	178.235	0.695	0	40	ACAB	
CCC(=O)Nc1nnn(CC)n1	557561	QUXLBAMRMHKCIF-UHFFFAOYSA-N	169.188	0.042	0	40	ACAB	
CCOC(=O)COCC(=O)OCC	1682876	HXRSYRRQEGJNQW-UHFFFAOYSA-N	190.195	0.129	0	40	ACAB	
CC1=NN(CCO)C(=O)OC1(C)C	4524940	UTJUGVUBFMPULQ-UHFFFAOYSA-N	186.211	0.585	0	40	ACAB	
COC(=O)NCCc1ccncc1	4709956	ZHUXYIWMWYRUMJ-UHFFFAOYSA-N	180.207	0.980	0	40	ACAB	
C[C@@H](O)CNCc1ccccn1	5141725	SVJCONVIKRDPJV-MRVPVSSYSA-N	166.224	0.552	0	40	ACAB	
CC[C@@](N)(C(N)=O)c1ccccc1	20506671	YCPTZRUVAHGKMX-JTQLQIEISA-N	178.235	0.736	0	40	ACAB	
O=Cc1nnc2n1CCCC2	24541107	QVWVMXFYWPHJKL-UHFFFAOYSA-N	151.169	0.427	0	40	ACAB	
CO[C@@H]1CCCC1=O	26479519	OLNNYNLMEOFPET-ZCFIWIBFSA-N	114.144	0.754	0	40	ACAB	in-vitro
COC(=O)[C@H](N)Cc1ccncc1	34435729	MFDSUVIUGDAHLU-MRVPVSSYSA-N	180.207	0.124	0	40	ACAB	
Cc1cc(=O)[nH]c(C)c1N	34925590	OZQSLDXQKZUTME-UHFFFAOYSA-N	138.170	0.574	0	40	ACAB	
O[C@@H]1COC[C@H]1NCc1ccccc1	37873811	PPYCPKIAXTYTGE-GHMZBOCLSA-N	193.246	0.536	0	40	ACAB	
NC(N)=C1C=Nc2ccccc21	38188295	KKHVHBZGWRHSSH-UHFFFAOYSA-N	159.192	0.989	0	40	ACAB	
N[C@H]1CCc2cnccc2C1=O	39136941	UNMBBQJTPLHCFQ-QMMMGPOBSA-N	162.192	0.538	0	40	ACAB	
CCc1cnc(N)o1	54159074	ABJMGNIYIIFOSZ-UHFFFAOYSA-N	112.132	0.819	0	40	ACAB	in-vitro
Cc1ncc(N)c(C)c1N	71256356	LEMQVTVJYPORFL-UHFFFAOYSA-N	137.186	0.863	0	40	ACAB	
COC(=O)c1cccc2nc(N)nn12	82729102	AFCPXIWBBSGHAO-UHFFFAOYSA-N	192.178	0.098	0	40	ACAB	
CCOCc1nc(C)cc(=O)[nH]1	84062587	SKTUOHPTLNYZPQ-UHFFFAOYSA-N	168.196	0.615	0	40	ACAB	
CC1CC(CO)(CO)C1	85394018	GOMKXPJYFNBYKD-UHFFFAOYSA-N	130.187	0.387	0	40	ACAB	
COCCN1CC[C@@]2(CCCO2)C1	96051033	LDGQWOYYJVJKNQ-JTQLQIEISA-N	185.267	0.888	0	40	ACAB	
N=C(N)CS(=O)(=O)c1ccccc1	96125834	PPUBWVOQBYPLAB-UHFFFAOYSA-N	198.247	0.396	0	40	ACAB	
O=C1OC[C@H](C(F)F)O1	96308327	ZMECTHNQTVQYSB-UWTATZPHSA-N	138.069	0.787	0	40	ACAB	
CC(C)Oc1cc(C(=O)O)ncn1	98214092	KBWBTAIYTUHCTD-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	
CC(C)=C(O)[C@@H](O)CO	100112164	VTDOEFXTVHCAAM-YFKPBYRVSA-N	132.159	0.192	0	40	ACAB	
O=C1C[C@@H](c2ccc(F)cc2)C(=O)N1	104359564	TXFBLEPUUKYKDS-QMMMGPOBSA-N	193.177	0.956	0	40	ACAB	
CN[C@H]1CC[C@H](CO)CC1	113428344	KSQLUMZKNADAFH-OCAPTIKFSA-N	143.230	0.757	0	40	ACAB	
CCN1C(=O)CC[C@@H]1CCC(=O)O	113435856	PQBQNXDDBOBJIG-SSDOTTSWSA-N	185.223	0.862	0	40	ACAB	
CC1(C)[C@H](O)C[C@]1(C)O	143711560	JNLQFFLZEDIPNF-VDTYLAMSSA-N	130.187	0.528	0	40	ACAB	
Cc1nc2c(C(=O)O)cnn2[nH]1	169248061	YVEJUBUNEPUDQB-UHFFFAOYSA-N	166.140	0.064	0	40	ACAB	
Nc1ccnc2cc(C(=O)O)nn12	211773983	BZZYXLJJMRDUAL-UHFFFAOYSA-N	178.151	0.010	0	40	ACAB	
N[C@H]1C[C@H]2C[C@H](C(=O)O)[C@H]1C2	242473238	FDKRNUDLJGQKFB-JWXFUTCRSA-N	155.197	0.444	0	40	ACAB	
COCCN1CC[C@H](N)[C@@H](F)C1	242701912	WRGAGXKXGAGBPZ-YUMQZZPRSA-N	176.235	0.004	0	40	ACAB	
CC(=O)[SH]=C(C)O	306146763	OAXXRJIABOXJAV-UHFFFAOYSA-N	120.173	0.706	0	40	ACAB	
OCC1(O)CC(F)(F)C1	953118717	MJOGZEVMVINLHS-UHFFFAOYSA-N	138.113	0.139	0	40	ACAB	
O=Cc1cnc2nnc(S)n2c1	1531876411	VFMNOIWBDZMGCI-UHFFFAOYSA-N	180.192	0.226	0	40	ACAB	
C[C](Cl)C(=O)O	1560408633	CQJFDRSDCWJCIL-UHFFFAOYSA-N	107.516	0.862	0	40	ACAB	
CC[C@H]([C@H](O)CCN(C)C)N(C)C	2002106686	IVTAGIPTMFPRGM-NXEZZACHSA-N	188.315	0.639	0	40	ACAB	
Cc1cc(C)c(C(N)=O)cn1	331953	DVBWVOJRHMVPTR-UHFFFAOYSA-N	150.181	0.797	0	40	ACAB	in-vitro
CCS(=O)(=O)NC1CCCC1	356016	NFTAFUWNXHOXTA-UHFFFAOYSA-N	177.269	0.868	0	40	ACAB	
C[C@]12CC(=O)NC(=O)N1CCS2	1568745	LZSHQGPLCVZKEV-ZETCQYMHSA-N	186.236	0.391	0	40	ACAB	
COc1c(O)ccc(C(=O)O)c1N	1599707	DQLZIYCAOSTKEV-UHFFFAOYSA-N	183.163	0.681	0	40	ACAB	
OCCC1(O)CCC(O)CC1	1620142	TWORTZAXDSRCIT-UHFFFAOYSA-N	160.213	0.035	0	40	ACAB	biogenic,in-vitro
CC[C@H](C)Nc1nc(=O)[nH]nc1C	1810500	ADULRXPYZWSYGC-YFKPBYRVSA-N	182.227	0.684	0	40	ACAB	
NC1(C(=O)O)CC=CC1	2576123	URVAZCZXGWHWCH-UHFFFAOYSA-N	127.143	0.119	0	40	ACAB	
Oc1nnnn1-c1cccs1	4218436	MECGPFLJSDVABY-UHFFFAOYSA-N	168.181	0.429	0	40	ACAB	in-vitro
COC1=CC(=O)O[C@]1(O)C(C)C	5761259	XMLBVCBGTUQJHY-MRVPVSSYSA-N	172.180	0.418	0	40	ACAB	biogenic,in-vitro
N[C@@H]1C=C(C(=O)O)CC1	13802237	RQYHWGCBMDDOAS-YFKPBYRVSA-N	127.143	0.119	0	40	ACAB	
O=C1OCC/C1=C\[C@@H]1CO1	16037740	GGDFWICLZVXAER-MXTDHUQFSA-N	140.138	0.259	0	40	ACAB	
O=CO[C@@H]1C2C[C@@H]3C1[C@@H]3C2	17352510	ZYRFBCPCNSLRCD-ZMFZBRJOSA-N	138.166	0.814	0	40	ACAB	
NNC[C@H]1COc2ccccc2O1	19167128	LSSZWBZEBDGRPR-ZETCQYMHSA-N	180.207	0.290	0	40	ACAB	
CNCC(=O)NC1CCCC1	19431906	XEYXCLMCOLCHHU-UHFFFAOYSA-N	156.229	0.265	0	40	ACAB	
OC1(CN2CCOCC2)CCCC1	19727561	YRHZXTSBRKOVDL-UHFFFAOYSA-N	185.267	0.624	0	40	ACAB	
O=C1C[C@@H](c2ccco2)C(=O)N1	22113327	XVRLJTRVKUZFHQ-YFKPBYRVSA-N	165.148	0.410	0	40	ACAB	
COC(=O)c1ccc(OC)c(CN)c1	22200830	NMRNMVXLCIGQKM-UHFFFAOYSA-N	195.218	0.941	0	40	ACAB	
NCCCN(CCO)c1ccccc1	36730365	XFKVFRLLZHPWAO-UHFFFAOYSA-N	194.278	0.834	0	40	ACAB	
Cc1nc(C)c(S(N)(=O)=O)s1	39054078	JEURSUYIBLKIGL-UHFFFAOYSA-N	192.265	0.407	0	40	ACAB	in-vitro
C[C@](N)(CNC1CC1)C1CC1	40408448	HKUUDIPOJVUKCV-VIFPVBQESA-N	154.257	0.866	0	40	ACAB	in-vitro
CNCc1cnoc1C	42355746	LNIXMZWMEXUTEL-UHFFFAOYSA-N	126.159	0.702	0	40	ACAB	
O=C1Cc2ccc(F)nc2N1	44712813	BTZNXQFEMDUYHT-UHFFFAOYSA-N	152.128	0.715	0	40	ACAB	
CN1CCC2(CCN2)CC1	47843810	OWFQLZVALHPYAC-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	in-vitro
NC(=O)c1ccc(/C=C/C(=O)O)s1	49594586	GVCDLSIIYOMTHY-DUXPYHPUSA-N	197.215	0.945	0	40	ACAB	in-vitro
Cc1nc([C@H]2CCCNC2)n(C)n1	54499387	YAWHVZRTIMMNAK-QMMMGPOBSA-N	180.255	0.591	0	40	ACAB	
NCc1cnn(CC(F)F)c1	54716744	IFJSFTLUBNRTRW-UHFFFAOYSA-N	161.155	0.607	0	40	ACAB	
CC(C)CN1CCN(C[C@H](C)N)CC1	55078624	LBKZKWBFZRPYNA-NSHDSACASA-N	199.342	0.607	0	40	ACAB	
Nc1ncc(CNC2CC2)cn1	62717384	ONRLDGPLQYZJPB-UHFFFAOYSA-N	164.212	0.311	0	40	ACAB	
CN1CCCC[C@@H]1C(=N)N	66055361	HYMZONSDIHUDRS-ZCFIWIBFSA-N	141.218	0.407	0	40	ACAB	
CNC(=O)C[C@@H](C)C1CCNCC1	72208253	VMYFLQSVLAJKJP-MRVPVSSYSA-N	184.283	0.758	0	40	ACAB	
CCCOc1c(CC(=O)O)cnn1C	72226174	LXNGKHFDZSMGKX-UHFFFAOYSA-N	198.222	0.836	0	40	ACAB	
NCc1nccc(-c2ccccn2)n1	72233197	SOLPRBGGVKWHIO-UHFFFAOYSA-N	186.218	0.997	0	40	ACAB	
OCc1nncn1-c1ccccc1	75844689	YXJZNBPGFPPTJA-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	in-vitro
Cn1cc(C(C)(C)O)nn1	79026929	IZYJJPFDVHGKAG-UHFFFAOYSA-N	141.174	0.043	0	40	ACAB	
CN[C@H]1CCCC[C@H]1NC(C)=O	79437322	CPTZEKGTLSQJKN-DTWKUNHWSA-N	170.256	0.653	0	40	ACAB	
O=C1CN[C@@H](c2ccccc2)CN1	84444364	RMZGIXQVAQTNNP-SECBINFHSA-N	176.219	0.447	0	40	ACAB	
Brc1nnc2cnccn12	85223465	QIUBYSDTNUNOLW-UHFFFAOYSA-N	199.011	0.887	0	40	ACAB	
NS(=O)(=O)c1cc(O)ccc1F	95721330	GODJXVDZHMKEEF-UHFFFAOYSA-N	191.183	0.179	0	40	ACAB	
CC(C)[C@@H](O)[C@@]1(CN)C[C@@H]1C	96527100	AERBHUPKYOWSLY-DJLDLDEBSA-N	157.257	0.988	0	40	ACAB	
Cc1cnn2cc(C(=O)O)cnc12	98213909	XUYALRLUDMXOOG-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
O=C(O)[C@H]1CCNC12CCOCC2	107172571	XDBJSIHYLWQLGH-SSDOTTSWSA-N	185.223	0.230	0	40	ACAB	
OC[C@H]1CCC2(CC2)O1	118168504	HEYNNUAWFIROPP-ZCFIWIBFSA-N	128.171	0.690	0	40	ACAB	
C#CCC[N+](=O)[O-]	145674042	ZCGJEIIMOWMWMU-UHFFFAOYSA-N	99.089	0.286	0	40	ACAB	
CN(C)c1ncc(C(=O)O)cc1F	201761226	SKLFPQKFVJUCON-UHFFFAOYSA-N	184.170	0.985	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CC[C@H]1[C@@H](O)C2	242688154	VHNIZIZEEWIZLK-DKXJUACHSA-N	170.208	0.566	0	40	ACAB	
COC[C@@H]1CNCc2ncn(C)c21	306134636	NTWHCXIJMIJMIY-ZETCQYMHSA-N	181.239	0.253	0	40	ACAB	
Cn1cccc1[C@H]1CNC[C@H]1C(=O)O	409422452	GAROEAIEAAURSV-JGVFFNPUSA-N	194.234	0.413	0	40	ACAB	
O=C1OCC[C@@H]1n1cc(C2CC2)nn1	864641178	UPTNZQFUSGRKNM-QMMMGPOBSA-N	193.206	0.644	0	40	ACAB	
c1ncn(-c2cc3c(nn2)CCC3)n1	1775986006	OFRAOAZOUDLCFY-UHFFFAOYSA-N	187.206	0.546	0	40	ACAB	
Cn1c(=O)n(C)c2ncccc21	392392	PRTMVBNVWJXLBN-UHFFFAOYSA-N	163.180	0.272	0	40	ACAB	
CSc1nc(C(N)=O)c(N)s1	976709	ZGYKQSVGGNYQKY-UHFFFAOYSA-N	189.265	0.546	0	40	ACAB	
CC(=O)Oc1cccc(C(N)=O)c1	1713130	RAYNCJUZMAVTHF-UHFFFAOYSA-N	179.175	0.711	0	40	ACAB	
CSC[C@@H](C)[C@@H](N)C(=O)O	1763742	JNHATNWAMGXQJQ-RFZPGFLSSA-N	163.242	0.397	0	40	ACAB	
O=C(O)[C@]12CCC[C@H](CC1)N2	4243455	NLGVWWXDDJKQPK-SVRRBLITSA-N	155.197	0.746	0	40	ACAB	
O=C(CNC[C@@H]1CCCO1)NC1CC1	4894556	VRUPYWKKDZPWMV-VIFPVBQESA-N	198.266	0.034	0	40	ACAB	
CCNC(=O)C(C)C	5456299	WQLQCNJDXCGKIL-UHFFFAOYSA-N	115.176	0.779	0	40	ACAB	in-vitro
C[C@@](CN)(CO)c1ccccc1	6442039	DBPJVHHWVIXIEJ-SNVBAGLBSA-N	165.236	0.895	0	40	ACAB	in-vitro
CN(CCO)C(=O)c1ccccc1F	12020173	OPUIJGYFFXONNH-UHFFFAOYSA-N	197.209	0.890	0	40	ACAB	
COc1cc(CNN)cc(OC)c1	19262927	CYMHZIZPJZFOTR-UHFFFAOYSA-N	182.223	0.667	0	40	ACAB	in-vitro
COc1ccc(NCCO)cn1	20035251	FFJDBUIRIXMJOX-UHFFFAOYSA-N	168.196	0.494	0	40	ACAB	in-vitro
CCOCC(C)=O	37346810	CXKAZTSHVRMSRT-UHFFFAOYSA-N	102.133	0.612	0	40	ACAB	in-vitro
CN[C@@H](CO)c1cccc(O)c1	38121297	JLLOVMXOZNHCEB-VIFPVBQESA-N	167.208	0.645	0	40	ACAB	
NC[C@@H]1CN(c2ccccc2)CCN1	39115474	MKCNTXJOEJEWRY-SNVBAGLBSA-N	191.278	0.424	0	40	ACAB	in-vitro
CC(C)N1N=C(C(=O)O)CCC1=O	40418526	YYZGIEMWPZXCFA-UHFFFAOYSA-N	184.195	0.458	0	40	ACAB	
CCOCCOC[C@H]1CCNC1	42771623	ZUDAEUCPKYWIJT-VIFPVBQESA-N	173.256	0.649	0	40	ACAB	
CC(C)CCOCCS(N)(=O)=O	49266893	QXVWOZKNKPDLNA-UHFFFAOYSA-N	195.284	0.338	0	40	ACAB	
COc1cc(F)cc2c1NC(=O)C2=O	49564551	SRXPZFHNRROWFN-UHFFFAOYSA-N	195.149	0.969	0	40	ACAB	
O=C(O)c1cc(=O)n2ccsc2n1	49625260	RZVXBYDLXBCQGI-UHFFFAOYSA-N	196.187	0.454	0	40	ACAB	
CCCc1nn[nH]c1C(=O)O	50224997	RWCJJYJUCVCJIU-UHFFFAOYSA-N	155.157	0.455	0	40	ACAB	
O=Cc1nc2c([nH]1)COCC2	68945567	SRHIZJRBWFRMCO-UHFFFAOYSA-N	152.153	0.295	0	40	ACAB	
C[C@@H](NCC(=O)O)c1cnccn1	70024888	IXBCWYQXQSISRJ-ZCFIWIBFSA-N	181.195	0.212	0	40	ACAB	
C[C@@]1(c2cc(O)[nH]n2)CCCNC1	72187580	JMWSLMRSUIOJKN-SECBINFHSA-N	181.239	0.756	0	40	ACAB	
NCCc1nc([C@@H]2CCCO2)n[nH]1	72236565	UMAZRWGYIGEYHK-LURJTMIESA-N	182.227	0.157	0	40	ACAB	
Cc1c[nH]nc1[C@@H]1COCCN1	82402491	MAJXRZZVRYDRNY-ZETCQYMHSA-N	167.212	0.379	0	40	ACAB	
NCCn1cnc2cccnc21	82655496	QAFNDQVCCXUQAE-UHFFFAOYSA-N	162.196	0.390	0	40	ACAB	
C[C@@](N)(C(=O)O)C1CCOCC1	82868000	UPOJBDHFQLUVMM-QMMMGPOBSA-N	173.212	0.215	0	40	ACAB	
COC(OC)[C@@H](N)c1cccnc1	86451856	HNEFFJVOCXSQDB-QMMMGPOBSA-N	182.223	0.700	0	40	ACAB	in-vitro
CN(C)C1(CO)CCCC1	95533098	UVANZVSPWGGTDQ-UHFFFAOYSA-N	143.230	0.853	0	40	ACAB	
O=C1C[C@@H]2CC3(OCCO3)[C@@H]2C1	149248965	DEPRSEATLBWUAF-HTRCEHHLSA-N	168.192	0.729	0	40	ACAB	
CC(F)(F)COCCN	211703083	QFCPYVNXZOLVMZ-UHFFFAOYSA-N	139.145	0.617	0	40	ACAB	
C[C@H](CN)[C@@]1(O)CCN2CC[C@H]1C2	252955357	JQUQKACDPAHWFB-UTLUCORTSA-N	184.283	0.038	0	40	ACAB	
CN(c1cnccn1)[C@H]1COC[C@H]1F	585297115	VXEQKVYWBSMHCG-SFYZADRCSA-N	197.213	0.650	0	40	ACAB	
O=C(NC1COC1)c1ncccc1F	634261686	SHQIWQYQEPKAJP-UHFFFAOYSA-N	196.181	0.349	0	40	ACAB	
CN1CCN([C@H]2CC[C@]2(C)O)CC1	1772715896	STJOFPWMAHYOLK-UWVGGRQHSA-N	184.283	0.147	0	40	ACAB	
O[C@@]12CCCC[C@H]1CNCC2	201438	JCCPJOSXNCXEPE-DTWKUNHWSA-N	155.241	0.901	0	40	ACAB	biogenic,in-vitro
CC(C)C[C@H](CO)N(C)C	2045316	DNKMBSFLEZYAAD-MRVPVSSYSA-N	145.246	0.955	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CCC[C@@H]2N1	2540010	OQHKEWIEKYQINX-ACZMJKKPSA-N	155.197	0.602	0	40	ACAB	in-vitro
C1CCN2C[C@H]3CON[C@@H]3[C@@H]2C1	5566891	LHHRBIWZPVNRDS-CIUDSAMLSA-N	168.240	0.374	0	40	ACAB	
Cc1cc(O)n2cnnc2n1	8626795	WPBIBPXOGNQYIN-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
CCNC[C@@H]1CCOC1	19505512	XUBOPJGJMYXBDW-ZETCQYMHSA-N	129.203	0.632	0	40	ACAB	in-vitro
CCC[C@H](N)[C@@H](O)C1CC1	21398484	IVDBJLNKTYSLBG-YUMQZZPRSA-N	143.230	0.885	0	40	ACAB	
O=C(O)CNC(=O)c1ccsc1	22145063	HXDPRNFJDUOQDC-UHFFFAOYSA-N	185.204	0.563	0	40	ACAB	in-vitro
COC(=O)C1=CCOCC1	30678607	CNYKIGVYXIGUHQ-UHFFFAOYSA-N	142.154	0.506	0	40	ACAB	in-vitro
O=C(NC1CC1)N1CCOCC1	36178852	AYBFXAUNLHMPPC-UHFFFAOYSA-N	170.212	0.191	0	40	ACAB	
COC(=O)C[C@@H]1CC[C@H]2O[C@@H]12	38220319	YRILMUUFHBEYOV-BBVRLYRLSA-N	156.181	0.727	0	40	ACAB	
C[S@@](=O)c1ccncc1	39050828	HYVLELBIMWJSDS-VIFPVBQESA-N	141.195	0.819	0	40	ACAB	
CC(=O)Nc1ncccc1N	39648798	SQLKXYRHAKRQHL-UHFFFAOYSA-N	151.169	0.622	0	40	ACAB	in-vitro
c1noc(C2CCNCC2)n1	40454029	BKYBBCQYORLQOT-UHFFFAOYSA-N	153.185	0.537	0	40	ACAB	
CC(C)(C)OC(=O)CCNN	47219011	AZLAJCVMMDCPSW-UHFFFAOYSA-N	160.217	0.182	0	40	ACAB	
CN(C)C(=O)[C@@H]1CCCC[C@H]1N	55086519	WIMKZTVEYYBVAS-HTQZYQBOSA-N	170.256	0.592	0	40	ACAB	
CCc1noc(-c2nonc2N)n1	55163537	ZKHNNSOXOTWTCI-UHFFFAOYSA-N	181.155	0.264	0	40	ACAB	
C[C@H]1CCO[C@@H](C(=O)O)C1	59621493	LIBFSTFJECGZRQ-NTSWFWBYSA-N	144.170	0.886	0	40	ACAB	
N[C@@H]1CCOc2c(F)cccc2[C@@H]1O	62567979	SBZXBOKIPOOYQS-BDAKNGLRSA-N	197.209	0.969	0	40	ACAB	
N[C@@H]1CC[C@]1(O)C(F)(F)F	68576937	LDHGETDLVALRDH-QWWZWVQMSA-N	155.119	0.401	0	40	ACAB	
Nc1ccc(CCO)cn1	72225136	IVQMIVBDSUKTPO-UHFFFAOYSA-N	138.170	0.199	0	40	ACAB	in-vitro
NN1CCC[C@H](F)C1	79033391	NITPPSSHSNSDOU-YFKPBYRVSA-N	118.155	0.294	0	40	ACAB	
COc1ccc(C(=O)O)c(CO)c1	82150487	CMVVYUFZVXYPLT-UHFFFAOYSA-N	182.175	0.886	0	40	ACAB	
CN(c1ncccn1)[C@H]1CCCNC1	82500105	MIOFYMAFARGTAY-VIFPVBQESA-N	192.266	0.665	0	40	ACAB	
CC(C)[C@@H]1CNCC[C@@H]1C(=O)O	82855606	GPPAEYGQBFBNPU-YUMQZZPRSA-N	171.240	0.953	0	40	ACAB	
C[C@@H]1CNCCSC1	85339281	JARIEFSABMMQON-ZCFIWIBFSA-N	131.244	0.959	0	40	ACAB	in-vitro
C[C@@H](N)C(=S)N1CCCC1	86860297	JUPUJRCJICHRIW-ZCFIWIBFSA-N	158.270	0.757	0	40	ACAB	
CC[C@@H](C)[C@@H]1NC(=S)N(C)C1=O	95863065	NCDYGAJOFCDLOS-RITPCOANSA-N	186.280	0.748	0	40	ACAB	
CC(=O)CCCC[C@H](N)C(=O)O	96373435	PANNRXFOHPLMHS-ZETCQYMHSA-N	173.212	0.548	0	40	ACAB	
O=C(O)CCc1cc2c(o1)CCNC2	96509845	HMSWVDSOMQTBLW-UHFFFAOYSA-N	195.218	0.943	0	40	ACAB	
Cc1nc(C)c(C(N)=O)nc1Cl	98181162	BOAHSDNUNSYSCH-UHFFFAOYSA-N	185.614	0.846	0	40	ACAB	in-vitro
O=C(O)[C@H]1[C@H]2C[C@@H]3[C@@H](C2)OC(=O)[C@@H]13	104209262	HAQPSNHNVBEWRO-CXNFULCWSA-N	182.175	0.269	0	40	ACAB	
CN[C@H]1CC[C@@H](C(=O)O)C1	107302131	BAJDADUNZKVCBM-RITPCOANSA-N	143.186	0.459	0	40	ACAB	
CC[C@H](C)n1nccc1CNCCO	256054142	VBUAXBYDHBHIRN-VIFPVBQESA-N	197.282	0.936	0	40	ACAB	
OCCCCNC1CSC1	306209551	CFTQECPOYBCMCK-UHFFFAOYSA-N	161.270	0.464	0	40	ACAB	
Cn1ccc([C@@H]2CNC(=O)C2)n1	307111161	LDAVZGYXNCXLQQ-LURJTMIESA-N	165.196	0.024	0	40	ACAB	
C[C@H]1COC2(CNC2)C1	953005557	NVIVNYNICWZMAA-ZCFIWIBFSA-N	127.187	0.385	0	40	ACAB	
CN1CCC2(CNC2)C(F)(F)C1	953028931	KLSQVXUZQBDBET-UHFFFAOYSA-N	176.210	0.547	0	40	ACAB	
O=C1CCC[C@@H](n2ncnn2)C1	953102087	ANCUOWCEOBJTFS-ZCFIWIBFSA-N	166.184	0.357	0	40	ACAB	
OCC1Nc2ccccc2N1	406149	YCDOFIKFDCMYNA-UHFFFAOYSA-N	150.181	0.842	0	40	ACAB	
COC(=O)c1nc(C)c(C)nc1N	1700081	UJVSGFCWQWRGPO-UHFFFAOYSA-N	181.195	0.462	0	40	ACAB	
CC(C)c1nccc(=O)[nH]1	2507593	JJFMDOVUGJNEAD-UHFFFAOYSA-N	138.170	0.893	0	40	ACAB	in-vitro
COCCCCC(=O)O	5606218	FECCQKBXUJUGSF-UHFFFAOYSA-N	132.159	0.888	0	40	ACAB	in-vitro
COC(=O)C[C@H]1CCCCN1	5669563	KNLRJTRKAHPHEE-SSDOTTSWSA-N	157.213	0.692	0	40	ACAB	in-vitro
CNC(=O)C(=O)N[C@H]1CCCC[C@@H]1C	8268206	ZDCNECAFCITFQJ-YUMQZZPRSA-N	198.266	0.427	0	40	ACAB	
C[C@@H](CN)Cn1ccnc1	11735101	LFIAHNVTEYHKAO-ZETCQYMHSA-N	139.202	0.478	0	40	ACAB	in-vitro
O=C1C[C@@H](CO)CN1C[C@@H]1CCCO1	11893212	QDCMBSYHXDLHAF-BDAKNGLRSA-N	199.250	0.006	0	40	ACAB	
NCc1ccnc(-n2cccn2)c1	12480299	WZVBELCNOMMBDV-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
CCN(CC)CCN1CC[C@@H](CN)C1	19478245	WYDYYMWUXNUHQE-NSHDSACASA-N	199.342	0.609	0	40	ACAB	
O=C(O)CCc1ccon1	20417434	VIQGTOBLWCFKHL-UHFFFAOYSA-N	141.126	0.692	0	40	ACAB	in-vitro
Nc1nccc(F)c1O	21981850	MHTIHGYFWBQASQ-UHFFFAOYSA-N	128.106	0.509	0	40	ACAB	
Cc1ncc(CC(=O)O)[nH]1	21982898	KDUUAAQFXVENJT-UHFFFAOYSA-N	140.142	0.345	0	40	ACAB	
NCc1cnn2c1CCC2	24405830	YBQHCOCESJJECE-UHFFFAOYSA-N	137.186	0.288	0	40	ACAB	
CCOC(=O)CC[C@H]1COCCN1	26898398	DCRCNUFQCGVRGV-QMMMGPOBSA-N	187.239	0.318	0	40	ACAB	
NC[C@H]1CN2CCCC[C@@H]2CO1	32006579	HGHFOXXRWZPFQQ-BDAKNGLRSA-N	170.256	0.198	0	40	ACAB	
CC(=O)N1CCN(C(C)C)CC1	32751285	DEYWUBLOMUNNKY-UHFFFAOYSA-N	170.256	0.559	0	40	ACAB	
CN(CCN)Cc1ccccn1	37116428	MVIFBKMWFCUKKM-UHFFFAOYSA-N	165.240	0.472	0	40	ACAB	
CCN1CC[C@H](NC)C1	37241617	HTLBMXFGHIAEJS-ZETCQYMHSA-N	128.219	0.300	0	40	ACAB	in-vitro
COC(=O)CCCN1CCC(=O)CC1	37286706	DSSOBYZLFQUGCR-UHFFFAOYSA-N	199.250	0.605	0	40	ACAB	in-vitro
CNC[C@H](N)C(C)C	40409055	LMBYDKQMLXSAQC-LURJTMIESA-N	116.208	0.189	0	40	ACAB	in-vitro
COCc1nsc(N)n1	49672144	JZIPHULWBSULRG-UHFFFAOYSA-N	145.187	0.267	0	40	ACAB	in-vitro
CC(C)c1nnc2n1C[C@@H](N)CC2	57217677	PCSRDHSXZCQZJE-ZETCQYMHSA-N	180.255	0.675	0	40	ACAB	in-vitro
COCC(=O)NCc1ccc(C)nc1	58162755	DIHKMNQFCOOJGX-UHFFFAOYSA-N	194.234	0.653	0	40	ACAB	
Cc1nc[nH]c(=O)c1CN1CCCC1	62701983	CEUSFLYQQLHTOF-UHFFFAOYSA-N	193.250	0.674	0	40	ACAB	
Cc1cnc(N2CCC(O)CC2)nc1	63049153	DEVKWXUWVQMDQJ-UHFFFAOYSA-N	193.250	0.746	0	40	ACAB	in-vitro
C1CN[C@H]([C@@H]2CCOC2)C1	69841599	DALDPSNAIPWHRA-SFYZADRCSA-N	141.214	0.775	0	40	ACAB	
COC(=O)c1ccnc(N(C)C)c1	71186814	TUBHZFAKIADYFD-UHFFFAOYSA-N	180.207	0.934	0	40	ACAB	in-vitro
N[C@@]1(Br)C=CC=CN1	71617369	PZFDERGEFPLQDC-YFKPBYRVSA-N	175.029	0.667	0	40	ACAB	
Cc1c[nH]nc1[C@@H]1CCCN1CCO	72356884	KJQPVJRYDPFFBE-VIFPVBQESA-N	195.266	0.847	0	40	ACAB	
O=Cc1cccc2c1NC(=O)C2	74341781	WBNYFGSNZDSVEB-UHFFFAOYSA-N	161.160	0.994	0	40	ACAB	
NCCC[C@H]1CC[C@@H]1O	76572358	DYWMHCTWHMTXGI-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	
COc1cncnc1C=O	76573591	KQDGVFCTTIGTQH-UHFFFAOYSA-N	138.126	0.298	0	40	ACAB	
COCCC1(CN)CC1	82163886	KVVDXAXWEQPPIN-UHFFFAOYSA-N	129.203	0.762	0	40	ACAB	in-vitro
CN1CCC[C@]2(CNCCO2)C1	82400810	CCIMEWLHGXLPAX-VIFPVBQESA-N	170.256	0.071	0	40	ACAB	
Nc1cn(-c2ccccn2)nn1	82405108	UUXJTMWODCWTIY-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
CCN1CCOC2(CCNCC2)C1	96531548	AVPOEDHSFFVZHM-UHFFFAOYSA-N	184.283	0.461	0	40	ACAB	
Cc1ccc2c(c1)[C@@H](N)C(=O)N2C	100494848	MIHVXRGWIJOXCB-SECBINFHSA-N	176.219	0.971	0	40	ACAB	in-vitro
O=C(O)COCC1CCC1	104710344	XQRSXUWQCXPSJS-UHFFFAOYSA-N	144.170	0.888	0	40	ACAB	
C[C@]1(C(F)(F)F)CNCCN1	219412588	FFUQHTSYYBWCAR-RXMQYKEDSA-N	168.162	0.500	0	40	ACAB	
CS(=O)(=O)c1ccnc(F)c1	230568246	SWRUFPDJXXOKAY-UHFFFAOYSA-N	175.184	0.624	0	40	ACAB	
COC(=O)C[C@@H]1CNCCC1(F)F	238344638	PPCDKINVHZQHJK-ZCFIWIBFSA-N	193.193	0.794	0	40	ACAB	
O[C@@H]1CC[C@@H]1N1CCCCC1	238660652	AARCBAFIFAIUQR-DTWKUNHWSA-N	155.241	0.996	0	40	ACAB	
CC[C@@H]1C[C@H](O)[C@H](C)N1	242701876	WOZOZXZHTKYYGA-XVMARJQXSA-N	129.203	0.508	0	40	ACAB	
OCCCOCCNC1CSC1	379331046	ZLZWCFDWGZSMNH-UHFFFAOYSA-N	191.296	0.090	0	40	ACAB	
C[C@H](CO)N1N=C(C2CC2)CC1=O	634617544	RVRSVELBPPOLMA-ZCFIWIBFSA-N	182.223	0.366	0	40	ACAB	
CSc1ncncc1N	1559181	PNPSRJCHNORKJY-UHFFFAOYSA-N	141.199	0.781	0	40	ACAB	
C[C@H](N)CN1C=N[C@H](C)C1	1574071	LJKJCHLUBRRQCM-NKWVEPMBSA-N	141.218	0.066	0	40	ACAB	
C[C@H]1CCC[C@]1(N)C(=O)O	1665145	HGFKBSQTLAGTNI-CAHLUQPWSA-N	143.186	0.589	0	40	ACAB	
COC(=O)NP(=O)(OC)OC	1675795	SGOHXLPOPHKKDY-UHFFFAOYSA-N	183.100	0.743	0	40	ACAB	
O=C1O[C@@H]2C[C@@H]3C[C@H]1[C@H]2C3	4532557	ARGGOKUVIPUXPJ-BNHYGAARSA-N	138.166	0.958	0	40	ACAB	
COC(=O)[C@@H]1C=CC[C@@H](C(=O)OC)C1	5046493	FMEGVOCGASPFSX-HTQZYQBOSA-N	198.218	0.915	0	40	ACAB	
O=CC(=O)c1ccco1	6093488	LPLMJMMVZNCODI-UHFFFAOYSA-N	124.095	0.661	0	40	ACAB	
COc1ccc(C[C@H](N)C(N)=O)cc1	6411244	SMVSJSSXYMNJBS-VIFPVBQESA-N	194.234	0.050	0	40	ACAB	
O=C1NC(=O)[C@H]2CCCC[C@H]12	18010803	WLDMPODMCFGWAA-WDSKDSINSA-N	153.181	0.449	0	40	ACAB	in-vitro
CC1(C)NN1CCCN1NC1(C)C	19169021	HQPOMAMOXMTFCL-UHFFFAOYSA-N	184.287	0.489	0	40	ACAB	
CC(C)C(=O)NC[C@@H]1CCCNC1	19283088	JCOIHRBJEBTAKD-SECBINFHSA-N	184.283	0.758	0	40	ACAB	in-vitro
CNCCN(C)C1CCN(C)CC1	20073295	BJHCSXTYIGIZKZ-UHFFFAOYSA-N	185.315	0.232	0	40	ACAB	
C[C@@H](NCC(N)=O)c1ccccc1	21961950	WDZWHHQRUDMNPR-MRVPVSSYSA-N	178.235	0.823	0	40	ACAB	in-vitro
OCc1cnc2sccn12	34369651	CGNHKTWBASPCLB-UHFFFAOYSA-N	154.194	0.888	0	40	ACAB	
C[S@](=O)c1ccc(CO)cc1	34567327	WNEWOXDCIZAOTR-LLVKDONJSA-N	170.233	0.916	0	40	ACAB	
Nc1cnccc1N1CCC[C@@H](O)C1	35612347	SFEFTKKYPGTSJX-MRVPVSSYSA-N	193.250	0.625	0	40	ACAB	
NC[C@@H](N)C1CCCCC1	35677023	ZGITYUSQHMGSRF-MRVPVSSYSA-N	142.246	0.853	0	40	ACAB	in-vitro
Cn1cc(NC(N)=S)cn1	35737977	GHLOOOBSHMJEDH-UHFFFAOYSA-N	156.214	0.076	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCN1C(=O)C(F)(F)F	38482256	WXLABTHHHSXWLD-VKHMYHEASA-N	197.112	0.234	0	40	ACAB	
CS(=O)(=O)c1cc(N)cc(F)c1	40222778	YGJDIAPCMQSWTJ-UHFFFAOYSA-N	189.211	0.811	0	40	ACAB	
O=C1CC[C@@H](C(F)(F)F)NN1	40546663	MQCQOBMFMBLOMI-VKHMYHEASA-N	168.118	0.332	0	40	ACAB	
N[C@H]1CCCN(c2ccncn2)C1	41030357	AYHGBQRVBWIMAJ-QMMMGPOBSA-N	178.239	0.404	0	40	ACAB	in-vitro
Cc1nc(C)n(C[C@@H]2CCCN2)n1	43496190	FGUCCXYRINXZQD-VIFPVBQESA-N	180.255	0.647	0	40	ACAB	
COCC[C@@H](C)CN	45019093	REQVSLUCTVBSQV-ZCFIWIBFSA-N	117.192	0.618	0	40	ACAB	
OC1CCN(CC(F)F)CC1	50103574	ZLNOIWDWSGHFJK-UHFFFAOYSA-N	165.183	0.708	0	40	ACAB	in-vitro
Cc1nc(Cc2nnn[nH]2)cs1	55273391	FHCAODMOAUKHGI-UHFFFAOYSA-N	181.224	0.555	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H]1C1CC1	68949889	FVSSNRDCBCSLGC-NKWVEPMBSA-N	155.197	0.317	0	40	ACAB	
CNc1ncnc2c1CN(C)CC2	72221019	TYZOFSKZTWXUKG-UHFFFAOYSA-N	178.239	0.506	0	40	ACAB	
CC1=CCN(CCN)CC1	75423237	OURDMWNUZXZQSJ-UHFFFAOYSA-N	140.230	0.597	0	40	ACAB	in-vitro
C[C@@H]1CNC(=O)N1C	77259999	UIYPGDYKWVLEDA-SCSAIBSYSA-N	114.148	0.030	0	40	ACAB	
COC[C@@H]1CCCN(CC(=O)O)C1	79390457	BNJKAULHLLVKPK-MRVPVSSYSA-N	187.239	0.429	0	40	ACAB	
NCC1(N2CCCC2)CCC1	82632047	DDZQQNIMNDEJIO-UHFFFAOYSA-N	154.257	0.964	0	40	ACAB	
Cc1ccc(CCNC(=N)N)o1	83963146	ZXAHRIYNXQWANT-UHFFFAOYSA-N	167.212	0.614	0	40	ACAB	
O=C(O)[C@H](F)n1cccn1	88126726	MSCKAZKGYFCKDA-SCSAIBSYSA-N	144.105	0.436	0	40	ACAB	
O=C(O)[C@@H]1CCCCS1(=O)=O	88608607	AEIPFFMFODEYLP-YFKPBYRVSA-N	178.209	0.038	0	40	ACAB	in-vitro
O=[N+]([O-])NNc1ccccc1	95101111	LYJANKGJLVGJAV-UHFFFAOYSA-N	153.141	0.795	0	40	ACAB	
CC(C)CN1CC[C@@H](c2nnn[nH]2)C1	95149851	DFCIOXGZLYGKGO-MRVPVSSYSA-N	195.270	0.645	0	40	ACAB	
CNCc1cc(F)ccn1	95761382	GFRYGTUOPXHZSO-UHFFFAOYSA-N	140.161	0.940	0	40	ACAB	
CC(C)(C)n1nnc2c1CCNC2	96509813	DKFIIJOUQUDVCW-UHFFFAOYSA-N	180.255	0.679	0	40	ACAB	
CC[C@@H](C(C)=O)S(=O)(=O)CC	96518093	OPHOPAXIOZQLDG-ZETCQYMHSA-N	178.253	0.789	0	40	ACAB	
CN(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1O	100366247	FTOJIFOWSQQBMX-XKNYDFJKSA-N	169.268	0.955	0	40	ACAB	
C[C@H](CO)NC1C[C@@H](C)O[C@H](C)C1	102231407	VKCKFUNRTDLFLI-IWSPIJDZSA-N	187.283	0.913	0	40	ACAB	
Nc1ncc2c(n1)CC[C@@H]2C(=O)O	107298005	UKYWTKMOKOXSBZ-BYPYZUCNSA-N	179.179	0.173	0	40	ACAB	
CCOC(OCC)c1cc(=O)nc[nH]1	139739817	XMBUYMQJFXTNDR-UHFFFAOYSA-N	198.222	0.842	0	40	ACAB	
Cc1ccc([C@@H]2CNC[C@H]2CO)o1	409423142	PACIQNCZJXVMTK-DTWKUNHWSA-N	181.235	0.883	0	40	ACAB	
CCOC(=O)CCCn1ccnc1N	725251190	YEHDZJGXVYELDD-UHFFFAOYSA-N	197.238	0.809	0	40	ACAB	
NC[C@@H]1COCC(F)(F)C1	953075671	WRFBYLZPDFBHQE-RXMQYKEDSA-N	151.156	0.617	0	40	ACAB	
CCCc1nncn1NC(=O)OCC	96679	SKXMTGZOFQTYFG-UHFFFAOYSA-N	198.226	0.931	0	40	ACAB	
CN(C(N)=O)c1ccc(C(=O)O)cc1	1628229	PXFMLMQFDAZQAS-UHFFFAOYSA-N	194.190	0.900	0	40	ACAB	
O=C(O)c1ccc(S(=O)(=O)O)o1	1679993	GZXIBGIUGORTLA-UHFFFAOYSA-N	192.148	0.225	0	40	ACAB	
Cc1nc(C)nc(C)n1	2040675	LASVAZQZFYZNPK-UHFFFAOYSA-N	123.159	0.797	0	40	ACAB	
[O-][n+]1cccc(F)c1	2384036	QVGBDRDOWKIYHK-UHFFFAOYSA-N	113.091	0.459	0	40	ACAB	in-vitro
COCCNC(=O)c1ccco1	5355800	SELMEVHIFNSNDG-UHFFFAOYSA-N	169.180	0.656	0	40	ACAB	
CO[C@@H]1CCCC[C@@H]1[C@H](N)C(=O)O	5463999	IEXKLDGSEOHRLK-RNJXMRFFSA-N	187.239	0.604	0	40	ACAB	
CCOC(=O)[C@H](O)C(C)C	12153582	IZRVEUZYBVGCFC-ZCFIWIBFSA-N	146.186	0.566	0	40	ACAB	in-man
CN1C(=O)Cc2ccc(O)cc21	14982960	MTXFKWDNTYDJKP-UHFFFAOYSA-N	163.176	0.911	0	40	ACAB	in-vitro
O=C(CN1CCCC1)NC1CC1	16957729	HSKMXSHZHINELZ-UHFFFAOYSA-N	168.240	0.361	0	40	ACAB	
CC[C@H](C)c1c(N)[nH]c(N)nc1=O	17039667	UYJMOBXSLDCXBL-BYPYZUCNSA-N	182.227	0.448	0	40	ACAB	
Cn1ncc2c1CC[C@H]2N	18739354	PQOSGTMYILOBTR-ZCFIWIBFSA-N	137.186	0.366	0	40	ACAB	
O=C1CCCCN1[C@@H]1CCCNC1	19435995	MBHVRGWULQCOHL-SECBINFHSA-N	182.267	0.751	0	40	ACAB	
CC(C)CC(=O)N1CCN(C)CC1	20191787	NGZAKKLYXPQJTQ-UHFFFAOYSA-N	184.283	0.807	0	40	ACAB	
Cn1cc(-c2nnc(N)s2)cn1	20216213	WJFATENNQBSBGK-UHFFFAOYSA-N	181.224	0.521	0	40	ACAB	
CC[C@@H](C(=O)OC)N(C)C	22123149	BRBDXQKDWYTBSM-LURJTMIESA-N	145.202	0.500	0	40	ACAB	
O=C(O)[C@]12CCCN[C@H]1C2	32629500	NMVZOHZFNGIUTJ-FSPLSTOPSA-N	141.170	0.213	0	40	ACAB	
NC(=O)c1cnnc2ccccc12	34197320	ZPLPQHGUGFWEGL-UHFFFAOYSA-N	173.175	0.729	0	40	ACAB	
CCOC(=O)c1cnn(C)c1O	38251243	LTOXGZKRFFELPY-UHFFFAOYSA-N	170.168	0.302	0	40	ACAB	in-vitro
CNC(=O)C1(O)CCCCC1	39060038	BCMFBDXIPJNNCL-UHFFFAOYSA-N	157.213	0.428	0	40	ACAB	
Cn1ncc(=O)c2ccccc21	39213892	FCXKVIORKAJMPI-UHFFFAOYSA-N	160.176	0.934	0	40	ACAB	
CC[C@H](C)[C@@H](CO)NC	41050573	HMABCSLFCWFJQF-NKWVEPMBSA-N	131.219	0.613	0	40	ACAB	
Nc1cccc(F)c1-c1nnn[nH]1	42191836	DHHZBNSJLIUQLD-UHFFFAOYSA-N	179.158	0.588	0	40	ACAB	
O[C@H]1CCCC[C@@]12NCCS2	43827799	DZCJQVCQYHOUPW-YUMQZZPRSA-N	173.281	0.954	0	40	ACAB	
COc1cnc2c(c1)CC(=O)N2	44712760	XTBGCESLLRZCBB-UHFFFAOYSA-N	164.164	0.585	0	40	ACAB	
CC(C)(CN1CCOCC1)C(=O)O	49806163	GQXYOUIPSRYOPE-UHFFFAOYSA-N	187.239	0.429	0	40	ACAB	in-vitro
CCn1nc(C)nc1N	54404580	MYGYPYCRGWRUJQ-UHFFFAOYSA-N	126.163	0.189	0	40	ACAB	
O=C(O)[C@@H]1NCCOc2ccccc21	59570470	FILVFLSKSCKRRT-SECBINFHSA-N	193.202	0.794	0	40	ACAB	
O=C1CC[C@@H]2[C@H](O)c3ccoc3CN12	62702361	GGYSUOHHSLYSHY-GMSGAONNSA-N	193.202	0.818	0	40	ACAB	
CNCc1ccccc1OCC(=O)O	62716832	WWXKDUCBXDODLA-UHFFFAOYSA-N	195.218	0.869	0	40	ACAB	
Cc1c(N)ccnc1N	71256350	BNDJHBZYPOANTN-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	
O=C(O)Cc1n[nH]c2ncccc12	72194429	WHAQWKNPWBROHF-UHFFFAOYSA-N	177.163	0.585	0	40	ACAB	in-vitro
CN1Cc2cc(O)ccc2C1=O	75545632	IQMXSOJFRNHTRP-UHFFFAOYSA-N	163.176	0.978	0	40	ACAB	in-vitro
Cc1n[nH]c(C)c1[C@@H]1COCCN1	82395791	OOFRPEDNTOJVQY-QMMMGPOBSA-N	181.239	0.687	0	40	ACAB	in-vitro
O=Cc1cc2cncnc2[nH]1	82408903	DYFTYQMQEVEDFD-UHFFFAOYSA-N	147.137	0.770	0	40	ACAB	
O=C1Cc2cc3c(cc2N1)OCO3	82587829	RVFZMXCPHCAUQH-UHFFFAOYSA-N	177.159	0.910	0	40	ACAB	
CCn1ncc(N)c1C(=O)NC1CC1	83745388	GDGMFNCBJJZNDD-UHFFFAOYSA-N	194.238	0.377	0	40	ACAB	
O=Cc1cn(CC2CCC2)nn1	85271582	WHXYXUXSBGUTTC-UHFFFAOYSA-N	165.196	0.891	0	40	ACAB	
CCOC(=O)C1CSC1	89157652	SBIDYAWUQZXUCX-UHFFFAOYSA-N	146.211	0.913	0	40	ACAB	
COc1ccc(CNN)cc1O	90613285	MJNZMIZJOBACOA-UHFFFAOYSA-N	168.196	0.364	0	40	ACAB	
CN1C(=O)N[C@H](CC(=O)O)C12CCC2	96509468	QJXPCKKIXLOKJY-ZCFIWIBFSA-N	198.222	0.407	0	40	ACAB	
COc1cc(O[C@@H]2CCNC2)ccn1	98213941	KZEQVBINYFQXNC-SECBINFHSA-N	194.234	0.831	0	40	ACAB	
Cc1cc2n(n1)C(=O)[C@@H](C)C(=O)N2	100458238	UABMKFNHZHACRX-YFKPBYRVSA-N	179.179	0.420	0	40	ACAB	
COc1ccnc(NN)c1	104556229	QTNZZMBNNSTIQZ-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
NCc1ccc(O)c(CO)c1	107472363	IRTVULXIYWMZNC-UHFFFAOYSA-N	153.181	0.343	0	40	ACAB	
Cc1cc(N2CC[C@H](O)C2)ccn1	167625802	ZYHOPTYQJINWTL-JTQLQIEISA-N	178.235	0.961	0	40	ACAB	
O=C1CN2[C@H]3C[C@H]1C[C@@H]2C[C@H](O)C3	238809229	NEDMCWSHHDYQAJ-FOVOQCRYSA-N	181.235	0.173	0	40	ACAB	
CCC(=O)N1C[C@H]2[C@@H](CN)[C@H]2C1	253378203	ZPVJVPKNUJQJCX-RNLVFQAGSA-N	168.240	0.060	0	40	ACAB	
O=C(N[C@H]1CC[C@H]1O)C1CC1	585297870	LLBJPLQCTNVVSL-NKWVEPMBSA-N	155.197	0.036	0	40	ACAB	
O=C1C[C@H]2CCCC2=NN1CCO	634584665	JUUJODBKJBZIAK-SSDOTTSWSA-N	182.223	0.367	0	40	ACAB	
CCNc1ncnc2c1cnn2C	1576824	USRVGNHEIXGHPP-UHFFFAOYSA-N	177.211	0.795	0	40	ACAB	
Cc1csc(=O)n1CC(=O)O	3351156	RUXSNFPDNUJKLO-UHFFFAOYSA-N	173.193	0.303	0	40	ACAB	in-vitro
NCc1nc(-c2ccncc2)no1	8983727	VWSKAKZXPVMTLX-UHFFFAOYSA-N	176.179	0.590	0	40	ACAB	in-vitro
O=C(N[C@@H]1CCCNC1)C1CCC1	19398255	SSRYFWRILHWGOI-SECBINFHSA-N	182.267	0.655	0	40	ACAB	
NCCCNC(=O)c1cccnc1	19441976	VOTVWGRMVIHZLI-UHFFFAOYSA-N	179.223	0.160	0	40	ACAB	
Cc1ccc([C@@H](O)CN)o1	21949779	LOUYNTQIAKVVPZ-LURJTMIESA-N	141.170	0.580	0	40	ACAB	in-vitro
C[C@@H]1CNC(C)(C)CN1	26899094	BHUBBXYEMNDWPZ-ZCFIWIBFSA-N	128.219	0.346	0	40	ACAB	in-vitro
COC(=O)Cc1ccc(OC)c(N)c1	32911384	IBWJSXYAZPBWQV-UHFFFAOYSA-N	195.218	0.993	0	40	ACAB	
CCn1cccc(C(=O)O)c1=O	34425841	UENKXQVSDZHOQI-UHFFFAOYSA-N	167.164	0.566	0	40	ACAB	
CCCN1CCC(O)(CN)CC1	35278963	AUELXPVGIJUUML-UHFFFAOYSA-N	172.272	0.182	0	40	ACAB	
CNC(=O)C1(N)CCCC1	37479354	NUFPVTFPTQJADB-UHFFFAOYSA-N	142.202	0.004	0	40	ACAB	in-vitro
CC1(C)CNCC[C@@H]1N	38391214	HDHZKCZZHXUICO-LURJTMIESA-N	128.219	0.333	0	40	ACAB	
CC[C@@H](C)[C@@H](CO)NC	41050572	HMABCSLFCWFJQF-RNFRBKRXSA-N	131.219	0.613	0	40	ACAB	
Cc1ccc([C@H](O)C(N)=O)s1	50977600	KWLFFYUEVWLGSP-LURJTMIESA-N	171.221	0.575	0	40	ACAB	
N[C@H]1C[C@H]1[C@H]1CCOC1	51691331	MUNGNKIPLVDROV-ACZMJKKPSA-N	127.187	0.370	0	40	ACAB	
c1cc(O[C@@H]2CCCNC2)ncn1	51873101	GITODERTKMPXPY-MRVPVSSYSA-N	179.223	0.607	0	40	ACAB	
O=Cc1cnc2ccnn2c1	57217662	WDKZIYWLVBVKFQ-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	in-vitro
C[C@H]1CC[C@@H](CO)N1	57348545	JMGBOXZFLWUSLH-WDSKDSINSA-N	115.176	0.119	0	40	ACAB	in-vitro
COC(=O)c1cccnc1CO	59235842	WKIMDXSTGOQVOQ-UHFFFAOYSA-N	167.164	0.361	0	40	ACAB	
C[C@@H]1C[C@@H](O)Nc2nc(N)ccc21	62720645	JJJNUADTWIIIAU-SVGQVSJJSA-N	179.223	0.901	0	40	ACAB	
NC1CCN(c2nncs2)CC1	69967148	RCUGCNDWXXTCMK-UHFFFAOYSA-N	184.268	0.466	0	40	ACAB	
Cc1ccc(OCC(N)=O)c(CO)c1	70955805	DEKVHTQJRUMECM-UHFFFAOYSA-N	195.218	0.351	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@H]1CCCCN1	72208215	LFUUZWSVQOMCLZ-RKDXNWHRSA-N	184.283	0.901	0	40	ACAB	
Cc1cc(C(=O)N2CCCC2)nn1C	74685157	VZBZYGXVDWVQHC-UHFFFAOYSA-N	193.250	0.965	0	40	ACAB	
CCN(CCO)[C@@H]1CCN(C)C1	79405915	SYHNFJKDIUFPOE-SECBINFHSA-N	172.272	0.005	0	40	ACAB	
CC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1N	82164650	FQPREEGHKKSYCL-WPRPVWTQSA-N	196.294	0.982	0	40	ACAB	in-vitro
Nc1cc2c(cc1F)CC(=O)N2	82403203	ARQRWWOHJBWWKT-UHFFFAOYSA-N	166.155	0.903	0	40	ACAB	
CC(C)(N)[C@H]1CCOC1	82411101	KMCVKBULLDQSBQ-LURJTMIESA-N	129.203	0.760	0	40	ACAB	
CCC1(N)CCNCC1	98213837	GVRBMDIVXNBXEK-UHFFFAOYSA-N	128.219	0.477	0	40	ACAB	
O=CO[C@@H]1C2C[C@H]3C1[C@@H]3C2	104045675	ZYRFBCPCNSLRCD-DJSSTOROSA-N	138.166	0.814	0	40	ACAB	
OC[C@@]1(F)CCCOC1	108280610	VSKWQZQMDGHKOA-LURJTMIESA-N	134.150	0.497	0	40	ACAB	
Cn1nc2c(c1O)[C@H]1CC[C@H](C2)N1	110754656	RENYOKZQMLUIFX-PHDIDXHHSA-N	179.223	0.475	0	40	ACAB	
Nc1cnc2[nH]nc(CO)c2c1	116612807	SDCQWHCONJEONO-UHFFFAOYSA-N	164.168	0.032	0	40	ACAB	
NC(=O)[C@@H]1CN[C@@H](c2ccccc2)C1	213484540	LKPCOATVTXTJGN-VHSXEESVSA-N	190.246	0.823	0	40	ACAB	
OC12CC(C1)C2	214718501	VXUWETRSZDNLTC-UHFFFAOYSA-N	84.118	0.531	0	40	ACAB	
CN1O[C@@H](C(=O)O)CC12CCC2	217724494	FZZKZCOCGMWVRE-ZCFIWIBFSA-N	171.196	0.629	0	40	ACAB	
CCOC(=O)c1cn(CC)nn1	222029351	SNEYIURYHWVGER-UHFFFAOYSA-N	169.184	0.475	0	40	ACAB	
CC1(C)CCO[C@H]1CNN	256050301	DOAGHFMMSIKPTM-LURJTMIESA-N	144.218	0.265	0	40	ACAB	
CNC(=O)C(=O)NC1CCC(C)CC1	408708371	PPSRUCNXQMIZEC-UHFFFAOYSA-N	198.266	0.427	0	40	ACAB	
Cn1ncc2c1C[C@H](C(N)=O)CCC2	575422866	DBVDZFMYVUFNRB-SSDOTTSWSA-N	193.250	0.400	0	40	ACAB	
CC1(C)CNC(=O)N1	407940	IRLLLHYGMMQKFU-UHFFFAOYSA-N	114.148	0.078	0	40	ACAB	
CCC[C@@H](O)CN(C)C	1634196	MZLDACGYLPYWMZ-SSDOTTSWSA-N	131.219	0.709	0	40	ACAB	
CCC[C@](C)(NC(C)=O)C(=O)O	1665157	GWGRQGJYNHHOKW-QMMMGPOBSA-N	173.212	0.766	0	40	ACAB	
n1onc2c1Nc1nonc1N2	2273571	PDJPUDXGFQGSRL-UHFFFAOYSA-N	166.100	0.253	0	40	ACAB	
NC(=S)c1cn[nH]c1	2546140	DWCBNBCZIUCDGP-UHFFFAOYSA-N	127.172	0.044	0	40	ACAB	in-vitro
CC1=N[C@H](C(=O)O)C[C@@H]1C	4691878	DQFBEKMAPIHNQV-NJGYIYPDSA-N	141.170	0.940	0	40	ACAB	
CC(C)OC(=O)[C@@H]1CCC(=O)N1	4972403	IZHXNBPKBCUDOZ-LURJTMIESA-N	171.196	0.217	0	40	ACAB	
CC(=O)N1[C@@H](O)C[C@H](C)N1C(C)C	5358714	KXMJYIWRTKKESC-CBAPKCEASA-N	186.255	0.571	0	40	ACAB	
CC(=O)N1[C@H](O)C[C@H](C)N1C(C)C	5358823	KXMJYIWRTKKESC-IONNQARKSA-N	186.255	0.571	0	40	ACAB	
CCN1C[C@@H]2CNC[C@@H]2C1	18425527	LEGNYJMRADOJNA-OCAPTIKFSA-N	140.230	0.158	0	40	ACAB	in-vitro
COCCNC(=O)c1ccc(O)cc1	19837163	JJUWASOFYUTABG-UHFFFAOYSA-N	195.218	0.768	0	40	ACAB	
Cc1nn(CC(=O)N(C)C)c(C)c1N	19869434	ROKVZWOXXBEXHS-UHFFFAOYSA-N	196.254	0.170	0	40	ACAB	
CN1CCN(C2(C)CCNCC2)CC1	23471838	GOMVBWWQDZOVSH-UHFFFAOYSA-N	197.326	0.376	0	40	ACAB	
C1CN(C2CCNCC2)C1	23891121	DDOFLXMWWKLMSZ-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	in-vitro
O=c1ccc(S)n[nH]1	26441226	SRYILVFXQKHDGZ-UHFFFAOYSA-N	128.156	0.059	0	40	ACAB	
CC[C@@H](O)OC	33649236	LHENQXAPVKABON-BYPYZUCNSA-N	90.122	0.361	0	40	ACAB	
C[C@@H]1COCCO1	34101870	IRTCJFCIQKNFPP-RXMQYKEDSA-N	102.133	0.422	0	40	ACAB	
OC[C@@H]1COC2(CCCC2)O1	36757600	MPXZOTDEWCLXNR-SSDOTTSWSA-N	158.197	0.664	0	40	ACAB	
CCC(CC)(NC1CC1)C(N)=O	37870350	RELHUDSVUXSIPX-UHFFFAOYSA-N	170.256	0.783	0	40	ACAB	
COC(=O)c1cc(N)cc(CO)c1	38996144	MOYDZZVEYJZZGZ-UHFFFAOYSA-N	181.191	0.548	0	40	ACAB	
Cc1cccnc1NC(=O)CN	42238510	FYFSDLYNBTWQMZ-UHFFFAOYSA-N	165.196	0.287	0	40	ACAB	
C[C@@H]1C=C[C@@H](C)[C@H]2C(=O)N[C@H]12	45069793	PBSLTWLFGSEETL-WCTZXXKLSA-N	151.209	0.943	0	40	ACAB	
CCOC(=O)c1cc2n(n1)CCO2	45930115	FZWVFMXBFCGKDG-UHFFFAOYSA-N	182.179	0.452	0	40	ACAB	
CC(C)OC(=O)CN1CCOCC1	49750598	GQWWHLUNKDBIGM-UHFFFAOYSA-N	187.239	0.270	0	40	ACAB	
CC(C)(SCC(=O)O)C(=O)O	58253452	YPTVRBPJTHXHRA-UHFFFAOYSA-N	178.209	0.667	0	40	ACAB	in-vitro
O=C1N[C@@H](CCO)c2ccccc21	60198357	BJWBPMBWUWQIJD-VIFPVBQESA-N	177.203	0.854	0	40	ACAB	
c1ncc(CN2CCNCC2)s1	62201131	OLFBTDYWKRJXSH-UHFFFAOYSA-N	183.280	0.548	0	40	ACAB	
NCC1CCN([C@H]2CCOC2)CC1	69606375	QOLVLPDWDAWZJP-JTQLQIEISA-N	184.283	0.446	0	40	ACAB	
C1CS[C@@H]2COCC[C@H]2N1	70587940	OYZWONKHWLFYPE-RNFRBKRXSA-N	159.254	0.480	0	40	ACAB	in-vitro
O=c1cc(-c2ccco2)nc(CO)[nH]1	72209922	CHARTJNINZSYCV-UHFFFAOYSA-N	192.174	0.522	0	40	ACAB	
O=C1CCCN2CCSC[C@H]12	84248802	NYLKGYOEVWFRQZ-SSDOTTSWSA-N	171.265	0.767	0	40	ACAB	
Nc1ccc2nnc(C(=O)O)n2c1	84303723	KFRGAOUDXLRSSX-UHFFFAOYSA-N	178.151	0.010	0	40	ACAB	
O=C(O)c1cn(CCCF)nn1	88026838	ATRDGRTYQITXHS-UHFFFAOYSA-N	173.147	0.336	0	40	ACAB	
COC(=O)c1csc(CN)c1	88346569	FAKZZAPTCZOFFW-UHFFFAOYSA-N	171.221	0.993	0	40	ACAB	
CCO[C@@H]1CC(=O)[C@@H]1OC	95347790	KMEDOJXSKLWINH-RQJHMYQMSA-N	144.170	0.379	0	40	ACAB	
COC(=O)[C@@]12CCC[C@H]1CNC2	95348056	HFQYLMMYIGSJBU-IONNQARKSA-N	169.224	0.549	0	40	ACAB	
O=C(O)C1(CO)CCC1	95915273	LVJOUTSTBBXGQS-UHFFFAOYSA-N	130.143	0.234	0	40	ACAB	
CCOC(=O)[C@]12C[C@@H]1CCN2	100202622	FVXMHPBISAMATP-XPUUQOCRSA-N	155.197	0.302	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1NC[C@@H]2C[C@@H]21	101410532	QJFZMDWMBRUEMA-LYFYHCNISA-N	155.197	0.157	0	40	ACAB	
C[C@H](CN)[C@H]1CCCC(=O)N1	107326700	IDDOPYJOMJCXQJ-RNFRBKRXSA-N	156.229	0.250	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]1Cc1cncnc1	217825196	ZUFJMGRIVNUPEN-HTQZYQBOSA-N	178.191	0.740	0	40	ACAB	
Cn1cc(C[C@H]2C[C@H]2C(=O)O)cn1	217825966	AIIRXJYPMXQGOH-JGVFFNPUSA-N	180.207	0.683	0	40	ACAB	
CCOC(=O)Cn1cc(CF)nn1	225808414	KASBVRJLDROKBE-UHFFFAOYSA-N	187.174	0.311	0	40	ACAB	
C[C@H]1C[C@H](N)C[C@@H](C)S1(=O)=O	575441038	OSNCVSWVSAREMP-KVSKUHBBSA-N	177.269	0.299	0	40	ACAB	
CC1=NN(CCO)C(=O)[C@@H](C)C1	634584994	TVERUNXYVNELGY-LURJTMIESA-N	170.212	0.223	0	40	ACAB	
CC1(C)OC2(C)[C@H](O)CC1C[C@H]2O	851690	JSNQSLSBBZFGBM-FATLICPNSA-N	186.251	0.686	0	40	ACAB	endogenous,in-man
COc1cnc(C)cn1	1840969	OHQNWZNVCSEVEQ-UHFFFAOYSA-N	124.143	0.794	0	40	ACAB	endogenous,in-man
O=C1O[C@H]2C=C[C@@H](O)[C@@H]3CC=C[C@@H]1[C@H]23	4831105	VTDYBGTVRNKWAL-LOLPMWEVSA-N	192.214	0.651	0	40	ACAB	
COP(=O)(CC(=O)CCO)OC	5511810	XTOZSTZEHNEICM-UHFFFAOYSA-N	196.139	0.424	0	40	ACAB	
N[C@H](Cc1ccccc1)c1nnn[nH]1	6252266	NXQBRADSLPEODL-MRVPVSSYSA-N	189.222	0.442	0	40	ACAB	in-vitro
CCn1nccc1COCC(=O)O	12398860	KGIXHKLHIFDARL-UHFFFAOYSA-N	184.195	0.504	0	40	ACAB	
Cc1cc(C)n2c(N)nnc2n1	17014109	MCPFJJGUBJPZQH-UHFFFAOYSA-N	163.184	0.323	0	40	ACAB	
CN(C)CCCN1CCCNC1	19324254	CWJPMGXDTZDMJF-UHFFFAOYSA-N	171.288	0.191	0	40	ACAB	
CC[C@H](C)NCCCNC	19737015	DTFURJXCALEPFG-QMMMGPOBSA-N	144.262	0.984	0	40	ACAB	
CNC(=O)c1c(C)cccc1N	22171414	IJUQHZGNAANPPE-UHFFFAOYSA-N	164.208	0.937	0	40	ACAB	in-vitro
CC[C@H]1CN2CCC[C@@H]2CN1	26472109	VJSUDAXXXXTREH-DTWKUNHWSA-N	154.257	0.833	0	40	ACAB	in-vitro
CNC[C@H](O)c1ccncc1	32005705	HIJIFZKLOPYMOB-QMMMGPOBSA-N	152.197	0.334	0	40	ACAB	in-vitro
CCOc1ccc(OCC(N)=O)cc1	33432882	NVFPXVWESDCNIS-UHFFFAOYSA-N	195.218	0.949	0	40	ACAB	
O=C(O)[C@@H](O)Cc1cccc(O)c1	34618471	ZVQJWJJKDHMWQW-QMMMGPOBSA-N	182.175	0.380	0	40	ACAB	
N[C@H](CO)c1c(F)cccc1F	36949512	FWVIIGPYZSXQGV-SSDOTTSWSA-N	173.162	0.957	0	40	ACAB	in-vitro
COc1ncncc1C=O	39052521	QFPUGGPMHMCQCR-UHFFFAOYSA-N	138.126	0.298	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](C)n1cncn1	41053902	YYLBLMYFEQNWIL-NTSWFWBYSA-N	140.190	0.186	0	40	ACAB	in-vitro
CCc1nc(C2CCNCC2)n[nH]1	48630894	UQXGXVADESAMLD-UHFFFAOYSA-N	180.255	0.834	0	40	ACAB	in-vitro
O=C(NC1CC1)NC1(CO)CCCC1	54457560	LCSBZMPPBUTDKA-UHFFFAOYSA-N	198.266	0.753	0	40	ACAB	
CCCNC(=O)c1cc(N)n[nH]1	70646772	BECJXEADTNUXBR-UHFFFAOYSA-N	168.200	0.132	0	40	ACAB	
CC1(C)[C@H]2OCC[C@H]2[C@H]1N	71372318	WVSGHWGXPGVBQE-XVMARJQXSA-N	141.214	0.759	0	40	ACAB	in-vitro
CC(C)C(=O)N1CC[C@@H](N)[C@H](C)C1	74942761	MZAAZXXQYZXWGG-RKDXNWHRSA-N	184.283	0.838	0	40	ACAB	in-vitro
c1cc([C@H]2CCNC2)on1	79069071	ZQCMJHCSXCMVNR-LURJTMIESA-N	138.170	0.752	0	40	ACAB	
CN(C)[C@@H]1CCCN(CC(=O)O)C1	79419697	SBZVIOXVYMSUOF-MRVPVSSYSA-N	186.255	0.097	0	40	ACAB	
O=C(O)/C=C/c1cncc(O)c1	88611565	IENCUXURMYOKEK-OWOJBTEDSA-N	165.148	0.885	0	40	ACAB	in-vitro
NN1CCN(c2ccccn2)CC1	95081372	IHQKKOYVYPDVJE-UHFFFAOYSA-N	178.239	0.077	0	40	ACAB	
O=C(NC1CCC1)[C@@H]1C[C@]12CCNC2	96075112	XFELTZMZZOPAKL-ONGXEEELSA-N	194.278	0.655	0	40	ACAB	
Cn1nc(-c2cnccn2)cc1N	96525885	WIRBXKCRUGPGEV-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CC[C@H]1C2=O	100215407	CNQUFALIWCGMOV-PBXRRBTRSA-N	154.165	0.686	0	40	ACAB	
Cn1nc(C(F)(F)F)nc1C(=O)O	107360921	KBTIORFKJVWSAT-UHFFFAOYSA-N	195.100	0.532	0	40	ACAB	
COC(=O)[C@@H]1CN[C@H]2CCOC[C@@H]2C1	107465488	VSKONTNEYAJGAA-CIUDSAMLSA-N	199.250	0.174	0	40	ACAB	
Cc1ccc(CC(N)=O)c(N)c1	115947268	GZDLRSZHAFJNQV-UHFFFAOYSA-N	164.208	0.605	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](N)[C@@H]21	211825892	QYWHMAGYAFGLJH-BWZBUEFSSA-N	198.266	0.953	0	40	ACAB	
N[C@H]1CCCC2=C1CCC(=O)N2	217726953	VPMQGLRJDGGRML-ZETCQYMHSA-N	166.224	0.662	0	40	ACAB	
CC1(C)C[C@@](C)(N)C[C@H]1N	225753117	TWEUKQNOQDWCMM-SVRRBLITSA-N	142.246	0.851	0	40	ACAB	
CN1CC[C@@H]2[C@H](C1)[C@@H]2C(=O)O	242554658	MRZXXVOLZJSEDN-DSYKOEDSSA-N	155.197	0.269	0	40	ACAB	
CC1(C)[C@@H](O)O[C@H](O)C1(C)C	1612672	JYWHYWCFYNRFPE-WDSKDSINSA-N	160.213	0.706	0	40	ACAB	
CC(C)(CS(C)(=O)=O)C(=O)O	1641115	FHYVGPXHEONOBH-UHFFFAOYSA-N	180.225	0.142	0	40	ACAB	in-vitro
N[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2	2559038	QGMMKSUHQMVLRO-FKSUSPILSA-N	141.214	0.352	0	40	ACAB	
Oc1csc(N2CCOCC2)n1	3177048	PDPNDTMAECQGCA-UHFFFAOYSA-N	186.236	0.685	0	40	ACAB	
C[C@@H]1CCC[C@@]12NC(=O)NC2=O	4769436	BLUBYZQXVVYGLV-SVGQVSJJSA-N	168.196	0.385	0	40	ACAB	
C[C@H](O)[C@H]1CCC[C@@H]1O	5031339	QOYBYXKCKQUFQO-XVMARJQXSA-N	130.187	0.528	0	40	ACAB	
Cc1ccc2c(O)cc(=O)[nH]c2n1	5387324	VMIYAOXAGCGBLN-UHFFFAOYSA-N	176.175	0.937	0	40	ACAB	
CC(=O)O[C@H]1[C@@H](O)[C@H]2CC[C@@H]1C2	5396664	MSCBGXHSESXOII-UYXSQOIJSA-N	170.208	0.709	0	40	ACAB	
CP(C)(=O)[C@@H](O)C(=O)O	6019409	UTDPHALOLFEIHB-SCSAIBSYSA-N	152.086	0.012	0	40	ACAB	in-vitro
NC(=O)COC(=O)c1ccc(F)cc1	6863201	AQGKQPBFOHFBQD-UHFFFAOYSA-N	197.165	0.468	0	40	ACAB	
C=Cn1nnc(NC(=O)CC)n1	10119587	KVKATRYDYIGGPO-UHFFFAOYSA-N	167.172	0.122	0	40	ACAB	
CC(C)(N)CF	15443435	CHODSSFYKUSDHG-UHFFFAOYSA-N	91.129	0.693	0	40	ACAB	in-vitro
CC(C)N(C)C(=O)[C@@H]1CCCNC1	19413163	OXRIXTMBHOHTKR-SECBINFHSA-N	184.283	0.853	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCN(c2ccon2)C1	20357871	FRRPMDVFPPQBQL-LURJTMIESA-N	182.179	0.586	0	40	ACAB	
Cn1ccnc1[C@@H]1CCCN1	20418088	JKAHTWBETQEAAS-ZETCQYMHSA-N	151.213	0.845	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CC(c2ccncc2)=NO1	20594091	CUKBXDGGWXFWGB-QMMMGPOBSA-N	192.174	0.659	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1CCCCC(=O)N1	39215769	YPXYGVWLLYUOEB-SSDOTTSWSA-N	185.223	0.608	0	40	ACAB	in-vitro
CC[C@@H](C)[C@H](NC)C(N)=O	41042057	CAAAQGIZHMERNZ-RITPCOANSA-N	144.218	0.106	0	40	ACAB	
CC(C)C(=O)OC1CNC1	42769014	NXKPVYKOZOIGBZ-UHFFFAOYSA-N	143.186	0.157	0	40	ACAB	
COc1c(N)cc(C)cc1C(N)=O	57339218	PHUACTQLKJUCSG-UHFFFAOYSA-N	180.207	0.685	0	40	ACAB	
CCCNC(=O)[C@@H]1CCNC1	62111992	GJEVABKCBSMYEL-SSDOTTSWSA-N	156.229	0.122	0	40	ACAB	
C[C@@H](CN)N1CCCCC1=O	70162235	WJADHLCBPWNDAF-ZETCQYMHSA-N	156.229	0.346	0	40	ACAB	in-vitro
COCCNc1cc(C(=O)O)ncn1	71507439	CHCIKHFNCFAWBI-UHFFFAOYSA-N	197.194	0.233	0	40	ACAB	
C[C@@]1(NC(N)=S)CCCO1	71621051	WXFXMTZNKZRMNT-LURJTMIESA-N	160.242	0.346	0	40	ACAB	
OCCN1CCC[C@H](c2cc[nH]n2)C1	72381318	FBYOLNMMGCRLEJ-VIFPVBQESA-N	195.266	0.581	0	40	ACAB	
CO[C@H]1CNCC[C@H]1OC	79334065	KYDLEWAIOJGTMD-RQJHMYQMSA-N	145.202	0.010	0	40	ACAB	
COC(=O)c1cc(C(C)=O)c(N)[nH]1	82162675	GOYQEWBTMKRFJS-UHFFFAOYSA-N	182.179	0.586	0	40	ACAB	
CN1CC[C@H]2NCC[C@@H]21	82411344	CGRGBDDHYJFITK-RQJHMYQMSA-N	126.203	0.052	0	40	ACAB	
N[C@@H](C(=O)O)[C@H]1CCCC(=O)C1	84304974	ASMJMACPOPZHFT-CAHLUQPWSA-N	171.196	0.158	0	40	ACAB	
Cc1ccc(O)cc1C(N)=O	95710967	SQJRKCQZWDFHNB-UHFFFAOYSA-N	151.165	0.800	0	40	ACAB	in-vitro
OCc1cccc(CO)c1CO	96527880	DQJJXEZXOYPSNJ-UHFFFAOYSA-N	168.192	0.164	0	40	ACAB	
COCCn1ccnc1C(=O)O	98213991	SAXSZKXPISDZIX-UHFFFAOYSA-N	170.168	0.228	0	40	ACAB	
CN1[C@H]2CCNC[C@H]1CC2	100652880	NRCDIJJTFDJACX-HTQZYQBOSA-N	140.230	0.443	0	40	ACAB	in-vitro
O=C1CC[C@@H]2CC[C@@H]1N2	103537974	YCJKSIIIDRILDS-WDSKDSINSA-N	125.171	0.470	0	40	ACAB	
CCOC(=O)[C@H]1CCC(=S)N1	146124026	MKXRCPKGURCHRF-RXMQYKEDSA-N	173.237	0.629	0	40	ACAB	
CC[C@@H](C)NC(=O)c1cn(C)nn1	169941096	DOGGZEFDQDZRIQ-ZCFIWIBFSA-N	182.227	0.343	0	40	ACAB	
Cc1cncc(N2CC[C@H](O)C2)n1	225221256	NLXLOOWOKKKSSL-QMMMGPOBSA-N	179.223	0.356	0	40	ACAB	
CC[C@@]1(C)C[C@]1(C(N)=O)C(=O)O	256054754	XPLDVQWJZLRJCR-YUMQZZPRSA-N	171.196	0.363	0	40	ACAB	
Cc1nsc(O[C@@H]2CCNC2=O)n1	585652613	PXMUWTPFFRFRDN-RXMQYKEDSA-N	199.235	0.114	0	40	ACAB	
O=C(C1CC1)N1CC(n2nccn2)C1	888106965	ILPVGXFCYCZDLD-UHFFFAOYSA-N	192.222	0.071	0	40	ACAB	
CC1(C)NC(C2=NOC(C)(C)N2)=NO1	492358	ZDUVDUPKJDVWKA-UHFFFAOYSA-N	198.226	0.325	0	40	ACAB	
CCS[C@@H]1CC(=O)[C@@H]2OC[C@H]1O2	4028027	SGQKKKZRPMGROX-BWZBUEFSSA-N	188.248	0.822	0	40	ACAB	biogenic
CCOC(=O)[C@@H](C(=O)O)C(C)C	5832527	HIAMVOUYSXARIQ-ZCFIWIBFSA-N	174.196	0.906	0	40	ACAB	
O=C(O)CCCC(=O)NC1CC1	5896730	JMPYPPGFJJUXLA-UHFFFAOYSA-N	171.196	0.520	0	40	ACAB	
C[C@@H]1Oc2c(N)cccc2NC1=O	15021848	UHRVKUQPJJFREE-YFKPBYRVSA-N	178.191	0.988	0	40	ACAB	in-vitro
CC(C)NC(=O)[C@@H]1CCCCN1	19410649	SRKFCNUXNCUCMZ-QMMMGPOBSA-N	170.256	0.653	0	40	ACAB	
CC[C@@H](C)[C@@H](N)C(=O)NC(C)C	19474061	VCUPSOZUSVGUIK-HTQZYQBOSA-N	172.272	0.884	0	40	ACAB	
O[C@H]1CCCC[C@@H]1N1CCOCC1	34161436	VRWZNEVHNNIRKP-UWVGGRQHSA-N	185.267	0.622	0	40	ACAB	
CCOC(=O)[C@@H](N)c1cccc(O)c1	34268709	UROAXDAUPFMYOQ-VIFPVBQESA-N	195.218	0.955	0	40	ACAB	in-vitro
NCC(=O)NCc1cccc(Cl)c1	35121112	FGLWYXAWOZYGIB-UHFFFAOYSA-N	198.653	0.915	0	40	ACAB	
C[C@@H](CN)Oc1ccccn1	35287227	CGMFSXWWICXGTN-ZETCQYMHSA-N	152.197	0.808	0	40	ACAB	
Nc1ccc(NCCO)c(C(=O)O)c1	39084261	ZTDFTFNLLOVWRZ-UHFFFAOYSA-N	196.206	0.371	0	40	ACAB	
CCOC(=O)C1=CCCO1	39087404	BIYJMHBVSUMWGX-UHFFFAOYSA-N	142.154	0.854	0	40	ACAB	
Cc1noc2[nH]c(=O)cc(O)c12	39113249	NODOGPNHOKMMNY-UHFFFAOYSA-N	166.136	0.530	0	40	ACAB	
O=c1[nH]c2ccc(F)c(F)c2c(=O)o1	78214722	SZHJPDLTSDHBSV-UHFFFAOYSA-N	199.112	0.760	0	40	ACAB	
COc1cc(C(=O)O)cc(N)c1O	78496449	YBLOPJCGAMGGRY-UHFFFAOYSA-N	183.163	0.681	0	40	ACAB	
O=C(O)[C@H]1CCC2(CC2)N1	84304484	LQUHGXCDHRASRF-RXMQYKEDSA-N	141.170	0.356	0	40	ACAB	
O=C(O)Cc1ncncc1Cl	95830830	UJTDYOKMEQEMDQ-UHFFFAOYSA-N	172.571	0.757	0	40	ACAB	in-vitro
CC(=O)c1ccc(CO)nc1	96105096	LYQJXIHZZFQJQZ-UHFFFAOYSA-N	151.165	0.777	0	40	ACAB	
NC[C@@H]1CCCCN1Cc1cc[nH]n1	96523623	IMKAELZOMFBZOW-JTQLQIEISA-N	194.282	0.723	0	40	ACAB	
C1C[C@@H]2ONC[C@H]2C1	96526787	OZYYDDJMGFFTGA-RITPCOANSA-N	113.160	0.690	0	40	ACAB	
Cc1cnc(Cl)nc1CN	98181609	SVPDEWHTCZBCLJ-UHFFFAOYSA-N	157.604	0.897	0	40	ACAB	
Cn1nc(Cl)cc1C=O	103167351	FXOGXCXWXNBDKJ-UHFFFAOYSA-N	144.561	0.886	0	40	ACAB	
O=Cc1nncn1C1CC1	107323948	AZNXERIJHYHENT-UHFFFAOYSA-N	137.142	0.426	0	40	ACAB	
C1CO[C@@H](CN2C[C@@H]3C[C@@H]2CN3)C1	217682844	UDWMVQYZLYOPNH-IVZWLZJFSA-N	182.267	0.212	0	40	ACAB	
COC(=O)[C@H](C)n1cc(CF)nn1	225808485	BLJWAGOCBNOTIP-YFKPBYRVSA-N	187.174	0.482	0	40	ACAB	
O=[S@]1Cc2cn[nH]c2C1	242687753	UUXZHVAMANDAPE-VIFPVBQESA-N	142.183	0.172	0	40	ACAB	
CC1(C)CO[C@@H]([C@H](O)CN)C1	256052347	MYWXWOWJNFJFCE-RNFRBKRXSA-N	159.229	0.121	0	40	ACAB	
O=C1[C@H]2CC[C@H]1[C@H]1C=C[C@H]2O1	257373067	FHOHBNNKNDJQNB-RULNZFCNSA-N	150.177	0.919	0	40	ACAB	
CCCN1C(=O)C[C@@H](C(=O)O)[C@@H]1C	259397356	MBUUPPMGKNEOOA-NKWVEPMBSA-N	185.223	0.718	0	40	ACAB	
N[C@@H]1CC[C@H]2OCCO[C@H]2C1	307183083	OYBLNJLLNFLKQY-PRJMDXOYSA-N	157.213	0.282	0	40	ACAB	
NC(=S)[C@@H]1CCc2n[nH]cc2C1	575423545	GGXFOQDOSPHEOP-RXMQYKEDSA-N	181.264	0.801	0	40	ACAB	
CC[C@@]1(C)SC(N)=NN1C(C)=O	366486	QGIHERZYTKZKLL-SSDOTTSWSA-N	187.268	0.938	0	40	ACAB	
CC[C@@]1(C)OC(=O)NC1=O	1656327	MGHNWMRNFGYJKE-ZCFIWIBFSA-N	143.142	0.422	0	40	ACAB	world
C[C@](N)(C(=O)O)C1CCCC1	1708346	VGCQXKMLMVNSPM-MRVPVSSYSA-N	157.213	0.979	0	40	ACAB	
NC(=O)C(=O)Nc1ccccc1F	3072950	OERIKRAITKEXRH-UHFFFAOYSA-N	182.154	0.250	0	40	ACAB	
CNC(=S)N(N)c1ccccc1	5566383	HKVXECWFBMCLEF-UHFFFAOYSA-N	181.264	0.871	0	40	ACAB	
CCCCCNc1cn[nH]c(=O)n1	7996393	KEDARMRMLGNHQK-UHFFFAOYSA-N	182.227	0.767	0	40	ACAB	
O=Cc1ccncc1C(=O)O	11919539	IZBZXXIISIPCHN-UHFFFAOYSA-N	151.121	0.592	0	40	ACAB	in-vitro
Cc1cc(O)nn2cnnc12	15938945	FIRVTVFDFAMKQW-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
Nc1ncc(C2CC2)cn1	18854779	HQAJFNDGWUPAHT-UHFFFAOYSA-N	135.170	0.936	0	40	ACAB	
NCCc1ccon1	20417451	GJHDTCHKZVZFHR-UHFFFAOYSA-N	112.132	0.176	0	40	ACAB	in-vitro
NCCc1nnc2n1CCCCC2	20439272	DDBDAGJRFYTMCK-UHFFFAOYSA-N	180.255	0.506	0	40	ACAB	in-vitro
C1C[C@@H](C2CC2)N1	20443066	GILJSMPCYLZEMT-LURJTMIESA-N	97.161	0.758	0	40	ACAB	
NNC1=NCCCCC1	33685532	ZCFIBBHEABFENN-UHFFFAOYSA-N	127.191	0.422	0	40	ACAB	
COC(=O)CC(=O)[C@H](C)F	33961411	BJCYJUJNPDUPIA-BYPYZUCNSA-N	148.133	0.477	0	40	ACAB	
CN(C)CCNC[C@H]1CCCOC1	38045957	RZASSNIUWLASCF-SNVBAGLBSA-N	186.299	0.564	0	40	ACAB	
Nc1ccc2cncnc2n1	39052874	SZWAMIJZBXMYDW-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	
CNCc1ccc(CO)cc1	40544132	XZRBKRJYOUSBMI-UHFFFAOYSA-N	151.209	0.898	0	40	ACAB	
CCN(CCO)C[C@H]1CCCCN1	42783447	KKGBQFHAVFIYRD-SNVBAGLBSA-N	186.299	0.443	0	40	ACAB	
COCCO[C@@H]1CCCC[C@@H]1O	44222220	SDIOEJIZHVIWKM-DTWKUNHWSA-N	174.240	0.953	0	40	ACAB	
O=C(O)[C@H]1CCCn2ccnc21	47845036	YPBZAIDTVYRGIL-LURJTMIESA-N	166.180	0.845	0	40	ACAB	in-vitro
NCC(=O)NC1Cc2ccccc2C1	49538589	UWPTYLJSWCCUFZ-UHFFFAOYSA-N	190.246	0.229	0	40	ACAB	
Cn1ccnc1N1CCC[C@@H](N)C1	50606872	FUDUQFLCSOOKNQ-MRVPVSSYSA-N	180.255	0.348	0	40	ACAB	
O=C(C[C@H]1CCCNC1)NC1CC1	54305477	QCWJMAPGSFNCBX-MRVPVSSYSA-N	182.267	0.655	0	40	ACAB	
CC(C)NC(=O)c1ccnn1C	64556343	DZJPCZYLXLSBFZ-UHFFFAOYSA-N	167.212	0.558	0	40	ACAB	
CCOC(=O)CC(=O)[C@@H]1CCCCN1	71654831	SFWRZXVUPVPBRO-QMMMGPOBSA-N	199.250	0.651	0	40	ACAB	
CC(C)n1nnc(C(=O)O)c1N	72221063	VKEVKPAWCUYKAX-UHFFFAOYSA-N	170.172	0.139	0	40	ACAB	
CCCNC1CC(C(=O)O)C1	74942216	RNFKXTRZRIAKPQ-UHFFFAOYSA-N	157.213	0.849	0	40	ACAB	
OCCc1cn2cccnc2n1	75761027	XURIMTZPPOXJBJ-UHFFFAOYSA-N	163.180	0.264	0	40	ACAB	
Nc1ccnn1C1CC1	75843762	WWXOWIKXBOZBIB-UHFFFAOYSA-N	123.159	0.800	0	40	ACAB	
C1CC[C@]2(CCOC2)NC1	82409925	IADNZIFMDRMXPF-MRVPVSSYSA-N	141.214	0.919	0	40	ACAB	
NCc1cnccc1N1CCOCC1	83141977	MHYFUIBTOIKCKM-UHFFFAOYSA-N	193.250	0.377	0	40	ACAB	
C[C@H]1NCCC[C@H]1CO	84237481	DAAYDZZFCLQTFA-RQJHMYQMSA-N	129.203	0.367	0	40	ACAB	in-vitro
CC(C)(N)C(F)F	87688187	SYTBFGGNMOJFEU-UHFFFAOYSA-N	109.119	0.989	0	40	ACAB	in-vitro
NCc1ncccc1C=O	95079079	OHXBJEGARIYNDB-UHFFFAOYSA-N	136.154	0.353	0	40	ACAB	
NC(=O)Cc1ccc2c(c1)CCO2	95836340	BJCDMWDHQRPQAE-UHFFFAOYSA-N	177.203	0.649	0	40	ACAB	
COC(=O)C1[C@@H]2CC[C@@H]1CNC2	101787951	IISXRNXZCJZRMT-RNFRBKRXSA-N	169.224	0.405	0	40	ACAB	
CCn1nc(C(=O)O)cc1C(=O)O	142284651	BWQQOEKKEZSEGO-UHFFFAOYSA-N	184.151	0.299	0	40	ACAB	
Cc1cc(N)ncc1[C@H]1CNC(=O)C1	199782240	QXIGESXYAPAOOP-SSDOTTSWSA-N	191.234	0.576	0	40	ACAB	
Cc1nn(CCCCO)cc1N	217692907	CRUJDXUWAAKQIH-UHFFFAOYSA-N	169.228	0.546	0	40	ACAB	
CN(C)C(=O)[C@@H]1C[C@@H]2CC(=O)[C@@H]1C2	225504548	LABKFAMZIOXOAP-BWZBUEFSSA-N	181.235	0.690	0	40	ACAB	
O[C@H]1COC2(CCC2)C1	606241894	MOPMSOKOYUCNMC-ZCFIWIBFSA-N	128.171	0.690	0	40	ACAB	
COc1cc(C)c(N)c(OC)n1	1775965458	VFWBTZXRWYZPAE-UHFFFAOYSA-N	168.196	0.989	0	40	ACAB	
COc1cc(C)nc(N(C)C(C)=O)n1	494520	GTHFIEFOTRNHIU-UHFFFAOYSA-N	195.222	0.776	0	40	ACAB	
C[C@@H]1CN(C)C[C@@H](C)C1=O	1296023	QSEAGQPIZOIBLN-RNFRBKRXSA-N	141.214	0.773	0	40	ACAB	
CC[C@H](C)[C@H](N)P(=O)(O)O	1707649	NOQKPEWLSMCOFU-CRCLSJGQSA-N	167.145	0.495	0	40	ACAB	
NCc1cccc(N2CCOCC2)c1	4272180	RVNBOLIRQOSAAX-UHFFFAOYSA-N	192.262	0.982	0	40	ACAB	in-vitro
NCC1=CSC2=NCCCN12	11757513	VOBPQLHBOFJXQA-UHFFFAOYSA-N	169.253	0.595	0	40	ACAB	
COCCO[C@@H]1CCCC[C@@H]1N	19385412	JOZSAZCGWGBUCD-DTWKUNHWSA-N	173.256	0.919	0	40	ACAB	
NC(=O)C[C@H](N)c1ccccc1	19470851	LWTUSLSPLDBOBT-QMMMGPOBSA-N	164.208	0.562	0	40	ACAB	
OCc1nnn2c1CCCC2	24565374	XOBXSZMVFDYRBL-UHFFFAOYSA-N	153.185	0.107	0	40	ACAB	
Cc1ccc2c(=O)[nH]c(=O)oc2c1	26893350	HQUVXRFXGBZDNB-UHFFFAOYSA-N	177.159	0.790	0	40	ACAB	
CN(C)CCc1cnc(N)s1	26972615	SNJSEBXVQAYSBI-UHFFFAOYSA-N	171.269	0.829	0	40	ACAB	
C[C@@H](N)CCCCC(=O)O	34111248	NWMZFMZOYYFQKQ-ZCFIWIBFSA-N	145.202	0.979	0	40	ACAB	in-vitro
CC(C)C(=O)N(C)C1CCNCC1	36283050	HRTAAAVPCAFZGB-UHFFFAOYSA-N	184.283	0.853	0	40	ACAB	
CC(C)[C@@H]1C[C@]1(N)C(=O)O	39083152	GFIRYOYQBKQVOL-CAHLUQPWSA-N	143.186	0.444	0	40	ACAB	
C[C@@H](Oc1ccccn1)C(=O)O	59825976	INLOHHUITHYIOO-ZCFIWIBFSA-N	167.164	0.934	0	40	ACAB	
CCN(CC)C(C)(C)[C@@H](CN)CO	72210348	OLAHKPYSZSLQJB-VIFPVBQESA-N	188.315	0.674	0	40	ACAB	
CC[C@H](N)COCCCC(=O)O	74496782	ULCFNWUUBBYIBR-ZETCQYMHSA-N	175.228	0.605	0	40	ACAB	
COc1cc(N2CC[C@H](O)C2)ncn1	79438922	SRRBFBVDEVTJOA-ZETCQYMHSA-N	195.222	0.056	0	40	ACAB	
CC(C)(C)c1nc(CO)n[nH]1	85384026	FNJVGTWHZQLSHQ-UHFFFAOYSA-N	155.201	0.595	0	40	ACAB	in-vitro
Cc1cc(CO)nn1CCF	95093820	YMRVBSYEGUYWPG-UHFFFAOYSA-N	158.176	0.653	0	40	ACAB	
O[C@H]1C[C@H](F)C1	103530552	GSESEWCACAKURA-ZXZARUISSA-N	90.097	0.479	0	40	ACAB	
NN[C@H]1CCCc2ccncc21	104564589	XWVQAWDWSJZGMI-VIFPVBQESA-N	163.224	0.922	0	40	ACAB	
N[C@H](CC(=O)O)Cc1ccccc1O	139974742	ZKANBJVAOHCAIH-QMMMGPOBSA-N	195.218	0.737	0	40	ACAB	
CS(=O)(=O)[C@@H]1CC[C@H](CN)C1	216588928	YDTZTKIVSHQLTI-NKWVEPMBSA-N	177.269	0.158	0	40	ACAB	
C[C@H](CN)CO[C@H]1CCOC1	218825358	AXYBOBUCKDJMRN-SFYZADRCSA-N	159.229	0.387	0	40	ACAB	
N=C(N)C1CC(F)(F)C1	258435450	DNVXNPQWTNCPRN-UHFFFAOYSA-N	134.129	0.968	0	40	ACAB	
C[C@H]1CN([C@@H]2CC[C@H]2O)C[C@@H](C)O1	307623659	QTLMMBKPFMRYCL-UTINFBMNSA-N	185.267	0.619	0	40	ACAB	
CCOCc1ccnn1C	408716664	PKXNMBBYAFGTBV-UHFFFAOYSA-N	140.186	0.957	0	40	ACAB	
Cc1cncc(OC[C@@H]2CCO2)n1	1889071891	DAUWCJLAEJFQPN-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
CN(C)C(=O)OCOC(=O)N(C)C	1617790	QERHPSLHPVIYLU-UHFFFAOYSA-N	190.199	0.340	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H]1C(=O)O	1721562	DLSMGFKPSMYVFW-CRCLSJGQSA-N	158.153	0.270	0	40	ACAB	in-vitro
O=C1C=CC(=O)N1C[C@H]1CCCO1	3276923	KEEFROKGKCHIAM-SSDOTTSWSA-N	181.191	0.090	0	40	ACAB	
C[C@H]1CNC(C)(C)[C@H](O)C1	4343786	FRFZTZXIGRVZMF-RNFRBKRXSA-N	143.230	0.755	0	40	ACAB	
CCCN(N=O)C(=N)N[N+](=O)[O-]	4522798	PVVCHFOAZOVDRK-UHFFFAOYSA-N	175.148	0.096	0	40	ACAB	in-vitro
CCS(=O)(=O)NC1CC1	6048734	ZLDNEQSZADTPOP-UHFFFAOYSA-N	149.215	0.088	0	40	ACAB	
CC[C@@](C)(O)CN	11755847	LHYVEOGDJNQNEW-RXMQYKEDSA-N	103.165	0.106	0	40	ACAB	in-vitro
CN1CCn2ccc3nc(O)nc1c32	12661387	RLBABUJEVKYWJS-UHFFFAOYSA-N	190.206	0.587	0	40	ACAB	biogenic
O=C(O)/C=C(/F)C(=O)O	13507293	OISKHJXTRQPMQT-OWOJBTEDSA-N	134.062	0.009	0	40	ACAB	
O=C(O)Cc1c[nH]c(=S)[nH]c1=O	20156318	ZAJCWIFLJSMGCC-UHFFFAOYSA-N	186.192	0.060	0	40	ACAB	
CC(C)[C@@H](C(=O)O)N1C(=O)C=CC1=O	22167572	AEDBVOJCMIDZOT-QMMMGPOBSA-N	197.190	0.021	0	40	ACAB	in-vitro
CCOC(=O)C[C@]1(C)NCCS1	31959326	RAWRTSJLYLJMPZ-MRVPVSSYSA-N	189.280	0.992	0	40	ACAB	
C[C@@H]1COC(C)(C)CN1	32005354	PTLYPPYIFLTLSU-ZCFIWIBFSA-N	129.203	0.773	0	40	ACAB	
N[C@H]1CCCO1	33358749	KQOATKAFTRNONV-SCSAIBSYSA-N	87.122	0.082	0	40	ACAB	
CC(=O)N/C(C)=C/C(=O)O	33708076	PLLYFWYZRUTJTK-ONEGZZNKSA-N	143.142	0.111	0	40	ACAB	
NC1C[C@@H]2CC[C@H](C1)N2	34090920	ZERCTXGMBRAWQP-DGUCWDHESA-N	126.203	0.228	0	40	ACAB	
CN1CCOc2ccc(N)cc2C1=O	34320353	OMCBVJJIAIYUML-UHFFFAOYSA-N	192.218	0.733	0	40	ACAB	
CC(=O)[C@@H]1CCN(C)C1=O	34463252	FNRBNSZXDRIQCZ-LURJTMIESA-N	141.170	0.054	0	40	ACAB	
C[C@H](CN)Oc1ccccn1	35287228	CGMFSXWWICXGTN-SSDOTTSWSA-N	152.197	0.808	0	40	ACAB	
CC[C@@H](C)[C@H](N)CN	35676914	RZPLEXWIJYXQKX-PHDIDXHHSA-N	116.208	0.319	0	40	ACAB	
O=C(O)[C@]12C[C@H]1CCCN2	36436759	CTEJCUWWERYECB-VDTYLAMSSA-N	141.170	0.213	0	40	ACAB	
O[C@@H]1CCC[C@@H]1NC[C@@H]1CCCO1	37489895	ICCJZPSGUDQGLT-LPEHRKFASA-N	185.267	0.668	0	40	ACAB	
COc1ccc(CNCCN)cc1	38973127	HLPULSAZZOMPES-UHFFFAOYSA-N	180.251	0.744	0	40	ACAB	
O=C(O)[C@]1(F)CCCNC1	39065962	KSIRIZKXXISPRE-LURJTMIESA-N	147.149	0.163	0	40	ACAB	
Cc1ccsc1[C@H](N)C(N)=O	41673418	QIENIEYASRFEBF-YFKPBYRVSA-N	170.237	0.542	0	40	ACAB	
c1ccc2c(C3=NCCN3)n[nH]c2c1	47843912	GGHWNKILOXEEOE-UHFFFAOYSA-N	186.218	0.913	0	40	ACAB	
O[C@H]1CCCC[C@H]1NC1CCNCC1	52001659	UNARILAXECBSHT-MNOVXSKESA-N	198.310	0.632	0	40	ACAB	
CC1=C[C@@H]2C(=O)NC=N[C@H]2S1	66323393	YTFKDBYDGNHOSM-VDTYLAMSSA-N	168.221	0.737	0	40	ACAB	
C[C@@H]1NCCC(=O)[C@H]1C	75522545	CIKSHUIGAPJETQ-WDSKDSINSA-N	127.187	0.573	0	40	ACAB	
O=C(O)C1=CCC=C(C(=O)O)O1	77312688	GCWNVFIZNRZKKL-UHFFFAOYSA-N	170.120	0.344	0	40	ACAB	in-vitro
CN1CCC(C[C@H](N)C(=O)O)CC1	82392153	XJJWNQGYMTZXFS-QMMMGPOBSA-N	186.255	0.130	0	40	ACAB	in-vitro
Cc1cc(CN)cc(=O)[nH]1	82837185	GTEDHOOMFFIPAF-UHFFFAOYSA-N	138.170	0.142	0	40	ACAB	
Cn1nnc2ccc(C(=O)O)nc21	84311294	MHSLZJOFEOGRFS-UHFFFAOYSA-N	178.151	0.062	0	40	ACAB	
CC[C@@H]1[C@H](C(=O)O)CC(=O)N1CC	84345902	OYCROGFBILPTDO-RNFRBKRXSA-N	185.223	0.718	0	40	ACAB	
FCCN1CC[C@]12CCCNC2	96078030	ZIPSAPUHGQJTGI-VIFPVBQESA-N	172.247	0.784	0	40	ACAB	
NC(=O)c1ccccc1CCC(=O)O	98210067	NPFASVOXDYMQKM-UHFFFAOYSA-N	193.202	0.803	0	40	ACAB	in-vitro
Oc1cnc(N2CCOCC2)c(F)c1	142560234	VKTNQCKCTXIPHV-UHFFFAOYSA-N	198.197	0.763	0	40	ACAB	
CC[C@@H]1C[C@@H](C(N)=O)CCN1	215332324	FEQBRJPKPRATAZ-NKWVEPMBSA-N	156.229	0.250	0	40	ACAB	
CC(=O)N1C[C@@H]2C[C@H]1CC[C@@H]2O	225797339	LBGXVTSSIXTWTH-YIZRAAEISA-N	169.224	0.378	0	40	ACAB	
COC(=O)[C@H](CO)n1cccc1	226032101	OIPXAMLFTNJIOA-ZETCQYMHSA-N	169.180	0.195	0	40	ACAB	
CC(C)OC(=O)c1cn(C)nn1	306456553	UADBXPUSNVTSMW-UHFFFAOYSA-N	169.184	0.380	0	40	ACAB	
O=C(O)Cc1cc(O)c(C(=O)O)[nH]1	575435702	HVQUPBWZOYIDAT-UHFFFAOYSA-N	185.135	0.046	0	40	ACAB	
OCc1cc(F)n[nH]1	575441089	WBJODPSVZUTQCI-UHFFFAOYSA-N	116.095	0.041	0	40	ACAB	
CCOC(=O)[C@@H]1C=NCCS1	575447525	SXVXWXLLLRKSTK-LURJTMIESA-N	173.237	0.736	0	40	ACAB	
C1=NCCNCCC=NCCNCC1	713753621	NNNIUGMTSHUJHB-UHFFFAOYSA-N	196.298	0.101	0	40	ACAB	
CS(=O)(=O)N[C@@H]1CC12CCC2	721216919	NURCYRJZUVDDAX-ZCFIWIBFSA-N	175.253	0.478	0	40	ACAB	
C1CNCC[C@]2(C1)CCN2	953069971	JHPXWGULYHYZOY-MRVPVSSYSA-N	140.230	0.492	0	40	ACAB	
CC[n+]1ccccc1N	124384	NRLXPVZIUXKQNM-UHFFFAOYSA-O	123.179	0.576	0	40	ACAB	
CN(C)c1cc[n+](C)cc1	335001	GJVSYYDNVIVXCK-UHFFFAOYSA-N	137.206	0.577	0	40	ACAB	
C[C@@H](O)[C@H]1CCCNC1	1706732	DIIJLQSRNWMPCC-RQJHMYQMSA-N	129.203	0.367	0	40	ACAB	
NC(=O)N1CCC[C@H]2CCC[C@@H](O)[C@H]21	5029363	AHNPFTBRIMHNNG-HLTSFMKQSA-N	198.266	0.691	0	40	ACAB	
O=C1OC[C@@H]2C=CC[C@@H](C(=O)O)[C@@H]12	5083259	OHHBJKDDGFPHQB-XVMARJQXSA-N	182.175	0.436	0	40	ACAB	
Cc1cccn2c(N)nnc12	8616243	YUSBOEQSJFYXBL-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
Cc1ccc(CNC(=O)CN)cc1	11956662	NRUUHTYYNJGCQQ-UHFFFAOYSA-N	178.235	0.570	0	40	ACAB	
NC(=S)NCCc1ccccn1	12359972	LDLXTZMRWVQZJV-UHFFFAOYSA-N	181.264	0.457	0	40	ACAB	in-vitro
Cc1ccnn1CCC(N)=S	12394422	STXYJLSVRKYTMO-UHFFFAOYSA-N	169.253	0.868	0	40	ACAB	
Nc1cc(C(=O)O)cc2n[nH]cc12	14983705	SJKLPWJKFWGTCT-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	in-vitro
CCOC(=O)c1sc(N)nc1O	17146600	NXHMKBKVEUWEGM-UHFFFAOYSA-N	188.208	0.608	0	40	ACAB	
CC(=O)NCC(C)(C)C(=O)O	17550799	MUGGYLDPNUJPRL-UHFFFAOYSA-N	159.185	0.233	0	40	ACAB	in-vitro
c1nnc([C@H]2CCCNC2)o1	19676453	CUZDRVAZVXAEMK-LURJTMIESA-N	153.185	0.537	0	40	ACAB	in-vitro
Cn1cccc1[C@@H](N)CC(=O)O	20520751	BPSVUPTYMNDSTR-LURJTMIESA-N	168.196	0.500	0	40	ACAB	
COC(=O)C[C@]1(O)CN2CCC1CC2	21987017	YKBWECLSUPRXOG-JTQLQIEISA-N	199.250	0.006	0	40	ACAB	
Cc1ncc(C(=O)O)c(C)c1N	23587009	ILHWJHBFUIKYHV-UHFFFAOYSA-N	166.180	0.979	0	40	ACAB	
c1cnn(CCn2cccn2)c1	34245918	WMKDUMFUQLWMMI-UHFFFAOYSA-N	162.196	0.780	0	40	ACAB	
C[C@@H](CC(=O)O)N1CCCCC1=O	36981643	AOJXLWLOLXBHKZ-ZETCQYMHSA-N	185.223	0.862	0	40	ACAB	in-vitro
C[C@H](N)C[C@@H]1CCCO1	37466618	ZBYJKUGXJVDDGE-BQBZGAKWSA-N	129.203	0.903	0	40	ACAB	in-vitro
COC(=O)[C@]1(N)C[C@@H]1C(C)C	39057949	WUSFTPRVCOZISP-SVRRBLITSA-N	157.213	0.533	0	40	ACAB	
C[C@]1(CN)CCCC[C@@H]1O	40537846	QLYKVUZCAZHWAG-JGVFFNPUSA-N	143.230	0.886	0	40	ACAB	in-vitro
N[C@@H](CCO)c1ccco1	44197893	UCEDMXFZQPQWEQ-LURJTMIESA-N	141.170	0.662	0	40	ACAB	in-vitro
CC[C@H]1CN(C)C[C@@H]1N	60250294	BUMPPBOTOYSNPL-BQBZGAKWSA-N	128.219	0.285	0	40	ACAB	
CNCc1nc(C(F)(F)F)no1	66324313	ZQTUIJDDWMATEM-UHFFFAOYSA-N	181.117	0.808	0	40	ACAB	in-vitro
CCCOc1ccc(C(N)=O)cn1	70453838	GNLSARRUAMAMKA-UHFFFAOYSA-N	180.207	0.969	0	40	ACAB	
CN(C)C(=O)NC1CCOCC1	71405495	LIBLABXPCGOERC-UHFFFAOYSA-N	172.228	0.437	0	40	ACAB	
Cn1cc(N)c(C(=O)NCC2CC2)n1	83744730	YSDYZCAPNVMEAI-UHFFFAOYSA-N	194.238	0.142	0	40	ACAB	
COC(=O)/C=C/c1cnn(C)c1	84819090	RFUOSGKQKNFRGH-ONEGZZNKSA-N	166.180	0.606	0	40	ACAB	
O=C1CCc2c(ncnc2C(=O)O)N1	91302098	SHTIADNOHQSYQQ-UHFFFAOYSA-N	193.162	0.060	0	40	ACAB	
Cc1cncc(N)c1C(=O)O	95768958	CUYOBEKTFJWXAB-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	in-vitro
CCOC(=O)c1cc(OC)cnc1N	95931469	VZUZIPKUCLBVEZ-UHFFFAOYSA-N	196.206	0.849	0	40	ACAB	
FC[C@H]1CNC[C@H](CF)O1	96028939	LWWWYQKBWBKQMP-WDSKDSINSA-N	151.156	0.282	0	40	ACAB	
COC(=O)C1=C[C@H]2CC[C@H]1O2	136621339	LRKZEQOMYNEBSC-IYSWYEEDSA-N	154.165	0.647	0	40	ACAB	
CC(C)[C@@H](N)Cn1ccnn1	169726486	UAASKDIQYJCLMG-ZETCQYMHSA-N	154.217	0.261	0	40	ACAB	
Nc1cccc(N2CC(C(=O)O)C2)c1	199612457	LYSZKDWJSJTCFW-UHFFFAOYSA-N	192.218	0.790	0	40	ACAB	
C[C@]12C[C@H](O)C[C@@H](C1)C(=O)N2	225797515	NSKNRBKEAHNQAJ-SHYZEUOFSA-N	155.197	0.036	0	40	ACAB	
CCn1ncc(CN)c1F	238856164	VEMCPAZGYLFABU-UHFFFAOYSA-N	143.165	0.501	0	40	ACAB	
CN[C@@H]1COC2(CCC2)C1	575507226	KQRFUEXNLHTBLA-ZETCQYMHSA-N	141.214	0.917	0	40	ACAB	
CNC(=O)N1C[C@@H](C)[C@H](CCN)C1	723891688	PDFWNZVTPARUPJ-HTQZYQBOSA-N	185.271	0.243	0	40	ACAB	
COc1cnc(-n2ccnc2)nc1	1954860231	XDBFQOXTFSRVHJ-UHFFFAOYSA-N	176.179	0.671	0	40	ACAB	
Cc1sc2ncn(N)c(=N)c2c1C	110190	IMHMKIGEJBIXFR-UHFFFAOYSA-N	194.263	0.908	0	40	ACAB	
Nn1nnnc1-c1ccccc1	1564374	NWOANCZCVIUCTG-UHFFFAOYSA-N	161.168	0.054	0	40	ACAB	
CCNC[C@H](C)C(=O)OC	1621723	ZMGSTHPWYHINIC-LURJTMIESA-N	145.202	0.405	0	40	ACAB	in-vitro
CC1=NN(C2=NCCS2)C(=O)C1	4089832	CSOFHWHOUFZJSX-UHFFFAOYSA-N	183.236	0.697	0	40	ACAB	
CCCCOC(=O)[C@H](O)CF	5552672	RBBWJRYTJUGTFY-ZCFIWIBFSA-N	164.176	0.660	0	40	ACAB	
CCC[C@H](C(=O)O)n1cnnn1	6677766	NRJPIUHZDFFIPQ-RXMQYKEDSA-N	170.172	0.099	0	40	ACAB	
CCCn1ccc(C(N)=O)n1	12397179	LCIHEQWPCHHAMY-UHFFFAOYSA-N	153.185	0.392	0	40	ACAB	
N[C@H](CC(=O)O)c1nccs1	13357763	RYXFYJOVBFTPTP-SCSAIBSYSA-N	172.209	0.618	0	40	ACAB	in-vitro
O=C(NCC1CC1)[C@@H]1CSCN1	19427935	SGGSCDOUTLTJJM-ZETCQYMHSA-N	186.280	0.175	0	40	ACAB	in-vitro
CCNC(=O)C[C@@H]1CCCCN1	20597479	DXSIWZMPELQDJX-QMMMGPOBSA-N	170.256	0.655	0	40	ACAB	in-vitro
Sc1cc(N2CCOCC2)ncn1	26440839	YRLVOUADGSLLRT-UHFFFAOYSA-N	197.263	0.602	0	40	ACAB	
COC(=O)[C@H]1OC1(C)C	33944484	NAQGOYHXFOHGHQ-SCSAIBSYSA-N	130.143	0.337	0	40	ACAB	
CNC[C@@H](C)N(C)C(C)=O	33966014	SHPTWGJLOZXGFQ-ZCFIWIBFSA-N	144.218	0.073	0	40	ACAB	
Nc1cccc(N(CCO)CCO)c1	34278802	MQMMMSDSVNOFJM-UHFFFAOYSA-N	196.250	0.060	0	40	ACAB	
OCc1ccc(O)c(Cl)n1	34545680	NQELPILICRHYOE-UHFFFAOYSA-N	159.572	0.933	0	40	ACAB	in-vitro
CN(C)Cc1ccc(C(N)=O)cc1N	37272765	UGHUFQTXEZGDKQ-UHFFFAOYSA-N	193.250	0.429	0	40	ACAB	in-vitro
C[C@H]1CCCC[C@]1(N)CO	38124442	URNONLWPYLPJGZ-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	
NC[C@@H]1CC[C@@H]1C(=O)O	39253823	PXJMGVYQAJBQJF-WHFBIAKZSA-N	129.159	0.056	0	40	ACAB	
COc1cc([C@@H](N)C(=O)O)ccc1F	74236497	PQVZMCQAHWIISN-MRVPVSSYSA-N	199.181	0.919	0	40	ACAB	
Nc1noc(-c2ccoc2)n1	82538924	RUYVXCLJDZJMTB-UHFFFAOYSA-N	151.125	0.912	0	40	ACAB	in-vitro
O=Cc1ccc(OCCO)nc1	83141877	JKVDEQIUVMTXNC-UHFFFAOYSA-N	167.164	0.265	0	40	ACAB	in-vitro
COCCn1cc([C@H](N)C2CC2)cn1	95093955	HIWNAEITTIOYDM-SNVBAGLBSA-N	195.266	0.939	0	40	ACAB	
CN[C@H]1CCc2c1cnn2C	95098088	TURIWXOKGPVDNI-ZETCQYMHSA-N	151.213	0.627	0	40	ACAB	
COC(=O)c1cn(C(C)C)nc1N	95836884	LRIBTPFJSCYDGM-UHFFFAOYSA-N	183.211	0.833	0	40	ACAB	
CCOC(=O)[C@@]1(C)CNC(=O)C1	95882079	NJRIEKJYVVFYSS-MRVPVSSYSA-N	171.196	0.076	0	40	ACAB	in-vitro
O[C@@H]1CCNC[C@H]1C(F)(F)F	96509888	CDIYUKFVPHWMAF-RFZPGFLSSA-N	169.146	0.519	0	40	ACAB	
O=CC(=O)c1cncs1	98175578	UVMWYDALNVIVGU-UHFFFAOYSA-N	141.151	0.525	0	40	ACAB	
C[C@@]12O[C@]3(O)[C@H]4[C@H]5C[C@H]([C@@H]6[C@H]5[C@@H]3[C@@H]61)[C@H]42	102968388	PENAUTLHAQSFJP-IWNOGDPFSA-N	190.242	0.852	0	40	ACAB	
OCCN1CCC(F)(F)CC1	116281548	FIOGEOHNBIXNID-UHFFFAOYSA-N	165.183	0.710	0	40	ACAB	
CC(=O)[C@@]1(C)CN[C@@H](C(=O)O)C1	218904665	BWJNXEJAXQFBOE-HTRCEHHLSA-N	171.196	0.028	0	40	ACAB	
CC[C@H]1CN[C@@H](CCN)C1	225751574	XSNSDFMWDHFAQK-SFYZADRCSA-N	142.246	0.723	0	40	ACAB	
NCCn1ccc(C(F)F)n1	238850609	BYZNKJMDYSNJBH-UHFFFAOYSA-N	161.155	0.779	0	40	ACAB	
F[C@@H]1COC[C@H]1Nc1cnccn1	585298634	YGXWSAMUNRNFHL-RNFRBKRXSA-N	183.186	0.625	0	40	ACAB	
O=C(O)C1(NO)CCCCC1	392935	SNEGRERRLGQPGA-UHFFFAOYSA-N	159.185	0.753	0	40	ACAB	
CC[C@H](C(C)=O)C(=O)O	2037831	JWDSCUIQYJUHHM-RXMQYKEDSA-N	130.143	0.686	0	40	ACAB	in-vitro
NCCNC(=O)Cc1ccc(O)cc1	2143887	PJQUCXNOHVNHIJ-UHFFFAOYSA-N	194.234	0.010	0	40	ACAB	
CC(=O)[C@H]1CCC(=O)N1C(C)=O	5712807	XHYQSLAIRFZQAS-SSDOTTSWSA-N	169.180	0.113	0	40	ACAB	
O=C1CC[C@H]2CO[C@@H]1O2	6658081	WHIRALQRTSITMI-UJURSFKZSA-N	128.127	0.091	0	40	ACAB	
Cc1cc2c(c(N)n1)C(=N)OC2	9239550	RNRYMRIGGGYPPX-UHFFFAOYSA-N	163.180	0.828	0	40	ACAB	
CNC[C@H](C)OCCCOC	14628651	SMDYZCOYLAQLDD-QMMMGPOBSA-N	161.245	0.647	0	40	ACAB	
COC(C)(C)[C@H]1CCCN1N	19168364	IPFWMHRLLPDMCC-SSDOTTSWSA-N	158.245	0.750	0	40	ACAB	
NCc1ccc(OCCN2CC2)nc1	20357688	SZWKFJRUYQHALE-UHFFFAOYSA-N	193.250	0.235	0	40	ACAB	
C1C[C@H]2C[C@H]2CN1	20418018	MZFQJBMXUXJUHF-WDSKDSINSA-N	97.161	0.616	0	40	ACAB	in-vitro
Cn1cccc1[C@@H](O)CN	21949088	YPEDCPNXDIGKFP-ZETCQYMHSA-N	140.186	0.017	0	40	ACAB	in-vitro
Cc1oncc1C(=O)N[C@H](C)C(=O)O	21954902	YSYLFZOZFKUSCO-SCSAIBSYSA-N	198.178	0.186	0	40	ACAB	in-vitro
CCC(CC)[C@H]1NC(=O)NC1=O	22065704	VZJBLSZIXFZMPD-ZCFIWIBFSA-N	170.212	0.631	0	40	ACAB	in-vitro
COC(=O)CC(=O)C(F)F	31176442	OHTZSGZMMOMLKA-UHFFFAOYSA-N	152.096	0.384	0	40	ACAB	
O=c1cc(O)c2ncccc2[nH]1	32201554	HQYPFQDZOGVWCZ-UHFFFAOYSA-N	162.148	0.629	0	40	ACAB	in-vitro
NCc1ccccc1-n1cnnn1	38312367	KAPGCSIVXSTJOS-UHFFFAOYSA-N	175.195	0.121	0	40	ACAB	in-vitro
OC[C@@H]1CNC[C@H]1c1ccccc1	39597571	MMDOXIYRYUVGPQ-QWRGUYRKSA-N	177.247	0.982	0	40	ACAB	
N[C@@H](c1ccccc1)c1nc[nH]n1	42040958	JZYNFNZPGIODPL-QMMMGPOBSA-N	174.207	0.853	0	40	ACAB	in-vitro
CN(C)CC1(CN)CC1	49804409	QOJIQNDDIYNVJK-UHFFFAOYSA-N	128.219	0.287	0	40	ACAB	
CCOC(=O)C(F)(F)[C@@H](O)CC	53278457	ZSYORKWIMLXNSC-YFKPBYRVSA-N	182.166	0.956	0	40	ACAB	
Cc1ccc(CN(C)[C@H](C)C(N)=O)o1	57407041	RTYLHEYDVYGCJA-MRVPVSSYSA-N	196.250	0.894	0	40	ACAB	
CCCCNCc1cnc(N)nc1	62717357	FAKIIPSBBPUSJX-UHFFFAOYSA-N	180.255	0.949	0	40	ACAB	
COc1ccc(C[C@](C)(N)CO)cc1	70820401	FNUMSYUSWLPIJJ-NSHDSACASA-N	195.262	0.947	0	40	ACAB	
CNCc1cnc(O)c(C)c1	72222726	VHKKYUMHEANKKN-UHFFFAOYSA-N	152.197	0.815	0	40	ACAB	
CC(C)C[C@H]1CC(=O)N1	72481873	PKZNKDUMWADENF-LURJTMIESA-N	127.187	0.921	0	40	ACAB	
C[C@@H]1C[C@H](N2CCNCC2)CCN1C	73655587	GLOYJXHVEIKBSG-GHMZBOCLSA-N	197.326	0.374	0	40	ACAB	
NCc1nc2ccc(N)cc2o1	75844957	IXZMPAVGNGTXEZ-UHFFFAOYSA-N	163.180	0.869	0	40	ACAB	
C[C@H](N)C1(C)OCCO1	82164064	IXDJNJHGOQUYCG-YFKPBYRVSA-N	131.175	0.097	0	40	ACAB	in-vitro
C1CC[C@@]2(CCOC2)NC1	82409923	IADNZIFMDRMXPF-QMMMGPOBSA-N	141.214	0.919	0	40	ACAB	
C[C@H](CC(=O)O)c1cnn(C)c1	82853574	YJSJARAPVZKFMR-ZCFIWIBFSA-N	168.196	0.998	0	40	ACAB	
COCCC1(C)CNC1	86395277	RHYUMMIDDAMJDK-UHFFFAOYSA-N	129.203	0.632	0	40	ACAB	in-vitro
O=C(O)[C@H](F)[C@H]1CCOC1	88157909	NBQWHWHXEDVJIW-CRCLSJGQSA-N	148.133	0.446	0	40	ACAB	
O=C(O)[C@@]1(C2CC2)CCCN1	96509608	XNFHHGCNPHOQGW-QMMMGPOBSA-N	155.197	0.603	0	40	ACAB	
CCS(=O)(=O)[C@@H]1CCC[C@H]1O	96526895	RSDIZOKPNJVLFA-RNFRBKRXSA-N	178.253	0.335	0	40	ACAB	
Nc1ncccc1-c1nnco1	114752884	WXHUTGNEPROUKK-UHFFFAOYSA-N	162.152	0.714	0	40	ACAB	
Nc1ccc([C@@H]2CNC(=O)C2)nc1	199781300	DCYKSVZSKJPCAN-LURJTMIESA-N	177.207	0.267	0	40	ACAB	
CCC(=O)N1C[C@H]2[C@H](CN)[C@H]2C1	253378204	ZPVJVPKNUJQJCX-WHUPJOBBSA-N	168.240	0.060	0	40	ACAB	
Cn1ncc2c1C[C@H](C(=O)O)CCC2	575423966	IGMQFTWJWDIQSM-SSDOTTSWSA-N	194.234	1.000	0	40	ACAB	
CN(c1cnccn1)[C@H]1COC[C@@H]1F	585297116	VXEQKVYWBSMHCG-YUMQZZPRSA-N	197.213	0.650	0	40	ACAB	
NC[C@@]12CCOC[C@@H]1C2	606301522	HTRVELNUSIKIDU-BQBZGAKWSA-N	127.187	0.372	0	40	ACAB	
O=C(O)C1=C2CC[C@H](O2)[C@@H]1C(=O)O	1560404581	JLTPTNYXQAMQBM-UCORVYFPSA-N	184.147	0.219	0	40	ACAB	
CCOc1nnc(C)o1	1569444	BNKYAYHQGDYBKS-UHFFFAOYSA-N	128.131	0.777	0	40	ACAB	
CCCCCOC(=O)NCCO	1686351	NVXQKGYKQTXVCL-UHFFFAOYSA-N	175.228	0.895	0	40	ACAB	
CCOC(=O)CCN(C)C	1698907	IZMJWGJGVGRWBW-UHFFFAOYSA-N	145.202	0.501	0	40	ACAB	in-vitro
O[C@H]1CC[C@H]2C[C@@H]1CC[C@@H]2O	1783052	ZAFAKOTZLSQTTI-JBDRJPRFSA-N	156.225	0.918	0	40	ACAB	
COc1ccc([C@@H](N)C(=O)O)cc1F	3676835	BPKLMQYFJHGPQW-MRVPVSSYSA-N	199.181	0.919	0	40	ACAB	in-vitro
N=C(N)Sc1cc[n+]([O-])cc1	5426193	CFMYIEFCXQCBDW-UHFFFAOYSA-N	169.209	0.306	0	40	ACAB	
OCCNC1CCCC1	12357200	DWEWXGZAFBYSSR-UHFFFAOYSA-N	129.203	0.511	0	40	ACAB	in-vitro
CC(=O)N1CCc2nc(N)sc2C1	16890397	FNPABBLKLMLVLD-UHFFFAOYSA-N	197.263	0.630	0	40	ACAB	
CCCn1cc(N)ccc1=O	19271059	RILIXEARZBBUON-UHFFFAOYSA-N	152.197	0.841	0	40	ACAB	in-vitro
OCCNCC(F)(F)F	20070382	RYMMYJLSBIHSDT-UHFFFAOYSA-N	143.108	0.131	0	40	ACAB	in-vitro
Cn1ccnc1[C@H]1CCCN1	20418091	JKAHTWBETQEAAS-SSDOTTSWSA-N	151.213	0.845	0	40	ACAB	in-vitro
Nc1ccc(-n2cnnn2)c(Cl)c1	22141540	BFVLBGZNTWAWMN-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
NC(=O)[C@@H]1CC[C@H]2NCCC[C@@H]2C1	22213938	SUWKBFYOTJPEHX-IWSPIJDZSA-N	182.267	0.640	0	40	ACAB	
CC(C)c1cc(=O)n(CC(=O)O)cn1	26420321	RQQSJBPHOUPLRF-UHFFFAOYSA-N	196.206	0.451	0	40	ACAB	
N[C@H](CC(=O)O)C1CCOCC1	26896401	LGOBVYUKERSQGZ-SSDOTTSWSA-N	173.212	0.215	0	40	ACAB	
CNC[C@H](O)c1cccnc1	32005701	ZMNPYUZBXUXOLC-QMMMGPOBSA-N	152.197	0.334	0	40	ACAB	
N[C@H]1CC[C@@H](C(F)(F)F)NC1=O	32628954	VJRHPNDTTZGATG-IMJSIDKUSA-N	182.145	0.155	0	40	ACAB	
O=C1NCCN1Cc1cccnc1	34376177	NIRRQAZKFGNFGA-UHFFFAOYSA-N	177.207	0.607	0	40	ACAB	in-vitro
C[S@](=O)CCCCN	34408319	FRRCFKLOPJSLMF-MRVPVSSYSA-N	135.232	0.104	0	40	ACAB	in-vitro
Cn1cc(-c2cc(CO)on2)cn1	35655638	LFKXWBPGRBEOBO-UHFFFAOYSA-N	179.179	0.567	0	40	ACAB	
CCc1ccc(-n2cnnn2)cc1N	37757294	YYGHUCUMAZPNPL-UHFFFAOYSA-N	189.222	0.807	0	40	ACAB	
C=CC(=O)N[C@@H](C)CN1CCCC1=O	37790385	MZMZZWRWQRWSRD-QMMMGPOBSA-N	196.250	0.300	0	40	ACAB	
O=C1O[C@@H](F)[C@@H](F)O1	38462353	DSMUTQTWFHVVGQ-XIXRPRMCSA-N	124.042	0.744	0	40	ACAB	in-vitro
COC(=O)c1cc(N)c2n[nH]nc2c1	39083760	PHWAOVQCNKCEEO-UHFFFAOYSA-N	192.178	0.327	0	40	ACAB	
CC[C@]1(C)O[C@H]1C(=O)OC	39340081	HTSLJNQJVVFIQA-FSPLSTOPSA-N	144.170	0.727	0	40	ACAB	
CC(C)Nc1ncc(N)cn1	40455217	STLLEJOVMFLUGJ-UHFFFAOYSA-N	152.201	0.879	0	40	ACAB	
CN[C@@H](CN)c1ccccc1OC	50269802	IXIUVARGGRQZPJ-VIFPVBQESA-N	180.251	0.914	0	40	ACAB	
CC(C)C[C@H](O)[C@@H](C)N	57935231	AJGWEVDJSFFEDY-RQJHMYQMSA-N	131.219	0.741	0	40	ACAB	
O=C(O)c1cnc(OCC2CC2)cn1	70582549	UTKCEOFCDHLKRM-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	in-vitro
c1ccc(CN[C@H]2CCOC2)nc1	70964095	ACZWPJLTWZFNIP-JTQLQIEISA-N	178.235	0.960	0	40	ACAB	
NCCCNc1ncccc1N	71976807	CKOBCIKFBSCYAH-UHFFFAOYSA-N	166.228	0.425	0	40	ACAB	
CNCc1cnc(N)c(C)c1	72222053	ZIJSQAUYNCOZRT-UHFFFAOYSA-N	151.213	0.692	0	40	ACAB	
Cc1nccnc1O[C@@H]1CCNC1	72411096	UPDKPJQHXZEPRR-MRVPVSSYSA-N	179.223	0.526	0	40	ACAB	
NC[C@@H](O)CC1CCCC1	76576237	MMIQOTAHDNEFNX-QMMMGPOBSA-N	143.230	0.886	0	40	ACAB	
NC(=O)[C@H]1CCCCS1	82707725	SWNOTRQEQCOECX-RXMQYKEDSA-N	145.227	0.757	0	40	ACAB	in-vitro
O=C(O)[C@@H]1COCCN1CC1CCC1	83877313	UOQRADHYXAIETM-VIFPVBQESA-N	199.250	0.572	0	40	ACAB	
C/C=C1\CCNC1	84425824	JXJYVPWTUATFSL-QHHAFSJGSA-N	97.161	0.926	0	40	ACAB	
COCCc1cnc(C)[nH]c1=O	85396636	LGKNNDSYSBIQJY-UHFFFAOYSA-N	168.196	0.267	0	40	ACAB	
Clc1cc(-n2cnnn2)ccn1	90397499	BVBFXHVFXKMANR-UHFFFAOYSA-N	181.586	0.711	0	40	ACAB	
CC1(C)[C@@H](C(=O)O)NCC1(F)F	95743192	QCZKOTNOMJEJGC-SCSAIBSYSA-N	179.166	0.704	0	40	ACAB	
CN(C)c1noc(C2CCNCC2)n1	95883441	STXBTTYNIARXAD-UHFFFAOYSA-N	196.254	0.603	0	40	ACAB	in-vitro
N[C@@H]1CCCN(C2=NCCS2)C1	96516574	GFXQNLZWIRRTLY-SSDOTTSWSA-N	185.296	0.512	0	40	ACAB	
N[C@@H]1/C=C/[C@H](N)CCCC1	104098233	KWMOBHIVYJNNQM-QVEUVULFSA-N	140.230	0.771	0	40	ACAB	
Cn1[nH]c2cc(C(=O)O)ccc2c1=O	167267790	WLVOVUGXWQEERM-UHFFFAOYSA-N	192.174	0.565	0	40	ACAB	
CN1C[C@H](N)[C@H](c2ccco2)C1	216435681	DAFADGMRUAPRMG-SFYZADRCSA-N	166.224	0.636	0	40	ACAB	
CCOCCNc1ccncc1CN	217525350	FMMCRBCXDLKGSN-UHFFFAOYSA-N	195.266	0.989	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]1Cc1cncnc1	217825117	ZUFJMGRIVNUPEN-YUMQZZPRSA-N	178.191	0.740	0	40	ACAB	
COCCc1ncc(CCN)s1	218360152	SMHLBWQWSNHFGH-UHFFFAOYSA-N	186.280	0.833	0	40	ACAB	
CN1CC[C@@H]2NCCC[C@H]21	250582313	GESUDRQFGPKYSI-JGVFFNPUSA-N	140.230	0.443	0	40	ACAB	
CSc1ccc(C(=O)O)c[n+]1C	335032	BUSBDPZJXLWBNH-UHFFFAOYSA-O	184.240	0.931	0	40	ACAB	
COCC(=O)NCc1ccccc1	362817	VLAPGEODGZEQPC-UHFFFAOYSA-N	179.219	0.949	0	40	ACAB	
N[C@H](C(=O)O)[C@H]1C=CCC1	1582332	KFVUAKHYONEENV-WDSKDSINSA-N	141.170	0.365	0	40	ACAB	
CC[C@@H](O)[C@H](C)CO	1591813	SPXWGAHNKXLXAP-PHDIDXHHSA-N	118.176	0.386	0	40	ACAB	in-vitro
COC(=O)c1c(O)cccc1C=O	1596257	WDYYLHVXCSRDRG-UHFFFAOYSA-N	180.159	0.991	0	40	ACAB	
OCCO[C@@H]1CCCC[C@H]1O	1696947	KMZBOOYQYOGGFG-HTQZYQBOSA-N	160.213	0.299	0	40	ACAB	
CC(C)N1CC[C@@H]1CO	1722213	IPBIHRCLFOORQI-SSDOTTSWSA-N	129.203	0.461	0	40	ACAB	
N[C@H]1CCCCC[C@@H]1CO	2525330	VMTDISKAQUTKLX-SFYZADRCSA-N	143.230	0.886	0	40	ACAB	in-vitro
C[C@H]1[C@@H](O)CCN(C)[C@@H]1C	2570295	RKKHEISNQPMYEF-PRJMDXOYSA-N	143.230	0.707	0	40	ACAB	
CC[C@H](O)[C@@H](C)O	3172314	XLMFDCKSFJWJTP-UHNVWZDZSA-N	104.149	0.138	0	40	ACAB	in-vitro
CCC/C(=C\C(=O)O)C(=O)O	4536687	CCKSYUMJLIMSQK-SNAWJCMRSA-N	158.153	0.882	0	40	ACAB	
CCCCNC(=O)NC(N)=O	5419717	QMGKCLMOOWKQMM-UHFFFAOYSA-N	159.189	0.164	0	40	ACAB	
O=C1CCC(=O)N1C(=O)c1ccco1	5581013	ZPEVMCJVIYENPD-UHFFFAOYSA-N	193.158	0.569	0	40	ACAB	
O=C1NC(=O)[C@]2(c3ccccc3)C[C@H]12	6116357	GBKKVNBNBVUCIV-KCJUWKMLSA-N	187.198	0.601	0	40	ACAB	
NC(=O)c1nc(-c2ccncc2)no1	12390235	MQBDDTUXYLDOFG-UHFFFAOYSA-N	190.162	0.231	0	40	ACAB	
CCNC[C@H]1CCCN1C	22073398	ADIPLQWTEHRACR-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
N[C@@H]1CCN(Cc2ccco2)C1	22942166	NDBQKBSFBNCIPI-MRVPVSSYSA-N	166.224	0.813	0	40	ACAB	
CC1=C(C)CNC1	34108548	MNCSOJLNXISMOS-UHFFFAOYSA-N	97.161	0.926	0	40	ACAB	
C[C@](O)(C(=O)O)C(F)F	34364407	IGCQAJNFEBAMJJ-SCSAIBSYSA-N	140.085	0.087	0	40	ACAB	
C[C@@]1(O)CCCOC1	34482118	JUQXHRNZEMUHEI-ZCFIWIBFSA-N	116.160	0.548	0	40	ACAB	in-vitro
CCC[C@@H](N)CN(C)C	36873587	VGKLIKFNHJTOTJ-SSDOTTSWSA-N	130.235	0.675	0	40	ACAB	
NCC(=O)NCCC1CCCC1	37740065	MAPTWODTYQSFMD-UHFFFAOYSA-N	170.256	0.642	0	40	ACAB	
N[C@@H]1CCN(C(=O)C(F)(F)F)C1	39054959	ZTUXUCVZUZQGGS-SCSAIBSYSA-N	182.145	0.108	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H]2CCC[C@@H]2N1	39058721	VMJPPYUFINHOCR-FXQIFTODSA-N	169.224	0.992	0	40	ACAB	
O=C(N[C@@H]1CCNC1)c1cccs1	52093113	LRTJFIIYMAJSMK-SSDOTTSWSA-N	196.275	0.840	0	40	ACAB	
CCCNC(=O)[C@@]1(C)CCCNC1	62851642	USEBETUYVXLDPL-JTQLQIEISA-N	184.283	0.902	0	40	ACAB	
CCOC(=O)c1c(N)cnn1C	72209593	DWMHSYJNGCJAQY-UHFFFAOYSA-N	169.184	0.179	0	40	ACAB	
O[C@H]1CNC[C@H]1Cc1ccncc1	76602672	AJESPZGFZKCROB-ZJUUUORDSA-N	178.235	0.204	0	40	ACAB	
CNCc1nccnc1Cl	79438465	UKMUNQRCKSTBGL-UHFFFAOYSA-N	157.604	0.849	0	40	ACAB	
CC1CC(CNC(N)=S)C1	85392701	DBOPMIPQANLKMX-UHFFFAOYSA-N	158.270	0.866	0	40	ACAB	
Cn1nccc1[C@H](O)C1CCNCC1	87650317	RSTXDYWIDMAHHE-SNVBAGLBSA-N	195.266	0.453	0	40	ACAB	in-vitro
NCC1CCN(CCF)CC1	87774525	LKVQQHAYTDWZSH-UHFFFAOYSA-N	160.236	0.627	0	40	ACAB	
Brc1cncc2ncnn12	88613751	ZGVWVYMGLBYAKU-UHFFFAOYSA-N	199.011	0.887	0	40	ACAB	in-vitro
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO	100079387	QGMMKSUHQMVLRO-DKXJUACHSA-N	141.214	0.352	0	40	ACAB	in-vitro
Cc1cnn2c(O)ccnc12	100134082	MWTHIZGULDLRON-UHFFFAOYSA-N	149.153	0.743	0	40	ACAB	
O[C@@H]1[C@@H]2[C@H]3[C@@H](O)[C@H]4[C@H]1[C@H]1C[C@@H]4[C@@H]3[C@H]21	100817727	RQPANVDSQXLBNR-AAVPUAGASA-N	178.231	0.096	0	40	ACAB	
CC(=O)c1c[nH]n(C)c1=N	101130606	WZGVZTXIJONALC-UHFFFAOYSA-N	139.158	0.035	0	40	ACAB	
N[C@H]1[C@H]2OCCC[C@@H]21	101425368	HEOZZUBPQNUUPG-PBXRRBTRSA-N	113.160	0.123	0	40	ACAB	in-vitro
N[C@H](Cc1cc(C2CC2)on1)C(=O)O	107186506	CUUBVTCTVTZHCY-SSDOTTSWSA-N	196.206	0.506	0	40	ACAB	
Cc1ncon1	112993940	FZAXBPZVVJOFKX-UHFFFAOYSA-N	84.078	0.378	0	40	ACAB	
OC[C@H]1CCOC[C@@H]1F	211681010	SPFZJBOFKUZIMQ-RITPCOANSA-N	134.150	0.353	0	40	ACAB	
Cn1cc(C(=O)[C@H]2C[C@H]2C(=O)O)cn1	217827267	VDYHGRRPYAHNNK-NKWVEPMBSA-N	194.190	0.324	0	40	ACAB	
CC(=O)[C@@H]1CN(C)CC(C)(C)O1	242701704	WLHAYCLEKNWGET-QMMMGPOBSA-N	171.240	0.685	0	40	ACAB	
Oc1cncc(OC2COC2)c1	252481744	CRFPRNVEPGHSTK-UHFFFAOYSA-N	167.164	0.565	0	40	ACAB	
C1CC1N[C@@H]1CN2CC[C@H]1C2	256052114	LYRWGXYLUUFJQI-IONNQARKSA-N	152.241	0.443	0	40	ACAB	
CC(=O)N[C@@]1(C(=O)O)CC12CCCC2	256053824	TUXALILEFPLFOW-SNVBAGLBSA-N	197.234	0.910	0	40	ACAB	
CC(C)OC(=O)CCC(=O)O	1850405	RGMSBDCQLRJNSH-UHFFFAOYSA-N	160.169	0.803	0	40	ACAB	biogenic
CCCCN(N=O)C(=N)N[N+](=O)[O-]	4430180	FJNCPBNCTRDXFB-UHFFFAOYSA-N	189.175	0.486	0	40	ACAB	
S=C(S)NN1CCOCC1	5134286	AELJUOLUTZKBIA-UHFFFAOYSA-N	178.282	0.038	0	40	ACAB	
C=Cn1nnc(NC(=O)C(C)(C)C)n1	10119593	IQAHLKYIPGMRAV-UHFFFAOYSA-N	195.226	0.758	0	40	ACAB	
Nc1nc(N)sc(=S)n1	18182268	WNRBYKQZZRSEDI-UHFFFAOYSA-N	160.227	0.432	0	40	ACAB	
NNCCc1cccc(F)c1	19398558	AQSMCGBZLIQROZ-UHFFFAOYSA-N	154.188	0.832	0	40	ACAB	
CCC(=O)N1CCC[C@H]1C(=O)N(C)C	32853840	RNZNFQNOEYBCEP-QMMMGPOBSA-N	198.266	0.476	0	40	ACAB	
C[C@H]1CNCCN1C(=O)c1ccco1	34076323	ICJBMXSDFQGXKZ-QMMMGPOBSA-N	194.234	0.714	0	40	ACAB	
Nc1ccc2c(n1)CCNC2	35176881	ZRQZNYOLOXKRCI-UHFFFAOYSA-N	149.197	0.310	0	40	ACAB	in-vitro
NC[C@H](N)c1cccc(F)c1	35677089	BJBRECRPMUHDDE-QMMMGPOBSA-N	154.188	0.784	0	40	ACAB	
O=C(O)CCCCOn1ccnc1	36382113	JULAFOKTTRWDGR-UHFFFAOYSA-N	184.195	0.567	0	40	ACAB	
OCc1cncnc1Cl	39052246	UJIZLQSZQFWIGA-UHFFFAOYSA-N	144.561	0.622	0	40	ACAB	in-vitro
CCCNC(=O)/C=C/c1cnn(C)c1	39969557	ZCXQIPCOVUNSGL-SNAWJCMRSA-N	193.250	0.960	0	40	ACAB	
Cc1cc(C(=O)O)c2c(O)n[nH]c2n1	47843689	AXXOAESAQCCXAU-UHFFFAOYSA-N	193.162	0.670	0	40	ACAB	in-vitro
N[C@@H]1CC[C@](O)(C(F)(F)F)C1	57218926	AYCCOAABGNCNAQ-RFZPGFLSSA-N	169.146	0.791	0	40	ACAB	in-vitro
CC(C)(C)NC(=O)[C@H]1CCNC1	62112003	NPMMYZKMAZLWMF-ZETCQYMHSA-N	170.256	0.511	0	40	ACAB	
Cc1ccc(CN)c(=O)n1C	62198840	JCSKKGLIARCELD-UHFFFAOYSA-N	152.197	0.152	0	40	ACAB	in-vitro
COCCCn1ccc(=O)c(O)c1C	62318095	FXEIHTGCNRLOMO-UHFFFAOYSA-N	197.234	0.899	0	40	ACAB	
COc1ccc([C@@H](CN)CO)cc1	66325604	AIUMLVPEWKKZIZ-VIFPVBQESA-N	181.235	0.730	0	40	ACAB	
O=C(Cn1cncn1)C1CC1	68897819	SLKDCPYGPROWEC-UHFFFAOYSA-N	151.169	0.257	0	40	ACAB	in-vitro
OCc1ccn(CC(F)(F)F)n1	72209449	BBEOXYIIWAUVSW-UHFFFAOYSA-N	180.129	0.938	0	40	ACAB	in-vitro
CC(=O)N1CCN[C@H]2CCCC[C@H]21	72210174	JMDUCUUJJMQSSP-VHSXEESVSA-N	182.267	0.749	0	40	ACAB	
COC(=O)c1c[nH]c(=O)cc1C	72223750	BKSGNTPBLHYHOI-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
O=c1ccc2c([nH]1)CC2	72230855	RKUCIBQEXPPLPC-UHFFFAOYSA-N	121.139	0.474	0	40	ACAB	in-vitro
CC(C)(C)C[C@H](N)[C@@]1(O)CCOC1	74278672	KKAHOMUELLTKBH-WCBMZHEXSA-N	187.283	0.901	0	40	ACAB	
CC(C)NC(=O)c1ccno1	74713479	PPKPUKDCLXFXCJ-UHFFFAOYSA-N	154.169	0.813	0	40	ACAB	
O[C@@H]1CCN(c2cccnc2)C1	76594857	JODCYFSRILIGHF-SECBINFHSA-N	164.208	0.653	0	40	ACAB	
CCc1c[nH]c(C=O)n1	82320766	BYFFEYKNQDHJJS-UHFFFAOYSA-N	124.143	0.785	0	40	ACAB	in-vitro
c1noc2c1CCNC2	82411565	BFFIACPYUHJBDJ-UHFFFAOYSA-N	124.143	0.320	0	40	ACAB	
Cc1[nH]nc(CN)c1C	82522251	KWIVLMWFSGZLFF-UHFFFAOYSA-N	125.175	0.485	0	40	ACAB	
Cc1nc2cc(C(=O)O)cnc2[nH]1	82529407	XFDGADJKFGIQGE-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	in-vitro
Nc1ccc2c(c1)nnn2CC(=O)O	84326022	YAGAQMDFSOWRJL-UHFFFAOYSA-N	192.178	0.098	0	40	ACAB	
C[C@@]1(C(=O)O)CCCC[C@@H]1N	90225739	OPHAWIHKXMLLCV-POYBYMJQSA-N	157.213	0.979	0	40	ACAB	in-vitro
CC(C)CC(=O)C=O	100363257	OPIPDUFGXKXYLW-UHFFFAOYSA-N	114.144	0.801	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@H]1[C@H]2CC(=O)O	100477527	WYGVKCMTVYWSCK-KVPKETBZSA-N	169.224	0.835	0	40	ACAB	
CO[C@H]1CCCC[C@@H]1NN	104567841	PMAQRYZQTSYBCT-BQBZGAKWSA-N	144.218	0.407	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H]2NCC[C@@H]2C1	107129583	NVFNCIZYUNIPTE-HLTSFMKQSA-N	183.251	0.938	0	40	ACAB	
O=C(O)C1(C(=O)O)CC(F)C1	145096168	KGZZIACAWYUJGO-UHFFFAOYSA-N	162.116	0.274	0	40	ACAB	
Cn1nc(C(=O)O)c2ccc(N)cc21	214624712	IHBUOWODJBUEDN-UHFFFAOYSA-N	191.190	0.854	0	40	ACAB	
C[C@H]1CCNC[C@H]1C(=O)NC1CC1	217679533	SIVKZNSHOZHLHS-IONNQARKSA-N	182.267	0.511	0	40	ACAB	
NC[C@@H]1[C@@H]2CC[C@@H]1C[C@@H]2O	217897291	ZOWGYSSQUAALKE-KVPKETBZSA-N	141.214	0.352	0	40	ACAB	
C[C@@H]1CN=C(c2ccncc2)N1	230461389	VREMEUZHECOIEC-SSDOTTSWSA-N	161.208	0.820	0	40	ACAB	
C1CO[C@H](CN2C[C@H]3C[C@H]2CN3)C1	242687290	UDWMVQYZLYOPNH-UTLUCORTSA-N	182.267	0.212	0	40	ACAB	
CCn1ncc(C)c1CNCCO	256050305	DOGSFGSGPQGQEK-UHFFFAOYSA-N	183.255	0.293	0	40	ACAB	
CC[C@@]1(C)C[C@]1(NC(C)=O)C(=O)OC	256051984	LKFJLHACJHFHKV-UWVGGRQHSA-N	199.250	0.854	0	40	ACAB	
CC1(C)CO[C@@H](F)C(=O)N1	953062934	XQTHPBGNOZBJAH-SCSAIBSYSA-N	147.149	0.207	0	40	ACAB	
O[C@H]1COC[C@@H](F)C1	953117240	RIBHMDZHPXMVCM-CRCLSJGQSA-N	120.123	0.106	0	40	ACAB	
O=C1CNC(=O)N1c1ccc(F)cc1	527179	ZPPIVGJCKVCGBK-UHFFFAOYSA-N	194.165	0.882	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@H](C)O	1712688	XTJWSVJLAUEUCQ-RITPCOANSA-N	145.202	0.282	0	40	ACAB	
COc1cnc(C)nc1N(C)C	2584158	UZPIUZBIVPVOKR-UHFFFAOYSA-N	167.212	0.860	0	40	ACAB	
CC(=O)C[C@H](C)N	3013070	PKFKYVFWCVEVCQ-BYPYZUCNSA-N	101.149	0.313	0	40	ACAB	in-vitro
Nc1nc2nonc2nc1Cl	3121914	FROWCIZOWJECDC-UHFFFAOYSA-N	171.547	0.248	0	40	ACAB	
CCOC(=O)[C@H](C)OC(C)=O	5575470	BCHOKJRLDTXCSF-YFKPBYRVSA-N	160.169	0.501	0	40	ACAB	
CCCCNc1nc(=O)cn[nH]1	8739399	MPUIFNWGFNZZNS-UHFFFAOYSA-N	168.200	0.377	0	40	ACAB	
O=c1[nH][nH]c(=S)n1C1CC1	9509515	VOYLTNHAWCUHPY-UHFFFAOYSA-N	157.198	0.569	0	40	ACAB	
CCn1ccc(COCC(=O)O)n1	12398862	KDIXEKKBOLBLSI-UHFFFAOYSA-N	184.195	0.504	0	40	ACAB	
O=C1CC(=O)N2CCCC[C@H]12	12650854	PQHMWZAXLPCICQ-ZCFIWIBFSA-N	153.181	0.340	0	40	ACAB	
NC(=S)Cn1cccn1	19437392	HTDGZXPSIFMQPX-UHFFFAOYSA-N	141.199	0.169	0	40	ACAB	in-vitro
CC1CCN(C[C@@H](O)CN)CC1	19685112	YGYKZDYJRMQTLF-VIFPVBQESA-N	172.272	0.038	0	40	ACAB	in-vitro
NC[C@]1(O)CCc2ccccc21	19727338	STXJWRAZXHJWQO-SNVBAGLBSA-N	163.220	0.779	0	40	ACAB	in-vitro
N[C@@H](CCc1cccnc1)C(=O)O	21984214	DKDFDEKVGHBVIX-QMMMGPOBSA-N	180.207	0.426	0	40	ACAB	
C1CNC[C@@H](N2CCC2)C1	23891127	YDJSNSJKBMNVAG-QMMMGPOBSA-N	140.230	0.444	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)CSCSC	31947826	STLCDFOOYSQECA-YFKPBYRVSA-N	195.309	0.540	0	40	ACAB	
CN1CCC(C(N)=S)CC1	32005839	MHYXWOIIIZRCAJ-UHFFFAOYSA-N	158.270	0.614	0	40	ACAB	
CCOC(=O)[C@H]1CNCC[C@H]1C	34119839	RHZNGIWPRAAMNE-SFYZADRCSA-N	171.240	0.795	0	40	ACAB	
CC1(C)CN=C(N)C1	34287686	MNNRROMROMAXDR-UHFFFAOYSA-N	112.176	0.774	0	40	ACAB	
CCOC(=O)c1c(CC)n[nH]c1O	34618548	RGVHOSRLNZCYSV-UHFFFAOYSA-N	184.195	0.854	0	40	ACAB	
O=C(O)Cc1ccc(F)nc1	35569958	OOXCOBMQLZESRR-UHFFFAOYSA-N	155.128	0.848	0	40	ACAB	
NC[C@@]1(O)CCc2ccccc2C1	37460403	LUNDWBGKMFHRAO-LLVKDONJSA-N	177.247	0.865	0	40	ACAB	
CN(CCO)c1ccncc1	38809999	KEWPEFNJPOHWTD-UHFFFAOYSA-N	152.197	0.510	0	40	ACAB	
CC(C)n1ncc2c(=O)[nH]cnc21	40926636	XYRVLCQVOLFELO-UHFFFAOYSA-N	178.195	0.701	0	40	ACAB	
OCCCNCC1CCOCC1	52172082	WWCSTSINJWEXSE-UHFFFAOYSA-N	173.256	0.385	0	40	ACAB	
C1CC[C@@H](c2nn[nH]n2)NC1	59809478	OYVXVWHWYZMSOE-YFKPBYRVSA-N	153.189	0.014	0	40	ACAB	in-vitro
NCC1CCN(c2nncs2)CC1	69967274	BLBBLJOYLIRZDN-UHFFFAOYSA-N	198.295	0.713	0	40	ACAB	
CN[C@@]1(CO)CC[C@H](C)C1	70645183	BWVIEJUDHDGMIB-YUMQZZPRSA-N	143.230	0.757	0	40	ACAB	in-vitro
CN1CCC(C(=O)N2CCCC2)CC1	74707289	VNXBMAJAOYPLGV-UHFFFAOYSA-N	196.294	0.951	0	40	ACAB	
O=C(O)CC[C@H]1CCO1	76572759	KRDFWGCVKLXKPE-YFKPBYRVSA-N	130.143	0.640	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@H](F)C1	79036318	JZZXXYACSDVNCG-NTSWFWBYSA-N	161.176	0.107	0	40	ACAB	
c1cn([C@@H]2CCCNC2)nn1	82049763	KGXBEJFERUBKKY-SSDOTTSWSA-N	152.201	0.203	0	40	ACAB	in-vitro
CCOC(=O)N1C[C@@H]2CNC[C@H]2C1	85282908	KTBMEKRSICOQBG-YUMQZZPRSA-N	184.239	0.294	0	40	ACAB	
C[C@H]1[C@H]2CNC[C@H](C2)CN1C	95093780	ZOZTXSUKLSCEGM-XHNCKOQMSA-N	154.257	0.546	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]1c1nc[nH]n1	95532244	OQQKQXMMCZXFCS-WDSKDSINSA-N	181.195	0.471	0	40	ACAB	
COC(=O)[C@H]1Cc2cccc(N)c2O1	95628656	KNRJDTPGYUJTDU-MRVPVSSYSA-N	193.202	0.745	0	40	ACAB	
NC(=O)c1cccc2ccnn12	95635298	PNUWRUPDFQQBRM-UHFFFAOYSA-N	161.164	0.433	0	40	ACAB	in-vitro
COCCn1ccc([C@H](C)N)n1	96524126	NNENHHRKQQORBS-ZETCQYMHSA-N	169.228	0.549	0	40	ACAB	
Cc1cc2c(C(=O)O)ncnc2n1C	97758491	IZIIOZZUYXXPSF-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	
O=C1OC[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	103760419	WOJWXGGCIZZKFQ-RULNZFCNSA-N	150.177	0.982	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H](O)[C@H](F)C1	203608152	JRTSDVREWDXYFF-VPENINKCSA-N	148.133	0.180	0	40	ACAB	
CN1[C@H]2CC[C@H]1C(=O)C2	250611896	MWBFQFIJUURSDS-WDSKDSINSA-N	125.171	0.422	0	40	ACAB	
CCn1nc(C)cc1NN	408715177	XUOWCLBYUNVYID-UHFFFAOYSA-N	140.190	0.497	0	40	ACAB	
CC(=O)Nc1cccc[n+]1C	241479	KGKPMQZHOCKKSU-UHFFFAOYSA-O	151.189	0.470	0	40	ACAB	
C[C@H]1CC(=O)[C@@H](C)CN1	3099909	KZAGJHDAWXVDQX-WDSKDSINSA-N	127.187	0.573	0	40	ACAB	
CS(=O)(=O)NCc1ccccn1	5335881	COZJGYDYFGRADG-UHFFFAOYSA-N	186.236	0.131	0	40	ACAB	in-vitro
CC[C@H]1CNC(=O)C[C@H]1CC(=O)OC	5809771	NEELWIRTFMLGCA-YUMQZZPRSA-N	199.250	0.712	0	40	ACAB	
Cc1cnc2nc(C(=O)O)nn2c1	12397096	JKMCNFGPCAFLOJ-UHFFFAOYSA-N	178.151	0.131	0	40	ACAB	in-vitro
C[C@@H](C(=O)O)n1cc(N)cn1	15936517	NFDVZGYJLGKEQZ-BYPYZUCNSA-N	155.157	0.111	0	40	ACAB	
CS(=O)(=O)[C@@H]1CCC[C@H](N)C1	19421964	AKOGHTLFCULLKV-NKWVEPMBSA-N	177.269	0.301	0	40	ACAB	in-vitro
COc1ccc(NC(=O)[C@@H](C)N)cc1	19508859	OUXHIQKKEDMJOC-SSDOTTSWSA-N	194.234	0.981	0	40	ACAB	
O=C(O)c1[nH]nc2c1C(=O)CCC2	20217906	RBCXINQNJWBBOV-UHFFFAOYSA-N	180.163	0.627	0	40	ACAB	
C1C[C@]23CNC[C@]12COC3	20960043	LLAPRJPLHRPUPR-OCAPTIKFSA-N	139.198	0.386	0	40	ACAB	
COC1(OC)CC[C@H]1O	34454798	AGUUATVSVNTRQD-RXMQYKEDSA-N	132.159	0.130	0	40	ACAB	
O=C1CNC(=O)c2sccc2N1	35307277	XNNDUYCDMJNOMI-UHFFFAOYSA-N	182.204	0.430	0	40	ACAB	in-vitro
CCCc1nc(C)c(C(N)=O)[nH]1	35837164	CINMSJPFNADVRD-UHFFFAOYSA-N	167.212	0.770	0	40	ACAB	
NCC(=O)Nc1cccc(C(=O)O)c1	36047779	PLKGBNFZKJHHPF-UHFFFAOYSA-N	194.190	0.282	0	40	ACAB	
CCCNC(=O)[C@H]1C[C@@H]1C(=O)O	37461260	MFJDMIIPBZYPEZ-WDSKDSINSA-N	171.196	0.233	0	40	ACAB	
C[C@H](N)[C@@H](O)C(C)(C)C	43297052	ATYMCZHXTLXHNA-NTSWFWBYSA-N	131.219	0.741	0	40	ACAB	
O[C@@H]1CCCN(CCn2cccn2)C1	49572740	RHRYLZARNVZMTK-SNVBAGLBSA-N	195.266	0.340	0	40	ACAB	
NC[C@H](CO)c1ccc(F)cc1	66325594	GCXZDTJUOWYBTG-MRVPVSSYSA-N	169.199	0.860	0	40	ACAB	
CC[C@H](N)[C@H]1CCOC1	71790326	BCXBWUCRPJDKOX-BQBZGAKWSA-N	129.203	0.760	0	40	ACAB	in-vitro
Cc1cc(CN)cnc1N(C)C	72222060	AFFLNENZUIRGCB-UHFFFAOYSA-N	165.240	0.915	0	40	ACAB	
Cc1nc(N)ccc1CO	72224118	AKCHPQGGINJKPS-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	
CCOC(=O)Cc1cn[nH]c1	79514566	PBZOICMRSLBUCV-UHFFFAOYSA-N	154.169	0.515	0	40	ACAB	in-vitro
Cn1cc([C@H]2CSCCN2)cn1	82393731	IUFIIULJYKCGLR-MRVPVSSYSA-N	183.280	0.798	0	40	ACAB	in-vitro
CC(C)c1n[nH]cc1CN	82631489	SOMHWZAUGMPKMA-UHFFFAOYSA-N	139.202	0.992	0	40	ACAB	
O=C(O)c1ccc(-n2ccnn2)cc1	82655701	JTHKCLWGWCRWRN-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
COC1(CN)CCC1	85099806	OLARWWJMDKDOIC-UHFFFAOYSA-N	115.176	0.514	0	40	ACAB	in-vitro
CCN[C@@H]1CCC[C@H](N)C1	86401523	YKSQAFCIVANURR-JGVFFNPUSA-N	142.246	0.866	0	40	ACAB	
Cc1nonc1OCCCN	89263554	NBUIBESMMDMPKD-UHFFFAOYSA-N	157.173	0.106	0	40	ACAB	
CO[C@@H]1CNC[C@H](CCC(=O)O)C1	95347932	ALLFEUSEIXVTKM-SFYZADRCSA-N	187.239	0.476	0	40	ACAB	
CCO[C@@H]1C[C@@H](N)[C@@]12CCCO2	95348389	VXTSEPDCQOGHJA-HLTSFMKQSA-N	171.240	0.672	0	40	ACAB	in-vitro
CC(C)c1ccnn1CCN	96527663	QZLKEPSVYXXOIQ-UHFFFAOYSA-N	153.229	0.965	0	40	ACAB	
COC(=O)C(=O)CC(=O)c1ccco1	100003500	LVRDBRKWPFVTRN-UHFFFAOYSA-N	196.158	0.595	0	40	ACAB	in-vitro
O[C@@H]1[C@H](O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	104044591	AYFITXXXKCZALT-MVEQLIQHSA-N	152.193	0.160	0	40	ACAB	
CCN(C)C(=O)NC	104150382	GGYRVEUCCUJDFK-UHFFFAOYSA-N	116.164	0.278	0	40	ACAB	
CN1C[C@H](CN)C(F)(F)C1	197615353	WXZDQIZHBPLQRK-YFKPBYRVSA-N	150.172	0.142	0	40	ACAB	
Nc1cn(C2CC2)nn1	211618810	APQVXCJWAKCUGS-UHFFFAOYSA-N	124.147	0.195	0	40	ACAB	
C[C@H]1CN(C(=N)CO)C[C@@H](C)O1	218745137	IZQPMRVWZGEVDR-KNVOCYPGSA-N	172.228	0.065	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2C[C@H]1CN2	259346241	PGRCTDUIDJPYNE-XVMARJQXSA-N	155.197	0.157	0	40	ACAB	
C[C@@H](CO)NC1CSC1	306486016	VZQZVMNANWXKAG-YFKPBYRVSA-N	147.243	0.072	0	40	ACAB	
C[C@]1(O)CCN(CC2(F)CC2)C1	307724096	XGMMWJAHHKZYRL-QMMMGPOBSA-N	173.231	0.945	0	40	ACAB	
CC(=O)N(C)[C@H]1CCC[C@H]1O	585298651	YTGHUHKPKQHNPQ-JGVFFNPUSA-N	157.213	0.378	0	40	ACAB	
COc1ccc2c(c1)CNC(=O)CO2	616567666	NXHGJPCEOKOGTI-UHFFFAOYSA-N	193.202	0.704	0	40	ACAB	
OC[C@H]1[C@@H]2C[C@H]3NC[C@@H]1[C@H]3C2	950757481	IVYPWVYKYLTMGJ-JTPBWFLFSA-N	153.225	0.223	0	40	ACAB	
C[C@H]1C[C@@H](C(=O)OCN)CCO1	1082173597	LFSHOPAFXSKHOX-BQBZGAKWSA-N	173.212	0.261	0	40	ACAB	
CC1(C)C[C@@H](C(N)=O)C(C)(C)N1O	156922	UXDLYVBMRUIQCX-LURJTMIESA-N	186.255	0.740	0	40	ACAB	in-vitro
CSc1nc(N)cc(N(C)C)n1	330563	ZULDDUZNIUUNKV-UHFFFAOYSA-N	184.268	0.847	0	40	ACAB	
COCCC[C@H](O)CNC(C)C	1705414	FSFAZMPQPPVDQZ-VIFPVBQESA-N	175.272	0.772	0	40	ACAB	
O=C(Nc1nn[nH]n1)c1ccccc1	3082653	PLTCINJSRCMVPL-UHFFFAOYSA-N	189.178	0.452	0	40	ACAB	
O[C@@H]1CO[C@]2(CCCCO2)[C@@H](O)C1	3845444	RFLIXNYJMWZEMM-XHNCKOQMSA-N	188.223	0.025	0	40	ACAB	
NC(=O)N1CCC[C@@H]2CCC[C@@H](O)[C@H]21	5029365	AHNPFTBRIMHNNG-YIZRAAEISA-N	198.266	0.691	0	40	ACAB	
CCOC(=O)[C@H]1C=C1C(C)(C)O	5833547	YWJRVKPZFBEKRF-LURJTMIESA-N	170.208	0.877	0	40	ACAB	
CCN(CCO)c1ccc(N)cn1	19621263	BERSOJVFSIDLOU-UHFFFAOYSA-N	181.239	0.482	0	40	ACAB	
O=C(O)Cn1nnc(-c2ccco2)n1	20281862	UFBBQMVELHQQJM-UHFFFAOYSA-N	194.150	0.018	0	40	ACAB	in-vitro
C[C@@H](NC1CC1)C(=O)N1CCCC1	20299955	KFIMCSCXHINEFY-MRVPVSSYSA-N	182.267	0.749	0	40	ACAB	
O=C(O)[C@H]1CNc2ncccc2O1	20357941	UKEQICPGQJOSKO-ZCFIWIBFSA-N	180.163	0.339	0	40	ACAB	
O=C(O)[C@@H]1CC(c2ccco2)=NO1	20594049	YIIRAFSXBQUNHB-ZETCQYMHSA-N	181.147	0.857	0	40	ACAB	
C[C@H](NCc1cccnc1)C(=O)O	21952449	FXUIIMLZBKKHLE-ZETCQYMHSA-N	180.207	0.644	0	40	ACAB	in-vitro
O=c1[nH]c2c(O)cccc2o1	32190828	SXQYJGZBZLNTLH-UHFFFAOYSA-N	151.121	0.827	0	40	ACAB	
CCCCCN(C)C[C@@H](O)CN	37165492	CNMWYRBQXHSILF-VIFPVBQESA-N	174.288	0.428	0	40	ACAB	
Cc1cc(=O)cc(N(C)C)[nH]1	39123502	VVJAXZNHYKVRJV-UHFFFAOYSA-N	152.197	0.749	0	40	ACAB	
C[C@H]1OC(=O)O[C@@H]1C	39147346	LWLOKSXSAUHTJO-QWWZWVQMSA-N	116.116	0.930	0	40	ACAB	in-vitro
O=S1(=O)CCC2(CCNC2)CC1	51955253	IJLJEBISGITNGH-UHFFFAOYSA-N	189.280	0.175	0	40	ACAB	
CCC(CC)(CN)C(=O)OC	53737987	RXGSWSNTQIPMFS-UHFFFAOYSA-N	159.229	0.925	0	40	ACAB	in-vitro
C[C@](O)(C(=N)N)c1ccccc1	75855848	ZVYWQFCGNWHABY-SECBINFHSA-N	164.208	0.830	0	40	ACAB	in-vitro
CSc1nccnc1CNCCO	79425377	IYPLKDHRJUAONK-UHFFFAOYSA-N	199.279	0.280	0	40	ACAB	
O=[S@@](O)NCc1ccccc1	82132572	IQCVOUPFOSXQGK-UHFFFAOYSA-N	171.221	0.913	0	40	ACAB	
C[C@H]1CC[C@H]1CNCCO	96526530	ASADLXZAHATDMM-YUMQZZPRSA-N	143.230	0.614	0	40	ACAB	
OCCN[C@H]1C[C@H]2CC[C@H]1C2	100275131	HXPVIWHGRGOQSH-CIUDSAMLSA-N	155.241	0.757	0	40	ACAB	in-vitro
Cn1nc([C@@H]2CCCN2)cc1O	100652380	WZXYJMKSPAGAHR-LURJTMIESA-N	167.212	0.550	0	40	ACAB	
COC(=O)[C@@H]1C(=O)Nc2cccnc21	100853675	PVSMCLKUEUJZQS-LURJTMIESA-N	192.174	0.290	0	40	ACAB	
Cn1nc(N)nc1C(C)(C)C	107326304	QBBWNLRMGNXYFL-UHFFFAOYSA-N	154.217	0.695	0	40	ACAB	
O=C1NCNc2ccncc21	145590350	VHKYIBHFIHGULA-UHFFFAOYSA-N	149.153	0.194	0	40	ACAB	
CON(C)C(=O)[C@H]1CCCN(C)C1	200637313	AUONXFUBMGPECT-QMMMGPOBSA-N	186.255	0.348	0	40	ACAB	
C[C@@H]1C[C@H](O)CN1CC1CC1	217872577	ZPFXUVVKSJTCDZ-APPZFPTMSA-N	155.241	0.852	0	40	ACAB	
C[C@H]1C[C@@H]2CNCC[C@@H]2O1	218706004	XPIMHZZYRMKPNT-RNJXMRFFSA-N	141.214	0.773	0	40	ACAB	
CCOC(=O)CCCC[N+](=O)[O-]	219185720	PASGBDZFZXDCMW-UHFFFAOYSA-N	175.184	0.997	0	40	ACAB	
OC[C@@H]1[C@@H]2CCOC[C@@H]21	242687994	VBTCOFGVPGTNNA-XVMARJQXSA-N	128.171	0.261	0	40	ACAB	
O[C@H]1CCCO[C@@H]1C1CCNCC1	306120432	MNCMWTZVSKXVBW-VHSXEESVSA-N	185.267	0.526	0	40	ACAB	
Cn1ccc([C@@H]2C[C@@H]2C(=O)O)n1	307016459	RGWHFGCVORFMCD-RITPCOANSA-N	166.180	0.608	0	40	ACAB	
C[C@H]1CC(O)(C(=O)O)C[C@H](C)N1C	105172	KIIIHZXVQXRPEX-BQBZGAKWSA-N	187.239	0.305	0	40	ACAB	
Cc1cc(SCC(N)=O)ncn1	1286536	AZZWKNAPVLLKFE-UHFFFAOYSA-N	183.236	0.362	0	40	ACAB	
COC(=O)[C@@H](C)NC(=O)c1ccco1	3070361	WNQAJUYLFLETEV-ZCFIWIBFSA-N	197.190	0.571	0	40	ACAB	
CC(C)[C@@H](N)C(=O)N1CCCC1	3203426	IHBAVXVTGLANPI-MRVPVSSYSA-N	170.256	0.592	0	40	ACAB	
O[C@H]1CC[C@@H]2[C@@H]1CC[C@H]2O	18716182	ZAQZPNNBRRVLSI-SOSBWXJGSA-N	142.198	0.528	0	40	ACAB	
NC(=O)c1c(N)sc2c1CCNC2	20216330	RHYVGTRJURYESC-UHFFFAOYSA-N	197.263	0.075	0	40	ACAB	
O=C(O)[C@H]1CC(c2ccncc2)=NO1	20594092	CUKBXDGGWXFWGB-MRVPVSSYSA-N	192.174	0.659	0	40	ACAB	in-vitro
C[C@H]1CN([C@H](C)CN)C[C@@H](C)O1	22920562	RNSSMMIAROTMLD-HLTSFMKQSA-N	172.272	0.443	0	40	ACAB	in-vitro
Nc1ccc2c(c1)ncn2CC(=O)O	26507084	PRJUODYIBRFKFL-UHFFFAOYSA-N	191.190	0.703	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](C)CC1=O	26895530	PMNNPLSKWIHMAT-NTSWFWBYSA-N	156.181	0.775	0	40	ACAB	
O=C(O)[C@@H](O)Cc1ccc(F)cc1	28537220	YZDVNWXOYGTHJO-QMMMGPOBSA-N	184.166	0.814	0	40	ACAB	
Cc1onc(O)c1CN	33798050	NGLUETNBXXHWPG-UHFFFAOYSA-N	128.131	0.147	0	40	ACAB	
CCC(=O)Nc1n[nH]c(SC)n1	34091670	PDLRWQHEDKKVLM-UHFFFAOYSA-N	186.240	0.875	0	40	ACAB	
N[C@@H]1CCC[C@H](CC(=O)O)C1	34156950	BZFFVCNZMXNODA-NKWVEPMBSA-N	157.213	0.979	0	40	ACAB	
CS[C@H](C)[C@H](O)C(=O)O	34413640	CAVZJOVYUUAHAP-DMTCNVIQSA-N	150.199	0.183	0	40	ACAB	
Cc1noc2cn[nH]c(=O)c12	35080194	KIDBUFHUUZWULD-UHFFFAOYSA-N	151.125	0.220	0	40	ACAB	
CN1CCCN([C@@H]2CCC[C@@H]2O)CC1	37489670	LHHBXEOFABPUQJ-MNOVXSKESA-N	198.310	0.537	0	40	ACAB	
Cc1ccsc1CN(C)C(=O)CN	37498072	PTDFLPJHLNDWTJ-UHFFFAOYSA-N	198.291	0.974	0	40	ACAB	
C=CC(=O)N1CCC(CC(N)=O)CC1	37833469	QKISWZGGATZLRB-UHFFFAOYSA-N	196.250	0.286	0	40	ACAB	
C[C@@H]1CCC[C@@H](O)[C@@H]1N	39331245	SODIDXLDSFHMMZ-FSDSQADBSA-N	129.203	0.495	0	40	ACAB	
CC(C)CCNC(=N)N	40827666	UCPZFSWTHROHJP-UHFFFAOYSA-N	129.207	0.516	0	40	ACAB	
Nc1nccc([C@@H]2CCCCN2)n1	43673887	UHUZDDYRARRRRT-ZETCQYMHSA-N	178.239	0.873	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]1/C=C/C(=O)O	44201196	MBHXCQJIOYCTIK-FWDZIHJBSA-N	184.191	0.826	0	40	ACAB	
CCOC(=O)N1CCC[C@@H](CN)C1	44528755	GWJDNJBZAGGGQJ-QMMMGPOBSA-N	186.255	0.814	0	40	ACAB	
Nc1ccc2nn(CCO)cc2c1	44831749	UZVCEOMENYALEB-UHFFFAOYSA-N	177.207	0.611	0	40	ACAB	
Cc1cnc(O[C@@H]2CCNC2)nc1	63049268	XCUAPUBHCOQCCV-MRVPVSSYSA-N	179.223	0.526	0	40	ACAB	
N#CNC(=N)N1CCCCC1	71774110	LZKSWZRZWNGNOC-UHFFFAOYSA-N	152.201	0.478	0	40	ACAB	
O=C1CC2(CCC2)N1	71790452	CTMVADOISWHDEP-UHFFFAOYSA-N	111.144	0.429	0	40	ACAB	in-vitro
CC(C)[C@H](N)CCC(=O)N(C)C	72208126	PQECWDUIYFUCTB-MRVPVSSYSA-N	172.272	0.838	0	40	ACAB	
O[C@@H](C[C@@H]1COCCN1)c1ccco1	78210698	RSRQLBAKFRYJDI-BDAKNGLRSA-N	197.234	0.692	0	40	ACAB	
CN1C(=O)c2ccc(CN)cc2C1=O	82397433	JPFDPLLUJYANED-UHFFFAOYSA-N	190.202	0.371	0	40	ACAB	
O=C1CC[C@@H]2CNCC[C@@H]2N1C1CC1	84136871	DZWDNTCJRQVATP-SCZZXKLOSA-N	194.278	0.749	0	40	ACAB	in-vitro
CN(C(=O)[C@H]1CSCN1)C1CC1	93405419	AYWOKIPLGSOBHE-SSDOTTSWSA-N	186.280	0.270	0	40	ACAB	in-vitro
CCN1C[C@@H]2CN[C@@H](C)[C@@H](C2)C1	95093770	NPNBXJNYUMJHCF-GUBZILKMSA-N	168.284	0.936	0	40	ACAB	
CCCCc1nn(CCO)c(N)c1N	96527741	WPEWNUXUKJAZES-UHFFFAOYSA-N	198.270	0.382	0	40	ACAB	
O=C(O)Cc1cc(C(=O)O)ccc1O	140209577	HFAMEIZFPOLNOS-UHFFFAOYSA-N	196.158	0.718	0	40	ACAB	
CCn1ncc2c1CCC(=O)C2	204993205	VYYRSAQLAJCKAR-UHFFFAOYSA-N	164.208	0.961	0	40	ACAB	
CS(=O)(=O)[C@@H]1CC[C@H](CO)C1	217939752	HUSPVNIGZODPBC-NKWVEPMBSA-N	178.253	0.192	0	40	ACAB	
CCOC(=O)c1cc(C)nn(C)c1=O	225791183	PTKZWSRQEJNYNV-UHFFFAOYSA-N	196.206	0.265	0	40	ACAB	
CON(C)C(=O)C(=O)C(C)(C)C	228940502	ZCYPXTYUBPOQCD-UHFFFAOYSA-N	173.212	0.621	0	40	ACAB	
O=C1CN(Cc2ccccc2)C=NN1	255188568	KKHTVMCOACHVEC-UHFFFAOYSA-N	189.218	0.562	0	40	ACAB	
C[C@H]1C[C@H]2CNCC[C@H]2O1	306142963	XPIMHZZYRMKPNT-BIIVOSGPSA-N	141.214	0.773	0	40	ACAB	
CN[C@H]1C[C@H](C(=O)OC)C1	606303090	CWZJMWXUQISDJG-IZLXSQMJSA-N	143.186	0.157	0	40	ACAB	
CC[C@H]1[C@@H](CC)[N@]1S(C)(=O)=O	2049251834	FYNFYDHNKCLFQO-JIGDXULJSA-N	177.269	0.819	0	40	ACAB	
O=c1[nH]cc(C(F)F)c(=O)[nH]1	1713949	JXLWWGLJYLDJDG-UHFFFAOYSA-N	162.095	0.001	0	40	ACAB	
C1CC(C[C@H]2CO2)CCN1	2540692	MSZZYLWFCRBMCT-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	
CSc1nc(O)nc2[nH]cnc12	6381830	GSIUARFGUJCVDW-UHFFFAOYSA-N	182.208	0.780	0	40	ACAB	
CC(C)[C@@H](C(=O)O)N1CCOCC1	21058524	OPLWEDUAHFKFOR-QMMMGPOBSA-N	187.239	0.428	0	40	ACAB	biogenic
O=CC1=NO[C@@H]2CCC[C@@H]12	24287133	POIRGZWXTGKTOW-CAHLUQPWSA-N	139.154	0.740	0	40	ACAB	
Oc1ccc2nnc3ccnn3c2c1	32222838	KVFXLYYEDRTNLK-UHFFFAOYSA-N	186.174	0.983	0	40	ACAB	
O=C1N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]12	36072244	NPAUQPZSOILENA-XZBKPIIZSA-N	137.182	0.531	0	40	ACAB	
CCNC(=O)NCC1CCN(C)CC1	38572978	XBICZCKJVPCMLH-UHFFFAOYSA-N	199.298	0.647	0	40	ACAB	
Nc1ccc(F)c(S(=O)(=O)O)c1	39335605	JXRZCHPTZXGPTD-UHFFFAOYSA-N	191.183	0.655	0	40	ACAB	
c1cnc(OC[C@H]2CCCNC2)cn1	40434794	FAAYELPRARYGJB-VIFPVBQESA-N	193.250	0.855	0	40	ACAB	
CCOC(=O)[C@H]1CNCC1(C)C	49587196	HRUQRKOQOOUEJT-SSDOTTSWSA-N	171.240	0.795	0	40	ACAB	
CCCNC(=O)[C@H](N)CCSC	64875592	SPZDSBWTZIJQRP-SSDOTTSWSA-N	190.312	0.593	0	40	ACAB	
CCC(=O)NOC	70275314	ZCZCMEYEONUQJM-UHFFFAOYSA-N	103.121	0.074	0	40	ACAB	
CCn1c(=S)[nH]nc(C)c1=O	70451416	CFGKEOHTENGQGO-UHFFFAOYSA-N	171.225	0.629	0	40	ACAB	
Cc1cc(N)c(N)nc1C	71255785	COXFHACSZRWMQO-UHFFFAOYSA-N	137.186	0.863	0	40	ACAB	
Cn1ccnc1C[C@H]1CCCN1	72187561	XSIFJWVIGIKOQY-MRVPVSSYSA-N	165.240	0.715	0	40	ACAB	
CNC(=O)CC[C@@H]1CCCN1	72208132	VWZFSSRUHKDCLC-ZETCQYMHSA-N	156.229	0.265	0	40	ACAB	
C[C@@H]1CN(C)CC[C@@H]1N1CCNCC1	73653697	YUGJABFUFIIICU-MNOVXSKESA-N	197.326	0.232	0	40	ACAB	
C[C@H]1C[C@@H](N)CS1	82411688	DEBGAXRZVZMWSF-CRCLSJGQSA-N	117.217	0.839	0	40	ACAB	
O=C(O)[C@@H]1CNc2[nH]ncc2C1	88189425	GCNMOHGIFIBJBG-YFKPBYRVSA-N	167.168	0.079	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](C)NC1=O	95096552	AUTKYARKJOXHJY-NTSWFWBYSA-N	171.196	0.074	0	40	ACAB	
CO[C@@H]1CNCC[C@@H]1C	95942578	IQBKJJJAWSBSAH-NKWVEPMBSA-N	129.203	0.631	0	40	ACAB	in-vitro
CC(=O)N1CCC2(CCCN2)CC1	96227992	VOEPQAZOLJROQO-UHFFFAOYSA-N	182.267	0.751	0	40	ACAB	
CN1C[C@H]2CC[C@H](C1)C2O	104094335	KIASKTGTUFTIIV-RNFRBKRXSA-N	141.214	0.319	0	40	ACAB	
COc1nc(Cl)cc(CO)n1	725326970	MCBYPGDSSRFDLB-UHFFFAOYSA-N	174.587	0.631	0	40	ACAB	
CC(C)CNC(=O)c1cn(C)nc1N	952999197	IOVOWLOCICJLBD-UHFFFAOYSA-N	196.254	0.388	0	40	ACAB	
NC(=O)[C@@H](N)[C@@H](F)c1ccccc1	1589463	BSQAAMJFMNZUMZ-YUMQZZPRSA-N	182.198	0.510	0	40	ACAB	
CCN(CC)CCNC(C)=O	1755896	JZLBZGCDTHSLOE-UHFFFAOYSA-N	158.245	0.464	0	40	ACAB	
CCC[C@@H](O)[C@@H](C)N	1759065	TXRCHGMTTXKTPE-PHDIDXHHSA-N	117.192	0.495	0	40	ACAB	
O=C(O)Cc1cccc(O)c1C(=O)O	2566062	FVOGFSXZQPLMRL-UHFFFAOYSA-N	196.158	0.718	0	40	ACAB	in-vitro
CC[C@H](C)N1CCC(=O)NC1=O	3887820	YWTPQCYJVYDSBA-LURJTMIESA-N	170.212	0.727	0	40	ACAB	
c1nc(N2CCCC2)c2cn[nH]c2n1	4317664	VWAYSFUNMORHOK-UHFFFAOYSA-N	189.222	0.953	0	40	ACAB	
NCc1cccc(Cn2cncn2)c1	12481228	DXPPQGUOVJOLCL-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
O=C(Oc1ccc[nH]c1=O)C1CC1	17104594	UORPJQWKOAMNIH-UHFFFAOYSA-N	179.175	0.690	0	40	ACAB	
N[C@@H]1CCc2ncccc2C1	32628524	FHNCLWIIGMLHNP-MRVPVSSYSA-N	148.209	0.898	0	40	ACAB	in-vitro
Cc1cccc(CS(N)(=O)=O)c1	36924119	VJWVKNXCJDJSTL-UHFFFAOYSA-N	185.248	0.784	0	40	ACAB	in-vitro
COc1cc(C(C)=O)on1	38885515	MULBTORUXNWBGZ-UHFFFAOYSA-N	141.126	0.886	0	40	ACAB	in-vitro
OCCc1cc(C(F)(F)F)n[nH]1	39074649	GCMDQCJNUMKDLW-UHFFFAOYSA-N	180.129	0.963	0	40	ACAB	
C[C@H](O)CCN1CCCC1=O	44181798	WKKDYSBMGASIMF-ZETCQYMHSA-N	157.213	0.380	0	40	ACAB	in-vitro
C[C@@H]1c2cccn2CCN1CC(N)=O	48325329	MVGBYTCDANOQPC-MRVPVSSYSA-N	193.250	0.350	0	40	ACAB	
C[C@](O)(CN)c1cccc(F)c1	55032588	HAIKRIJRRRGFJN-VIFPVBQESA-N	169.199	0.992	0	40	ACAB	
NCc1nncn1-c1ccc(F)cc1	56894968	DSJNRJKSUUSYAL-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
CCOC(=O)[C@@H]1CCNC(=O)C1	60176003	UERLUQPNUZNORC-ZCFIWIBFSA-N	171.196	0.076	0	40	ACAB	
CCn1nccc1CCO	69026736	TUKGKGIESGTCTJ-UHFFFAOYSA-N	140.186	0.438	0	40	ACAB	in-vitro
CCC[C@@H]1CN(CCNC)CCO1	72220373	OYXDUTGWQTWHAL-SNVBAGLBSA-N	186.299	0.707	0	40	ACAB	
CN(CCN)CC(=O)c1nccs1	79436068	NDRVWDMZGCOLKF-UHFFFAOYSA-N	199.279	0.216	0	40	ACAB	
CN(C)C(=O)OC1CCNCC1	83138011	GGGMTJQCYUFHPX-UHFFFAOYSA-N	172.228	0.437	0	40	ACAB	in-vitro
CC(C)[C@@H]1CC[C@](C)(O)[C@H](O)[C@@H]1O	86034471	NVGQNYUHEDOFOJ-JLIMGVALSA-N	188.267	0.525	0	40	ACAB	
COC[C@@H]1CNCc2nccn2C1	107492381	WMVKGATVSVFMMT-MRVPVSSYSA-N	181.239	0.249	0	40	ACAB	
C[C@H]1C[C@@](C)(CO)CC1=O	217889690	ZZGFLLWTXPLCPW-POYBYMJQSA-N	142.198	0.984	0	40	ACAB	
CC1(C)C[C@@](C)(N)C[C@@H]1N	225753077	TWEUKQNOQDWCMM-XPUUQOCRSA-N	142.246	0.851	0	40	ACAB	
COC(=O)c1cc(N)co1	231437733	YFVAXGLBXSDYEN-UHFFFAOYSA-N	141.126	0.648	0	40	ACAB	
CC(C)[C@@H]1CCN[C@H](O)C1	265540517	ATRLMNKZHWMBDB-HTQZYQBOSA-N	143.230	0.960	0	40	ACAB	
NC(=O)N[C@H](CO)c1cccc(F)c1	336625174	IICXRHAHROUADX-MRVPVSSYSA-N	198.197	0.527	0	40	ACAB	
N[C@@H]1COC[C@H](F)C1	585670018	YJXMUHPIQWNBSX-UHNVWZDZSA-N	119.139	0.072	0	40	ACAB	
N[C@H]1C=C[C@@H](F)C1	710673410	HHJJICYCBZFXPJ-UHNVWZDZSA-N	101.124	0.612	0	40	ACAB	
COc1cc(F)nc(N)n1	225034	OTRXRDJKTBCVNS-UHFFFAOYSA-N	143.121	0.207	0	40	ACAB	
CCC(=O)Nn1c(C)nnc1C	405744	JCZGMYLPCLSUJG-UHFFFAOYSA-N	168.200	0.375	0	40	ACAB	
C[C@H](O)c1n(C)c(Cl)c[n+]1C	532968	OZAADURTHVCJNH-YFKPBYRVSA-N	175.639	0.556	0	40	ACAB	
CN(C)n1cnc2ccsc2c1=O	1390846	AWOYUYYWUGDAAS-UHFFFAOYSA-N	195.247	0.656	0	40	ACAB	
C[C@@H]1O[C@@H]1C1=C[C@H](O)[C@@H](C)OC1=O	5052780	RCAULRNMJFUWRP-ZILMGAKASA-N	184.191	0.006	0	40	ACAB	biogenic
CCOCCO[P@@H](=O)O	5462606	YBOJRMWSFRTNQI-UHFFFAOYSA-N	154.102	0.422	0	40	ACAB	
COC(=O)[C@@H]1CSC(C)=N1	5767790	GRNYICVXEZMNSA-YFKPBYRVSA-N	159.210	0.693	0	40	ACAB	
CN1C(=O)CC[C@H]1c1ccc[n+]([O-])c1	5967123	CIPULDKLIIVIER-VIFPVBQESA-N	192.218	0.613	0	40	ACAB	endogenous,world
CC(C)CSc1nncn1N	6364532	SXDGLRTZSVMTCW-UHFFFAOYSA-N	172.257	0.740	0	40	ACAB	
CCC[C@](C)(O)C(=O)O	6381086	BIEZUWIUHAKFHZ-LURJTMIESA-N	132.159	0.622	0	40	ACAB	in-vitro
CC[C@H](C)c1c(O)nc(N)[nH]c1=O	17111584	OIOCSEBEOUVFGB-BYPYZUCNSA-N	183.211	0.571	0	40	ACAB	
CCOC(=O)C=CN(C)C	17328347	MVUMJYQUKKUOHO-UHFFFAOYSA-N	143.186	0.625	0	40	ACAB	
CN[C@H](C)C(=O)NC(C)(C)C	20314138	NZRFUGZHULPSLC-ZCFIWIBFSA-N	158.245	0.509	0	40	ACAB	in-vitro
O=Cc1ncsc1C=O	20357651	BKHZLTKQOBJPLB-UHFFFAOYSA-N	141.151	0.768	0	40	ACAB	
O=C(O)[C@@H]1NCCn2cccc21	26422574	UCOVVOQXWHGWRK-SSDOTTSWSA-N	166.180	0.217	0	40	ACAB	
NCc1cc(CN)cc(CN)c1	27518521	IDWDEHYPSCTKFU-UHFFFAOYSA-N	165.240	0.063	0	40	ACAB	in-vitro
COC(=O)c1ccc(OCCN)cc1	30834240	SMRYWTZXDXXQKC-UHFFFAOYSA-N	195.218	0.811	0	40	ACAB	
Cc1conc1CO	34070550	WNGBGXLNOIQJGE-UHFFFAOYSA-N	113.116	0.475	0	40	ACAB	in-vitro
CC(=O)Nc1nc(C)c(C)[nH]1	34075562	GEUWWFIMNCOZCY-UHFFFAOYSA-N	153.185	0.985	0	40	ACAB	
CCO[C@@H]1COCC[C@H]1N	36305625	BRHMISIZVJYWHH-RNFRBKRXSA-N	145.202	0.139	0	40	ACAB	
C[C@](C(=O)O)(C1CC1)N1CCOCC1	37358888	ROSDTZUMKRXTSP-SNVBAGLBSA-N	199.250	0.572	0	40	ACAB	
CC(C)(O)C[C@H]1CO1	38415638	JPFWEKMZRADUPG-YFKPBYRVSA-N	116.160	0.546	0	40	ACAB	
NC(=S)Nc1ccc(C(=O)O)cn1	39084393	ZOXCEGKKSYPUJH-UHFFFAOYSA-N	197.219	0.435	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2C=C[C@H]1O2	39194638	OZONFNLDQRXRGI-LYFYHCNISA-N	154.165	0.503	0	40	ACAB	
CC(C)n1nc(N)cc1N	40926760	LXBRPIRIMSASJB-UHFFFAOYSA-N	140.190	0.628	0	40	ACAB	
COCC1CCN(CCN)CC1	69631319	ZGVGQZCAVKCCJJ-UHFFFAOYSA-N	172.272	0.304	0	40	ACAB	
COCc1nc(C2CC2)cc(=O)[nH]1	71003507	KHUQPJARXXHKQS-UHFFFAOYSA-N	180.207	0.794	0	40	ACAB	
CC[C@](C)(N)CC(=O)OC	72266662	ZQKIEOBCNUGBIS-ZETCQYMHSA-N	145.202	0.677	0	40	ACAB	in-vitro
CC(=O)N1C[C@H]2CCCCN[C@H]2C1	77010495	DSIBUSHANFBFHH-ZJUUUORDSA-N	182.267	0.607	0	40	ACAB	
Cn1ccnc1[C@H](O)[C@@H]1CCCNC1	82162677	QURDQNIRJVSKQD-RKDXNWHRSA-N	195.266	0.453	0	40	ACAB	in-vitro
N[C@@H]1CCCCC12OCCO2	82164202	OGSUWVLDPAKUDB-SSDOTTSWSA-N	157.213	0.631	0	40	ACAB	in-vitro
Cc1ccc2c(c1)NC(=O)[C@H]2N	82587577	NDNSBBUGJCECSF-QMMMGPOBSA-N	162.192	0.947	0	40	ACAB	
O=C(O)[C@]12CCC[C@H]1NCC2	84234957	OUQOATBOHJQCRJ-SVRRBLITSA-N	155.197	0.603	0	40	ACAB	
O=C1CCC(O)(c2cncnc2)CC1	84323152	MOFXSVPGVNPBAU-UHFFFAOYSA-N	192.218	0.807	0	40	ACAB	
CN(C)C(=O)Oc1ccnc(N)c1	98175371	RULZXMJSNJYVLF-UHFFFAOYSA-N	181.195	0.724	0	40	ACAB	
CO[C@H]1CC[C@@](N)(C(=O)O)CC1	100021791	CZDTYMLTDRWGBJ-FKQCQYRASA-N	173.212	0.358	0	40	ACAB	
O=C(O)CC1C[C@H]2COC[C@H](C1)N2	101715542	XHWQDXCNSUIEBL-YUMQZZPRSA-N	185.223	0.228	0	40	ACAB	
C1[C@H]2[C@H]3CN4[C@H]2C[C@H]1[C@H]34	104137991	OHFFNFOHJNOFTD-YOWKYNACSA-N	121.183	0.709	0	40	ACAB	
Oc1c2c(nn1CC1CC1)CCNC2	110752011	IQZZWXYYOUYBOZ-UHFFFAOYSA-N	193.250	0.644	0	40	ACAB	
C[C@H](O)[C@@]1(CN)C[C@H]1C	110767011	DKSJVOCBDQPCEE-DSYKOEDSSA-N	129.203	0.352	0	40	ACAB	
CC(=O)Nc1nc2cncnc2[nH]1	238125822	HZRBWYKTINFIQI-UHFFFAOYSA-N	177.167	0.311	0	40	ACAB	
CC(C)n1ccc([C@@H](O)CCO)n1	242495618	GLEPYDBLCYRSMA-VIFPVBQESA-N	184.239	0.880	0	40	ACAB	
CC(C)n1nc(N)cc1C(=O)N(C)C	258094618	KATXHTXORDKIOI-UHFFFAOYSA-N	196.254	0.748	0	40	ACAB	
C[C@@H](N)[C@@H](O)c1cccc(O)c1	18079	WXFIGDLSSYIKKV-HZGVNTEJSA-N	167.208	0.773	0	40	ACAB	biogenic,in-vitro
Cc1ccc[n+](/C=C/C(=O)O)c1	268323	WJTLHYXECBTEAH-GQCTYLIASA-O	164.184	0.838	0	40	ACAB	
Nc1nnc(-c2ccccc2)nn1	1585246	SRKIOURBMJJDMZ-UHFFFAOYSA-N	173.179	0.516	0	40	ACAB	
CC(=O)Nc1ccc[n+](C)c1	1750091	ONNCCSBPWGJRSG-UHFFFAOYSA-O	151.189	0.470	0	40	ACAB	
N[C@@H]1Nc2ccccc2NC1=O	1870439	GZDSZDOPAYSIFQ-SSDOTTSWSA-N	163.180	0.335	0	40	ACAB	
O=C(O)[C@@H](CO)C(F)(F)F	2584305	PKKMMANRRSONBS-UWTATZPHSA-N	158.075	0.242	0	40	ACAB	in-vitro
O=C1CCSC(=O)N1	3102095	QNQQQPPRZAFLII-UHFFFAOYSA-N	131.156	0.360	0	40	ACAB	
CC(=O)O/C=C\COC(C)=O	4683084	BAKOKAVZDCFZIH-ARJAWSKDSA-N	158.153	0.626	0	40	ACAB	
CC[C@@H]1C[C@]1(N)C(=O)O	5923421	RLHIWMRQDUCBDO-INEUFUBQSA-N	129.159	0.198	0	40	ACAB	in-vitro
CC(C)[C@@H](C(=O)O)n1cncn1	19409323	LYDYKIXOBKOZQQ-LURJTMIESA-N	169.184	0.560	0	40	ACAB	in-vitro
CNC(=O)COc1cccc(C=O)c1	19432736	CPUAYRUYCAEGCU-UHFFFAOYSA-N	193.202	0.624	0	40	ACAB	
O=C(O)Cc1nnc(C2CC2)o1	20222889	QIBWEUHFQSDDHK-UHFFFAOYSA-N	168.152	0.574	0	40	ACAB	
C[C@@H](CCN)n1cccn1	20313303	OAHMSQXNAIPBGB-ZETCQYMHSA-N	139.202	0.793	0	40	ACAB	
CN(C)C(=O)CNCc1ccncc1	21519794	KBIXYXRLTOYBKQ-UHFFFAOYSA-N	193.250	0.259	0	40	ACAB	
OC[C@H]1COc2cnccc21	24320111	UFIVYMCHSGNVMF-LURJTMIESA-N	151.165	0.550	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1CNCCCC1=O	26897119	CLSQZCJRWMAVIL-SSDOTTSWSA-N	185.223	0.118	0	40	ACAB	
C[C@H]1C[C@@H]1C(=O)N1CCN(C)CC1	33018971	DNSBQAGOXBVOPU-IUCAKERBSA-N	182.267	0.416	0	40	ACAB	
CCOC(=O)COCC1CC1	34940741	BJIYEGHTLPXBAE-UHFFFAOYSA-N	158.197	0.976	0	40	ACAB	in-vitro
FC(F)(F)N1CCNCC1	36377901	GYTNHXJUEGTRJD-UHFFFAOYSA-N	154.135	0.411	0	40	ACAB	
Cc1ccc([C@H](N)C(N)=O)cc1	37460204	QMVANIBXJYTCBD-QMMMGPOBSA-N	164.208	0.480	0	40	ACAB	
CN1CCN[C@H](C(C)(C)C)C1	39113570	JUYGOAGUPDFXFA-QMMMGPOBSA-N	156.273	0.936	0	40	ACAB	
Cc1noc(-c2ccc(=O)[nH]c2)n1	45894034	LCBCOLUPRJJVMX-UHFFFAOYSA-N	177.163	0.733	0	40	ACAB	
CC(C)c1noc(C2CNC2)n1	48981042	JJEXCGWIHZRDOQ-UHFFFAOYSA-N	167.212	0.880	0	40	ACAB	
COc1ccnc(O[C@H]2CCNC2)n1	51868462	IGBREMBCBGCSRS-ZETCQYMHSA-N	195.222	0.226	0	40	ACAB	
CSc1ncc(CNCCO)cn1	62717199	MCFWIPVSVUTDPZ-UHFFFAOYSA-N	199.279	0.280	0	40	ACAB	
N[C@H]1CCCCC[C@@H]1N	70286935	DBBUVLSRTWYISN-BQBZGAKWSA-N	128.219	0.605	0	40	ACAB	
C[C@@H]1CC[C@@H](NCCO)C1	70621853	ZZQIOQXHMKWKTB-HTQZYQBOSA-N	143.230	0.757	0	40	ACAB	in-vitro
CC(C)(O)CC(=N)N	82131595	JXYSOGZSXWYKSE-UHFFFAOYSA-N	116.164	0.083	0	40	ACAB	
NCc1nncn1-c1ccccc1F	82389018	UNEKLCKQXDTWPF-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
C[C@@H](N)CN(C)c1ncccn1	82592570	MDSLPOVIVSDGAH-SSDOTTSWSA-N	166.228	0.260	0	40	ACAB	
C=CC(=O)N1C[C@H](C)NC[C@H]1C	83124339	GBQUXCUNKXKAOH-JGVFFNPUSA-N	168.240	0.381	0	40	ACAB	
NCc1cc(OC2COC2)ccn1	83351122	QPHCNYUENDZHPF-UHFFFAOYSA-N	180.207	0.318	0	40	ACAB	
OC[C@H]1C[C@@H](OC(F)(F)F)CN1	91252409	GHCDSGXJFALSBD-RFZPGFLSSA-N	185.145	0.246	0	40	ACAB	
C1CC2(CNC2)S1	95628903	APPDVBXBDUFODU-UHFFFAOYSA-N	115.201	0.465	0	40	ACAB	
CN1CC=CC1=O	97455126	VHGGRTWHRJRQKU-UHFFFAOYSA-N	97.117	0.015	0	40	ACAB	
C[S@](=O)(=S)OCCCCCN	98087629	DZJITDUXOFBZBP-LLVKDONJSA-N	197.325	0.423	0	40	ACAB	
O=C(O)[C@@H]1C2C[C@@H]3C1[C@H]3C2	104035611	HUVFUOHAFNPPOE-VCNMZTDPSA-N	138.166	0.973	0	40	ACAB	
Cn1ccc(CNCCCCO)n1	124748710	LSMXJXDDUZQOGY-UHFFFAOYSA-N	183.255	0.282	0	40	ACAB	
O=C1CC[C@@H]2CC(=O)[C@H]1C2	196367947	ULKIHERAAUHXMJ-WDSKDSINSA-N	138.166	0.945	0	40	ACAB	
C[C@@H](CN)CO[C@H]1CCOC1	218825290	AXYBOBUCKDJMRN-YUMQZZPRSA-N	159.229	0.387	0	40	ACAB	
O=C([C@H]1CCCNC1)[C@@H]1CCCOC1	225392922	LWDNPYURYLCSDU-VHSXEESVSA-N	197.278	0.982	0	40	ACAB	
O[C@H]1CCN(c2ccnnc2)C1	225734922	DVMYRQWBMSHRLM-QMMMGPOBSA-N	165.196	0.048	0	40	ACAB	
CCOC(=O)c1cnccc1CO	225736516	LNSPRABUWJKKRN-UHFFFAOYSA-N	181.191	0.751	0	40	ACAB	
C[C@]1(O)C[C@H]2C[C@H]1C[C@H]2O	248015130	KCMGOCZMLWRHIJ-CWKFCGSDSA-N	142.198	0.528	0	40	ACAB	
CON(C)C(=O)[C@H]1COC[C@H]1C	256052425	NFRVYWBMUASWCM-RQJHMYQMSA-N	173.212	0.289	0	40	ACAB	
N[C@H]1CC[C@@H](N)c2nccnc21	575624248	RZYAFBKGDGTHSJ-OLQVQODUSA-N	164.212	0.270	0	40	ACAB	
COC1(OC)CC(CC(=O)O)C1	575631005	CRKVJOZBWAJFOI-UHFFFAOYSA-N	174.196	0.860	0	40	ACAB	
Cc1nc(CN(C)[C@@H]2CC[C@@H]2O)no1	585297855	LDXFRBKECSQWBO-SFYZADRCSA-N	197.238	0.333	0	40	ACAB	
NN1Cc2ccccc2C1=O	103505	BQAVZKPCEICBRV-UHFFFAOYSA-N	148.165	0.516	0	40	ACAB	in-vitro
COc1cnc(SC)nc1NN	332630	UETNMJZAZXGQLE-UHFFFAOYSA-N	186.240	0.493	0	40	ACAB	
O=c1ccccn1O	391094	SNUSZUYTMHKCPM-UHFFFAOYSA-N	111.100	0.086	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H](C(=O)O)CCO1	487528	YKGYMBGOLZPBOL-RITPCOANSA-N	144.170	0.886	0	40	ACAB	biogenic,in-vitro
COCC(=O)NCCCn1ccnc1	2735102	JYDMVJRDKPJCJR-UHFFFAOYSA-N	197.238	0.036	0	40	ACAB	
Cc1ncc(CCN)[nH]1	5116020	XDKYTXBAVJELDQ-UHFFFAOYSA-N	125.175	0.219	0	40	ACAB	in-vitro
NCC(=O)NCc1ccccc1F	11956672	RRROCKRCIAKAOU-UHFFFAOYSA-N	182.198	0.401	0	40	ACAB	
COC(C)(C)CNCC(=O)O	17622008	FLYBICQAOIIUGC-UHFFFAOYSA-N	161.201	0.086	0	40	ACAB	
C[C@H](N)[C@H](N)CCCCCC(=O)O	19364244	KCEGBPIYGIWCDH-JGVFFNPUSA-N	188.271	0.696	0	40	ACAB	in-vivo,metabolite
CNC(=O)CCCCCCN	19516209	CAHJFJAVCVXZGA-UHFFFAOYSA-N	158.245	0.642	0	40	ACAB	
CCOC(=O)[C@@H]1CSCCN1	34781294	PGSDSYPPZAPZCW-LURJTMIESA-N	175.253	0.255	0	40	ACAB	in-vitro
CCNC(=O)N1CCCC[C@H]1CO	36793767	IIKRAQURLLQFKE-QMMMGPOBSA-N	186.255	0.563	0	40	ACAB	
CN[C@@H]1CCC[C@H]1O	37689580	YAEYCYRQJINORB-PHDIDXHHSA-N	115.176	0.119	0	40	ACAB	
Cc1cc(C(=O)N(C)C)no1	39112934	WKMJUXSOPIXZQM-UHFFFAOYSA-N	154.169	0.685	0	40	ACAB	
COCC(=O)Nc1ccc(OC)nc1	48333515	WTXJOFRJRLIEBY-UHFFFAOYSA-N	196.206	0.675	0	40	ACAB	
CCc1nccn1[C@@H]1CCNC1	51783744	GZWDTWDYEAGNKU-MRVPVSSYSA-N	165.240	0.980	0	40	ACAB	
CCO[C@@H](C)c1noc(CNC)n1	70648435	XWAQCKUMXUNYHW-LURJTMIESA-N	185.227	0.887	0	40	ACAB	in-vitro
CN1CCN([C@H]2CC[C@@H](N)C2)CC1	71499444	GOJZQFAKBDQWEN-ZJUUUORDSA-N	183.299	0.114	0	40	ACAB	
OCCc1ccns1	72188025	FSRGAYJXKVOUQT-UHFFFAOYSA-N	129.184	0.678	0	40	ACAB	
Cc1coc2cc(C(=O)O)nn12	72226725	HPHDFVAHJRWLEL-UHFFFAOYSA-N	166.136	0.934	0	40	ACAB	
Cn1nc(CN)cc1C(F)(F)F	72336345	IQMWXLQPKICYKP-UHFFFAOYSA-N	179.145	0.898	0	40	ACAB	
O=C(O)C1(c2ccno2)CCOCC1	74240668	MMIZLWPMQUQSIN-UHFFFAOYSA-N	197.190	0.807	0	40	ACAB	
COCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2	81566376	OHYLHZKYVNNVDC-DJLDLDEBSA-N	183.251	0.938	0	40	ACAB	
O=C(O)[C@@H]1CCC(=O)N2CCC[C@@H]12	82394435	LFGIUWXFBPKTOS-RQJHMYQMSA-N	183.207	0.472	0	40	ACAB	
Oc1nc([C@@H]2CCCCN2)no1	82563993	KXKQTFUFGOOYQT-YFKPBYRVSA-N	169.184	0.590	0	40	ACAB	
CN(C)[C@@H]1CC[C@@H]2NCCO[C@@H]2C1	83847893	RGHFJEXYVWRXCY-KXUCPTDWSA-N	184.283	0.458	0	40	ACAB	
COCCOc1cncc(C(=O)O)n1	85680969	XPXWTQHCHVYORB-UHFFFAOYSA-N	198.178	0.200	0	40	ACAB	
c1cn(C[C@H]2CCCCN2)nn1	90225689	WQYVPLKUHYMUJI-MRVPVSSYSA-N	166.228	0.420	0	40	ACAB	in-vitro
OC[C@@H]1C[C@@H](OC(F)(F)F)CN1	91252407	GHCDSGXJFALSBD-CRCLSJGQSA-N	185.145	0.246	0	40	ACAB	
NC(=O)c1nc(Br)c[nH]1	95830265	CWUROIGURLVKRG-UHFFFAOYSA-N	190.000	0.271	0	40	ACAB	
CCC1(C(=O)O)COC(=O)OC1	95919635	AYRSUXUJHZAWRN-UHFFFAOYSA-N	174.152	0.634	0	40	ACAB	
CCOC[C@H]1NCCc2ncn(C)c21	96260275	GTGOKKIVYSGBCS-SECBINFHSA-N	195.266	0.643	0	40	ACAB	
FCC1CNC1	97758301	XHELGHANYVVRLW-UHFFFAOYSA-N	89.113	0.175	0	40	ACAB	
CN(C)[C@H]1CNCC1(C)C	104696601	QUNVMLUFUVTPLN-ZETCQYMHSA-N	142.246	0.546	0	40	ACAB	
Cn1nnc2ccc(O)cc21	107117013	PHHXIUTVFRPQHZ-UHFFFAOYSA-N	149.153	0.674	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H](OC)O[C@@H]1OC	116553814	KOTZIJSZRBWTCM-HAFWLYHUSA-N	190.195	0.141	0	40	ACAB	
CC(C)(CO)CF	142039608	HAJWLVGKZHJQMW-UHFFFAOYSA-N	106.140	0.974	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](C(F)(F)F)N1	215490804	OWASQPWJUSXWDO-WHFBIAKZSA-N	197.156	0.842	0	40	ACAB	
C[C@@H]1CN(C(=N)CO)C[C@@H](C)O1	218745097	IZQPMRVWZGEVDR-RNFRBKRXSA-N	172.228	0.065	0	40	ACAB	
COC(=O)[C@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@H]31	225629287	JSISJOWGBCKCEN-RRNSMKEASA-N	166.176	0.240	0	40	ACAB	
Cc1nccn1Cc1cc(N)nn1C	408717335	YOMRPEBLEYBXQB-UHFFFAOYSA-N	191.238	0.556	0	40	ACAB	
Cc1nccc(N(C)[C@H]2CC[C@@H]2O)n1	585297316	ASXXEDOGRDHCIP-IUCAKERBSA-N	193.250	0.745	0	40	ACAB	
C[C@H]1C[C@H](C)S(=O)(=O)C1	1081269	WKFQMDFSDQFAIC-WDSKDSINSA-N	148.227	0.830	0	40	ACAB	
CCOC(=O)CC1OCCO1	1651844	WTSJQVSEJWUQPK-UHFFFAOYSA-N	160.169	0.313	0	40	ACAB	in-vitro
COC(=O)[C@H]1C=CC[C@@H](C(=O)OC)C1	1669150	FMEGVOCGASPFSX-JGVFFNPUSA-N	198.218	0.915	0	40	ACAB	
NC(=O)[C@H](O)c1c[nH]c2ccccc12	1716914	ZUIWKPOKYDLMIX-SECBINFHSA-N	190.202	0.687	0	40	ACAB	
CCc1nc2c(N)ncnc2o1	1723115	WSCPSTMILVUWJZ-UHFFFAOYSA-N	164.168	0.762	0	40	ACAB	
CC(C)O[C@@H]1CCS(=O)(=O)C1	5189110	YXPMOSSOTPVGRF-SSDOTTSWSA-N	178.253	0.599	0	40	ACAB	
CO/C(C)=C/C(=O)O	5823249	BNKISRDHFGXPMO-ONEGZZNKSA-N	116.116	0.621	0	40	ACAB	
OC[C@@H]1CO[C@@H](Cc2ccccc2)O1	5933622	ZPENOSKWEKGDCX-GHMZBOCLSA-N	194.230	0.963	0	40	ACAB	endogenous,in-man
CS/C=C/C(=O)O	6019635	RCZLOQQOUWHMIS-NSCUHMNNSA-N	118.157	0.948	0	40	ACAB	in-vitro
O=C(/C=C/c1cccs1)NCCO	8983688	XULNJFIYEYRFJW-ONEGZZNKSA-N	197.259	0.870	0	40	ACAB	in-vitro
CN(C)Cc1csc(CN)n1	20439916	GNBOXFIXAMQUFL-UHFFFAOYSA-N	171.269	0.663	0	40	ACAB	
O=C1NCCC[C@@]1(O)c1ccccc1	26172286	WHSXWARBKAFMCU-LLVKDONJSA-N	191.230	0.784	0	40	ACAB	
O=C1CCCC(O)(O)C1(F)F	38973170	PLLHONZYEMRVAS-UHFFFAOYSA-N	166.123	0.056	0	40	ACAB	
COc1cccc2[nH]c(=O)c(N)nc12	40448357	PVGOSBITZLKULZ-UHFFFAOYSA-N	191.190	0.514	0	40	ACAB	
O=C(O)c1cnn(C[C@H]2CCCO2)c1	53336093	XALMCSKPBUBXOE-MRVPVSSYSA-N	196.206	0.760	0	40	ACAB	
O=C(O)[C@H]1C[C@@]12CCCOC2	70535892	FGXIPZDQLVSHRH-HTRCEHHLSA-N	156.181	0.888	0	40	ACAB	
CN(c1cnccn1)[C@@H]1CCNC1	70897477	DFOVLSUKTIEMFO-MRVPVSSYSA-N	178.239	0.275	0	40	ACAB	
Cn1c(=O)[nH]c2cccc(C(=O)O)c21	75946250	MNYCZJWCVWYGEI-UHFFFAOYSA-N	192.174	0.565	0	40	ACAB	in-vitro
COc1ccc(NN)nc1	82410539	BVMYMEWFWASOAB-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	in-vitro
Cc1nc(N)c2nn(C)c(C)c2n1	85391689	IGCQTCGNMDTRAT-UHFFFAOYSA-N	177.211	0.562	0	40	ACAB	
COc1ncnc(N2CCCC2)c1N	87202710	GXHLXJAYGPCUNF-UHFFFAOYSA-N	194.238	0.668	0	40	ACAB	
CC(=O)OC1(C(=O)O)CC1	95092952	UFGHKCAYOUCBDY-UHFFFAOYSA-N	144.126	0.167	0	40	ACAB	
COC(=O)c1oc2nccnc2c1N	95836307	ZBFWNAHNEDRPIF-UHFFFAOYSA-N	193.162	0.592	0	40	ACAB	
CCN1CCC2(CC1)C[C@@H](N)CCO2	96510432	GQWIQLATIHDIOG-JTQLQIEISA-N	198.310	0.979	0	40	ACAB	
N[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1CO	100079392	PDEGCYLJROJFDB-HSNKUXOKSA-N	139.198	0.128	0	40	ACAB	
COCC(=O)NC1C[C@@H]2CC[C@@H](C1)N2	100224981	BKYXWVQWWJTBDD-YUMQZZPRSA-N	198.266	0.032	0	40	ACAB	
COC(=O)C12C3[C@@H]4[C@H]5C[C@H]([C@@H]34)[C@@H]1[C@H]52	101043611	ISEFHCPKFWTYCF-RMMLKEMNSA-N	176.215	0.917	0	40	ACAB	
O=C(O)C1C[C@@H]2COC[C@@H](C1)C2O	103707652	CFHQYNSNMQHTBO-MIDKJMSJSA-N	186.207	0.105	0	40	ACAB	
CN[C@@H]1CCC[C@@H]1N	104594562	NVCOVOPUIYCNSW-NTSWFWBYSA-N	114.192	0.086	0	40	ACAB	
O=C(O)C1[C@H]2CC[C@H]12	104705213	LGOIBBWJYJOSHI-IMJSIDKUSA-N	112.128	0.727	0	40	ACAB	
CON(C)C(=O)[C@@H]1CCC(=O)C1	107270262	DHFFXBUMUIIWNB-ZCFIWIBFSA-N	171.196	0.375	0	40	ACAB	
CCC[C@H]1C[C@@H](O)CN1C	201675633	RGZKZFIHZPGVBI-JGVFFNPUSA-N	143.230	0.852	0	40	ACAB	
NC[C@@H]1CC[C@@H](O)CS1	225801012	MHJKLOXMLJDSQG-RITPCOANSA-N	147.243	0.202	0	40	ACAB	
C[C@@]12CCCCN[C@@H]1CCC(=O)N2	257302657	SDSPSGBGWZUVBN-PSASIEDQSA-N	182.267	0.797	0	40	ACAB	
C[C@H](N)C1=C[C@@H]2NC=CN2C=C1	258830908	JAUWGSCUJMWJDS-IONNQARKSA-N	163.224	0.490	0	40	ACAB	
CCOC[C@H]1CNCc2cnn(C)c21	306128465	HAXQGLSYMBBMOO-SECBINFHSA-N	195.266	0.643	0	40	ACAB	
CC(C)(C)c1nc(N)c(N)c(N)n1	343427	RGOCIAXXMTUKIN-UHFFFAOYSA-N	181.243	0.521	0	40	ACAB	
Cc1ccc(C(=O)NCC(=O)O)s1	3276941	ABACPIACDWJIOD-UHFFFAOYSA-N	199.231	0.871	0	40	ACAB	in-vitro
CC[C@@H](C)NS(C)(=O)=O	5467794	MOPHSBUFMIZNRY-RXMQYKEDSA-N	151.231	0.334	0	40	ACAB	
O=C1CC(Nc2ccccc2)=NN1	5595006	GPUWDUXYXXIUCI-UHFFFAOYSA-N	175.191	0.932	0	40	ACAB	in-vitro
NN1C(=O)c2ccccc2[C@H]1C(=O)O	6243678	DUMFHZXSBWDGHL-ZETCQYMHSA-N	192.174	0.142	0	40	ACAB	
Cn1c2c(c(=S)[nH]c1=O)CCC2	8737541	DCIZSXCAKGKDLN-UHFFFAOYSA-N	182.248	0.932	0	40	ACAB	
Cn1ncc2c(NC3CC3)ncnc21	12934420	GHUMXCGHNYMXBY-UHFFFAOYSA-N	189.222	0.938	0	40	ACAB	
CC(=O)N1C=[N+](C)C(C)(C)C1	17126154	ZSKQZPPFEVKAEL-UHFFFAOYSA-N	155.221	0.298	0	40	ACAB	
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C12CC2	18154314	HJXSRFATLWUXRN-KVFPUHGPSA-N	189.214	0.471	0	40	ACAB	
O[C@H]1CC[C@H]2CNC[C@@H]2C1	18504311	DPOLLBMYIRHSRA-FXQIFTODSA-N	141.214	0.367	0	40	ACAB	
O=C1N[C@H](C2CC2)[C@H]1C1CC1	19440745	LTBDDWCJEZDEJJ-HTQZYQBOSA-N	151.209	0.921	0	40	ACAB	
O=C(O)[C@H]1Cc2ccccc2[S@@]1=O	20380748	ZHHAJRHAMUSICW-AMIZOPFISA-N	196.227	0.804	0	40	ACAB	
CCNc1ncccn1	21013773	ICFWLGYCUXWLGI-UHFFFAOYSA-N	123.159	0.908	0	40	ACAB	
NCCOc1ccccc1O	22061064	XLHORNMWQFLFAF-UHFFFAOYSA-N	153.181	0.730	0	40	ACAB	in-vitro
CN(CC(=O)O)C(=O)c1ccccn1	22143800	BJAXEZMIXJTTEU-UHFFFAOYSA-N	194.190	0.238	0	40	ACAB	in-vitro
C[C@@H]1CCC(=O)CN1C	32228771	YAPCDYAEMOCVRE-ZCFIWIBFSA-N	127.187	0.670	0	40	ACAB	
Cn1cc(Nc2cnccn2)cn1	35781702	NSVCPSQWUFJVRP-UHFFFAOYSA-N	175.195	0.954	0	40	ACAB	
C[C@@H](N)c1nnc2ncccn12	36827926	PJGHWNLFALHMCN-RXMQYKEDSA-N	163.184	0.144	0	40	ACAB	in-vitro
CCOC(=O)c1c(N)nc(C)n1C	39189398	HZQTXHYJPBZJIY-UHFFFAOYSA-N	183.211	0.487	0	40	ACAB	
COC(=O)[C@@]1(C)C[C@@]1(C)C(=O)OC	39336410	OALVQGVETNDHAP-DTORHVGOSA-N	186.207	0.749	0	40	ACAB	
CCCN1CCNC[C@H]1C	41166990	NNBDADVCGIOLES-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
Cc1ccnc(NC(N)=S)n1	43830615	SDHDUHMPJCCCBI-UHFFFAOYSA-N	168.225	0.441	0	40	ACAB	in-vitro
CCN1CCC[C@H]1N(C)CCCN	45796267	NUSLQTFTUYOMOD-JTQLQIEISA-N	185.315	0.709	0	40	ACAB	
COCC(=O)NC1C[C@@H]2CC[C@H](C1)N2	48631757	BKYXWVQWWJTBDD-JVHMLUBASA-N	198.266	0.032	0	40	ACAB	
O=C1NCc2ccccc2N1CCO	57218742	RUDZSNLYMGFDIU-UHFFFAOYSA-N	192.218	0.709	0	40	ACAB	in-vitro
O=C([C@H]1CCNC1)N1CCCC1	62111987	NFNMUPSBEJEEMI-QMMMGPOBSA-N	168.240	0.218	0	40	ACAB	in-vitro
CCCc1c(CO)nnn1CC	62297019	PVLURQBEPXXPBA-UHFFFAOYSA-N	169.228	0.743	0	40	ACAB	
CCCN1CC[C@@H]1C(=O)O	62710208	ODBYTJNDVJFYSS-ZCFIWIBFSA-N	143.186	0.555	0	40	ACAB	
CCc1cc(C(N)=S=O)ccn1	65740836	QDQQNGZRIJPDGA-UHFFFAOYSA-N	182.248	0.294	0	40	ACAB	world
CC(C)(C)[C@H]1CS(=O)(=O)CCN1	70627592	OFIGDYUFQDXSSJ-SSDOTTSWSA-N	191.296	0.419	0	40	ACAB	
Cc1cc(N2CCNCC2)no1	71478401	XIZNVTWUUCDIDW-UHFFFAOYSA-N	167.212	0.393	0	40	ACAB	
N[C@H]1CCCn2cnnc21	72206519	ZMBQWCQPPNIAJC-YFKPBYRVSA-N	138.174	0.072	0	40	ACAB	in-vitro
CC(C)Cn1ccc(CN)n1	72207578	XIIKZYQRJMZSSN-UHFFFAOYSA-N	153.229	0.998	0	40	ACAB	
CNC1(C)CC1	76569845	KYTQSTIMXRWCDS-UHFFFAOYSA-N	85.150	0.758	0	40	ACAB	
O=C(CNC1CC1)c1ccc[nH]1	79438298	KNLSNBWEZGTKLN-UHFFFAOYSA-N	164.208	0.949	0	40	ACAB	
Cc1ccc([C@H]2CN(C)C[C@@H]2N)o1	82396431	AKEHHWOHPGUYOD-IUCAKERBSA-N	180.251	0.944	0	40	ACAB	
Nc1noc(-c2ccncc2F)n1	83094407	BBJUGODSOSAZJG-UHFFFAOYSA-N	180.142	0.853	0	40	ACAB	in-vitro
CC(C)[S@@](=O)C(F)(F)C(=O)O	83823253	USUHQUWQPJOYKA-NSHDSACASA-N	186.179	0.821	0	40	ACAB	
Cc1ccc(N)c(S(C)(=O)=O)c1	83824724	KYZYZYOWGLRKLJ-UHFFFAOYSA-N	185.248	0.981	0	40	ACAB	in-vitro
CN1CCCC[C@@H]1CNCCO	91364070	RGFBEPPNBSGCST-SECBINFHSA-N	172.272	0.053	0	40	ACAB	
Cc1nn(C)c(F)c1C=O	95098472	ZIBYBDIMFRIMQY-UHFFFAOYSA-N	142.133	0.680	0	40	ACAB	
NCc1nccc(F)n1	95917705	GLWOTXOLNIJCAP-UHFFFAOYSA-N	127.122	0.074	0	40	ACAB	
CCOC(=O)[C@H]1C(=O)NCC[C@H]1C	96517517	QKYJAPRPTBRPTA-RNFRBKRXSA-N	185.223	0.322	0	40	ACAB	
CCn1cc(C(=O)CN)cn1	96525739	XOLQBQKRBXQDNP-UHFFFAOYSA-N	153.185	0.044	0	40	ACAB	in-vitro
CC1(C)[C@H]2CC[C@@]1(C(N)=O)C(=O)C2	100969899	BEWPQFMAWODTOW-WKEGUHRASA-N	181.235	0.867	0	40	ACAB	
CN1C(=O)NC(=O)[C@H]1c1cccs1	104473133	NNOXEGCQIUBCFD-ZCFIWIBFSA-N	196.231	0.971	0	40	ACAB	
CC1(CN)N=N1	104648175	RBEZPIXVRXSSDI-UHFFFAOYSA-N	85.110	0.127	0	40	ACAB	in-vitro
CO[C@@H]1CNCC12CC2	104710856	JCOXLNNECBLFQE-ZCFIWIBFSA-N	127.187	0.385	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2	215965250	XHNOTHJTHRGVSI-RRKCRQDMSA-N	168.192	0.775	0	40	ACAB	
O=C1N[C@@H](c2ccccc2)C[C@@H]1CO	218687383	SFYCKSQZOPPITL-NXEZZACHSA-N	191.230	0.856	0	40	ACAB	
CCCNC(=O)N/C=C/C(=O)O	222693354	UDDDQYWOMVHCCY-HWKANZROSA-N	172.184	0.294	0	40	ACAB	
COc1ncccc1C1CNC1	238429839	WKBSTJPKQLAKPS-UHFFFAOYSA-N	164.208	0.777	0	40	ACAB	
CC(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@H]1N2C	255961894	AEVQETQLKSVJET-KYXWUPHJSA-N	199.250	0.146	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H](CO)C1	263583768	MZSYECJIYVQOQK-LJGSYFOKSA-N	158.197	0.568	0	40	ACAB	
Cc1ccc(O[C@@H]2CCN(C)C2)nn1	585651024	JCSLPOLURUOFFS-SECBINFHSA-N	193.250	0.868	0	40	ACAB	
CN(C(=O)c1cc[nH]n1)[C@@H]1CC[C@H]1O	1776007867	INTATVOVSXAVDS-HTQZYQBOSA-N	195.222	0.005	0	40	ACAB	
COc1cccc(-n2cnnn2)c1	411422	MDTADZVGCMQTQW-UHFFFAOYSA-N	176.179	0.671	0	40	ACAB	
NC(=O)COc1cccc(CO)c1	517072	HGYFQDDMBPQMDM-UHFFFAOYSA-N	181.191	0.043	0	40	ACAB	in-vitro
Nc1nc(O)nnc1SC(F)F	1278292	LKCRUBYQLPLOOZ-UHFFFAOYSA-N	194.166	0.474	0	40	ACAB	
C=COC(=O)CCN1CC1	1675238	DOHNQQJTQUJGEE-UHFFFAOYSA-N	141.170	0.379	0	40	ACAB	
C/C=C/[C@@H](O)C(=O)OCC	1729697	OOKBAXPMOCTNAM-MXTDHUQFSA-N	144.170	0.487	0	40	ACAB	
COc1ccc(F)cc1CC(N)=O	1732071	IDHDRRRQFRXULN-UHFFFAOYSA-N	183.182	0.862	0	40	ACAB	
Cc1nsc(C(=O)O)c1N	8700303	LBAJXFHZXYACIP-UHFFFAOYSA-N	158.182	0.732	0	40	ACAB	
C[C@H](N)CN(C)CCc1ccccn1	20074317	YKRCFZXOFYMEIT-JTQLQIEISA-N	193.294	0.903	0	40	ACAB	
O=C(O)[C@H]1Cc2ccccc2[S@]1=O	20380756	ZHHAJRHAMUSICW-OQPBUACISA-N	196.227	0.804	0	40	ACAB	
O=C(O)COCc1ccncc1	20439606	NHAFAQKGBMCEPF-UHFFFAOYSA-N	167.164	0.683	0	40	ACAB	in-vitro
O=C1NCCC[C@]1(O)c1ccccc1	26172290	WHSXWARBKAFMCU-NSHDSACASA-N	191.230	0.784	0	40	ACAB	
N[C@@H]1CCN(c2ccccn2)C1	31992584	WGDHXHKTNGOFPW-MRVPVSSYSA-N	163.224	0.619	0	40	ACAB	in-vitro
COc1ccc(OC)c([C@H](O)CO)c1	33826472	VNNWBKGUIXDGLA-SECBINFHSA-N	198.218	0.730	0	40	ACAB	
C[C@H]1CN(CCC(=N)N)C[C@H](C)O1	34651139	QMZHYAVIOCGEBN-YUMQZZPRSA-N	185.271	0.422	0	40	ACAB	in-vitro
N[C@@H]1CCn2ccnc21	39073678	RNQMYFYTUSXCRX-RXMQYKEDSA-N	123.159	0.287	0	40	ACAB	in-vitro
CC(C)C[C@H](N)c1nn[nH]n1	39135211	AGSAKIVVCZROSV-YFKPBYRVSA-N	155.205	0.246	0	40	ACAB	in-vitro
O=c1nc(NC[C@H]2CCCO2)cc[nH]1	40449136	LLHPVGXBSBUVSC-SSDOTTSWSA-N	195.222	0.361	0	40	ACAB	
COC[C@@H](N)C1CC1	40844996	APFVIOCNPBAUSZ-ZCFIWIBFSA-N	115.176	0.370	0	40	ACAB	in-vitro
C[C@H](CC(=O)O)N1CCC[C@H](N)C1	42289074	LGHNCFBUACNWBQ-SFYZADRCSA-N	186.255	0.273	0	40	ACAB	
O=C1CC=COC1	49582039	MALOBWMOORWUQW-UHFFFAOYSA-N	98.101	0.490	0	40	ACAB	
CCOC(=O)[C@H]1CCCOC1	54768874	QWLVUZIISWEWFO-ZETCQYMHSA-N	158.197	0.976	0	40	ACAB	
Cc1nccnc1OC[C@H]1CCCN1	72202965	VJLSUZWATAMOER-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
CC(C)C(=O)N1CCC=C(C(=O)O)C1	72226954	MCUXOMSHAJBYOS-UHFFFAOYSA-N	197.234	0.886	0	40	ACAB	
COC[C@H]1CCCN(CC(=O)O)C1	79390459	BNJKAULHLLVKPK-QMMMGPOBSA-N	187.239	0.429	0	40	ACAB	
O=C(O)C1(c2cnco2)CC1	82841889	RJQFHEXCSJXWHP-UHFFFAOYSA-N	153.137	0.791	0	40	ACAB	
CC[C@H](C)C(=O)CN	83553794	QOKXYVJYHYJANH-YFKPBYRVSA-N	115.176	0.560	0	40	ACAB	
O=C(O)c1cc2n(n1)CC1(CC1)CO2	90397389	GVYLIIJZYZSGSP-UHFFFAOYSA-N	194.190	0.754	0	40	ACAB	
COc1cncc(F)n1	91252384	GRDRPADGHPQVQR-UHFFFAOYSA-N	128.106	0.624	0	40	ACAB	
Cc1cc2ncc(CCCN)cn2n1	95908659	CBPLXPAFFFWVGE-UHFFFAOYSA-N	190.250	0.929	0	40	ACAB	
C[C@H]([C@H](N)C(C)(C)C)S(C)(=O)=O	96524804	NGTWJDXWICVFSN-RQJHMYQMSA-N	193.312	0.793	0	40	ACAB	
CCn1nc(C)cc1[C@@H](O)CCN	96529933	HWCBZMVJHLGBND-VIFPVBQESA-N	183.255	0.594	0	40	ACAB	
Cc1c(N)cnn1[C@H]1CCOC1	148621689	VCHJIYGWBCJHGW-ZETCQYMHSA-N	167.212	0.735	0	40	ACAB	in-vitro
CN1N=C(Br)CC1=O	197905401	AIIGVAIOIJMZHP-UHFFFAOYSA-N	177.001	0.557	0	40	ACAB	
NC(=O)[C@]1(c2ccncc2)CCCN1	205677422	KLZZCQNDSBWPGS-SNVBAGLBSA-N	191.234	0.146	0	40	ACAB	
O=C(O)C(F)(F)[C@H]1CCCNC1	217481297	RNQWONMXDVCHSO-YFKPBYRVSA-N	179.166	0.706	0	40	ACAB	
O=c1cc(O)cnn1[C@H]1CCCO1	256055134	ZIOAICNMSCDGNX-MRVPVSSYSA-N	182.179	0.258	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@H]2C[C@H]21	257977566	JGYRIFWRPBYDKB-SRQIZXRXSA-N	141.170	0.069	0	40	ACAB	
CSc1cc(C)n2nnnc2n1	1557823	GNUFUKRIKIRYJR-UHFFFAOYSA-N	181.224	0.550	0	40	ACAB	
CCOC(=O)C1=C[C@H]2CCO[C@H]2O1	1590955	OYEXUPUOYRRWNX-MUWHJKNJSA-N	184.191	0.826	0	40	ACAB	
CNc1nc(N)nc(Cl)n1	1592070	CPJAMPPDPAMSNN-UHFFFAOYSA-N	159.580	0.149	0	40	ACAB	
Cc1cccn2nnnc12	1683869	XCHUDMUIDBXNMH-UHFFFAOYSA-N	134.142	0.433	0	40	ACAB	
Cn1c(N)nc(=S)c2[nH]cnc21	1691259	YGBPMNYZOMEJFA-UHFFFAOYSA-N	181.224	0.608	0	40	ACAB	
C[C@]1(C(=O)O)[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2	1762479	OJVQNVMHJWSOSY-JTGULSINSA-N	196.202	0.984	0	40	ACAB	
CCCCNC(=O)[C@H](C)OC(C)=O	1845609	WCNCPOAGGIARED-ZETCQYMHSA-N	187.239	0.854	0	40	ACAB	
C[C@@H]1C[C@@H](C(=O)O)N[C@@H]1C	4683408	KXOFWLUIYMOGME-PBXRRBTRSA-N	143.186	0.458	0	40	ACAB	
c1ccc(Cc2nn[nH]n2)nc1	6403053	RSFVRXVCIYJIFX-UHFFFAOYSA-N	161.168	0.186	0	40	ACAB	in-vitro
COCCNC(=O)[C@@H](N)CC(C)C	11960900	CWXFLZLSSFQJFN-QMMMGPOBSA-N	188.271	0.122	0	40	ACAB	in-vitro
CC(=O)C1=NCCC1	13305956	DQBQWWSFRPLIAX-UHFFFAOYSA-N	111.144	0.810	0	40	ACAB	endogenous,in-man
O=C1OCC/C1=C1\CCOC1	17044544	YHKVAQGJEMAZMW-SREVYHEPSA-N	154.165	0.650	0	40	ACAB	
CCN(CC)CCN1CC[C@H](CN)C1	19478247	WYDYYMWUXNUHQE-LLVKDONJSA-N	199.342	0.609	0	40	ACAB	
Cc1cc(C=O)ncn1	20443755	UVJSZAAUOFNPPG-UHFFFAOYSA-N	122.127	0.598	0	40	ACAB	in-vitro
NCCc1ncccc1F	20445908	PDNIHEMIUHJPQC-UHFFFAOYSA-N	140.161	0.722	0	40	ACAB	in-vitro
CCOC(=O)[C@H](NC)C(C)C	26481239	JEMBJPGDNVXKKI-SSDOTTSWSA-N	159.229	0.794	0	40	ACAB	
N[C@@H]1CCN(CC2CCC2)C1	37242470	MLUPXTWMGVBYCF-SECBINFHSA-N	154.257	0.820	0	40	ACAB	
O=C(O)[C@H]1C[C@H]1C(=O)N1CCCCC1	37460665	VYZIZCHBSRPEEM-SFYZADRCSA-N	197.234	0.720	0	40	ACAB	
CC(=O)[C@@]12C[C@@H]1COC2=O	38338332	VZJKPQWOJIHVMU-VDTYLAMSSA-N	140.138	0.139	0	40	ACAB	
CON(C)C(=O)c1ccoc1	38948997	MFPGWFIDJVZSPW-UHFFFAOYSA-N	155.153	0.913	0	40	ACAB	
O[C@@H]1CCC[C@@H]2CNCC[C@H]21	39059596	MGSIOPAIRPXABG-IWSPIJDZSA-N	155.241	0.757	0	40	ACAB	
O=C(O)c1cncn1-c1cccnc1	39320527	ZONSYRFPEDOCPL-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	
Nc1cc2c(cc1N)NCC2	39615241	BXDMBVPCCNLDGT-UHFFFAOYSA-N	149.197	0.819	0	40	ACAB	
c1cncc(C[C@H]2CNCCN2)c1	39952437	RRRUGXBWLCRZAJ-JTQLQIEISA-N	177.251	0.186	0	40	ACAB	
Clc1cncc(O[C@H]2CCNC2)n1	42783014	NTSBUPDIHMTBFP-LURJTMIESA-N	199.641	0.871	0	40	ACAB	
N[C@@H]1CCN(c2ncccn2)C1	45949432	JHXYAXSRWKFHEG-SSDOTTSWSA-N	164.212	0.014	0	40	ACAB	in-vitro
Cc1ccccc1OC(=O)CN	49804827	MFXOYEFVGXWGKI-UHFFFAOYSA-N	165.192	0.859	0	40	ACAB	
C[C@H]1CCO[C@H](C(=O)O)C1	59621490	LIBFSTFJECGZRQ-WDSKDSINSA-N	144.170	0.886	0	40	ACAB	
CCNCc1ccn(C)n1	70621381	JAEGNPQVVDHAID-UHFFFAOYSA-N	139.202	0.530	0	40	ACAB	
Cc1cc(=O)[nH]c(C(C)(C)N)n1	71803651	PXOCFZAFLYQNTC-UHFFFAOYSA-N	167.212	0.272	0	40	ACAB	
OCc1ccn(C(F)F)n1	72209438	QHNSEQWCTMDSMV-UHFFFAOYSA-N	148.112	0.771	0	40	ACAB	in-vitro
Cc1nnc2n1C[C@H](CO)CC2	74941910	UDYCPDPVMWJYTO-SSDOTTSWSA-N	167.212	0.141	0	40	ACAB	in-vitro
Cc1n[nH]nc1CCCN	82410212	SGBUUHYQJQZIEF-UHFFFAOYSA-N	140.190	0.004	0	40	ACAB	
Cc1ccn(C2CC2)c(=O)c1CN	82634560	UXDURNWRZPEKDT-UHFFFAOYSA-N	178.235	0.950	0	40	ACAB	
O[C@H]1CCN(CCCF)C1	88026816	FQSJNYSAZLPSBQ-ZETCQYMHSA-N	147.193	0.413	0	40	ACAB	
NCc1nc(O)c2ccncc2n1	96515747	CVUDFVMSRATJBP-UHFFFAOYSA-N	176.179	0.189	0	40	ACAB	
CS(=O)(=O)C1(CO)CC2(CC2)C1	96526991	IOHNYBTXMGZNKI-UHFFFAOYSA-N	190.264	0.336	0	40	ACAB	
CC1(C)O[C@H]1S(C)(=O)=O	96532732	NUABOKLYEKSLDL-BYPYZUCNSA-N	150.199	0.166	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](CO)CC1	100009993	KOGYKIDJFOMAOF-OCAPTIKFSA-N	172.224	0.958	0	40	ACAB	
O=C1NC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100472803	WKXVMLDGXPRZRY-DKXJUACHSA-N	151.209	0.779	0	40	ACAB	
N[C@@H]1CC12CC2	104596298	TYUSITBZTFHUJR-SCSAIBSYSA-N	83.134	0.498	0	40	ACAB	in-vitro
Cc1nc(N)ccc1[C@H]1CNC(=O)C1	199781982	TWZCYOGIPKFKSJ-SSDOTTSWSA-N	191.234	0.576	0	40	ACAB	
CS(=O)(=O)[C@H]1CC[C@H](CN)C1	216588974	YDTZTKIVSHQLTI-BQBZGAKWSA-N	177.269	0.158	0	40	ACAB	
C1C[C@@H]2NCCN(C3CC3)[C@@H]2C1	218846882	IUDYSYMQKMITLB-VHSXEESVSA-N	166.268	0.975	0	40	ACAB	
F[C@]12CNC[C@@H]1C2	219133219	HWHLKXWXORPROH-CRCLSJGQSA-N	101.124	0.318	0	40	ACAB	
CCOC(=O)[C@@H](F)C1CNC1	238855638	SHSWYKLRJCDXCD-LURJTMIESA-N	161.176	0.107	0	40	ACAB	in-vitro
O[C@H]1CC(F)(F)[C@@H]1F	616568023	XAJDIGRYVBZHHA-STHAYSLISA-N	126.077	0.724	0	40	ACAB	
CC1(C)O[C@H]2COC(=O)[C@H]2O1	154921	WHPSMBYLYRPVGU-WHFBIAKZSA-N	158.153	0.063	0	40	ACAB	
CCOC(=O)C[C@@H](O)CF	1614536	BDJOWUSSQPQXSW-RXMQYKEDSA-N	150.149	0.270	0	40	ACAB	
Cn1cnc2c(=S)[nH]c(N)nc21	1628315	VXSWGJDRVXNRKE-UHFFFAOYSA-N	181.224	0.608	0	40	ACAB	
O=C(O)c1nncs1	2548448	DERHNSJVDWFDKZ-UHFFFAOYSA-N	130.128	0.236	0	40	ACAB	
CCCn1c(N)c(CC)c(=O)[nH]c1=O	2643998	CCEQIPOSPYCTFU-UHFFFAOYSA-N	197.238	0.091	0	40	ACAB	
NC12C[C@H]3C[C@@H](C1)CC(CO)(C3)O2	3138830	ZGCYJJMQNSRQOJ-BQKDNTBBSA-N	183.251	0.613	0	40	ACAB	
O=c1cc2c(c[nH]1)CCN2	3896740	HUFACZWVOQSGOJ-UHFFFAOYSA-N	136.154	0.343	0	40	ACAB	
C[C@H](O)COC[C@H](C)OC[C@@H](C)O	4521900	LEQCJROTXBYLEU-YIZRAAEISA-N	192.255	0.170	0	40	ACAB	
COC(=O)[C@@H]1C=C[C@H](NC(C)=O)C1	5712950	NEJBWENICROWTO-SFYZADRCSA-N	183.207	0.240	0	40	ACAB	in-vitro
CCC1(CC)OC(=O)NC1=O	5819442	LANUZOBKRIJYEJ-UHFFFAOYSA-N	157.169	0.812	0	40	ACAB	
Nc1nc2cc(Cl)ccc2n1N	8652769	BWPDDCOWXFNALZ-UHFFFAOYSA-N	182.614	0.986	0	40	ACAB	
CCOC(=O)c1cn(C)nc1C(=O)O	12396047	UALULUXSZIIEKY-UHFFFAOYSA-N	198.178	0.295	0	40	ACAB	
NC[C@H]1COc2cnccc21	24320101	XNBCAYWMCFSGNW-LURJTMIESA-N	150.181	0.516	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C[C@H]2CC[C@@H]1NC2	34354608	ZIUUUKKAMFKVCY-PRJMDXOYSA-N	169.224	0.548	0	40	ACAB	
CCN[C@@H]1CCC[C@H]1O	37689584	UBDXCTQZLNZRCF-RNFRBKRXSA-N	129.203	0.509	0	40	ACAB	
C[C@]1(C(=O)O)CC[C@@]1(C)C(=O)O	39641715	UAVBJCGFDYWJAG-OCAPTIKFSA-N	172.180	0.962	0	40	ACAB	
C[C@@H](N)[C@@H](C)n1cncn1	41053903	YYLBLMYFEQNWIL-PHDIDXHHSA-N	140.190	0.186	0	40	ACAB	in-vitro
O=C(OC1CCNCC1)C1CC1	42769174	RRRMONUJWKCVHZ-UHFFFAOYSA-N	169.224	0.692	0	40	ACAB	
CCOC(=O)/C=C1/CCNC1	42784358	RGTFNXYRNPAZKE-ALCCZGGFSA-N	155.197	0.469	0	40	ACAB	
N[C@@H](CO)Cc1c(F)cccc1F	44463915	PUTYJIUDWFEQCD-ZCFIWIBFSA-N	187.189	0.827	0	40	ACAB	
C[C@H]1C(=O)[C@@H]2[C@H]1C(C)(C)S2(=O)=O	45027672	MLAJVNIJHVOVTR-ZDLURKLDSA-N	188.248	0.397	0	40	ACAB	
CON(C)C(=O)[C@H]1C[C@@H]1C	45795772	LNBSKUKOUFBCTO-WDSKDSINSA-N	143.186	0.662	0	40	ACAB	
O=C(O)C12CC(C(F)(F)F)(CN1)C2	47844955	XRVRWZGQQKRCEH-UHFFFAOYSA-N	195.140	0.756	0	40	ACAB	
CCc1nc(CN2CCNCC2)no1	49334516	AAMZEAMUYMIDRP-UHFFFAOYSA-N	196.254	0.037	0	40	ACAB	in-vitro
COC(=O)c1[nH]c(C)cc1N	57352392	RXSCMQUFCPMSOH-UHFFFAOYSA-N	154.169	0.692	0	40	ACAB	in-vitro
CC(C)C(=O)N1CCN[C@H](C)C1	62566477	XSBRBYQQZMDLOU-MRVPVSSYSA-N	170.256	0.463	0	40	ACAB	
O[C@@H](Cn1cccn1)C(F)(F)F	82680376	AVVVVWXOVBGHKI-YFKPBYRVSA-N	180.129	0.806	0	40	ACAB	
CNCc1ncccc1OC	83268258	NVPUTARHSARTCG-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	
NCC(=O)N1CCC[C@H]2CCC[C@@H]21	83700539	YKIXPMVWSVTGBV-BDAKNGLRSA-N	182.267	0.736	0	40	ACAB	
O=C(O)[C@@H](CO)n1cccc1	85225688	MSPVLXCORBFJBJ-ZCFIWIBFSA-N	155.153	0.106	0	40	ACAB	
C[C@@](O)(C(=O)O)[C@@H](N)c1ccccc1	95933489	KWMUZGYBMJUQMI-WPRPVWTQSA-N	195.218	0.522	0	40	ACAB	
CO[C@H]1[C@@H](N)C1(C)C	96509579	CNRNYTDDDOKUOC-UHNVWZDZSA-N	115.176	0.369	0	40	ACAB	
CCS(=O)(=O)C1(C(=O)O)CCC1	96510057	NMFULNBCILGVAY-UHFFFAOYSA-N	192.236	0.428	0	40	ACAB	
O=CO[C@@H]1C2C[C@@H]3C1[C@H]3C2	104045684	ZYRFBCPCNSLRCD-IKFUSPTMSA-N	138.166	0.814	0	40	ACAB	
Cn1ncc2c(=O)c(Cl)c[nH]c21	156989208	QATRIJQJWBXKQF-UHFFFAOYSA-N	183.598	0.915	0	40	ACAB	
CNc1ccn2nccc2n1	169236052	DTNOATJXJVQJQA-UHFFFAOYSA-N	148.169	0.771	0	40	ACAB	
O=c1[nH][nH]c2ccc(Cl)cc2c1=O	196544442	HKHCISOFYUOORL-UHFFFAOYSA-N	196.593	0.870	0	40	ACAB	
CN1C[C@H]2NCCC[C@@H]21	205899255	MQQXQHHMVUZZQX-RQJHMYQMSA-N	126.203	0.052	0	40	ACAB	
N[C@@H]1C[C@H]1S(=O)(=O)c1ccccc1	217982126	BCWOIEUIRGXSFG-RKDXNWHRSA-N	197.259	0.560	0	40	ACAB	
Cc1cc2n(n1)CCCO2	220432500	IAYQYIACQLHQAE-UHFFFAOYSA-N	138.170	0.974	0	40	ACAB	
Cc1cc2cnc(CO)nc2[nH]1	238514872	DXYYXIRZYJTBMF-UHFFFAOYSA-N	163.180	0.759	0	40	ACAB	
c1cnc([C@@H]2CCNCCO2)nc1	256051049	HMUMUJVBRIMPQW-QMMMGPOBSA-N	179.223	0.528	0	40	ACAB	
O=c1cc(O)cnn1[C@@H]1CCCO1	256055135	ZIOAICNMSCDGNX-QMMMGPOBSA-N	182.179	0.258	0	40	ACAB	
O=C(O)c1cnnc(NCC2CC2)c1	257197837	KNGGDWZXCLTLBC-UHFFFAOYSA-N	193.206	0.997	0	40	ACAB	
CC(C)(CO)C1=CCNCC1	258035073	PNRJDMTUVJUUJT-UHFFFAOYSA-N	155.241	0.925	0	40	ACAB	
COc1nn(C)cc1C(=O)NC1CC1	883955315	DYVWQNIZTGSPAQ-UHFFFAOYSA-N	195.222	0.321	0	40	ACAB	
C[C]1CNCCO1	1560406050	FECRZRYNFORILF-UHFFFAOYSA-N	100.141	0.158	0	40	ACAB	
Cc1n[nH]c(C)c1NC=O	39521	KOIZPEFGTQJIQK-UHFFFAOYSA-N	139.158	0.595	0	40	ACAB	
Cc1cc2c(c(Cl)n1)C(=O)NC2=O	162939	XIOFGDFAJNWLRC-UHFFFAOYSA-N	196.593	0.927	0	40	ACAB	in-vitro
CNC[C@@H](O)COCc1ccccc1	873751	ADTOEVGVYLTCTB-LLVKDONJSA-N	195.262	0.784	0	40	ACAB	in-vitro
CCOC(C)(OCC)C(=N)N	1439060	HBOMRSYSWWQJQD-UHFFFAOYSA-N	160.217	0.712	0	40	ACAB	
C=CN(C)S(C)(=O)=O	1713094	WZQIQDXPJLYRCF-UHFFFAOYSA-N	135.188	0.021	0	40	ACAB	
COC(=O)/C=C(/C)N(C)C	3846669	NQGKRGQTHRGEEM-WAYWQWQTSA-N	143.186	0.625	0	40	ACAB	
CCCCOCCOC[C@H](O)CO	5420357	MXYFKCXJUTWHLU-SECBINFHSA-N	192.255	0.173	0	40	ACAB	
NC(=O)CNC[C@@H]1Cc2ccccc21	5759721	ZXKMPBGTPDBDFU-VIFPVBQESA-N	190.246	0.401	0	40	ACAB	
Cc1cccc(CNC(=O)CN)c1	11956657	KVUWRWQMXLSQHK-UHFFFAOYSA-N	178.235	0.570	0	40	ACAB	
CSc1cn2c([n+]1C)CCC2	13116040	VCJOOHFRTLHJEM-UHFFFAOYSA-N	169.273	0.981	0	40	ACAB	
Cc1cccc(C)c1-n1nnnc1N	16953785	GUKRUMMXLOLWCY-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	
CC(C)(C)n1nnc(N)n1	17105070	GTPWIZDTYLYKQB-UHFFFAOYSA-N	141.178	0.010	0	40	ACAB	
N[C@@H](C/C=C\Cl)C(=O)O	17283835	QAHGWXYRQRKWSN-HNHRSYQESA-N	149.577	0.541	0	40	ACAB	
CNC(=O)[C@@H]1Cc2ccccc2O1	32843869	VYIRHJJEEBPLCM-VIFPVBQESA-N	177.203	0.736	0	40	ACAB	
O=C1CCCCN1CN1CCOCC1	33380916	NEDSEXCXEDYYMP-UHFFFAOYSA-N	198.266	0.289	0	40	ACAB	
NCC1(C(=O)O)CCCCC1	34202308	UAFHRUBCOQPFFM-UHFFFAOYSA-N	157.213	0.980	0	40	ACAB	in-vitro
CC[C@H](Sc1ncn[nH]1)C(=O)O	35055494	LCKGHWFQPGMYIZ-BYPYZUCNSA-N	187.224	0.760	0	40	ACAB	
C[C@H](C1CC1)N1C[C@H](C(=O)O)CC1=O	35732606	XUFYOGMNCYGKGE-HTRCEHHLSA-N	197.234	0.718	0	40	ACAB	
COC(=O)c1ccc(N)nc1OC	38312432	OATKRFSWBXGFJT-UHFFFAOYSA-N	182.179	0.459	0	40	ACAB	in-vitro
C[C@@H]1CN2CCCC[C@@H]2CN1	39113462	NFFVWTLRGWWYDK-RKDXNWHRSA-N	154.257	0.833	0	40	ACAB	in-vitro
C[C@@](O)(C(=O)O)C1CC1	40733718	RSLBTTSLQYKDLV-LURJTMIESA-N	130.143	0.232	0	40	ACAB	in-vitro
FC(F)(F)[C@H]1[C@@H]2NCCO[C@@H]21	47845008	XZVIYSKMCODTKK-VAYJURFESA-N	167.130	0.536	0	40	ACAB	
Cc1ccc2c(c1)C(=O)NC(=O)C2	57935773	QFKKPYROMTZBOA-UHFFFAOYSA-N	175.187	0.808	0	40	ACAB	
N[C@H](CO)CC(F)(F)F	70651517	CYRIDDDXXMMLMU-VKHMYHEASA-N	143.108	0.258	0	40	ACAB	in-vitro
CN1C[C@H](N)C(C)(C)C1	76572233	NRLXIAXXAJJILW-LURJTMIESA-N	128.219	0.285	0	40	ACAB	
CC(C)N(C)[C@@H]1CCCN(CCN)C1	79418995	HYHOULFBXKZEMR-LLVKDONJSA-N	199.342	0.750	0	40	ACAB	
O=c1cc(C(F)F)[nH]c2ncnn12	100803431	RLKMNQGQPSTGAH-UHFFFAOYSA-N	186.121	0.355	0	40	ACAB	
COCc1c[nH]c(C(=O)O)c1	108366627	HPGFFKIPZHRKMM-UHFFFAOYSA-N	155.153	0.859	0	40	ACAB	
C[C@@H]1CNc2[nH][nH]c(=O)c2C1	110751746	FKOULOBLHLHZPD-BYPYZUCNSA-N	153.185	0.307	0	40	ACAB	
CC(=O)O[C@H]1CC[C@@H](O)C1	116107383	BWFGXNSNXSWGQA-RQJHMYQMSA-N	144.170	0.463	0	40	ACAB	
NC[C@H]1[C@@H]2CN(c3ccncn3)C[C@H]12	247637347	FCNXFDSORRCQQY-PSVAKVPMSA-N	190.250	0.118	0	40	ACAB	
NC(=O)[C@@H](F)CC1CCC1	1537963226	CCQSSHDPZPITPY-LURJTMIESA-N	145.177	1.000	0	40	ACAB	
CC(C)[C@](C)(N)P(=O)(O)O	2389356	NANISUSRVMESCE-RXMQYKEDSA-N	167.145	0.495	0	40	ACAB	
CC(=O)c1c(O)oc(C)cc1=O	3914109	JEQRBTDTEKWZBW-UHFFFAOYSA-N	168.148	0.856	0	40	ACAB	biogenic
Cc1n[nH]c2c(=S)[nH]c(=O)[nH]c12	4880137	YQBUPWSTBDQFOF-UHFFFAOYSA-N	182.208	0.617	0	40	ACAB	
CN(C)c1nc2cncnc2[nH]1	8581310	WNLBOWJFJNZYPN-UHFFFAOYSA-N	163.184	0.419	0	40	ACAB	
CNC[C@@]12C=C[C@@](C)(C[C@H](O)C1)O2	13410207	GYFKEMWJNPKAJW-LPEHRKFASA-N	183.251	0.444	0	40	ACAB	
O=c1cc2ccccc2n[nH]1	15767326	CXUGAWWYKSOLEL-UHFFFAOYSA-N	146.149	0.923	0	40	ACAB	
Oc1c2c(nc3ncnn13)CCC2	18219272	QYFDWTZVAPUJBO-UHFFFAOYSA-N	176.179	0.319	0	40	ACAB	
O=C(CC1CCNCC1)N1CCCC1	19424546	OCNFACQIYAGJJE-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	in-vitro
CC(C)(C)OC[C@@H](O)CN	20513480	ZKHHFKLWZNETDR-LURJTMIESA-N	147.218	0.121	0	40	ACAB	
COc1c[nH]c(=O)c2[nH]ccc12	22060336	KZKAJMZNTBJUNK-UHFFFAOYSA-N	164.164	0.865	0	40	ACAB	in-vitro
Cc1cccc2c1[C@@H](O)C(=O)N2	32134133	RMWYLIYSSGZTJQ-MRVPVSSYSA-N	163.176	0.981	0	40	ACAB	
O=Cc1nc2c[nH]cnc-2n1	32213635	CBAXVPCTBZORMR-UHFFFAOYSA-N	148.125	0.117	0	40	ACAB	
CNP(=O)(OC)OC	33986378	DWCRHUWVDSHYPO-UHFFFAOYSA-N	139.091	0.607	0	40	ACAB	
CCOC(=O)/C=C1/CCCN1	38265465	LHJWLENSDKDMPJ-SREVYHEPSA-N	155.197	0.817	0	40	ACAB	
COC(=O)c1[nH]cnc1C=O	39057760	LWXHPIQSFAYGAP-UHFFFAOYSA-N	154.125	0.009	0	40	ACAB	
Cc1ccc(C(N)=O)nc1	39063579	VFNBCOKXIDBFOC-UHFFFAOYSA-N	136.154	0.489	0	40	ACAB	in-vitro
O=C1N[C@@H]2CC[C@H]1C2	39390141	UIVLZOWDXYXITH-CRCLSJGQSA-N	111.144	0.285	0	40	ACAB	
CC(C)(C(=O)O)N1CCOC1=O	40911345	NNCIBJGHNROTNO-UHFFFAOYSA-N	173.168	0.302	0	40	ACAB	in-vitro
CCC[C@H](CN)C(=O)O	44396312	SPVZHUGRMDRKAC-RXMQYKEDSA-N	131.175	0.446	0	40	ACAB	in-vitro
CN[C@H]1CCN(CC(F)(F)F)C1=O	49647578	LBAHDDQZOVYEQJ-YFKPBYRVSA-N	196.172	0.369	0	40	ACAB	in-vitro
Cc1cc(-n2nccc2N)ncn1	49960753	VSYYHNJMKIMHHS-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	in-vitro
CC[C@H](C)[C@H](CN)NC	50269975	OWWSIPIIMBTABG-BQBZGAKWSA-N	130.235	0.579	0	40	ACAB	
Nc1cn(-c2ccc(F)cc2)nn1	74306638	WVSGTABKUZAKPY-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
CN(C)C(=O)[C@@H]1CCCCCN1	81012993	YDFHOZUUROPJNZ-QMMMGPOBSA-N	170.256	0.607	0	40	ACAB	
CCNC[C@H](O)C(F)(F)F	82680444	JMZHIEFIHACQKS-BYPYZUCNSA-N	157.135	0.519	0	40	ACAB	in-vitro
N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2	84136972	XTRAFRAABTWAQF-PRJMDXOYSA-N	153.225	0.903	0	40	ACAB	in-vitro
CNC(=O)[C@H]1C[C@@H]2CC(=O)[C@H]1C2	85385514	WHQJQNXRFYMTCY-VQVTYTSYSA-N	167.208	0.348	0	40	ACAB	
Cn1ccc([C@H](O)C2(CN)CCC2)n1	85396387	QFQBQUOCTDKBEM-VIFPVBQESA-N	195.266	0.583	0	40	ACAB	
NNCc1cccc2c1OCO2	90613332	XXZDEAWLCUEBEN-UHFFFAOYSA-N	166.180	0.379	0	40	ACAB	
OC[C@@H]1[C@@H](CO)[C@@H]2CC[C@@H]1C2	100403337	YSVZGWAJIHWNQK-HXFLIBJXSA-N	156.225	0.633	0	40	ACAB	
CC1(C)OC(=O)C=C1O	101704967	DQOQTAIZIDYCLB-UHFFFAOYSA-N	128.127	0.764	0	40	ACAB	
OC1([C@@H]2CCNC2)CC1	104695055	WYKFREDGEVUNBV-ZCFIWIBFSA-N	127.187	0.121	0	40	ACAB	
O=C1[C@@H]2CC[C@@H]1CC(O)C2	137194488	RFMMNOLMTJLPQJ-PHDIDXHHSA-N	140.182	0.736	0	40	ACAB	
O=C1C=N[C@H]2CCCC[C@@H]2N1	143181566	LHRGOVPAWZDMDA-BQBZGAKWSA-N	152.197	0.498	0	40	ACAB	
COC(=O)[C@H]1CNC[C@H]1C1CC1	143995138	HCMJOTMAYTXGHE-YUMQZZPRSA-N	169.224	0.405	0	40	ACAB	
CCOC(=O)C1=NN[C@@H](C(F)F)C1	217740916	DTWLXDXYNHNZOA-SCSAIBSYSA-N	192.165	0.533	0	40	ACAB	
N=C(N)[C@@H]1CCc2n[nH]cc2C1	575422415	BTNGPKWSRLDRCR-RXMQYKEDSA-N	164.212	0.451	0	40	ACAB	
COc1cc(N)c(CO)c(OC)c1	575442070	GTQUOILIGUXIRC-UHFFFAOYSA-N	183.207	0.778	0	40	ACAB	
Cc1oncc1Cn1ncccc1=O	585383834	GGMOAMHHKPWJIK-UHFFFAOYSA-N	191.190	0.588	0	40	ACAB	
CCN1N=C([C@@H]2CCOC2)CC1=O	634584590	HKGIQQOOYOGGQC-SSDOTTSWSA-N	182.223	0.631	0	40	ACAB	
CN(C(=O)C1CCC1)[C@H]1COC[C@H]1O	708602018	KBDRSGORPGSESR-DTWKUNHWSA-N	199.250	0.005	0	40	ACAB	
O=C(Nc1nncs1)[C@@H]1CCCO1	483477	HWOVGHHVAUYFGZ-YFKPBYRVSA-N	199.235	0.656	0	40	ACAB	
CC(C)C(=O)CP(=O)(O)O	1572444	UJBOAPQQVIKFHR-UHFFFAOYSA-N	166.113	0.389	0	40	ACAB	in-vitro
CC(=O)NCCCN(C)C	1600947	OHLICMMXIJECIN-UHFFFAOYSA-N	144.218	0.074	0	40	ACAB	
Cn1c2c(sc1=O)CCC2	1656003	RTAMLVYLICXSPG-UHFFFAOYSA-N	155.222	0.936	0	40	ACAB	
Cc1nc2c3cnn(C)c3ncn2n1	2802904	SLLKMZCUISCHLP-UHFFFAOYSA-N	188.194	0.319	0	40	ACAB	
CC(C)N1C[C@H](C)C(=O)NC1=S	4803780	BQRHPWZILBKWFY-LURJTMIESA-N	186.280	0.748	0	40	ACAB	
COC(=O)CN1CCC[C@@H](C)C1	14193748	XUCOFVLYKILFMG-MRVPVSSYSA-N	171.240	0.891	0	40	ACAB	
CC(C)[C@]1(O)CC[C@@](C)(O)[C@@H](O)C1	14588520	RKROZYQLIWCOBD-AEJSXWLSSA-N	188.267	0.669	0	40	ACAB	biogenic,in-vitro
CCCCOC(=O)c1c[nH]cnc1=O	17042128	BYGNCSABQMXWBF-UHFFFAOYSA-N	196.206	0.727	0	40	ACAB	
CN1CCCN(C)C1	19319552	DCPLDPXQOOHYSU-UHFFFAOYSA-N	114.192	0.211	0	40	ACAB	
O=C(NCC1CC1)[C@@H]1CCCO1	32776922	AVXOYKJIZFVYRX-QMMMGPOBSA-N	169.224	0.692	0	40	ACAB	
C[C@H](O)C(=O)NCc1ccccn1	34115714	UDRXZWWLNUSHFH-ZETCQYMHSA-N	180.207	0.079	0	40	ACAB	in-vitro
O=C1CN[C@H]2CCCC[C@@H]2N1	34188973	JPYREMMLJKWDCF-BQBZGAKWSA-N	154.213	0.017	0	40	ACAB	in-vitro
COC(=O)C12CCN(CC1)CC2	34370434	IEVLTLPETASBIA-UHFFFAOYSA-N	169.224	0.645	0	40	ACAB	in-vitro
O=C1CC[C@H](CO)C1	34566529	ZUDJASYMJNCZKF-YFKPBYRVSA-N	114.144	0.348	0	40	ACAB	biogenic
CN(C)C1CCN(CCCO)CC1	35247952	UNURFTDVMBFHEI-UHFFFAOYSA-N	186.299	0.395	0	40	ACAB	in-vitro
Nc1cccc(C(=O)NC2CC2)n1	51069212	SGCNFRHRPCRYIF-UHFFFAOYSA-N	177.207	0.556	0	40	ACAB	
CCOC(=O)c1cnc(C(=O)O)cn1	59970749	MEUJRSFWOVYXNW-UHFFFAOYSA-N	196.162	0.352	0	40	ACAB	
O=S(=O)(NC1CC1)N1CCCC1	70225513	UMEVTQOSLIUPTO-UHFFFAOYSA-N	190.268	0.079	0	40	ACAB	
N=C(N)SC[C@H]1CCCO1	71980707	SUOHEWRKLYSLCF-RXMQYKEDSA-N	160.242	0.792	0	40	ACAB	
COc1cc([C@@H](N)CO)ccn1	75085405	AHCHLOHTGRFVDW-ZETCQYMHSA-N	168.196	0.082	0	40	ACAB	
CN[C@H]1COC(C)(C)O1	79897157	KSUOODHGNBDGGQ-RXMQYKEDSA-N	131.175	0.315	0	40	ACAB	
C[C@@H](N)c1cc(O)n[nH]1	82411322	WIMQLASIBZZYEZ-GSVOUGTGSA-N	127.147	0.135	0	40	ACAB	
O[C@H]1CCN(CC2(O)CCCCC2)C1	83585992	DTQSQDDTGQMKLV-JTQLQIEISA-N	199.294	0.748	0	40	ACAB	
CO[C@@H]1CCCN[C@@H]1C	87154113	SPILUMGVQAJPLM-RNFRBKRXSA-N	129.203	0.773	0	40	ACAB	
Cn1ncc2[nH]ccc(=O)c21	89157535	PCKUFYIQAHVKSV-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	in-vitro
CC[C@@H]([C@H](N)C1CC1)S(C)(=O)=O	96524923	DMIOCDDHDMUXTM-JGVFFNPUSA-N	191.296	0.547	0	40	ACAB	
CN1C[C@]2(C)CNC[C@@](C)(C1)C2	100116508	MABDHNXQYBSZCB-UWVGGRQHSA-N	168.284	0.938	0	40	ACAB	
CCc1c(C)[nH]c2ncnn2c1=O	100137490	NNSSJVCLVPSZNF-UHFFFAOYSA-N	178.195	0.288	0	40	ACAB	
NC[C@@H]1C[C@@H]2C=C[C@@H]1O2	103635912	OUUFJVPPPLAXOC-ACZMJKKPSA-N	125.171	0.289	0	40	ACAB	
N[C]1C=C=CC=N1	329788105	NJKFTNAFVFBEDI-UHFFFAOYSA-N	93.109	0.230	0	40	ACAB	
Cc1nn(CC(F)(F)F)c(=O)n1C	585651258	LTKUWIQDYZFUAC-UHFFFAOYSA-N	195.144	0.453	0	40	ACAB	
CCn1nnnc1-c1cccnc1O	685938474	UJPFZYWFRCPOAI-UHFFFAOYSA-N	191.194	0.461	0	40	ACAB	
NC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O	1953846862	PJARUKXCFRFPOP-WNJXEPBRSA-N	183.207	0.219	0	40	ACAB	
CCCOP(=O)(O)O	1673624	MHZDONKZSXBOGL-UHFFFAOYSA-N	140.075	0.506	0	40	ACAB	
CC(C)(O)[C@@H]1CCCCN1	4416061	LWQKTFFRBALRAP-ZETCQYMHSA-N	143.230	0.899	0	40	ACAB	
O=C1O[C@@H]2C[C@@H]3C[C@H]2[C@H]1[C@@H]3C(=O)O	4428461	HAQPSNHNVBEWRO-CJZRUXIPSA-N	182.175	0.269	0	40	ACAB	
O=C1CSC(N2CCCC2)=N1	5375234	VCGSSAGNGZCUPJ-UHFFFAOYSA-N	170.237	0.712	0	40	ACAB	
COC(=O)[C@H](O)c1ccco1	5700954	AOCNXXRNLGYQJO-ZCFIWIBFSA-N	156.137	0.486	0	40	ACAB	
Nc1ccc([C@@H]2OCOC[C@@H]2O)cc1	8782747	ZARWRSAEAFVTAB-UWVGGRQHSA-N	195.218	0.675	0	40	ACAB	
O=c1[nH]ncn1-c1ccccc1	13597191	UYVVGXZLFHZTKT-UHFFFAOYSA-N	161.164	0.561	0	40	ACAB	in-vitro
Oc1ccc2[nH]nc(O)c2c1	14983640	IWAVRNMDRLJANM-UHFFFAOYSA-N	150.137	0.974	0	40	ACAB	
CCN(CC)CCC(=N)N	19423344	AXHIYJBFXZAKLA-UHFFFAOYSA-N	143.234	0.654	0	40	ACAB	
CC(C)CNC(=O)[C@H](N)C(C)C	19477126	GCNQFWALMAHDQL-MRVPVSSYSA-N	172.272	0.742	0	40	ACAB	
C[C@@H](N)C(=O)C(F)(F)F	20285513	XDSRRWBHHSHTGP-UWTATZPHSA-N	141.092	0.465	0	40	ACAB	
CN(C)[C@H](CN)c1cccn1C	26510970	LZCLIFBUFGFUEP-SECBINFHSA-N	167.256	0.587	0	40	ACAB	
O=C(O)C=C1CCNCC1	34588577	JJFAECSHCUBLPC-UHFFFAOYSA-N	141.170	0.381	0	40	ACAB	in-vitro
C=CS(=O)(=O)N1CCCC1	35322830	MZRYWKDCEDIJKR-UHFFFAOYSA-N	161.226	0.556	0	40	ACAB	
C[C@H](Nc1cnccn1)C(=O)O	35407324	HHPOTEDHKHCARL-YFKPBYRVSA-N	167.168	0.362	0	40	ACAB	
C[C@H](N)C(=O)N[C@H](C)c1ccccn1	35694967	QQBBHWHNZNXGDW-JGVFFNPUSA-N	193.250	0.606	0	40	ACAB	
CN[C@H](C(N)=O)c1ccccc1	37855714	YYMHHPFPTALMCY-QMMMGPOBSA-N	164.208	0.432	0	40	ACAB	
C[C@@](N)(Cc1ccncc1)C(=O)O	39236312	FYXUEVYRXPRJQA-SECBINFHSA-N	180.207	0.426	0	40	ACAB	
CCc1nc([C@@H](C)N)n[nH]1	48630929	JYXQLWGUUVLZPQ-SCSAIBSYSA-N	140.190	0.387	0	40	ACAB	in-vitro
COCCn1cccc(N)c1=O	50445455	YXYHIBLKUIMAOT-UHFFFAOYSA-N	168.196	0.077	0	40	ACAB	
OCCCN1C2CCC1CC2	64874284	KQZDEJLQYMEISF-UHFFFAOYSA-N	155.241	0.996	0	40	ACAB	
Cn1cnc(CCC(=O)O)c1	71493998	VLTORHZJVJLPOF-UHFFFAOYSA-N	154.169	0.437	0	40	ACAB	
Nc1cccc2c1C(=O)NCC2	71494620	QGYFDZNNDMJSJB-UHFFFAOYSA-N	162.192	0.555	0	40	ACAB	
Fc1cnc(NC2CCNCC2)nc1	72203000	LHSROUVUVLOKCH-UHFFFAOYSA-N	196.229	0.780	0	40	ACAB	
CC(C)(C)C[C@H](N)[C@]1(O)CCOC1	74278667	KKAHOMUELLTKBH-WPRPVWTQSA-N	187.283	0.901	0	40	ACAB	
O=c1[nH]ncc2cc[nH]c12	82410921	GCZDEDRWKMORDZ-UHFFFAOYSA-N	135.126	0.251	0	40	ACAB	
Cc1cnc(CN2CCNCC2)o1	82534083	LVWBNRIUZQDGEW-UHFFFAOYSA-N	181.239	0.388	0	40	ACAB	
NC[C@H](O)CCC(F)(F)F	83137801	TWWZAJFYHWSJHX-SCSAIBSYSA-N	157.135	0.649	0	40	ACAB	
NCC1(OC(F)F)CCOCC1	83413397	JGDICUDVHSDOPK-UHFFFAOYSA-N	181.182	0.734	0	40	ACAB	in-vitro
Cc1cc2n(n1)CCN2	84236305	ZPBDVKXZYOMZLC-UHFFFAOYSA-N	123.159	0.617	0	40	ACAB	
CCCCS(=O)(=O)NC[C@H]1CO1	95097010	KRUPDYOPUIYEED-ZETCQYMHSA-N	193.268	0.105	0	40	ACAB	
COC(=O)[C@]12CCC[C@@H]1CNC2	95348055	HFQYLMMYIGSJBU-APPZFPTMSA-N	169.224	0.549	0	40	ACAB	
O=C(NC1CCC1)[C@H]1C[C@]12CCNC2	96075113	XFELTZMZZOPAKL-KOLCDFICSA-N	194.278	0.655	0	40	ACAB	
CCO[C@H]1CO[C@@]2(CCCNC2)C1	96223532	GHZKZEAEMVCGMR-ZJUUUORDSA-N	185.267	0.934	0	40	ACAB	
CCOC(=O)[C@H]1O[C@H]1c1cncnc1	96529773	HXOUWPSKNNOOKQ-YUMQZZPRSA-N	194.190	0.480	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@H]1[C@H]2C(=O)O	100477516	ADRXIUGRBQVNBG-GBNDHIKLSA-N	155.197	0.444	0	40	ACAB	
CC(C)C1=NN(CCO)C(=O)C1	100865011	FOVAPDQOEYNIIV-UHFFFAOYSA-N	170.212	0.223	0	40	ACAB	
COc1cccc2c1CC[C@]2(N)CO	107424608	MLIRBZHGONGQNF-NSHDSACASA-N	193.246	0.788	0	40	ACAB	
CC1(C)C[C@@H]2CNC(=O)CN2C1	606301644	SRJSIBBTFOUUPT-SSDOTTSWSA-N	168.240	0.217	0	40	ACAB	
CN(c1cnccn1)[C@H]1CCC[C@H]1O	709627331	YEGHHVSSKVUYSE-DTWKUNHWSA-N	193.250	0.826	0	40	ACAB	
CCCn1cc(C(=O)N(C)C)c(N)n1	1548919391	PIKSMUFETTUZFP-UHFFFAOYSA-N	196.254	0.577	0	40	ACAB	
CNC(=O)c1ccc2c(c1)nnn2C	479812	BCDGMIKRUDBMCX-UHFFFAOYSA-N	190.206	0.328	0	40	ACAB	
Cc1cc(SCC(=O)O)ncn1	1286546	CFSNFUIDTYQLSG-UHFFFAOYSA-N	184.220	0.962	0	40	ACAB	
NOCc1cscn1	1704689	DQJUWSOZRIKHQI-UHFFFAOYSA-N	130.172	0.533	0	40	ACAB	
NCC12C3C4C5C3C1C5C42	1713313	CRHYPLCALPANOH-UHFFFAOYSA-N	133.194	0.313	0	40	ACAB	
CCCCc1c[nH]c(=O)[nH]c1=O	1871331	CFGDUDUEDQSSKF-UHFFFAOYSA-N	168.196	0.406	0	40	ACAB	
NCCc1nc(-c2ccncc2)n[nH]1	4384579	OWEZDZAQFHXJCL-UHFFFAOYSA-N	189.222	0.368	0	40	ACAB	
O=C1[C@H](O)CCN1C1CCCCC1	5413342	DOYJWZYLOQTRFQ-SECBINFHSA-N	183.251	0.912	0	40	ACAB	
CCSC[C@H](NC(C)=O)C(=O)O	5921849	BSVHABSINROVJJ-LURJTMIESA-N	191.252	0.329	0	40	ACAB	in-vitro
C[C@@H](CSCCN)C(=O)O	6020913	UFRVABODKAYFCB-YFKPBYRVSA-N	163.242	0.399	0	40	ACAB	endogenous,in-man
COCCCNC(=O)C1CC1	6126460	GOOQPJRVJOLIMJ-UHFFFAOYSA-N	157.213	0.549	0	40	ACAB	
CC[C@]1(C)COCCN1	11950178	XESSAGYMZVFWNO-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	in-vitro
Cc1cc(CN2CCC(N)CC2)no1	12398764	AKYPMUXXZDMXFD-UHFFFAOYSA-N	195.266	0.906	0	40	ACAB	
C[C@@H](NN)c1cccc(O)c1	19399360	DHCIEOLMZMJEQR-ZCFIWIBFSA-N	152.197	0.917	0	40	ACAB	
C[C@@H]1CN(CCC(=N)N)C[C@@H](C)O1	19428257	QMZHYAVIOCGEBN-HTQZYQBOSA-N	185.271	0.422	0	40	ACAB	in-vitro
CNc1cncc([C@H]2CCCN2)n1	19686641	HBIPVXBHNDZQJP-SSDOTTSWSA-N	178.239	0.943	0	40	ACAB	
Cc1ccccc1C[C@@H](N)CO	20268015	YVWFFJRQKHLWQV-SNVBAGLBSA-N	165.236	0.857	0	40	ACAB	in-vitro
CCN(CC)C(=O)[S@](C)=O	22063006	FQSRGOGWCPXJIN-SNVBAGLBSA-N	163.242	0.827	0	40	ACAB	in-vitro
CCOc1cc(CN)ccn1	22170631	HTHXFXLHFSGNOE-UHFFFAOYSA-N	152.197	0.939	0	40	ACAB	in-vitro
COC(=O)c1nc(O)ncc1Cl	26441075	ATBCOWHAVCMDEN-UHFFFAOYSA-N	188.570	0.622	0	40	ACAB	
COCc1nc(C)ncc1C(=O)O	34333222	IMAYEXJSOGRCSK-UHFFFAOYSA-N	182.179	0.630	0	40	ACAB	
Cc1ccc(S(N)(=O)=O)o1	34545688	QFVRGWDWLKEIRP-UHFFFAOYSA-N	161.182	0.235	0	40	ACAB	
CC(C)n1nccc1NC(=O)[C@H](C)N	40456438	CLZQKCQYFBLECB-ZETCQYMHSA-N	196.254	0.750	0	40	ACAB	
CC[C@H](C)C1=NNC(S)=NN1	49474181	LGSWTMRYIGYUGH-BYPYZUCNSA-N	172.257	0.740	0	40	ACAB	
CC1(C)COC[C@@H](CN)O1	66055000	WNXXIZJLBHJTQN-ZCFIWIBFSA-N	145.202	0.139	0	40	ACAB	
Cc1nc2c(o1)CCN(C)C2	66354610	UVUINWPRZKSAHB-UHFFFAOYSA-N	152.197	0.971	0	40	ACAB	in-vitro
CN1CC2(CCCCN2)C1	82410170	QSNDDQRDKONJEQ-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	
O=C(O)C1(C2CCNCC2)CC1	82854370	RKTYLKYUDUAVDF-UHFFFAOYSA-N	169.224	0.851	0	40	ACAB	
OCc1cncn1Cc1ccncc1	85200111	VQQPXCCQXVNEAO-UHFFFAOYSA-N	189.218	0.819	0	40	ACAB	
CN(C)C(P)N(C)C	91368742	HTYHVXLRDVVQMK-UHFFFAOYSA-N	134.163	0.268	0	40	ACAB	
C[C@@H](Oc1cnn(C)c1)C(=O)O	96510731	QAVNHRKZSSYFTG-RXMQYKEDSA-N	170.168	0.272	0	40	ACAB	
O=C1NC(=O)[C@H](c2ccco2)N1	100394513	FRUPUSOXGOBUQA-YFKPBYRVSA-N	166.136	0.160	0	40	ACAB	
O[C@H]1[C@H]2[C@H]3C[C@H]4[C@H]2[C@H](O)[C@@H]2[C@@H]1[C@H]3[C@H]24	100817720	RQPANVDSQXLBNR-RWGJIGTCSA-N	178.231	0.096	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@H](O)[C@H]1C2	242648329	QSRVENCBHBYUQC-HSNKUXOKSA-N	170.208	0.566	0	40	ACAB	
CC[C@H](F)C1CNC1	257830043	JDFNEVRFIPIVPE-LURJTMIESA-N	117.167	0.954	0	40	ACAB	
Cn1cccc1[C@H]1CNC[C@@H]1C(=O)O	409422454	GAROEAIEAAURSV-YUMQZZPRSA-N	194.234	0.413	0	40	ACAB	
c1cnc(O[C@@H]2CCOC2)nc1	585653800	LBDAHNOIXNUOBA-SSDOTTSWSA-N	166.180	0.644	0	40	ACAB	
COc1cnn(C)c(=O)c1Cl	153236	OGHGGBMXRUJBAF-UHFFFAOYSA-N	174.587	0.442	0	40	ACAB	in-vitro
CCOC(=O)/C=C/N1CC1	1575709	OICDJJATTQWQLV-ONEGZZNKSA-N	141.170	0.379	0	40	ACAB	
CCCCCN(CCO)CCO	1604105	QATXMCVRIZSPJU-UHFFFAOYSA-N	175.272	0.463	0	40	ACAB	
O=C(O)CNc1nccs1	1731413	OVWDBMBPUMMLCA-UHFFFAOYSA-N	158.182	0.640	0	40	ACAB	in-vitro
NC(=O)[C@H]1C=CCC1	1732795	PGPGBZHKWQKWQO-YFKPBYRVSA-N	111.144	0.438	0	40	ACAB	
O=C(O)c1ncsc1C(=O)O	3650097	HFHARFNUBJTTGI-UHFFFAOYSA-N	173.149	0.540	0	40	ACAB	
CC1=NN(C(N)=O)C(C)(C)C1	4530442	CXBWZJMJUREABJ-UHFFFAOYSA-N	155.201	0.925	0	40	ACAB	
C[C@H]1Cn2c(n[nH]c2=O)S1	4761202	SOBBOSWUKCZSDK-VKHMYHEASA-N	157.198	0.066	0	40	ACAB	
NC[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1CN	5134729	RPYFJVIASOJLJS-OJOKCITNSA-N	154.257	0.566	0	40	ACAB	in-vitro
C[C@@H](NC(=O)C(C)(C)C)C(=O)O	11888796	YZCGBCIVGWGNAU-RXMQYKEDSA-N	173.212	0.622	0	40	ACAB	
CC[C@H](O)[C@H](C)C(=O)OC	14491096	DPSANHWICFQPHY-WDSKDSINSA-N	146.186	0.566	0	40	ACAB	in-vitro
CC[C@@H]1C(=O)NC[C@@H]1C	16696624	BQFBBOGYICCLDL-WDSKDSINSA-N	127.187	0.779	0	40	ACAB	
C[C@@H](NN)[C@@H]1COc2ccccc2O1	19168598	ZQUXELWRWSBIFN-XCBNKYQSSA-N	194.234	0.678	0	40	ACAB	
O=C(O)CC[C@@H]1CCS(=O)(=O)C1	20269145	GHYZWIFDBHNFSU-ZCFIWIBFSA-N	192.236	0.286	0	40	ACAB	
C[C@H](N)C(=O)NCc1cccc(F)c1	20473662	CWEMWGFQSOSEFP-ZETCQYMHSA-N	196.225	0.789	0	40	ACAB	
N=C1NCc2cccnc21	25923646	RZZJEWKTHPSGHR-UHFFFAOYSA-N	133.154	0.510	0	40	ACAB	
Cn1cc(-c2cc(CO)no2)cn1	26545399	QORSPABEMGNNSK-UHFFFAOYSA-N	179.179	0.567	0	40	ACAB	
N[C@@H]1CCN(c2ccccc2)C1=O	33852461	CLKQZOVQZNETMH-SECBINFHSA-N	176.219	0.751	0	40	ACAB	in-vitro
CC[C@@H](N)c1ncon1	36762090	ILLPSZNJSGSYCG-SCSAIBSYSA-N	127.147	0.479	0	40	ACAB	
CC(C)NCCS(C)(=O)=O	37489347	WIDXEYILRKFVGH-UHFFFAOYSA-N	165.258	0.029	0	40	ACAB	in-vitro
CCOC(=O)c1n[nH]c(C2CC2)n1	71009369	FXEFIXLGZNDYLD-UHFFFAOYSA-N	181.195	0.859	0	40	ACAB	in-vitro
Cc1cc(C)c2[nH]nnc2n1	71255535	RMLOUEBLXMNXLY-UHFFFAOYSA-N	148.169	0.970	0	40	ACAB	
CSc1c(C(=O)O)cnn1C	72226693	LRJYTVGIPZEDAY-UHFFFAOYSA-N	172.209	0.840	0	40	ACAB	in-vitro
NC(=O)[C@H]1CCCN1CC1CC1	78217343	YBLZWBIWBBPJLF-MRVPVSSYSA-N	168.240	0.346	0	40	ACAB	
c1cn(C[C@@H]2CCCNC2)nn1	82164499	GUDDJEMXGSJOAS-MRVPVSSYSA-N	166.228	0.278	0	40	ACAB	in-vitro
C[C@H]1CCNCCO1	82835622	OHRBILWMOMYHED-LURJTMIESA-N	115.176	0.385	0	40	ACAB	
NC[C@H](O)c1cccc2c1CCO2	82871196	RWKKXUQCZCVVFK-VIFPVBQESA-N	179.219	0.614	0	40	ACAB	
O=C(OCc1ccccc1)C1CNC1	84407422	JXVNTPRVJHOSJW-UHFFFAOYSA-N	191.230	0.949	0	40	ACAB	in-vitro
O=C1CO[C@@H](c2cccs2)CN1	85210541	DJFCDWXCPJYHJJ-ZCFIWIBFSA-N	183.232	0.936	0	40	ACAB	
O[C@H]1C[C@H]2[C@H]3C=C[C@@H]3[C@H]12	101138848	HJPVPWWTCXGCNP-WXUMCUSRSA-N	122.167	0.799	0	40	ACAB	
C1[C@H]2[C@H]3CN4[C@@H]2C[C@@H]1[C@H]34	104137979	OHFFNFOHJNOFTD-OZRXBMAMSA-N	121.183	0.709	0	40	ACAB	
CCN[C@@H]1CCCC[C@@H]1N	164893069	QPURWOMXQWVYKL-JGVFFNPUSA-N	142.246	0.866	0	40	ACAB	
Cn1nc(OCCN)c2ccccc21	213539653	OAYSWEAEFSUYBB-UHFFFAOYSA-N	191.234	0.911	0	40	ACAB	
CC[C@@H](CCO)NC1CSC1	379194955	WARDWQNYTSNLJD-ZETCQYMHSA-N	175.297	0.852	0	40	ACAB	
Nc1ncc(F)c2nc[nH]c12	616569201	OFTKQLPOXRUXFE-UHFFFAOYSA-N	152.132	0.679	0	40	ACAB	
Cc1cncc(OC[C@H]2CCO2)n1	1889071890	DAUWCJLAEJFQPN-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
Nc1nncc(Cl)c1N	967252	PNBQDPKAVHCKBI-UHFFFAOYSA-N	144.565	0.294	0	40	ACAB	
CC(=O)c1cc[n+]([O-])cc1	1582936	GUHDDRZAZNIQJB-UHFFFAOYSA-N	137.138	0.523	0	40	ACAB	
NC[C@H]1C2CCC(CC2)[C@H]1CN	1676654	QDLYGXRYPVLJEY-OXYCZDQYSA-N	168.284	0.956	0	40	ACAB	
CC(=O)OC[C@@H]1COCOC1(C)C	2045304	IETQRMVBXKPEOE-QMMMGPOBSA-N	188.223	0.949	0	40	ACAB	
CCN(CC)C(=O)CN1CCCC1=O	3164795	OIOJCWTYNJZZAZ-UHFFFAOYSA-N	198.266	0.477	0	40	ACAB	
Cc1cc(O)nn2ncnc12	5800410	CIPVLWWCNPCPKR-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
CCCn1cnnc1N	5844993	SFYKXXAKLXIRDR-UHFFFAOYSA-N	126.163	0.270	0	40	ACAB	
O=C1CCC(=O)N1C[C@H]1CCCO1	8434743	NJRGWHMSPXIAQZ-SSDOTTSWSA-N	183.207	0.314	0	40	ACAB	
CC1(C)OC[C@H](/C=C/CO)O1	8700010	OZYZQEWPEYGVRU-SDLBARTOSA-N	158.197	0.686	0	40	ACAB	
C[C@H]1C[C@@H](C)CN(S(C)(=O)=O)C1	12341802	MYAOILABWRNSEO-OCAPTIKFSA-N	191.296	0.924	0	40	ACAB	
C[C@@H]1CC[C@H](NN2CCN(C)CC2)C1	19169838	RLNMTOWGZNQNQT-MNOVXSKESA-N	197.326	0.927	0	40	ACAB	
CS(=O)(=O)[C@H]1CCC[C@H](N)C1	19421966	AKOGHTLFCULLKV-BQBZGAKWSA-N	177.269	0.301	0	40	ACAB	in-vitro
O=NN1CSC[C@@H]1C(=O)O	31351567	LGLMHMRNPVACGS-GSVOUGTGSA-N	162.170	0.127	0	40	ACAB	endogenous,in-man
CCNCC(OC)OC	33608631	BNTDCSJFYZPOMC-UHFFFAOYSA-N	133.191	0.215	0	40	ACAB	
Nc1c(C(=O)O)nnc2ccccc12	33893236	HBFRLZPYEYCGTQ-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
NC(=O)[C@@H](N)c1ccccc1F	37460236	DVVPRHYWEYAICY-ZETCQYMHSA-N	168.171	0.311	0	40	ACAB	in-vitro
O[C@@H]1CCC[C@@H]1n1cccn1	37694463	BOKRXYSLZWESBK-JGVFFNPUSA-N	152.197	0.969	0	40	ACAB	
NS(=O)(=O)c1cccc(C=O)c1	39053983	FMWFGTCTSJNEDX-UHFFFAOYSA-N	185.204	0.147	0	40	ACAB	in-vitro
CC(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C	39070330	DBIPVNZNXKVLTL-RITPCOANSA-N	156.181	0.932	0	40	ACAB	
Nc1nc([C@@H](N)c2ccccc2)n[nH]1	41050705	FKFZOEBSCVGUEC-ZETCQYMHSA-N	189.222	0.435	0	40	ACAB	
Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1N	42040514	LHDQGIBOUWGEEL-UHFFFAOYSA-N	190.206	0.656	0	40	ACAB	in-vitro
COCCOc1cc(N)ccn1	43569450	LXAHVQMTGOPYDQ-UHFFFAOYSA-N	168.196	0.689	0	40	ACAB	
CCn1cc(CNCCN(C)C)cn1	50539449	UNGWAODXLCNWSO-UHFFFAOYSA-N	196.298	0.554	0	40	ACAB	
COC(=O)CCS[C@@H]1CCNC1	51784115	FMTKTSKGVHLASD-SSDOTTSWSA-N	189.280	0.645	0	40	ACAB	
C=CC(=O)NCCc1nccs1	63134327	RPGOXEVLTXMLMH-UHFFFAOYSA-N	182.248	0.988	0	40	ACAB	
COCCn1cccn1	71614001	QDGMFMHIAQBDMJ-UHFFFAOYSA-N	126.159	0.530	0	40	ACAB	in-vitro
NC[C@@H](O)c1c[nH]c2ncccc12	82398373	RXQWTAKBSIDNFG-MRVPVSSYSA-N	177.207	0.555	0	40	ACAB	
Fc1ccc(C2CNC2)nc1	91362219	OCMGWQBJYLPGFA-UHFFFAOYSA-N	152.172	0.908	0	40	ACAB	
O=C1CC(=O)c2nccnc21	100021581	IJFAHTIRQZJVKP-UHFFFAOYSA-N	148.121	0.246	0	40	ACAB	
CC(F)(F)C[C@H](N)CO	104564296	HBXHUIJKWVUIOJ-BYPYZUCNSA-N	139.145	0.351	0	40	ACAB	
CC[C@@H]1CNCC[C@H]1C(N)=O	215384310	HRVJWEFLJHLRCQ-RNFRBKRXSA-N	156.229	0.107	0	40	ACAB	
NC[C@H]1CC[C@H](O)CS1	225801061	MHJKLOXMLJDSQG-NTSWFWBYSA-N	147.243	0.202	0	40	ACAB	
Cc1cc(N)nn1C[C@H](C)O	300922622	UOYAIAGHYCZFFB-LURJTMIESA-N	155.201	0.155	0	40	ACAB	
[O-][n+]1ccccc1C[n+]1ccccc1	331557	MCNMKRPBVJLSCB-UHFFFAOYSA-N	187.222	0.656	0	40	ACAB	
COc1ccccc1[C@@H](O)C(=O)O	403019	HNYBRPOTLDAYRG-MRVPVSSYSA-N	182.175	0.813	0	40	ACAB	
C[C@H]1C=C[C@H](C)N(C(N)=O)N1C(N)=O	1564266	CLUCKSSFDAZVFO-WDSKDSINSA-N	198.226	0.010	0	40	ACAB	
Cc1ccc(OCCNCCO)cc1	1655731	KWMNSTZASUOSGH-UHFFFAOYSA-N	195.262	0.956	0	40	ACAB	
NC(=O)[C@@H]1C(=O)O[C@H]2CCCC[C@H]21	1701120	VNELTPNAGLOGGS-DSYKOEDSSA-N	183.207	0.204	0	40	ACAB	
COc1ccc(CNCCO)cc1O	1704012	SNYDCUIQYBAMQD-UHFFFAOYSA-N	197.234	0.483	0	40	ACAB	
O=CNc1ccccc1OCC(=O)O	1998341	PLDXKHQWAHDRBY-UHFFFAOYSA-N	195.174	0.718	0	40	ACAB	
CCCC[C@H](N)P(=O)(O)O	2047313	NXTPDFMZKSLVRK-RXMQYKEDSA-N	167.145	0.639	0	40	ACAB	in-vivo
N=C(N)Cc1ccc(O)cc1	4203583	XZZPERCVTGAQJF-UHFFFAOYSA-N	150.181	0.871	0	40	ACAB	
CC(C)C(=O)NC[C@@H]1CCCO1	5380287	GLVNZQDYDQXKQX-QMMMGPOBSA-N	171.240	0.938	0	40	ACAB	
COCCO[P@@H](=O)O	5511786	MBTNEBHRRJTGTD-UHFFFAOYSA-N	140.075	0.031	0	40	ACAB	
CCS(=O)(=O)NC[C@@H]1CCCO1	6048753	PSVNTTKMSNSOLL-ZETCQYMHSA-N	193.268	0.105	0	40	ACAB	
O=C(O)Cn1c(=O)[nH]c2ccccc21	9291114	XGCKXFIEBXHNRH-UHFFFAOYSA-N	192.174	0.414	0	40	ACAB	in-vitro
Cc1cc(CN2CCOCC2)on1	19205095	XSFGRVXQVUJTJV-UHFFFAOYSA-N	182.223	0.815	0	40	ACAB	
C[C@@H]1CC[C@@H]2NCCN[C@@H]2C1	19366110	GMSZNXUWXJEGNT-HRDYMLBCSA-N	154.257	0.736	0	40	ACAB	
C[C@@H]1C[C@H](C(=O)O)N(C)C(=S)N1	19737104	CDAJZCNTWUHNTF-RFZPGFLSSA-N	188.252	0.038	0	40	ACAB	
CN1CC[C@H](Oc2cnccn2)C1	26652424	UNXIPJPPJVAHQX-QMMMGPOBSA-N	179.223	0.560	0	40	ACAB	
COC(=O)c1cc(O)cc(C=O)c1	34424761	OWJANEXMLJLRAG-UHFFFAOYSA-N	180.159	0.991	0	40	ACAB	
COCCCNC1CCOCC1	36304371	VHNGLSRTRRRWBL-UHFFFAOYSA-N	173.256	0.792	0	40	ACAB	
CNCCOc1ccc(CO)cc1	40711274	LXAZCQKCMKWKAW-UHFFFAOYSA-N	181.235	0.777	0	40	ACAB	
CO[C@H]([C@@H](C)N)C(F)(F)F	43383274	SYUZOKZALHQWOV-QWWZWVQMSA-N	157.135	0.911	0	40	ACAB	
CS[C@H](Cn1cccn1)C(=O)O	45928956	MLPWSVKBQAJPGB-ZCFIWIBFSA-N	186.236	0.699	0	40	ACAB	
Cn1cccc1C(=O)N1CC[C@H](N)C1	50228750	PWCZPGRIYPJSLF-QMMMGPOBSA-N	193.250	0.198	0	40	ACAB	
O=C(O)[C@@H]1CCN(c2ccncn2)C1	62133008	QNKJAJRPGSJOBG-SSDOTTSWSA-N	193.206	0.388	0	40	ACAB	
CC(=O)N1C[C@@H]2CCCCN[C@H]2C1	77010491	DSIBUSHANFBFHH-UWVGGRQHSA-N	182.267	0.607	0	40	ACAB	
CCNc1ccc[n+]([O-])c1	79007038	MPUVDUCGAXGMPV-UHFFFAOYSA-N	138.170	0.752	0	40	ACAB	
CC(C)N(CCO)[C@@H]1CCN(C)C1	79406003	AQGYFRHEUBCAJP-SNVBAGLBSA-N	186.299	0.393	0	40	ACAB	
Oc1cnnc(Cl)c1	81218621	RFFIDRCRMNTMCG-UHFFFAOYSA-N	130.534	0.836	0	40	ACAB	
CC1(C)CC[C@@H](O)[C@H](N)C1	82409420	JWOAXHVWBQPKKV-RNFRBKRXSA-N	143.230	0.885	0	40	ACAB	
N[C@@H]1CCC[C@@H](CO)C1	83428633	DFMNUVOZLQPWTG-RNFRBKRXSA-N	129.203	0.496	0	40	ACAB	in-vitro
Cc1ncc2n1C[C@@H](C(=O)O)CC2	83964197	XVAYSSKGDRDHDD-ZETCQYMHSA-N	180.207	0.839	0	40	ACAB	in-vitro
CC(C)n1ncc(C(=O)O)c1N	90225684	IAJRTGABDFKUSX-UHFFFAOYSA-N	169.184	0.744	0	40	ACAB	
CC(C)c1cnn(CCN)c1	96528841	FEYPJZLNSAUPHC-UHFFFAOYSA-N	153.229	0.965	0	40	ACAB	
CCOC(=O)[C@@H]1C(=O)NC(C)=N[C@@H]1C	98086090	SPKOUTLCXCMIJO-VDTYLAMSSA-N	198.222	0.102	0	40	ACAB	
N[C@H](C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2	100205150	WSYBJHMJCCMCNJ-XAMCCFCMSA-N	169.224	0.835	0	40	ACAB	
O=C1C[C@@H](c2ccc(O)cc2)C(=O)N1	100370126	HFKWGSAUBYZFSE-QMMMGPOBSA-N	191.186	0.522	0	40	ACAB	
Clc1ncon1	138367346	ZAYCZJAEXMOCDQ-UHFFFAOYSA-N	104.496	0.723	0	40	ACAB	
Nc1ccc(CO)c(C(=O)O)c1	196986820	VTSBPEQOYLJTLL-UHFFFAOYSA-N	167.164	0.459	0	40	ACAB	
O[C@@H]1CC[C@H]1N1CCCCC1	238665504	AARCBAFIFAIUQR-RKDXNWHRSA-N	155.241	0.996	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2CCO[C@H]21	255975447	GXZWDGVVQCYWMR-KVQBGUIXSA-N	142.154	0.194	0	40	ACAB	
O=C(O)[C@H]1OC12CCCC2	2023426	DETMPYXZMQLKCX-RXMQYKEDSA-N	142.154	0.783	0	40	ACAB	
CCCCNc1cc(=O)n(C)c(=O)[nH]1	2475692	GHIMUBPILIRZJH-UHFFFAOYSA-N	197.238	0.286	0	40	ACAB	aggregator
CCOC(=O)Cc1ccc(N)cc1N	3845247	FGLBFRCLOKRWGU-UHFFFAOYSA-N	194.234	0.957	0	40	ACAB	
CCO[C@@H]1CCC(=O)N1	4100117	ZXRWQRYMEYRQKX-ZCFIWIBFSA-N	129.159	0.259	0	40	ACAB	in-vitro
C[C@@H]1CCC[C@H]1[C@H](N)C(=O)O	4792097	LWJMUVKUZWQFOY-QYNIQEEDSA-N	157.213	0.835	0	40	ACAB	
NC(=O)N1CCC[C@H]2CCC[C@@H](O)[C@@H]21	5029367	AHNPFTBRIMHNNG-IWSPIJDZSA-N	198.266	0.691	0	40	ACAB	
COc1cc(CN)cc(OC)c1O	15020884	CGJYLAHPPGNUGT-UHFFFAOYSA-N	183.207	0.868	0	40	ACAB	
CNC(=S)n1nnc2ccccc21	16189368	VPDRQRDYFOYOQJ-UHFFFAOYSA-N	192.247	0.784	0	40	ACAB	
COC(=O)/C=C\CC(=O)OC	17287459	SKCGFFOFYXLNCG-ARJAWSKDSA-N	158.153	0.279	0	40	ACAB	
COCCO[C@@H]1CCC[C@@H]1N	19385832	ODGMAPIOOADAMM-JGVFFNPUSA-N	159.229	0.529	0	40	ACAB	
NCCCc1nc2cccnc2[nH]1	19752662	DPYVQLWNTYSHEW-UHFFFAOYSA-N	176.223	0.849	0	40	ACAB	in-vitro
COCCNc1ccncc1N	19755420	XPQGGJHFUOMKTM-UHFFFAOYSA-N	167.212	0.722	0	40	ACAB	in-vitro
NC(=O)CNc1ccc(F)cc1	20051902	XFNITYDLAJLCMW-UHFFFAOYSA-N	168.171	0.723	0	40	ACAB	
CCCNC(=O)c1cnn(C)c1N	20388828	LWKBWCNANOWOEP-UHFFFAOYSA-N	182.227	0.142	0	40	ACAB	
N[C@H]1CC(=O)N(Cc2cccs2)C1	26422691	JMIWBNCKYHZWSA-ZETCQYMHSA-N	196.275	0.808	0	40	ACAB	
CC(=O)c1cccc(N)n1	34753285	OWXJHHZBARYNCT-UHFFFAOYSA-N	136.154	0.866	0	40	ACAB	
Nc1ccn(Cc2ccccn2)n1	37418672	SUXMDEJSGWBFTG-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
NCCNCc1ccsc1	37712316	GDTSYEKVIBSQRG-UHFFFAOYSA-N	156.254	0.796	0	40	ACAB	
Nc1ncn(Cc2ccccn2)n1	37730094	FKLFQTLLGKCEKY-UHFFFAOYSA-N	175.195	0.304	0	40	ACAB	in-vitro
CON(C)C(=O)c1cc(C)on1	39113350	HTBHHCWUGFRTMB-UHFFFAOYSA-N	170.168	0.616	0	40	ACAB	
C[C@@H](CC(=O)O)CN(C)C	43502605	QBJFAOYOWNNRMP-LURJTMIESA-N	145.202	0.659	0	40	ACAB	
CN(CC1CC1)C[C@H]1CCNC1	51889577	OCCRWIBMVVTWSL-JTQLQIEISA-N	168.284	0.938	0	40	ACAB	in-vitro
C[C@H]1CC[C@@H]1O	59457225	HVPLFSASJVVSHR-WHFBIAKZSA-N	86.134	0.777	0	40	ACAB	in-vitro
CC1CCN(C(=O)[C@@H]2CCNC2)CC1	62111984	KWPZLOYCROSQGX-SNVBAGLBSA-N	196.294	0.854	0	40	ACAB	in-vitro
C[C@@]1(N)CCCOC1	70012141	XUQPKAUREVHBJK-ZCFIWIBFSA-N	115.176	0.514	0	40	ACAB	in-vitro
CCCn1cc(CNCCO)cn1	73739803	DIRKQBTYLQMPGR-UHFFFAOYSA-N	183.255	0.375	0	40	ACAB	
O=C(O)[C@H]1CCc2[nH]nc(O)c2C1	74301170	KYLSYNQSPBBFAD-BYPYZUCNSA-N	182.179	0.305	0	40	ACAB	
CCC[C@](C)(CO)NC(=O)NCC	75093353	AAWSDIAEEGXPEP-SECBINFHSA-N	188.271	0.857	0	40	ACAB	
CC(C)[C@@H]1NCC[C@@H]1O	82411134	WNZTWIKITBBRJT-BQBZGAKWSA-N	129.203	0.365	0	40	ACAB	
O=C1CC(F)C1	95743174	KQFPMCCDQBTGLX-UHFFFAOYSA-N	88.081	0.687	0	40	ACAB	
NCC1([C@@H](O)C2CCC2)CC1	96527030	IWWMKHRBKIHGPX-QMMMGPOBSA-N	155.241	0.886	0	40	ACAB	
N[C@H]1Oc2ccc(CCO)cc2O1	98180665	HCGRAOSBMJKYBS-VIFPVBQESA-N	181.191	0.235	0	40	ACAB	
c1nc2ncn3cc[nH]c3c-2n1	100212668	SZTWKXQGCGRUHR-UHFFFAOYSA-N	159.152	0.557	0	40	ACAB	
CCOC(=O)C(=O)Cc1ccncc1	100580802	HQQNCGGAZBRDJB-UHFFFAOYSA-N	193.202	0.756	0	40	ACAB	
C1CC1N1C[C@@H]2C[C@@H]1CN2	104710593	GCEGIYRHAFVCGW-POYBYMJQSA-N	138.214	0.195	0	40	ACAB	
c1ccn2c(C3CNC3)nnc2c1	202355489	YDNYPMIZPDYPNA-UHFFFAOYSA-N	174.207	0.416	0	40	ACAB	
COCCN1CCN[C@H]2CCCC[C@H]21	218829344	ZDFKEJGHNISBGQ-WDEREUQCSA-N	198.310	0.849	0	40	ACAB	
CC(C)Cn1ccc([C@H](O)CCO)n1	252487323	HUGUTNGCCDLFHW-SNVBAGLBSA-N	198.266	0.955	0	40	ACAB	
CC(C)O[C@@H]1COC[C@H]1O	952987019	NBZCSKDKNMNDRM-RNFRBKRXSA-N	146.186	0.171	0	40	ACAB	
Cc1c(N)cc[n+](C)c1C	39734	FIRYLOGXLIWCRS-UHFFFAOYSA-O	137.206	0.710	0	40	ACAB	
CC(=O)O[C@@H]1CCCN(C)C1	1585334	CTVJTRDKSBQDGV-MRVPVSSYSA-N	157.213	0.644	0	40	ACAB	
Cc1cc(O)ccc1C[C@H](N)C(=O)O	3881549	AXEOMQHKTSGLGS-VIFPVBQESA-N	195.218	0.655	0	40	ACAB	
O=P(O)(O)[C@H]1CCCC[C@H]1O	4670448	UYKPJZCJGSRCFI-RITPCOANSA-N	180.140	0.468	0	40	ACAB	
O=C1Nc2ccc3[nH]ncc3c2C1=O	5478755	UMGWLVKMHWAVJS-UHFFFAOYSA-N	187.158	0.698	0	40	ACAB	
COCCSC(=N)N	5607027	RLZIJRANMAVDPC-UHFFFAOYSA-N	134.204	0.259	0	40	ACAB	
Cc1cc2c(=O)[nH]c(N)nc2nc1C	8616984	VLGXRMWBVZVJDP-UHFFFAOYSA-N	190.206	0.517	0	40	ACAB	in-vitro
NC[C@H]1Cc2ccccc2NC1=O	11982170	OOBQTKJLWXKQHA-MRVPVSSYSA-N	176.219	0.756	0	40	ACAB	in-vitro
CCOC(=O)c1cc(C)[nH]c(=O)n1	13469687	OPQVHMZXJNJYBP-UHFFFAOYSA-N	182.179	0.255	0	40	ACAB	
CO[C@H]1C[C@@H](C)N=C(S)N1	13686427	CDBYUYPJONEINY-UHNVWZDZSA-N	160.242	0.627	0	40	ACAB	
CC[C@H](C)NCCC(=O)NC	19737011	MCLWFHNCWWQPSP-ZETCQYMHSA-N	158.245	0.511	0	40	ACAB	
Cn1cncc1C1CNC1	23908295	YXFVUPDBAJMEPD-UHFFFAOYSA-N	137.186	0.107	0	40	ACAB	
O=c1cc(O)c2ccncc2[nH]1	32201324	KIUIMHFSJVDAKN-UHFFFAOYSA-N	162.148	0.629	0	40	ACAB	
CCOC(=O)N1CC[C@]2(CCNC2)C1	33426569	XTKLRALDNRTFCM-JTQLQIEISA-N	198.266	0.828	0	40	ACAB	
CNCc1ccc(-n2cncn2)cc1	34653483	QHCUVLSFZWOTHT-UHFFFAOYSA-N	188.234	0.987	0	40	ACAB	
CCN[C@H](CC)C(=O)OCC	37447432	HFEJENNUKAUMMS-SSDOTTSWSA-N	159.229	0.938	0	40	ACAB	in-vitro
C[C@H]1CCCC[C@@]1(N)CO	38124444	URNONLWPYLPJGZ-JGVFFNPUSA-N	143.230	0.886	0	40	ACAB	
CCOC1=NS(=O)N=C1OCC	39342137	WWEIMDRGLPALKY-UHFFFAOYSA-N	190.224	0.449	0	40	ACAB	
CC[C@H](O)C(N)=S	43541931	VQEZZTNZKCCUCQ-VKHMYHEASA-N	119.189	0.043	0	40	ACAB	
N[C@H](CO)Cc1ccc(F)c(F)c1	44463885	YUNLBHHBYROMLM-ZETCQYMHSA-N	187.189	0.827	0	40	ACAB	
C[C@H](O)CN1CCC(CN)CC1	44514530	ABWZGADXFHTWEM-QMMMGPOBSA-N	172.272	0.038	0	40	ACAB	
C=CC(=O)N1CC[C@H](C(=O)O)C1	62119171	WAQCGNDULBMNQJ-LURJTMIESA-N	169.180	0.106	0	40	ACAB	
Nc1nc2ccc(O)cn2n1	66352052	RXCDWCXEIJCPDC-UHFFFAOYSA-N	150.141	0.017	0	40	ACAB	in-vitro
C[C@H](CS(C)(=O)=O)NC1CC1	68590149	AITRKZFZLMGCFA-ZCFIWIBFSA-N	177.269	0.172	0	40	ACAB	in-vitro
CC(C)CCNC(=O)c1cc(N)n[nH]1	70646853	FTADSXVOPDTAOI-UHFFFAOYSA-N	196.254	0.768	0	40	ACAB	
N[C@@H](CO)C[C@@H]1CCCCO1	70884233	PTUBWMDHGLXCEL-SFYZADRCSA-N	159.229	0.265	0	40	ACAB	
Fc1cnc(OC[C@H]2CCCN2)nc1	72203077	YFOLFRJSPFEQOI-MRVPVSSYSA-N	197.213	0.747	0	40	ACAB	
CCCOc1c(C(=O)O)cnn1C	72226501	HHHIQBMXBKXXIF-UHFFFAOYSA-N	184.195	0.907	0	40	ACAB	
O[C@H]1CO[C@@H]1c1nccs1	73632194	DNJOGYIBYIJGCC-WHFBIAKZSA-N	157.194	0.575	0	40	ACAB	
CC(=O)N(C)C[C@H]1CCCCN1	79438045	UVEGOLMDNIOPLT-SECBINFHSA-N	170.256	0.607	0	40	ACAB	
CCOc1ncc[nH]c1=O	88613851	BJNSGXVUMVZNBG-UHFFFAOYSA-N	140.142	0.169	0	40	ACAB	in-vitro
O=C1OC[C@@H](C(F)F)O1	96308328	ZMECTHNQTVQYSB-REOHCLBHSA-N	138.069	0.787	0	40	ACAB	
C[C@](N)(CN)c1ccncc1	96509471	CCJNSBZSKFASSY-QMMMGPOBSA-N	151.213	0.214	0	40	ACAB	
NNc1ccccc1CCO	104567874	JXJNHADVPQSCLY-UHFFFAOYSA-N	152.197	0.507	0	40	ACAB	
CCO[C@H]1CCCC[C@@H]1NN	104569020	MXEJWNLUJQMCNU-YUMQZZPRSA-N	158.245	0.797	0	40	ACAB	
FC(F)c1cn2c(n1)CNCC2	212541574	GSJVXPHFDUKARK-UHFFFAOYSA-N	173.166	0.924	0	40	ACAB	
O=C(O)[C@@H]1Cc2cn[nH]c2CS1	225800418	STCVDKJOMVNASH-LURJTMIESA-N	184.220	0.652	0	40	ACAB	
O=C1CCN(c2cncnc2)CC1	236407191	XYERCHVJKDTAPT-UHFFFAOYSA-N	177.207	0.646	0	40	ACAB	
Nc1n[nH]c2cncc(F)c12	306650840	RKSBQMSHUYOLSD-UHFFFAOYSA-N	152.132	0.679	0	40	ACAB	
CN(C)c1ccc2nncn2n1	307365844	KDWIXGMJNMSNSF-UHFFFAOYSA-N	163.184	0.190	0	40	ACAB	
CC(C)N(C)Cc1cc(N)nn1C	408717230	XDLGSQDZRFDYRO-UHFFFAOYSA-N	182.271	0.843	0	40	ACAB	
CCc1nn2cnnc2c(O)c1CC	616567895	UBNVNXXFVHUDCJ-UHFFFAOYSA-N	192.222	0.955	0	40	ACAB	
CCCn1ncc(N)c1C(=O)NC	685936040	BJNMGSBAOKGESB-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](C(=O)O)OC1	1857793557	NCMWBYXFGMBCCU-RITPCOANSA-N	188.179	0.039	0	40	ACAB	
O=S(=O)(O)CCCCCO	1641136	TYJIKCOOQZNUTM-UHFFFAOYSA-N	168.214	0.037	0	40	ACAB	
CC(C)c1nc(N)nc(N)n1	1673373	OOEGQLPPMITCBZ-UHFFFAOYSA-N	153.189	0.159	0	40	ACAB	
Cc1cc(O)oc(=O)c1	1723444	SXMCIBLZPVNTGO-UHFFFAOYSA-N	126.111	0.654	0	40	ACAB	
NC[C@@H](O)c1ccncc1	2513177	XYIUAYKSHAYZDY-SSDOTTSWSA-N	138.170	0.074	0	40	ACAB	in-vitro
CN(C)CCCNC1CCN(C)CC1	2518430	PUDVDBBVMUOLCI-UHFFFAOYSA-N	199.342	0.622	0	40	ACAB	
O=C(O)CC1=Nn2cnnc2SC1	11729727	JUBZSRSNXLMOKN-UHFFFAOYSA-N	198.207	0.063	0	40	ACAB	
CN(C)Cc1cc(C=O)no1	16943614	XAIIKHPABHSAAX-UHFFFAOYSA-N	154.169	0.549	0	40	ACAB	
CN(C)CCOc1ccc(N)cn1	19754087	GXXKHIYFTNGUKM-UHFFFAOYSA-N	181.239	0.604	0	40	ACAB	in-vitro
Oc1nc2ccccc2c2nncn12	20178043	JDBCZZKGQKZETI-UHFFFAOYSA-N	186.174	0.983	0	40	ACAB	
COC(=O)c1ccccc1OCCO	20216274	JOBHEGVWWCJZPO-UHFFFAOYSA-N	196.202	0.844	0	40	ACAB	
C=CC(=O)NCCCN1CCOCC1	25720721	OSVIOFVAMHTXBO-UHFFFAOYSA-N	198.266	0.011	0	40	ACAB	
C[C@H]1[C@@H](C)NCCN1C(=S)S	33371586	MLENYZFKVAWVNB-RITPCOANSA-N	190.337	0.883	0	40	ACAB	
CC1(CCCN)OCCO1	36532808	INXCMWOVRDQPDI-UHFFFAOYSA-N	145.202	0.488	0	40	ACAB	
Clc1nccc(N[C@H]2CCNC2)n1	38579764	IUZWODQTCBZQSZ-LURJTMIESA-N	198.657	0.904	0	40	ACAB	
CN(C[C@@H](N)C(=O)O)c1ccccc1	43699906	ZUWLVTBZWZLXHO-SECBINFHSA-N	194.234	0.535	0	40	ACAB	biogenic
C[C@@]1(O)C[C@H]2C=C[C@H]3C[C@@H](O)[C@H]1[C@H]23	43761835	FTNVZTMUYHTWIL-JGCWNDTHSA-N	180.247	0.940	0	40	ACAB	
COC(=O)c1noc2c1CCNC2	49587251	WRKPTPZWVKYRRD-UHFFFAOYSA-N	182.179	0.107	0	40	ACAB	
NCc1cn(Cc2ccccc2)nn1	50224506	GRERKWAIZGIGIM-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
CC(=O)NC[C@@H](C)CN1CCCC1	70227227	IUXPVGGBIGTFIZ-SECBINFHSA-N	184.283	0.854	0	40	ACAB	
CN1CC[C@@H](n2cccn2)C1=O	70584005	XWAGGNDLDHQIMD-SSDOTTSWSA-N	165.196	0.286	0	40	ACAB	
Cc1nccnc1O[C@H]1CCNC1	72202963	UPDKPJQHXZEPRR-QMMMGPOBSA-N	179.223	0.526	0	40	ACAB	
CC(=O)NCC(=O)C(C)C	72206829	PEDOCCNHANAHSH-UHFFFAOYSA-N	143.186	0.348	0	40	ACAB	
NC[C@@H]1C[C@@H]2C=C[C@H]1O2	72210486	OUUFJVPPPLAXOC-LYFYHCNISA-N	125.171	0.289	0	40	ACAB	
Nc1nocc1Cl	78724536	MROCLEQLTVECMX-UHFFFAOYSA-N	118.523	0.910	0	40	ACAB	
CC(=O)N1CC[C@@H](NC(C)C)C1	79437394	OKFGNPSQNOUFMS-SECBINFHSA-N	170.256	0.605	0	40	ACAB	
Cn1nccc1[C@H](O)C1(CN)CCC1	85396390	NKWOBSCYRQEHIX-VIFPVBQESA-N	195.266	0.583	0	40	ACAB	
C1NC[C@@H]2CSC[C@H]12	95828845	IELORWUAPRVYLB-OLQVQODUSA-N	129.228	0.569	0	40	ACAB	
NC[C@@H]1C[C@H]1CN1CCCC1	96509395	WKIPKBQNVDZFRB-IUCAKERBSA-N	154.257	0.677	0	40	ACAB	
CCN1CCC[C@]2(C[C@H](N)CCO2)C1	96510423	JPYMEQHASPOPAV-MNOVXSKESA-N	198.310	0.979	0	40	ACAB	
CN1CC[C@@H](N)C(F)(F)C1	98188431	ZDIKJUFGUYAAGP-RXMQYKEDSA-N	150.172	0.285	0	40	ACAB	
CCO[C@@H]1[C@@H](C)[C@H]1C(=O)O	101275773	ZAXPZTIUHQVFKE-KVQBGUIXSA-N	144.170	0.742	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2	165217746	VHNIZIZEEWIZLK-FKSUSPILSA-N	170.208	0.566	0	40	ACAB	
COc1ccnc(N(C)N)c1	199545344	RQUCSBMPIGQJJW-UHFFFAOYSA-N	153.185	0.400	0	40	ACAB	
CC[C@@H]1C[C@@H](O)[C@H](C)N1	242701875	WOZOZXZHTKYYGA-RRKCRQDMSA-N	129.203	0.508	0	40	ACAB	
CN1CC[C@]2(N)C[C@@H]2C1	257985005	KCABONSQESUCGT-RQJHMYQMSA-N	126.203	0.039	0	40	ACAB	
N[C@H]1CCC(F)(F)C[C@@H]1O	710010558	DSGREFWTLMOQGZ-WHFBIAKZSA-N	151.156	0.494	0	40	ACAB	
O=C1NCC[C@]12CC[C@@H](CO)C2	953119734	MXLOOUYJRLQLPX-APPZFPTMSA-N	169.224	0.285	0	40	ACAB	
OC[C@H]1CC(c2cccnc2)=NO1	64728	NEIUZRTXSGJRPA-MRVPVSSYSA-N	178.191	0.567	0	40	ACAB	
CCN1CC(=O)N(C)C1=S	155054	HJARDFLUMLJZDG-UHFFFAOYSA-N	158.226	0.065	0	40	ACAB	
Cc1c(=O)n(C)c2ccccc2[n+]1[O-]	1607742	CXHHIDIHPLHRCF-UHFFFAOYSA-N	190.202	0.480	0	40	ACAB	
Cc1ncc2c[n+]([O-])ccn12	1615060	LJUMTPTYRJUYBR-UHFFFAOYSA-N	149.153	0.276	0	40	ACAB	
CSCC[C@H](C(=O)O)N(C)C	2045309	FLEXUHXAXRFRAU-ZCFIWIBFSA-N	177.269	0.754	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1N	2516890	UIFFSCXLBNDAFP-UYXSQOIJSA-N	183.251	0.923	0	40	ACAB	
N[C@H](CSC(F)(F)F)C(=O)O	3216120	KQKODVYODWEMMF-UWTATZPHSA-N	189.158	0.651	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H]1c1ccco1	4241730	KMTSLALPZKTAJM-RNFRBKRXSA-N	181.191	0.667	0	40	ACAB	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2CC[C@@H]1C2	5396667	MSCBGXHSESXOII-KZVJFYERSA-N	170.208	0.709	0	40	ACAB	
Cc1nc(N)nc2c1CCC(=O)N2	6483985	BKSIDUKMFWCHDF-UHFFFAOYSA-N	178.195	0.252	0	40	ACAB	
C[C@@H](O)CNC(=O)c1cccs1	10775011	ABGPYHDGNJSRPQ-ZCFIWIBFSA-N	185.248	0.859	0	40	ACAB	
CO[C@@H]1C[C@H](C)N=C(S)N1	13686432	CDBYUYPJONEINY-CRCLSJGQSA-N	160.242	0.627	0	40	ACAB	
O=C1NCCN[C@@H]1Cc1ccccc1	15015320	XEJMAPBQIWVIRL-SNVBAGLBSA-N	190.246	0.317	0	40	ACAB	in-vitro
CN(C1CCNCC1)C1CC1	17764872	KYQRGPANQWPCDK-UHFFFAOYSA-N	154.257	0.833	0	40	ACAB	in-vitro
C[C@H]1CC[C@H](NN2CCN(C)CC2)C1	19169841	RLNMTOWGZNQNQT-QWRGUYRKSA-N	197.326	0.927	0	40	ACAB	
CN[C@H](CN)c1ccccc1	19369316	PSWHCXOXDHWTEE-SECBINFHSA-N	150.225	0.906	0	40	ACAB	
CC[C@@H](C)NC(=O)C(C)(C)N	19672329	OGJMBCDNWHNTDD-ZCFIWIBFSA-N	158.245	0.638	0	40	ACAB	
N=C(N)NC(=N)Nc1ccccc1O	20146047	MHBHFAPPQHMMJC-UHFFFAOYSA-N	193.210	0.222	0	40	ACAB	
O=C(O)[C@@H]1CCN(c2ccon2)C1	20357870	FRRPMDVFPPQBQL-ZCFIWIBFSA-N	182.179	0.586	0	40	ACAB	
C[C@H]1CNCC[C@@H]1CC(=O)O	21986774	GFBDQTKDCVNTTR-NKWVEPMBSA-N	157.213	0.707	0	40	ACAB	
C=CC(=O)NCCCCNC(=O)C=C	34632828	JKGFLKYTUYKLQL-UHFFFAOYSA-N	196.250	0.371	0	40	ACAB	
COC(=O)CCOC1CCNCC1	39090266	GUHPKFSCJOJZRE-UHFFFAOYSA-N	187.239	0.318	0	40	ACAB	
CC(=O)OCc1cc(C)c(C)[n+]([O-])c1	44135972	CSNXGEFOFOGJOZ-UHFFFAOYSA-N	195.218	1.000	0	40	ACAB	in-vitro
CCNC(=O)CCC1CCNCC1	50931271	KATHJOLKUPWIHG-UHFFFAOYSA-N	184.283	0.902	0	40	ACAB	
CCc1cc(N)nn1C	54404787	IPMYPLFTEUENGG-UHFFFAOYSA-N	125.175	0.565	0	40	ACAB	in-vitro
CN1Cc2ccccc2[C@@H](C(=O)O)N1	59374594	YIZURCHKNSOHRU-VIFPVBQESA-N	192.218	0.762	0	40	ACAB	
CN1CCC(F)(C(=O)O)CC1	72233223	FQCVRGQFNJITLF-UHFFFAOYSA-N	161.176	0.505	0	40	ACAB	
O=C(O)[C@H]1CCOCC12CC2	74342576	AFCKXJAWKVIGCU-ZCFIWIBFSA-N	156.181	0.888	0	40	ACAB	
COC(=O)c1cccc(C(=O)O)c1O	75598674	MBMIMBPSXVDDRT-UHFFFAOYSA-N	196.158	0.877	0	40	ACAB	in-vitro
FCCn1cccn1	87777373	FDFBQSXPKJXUMC-UHFFFAOYSA-N	114.123	0.853	0	40	ACAB	
O=C(O)c1cc(OCC2CC2)n[nH]1	96510756	KAHVSYURVLZYDZ-UHFFFAOYSA-N	182.179	0.897	0	40	ACAB	
CC[C@H](C(=O)O)C(=O)OC	97053712	FIFFSYNZMURJCH-SCSAIBSYSA-N	146.142	0.270	0	40	ACAB	in-vitro
c1cn(CC2CC2)nn1	101762700	LSGCASJLWKXKKV-UHFFFAOYSA-N	123.159	0.688	0	40	ACAB	
OCC1C[C@H]2CC[C@H](C1)C2O	103698040	OVWQTJOCKIUIQX-OMRMXDSLSA-N	156.225	0.776	0	40	ACAB	
CCCCNNC(N)=S	104649241	YRQHNWRBJAFICQ-UHFFFAOYSA-N	147.247	0.124	0	40	ACAB	
COC(=O)C1(CO)CCCC1	114533104	PWCITRNZYCAWMV-UHFFFAOYSA-N	158.197	0.712	0	40	ACAB	
C[C@H]1C(C=O)=NN[C@@H]1C(F)F	217741182	LTMDNMPQUXZAJN-UCORVYFPSA-N	162.139	0.414	0	40	ACAB	
CN(C)C1CC(CO)C1	238322279	AUUKYXJUVPYSCS-UHFFFAOYSA-N	129.203	0.319	0	40	ACAB	
CC(=O)N1[C@@H](C)[C@@H](C)N[C@@H](C)[C@H]1C	242688569	VSXCRGOTCLUJJF-OJOKCITNSA-N	184.283	0.992	0	40	ACAB	
CCn1cc(N)c(-n2cccn2)n1	253399079	IHMGDCTYKFCOPV-UHFFFAOYSA-N	177.211	0.671	0	40	ACAB	
O=C1[C@H](n2cncn2)CCN1C1CC1	687715548	CLKFIXPGCKXQCR-MRVPVSSYSA-N	192.222	0.214	0	40	ACAB	
CC(=O)NCCCOC(C)C	1600948	CMFNQJVHECZOFO-UHFFFAOYSA-N	159.229	0.938	0	40	ACAB	
O=C(CCN1CC1)OC[C@H]1CCCO1	1667862	LFARVGIKMXPJNZ-SECBINFHSA-N	199.250	0.414	0	40	ACAB	
CCc1no[n+]([O-])c1CC	3851477	CEOKJCAWNSPOND-UHFFFAOYSA-N	142.158	0.433	0	40	ACAB	
C[C@@H]1CC=CC(=O)N1	4706055	PKDBCYDTRARLME-RXMQYKEDSA-N	111.144	0.451	0	40	ACAB	
C/C=C/[C@H]1OC[C@H](COC(C)=O)O1	4886753	JDEAAVYNHCBLRU-FBFNWGNUSA-N	186.207	0.867	0	40	ACAB	
CCOC(=O)/C=C/c1c[nH]cn1	5114794	HPMLGOFBKNGJAM-ONEGZZNKSA-N	166.180	0.986	0	40	ACAB	
CC[C@@H](C)C(=O)N1CCOCC1	5593196	OVDVQCOFLRQRTQ-MRVPVSSYSA-N	171.240	0.891	0	40	ACAB	
CN[C@@H](CCSC)C(=O)O	6452433	YAXAFCHJCYILRU-YFKPBYRVSA-N	163.242	0.412	0	40	ACAB	in-vitro
CN(C)c1nccc([C@@H]2CCCN2)n1	19686334	QVDVTYGOEXPFDN-QMMMGPOBSA-N	192.266	0.967	0	40	ACAB	
C[C@@H]1CCNC[C@H]1CC(=O)O	21986783	UUKHLEXOKMKFMK-RNFRBKRXSA-N	157.213	0.707	0	40	ACAB	
COC(=O)[C@H](C)NCc1ccco1	22123044	BNXMIGJLWBMNHT-ZETCQYMHSA-N	183.207	0.931	0	40	ACAB	
CCCc1cc(=O)[nH]c(NC)n1	28825112	LDANGWCWPWVDQJ-UHFFFAOYSA-N	167.212	0.764	0	40	ACAB	
Nc1nc(=S)[nH]cc1C=O	33992145	ZBMSFARLXYLDRN-UHFFFAOYSA-N	155.182	0.534	0	40	ACAB	
O=C1NC(=O)c2cc(F)c(F)cc21	34371310	MROUYCSLODQSRN-UHFFFAOYSA-N	183.113	0.848	0	40	ACAB	in-vitro
O=Cc1c[nH]c2ccc(=O)[nH]c12	38916073	AXNMCDFZDRNVMZ-UHFFFAOYSA-N	162.148	0.669	0	40	ACAB	in-vitro
c1ncc2[nH]ncc2n1	39053824	APXRHPDHORGIEB-UHFFFAOYSA-N	120.115	0.353	0	40	ACAB	in-vitro
O=C(O)[C@@]12CCCN(CC1)C2	39066498	SJUKNMWUZYVGSH-QMMMGPOBSA-N	155.197	0.557	0	40	ACAB	
c1nc(CNCc2c[nH]cn2)c[nH]1	39133126	JDWDJRJTJOCSFZ-UHFFFAOYSA-N	177.211	0.423	0	40	ACAB	
O=C(O)C1(n2cccn2)CCOCC1	41891110	ZLDRWYVVIVQZQN-UHFFFAOYSA-N	196.206	0.473	0	40	ACAB	
O=C(O[C@H]1CCNC1)c1ccco1	42768474	JBAJYGMLBLJNOO-ZETCQYMHSA-N	181.191	0.798	0	40	ACAB	
OCC[C@@]1(c2ccccn2)CCNC1	49587237	VSUWWLTVSILUNB-NSHDSACASA-N	192.262	0.695	0	40	ACAB	
CC(=O)c1[nH]c(C)nc1C(=O)O	68591868	DQSBLZNOAPQYKK-UHFFFAOYSA-N	168.152	0.619	0	40	ACAB	
CC(=O)N1CCN[C@@H]2CCCC[C@H]21	72210175	JMDUCUUJJMQSSP-NXEZZACHSA-N	182.267	0.749	0	40	ACAB	
Nc1cc([C@H]2CCOC2)n[nH]1	72226773	IFFLWHXSAKIHCW-YFKPBYRVSA-N	153.185	0.496	0	40	ACAB	
CCN(CC)C(=S)[S@](C)=O	77302815	VQRMNXBTDRJEKI-SNVBAGLBSA-N	179.310	0.992	0	40	ACAB	in-vitro
CC[C@H]1NCC[C@H]1O	82411723	IPDNGVSSCFCHRJ-PHDIDXHHSA-N	115.176	0.119	0	40	ACAB	
C1COCC[C@H](C2CCOCC2)N1	82878439	RBMRBTSVRUDEGE-SNVBAGLBSA-N	185.267	0.792	0	40	ACAB	
CN1CC[C@H](N(CC(=O)O)C2CC2)C1	83318599	KLQOUAQSIFUAKE-VIFPVBQESA-N	198.266	0.240	0	40	ACAB	
NNCCCc1ccccn1	83596869	MPEFWJPOQVZPEM-UHFFFAOYSA-N	151.213	0.478	0	40	ACAB	
N[C@@H](CO)CC1CCC1	83842158	YHPORKQFYUJAOK-SSDOTTSWSA-N	129.203	0.496	0	40	ACAB	in-vitro
Cc1ccc(CNC[C@@H](O)CO)o1	85246980	QIDZJRQUCFAAQG-MRVPVSSYSA-N	185.223	0.031	0	40	ACAB	
O[C@@H](C(F)F)[C@H]1CCCO1	98095790	AESSAGFGCBDSMK-RFZPGFLSSA-N	152.140	0.791	0	40	ACAB	in-vitro
Cc1ncccc1S(N)(=O)=O	98175549	DAHOYMNLSWLDGQ-UHFFFAOYSA-N	172.209	0.037	0	40	ACAB	
CC(=O)[C@H](O)c1c(O)cc(C)nc1O	104197682	CZWHGBRMJQTDGY-QMMMGPOBSA-N	197.190	0.424	0	40	ACAB	
CC[C@]1(C)C[C@@]1(N)C(=O)O	256052996	PPDKKMDHICBBHJ-RNFRBKRXSA-N	143.186	0.589	0	40	ACAB	
CC(C)(C)n1cnc(C(=O)O)c1N	257198193	VSSIBCYKFNQNTO-UHFFFAOYSA-N	183.211	0.919	0	40	ACAB	
COC(=O)[C@H](C)NC1CSC1	307731955	OEQWUDICBDATEB-YFKPBYRVSA-N	175.253	0.253	0	40	ACAB	
CCNC(=O)N1CCOCC1	342546	XMSQWHWGCQZCBJ-UHFFFAOYSA-N	158.201	0.048	0	40	ACAB	
COC(=O)/C=C/N(CCF)CCF	1639661	BAGZDVCLWICWME-GORDUTHDSA-N	193.193	0.914	0	40	ACAB	
CC(C)C[C@@H](N)P(=O)(O)O	1707645	HGCAUCAWEADMPM-YFKPBYRVSA-N	167.145	0.495	0	40	ACAB	in-vitro
CCN1C(=O)C(=O)C(CC)(CC)C1=O	1751855	QYCHPTNLWDNOLF-UHFFFAOYSA-N	197.234	0.751	0	40	ACAB	
C[C@@]1(C(=O)O)C[C@@H]1C(=O)O	4862948	CUXGZYHWQYTLKE-AWFVSMACSA-N	144.126	0.182	0	40	ACAB	
O[C@@H](C1CC1)[C@H]1CCCCN1	17764517	HOHADNTXVGGXEE-BDAKNGLRSA-N	155.241	0.899	0	40	ACAB	
NC1CCC(N2CCCC2=O)CC1	19421938	BHPOOWBWUQPPQQ-UHFFFAOYSA-N	182.267	0.879	0	40	ACAB	
Cc1csc(NC(=O)[C@@H](C)N)n1	19516720	MYYKDSYLNCVCBZ-RXMQYKEDSA-N	185.252	0.737	0	40	ACAB	
CC[C@H](C)NC(=O)C(C)(C)N	19672331	OGJMBCDNWHNTDD-LURJTMIESA-N	158.245	0.638	0	40	ACAB	
c1coc(CNn2cnnc2)c1	22111293	LLJIMRDRACAASK-UHFFFAOYSA-N	164.168	0.615	0	40	ACAB	
C[C@H](N)CF	26480897	IRQOJWDMOUIHNR-VKHMYHEASA-N	77.102	0.303	0	40	ACAB	in-vitro
O=c1cc(CO)c2ccc(O)cc2o1	29131748	IWPNSXBCZANXBC-UHFFFAOYSA-N	192.170	0.991	0	40	ACAB	in-vitro
C[C@@H]1CCCCNC1=O	32154796	FGSUUFDRDVJCLT-ZCFIWIBFSA-N	127.187	0.923	0	40	ACAB	
NC[C@H]1CCC[C@@H]1O	32182288	VORALDSQPSWPRK-RITPCOANSA-N	115.176	0.106	0	40	ACAB	in-vitro
C[C@H]1C[C@@H]1C(=O)NC(C)(C)CO	32719972	SRWDWPNJIPANHD-BQBZGAKWSA-N	171.240	0.530	0	40	ACAB	
Cn1cc(C(=O)CCC(=O)O)cn1	34957609	KPVKSNIFDPDNHO-UHFFFAOYSA-N	182.179	0.468	0	40	ACAB	in-vitro
NC(=O)c1cn2nc(Cl)ccc2n1	38950951	AVLCAHUPVLOODT-UHFFFAOYSA-N	196.597	0.482	0	40	ACAB	
C1CN(CC2CCNCC2)C1	39080521	BOZQIJLZVVMGFR-UHFFFAOYSA-N	154.257	0.692	0	40	ACAB	
CC(C)(C)c1noc(N)n1	39118721	ILUUSWWGUOPVLO-UHFFFAOYSA-N	141.174	0.949	0	40	ACAB	in-vitro
COc1cnc(N)nc1OC	39365636	FNCVECQZXCCHJM-UHFFFAOYSA-N	155.157	0.076	0	40	ACAB	
CC(C)(C)[C@@]12CNC[C@H]1N(C(=O)O)C2	40442997	HXNWJZRXSLTGFK-GMSGAONNSA-N	198.266	0.984	0	40	ACAB	
Cc1ncsc1-c1nc(CN)no1	41052049	VORUQLQCVJYXQU-UHFFFAOYSA-N	196.235	0.960	0	40	ACAB	
COc1cc(N)c(OC)c(C(N)=O)c1	57340026	TVKDZZVBKCZVRR-UHFFFAOYSA-N	196.206	0.385	0	40	ACAB	
N[C@]1(C(=O)O)CCCSC1	61572463	CEBWQLZTRFNDJU-ZCFIWIBFSA-N	161.226	0.296	0	40	ACAB	biogenic,in-vitro
Cn1nccc1-c1nnc(N)s1	61665567	QADZIRWWWAZFSC-UHFFFAOYSA-N	181.224	0.521	0	40	ACAB	
NCC(=O)c1cccnc1	65734172	RGUUBRUFWMBQOW-UHFFFAOYSA-N	136.154	0.223	0	40	ACAB	in-vitro
C[C@H]1[C@H](C(=O)O)C1(F)F	68577128	AVEOEYKDGIQSBO-STHAYSLISA-N	136.097	0.972	0	40	ACAB	
C[C@]1(N)CN2CCC1CC2	71864051	PLFBGAXIQJPOEX-QMMMGPOBSA-N	140.230	0.429	0	40	ACAB	
Brc1nnc2cccnn12	82384066	KWJBSUJSIKXPKX-UHFFFAOYSA-N	199.011	0.887	0	40	ACAB	
CN1CCC[C@]2(CCN2)C1	83255011	SHBFGCUTOICZDR-QMMMGPOBSA-N	140.230	0.444	0	40	ACAB	
C1C[C@H]2CNC[C@@H]2CO1	84325120	DQEFFFJNBUDCCH-NKWVEPMBSA-N	127.187	0.242	0	40	ACAB	
CC1=NC(=O)C2(CCCC2)N1	88187458	OEPOIGMABNTJKW-UHFFFAOYSA-N	152.197	0.847	0	40	ACAB	in-vitro
CCO[C@@H]1C[C@H](O)C12CCOCC2	95883294	CHKDSMZFHOZVDI-DTWKUNHWSA-N	186.251	0.953	0	40	ACAB	in-vitro
O=C(O)[C@H]1[C@@H]2CC[C@H]1CNC2	100638569	JRALIEYOLZNWNV-ZMONIFLSSA-N	155.197	0.317	0	40	ACAB	
F[C@@H]1C[C@H]2CN[C@H]1C2	104551820	XQNDDDROHWBTLA-PBXRRBTRSA-N	115.151	0.706	0	40	ACAB	
COCc1cc(CN)on1	104600353	VVPYXTJJNVOTDF-UHFFFAOYSA-N	142.158	0.280	0	40	ACAB	
Nc1ncc2c(n1)CC[C@H]2C(=O)O	107298007	UKYWTKMOKOXSBZ-SCSAIBSYSA-N	179.179	0.173	0	40	ACAB	
NCc1ccc2c(c1)CCNC2	107805573	WMUYZNAEGJPTPU-UHFFFAOYSA-N	162.236	0.791	0	40	ACAB	
CC(C)(O)c1cn(CC2CC2)nn1	165978523	PEQCXINAWWVWLF-UHFFFAOYSA-N	181.239	0.916	0	40	ACAB	
O=C(O)c1cnn(CF)c1	167586636	GKNCWCLGCVTDBI-UHFFFAOYSA-N	144.105	0.508	0	40	ACAB	
NC1(CF)CCOCC1	213571578	YGHRXBQDVCIGNF-UHFFFAOYSA-N	133.166	0.464	0	40	ACAB	
C=Cn1nnnc1CN1CCCC1	225619305	DUPTYENHVMSDSQ-UHFFFAOYSA-N	179.227	0.369	0	40	ACAB	
CCOc1cc(Cl)n[nH]c1=O	228974834	LWYYVSZROINZQR-UHFFFAOYSA-N	174.587	0.822	0	40	ACAB	
CCOC(=O)[C@H]1CCCN1C	280745	FBTUOHOLPTXSPX-SSDOTTSWSA-N	157.213	0.644	0	40	ACAB	
O=Cc1ccc(CO)cc1O	4655019	OWAQGWDSFNLJGH-UHFFFAOYSA-N	152.149	0.697	0	40	ACAB	in-vitro
NC[C@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1CN	4726927	PNVJCDFWKGDJBZ-FIRGSJFUSA-N	166.268	0.732	0	40	ACAB	
Nc1c(O)ccc2nsnc12	5522373	PFZFOLWGDZOUIU-UHFFFAOYSA-N	167.193	0.979	0	40	ACAB	
NC1=Nc2nc3ccccc3n2CN1	5729216	GJRGAHXIMACQSZ-UHFFFAOYSA-N	187.206	0.543	0	40	ACAB	
Cc1noc(C)c1CC(N)=O	12355485	GNKYGZKKLUVDPI-UHFFFAOYSA-N	154.169	0.319	0	40	ACAB	
Cc1cc[n+]2c(c1)NC[C@@H](O)C2	16946284	XQLHYHNIRQARDR-MRVPVSSYSA-O	165.216	0.069	0	40	ACAB	
Cc1ccc(N2CCOCC2)nn1	19796791	HJVWGEGKIOGXCA-UHFFFAOYSA-N	179.223	0.622	0	40	ACAB	
CC[C@@H](C)c1nnn[nH]1	20217445	YBKMJJDSCFOAMY-SCSAIBSYSA-N	126.163	0.713	0	40	ACAB	
COC(/C=C/C(=O)O)OC	26895969	NATCFBVPXXCORD-ONEGZZNKSA-N	146.142	0.246	0	40	ACAB	
CN(C)CC[C@@H]1CCCN1	32914977	YSIPQGUGLHBNQY-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
C[C@@H](O)CN1C[C@@H](C)O[C@H](C)C1	37693694	VTTSSRXYYVVNLI-IWSPIJDZSA-N	173.256	0.476	0	40	ACAB	
COCCN1CSC[C@@H]1C(=O)O	40449123	XILUDOREMJAWLJ-ZCFIWIBFSA-N	191.252	0.092	0	40	ACAB	
COC(=O)CCN1CCC[C@H]1CO	42433067	YXASICFQNIHUPQ-QMMMGPOBSA-N	187.239	0.006	0	40	ACAB	
C1CO[C@@H](c2nc(C3CC3)no2)CN1	43705227	FKOUQXXDJZVJFE-SSDOTTSWSA-N	195.222	0.608	0	40	ACAB	
Cc1ccnc2c1CC(=O)N2	44713365	DLMKQZZIWOJLSJ-UHFFFAOYSA-N	148.165	0.885	0	40	ACAB	
Cn1cnnc1S[C@H]1CCNC1	51783987	YPMXFMMXGGCDDI-LURJTMIESA-N	184.268	0.269	0	40	ACAB	
CC1(C)CNCC[S@]1=O	59197279	BUXUIHPTHLOVAH-VIFPVBQESA-N	147.243	0.117	0	40	ACAB	in-vitro
Cc1ccnc(OC[C@H]2CCCN2)n1	61859891	OAYFOWQHCFGCFJ-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
CC(C)n1nncc1CO	62296815	KYMXBKVFBSWWIB-UHFFFAOYSA-N	141.174	0.351	0	40	ACAB	
CC[C@H]1CCNC(=O)N1	71256454	CJEOGXVBPSWOEN-YFKPBYRVSA-N	128.175	0.468	0	40	ACAB	
NCc1ccn2nccc2c1	82839968	VERDPKDNJSDFTB-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	
Cn1ncnc1CNC1CCC1	83970990	PDGHHWWWDGRKGF-UHFFFAOYSA-N	166.228	0.457	0	40	ACAB	
CC1CC(CN)([C@@H](O)[C@@H]2CCCO2)C1	85396329	USEFCKNFQHPEQM-SEQHWMEXSA-N	199.294	0.901	0	40	ACAB	
NC(=O)[C@@H]1Cc2ccccc2CO1	96102796	OWSXFDAVKFWNIJ-VIFPVBQESA-N	177.203	0.613	0	40	ACAB	in-vitro
CCc1cc(O)nc2ccnn12	96379025	GBVKXMUPCZILCC-UHFFFAOYSA-N	163.180	0.997	0	40	ACAB	
COc1c(C)c(CO)nn1C	96509313	FDZXBVNIIPNMET-UHFFFAOYSA-N	156.185	0.229	0	40	ACAB	
C1C[C@H]2C[C@@H]2N1	100122752	WSSDGZWSPMAECX-WHFBIAKZSA-N	83.134	0.368	0	40	ACAB	in-vitro
CC(=O)N[C@H]1CC[C@H](N)CC1	100178530	DGCIBJXJCNPBTN-OCAPTIKFSA-N	156.229	0.392	0	40	ACAB	
N[C@H]1CC[C@@H]2C[C@@H]1CC[C@H]2N	100647863	ZLASPSJALPMJKK-OJOKCITNSA-N	154.257	0.851	0	40	ACAB	
C[C@@]12CC[C@H](C[C@@H]1O)[C@@H]2C(=O)O	103047812	BCFLFBCMRFNNSK-JVZYCSMKSA-N	170.208	0.868	0	40	ACAB	
OCC12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@@H]53	104280865	YRPDBVIWODXMKW-RTBXRRJYSA-N	148.205	0.737	0	40	ACAB	
O[C@@H]1CC[C@]2(CCNC2)C1	146508944	YAJJCKSMLWCMBG-SFYZADRCSA-N	141.214	0.511	0	40	ACAB	
CN1C[C@H]2CC[C@@H](CN)C[C@@H]2C1	169794909	KMKLGROJUUVCRC-OPRDCNLKSA-N	168.284	0.923	0	40	ACAB	
COC(=O)c1ccnn(C(C)C)c1=O	252484218	FRZCWLSWVHEYCU-UHFFFAOYSA-N	196.206	0.611	0	40	ACAB	
Cn1nccc1[C@@H]1C[C@H]1C(N)=O	585148632	WNYSJRZMTYUVLS-PHDIDXHHSA-N	165.196	0.009	0	40	ACAB	
CC(=O)N(C1CC1)[C@@H]1CC[C@@H]1O	585297818	KUPMBCGOZCYMSL-BDAKNGLRSA-N	169.224	0.521	0	40	ACAB	
CP(C)(=O)c1ncccc1N	1857780297	FPHRRSFBHXGPQJ-UHFFFAOYSA-N	170.152	0.912	0	40	ACAB	
CSc1ncc(F)c(=O)n1C	495386	SQGWOOFOVQFVPJ-UHFFFAOYSA-N	174.200	0.641	0	40	ACAB	
CCOC(=O)C(=O)Cc1ccnnc1	2022308	BWIXVAOEDHROEF-UHFFFAOYSA-N	194.190	0.151	0	40	ACAB	
N[C@H]1CCCCC[C@H]1C(=O)O	4202489	QKYSUVFRBTZYIQ-RQJHMYQMSA-N	157.213	0.979	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H](CC)CN1	4203183	CKBSFVQGQNNQNH-YUMQZZPRSA-N	171.240	0.938	0	40	ACAB	
CC1=N[C@@H](C(=O)O)C[C@@H]1C	4691876	DQFBEKMAPIHNQV-UJURSFKZSA-N	141.170	0.940	0	40	ACAB	
CC(C)C(=O)N1CCOCC1	5380267	GSBBRQAUAKEVIN-UHFFFAOYSA-N	157.213	0.501	0	40	ACAB	
C[C@]1(O)CC[C@H](O)C[C@@H]1CC(=O)O	5495690	XXHPCWWHYYHTLG-FJXKBIBVSA-N	188.223	0.373	0	40	ACAB	
CN(C)C(=O)[C@@H]1CCCO1	6791982	GERPMKMHIZWQKY-LURJTMIESA-N	143.186	0.254	0	40	ACAB	
CC(=O)Nc1cc(C)c(N)cn1	8698150	IHZJIMFVFYNPMM-UHFFFAOYSA-N	165.196	0.931	0	40	ACAB	
CCC12CNCC(CC)(CNC1)C2O	13682240	VYLZRXZRIFYRDM-UHFFFAOYSA-N	198.310	0.347	0	40	ACAB	
CN[C@@H](C(=O)O)c1cccnc1	14807340	WGPJCOKTSWFSAI-SSDOTTSWSA-N	166.180	0.427	0	40	ACAB	biogenic,in-vitro
CN1CCNc2cncnc21	20975073	HRUVCODCUGRMSS-UHFFFAOYSA-N	150.185	0.338	0	40	ACAB	
CC1(C)[C@H](CO)CC=[N+]1[O-]	22058087	TUYOGUBDFMPSLK-LURJTMIESA-N	143.186	0.358	0	40	ACAB	in-vitro
C1CNC[C@@H]([C@H]2CCO2)C1	23890984	GHGLJFQALAXWKZ-JGVFFNPUSA-N	141.214	0.775	0	40	ACAB	
Cn1ncc2c1NCCC2	25937865	BSIJDVMDCGMHGW-UHFFFAOYSA-N	137.186	0.778	0	40	ACAB	
NCCc1nc[nH]c1Br	32199362	IDMAMVSNTMUBNI-UHFFFAOYSA-N	190.044	0.673	0	40	ACAB	
CNC1CCN(C2CCOCC2)CC1	36319880	HKVNOHYPJPWWRB-UHFFFAOYSA-N	198.310	0.849	0	40	ACAB	
CNC1(CO)CCCCC1	38121156	STFXLPCFNRGVQH-UHFFFAOYSA-N	143.230	0.901	0	40	ACAB	in-vitro
COC(=O)[C@H]1O[C@@]1(C)C(C)C	39103562	XDGSWWCDJFZIAJ-SVRRBLITSA-N	158.197	0.973	0	40	ACAB	
O=C1CC(=O)N(Cc2ccccc2)C1	39117136	QELVYIQQUJJODY-UHFFFAOYSA-N	189.214	0.988	0	40	ACAB	in-vitro
CC(C)C(=O)[C@H]1CCCN1	41166952	PBQZSVNJVABPPR-SSDOTTSWSA-N	141.214	0.964	0	40	ACAB	
NCc1ccsc1N	44248871	KGTUZGCZDTVJKL-UHFFFAOYSA-N	128.200	0.789	0	40	ACAB	
CN1CCC[C@@H]1[C@@H]1CCCN1	51360046	OWKCKFLYGJEUPI-DTWKUNHWSA-N	154.257	0.833	0	40	ACAB	
NCC1=Nc2ccccc2CN1	68577346	KETBIVJIBGPTFH-UHFFFAOYSA-N	161.208	0.779	0	40	ACAB	in-vitro
CC(C)[C@@](N)(C(=O)O)C(F)(F)F	69548401	PXXUPNKLEHWHMH-RXMQYKEDSA-N	185.145	0.987	0	40	ACAB	
CNc1cc(C[C@H]2CCNC2)ncn1	72344179	UNJVLUZCJDEBHC-MRVPVSSYSA-N	192.266	0.670	0	40	ACAB	
O=C1CCNCC12CCOCC2	82401460	YHLWGYWIHHPAPD-UHFFFAOYSA-N	169.224	0.346	0	40	ACAB	
Cc1ccc(=O)[nH]c1CN	82837188	TYJUSWMDFNWLOD-UHFFFAOYSA-N	138.170	0.142	0	40	ACAB	
COC(=O)c1ccc2nn(C)nc2c1	95933431	MAAVUXWJWSJSQD-UHFFFAOYSA-N	191.190	0.755	0	40	ACAB	
Cc1cc(CN2CC[C@@H](N)C2)n[nH]1	96523526	LOEVWPGFVIGNBN-MRVPVSSYSA-N	180.255	0.251	0	40	ACAB	
CO/C=C(/F)C(=O)O	98175128	VEEAZULUHOYAHG-NSCUHMNNSA-N	120.079	0.528	0	40	ACAB	
C1=C[C@H]2CC[C@H]1NO2	100074645	PDGIWPLEXHDKNR-WDSKDSINSA-N	111.144	0.608	0	40	ACAB	
COC(=O)C1=C(CO)[C@@H]2C=C[C@@H]1C2	102933910	QFQKMAHLFBUZBV-RNFRBKRXSA-N	180.203	0.654	0	40	ACAB	
Cc1nnc2n1CC[C@H]2C(=O)O	107121105	MKFGJRWRZDCEHR-RXMQYKEDSA-N	167.168	0.158	0	40	ACAB	
O=C1NCCOc2cc(O)ccc21	107252492	UPEPOORKWSYULD-UHFFFAOYSA-N	179.175	0.514	0	40	ACAB	
OC[C@@H]1CNC[C@H]1c1ccccn1	238716083	PPICTTPSAMOPEL-DTWKUNHWSA-N	178.235	0.377	0	40	ACAB	
CCCN1CC[C@@H](N)[C@H](F)C1	252478455	AMSZEDVBSNCLHD-HTQZYQBOSA-N	160.236	0.768	0	40	ACAB	
CC(C)n1nccc1CNCCO	256052595	NYAHRZIHQDMDLF-UHFFFAOYSA-N	183.255	0.546	0	40	ACAB	
Nc1nc(O)c2c(n1)N[C@H](C1CC1)C2	256053306	QXMBJAVVEAPQSE-LURJTMIESA-N	192.222	0.511	0	40	ACAB	
Cc1cnc(N[C@@H]2CC[C@H]2O)nc1	306318752	SKBRSKJTDDTTBX-HTQZYQBOSA-N	179.223	0.720	0	40	ACAB	
Cc1ccnc(O[C@H]2CCN(C)C2)n1	585650496	AJYHLJVRZDDOND-VIFPVBQESA-N	193.250	0.868	0	40	ACAB	
C[C@@H]1C(=O)N=C2C=CC=CN2C1=O	226764	BZPOYQDDCPEVOZ-ZCFIWIBFSA-N	176.175	0.473	0	40	ACAB	
CC(C)C[C@H](NO)C(=O)O	392933	HJEXNFCNNXWHLC-YFKPBYRVSA-N	147.174	0.465	0	40	ACAB	
O=C1N/C(=C/c2ccccc2)OC1=O	1752443	XOBNTJDSZFNXMG-VURMDHGXSA-N	189.170	0.658	0	40	ACAB	
Cc1cc(N)ncc1N	2585535	HSWAACWBNMVEEW-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	in-vitro
Nc1c(C=O)cc(C=O)c(N)c1N=O	3845118	MHEGDFALRXCHGE-UHFFFAOYSA-N	193.162	0.874	0	40	ACAB	
O=C(O)CNC1CCC1	5133436	KQLGGQARRCMYGD-UHFFFAOYSA-N	129.159	0.213	0	40	ACAB	
CC(=O)O[C@@H]1CCCO1	5166358	DCMUJUQQBAFVLJ-ZCFIWIBFSA-N	130.143	0.686	0	40	ACAB	
CCC1=NN2C(=O)CC(=O)N=C2S1	5296991	NOBIPXSGTRMHSA-UHFFFAOYSA-N	197.219	0.572	0	40	ACAB	
CC(=O)N1[C@@H](O)C[C@@H](C)N1C(C)C	5355753	KXMJYIWRTKKESC-APPZFPTMSA-N	186.255	0.571	0	40	ACAB	
CC1=NCCN=C1C	5457875	APYDCJBHJXFOTJ-UHFFFAOYSA-N	110.160	0.922	0	40	ACAB	
CCOC(=O)C[C@H]1CCCN1	5829570	MYUVDBULNNBWOG-SSDOTTSWSA-N	157.213	0.692	0	40	ACAB	in-vitro
C[C@@H]1NC1(C)C	8615625	AMDSLFHCCDFCGU-BYPYZUCNSA-N	85.150	0.757	0	40	ACAB	
O=C(O)c1ccn(CC(F)F)n1	12395168	OLHZBMQEQFYPKF-UHFFFAOYSA-N	176.122	0.846	0	40	ACAB	in-vitro
CCOC(=O)[C@H](O)c1nccn1C	15443518	PFRHQLSSLNLGFG-ZCFIWIBFSA-N	184.195	0.017	0	40	ACAB	in-vitro
CCCCn1cnc2c(=O)[nH]cnc21	18153755	PYQRTVFFAKSPAO-UHFFFAOYSA-N	192.222	0.920	0	40	ACAB	
CN(C)c1cncc([C@H]2CCCN2)n1	19686781	WVLYKGKHRJXVTJ-MRVPVSSYSA-N	192.266	0.967	0	40	ACAB	
COCCN1C[C@@H]2CNC[C@@H](C2)C1	19723325	DUQFKKAXAPVNPV-AOOOYVTPSA-N	184.283	0.174	0	40	ACAB	
CN(CCCN)CC(F)(F)F	19834717	ZBYHEAZATJKSFM-UHFFFAOYSA-N	170.178	0.829	0	40	ACAB	
CCc1ccc([C@H](NC)C(N)=O)cc1	37869867	LKPHKZXYTOCEDH-JTQLQIEISA-N	192.262	0.995	0	40	ACAB	
CC(=O)Nc1cc(N)cc(N)c1	39366771	RRGZEHUZPQPARM-UHFFFAOYSA-N	165.196	0.809	0	40	ACAB	
OCC1(O)CCCC1	39616485	HBIQSLRAIUMVEV-UHFFFAOYSA-N	116.160	0.284	0	40	ACAB	in-vitro
c1nc([C@H]2CCCCN2)no1	39947107	KQAUEFLTGOYXCD-ZCFIWIBFSA-N	153.185	0.884	0	40	ACAB	in-vitro
CN(C)c1ncc(CO)cn1	39957371	IWHPUYQOCIXFAB-UHFFFAOYSA-N	153.185	0.035	0	40	ACAB	
COCC(=O)N[C@@H](C)Cc1ccco1	40074691	CLFZEVGBZHSZPK-QMMMGPOBSA-N	197.234	0.973	0	40	ACAB	
C[C@H](N)C(=O)NCc1ccsc1	63154673	GAJDYLDFQIFOAH-LURJTMIESA-N	184.264	0.712	0	40	ACAB	
CC1(C)CC(=O)N1	66348968	IGWGXZKGWFYOHE-UHFFFAOYSA-N	99.133	0.285	0	40	ACAB	
CCOC(=O)c1cc(F)[nH]n1	72190596	FCQJGOMGQMVHEN-UHFFFAOYSA-N	158.132	0.726	0	40	ACAB	in-vitro
C[C@@H]1CNC[C@]1(CO)C(F)(F)F	83332805	FRPZUZZPIMLHSV-PHDIDXHHSA-N	183.173	0.767	0	40	ACAB	
NC[C@H]1NCCc2sccc21	90394306	HKXJRTHHSITXHE-SSDOTTSWSA-N	168.265	0.894	0	40	ACAB	
NC(=O)NCCCCN=O	91352794	LAYAQBPHJGFHJE-UHFFFAOYSA-N	145.162	0.201	0	40	ACAB	
O=C1Cc2cccnc2CN1	97758531	XYLHYWKYZKPDRD-UHFFFAOYSA-N	148.165	0.254	0	40	ACAB	
O=c1cc(O)c2ccc(O)cc2[nH]1	100223605	CRHGUMIAEQFWIZ-UHFFFAOYSA-N	177.159	0.939	0	40	ACAB	
C[C@@H](N)Cc1cn[nH]c1	107323682	BJHXFXZRIMEDER-RXMQYKEDSA-N	125.175	0.299	0	40	ACAB	
O=C(O)c1nnc2ccc(O)cn12	257910125	QEISQNKJIQSYKH-UHFFFAOYSA-N	179.135	0.133	0	40	ACAB	
O=C1CCCN1C[C@H]1CO1	77078	ZNCCGGMWVUBVBO-LURJTMIESA-N	141.170	0.008	0	40	ACAB	
[O-][N+]1=CCCC1	1706680	SIZSLAYQYNQFCH-UHFFFAOYSA-N	85.106	0.361	0	40	ACAB	
O=C1[C@@H](O)CCN1Cc1ccccc1	4352984	ZFKSGLSXEGBCIH-JTQLQIEISA-N	191.230	0.780	0	40	ACAB	
C[C@H](N)c1ccc(C(=O)O)o1	4487006	JMOQQZJEIWEKMY-BYPYZUCNSA-N	155.153	0.998	0	40	ACAB	
CN(CCN(C)N=O)N=O	4743745	YHIARNFLMZPJGR-UHFFFAOYSA-N	146.150	0.213	0	40	ACAB	
CCOC(=O)c1n[nH]nc1Cl	4817834	SZXVQNOLKJJDGL-UHFFFAOYSA-N	175.575	0.635	0	40	ACAB	
CCC[C@@H]1CC(=O)N[C@H]1C(=O)O	4897364	HPLGGNOOIMRCEL-IYSWYEEDSA-N	171.196	0.376	0	40	ACAB	
CCCNC(=O)C(=O)OCC	5591220	FAHKAKRNEJWVNP-UHFFFAOYSA-N	159.185	0.076	0	40	ACAB	
NC(=O)COC(=O)c1ccccc1F	6473654	MTDDHTASRQDZOC-UHFFFAOYSA-N	197.165	0.468	0	40	ACAB	
NC(=S)Nc1ncccc1O	6756455	ZQGWLTCIEXUCJU-UHFFFAOYSA-N	169.209	0.443	0	40	ACAB	
O=[N+]([O-])/C=C1/CCCCN1	13551357	SKKTZJVNTSSCLS-WAYWQWQTSA-N	142.158	0.878	0	40	ACAB	
Cc1nc(C)c(F)c(=O)[nH]1	17289396	LINWSDIYFZGXLA-UHFFFAOYSA-N	142.133	0.526	0	40	ACAB	
O[C@H](c1ncccn1)C1CC1	17787196	GGEMQKGJSONMBR-ZETCQYMHSA-N	150.181	0.920	0	40	ACAB	in-vitro
F[C@@H]1COc2ccnn2C1	18554891	KACUENSYCWCRNT-YFKPBYRVSA-N	142.133	0.614	0	40	ACAB	
O=C1CCN(Cc2ccccc2)C1=O	25973606	SYXGGMOJCHZAAY-UHFFFAOYSA-N	189.214	0.988	0	40	ACAB	in-vitro
Cc1cc(-c2n[nH]c(N)n2)ccn1	29395679	UPSVCCMMTFCUNK-UHFFFAOYSA-N	175.195	0.757	0	40	ACAB	
CC(C)NC(=O)CN1CCCC1	32642352	VZKYFJQZMLDYED-UHFFFAOYSA-N	170.256	0.607	0	40	ACAB	
CCn1nccc1C(N)=O	34925186	VUTNVVLZSDFTRI-UHFFFAOYSA-N	139.158	0.002	0	40	ACAB	
NC[C@@H](N)c1cccc(F)c1	35677088	BJBRECRPMUHDDE-MRVPVSSYSA-N	154.188	0.784	0	40	ACAB	
CC(=O)OCc1cnn(C)c1	47844031	BMIKPWJBRLKYJB-UHFFFAOYSA-N	154.169	0.483	0	40	ACAB	in-vitro
CC(=O)Nc1nc(C)n(C(C)=O)n1	59488838	BFNRKOZTQADFJK-UHFFFAOYSA-N	182.183	0.205	0	40	ACAB	
Cn1cc([C@H]2C[C@@H]2CO)cn1	62720240	URIYOLNFVQZPCW-SVRRBLITSA-N	152.197	0.516	0	40	ACAB	
COc1cc(O)ccc1[C@H](N)C(=O)O	72191125	XLYKOYCJLKZBIA-QMMMGPOBSA-N	197.190	0.485	0	40	ACAB	
NCc1cncn1CC(F)(F)F	76602986	ALPJRXTXJMWWEV-UHFFFAOYSA-N	179.145	0.904	0	40	ACAB	
O=C(O)COCc1ccccn1	77262229	XBRTWUIFHFTUKK-UHFFFAOYSA-N	167.164	0.683	0	40	ACAB	in-vitro
NC(=O)C1(c2ccncc2)CC1	82046580	JVPMPKVKHAAUHD-UHFFFAOYSA-N	162.192	0.599	0	40	ACAB	
CC(C)(C)CC[C@H](N)C(N)=O	83144598	VTCAPSIEEUTMNG-LURJTMIESA-N	158.245	0.625	0	40	ACAB	in-vitro
O=C(O)c1ccnnc1S	87616406	SBTBYVCXHFRSMI-UHFFFAOYSA-N	156.166	0.464	0	40	ACAB	
Cc1nnsc1C(=N)N	91695986	DXFJKRBRARHEFL-UHFFFAOYSA-N	142.187	0.131	0	40	ACAB	
C1S[C@H]2CN[C@H]1C2	100944057	LTQBUWVDIKUNHJ-CRCLSJGQSA-N	115.201	0.464	0	40	ACAB	
C[C@H]1CC[C@H](C(=O)O)NC1	104619259	JYWQLXDCNQQXGO-NTSWFWBYSA-N	143.186	0.459	0	40	ACAB	
CC(C)N1C[C@@H](O)C[C@H]1C	107218395	XTBRTPMIUKLFRC-SFYZADRCSA-N	143.230	0.850	0	40	ACAB	
O[C@H]1CC[C@H]2C[C@@H]1CN2	144095523	NVKHMNYOEYNRHY-VQVTYTSYSA-N	127.187	0.119	0	40	ACAB	
O=C1COC12CCC2	238607182	MOEPMSUBLHKUBH-UHFFFAOYSA-N	112.128	0.508	0	40	ACAB	
NC[C@H]1[C@H]2CC[C@H]1[C@H](O)C2	242750498	ZOWGYSSQUAALKE-FKSUSPILSA-N	141.214	0.352	0	40	ACAB	
CCCCn1nnc(C(=O)O)c1N	256054450	WHWIACUHOPMRRV-UHFFFAOYSA-N	184.199	0.359	0	40	ACAB	
COC(=O)C12CCC(CO)(C1)C2	306145597	JWCNUNHJCKGXDJ-UHFFFAOYSA-N	170.208	0.712	0	40	ACAB	
Cn1ncc2c1CC[C@@H](C(=N)N)C2	575425608	ULOQOFOXLQTKKZ-ZCFIWIBFSA-N	178.239	0.461	0	40	ACAB	
Cc1ccc(C(N)=O)c(C)n1	173050	MPQHBWNDIOJYNP-UHFFFAOYSA-N	150.181	0.797	0	40	ACAB	
CCCC(=O)Nc1nnnn1CCC	569477	IWYGHYJEMLQYGE-UHFFFAOYSA-N	197.242	0.822	0	40	ACAB	
Cc1nn(C(F)F)c(C)c1C(N)=O	2785963	VBZLTSYAKIIJBP-UHFFFAOYSA-N	189.165	0.994	0	40	ACAB	
OC[C@@H]1C[C@H]1c1c[nH]cn1	3943288	KMDZFMSQTWOMRO-NTSWFWBYSA-N	138.170	0.506	0	40	ACAB	in-vitro
O=C(O)[C@H](CO)C(F)(F)F	4266610	PKKMMANRRSONBS-REOHCLBHSA-N	158.075	0.242	0	40	ACAB	in-vitro
Cc1ccoc1C(=O)NCCCN	4618952	FSVZRKHUXDCFIY-UHFFFAOYSA-N	182.223	0.667	0	40	ACAB	in-vitro
O=C1SC(=O)[C@@H]2[C@H]1[C@@H]1CC[C@H]2O1	5134579	CKSGDNACNWITHQ-GUCUJZIJSA-N	184.216	0.580	0	40	ACAB	
C[C@H]1CC(=O)Nc2nc(N)ncc21	5766299	LZDKGTQQOOORPW-BYPYZUCNSA-N	178.195	0.505	0	40	ACAB	
CCC[C@H]1ON1C	5839891	QDNVKESMWBRZQC-LWOQYNTDSA-N	101.149	0.990	0	40	ACAB	
CC(C)CNCC(=O)N(C)C	20036803	OVOXNGZIJFNIJV-UHFFFAOYSA-N	158.245	0.320	0	40	ACAB	
O=C(O)CCNC(=O)C1CCCC1	20284970	CQVCSQWKPXBBHM-UHFFFAOYSA-N	185.223	0.768	0	40	ACAB	
C[C@H](N)CCn1cncn1	20429227	ODGGHRYHUQOMIE-LURJTMIESA-N	140.190	0.015	0	40	ACAB	in-vitro
CCOC(=O)/C=C\N(C)C	31392128	MVUMJYQUKKUOHO-WAYWQWQTSA-N	143.186	0.625	0	40	ACAB	biogenic,in-vitro
C=CC(=O)N[C@H](C)CN1CCCC1=O	37790386	MZMZZWRWQRWSRD-MRVPVSSYSA-N	196.250	0.300	0	40	ACAB	
Cc1c[nH]c(CO)c(C)c1=O	39059438	QAZJWGGYPDKWMQ-UHFFFAOYSA-N	153.181	0.484	0	40	ACAB	
Cc1[nH]c(=O)ccc1O	39116651	UBHMBGUQMBSHGY-UHFFFAOYSA-N	125.127	0.389	0	40	ACAB	
CCN1CCN(N=O)CC1	39246076	CWZUYOLYTOIBRY-UHFFFAOYSA-N	143.190	0.305	0	40	ACAB	
COC(=O)[C@H](N)Cc1ccsc1	44326954	LOQJOEVPJCMGKJ-SSDOTTSWSA-N	185.248	0.791	0	40	ACAB	
CN[C@@H](COC(C)C)C(=O)OC	45502392	XJHFOYPAUDPCTO-ZETCQYMHSA-N	175.228	0.172	0	40	ACAB	biogenic
NCc1cn(Cc2ccccn2)cn1	82530136	WQOXPXMVGSCNIC-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
NC[C@@H]1CCC2(C1)OCCO2	82846082	WXYAYVWLCURXPF-SSDOTTSWSA-N	157.213	0.488	0	40	ACAB	
CCCCOC(=O)[C@]1(N)CCOC1	82963109	WLXZWNOGIHHQBQ-VIFPVBQESA-N	187.239	0.448	0	40	ACAB	in-vitro
N[C@H]1C[C@@H]2CCCN(C1)C2	83255381	NCTCPDDJWQBCMA-YUMQZZPRSA-N	140.230	0.429	0	40	ACAB	
CC1(C)CCC[C@@]12NC(=O)NC2=O	83825771	NTIBUKKLSXENLG-VIFPVBQESA-N	182.223	0.775	0	40	ACAB	in-vitro
CC(C)(C)[C@H]1CNC(=O)CN1	84427088	JECVQBOCKVTYIS-ZCFIWIBFSA-N	156.229	0.121	0	40	ACAB	
Nc1ccc2[nH]c(=O)ccc2c1N	85386116	VLJKQRSVXRDHQM-UHFFFAOYSA-N	175.191	0.693	0	40	ACAB	
Cn1nc(N)n(-c2ccccc2)c1=O	88190063	GDJJVMDPIUWOIJ-UHFFFAOYSA-N	190.206	0.153	0	40	ACAB	
CCC(CC)C(=O)NC[C@@H]1CO1	95097067	PIISSCVQLIFUAZ-MRVPVSSYSA-N	171.240	0.938	0	40	ACAB	
Nc1nn(CC(F)F)c2nccnc12	95097573	WUUFDNFIMQRJFL-UHFFFAOYSA-N	199.164	0.674	0	40	ACAB	
C[C@@H]1OCC[C@@H](C(=O)O)O1	95891298	AGUWJLDAYXVSBT-UHNVWZDZSA-N	146.142	0.223	0	40	ACAB	
COC(=O)c1cc(OC)nc(C)n1	96524167	PLYUIICLTQITBK-UHFFFAOYSA-N	182.179	0.580	0	40	ACAB	
CCCN1CCOC2(CCNCC2)C1	96531550	QGTAJVLZVQZWAB-UHFFFAOYSA-N	198.310	0.851	0	40	ACAB	
O=C1N[C@H]2CCC[C@H]1C2	104595192	BRGPSZFYMOKYSJ-WDSKDSINSA-N	125.171	0.675	0	40	ACAB	
O=C1OC[C@H]2C[C@@H]12	107114222	PNEPXIIVGHYESL-QWWZWVQMSA-N	98.101	0.179	0	40	ACAB	
CC(=O)C1=NN[C@@H](C(F)F)C1	217740540	IVICNUWPUKTLAK-RXMQYKEDSA-N	162.139	0.558	0	40	ACAB	
C[C@@]12CC[C@H](O)[C@H](CN1)C2	225797151	NBFJGLBJKQMASU-FXQIFTODSA-N	141.214	0.509	0	40	ACAB	
c1ncn(C2C[C@@H]3CC[C@H](C2)N3)n1	307075913	CNRYUQLJOKDELV-JVHMLUBASA-N	178.239	0.734	0	40	ACAB	
[O-][n+]1ccccc1F	1703851	REEQLUWLFOEMLN-UHFFFAOYSA-N	113.091	0.459	0	40	ACAB	
CCCCNC(=O)[C@@H](C)O	1712685	YYPXVBKQCDCNCD-ZCFIWIBFSA-N	145.202	0.284	0	40	ACAB	
CCN(CC)C(=O)N1CCNCC1	1847836	IWJSZNIFIDAYDY-UHFFFAOYSA-N	185.271	0.353	0	40	ACAB	in-vitro
CCO[C@@H](C)O[C@H](CO)CCO	2581404	SNYNSRJHDYPCHN-SFYZADRCSA-N	178.228	0.129	0	40	ACAB	
Cc1cc(=O)c2cnn(C)c2[nH]1	4876772	XIJVYDRFAKVCOH-UHFFFAOYSA-N	163.180	0.570	0	40	ACAB	
CCN(CC)C(=O)[C@H]1CCCCN1	6381739	BWTDDMYSMJFACO-SECBINFHSA-N	184.283	0.997	0	40	ACAB	
CC(C)CNc1nc(=O)cn[nH]1	7995026	OVKLGPHQVJJNDV-UHFFFAOYSA-N	168.200	0.233	0	40	ACAB	
Cc1cc(C)n2ncc(C(N)=O)c2n1	9047216	MCXZEAUFVCMQFN-UHFFFAOYSA-N	190.206	0.445	0	40	ACAB	
Cc1cc2ncc(N)cn2n1	12396856	BWEDESALKLSRMT-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
COC(=O)[C@@](C)(N)C(F)(F)F	15442285	RLPDNZHFLNFZOX-SCSAIBSYSA-N	171.118	0.439	0	40	ACAB	in-vitro
Cc1ccc2[nH]cnc(=O)c2n1	17107354	QURMGSXLBHICEN-UHFFFAOYSA-N	161.164	0.627	0	40	ACAB	
O=C(CN1CCNCC1)c1ccco1	19673231	NYCFEWFXXHEAFG-UHFFFAOYSA-N	194.234	0.368	0	40	ACAB	in-vitro
Cc1ccc(CN(C)C(=O)CN)cc1	20264590	ZNNFLYHLVMBQNR-UHFFFAOYSA-N	192.262	0.912	0	40	ACAB	
OC[C@@H]1NCc2ccccc21	24317799	WYIZHVASMVUIDK-VIFPVBQESA-N	149.193	0.823	0	40	ACAB	
Sc1ccnnc1	26459860	ZGUJIOLKLSYOEN-UHFFFAOYSA-N	112.157	0.765	0	40	ACAB	
CCNC(=O)NC1CCC(=O)CC1	36880159	ZPQIJWWXVWIGJK-UHFFFAOYSA-N	184.239	0.817	0	40	ACAB	
COCCNCC(F)F	37755672	GGOBQEUBVUEHEL-UHFFFAOYSA-N	139.145	0.488	0	40	ACAB	in-vitro
COC(=O)[C@@](C)(O)C(F)(F)F	39630912	JQIVIJNGOXXHPV-SCSAIBSYSA-N	172.102	0.473	0	40	ACAB	
NC(=O)C[C@@H](N)C1CCCCC1	51689955	ZBHYMBGLJYOYSZ-MRVPVSSYSA-N	170.256	0.769	0	40	ACAB	in-vitro
CCN(C)[C@@H]1CCNC1	51782996	YVPGYPWDDYIQJP-SSDOTTSWSA-N	128.219	0.300	0	40	ACAB	in-vitro
CCN1C[C@@H](C)N[C@H](C)C1	70533555	WETMGCUENOHMKS-HTQZYQBOSA-N	142.246	0.689	0	40	ACAB	in-vitro
Cn1ccc(=O)cc1C(=O)O	75539891	GGDXELDBKMSJSV-UHFFFAOYSA-N	153.137	0.084	0	40	ACAB	
CC1(C)NCc2c(N)n[nH]c21	83268304	KLDLJJRSWZYEFL-UHFFFAOYSA-N	152.201	0.330	0	40	ACAB	
CC(C)(O)CN[C@H]1CCSC1	83461186	BYZDKNSLOMPPSW-ZETCQYMHSA-N	175.297	0.852	0	40	ACAB	
Cc1cnc2n1CCNCC2	84302450	CKBXORWIBBMAIX-UHFFFAOYSA-N	151.213	0.337	0	40	ACAB	
O=C(Nc1nccs1)C1CNC1	84408074	SPZHOIIGOKCTSI-UHFFFAOYSA-N	183.236	0.301	0	40	ACAB	
Nc1nn(CC(F)F)cc1C(=O)O	95836871	CMSNHUYCWBEMBE-UHFFFAOYSA-N	191.137	0.429	0	40	ACAB	
CCC1(CC)CNCC[S@]1=O	95883478	PBFHCDHJDQMZAZ-NSHDSACASA-N	175.297	0.897	0	40	ACAB	in-vitro
COC(=O)c1cc(C)n2nccc2n1	95919948	GTEMHHNJGQDPBE-UHFFFAOYSA-N	191.190	0.824	0	40	ACAB	
CCn1c2c(ccc1=O)C[C@H](N)CC2	96260640	FAFLLIORHPFYFQ-SECBINFHSA-N	192.262	0.684	0	40	ACAB	
C[C@]1(O)[C@@H]2[C@@H]3[C@H]4[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@](C)(O)[C@@H]24	104282154	IJZYUZHMQPAATI-SEGZICTBSA-N	192.258	0.486	0	40	ACAB	
N[C@@]12CCC[C@@](N)(CC1)C2	104639860	FRAOIVSDZFZBFA-OCAPTIKFSA-N	140.230	0.749	0	40	ACAB	
COC(=O)C[C@H]1CN2CCC1CC2	107977688	BKODRUGPWSHWSW-VIFPVBQESA-N	183.251	0.891	0	40	ACAB	
COC(=O)Cc1c(C)cc[nH]c1=O	149943740	RKQJMFCGYNUAEP-UHFFFAOYSA-N	181.191	0.399	0	40	ACAB	
C[C@@H]1C[C@]1(CN)[C@@H](O)C1CC1	216574370	WFORLZMGKUDOGY-BWVDBABLSA-N	155.241	0.742	0	40	ACAB	
C[C@H]1C[C@](C)(CO)CC1=O	217889864	ZZGFLLWTXPLCPW-XPUUQOCRSA-N	142.198	0.984	0	40	ACAB	
CO[C@@H]1CNC(C)(C)C1	259051996	AXOQOHRFQWDGOK-LURJTMIESA-N	129.203	0.773	0	40	ACAB	
O=C(O)c1cnc(OCCF)nc1	382688002	GWWSVVKKSKGCKU-UHFFFAOYSA-N	186.142	0.523	0	40	ACAB	
C[C@H](O)C1CC(=O)C1	409423776	CZPKYBVPSNXKAO-BYPYZUCNSA-N	114.144	0.346	0	40	ACAB	
Cc1nccn1[C@@H]1CC[C@H]1O	585298786	HYQUQFJXLFQETH-HTQZYQBOSA-N	152.197	0.887	0	40	ACAB	
COC(=O)C1=C[C@H]2OC(C)=C[C@H]2N1	1908512015	PRLYBOOTPOCDAF-HTRCEHHLSA-N	181.191	0.318	0	40	ACAB	
COc1ccc(N)cc1CO	1672529	GGIYQZBTVHNMLD-UHFFFAOYSA-N	153.181	0.770	0	40	ACAB	in-vitro
OCCO[C@H]1CCCC[C@H]1O	1696949	KMZBOOYQYOGGFG-SFYZADRCSA-N	160.213	0.299	0	40	ACAB	
CNC1=N[N+]2=CCCC[C@H]2S1	1730274	IYXJCYPGAACMOI-ZCFIWIBFSA-N	170.261	0.817	0	40	ACAB	
N[C@](CO)(Cc1ccccc1)C(=O)O	2387089	ZMNNAJIBOJDHAF-JTQLQIEISA-N	195.218	0.004	0	40	ACAB	
Cc1cc(=O)n2c(n1)SCC2	2680007	XVTANWUGQJTFBY-UHFFFAOYSA-N	168.221	0.657	0	40	ACAB	
CCCCNS(C)(=O)=O	3165208	XXXZQWGEVVOWFW-UHFFFAOYSA-N	151.231	0.336	0	40	ACAB	
CCOC(=O)[C@H]1CC=CN1C(C)=O	3846727	YSYAJSRTFSDXAT-MRVPVSSYSA-N	183.207	0.684	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O	4321852	IVVOCRBADNIWDM-RNGGSSJXSA-N	184.191	0.818	0	40	ACAB	
CNCc1nnc2n1CCCCC2	12505095	ONIBARNLHAWNMB-UHFFFAOYSA-N	180.255	0.724	0	40	ACAB	in-vitro
C[C@H](C1CC1)[C@H](N)C(=O)O	13347817	NAKLBXVLJBZSIP-XINAWCOVSA-N	143.186	0.444	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1CC[C@@H](C)N1	14593206	SIHWTRLYXYEMIA-RNFRBKRXSA-N	157.213	0.690	0	40	ACAB	
O=C(Nc1ccon1)[C@H]1CCCO1	16604621	QHGJSPDJRDASBK-ZCFIWIBFSA-N	182.179	0.792	0	40	ACAB	
OC[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2	18865988	PJHFJPQXWVYPRM-HSNKUXOKSA-N	142.198	0.386	0	40	ACAB	
NCC1(N)CCCCC1	19369235	QCDMSCUTQSXHCU-UHFFFAOYSA-N	128.219	0.607	0	40	ACAB	in-vitro
O=C([C@@H]1CCNC1)N1CCCCC1	19686048	ANIJPUFKQQMKKS-SECBINFHSA-N	182.267	0.608	0	40	ACAB	
OCc1cc([C@H]2CCCN2)n[nH]1	19686282	AFPVTTBPBVLOFU-SSDOTTSWSA-N	167.212	0.327	0	40	ACAB	
Oc1nncc2nccnc12	24601200	PMAXBQOLIUDQFF-UHFFFAOYSA-N	148.125	0.125	0	40	ACAB	
Cc1cc(CCCN)on1	26422623	JFHIGUKSVGJENI-UHFFFAOYSA-N	140.186	0.874	0	40	ACAB	
COC(=O)c1c[nH]c(=S)[nH]1	27345454	FXKGUEKEBDCIKU-UHFFFAOYSA-N	158.182	0.859	0	40	ACAB	
NCCCN1CCC1	34469126	YFZGXSSOURPKGL-UHFFFAOYSA-N	114.192	0.041	0	40	ACAB	in-vitro
COc1ccc([C@@H](N)CO)cc1OC	36949507	JVZVUXBFNRPOAY-QMMMGPOBSA-N	197.234	0.696	0	40	ACAB	
Cc1[nH]ncc1CNC1CCNCC1	38041584	LCRNSLMCJKHJQB-UHFFFAOYSA-N	194.282	0.560	0	40	ACAB	
CS(=O)(=O)[C@H]1CCCCC1=O	47843856	KILKRQFHFYYRNM-ZETCQYMHSA-N	176.237	0.543	0	40	ACAB	in-vitro
Cn1cccc1C(=O)N1CC[C@@H](N)C1	50228751	PWCZPGRIYPJSLF-MRVPVSSYSA-N	193.250	0.198	0	40	ACAB	
Cn1cc(-c2nccc(N)n2)cn1	50867227	JKOPUKSGHPCYDF-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	
CC(C)[C@H]1NC(=O)N(C2CC2)C1=O	54457377	YVBLRUXITZYUHS-SSDOTTSWSA-N	182.223	0.725	0	40	ACAB	
C[C@@H](N)c1nc(-c2cccnc2)n[nH]1	61843933	ATMXWRRKCZYAEA-ZCFIWIBFSA-N	189.222	0.886	0	40	ACAB	
C[C@@H]1CNCCN1c1ncc(F)cn1	72203156	VXMAZJDOGDWLDN-SSDOTTSWSA-N	196.229	0.414	0	40	ACAB	
CC(C)NC(=O)c1cc(N)nn1C	72338221	QIOAAPWPIYYCHH-UHFFFAOYSA-N	182.227	0.141	0	40	ACAB	
C1CO[C@H]([C@H]2CNCCO2)C1	74942009	CVLNFOCRCHIYQR-JGVFFNPUSA-N	157.213	0.154	0	40	ACAB	in-vitro
CC[C@@]1(C)CNC(=O)C1	78730875	XXBDVSFUTMOBHO-SSDOTTSWSA-N	127.187	0.923	0	40	ACAB	in-vitro
NCc1cnn(-c2ccccc2F)n1	89262237	DMUWKMTXMKMASY-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
O=C1CC[C@@H]2CN[C@H](C(=O)O)[C@H]2C1	95743510	UGBKKCGVMTVFMD-DTLFHODZSA-N	183.207	0.028	0	40	ACAB	
COC(=O)[C@H]1C(=O)CC(=O)CC1(C)C	100389980	SVEBLMFGANLNNQ-MRVPVSSYSA-N	198.218	0.734	0	40	ACAB	biogenic,in-vitro
O=C1NC(=O)[C@H]2CC(Cl)=CC[C@H]12	100681286	YPANFBQXIBCTJS-WDSKDSINSA-N	185.610	0.792	0	40	ACAB	
CN1CCC(N2CC[C@H](O)C2)CC1	107172356	GBNCZHMWPNCRLM-JTQLQIEISA-N	184.283	0.147	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@@H]1C1CC1	143994479	HCMJOTMAYTXGHE-HTQZYQBOSA-N	169.224	0.405	0	40	ACAB	
C[C@@H]1C[C@@H](O)[C@@H](C)N1	217869279	UDVPDDAIPDEMDZ-HSUXUTPPSA-N	115.176	0.118	0	40	ACAB	
Cc1ccc2c(nnn2C)c1N	218256443	YBKYJMYNQJZWIU-UHFFFAOYSA-N	162.196	0.859	0	40	ACAB	
Cc1cc(CCO)c(C)nn1	225756391	PLMHIYVULAWKEW-UHFFFAOYSA-N	152.197	0.628	0	40	ACAB	
Cn1c(C2CCC2)n[nH]c1=O	238562300	QYJZKNUVSIGSMG-UHFFFAOYSA-N	153.185	0.376	0	40	ACAB	
Cn1ncc2c1C[C@@H](C(N)=O)CC2	306441206	IUMRRXRDMYBAAT-LURJTMIESA-N	179.223	0.010	0	40	ACAB	
O=C1NCCC[C@@H]1Oc1nccs1	585650513	AQJOXKYWICXGBZ-LURJTMIESA-N	198.247	0.801	0	40	ACAB	
O=C1CCC2(COC2)OC1	953102216	WKBUXKYVGHURAR-UHFFFAOYSA-N	142.154	0.135	0	40	ACAB	
COC=COC	2049251815	SJQBHNHASPQACB-UHFFFAOYSA-N	88.106	0.750	0	40	ACAB	
Cc1cc(C(N)=S)no1	166485	FACDYZJWOVXDHC-UHFFFAOYSA-N	142.183	0.617	0	40	ACAB	
Nc1csnc1C(=O)O	1224079	KRPHJQAXNPHVRE-UHFFFAOYSA-N	144.155	0.424	0	40	ACAB	in-vitro
C=CC1=CSNN1	1624249	OCFITHDNYNRQPC-UHFFFAOYSA-N	114.173	0.770	0	40	ACAB	
CCCOC(=O)CCC(=O)O	1687976	PDOSDCQRPAABHW-UHFFFAOYSA-N	160.169	0.804	0	40	ACAB	
C[C@H](CCF)[C@@H](N)C(=O)O	1743354	OWFHUNKSJOHTHB-RFZPGFLSSA-N	149.165	0.394	0	40	ACAB	
CC[C@H]1OC(=O)C(=O)[C@H]1C	4262044	AYNMTGJJIRLCCD-CRCLSJGQSA-N	142.154	0.527	0	40	ACAB	
S=C(S)NCNC(=S)S	5829417	KZSJAGBYWSYWAK-UHFFFAOYSA-N	198.363	0.553	0	40	ACAB	
CCOC(=O)c1c(O)cc(O)nc1N	9482133	JOOWBWKCMXVMMN-UHFFFAOYSA-N	198.178	0.252	0	40	ACAB	
C[C@@H](O)COC(F)(F)F	16159289	MKYMZVXJKBOGLV-GSVOUGTGSA-N	144.092	0.904	0	40	ACAB	
Nc1ccc(CCO)c(N)c1	34333791	VQUSUEWNKVODST-UHFFFAOYSA-N	152.197	0.386	0	40	ACAB	
COC(=O)[C@H]1CCC[C@H]1N	34347991	RGXCCQQWSIEIEF-NTSWFWBYSA-N	143.186	0.287	0	40	ACAB	
CC(C)(C)OC(=O)NCC(=N)N	36379809	SWBZVFFQFKRUQQ-UHFFFAOYSA-N	173.216	0.447	0	40	ACAB	in-vitro
Cc1cnn(CCC(N)=S)c1	36379950	WTJOHPBOULPHKZ-UHFFFAOYSA-N	169.253	0.868	0	40	ACAB	
CC1(C)C[C@@H](NCCN)CCO1	39949695	PLININLXCGRHGM-QMMMGPOBSA-N	172.272	0.492	0	40	ACAB	
C[C@@H](NC(=O)CN)c1ccc(F)cc1	40414588	ASEVACYAZCTXDD-SSDOTTSWSA-N	196.225	0.962	0	40	ACAB	in-vitro
O=C(OC1CNC1)C1CCC1	42769253	VIKHMUWNQWOUFE-UHFFFAOYSA-N	155.197	0.302	0	40	ACAB	
COCCCOC[C@H]1CCNC1	42772113	LIAIVOQFQLFIMI-VIFPVBQESA-N	173.256	0.649	0	40	ACAB	
CC(=O)CSc1n[nH]c(N)n1	57341314	ASGWFUILMOKDJU-UHFFFAOYSA-N	172.213	0.068	0	40	ACAB	
O=c1cc(C(F)F)[nH]n1CCO	61628860	HBEZTAFAQZYZFQ-UHFFFAOYSA-N	178.138	0.106	0	40	ACAB	
NCC(=O)NCc1ccsc1	63154702	LZODTBACBSQZPX-UHFFFAOYSA-N	170.237	0.323	0	40	ACAB	
COCc1cc(=O)nc(C(C)(C)N)[nH]1	70948557	KRYPDWIDIDSOJE-UHFFFAOYSA-N	197.238	0.110	0	40	ACAB	
c1cnc(N2C[C@@H]3CNC[C@H]3C2)nc1	82666522	LYKHQBGOAHMZJI-IUCAKERBSA-N	190.250	0.132	0	40	ACAB	
SC1=NCN=C2N=CN=C12	85343501	CUZDKDJIGVUXCI-UHFFFAOYSA-N	152.182	0.167	0	40	ACAB	
CNCc1ccnn1CCF	95098613	HYCZZOQDTIVJAC-UHFFFAOYSA-N	157.192	0.572	0	40	ACAB	
COc1ccnc(C(=O)O)c1N	95763895	TXYTXTGLTHEDPC-UHFFFAOYSA-N	168.152	0.371	0	40	ACAB	
O=C(O)c1cc2c(=O)[nH]cnc2cn1	95883740	QLHOWKLZVNAPAZ-UHFFFAOYSA-N	191.146	0.016	0	40	ACAB	in-vitro
CCCC[C@](C)(N)CO	95921860	KIOCABJEBRVQNM-ZETCQYMHSA-N	131.219	0.886	0	40	ACAB	
O=C(O)[C@H]1CN2CC[C@H]1C2	101652481	DJUYKFUHHWOHRZ-WDSKDSINSA-N	141.170	0.023	0	40	ACAB	
COC(=O)c1ccc([C@H](C)N)nc1	104669247	VYMQJIUJCFCVRL-LURJTMIESA-N	180.207	0.888	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@H]31	135691402	YUOZAHBGIJALKD-GKFJPSPNSA-N	152.149	0.152	0	40	ACAB	
NC(=O)c1ccn(CC(F)(F)F)n1	144172214	UJIFLJWNKIHFRK-UHFFFAOYSA-N	193.128	0.544	0	40	ACAB	
O=C1CC[C@H]2C[C@H]2N1	196263517	SHQSKVMZLQYOCE-CRCLSJGQSA-N	111.144	0.285	0	40	ACAB	
CCNc1cc(C(=O)O)cnn1	225737384	FYBZSRVQQQJWFT-UHFFFAOYSA-N	167.168	0.607	0	40	ACAB	
CCN1C(=O)C[C@H]2C[C@H](C(=O)O)[C@H]1C2	242649088	RUELAWMLBYTRLJ-BIIVOSGPSA-N	197.234	0.718	0	40	ACAB	
Cc1cn2c(C(N)=O)cnc2s1	256051269	ILYJGUJBPUYUSA-UHFFFAOYSA-N	181.220	0.803	0	40	ACAB	
CN(c1ccccn1)[C@H]1COC[C@H]1O	585298606	XZMVUMROWZWGTH-DTWKUNHWSA-N	194.234	0.278	0	40	ACAB	
CCN1CCNC(=O)CC12CCC2	880170699	NUSQVQKTVKTGGX-UHFFFAOYSA-N	182.267	0.751	0	40	ACAB	
OCC[C@H]1CCOC2(COC2)C1	953119860	VNNYXAQWIDMNBN-QMMMGPOBSA-N	172.224	0.564	0	40	ACAB	
Cc1cc(C)[n+]([O-])c(C)n1	331033	XPGUJKBPBPLKEG-UHFFFAOYSA-N	138.170	0.640	0	40	ACAB	
O=C1NC(=O)/C(=C\c2ccccc2)N1	374479	UDTSPKADQGPZFS-SOFGYWHQSA-N	188.186	0.867	0	40	ACAB	
O=c1nc(NCc2ccco2)cc[nH]1	540936	PPZNKEWLJJEHRV-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	
CC(=O)c1cc(C(N)=O)n(C)c1	1391022	PKDUHHJRPDPQEI-UHFFFAOYSA-N	166.180	0.327	0	40	ACAB	in-vitro
N[C@@H](C/C=C/Br)C(=O)O	1584098	XVYWAQBLYWQUNU-REJIZHKJSA-N	194.028	0.697	0	40	ACAB	
CC1=NN[C@@](O)(C(F)(F)F)C1	4100299	GMEGKYOTGGQNMZ-BYPYZUCNSA-N	168.118	0.607	0	40	ACAB	
O=C1Nc2ccccc2O[C@@H]1O	5385354	VMQBFYRBJKDACN-QMMMGPOBSA-N	165.148	0.336	0	40	ACAB	endogenous,in-man
COC(=O)[C@@H](O)c1cccc(OC)c1	6424634	WTOMYBNSWGVPAH-VIFPVBQESA-N	196.202	0.902	0	40	ACAB	
NCC(=O)Nc1ccc2cn[nH]c2c1	11957158	MHXYJDNTMVJGAR-UHFFFAOYSA-N	190.206	0.460	0	40	ACAB	in-vitro
COCCO[C@H]1CCC[C@H]1N	19385838	ODGMAPIOOADAMM-SFYZADRCSA-N	159.229	0.529	0	40	ACAB	
CCCc1nonc1N	20370976	JYMNMNWIWJSHDM-UHFFFAOYSA-N	127.147	0.604	0	40	ACAB	in-vitro
O=C(O)/C=C/c1ncc[nH]1	22011211	BLNMENZGNYPNEL-OWOJBTEDSA-N	138.126	0.508	0	40	ACAB	
Cc1nc(O)c2nccnc2n1	26466228	POBQDCSDWWGADK-UHFFFAOYSA-N	162.152	0.434	0	40	ACAB	
O=C(O)C(=O)[C@@H](O)c1ccc(O)cc1	26894001	BDOXXTZHQOCVOC-ZETCQYMHSA-N	196.158	0.079	0	40	ACAB	
O=C(O)c1ccc2c(=O)[nH]ncc2c1	34164143	FBBOTOGKAFEBQT-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
C[C@@H](O)CCN1CCOCC1	34318742	RHBZAIRQNOBTNS-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	in-vitro
CNC(=O)c1cccnc1OC	36396629	GJOHAPCCAYRMLN-UHFFFAOYSA-N	166.180	0.450	0	40	ACAB	
CNc1ccccc1C(=O)NCCO	39247364	NXIWWQXSYWHTGE-UHFFFAOYSA-N	194.234	0.450	0	40	ACAB	
OCc1cc2ccccn2n1	39262154	RBJIKLOMRJZRTN-UHFFFAOYSA-N	148.165	0.827	0	40	ACAB	in-vitro
Cc1csc(C(N)=O)c1N	39953735	ZFGFLOCZPBIGGJ-UHFFFAOYSA-N	156.210	0.738	0	40	ACAB	
COc1cncc(C(N)=O)c1	45795783	VAVBQKDSJNIPNI-UHFFFAOYSA-N	152.153	0.189	0	40	ACAB	
CC(C)[C@@H]1CNCCN1C	62566256	ZLIRFYITEGBFOY-QMMMGPOBSA-N	142.246	0.546	0	40	ACAB	in-vitro
Cc1cc2[nH]nc(N)c2c(=O)[nH]1	68754985	LAGCJVRAJGEPRK-UHFFFAOYSA-N	164.168	0.142	0	40	ACAB	
CCNC1CC(C(=O)O)C1	74942215	GDBQEOUWTFARGL-UHFFFAOYSA-N	143.186	0.459	0	40	ACAB	
Nc1cncnc1C1CC1	75462177	PKBQYSVVBPEHBE-UHFFFAOYSA-N	135.170	0.936	0	40	ACAB	
CC(C)[C@@H]1OC(=O)N[C@H]1C(=O)O	75563265	SFEWQLMXSWYMJK-UHNVWZDZSA-N	173.168	0.204	0	40	ACAB	
Cc1n[nH]c2c1CC[C@@H](C(=O)O)C2	82396686	KSSBKFVAXPDBQB-ZCFIWIBFSA-N	180.207	0.908	0	40	ACAB	
C[C@@H]1C[C@@H](C)[C@@H](C(=O)O)CN1	82846079	ZKTHEMWRLUCOGJ-QYNIQEEDSA-N	157.213	0.705	0	40	ACAB	
O=C(O)c1cccc2nc(O)cn12	84251210	HQGFNQRYEPGUBI-UHFFFAOYSA-N	178.147	0.738	0	40	ACAB	
O=C1CCC[C@@H]([C@@H]2CCCCN2)N1	85385323	GWZUFBUPTHVQJY-IUCAKERBSA-N	182.267	0.797	0	40	ACAB	
CCNC(=O)c1cc2n(n1)CCCO2	85555200	KHFJGTAPEOLPLI-UHFFFAOYSA-N	195.222	0.415	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@H](N)CO1	95743259	DPHUSCGJQGFYGW-NKWVEPMBSA-N	173.212	0.056	0	40	ACAB	
CCS(=O)(=O)C1(C(=O)O)CC1	96510053	SNJDPFYHFZQBEM-UHFFFAOYSA-N	178.209	0.038	0	40	ACAB	
CC(C)[C@H]1C[C@@H](O)CCN1	98180720	BOGONQZBEUCYFM-JGVFFNPUSA-N	143.230	0.755	0	40	ACAB	in-vitro
C[C@@]12C[C@@H]3C[C@@H]1[C@H](C(=O)O2)[C@@H]3C(=O)O	104104178	QVHHCDSVUXLADY-JZISLWQYSA-N	196.202	0.659	0	40	ACAB	
CC(C)[C@@H](N)CF	107263087	ZRJYSDSGKGRTJF-YFKPBYRVSA-N	105.156	0.939	0	40	ACAB	
O=C1C[C@@H](O)C(=O)N1c1ccccc1	136254475	QNDRHEMEDHNOMU-MRVPVSSYSA-N	191.186	0.311	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@H]2CCC[C@H]21	216594973	KARONYXSIZOSBJ-RNJXMRFFSA-N	169.224	0.849	0	40	ACAB	
COC(=O)CC[C@@H]1CCNC(=O)CC1	217778679	KLCXJHGBZZTCNZ-MRVPVSSYSA-N	199.250	0.856	0	40	ACAB	
O[C@@H]1CCN(c2ccnnc2)C1	225734901	DVMYRQWBMSHRLM-MRVPVSSYSA-N	165.196	0.048	0	40	ACAB	
O=C1CN(Cc2ccsc2)CCN1	239808044	KFBGQUXSGZARQO-UHFFFAOYSA-N	196.275	0.680	0	40	ACAB	
OCCNCc1ccnn1C(F)F	256054622	XBGSZARZKGWREK-UHFFFAOYSA-N	191.181	0.360	0	40	ACAB	
NC(=O)[C@@H]1C[C@@H]1C1CCNCC1	307665129	AMKIVPMPOIOXOM-HTQZYQBOSA-N	168.240	0.107	0	40	ACAB	
C1CNCC[C@@]2(C1)CCN2	953069972	JHPXWGULYHYZOY-QMMMGPOBSA-N	140.230	0.492	0	40	ACAB	
N[C@@H]1COC12CCC2	953073683	GFSRCOGSVBKORF-RXMQYKEDSA-N	113.160	0.267	0	40	ACAB	
CC1(C2=N[C@@H](C(=O)O)NO2)CC1	1083802340	QIFGFLCUZZLNTO-SCSAIBSYSA-N	170.168	0.131	0	40	ACAB	
O=C(OC[C@@H](O)CO)c1ccccc1	518265	SFCPXHKCMRZQAC-VIFPVBQESA-N	196.202	0.197	0	40	ACAB	biogenic
Cc1cc(C(=O)O)c(CC(=O)O)o1	1688623	QHESEZFRBFQPPU-UHFFFAOYSA-N	184.147	0.913	0	40	ACAB	
CNc1ccccc1P(=O)(O)O	2759055	VKEPPHQSJIBULH-UHFFFAOYSA-N	187.135	0.531	0	40	ACAB	
COCCCNC(=O)CC(C)=O	3163266	ZYEZXNRGMWSQOH-UHFFFAOYSA-N	173.212	0.118	0	40	ACAB	
NC(=O)COC(=O)c1ccc(O)cc1	3313973	JJXWJUBBEPVPEI-UHFFFAOYSA-N	195.174	0.034	0	40	ACAB	
Nc1nc(C=O)cs1	4198792	HFRQSYYNLPNUKI-UHFFFAOYSA-N	128.156	0.538	0	40	ACAB	
O=C(O)c1nn[nH]c1Cl	5542793	RONLJTWPNUWVKD-UHFFFAOYSA-N	147.521	0.156	0	40	ACAB	
Nc1ccccc1-c1nc(=O)o[nH]1	5581782	OOYKFDMYANYAMD-UHFFFAOYSA-N	177.163	0.612	0	40	ACAB	
COC(=O)COc1ccccc1CO	8727955	WSTLKQFRTHOVFC-UHFFFAOYSA-N	196.202	0.731	0	40	ACAB	
ON[C@H]1CCCC[C@H]1NO	13510129	CALCNVTWOXTNMF-OLQVQODUSA-N	146.190	0.255	0	40	ACAB	
CC[C@@H](C)[C@H](O)C(=O)OC	14491049	OQXGUAUSWWFHOM-RITPCOANSA-N	146.186	0.566	0	40	ACAB	
CCN[C@@H](C(=O)O)C(C)C	14827251	QHRMEJWWMGUKAM-ZCFIWIBFSA-N	145.202	0.705	0	40	ACAB	in-vitro
C[C@H]1CCC[C@H](C(N)=O)N1	19483547	HFYKELFWTYUAGF-NTSWFWBYSA-N	142.202	0.002	0	40	ACAB	
C[C@@H]1C[C@@H]1C(=O)NCCC(=O)O	22144870	GWXSMQMPYSITRF-RITPCOANSA-N	171.196	0.233	0	40	ACAB	in-vitro
CN(C)Cc1ncc(C(=O)O)cn1	26461341	QGSZMPSVQPLRKP-UHFFFAOYSA-N	181.195	0.236	0	40	ACAB	
Cc1cc(C)n(CCC(=O)N(C)C)n1	32753165	YGWLEKAOXDSXPT-UHFFFAOYSA-N	195.266	0.978	0	40	ACAB	
NCCNc1ccc(O)cc1	34579368	BFTCOOLIWWXDEJ-UHFFFAOYSA-N	152.197	0.763	0	40	ACAB	
CCNC(=O)N1CCC[C@H](CO)C1	36203293	SHCSIQIRXGRAJP-QMMMGPOBSA-N	186.255	0.420	0	40	ACAB	
O[C@H]1COC[C@H]1Nc1ccccc1	37872912	CRQDZCFZZQNQJD-ZJUUUORDSA-N	179.219	0.858	0	40	ACAB	
NNc1cc2c(nn1)CCCC2	39249968	JFEJZSWBZJSUDE-UHFFFAOYSA-N	164.212	0.641	0	40	ACAB	
NC(=O)c1c[nH]c2ncccc12	39258696	CQZYCDBHEULOFD-UHFFFAOYSA-N	161.164	0.662	0	40	ACAB	
OC1CCN(C[C@@H]2CCCN2)CC1	42783465	OOLFLQHKVSXNFW-VIFPVBQESA-N	184.283	0.195	0	40	ACAB	
CCOc1cccc(CN)n1	51523762	AJTLJJIEMQBEQX-UHFFFAOYSA-N	152.197	0.939	0	40	ACAB	
O=C(O)c1ccc(N2CCC2)nc1	70453842	HKJCIRDBBRQUFG-UHFFFAOYSA-N	178.191	0.990	0	40	ACAB	in-vitro
FC(F)(F)O[C@H]1CCNC1	71792898	LMXDVHWGZYGKNK-BYPYZUCNSA-N	155.119	0.885	0	40	ACAB	in-vitro
CSc1nccc(CN)n1	72206914	JLXFMUSLZWZXGK-UHFFFAOYSA-N	155.226	0.657	0	40	ACAB	
CC(C)(C)C[C@@H](N)[C@]1(O)CCOC1	74278669	KKAHOMUELLTKBH-SCZZXKLOSA-N	187.283	0.901	0	40	ACAB	
CCOC(=O)c1c(N)nn2cc[nH]c12	75110680	HQTRZYRYCKUYNS-UHFFFAOYSA-N	194.194	0.421	0	40	ACAB	in-vitro
C[C@H]1CCN(C)[C@H](CN)C1	75769068	SQAOMMIAXLVXMC-YUMQZZPRSA-N	142.246	0.675	0	40	ACAB	in-vitro
Cn1c(CO)nnc1-c1ccccc1	75844693	VRKWWEQIJSSGKX-UHFFFAOYSA-N	189.218	0.974	0	40	ACAB	in-vitro
NCC1CC=CC1	78724387	MKLFRAVVYRKTRH-UHFFFAOYSA-N	97.161	0.911	0	40	ACAB	
CN1CCC(N(CCN)C2CC2)CC1	79406363	PLWXNZNUXYTLFN-UHFFFAOYSA-N	197.326	0.504	0	40	ACAB	
CN(C)C[C@H]1CCCCN1CCO	79418449	HZNJODZTKJFTKM-SNVBAGLBSA-N	186.299	0.395	0	40	ACAB	
CC(=O)N1CC[C@H](N)[C@@H](C)C1	82164678	UPEWNNQEXBGTAZ-XPUUQOCRSA-N	156.229	0.202	0	40	ACAB	in-vitro
Nc1ccc(=O)[nH]c1C(F)(F)F	82870076	ZUGQVCVZCFYOEM-UHFFFAOYSA-N	178.113	0.976	0	40	ACAB	
CC[C@@H]1CNC[C@H]1N(C)C	83232703	ACGSCFHVYKRTEB-HTQZYQBOSA-N	142.246	0.546	0	40	ACAB	
Cc1nn(-c2nnc[nH]2)c(C)c1N	95477795	UYERHWGZPKDHPH-UHFFFAOYSA-N	178.199	0.189	0	40	ACAB	
CCS(=O)(=O)CC1(CO)CC1	96532038	OTAPBIMUNGJCGB-UHFFFAOYSA-N	178.253	0.194	0	40	ACAB	
CSC1=NC(=O)CC=N1	100190794	NGNHEBHDAMZDFA-UHFFFAOYSA-N	142.183	0.707	0	40	ACAB	
C[C@]12O[C@]3(O)[C@H]4[C@H]5C[C@@H]([C@@H]41)[C@@H]1[C@H]5[C@@H]3[C@@H]12	102968393	PENAUTLHAQSFJP-PERYAQJZSA-N	190.242	0.852	0	40	ACAB	
COCCN1C[C@@H]2CCC[C@@H](C1)C2N	103584181	KCWPLGLFXVOAIY-UWVGGRQHSA-N	198.310	0.692	0	40	ACAB	
CCOC(=O)[C@]1(C(N)=O)CC1(C)C	238284255	SOUKCLBGZSUXLA-SECBINFHSA-N	185.223	0.451	0	40	ACAB	
NC1[C@H]2CC[C@H]1CC(O)C2	258509068	LDJVPBIODHJTQU-LHZZQDSXSA-N	141.214	0.495	0	40	ACAB	
COC[C@H]1CC(F)(F)CN1	409423356	QGFGMIORECLFII-RXMQYKEDSA-N	151.156	0.630	0	40	ACAB	
CC1(C)CNCCC12OCCO2	1083805043	RBQAXZASJGSVFY-UHFFFAOYSA-N	171.240	0.749	0	40	ACAB	
Cc1nc2nc(N)nc(N)c2nc1C	394310	NBGMCAGDMQPEBF-UHFFFAOYSA-N	190.210	0.201	0	40	ACAB	biogenic,in-vitro
C[C@]1(O)CCC[C@H]1O	1758766	CVZBNRSGTBIHPO-RITPCOANSA-N	116.160	0.282	0	40	ACAB	
N=C(N)CCCCCC(=N)N	2547222	BDXJXNZKZVXYJA-UHFFFAOYSA-N	156.233	0.809	0	40	ACAB	
CC(C)CNC(=O)CCCN	11755291	QQUFHLRRIQDXBN-UHFFFAOYSA-N	158.245	0.498	0	40	ACAB	
CCc1c(CN)cnn1CC	12399003	PABNVCDBGORCJK-UHFFFAOYSA-N	153.229	0.924	0	40	ACAB	
CN1C=C/C(=C\[N+](=O)[O-])N(C)C1=O	16153083	GPSMMSVKLWJPLW-AATRIKPKSA-N	183.167	0.615	0	40	ACAB	
CC(C)N1CC(C(=O)O)C1	19091094	GVMUGUGCWQHJGM-UHFFFAOYSA-N	143.186	0.411	0	40	ACAB	
CC[C@@H](C)[C@@H](N)C(=O)NC	19439064	PCWZFJQSFIEREL-PHDIDXHHSA-N	144.218	0.106	0	40	ACAB	
O=C(c1ccc[nH]1)N1CCCNCC1	20213939	HETUQNASEOSQAY-UHFFFAOYSA-N	193.250	0.450	0	40	ACAB	in-vitro
CCCC(=O)N1CCCN(C)CC1	20495700	RIKRLAKUJSMOCA-UHFFFAOYSA-N	184.283	0.951	0	40	ACAB	
C[C@@H]1CNCC(C)(C)N1	26899102	MQPNPEQMWQTSAR-ZCFIWIBFSA-N	128.219	0.346	0	40	ACAB	
Cc1nc2cnccc2c(=O)[nH]1	34099990	ZZGGQKRBGZEHKC-UHFFFAOYSA-N	161.164	0.627	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)c1cccc(O)c1	37459791	DWPGVIHUPCKHJI-QMMMGPOBSA-N	181.191	0.565	0	40	ACAB	biogenic,in-vitro
Nc1nc(-c2cccnc2)no1	41167739	NMRWJJLIICHVDJ-UHFFFAOYSA-N	162.152	0.714	0	40	ACAB	in-vitro
CCN(CC)C(=O)COC	44563953	KMWNUXUPCAAAES-UHFFFAOYSA-N	145.202	0.501	0	40	ACAB	
NC(=O)c1cc[nH]c1	45817414	AKWIAIDKXNKXDI-UHFFFAOYSA-N	110.116	0.114	0	40	ACAB	
N[C@H]1CCN(Cc2cnccn2)C1	50243368	XWLBIRJIQNGRKN-QMMMGPOBSA-N	178.239	0.010	0	40	ACAB	
CCCN(CC)C(=O)CC(=O)O	50916348	KDYBJSVUPLQQRQ-UHFFFAOYSA-N	173.212	0.720	0	40	ACAB	
CNC(=O)c1noc2c1CCCC2	57476741	ZGQDBDGQKISYEM-UHFFFAOYSA-N	180.207	0.913	0	40	ACAB	
CS(=O)(=O)c1ccccc1CCN	57937763	KZCCTNYYIOIHOP-UHFFFAOYSA-N	199.275	0.591	0	40	ACAB	
O[C@@H]1CCN(CC2CCOCC2)C1	61708081	UNSKGUCDNMNSIQ-SNVBAGLBSA-N	185.267	0.480	0	40	ACAB	
Cc1oncc1CN1CCNCC1	72226829	FGRPWWPRAUWUSG-UHFFFAOYSA-N	181.239	0.388	0	40	ACAB	
CC(C)(N)COCCCC(=O)O	74526475	JFHJUZMKEGICMK-UHFFFAOYSA-N	175.228	0.605	0	40	ACAB	
O=C1NCCc2occc21	84304010	RHVJIIQZEGOGPR-UHFFFAOYSA-N	137.138	0.566	0	40	ACAB	
CCCCS(=O)(=O)NC[C@@H]1CO1	95097009	KRUPDYOPUIYEED-SSDOTTSWSA-N	193.268	0.105	0	40	ACAB	
CC(C)CC(=O)N1C[C@@H](C)[C@@H](O)C1	95454216	HHLBJBWYXOSUMT-BDAKNGLRSA-N	185.267	0.872	0	40	ACAB	
C1CO[C@H](COC2CC3(CNC3)C2)C1	96509147	ITVAPUWIDDQJCY-VIFPVBQESA-N	197.278	0.934	0	40	ACAB	
OC1(CC2CC2)CNC1	149862005	BLWBMCVVWDACGL-UHFFFAOYSA-N	127.187	0.121	0	40	ACAB	
CCn1nc(C)c(CN)c1F	238856355	VTGYZPQLULXBTP-UHFFFAOYSA-N	157.192	0.809	0	40	ACAB	
C[C@@]1(O)COCC[C@]12CCCO2	242688568	VSWYXMDMEPRAKO-RKDXNWHRSA-N	172.224	0.707	0	40	ACAB	
CCOc1nc(C)[nH]c1C=O	242688641	VVTKLTRXMMTAOB-UHFFFAOYSA-N	154.169	0.929	0	40	ACAB	
O=c1cc(O)cnn1CC1CC1	256054991	YRHYOOOIEHUXOI-UHFFFAOYSA-N	166.180	0.359	0	40	ACAB	
OC[C@@H]1CCOCC1(F)F	257911695	AOCBISLRVFNBAA-YFKPBYRVSA-N	152.140	0.651	0	40	ACAB	
Cc1cc(-c2cc(N)n(C)n2)nn1C	300929114	QTIUREMXWNNECY-UHFFFAOYSA-N	191.238	0.711	0	40	ACAB	
Cc1cc(CN(C)[C@@H]2CC[C@H]2O)no1	585298423	VLORLUUPMFCULS-NXEZZACHSA-N	196.250	0.938	0	40	ACAB	
Cc1nccnc1O[C@@H]1CCOC1	585651461	NNIUAQWBGRTPLK-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
COC(=O)c1cc(N)nn1C(F)F	685936687	QFHVJOFFGUEXGD-UHFFFAOYSA-N	191.137	0.647	0	40	ACAB	
O=C(O)[C@H]1CC(F)(F)CCO1	953109545	RIGSNZNOSCIMPD-SCSAIBSYSA-N	166.123	0.885	0	40	ACAB	
OC[C@H](O)c1ccccn1	394012	ORRCHBGKENHRKA-ZETCQYMHSA-N	139.154	0.107	0	40	ACAB	
O=CNc1ccc(C(=O)O)c(O)c1	1749372	KTRYBTQPPRGLQI-UHFFFAOYSA-N	181.147	0.659	0	40	ACAB	
COC(=O)C[C@H](CN(C)C)OC	2042473	MHOIPGZDIYDOGZ-SSDOTTSWSA-N	175.228	0.126	0	40	ACAB	
CN1CC[C@@H]2CCCCN2CC1=O	4962033	NMHUKABQLSIYLC-VIFPVBQESA-N	182.267	0.703	0	40	ACAB	
CC1(C)COC(C)(C(=O)O)OC1	5064368	MNCPIECMLKYVHX-UHFFFAOYSA-N	174.196	0.860	0	40	ACAB	
O[C@H]1CCCC[C@H]2C[C@H]2[C@@H]1O	5189021	ULNNZEANMWYKES-KZVJFYERSA-N	156.225	0.918	0	40	ACAB	
S=C1CSC(=S)N1	6855074	VIYJCVXSZKYVBL-UHFFFAOYSA-N	149.265	0.935	0	40	ACAB	
N[C@@H]1C[C@H]1c1c[nH]cn1	13518991	OWWNABDDYQLERE-RFZPGFLSSA-N	123.159	0.224	0	40	ACAB	in-vivo
COC(=O)C(=O)c1ccc(O)cc1	14504210	ACOFACMTVIGUGM-UHFFFAOYSA-N	180.159	0.748	0	40	ACAB	
O=c1cn[nH]c(NC2CCCC2)n1	17045191	CONBNMGRQGUAHB-UHFFFAOYSA-N	180.211	0.519	0	40	ACAB	
OC[C@@H]1C2C[C@@H]3C1[C@@H]3C2	17424174	FXWAAWHDZRKKNY-ANJJMFEHSA-N	124.183	0.881	0	40	ACAB	
Cc1nccc(C2CNC2)n1	19686458	SLLLHPBQPCCTKQ-UHFFFAOYSA-N	149.197	0.472	0	40	ACAB	in-vitro
NOC[C@@H](O)COc1ccccc1	19785971	DMQXBPCSBLNYMR-QMMMGPOBSA-N	183.207	0.317	0	40	ACAB	
NC[C@H]1COC2(CCCC2)O1	20264030	ZOLMPZZVRYBREN-ZETCQYMHSA-N	157.213	0.631	0	40	ACAB	in-vitro
COC(=O)N1CCC[C@@H]1OC	34333869	WEBHRJGTHCNGQS-LURJTMIESA-N	159.185	0.821	0	40	ACAB	in-vitro
COC[C@H](C)NCc1c[nH]nc1C	36901434	HCANRIVYHPMZBD-ZETCQYMHSA-N	183.255	0.843	0	40	ACAB	
O=[N+]([O-])/C=C1/NCCS1	38196188	IDEZECZCLMOIJN-ARJAWSKDSA-N	146.171	0.398	0	40	ACAB	
CCOC(=O)c1cc(C)c[nH]c1=O	39368608	SHMGIWFOGZOREN-UHFFFAOYSA-N	181.191	0.860	0	40	ACAB	
CO[C@@H]1CCCC[C@H]1S(N)(=O)=O	50349665	DZYIOXFFROWCJI-RNFRBKRXSA-N	193.268	0.233	0	40	ACAB	
C[C@@H]1CNCCN1C(=O)C(C)(C)C	54369985	WETPYLKABKTQDR-MRVPVSSYSA-N	184.283	0.853	0	40	ACAB	
C[C@H](O)C[C@H](C)CN	68577333	BSJILSAQCDSDCN-WDSKDSINSA-N	117.192	0.352	0	40	ACAB	in-vitro
Cn1ncc(Cl)c1CO	72209620	ZXJIJQWZGOYQIA-UHFFFAOYSA-N	146.577	0.566	0	40	ACAB	in-vitro
CC(C)(C)C[C@@H](O)[C@@H](N)C(=O)O	74308675	INBFEQSUZBYTLW-PHDIDXHHSA-N	175.228	0.195	0	40	ACAB	in-vitro
CC(C)[C@@]1(C(=O)O)CNC(=O)C1	77264254	WIFHVMCJQJLZNM-QMMMGPOBSA-N	171.196	0.233	0	40	ACAB	in-vitro
C[C@@H](O)[C@@H]1CCCOC1	82678306	AOPALUZHZDSZTL-RNFRBKRXSA-N	130.187	0.794	0	40	ACAB	
c1cnc([C@@H]2CNCCCO2)cn1	82871460	XOXYCCANJJKJKP-VIFPVBQESA-N	179.223	0.528	0	40	ACAB	
CCCN1C(=O)CNC12CCOCC2	84755274	VZXMJXMKVXFTRM-UHFFFAOYSA-N	198.266	0.335	0	40	ACAB	
CC(C)(CO)N1C[C@@H]2CC[C@@H]1CN2	100190937	VOAYZFCNFPAWIP-DTWKUNHWSA-N	184.283	0.194	0	40	ACAB	
NCCN1C[C@@H]2C=C[C@@H]1C2	100302404	LMMHCYXULJUMBC-HTQZYQBOSA-N	138.214	0.205	0	40	ACAB	
O=C1[C@H]2C[C@@H]2C2(OCCO2)[C@@H]2C[C@@H]12	101048368	BXEPXNJZQDKLGV-KVFPUHGPSA-N	180.203	0.584	0	40	ACAB	
OC[C@@H]1C2C[C@@H]3C1[C@H]3C2	104086626	FXWAAWHDZRKKNY-UQCJCLJPSA-N	124.183	0.881	0	40	ACAB	
NCC[C@H]1C[C@H]2CC[C@H]1O2	105728059	NBBCARZMEFEVIR-XLPZGREQSA-N	141.214	0.903	0	40	ACAB	
O=C1C[C@@H]2C[C@H]2C1	106561856	WQQZKEFUOHKGII-WHFBIAKZSA-N	96.129	0.985	0	40	ACAB	
NCc1ccc2cncn2c1	107157250	XDOULCALQAMPSC-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	in-vitro
COCCN1CCN[C@@H]2CCCC[C@H]21	218829266	ZDFKEJGHNISBGQ-GHMZBOCLSA-N	198.310	0.849	0	40	ACAB	
COCCN[C@H]1CCC[C@@H]1N	218870778	NRZSYEZHEQNCBW-YUMQZZPRSA-N	158.245	0.102	0	40	ACAB	
CO[C@H]1CC[C@@H]1CO	219578062	JHHDZOQQIUJIBP-RITPCOANSA-N	116.160	0.404	0	40	ACAB	
CCC1(CC)[C@@H](N)C(=O)N1C	256052670	OGDBCJUAZCZONV-LURJTMIESA-N	156.229	0.345	0	40	ACAB	
O=C(NC1CC1)[C@@H]1CC2(CC2)CN1	256054436	WGLOTLROYXMUMR-QMMMGPOBSA-N	180.251	0.407	0	40	ACAB	
Cc1nccc(O[C@H]2CCNC2=O)n1	585652950	ZPMADBZONRZAAW-ZETCQYMHSA-N	193.206	0.052	0	40	ACAB	
O=C1NCC[C@@]12CC[C@@H](CO)C2	953119737	MXLOOUYJRLQLPX-VXNVDRBHSA-N	169.224	0.285	0	40	ACAB	
Cc1cnnc2c1-c1nonc1CC2	86487	HZAFBLUOMVLSBI-UHFFFAOYSA-N	188.190	0.934	0	40	ACAB	
CC(=O)NCc1cccnc1	160564	KQZCRXVJXGYIFM-UHFFFAOYSA-N	150.181	0.718	0	40	ACAB	
COc1ccc(C[C@@H](N)C(N)=O)cc1	1594214	SMVSJSSXYMNJBS-SECBINFHSA-N	194.234	0.050	0	40	ACAB	
NC(=O)c1nc(-c2cccs2)no1	2732773	HYIQXZNUWHKTLU-UHFFFAOYSA-N	195.203	0.897	0	40	ACAB	
O[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]12	4786748	XZDKBXDSOIMBNM-IHICSVBISA-N	168.236	0.774	0	40	ACAB	
Cc1cc(O)on1	5296681	CPWLODRXTMANAL-UHFFFAOYSA-N	99.089	0.689	0	40	ACAB	
CCCCNC(=O)N1CCNC1=O	5707632	BBIAILPCDDCJHX-UHFFFAOYSA-N	185.227	0.521	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@H]1N	12648695	BAKFOMLJJXOWFU-LURJTMIESA-N	172.228	0.912	0	40	ACAB	
NC(=O)C1Cc2ccccc2C1	13510208	LDUHQKWPUVJJPU-UHFFFAOYSA-N	161.204	0.887	0	40	ACAB	
O=S(=O)(O)c1cccc2cn[nH]c12	14983651	ZOKUJQYNWMSFJF-UHFFFAOYSA-N	198.203	0.810	0	40	ACAB	
COC(/C=C\C(OC)OC)OC	16974883	ZFGVCDSFRAMNMT-WAYWQWQTSA-N	176.212	0.780	0	40	ACAB	
NCCNC(=O)Cc1cccc(F)c1	19389702	AWRMEYMCRXFURR-UHFFFAOYSA-N	196.225	0.443	0	40	ACAB	in-vitro
COCCNC(=O)[C@H](N)CC(C)C	19519447	CWXFLZLSSFQJFN-MRVPVSSYSA-N	188.271	0.122	0	40	ACAB	
O=C1CN=C(c2ccccc2)NN1	20159836	CEZGNBGROCJEAQ-UHFFFAOYSA-N	175.191	0.068	0	40	ACAB	
O=C(O)c1sccc1-n1cnnn1	20283864	QMLXLTOFAKJSEQ-UHFFFAOYSA-N	196.191	0.422	0	40	ACAB	
Cc1nn(C)c(N(C)C)c1CN	20469752	ULIAIYIPYIRFOD-UHFFFAOYSA-N	168.244	0.253	0	40	ACAB	
C1CC([C@@H]2CCO2)CCN1	23890967	SSSKIKZHGZLZMN-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	
O=c1cc(-c2ccccn2)nc[nH]1	26420684	RLWZHQRRTCKCEF-UHFFFAOYSA-N	173.175	0.832	0	40	ACAB	
Cn1nc2ccc(Cl)nn2c1=O	29753767	JUZYQQYVGWIFRD-UHFFFAOYSA-N	184.586	0.081	0	40	ACAB	
CC(C)NC(=O)c1cn(C)nc1N	34925393	OZHSFEOCXWOXRK-UHFFFAOYSA-N	182.227	0.141	0	40	ACAB	
CCC(=O)NC1CCC(O)CC1	35101149	MFKHJYCZOOJVRW-UHFFFAOYSA-N	171.240	0.816	0	40	ACAB	
Nc1cnccc1N1CCC[C@H](O)C1	35612344	SFEFTKKYPGTSJX-QMMMGPOBSA-N	193.250	0.625	0	40	ACAB	
CCOC(=O)c1cnn2c1NCCC2	36379710	LHAJDIVJNINOJX-UHFFFAOYSA-N	195.222	0.875	0	40	ACAB	in-vitro
CC[C@H]1CNC[C@@H](C)O1	36673147	JEIHFHDCQHZFAO-RQJHMYQMSA-N	129.203	0.773	0	40	ACAB	in-vitro
C[C@@](C(=O)O)(C1CC1)N1CCOCC1	37358891	ROSDTZUMKRXTSP-JTQLQIEISA-N	199.250	0.572	0	40	ACAB	
Fc1ccncn1	37594120	ZBCSZYVDLLOFMU-UHFFFAOYSA-N	98.080	0.616	0	40	ACAB	
C[C@@H](O)c1n[nH]c(=S)n1C	39070827	OZZWFMNKVYGCCB-GSVOUGTGSA-N	159.214	0.531	0	40	ACAB	
CNCC12CCCN1CCC2	39074222	LQDBPNPSCUCTRH-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	
COC(=O)[C@H]1c2ccccc2C[C@H]1N	39083685	MMHFVBZUVMSBLR-ZJUUUORDSA-N	191.230	0.827	0	40	ACAB	
CN(C)c1nnc(N)s1	39242404	HSIDPCSFALZPHF-UHFFFAOYSA-N	144.203	0.186	0	40	ACAB	
CCN1CCC[C@H]1CNC(=O)C1CC1	40025512	MUJKYIZJLVMOBA-JTQLQIEISA-N	196.294	0.997	0	40	ACAB	
CC[C@H](C)[C@H](N)CC(=O)OC	51690064	KSOJIFJZDIQTQN-NKWVEPMBSA-N	159.229	0.923	0	40	ACAB	
Cc1nc(C[C@H]2CCCNC2)no1	57218624	UIVPKOOMHSYUNJ-MRVPVSSYSA-N	181.239	0.920	0	40	ACAB	in-vitro
O=C1CC(c2ccncc2)CC(=O)N1	58521195	XYXAEJLMEHWHJM-UHFFFAOYSA-N	190.202	0.602	0	40	ACAB	
CC(C)(C)C[C@H](N)CN	61839768	NWMYXAPASNVRQE-LURJTMIESA-N	130.235	0.709	0	40	ACAB	in-vitro
NC[C@H]1CNc2ccccc2[C@H]1O	68590327	QJXPXNZHNRFPCE-XVKPBYJWSA-N	178.235	0.720	0	40	ACAB	
F[C@H]1OCCOC1(F)F	68591158	RYNFEJDFWOWJHY-VKHMYHEASA-N	142.076	0.922	0	40	ACAB	
CC(C)C[C@@H](CN)CCO	71790862	KOHNSJBPXZDCHN-QMMMGPOBSA-N	145.246	0.990	0	40	ACAB	in-vitro
C[C@]1(N)CCSC1	76570885	AHUUWCZYEAESGY-YFKPBYRVSA-N	117.217	0.841	0	40	ACAB	
Cn1c(=O)[nH]c2ccc(C(=O)O)cc21	82164485	QNGRDARNLFTZBH-UHFFFAOYSA-N	192.174	0.565	0	40	ACAB	in-vitro
COCCN1CCC[C@H]([C@H](C)N)C1	82645420	FONBDIUFZYWWLH-UWVGGRQHSA-N	186.299	0.692	0	40	ACAB	in-vitro
c1cnnc([C@@H]2CCCN2)c1	82840247	WIWDHRPDWNOQOJ-ZETCQYMHSA-N	149.197	0.901	0	40	ACAB	
CC1(C)CNC[C@]2(CCCOC2)O1	83472931	NCWMLZSTQKSBMD-JTQLQIEISA-N	185.267	0.934	0	40	ACAB	in-vitro
C1CNC[C@]2(C1)COCCO2	84309221	XCYYZVCCPNKKDY-MRVPVSSYSA-N	157.213	0.155	0	40	ACAB	
COC(=O)[C@H]1NCC(F)(F)C1(C)C	95743209	GRKLJERCYDYYIA-RXMQYKEDSA-N	193.193	0.793	0	40	ACAB	
CCSC(=O)[C@@H]1CCC(=O)N1	96031865	QASNJGKXGZXCTA-YFKPBYRVSA-N	173.237	0.545	0	40	ACAB	in-vitro
O=C(O)S	100020177	HDFRDWFLWVCOGP-UHFFFAOYSA-N	78.092	0.594	0	40	ACAB	in-vitro
Cn1nc([C@@H]2CCCNC2)cc1O	100380016	DCIYDDYBEHSTMM-SSDOTTSWSA-N	181.239	0.593	0	40	ACAB	
Cn1nc([C@H]2CCCNC2)cc1O	100380018	DCIYDDYBEHSTMM-ZETCQYMHSA-N	181.239	0.593	0	40	ACAB	
O=C1N=CN=C2CCOC[C@H]12	575435722	VEVLZEQQYHKAAC-YFKPBYRVSA-N	152.153	0.032	0	40	ACAB	
O=C(O)[C@H]1CC[C@@]2(CCNC2=O)C1	953109198	AUNGAQIALNXPAI-IMTBSYHQSA-N	183.207	0.377	0	40	ACAB	
OC[C@H]1C[C@@H]1c1c[nH]cn1	3020	KMDZFMSQTWOMRO-RITPCOANSA-N	138.170	0.506	0	40	ACAB	in-vitro
CCCN1C(=O)CCC1=O	1681904	BTNMOVUCMBMKNZ-UHFFFAOYSA-N	141.170	0.545	0	40	ACAB	
C[C@@H]1SC[C@@H](C)NC1=O	1758924	NSTLWQIRFPUZJP-UHNVWZDZSA-N	145.227	0.626	0	40	ACAB	
Cc1cc[n+]([O-])c(C)c1C(=O)O	2513932	HSNYTNNBUQMLBV-UHFFFAOYSA-N	167.164	0.635	0	40	ACAB	
COC(=O)C12CCC(CC1)N2	2524295	XMQNWZZEZQESSY-UHFFFAOYSA-N	155.197	0.444	0	40	ACAB	
Cc1cnoc1	2529291	VHWFNFITHSPBSR-UHFFFAOYSA-N	83.090	0.983	0	40	ACAB	
NC(=O)Nc1ccc(O)cc1	3644189	MHVJUTLRTHDAOG-UHFFFAOYSA-N	152.153	0.883	0	40	ACAB	
CSc1nnc(CCN)o1	5362294	FKFYRYHLJJJXQT-UHFFFAOYSA-N	159.214	0.293	0	40	ACAB	
CCCCCNC(=O)CNC	19480354	KPEZHLLQZRHRJR-UHFFFAOYSA-N	158.245	0.512	0	40	ACAB	
CNC(=O)c1cc([C@@H]2CCCN2)n[nH]1	19686741	UNZSVINSQLJLNP-LURJTMIESA-N	194.238	0.194	0	40	ACAB	
N[C@H](CCO)C(F)(F)F	21997893	IUHWBCZMCVRCST-GSVOUGTGSA-N	143.108	0.258	0	40	ACAB	in-vitro
O[C@@H]1CCN[C@@H](C(F)F)C1	33961422	JLZHUSBWIYPJCA-RFZPGFLSSA-N	151.156	0.364	0	40	ACAB	
NC(=O)c1cc(F)ccc1O	34134213	OBFYYFBQCWHDRP-UHFFFAOYSA-N	155.128	0.630	0	40	ACAB	in-vitro
O=c1ccnc(-c2ccncc2)[nH]1	34345825	NLFRUPSAGIMPEK-UHFFFAOYSA-N	173.175	0.832	0	40	ACAB	
CCn1cc(C=O)nn1	34402266	FSEQIWRKHVDORE-UHFFFAOYSA-N	125.131	0.111	0	40	ACAB	
COc1cccc([C@H](N)CN)c1OC	35677126	SWCXHZPQTYARSH-MRVPVSSYSA-N	196.250	0.662	0	40	ACAB	
COc1cccnc1NN	36222744	PCGPJDDXEJWUMZ-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
CN(CCN)C1CCOCC1	36320515	IYBLOPIXTVXFFW-UHFFFAOYSA-N	158.245	0.056	0	40	ACAB	in-vitro
CCCN(C)C[C@@H](C)N	37098251	QGXSBFUWZBLUNP-SSDOTTSWSA-N	130.235	0.675	0	40	ACAB	
COCCC[C@H](C)N	37479261	IHOSGQNITWBNBN-LURJTMIESA-N	117.192	0.760	0	40	ACAB	
CC(=O)NC1CCC(C(=O)O)CC1	37654272	RQFVEAIRYQPUCC-UHFFFAOYSA-N	185.223	0.766	0	40	ACAB	in-vitro
CCCC[C@H]1NCCNC1=O	39120608	ZDFBJWGUWVUNDW-SSDOTTSWSA-N	156.229	0.265	0	40	ACAB	in-vitro
CCC(C)(C(=O)OC)C(=O)OC	39650779	SGXCDRMUNJEILK-UHFFFAOYSA-N	174.196	0.749	0	40	ACAB	in-vitro
COc1ncc(CCO)cc1C	44381079	POEICEOOKBWXPK-UHFFFAOYSA-N	167.208	0.933	0	40	ACAB	
CN(C)C(=O)c1ccc[nH]1	45795758	VZRWJMZZHDOBIO-UHFFFAOYSA-N	138.170	0.717	0	40	ACAB	
CCN(CC)C[C@H](F)C(=O)O	74942014	WSXCHVHNIYVVSW-LURJTMIESA-N	163.192	0.751	0	40	ACAB	in-vitro
COC(=O)c1occc1NC(N)=O	77028389	YEAKSTBMLMFFMD-UHFFFAOYSA-N	184.151	0.557	0	40	ACAB	
Cc1ccc(N)c(=O)n1C	82164531	VFLVYBUNQQTDOV-UHFFFAOYSA-N	138.170	0.276	0	40	ACAB	
C[C@@H]1CNC[C@]1(C(=O)O)C(F)(F)F	83332799	IQNGTZBOOIJWQE-XINAWCOVSA-N	197.156	0.859	0	40	ACAB	
N[C@H]1CCC[C@@H](CO)C1	83428635	DFMNUVOZLQPWTG-RQJHMYQMSA-N	129.203	0.496	0	40	ACAB	in-vitro
O=Cc1cnc2cn[nH]c2c1	89219787	FUEXBUQLOYFBQU-UHFFFAOYSA-N	147.137	0.770	0	40	ACAB	
c1ccc(COCc2nnn[nH]2)cc1	95249537	HBSPQKMEQWENCL-UHFFFAOYSA-N	190.206	0.917	0	40	ACAB	
Cc1ccn2c(C=O)cnc2n1	95756304	JKOQIUYOPMDEND-UHFFFAOYSA-N	161.164	0.850	0	40	ACAB	in-vitro
CCS(=O)(=O)C[C@H](O)C(C)(C)C	96510029	PEEDVFXYVRXJIM-ZETCQYMHSA-N	194.296	0.828	0	40	ACAB	
CNC[C@]12C=C[C@@H](C[C@@H](O)C1)O2	100351505	ZBJWBKMYJBMAQK-VGMNWLOBSA-N	169.224	0.054	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2CCCC[C@@H]1C(=O)O2	100390369	QNGYNLNQBVPUBQ-FXQIFTODSA-N	198.218	0.891	0	40	ACAB	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2CC[C@@H]1C2	102772380	MSCBGXHSESXOII-HXFLIBJXSA-N	170.208	0.709	0	40	ACAB	
O=C1NCC[C@]12CCCCN2	104453917	KWKQMOUOQABFCZ-MRVPVSSYSA-N	154.213	0.019	0	40	ACAB	
O[C@@H]1[C@H]2[C@@H]3C[C@@H]1[C@H]1C[C@@H]3[C@@H](O)[C@@H]21	104952519	SPKXYVYIEGWWOZ-RWFYZBESSA-N	166.220	0.240	0	40	ACAB	
CNC(=O)[C@]12CC[C@H](C1)C(C)(C)[C@@H]2O	108624843	ZAAFBPZHGNHDTO-VHSKPIJISA-N	197.278	0.920	0	40	ACAB	
O[C@@H]1CCC12CC2	196358973	RUZFXXZSPJQNDV-RXMQYKEDSA-N	98.145	0.921	0	40	ACAB	
CC(=O)C1=NN[C@H](C(F)F)C1	217740456	IVICNUWPUKTLAK-YFKPBYRVSA-N	162.139	0.558	0	40	ACAB	
CCOCCO[C@H]1CN[C@@H](C)C1	217860915	OBIYSXGGBHDCAU-DTWKUNHWSA-N	173.256	0.790	0	40	ACAB	
CC(C)(C)N([C]=O)[C@H]1C[C@@H](CN)C1	1775954146	BUXDZYZLGWZRGU-DTORHVGOSA-N	183.275	0.891	0	40	ACAB	
C[C@]1(O)C(=O)Nc2ccccc21	895905	XCHBYBKNFIOSBB-SECBINFHSA-N	163.176	0.846	0	40	ACAB	endogenous,in-man
c1nnsc1N1CCOCC1	1416835	DHTGAACDRVDHKB-UHFFFAOYSA-N	171.225	0.375	0	40	ACAB	
N[C@H](CNc1ccc(O)cc1)C(=O)O	1577744	KTNPVPWRISZNFI-MRVPVSSYSA-N	196.206	0.216	0	40	ACAB	
CCCCN1C(=O)CCC1=O	1670497	HKAIIKVJIRPASO-UHFFFAOYSA-N	155.197	0.936	0	40	ACAB	
O=CO[C@@H]1CCC[C@H]1OC=O	1677854	PKJYGZGNBLPKOM-RNFRBKRXSA-N	158.153	0.254	0	40	ACAB	
c1ccc(-n2ncnn2)cc1	1726458	QLDFMNWSPWEFIM-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	
CN(C)C(=O)CCCC(=O)N(C)C	2579190	WFXSOGZBNQWNIV-UHFFFAOYSA-N	186.255	0.333	0	40	ACAB	
Cc1nc(N)ccc1N	2585528	BPOAAORKNIRNMF-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	
O=c1[nH]cnc2nc3n(c12)CCC3	5491098	QLAAVZNFTAGUSS-UHFFFAOYSA-N	176.179	0.066	0	40	ACAB	
CCN1CC(=O)N(CC)C1=S	5937158	ZMKPQZCXJZTYHK-UHFFFAOYSA-N	172.253	0.455	0	40	ACAB	
Nc1cc(=O)[nH]n1-c1ccccn1	5940839	RKYMKZBWOFGDLO-UHFFFAOYSA-N	176.179	0.143	0	40	ACAB	
C[C@@H](O)c1nc(C(N)=O)cs1	6932327	HACFHTFGKGFYDM-GSVOUGTGSA-N	172.209	0.295	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](C)C1=O	8534408	XLXHNYUBTZYEQX-RITPCOANSA-N	156.181	0.775	0	40	ACAB	in-vitro
Cn1cccc1C(=O)N1CCNCC1	9494322	DTSCVYQDGZJOEN-UHFFFAOYSA-N	193.250	0.071	0	40	ACAB	in-vitro
NCC(=O)N1CCCc2ccccc21	11956828	AGVLPANXRRNFSV-UHFFFAOYSA-N	190.246	0.925	0	40	ACAB	in-vitro
NC(=O)C1CCC(C(=O)O)CC1	12481397	ZATPPBWCNUNFLZ-UHFFFAOYSA-N	171.196	0.363	0	40	ACAB	in-vitro
O=c1nc2[nH]c(=S)[nH]c2c[nH]1	17002536	DZZLCZMLEUOGER-UHFFFAOYSA-N	168.181	0.309	0	40	ACAB	
O[C@@H]1CCn2nccc2C1	18558511	QGSMPWPXQRBVDP-SSDOTTSWSA-N	138.170	0.190	0	40	ACAB	in-vitro
Cc1nnc(CSCC(=O)O)o1	20253567	APETULIFQVBQNP-UHFFFAOYSA-N	188.208	0.696	0	40	ACAB	
N[C@H]1CCCc2ncncc21	20972230	OLEKZIFNAAPGCI-ZETCQYMHSA-N	149.197	0.813	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@@H]1C(F)(F)F	22200429	PKIKQIJAGVYORC-UHNVWZDZSA-N	197.156	0.557	0	40	ACAB	
CCNC(=O)c1coc(C)n1	22606251	WCQLKJLYXOLOLG-UHFFFAOYSA-N	154.169	0.733	0	40	ACAB	
Cc1nnc(SCCN)n1C	32006663	YKDUDZCOOKIUKF-UHFFFAOYSA-N	172.257	0.174	0	40	ACAB	
OC1CN(Cc2cccnc2)C1	34224361	HQTMZLJWDUNAKN-UHFFFAOYSA-N	164.208	0.258	0	40	ACAB	
Cc1nccc(N2CCNCC2)n1	34382294	WYEQVNKICBCRPY-UHFFFAOYSA-N	178.239	0.195	0	40	ACAB	in-vitro
O=C(O)[C@@H](O)CC(F)(F)F	36455793	FGKVOERQNLHPOO-REOHCLBHSA-N	158.075	0.384	0	40	ACAB	
COC(=O)[C@H](N)c1cccnc1	37459796	AHRUJZICYBJXIK-SSDOTTSWSA-N	166.180	0.254	0	40	ACAB	biogenic
NCc1ccccc1N1CCNCC1	39115493	XWAJJQBDGFSQLE-UHFFFAOYSA-N	191.278	0.555	0	40	ACAB	in-vitro
CC1(C)O[C@H]2C=C[C@H](N)[C@H]2O1	39633939	BGNBJFIGIYMQPT-LYFYHCNISA-N	155.197	0.404	0	40	ACAB	
C[C@]1(O)C[C@H]2C=C[C@H]3C[C@@H](O)[C@H]1[C@H]23	43761834	FTNVZTMUYHTWIL-FLBSBUHZSA-N	180.247	0.940	0	40	ACAB	
COCCn1cc(C(C)=O)cn1	54716059	ASIRBBRTLDATBL-UHFFFAOYSA-N	168.196	0.732	0	40	ACAB	
OCC(CO)Cc1ccc(F)cc1	58520301	MWBJSKKPIQOXMU-UHFFFAOYSA-N	184.210	0.969	0	40	ACAB	
NC(=O)C(=O)Nc1cccc(Cl)c1	59515443	YKGSBQMAQMMDHZ-UHFFFAOYSA-N	198.609	0.764	0	40	ACAB	
O[C@H]1CCN(c2ncccn2)C1	61707546	PAWYWIHTCUNNDP-ZETCQYMHSA-N	165.196	0.048	0	40	ACAB	
CC(C)(C)C[C@@H](N)CN	61839769	NWMYXAPASNVRQE-ZCFIWIBFSA-N	130.235	0.709	0	40	ACAB	in-vitro
Cn1nccc1CNCCCCO	70904611	FSJZTYLIQLJZJX-UHFFFAOYSA-N	183.255	0.282	0	40	ACAB	
CN1CCN([C@@H]2CC[C@@H](N)C2)CC1	71499442	GOJZQFAKBDQWEN-NXEZZACHSA-N	183.299	0.114	0	40	ACAB	
CNC(=O)CC[C@@H](N)C(C)C	72208124	GWIZJCSLRPEODK-SSDOTTSWSA-N	158.245	0.496	0	40	ACAB	
CNC(=O)[C@H](N)c1ccc(C)s1	72417705	YPLHJXXHHLCHNN-SSDOTTSWSA-N	184.264	0.802	0	40	ACAB	
CN(CCN)[C@H]1CCCC[C@H]1N(C)C	79406149	KMHWWVONTWGTET-MNOVXSKESA-N	199.342	0.750	0	40	ACAB	
Nc1ccc2c(c1F)C(=O)NC2	82049844	LGFBJXHYYVVUNM-UHFFFAOYSA-N	166.155	0.651	0	40	ACAB	
C[C@@H](N)C1(C)OCCO1	82164065	IXDJNJHGOQUYCG-RXMQYKEDSA-N	131.175	0.097	0	40	ACAB	in-vitro
NC[C@@H]1CCc2c[nH]nc2C1	82407967	KTWWCKRURHCDNP-ZCFIWIBFSA-N	151.213	0.473	0	40	ACAB	
Cc1[nH]nc2c1CC[C@@H](N)C2	82408078	OOOAYVNFVFIESQ-ZCFIWIBFSA-N	151.213	0.534	0	40	ACAB	
NCc1cc2cncnc2[nH]1	82408739	XHZDJIJXWGKZFI-UHFFFAOYSA-N	148.169	0.417	0	40	ACAB	
CC(C)S(=O)(=O)[C@@H]1CCNC1	95908516	NPQVPIJXGICUEI-SSDOTTSWSA-N	177.269	0.172	0	40	ACAB	
COC(=O)c1cc([C@H]2CCNC2)n[nH]1	96516154	IASOVWPLYUVSPI-LURJTMIESA-N	195.222	0.273	0	40	ACAB	
CN(C)/C=C/C(N)=S	100648405	CITZWTNUFMSYPZ-ONEGZZNKSA-N	130.216	0.348	0	40	ACAB	
CCN1[C@H]2CC[C@H]1CC(O)C2	100716271	CMXKEGDSJNYTGE-YUMQZZPRSA-N	155.241	0.994	0	40	ACAB	
C[C@@]1(O)[C@H]2[C@H]3[C@H]4[C@@H]5[C@@H]([C@@H]41)[C@H]2[C@](C)(O)[C@@H]35	104282142	IJZYUZHMQPAATI-WWZHPTPQSA-N	192.258	0.486	0	40	ACAB	
COC(=O)[C@@H]1C(=O)[C@H]2C=C[C@]1(C)O2	110219364	QYSBLDMBACXAQP-JHEQGTHGSA-N	182.175	0.072	0	40	ACAB	
Nc1ccc(=O)n(C2CC2)c1	211855700	KDCGQGNRATWADA-UHFFFAOYSA-N	150.181	0.765	0	40	ACAB	
Cc1cc(O)cnc1C(=O)O	224975529	GAHYVMQVJJLZFG-UHFFFAOYSA-N	153.137	0.794	0	40	ACAB	
CN1CC[C@H]2NCCC[C@H]21	250582307	GESUDRQFGPKYSI-HTQZYQBOSA-N	140.230	0.443	0	40	ACAB	
O=c1[nH]nnn1-c1ccc(F)cc1F	253615144	HQWYBWBEPOWTBE-UHFFFAOYSA-N	198.132	0.234	0	40	ACAB	
CC1(C(F)F)CNC1	257847394	QLDGZMDFMOJNOL-UHFFFAOYSA-N	121.130	0.861	0	40	ACAB	
C[C@@H]1CN[C@@H](C(C)(C)O)C1	575423266	LULSMVODTLODTF-NKWVEPMBSA-N	143.230	0.755	0	40	ACAB	
CCOC(=O)C1=C[C@@H]2CCO[C@@H]2O1	1590958	OYEXUPUOYRRWNX-IMTBSYHQSA-N	184.191	0.826	0	40	ACAB	
O=C1NC(=O)/C(=C/c2ccccc2)N1	1681341	UDTSPKADQGPZFS-VURMDHGXSA-N	188.186	0.867	0	40	ACAB	
CC(C)(C)N1CC(OC(N)=O)C1	1742542	RCCMFJATAAXGHZ-UHFFFAOYSA-N	172.228	0.564	0	40	ACAB	
O=C(O)N1CCN(C(O)=S)CC1	5562157	QVVWHURLUQWAEW-UHFFFAOYSA-N	190.224	0.125	0	40	ACAB	
C[C@@H](N)c1nc(C(=O)O)cs1	11886294	IZYPOVIPPSQRBI-GSVOUGTGSA-N	172.209	0.861	0	40	ACAB	
NCCc1cccc(N)n1	15082971	GQWRLOZPYJYOHV-UHFFFAOYSA-N	137.186	0.165	0	40	ACAB	
NC(=O)CNCc1ccc(Cl)cc1	21954215	UGVDXELUWODKPX-UHFFFAOYSA-N	198.653	0.915	0	40	ACAB	
CNS(=O)(=O)c1cccc(F)c1	22210123	JLPKZUKWVUXWMU-UHFFFAOYSA-N	189.211	0.734	0	40	ACAB	in-vitro
C[C@@H](N)[C@H](C)CCN	26155240	OLTBRQIRRDQOTO-PHDIDXHHSA-N	116.208	0.319	0	40	ACAB	
Cc1ccccc1CS(N)(=O)=O	34263571	GPCKKLZBFOMMJD-UHFFFAOYSA-N	185.248	0.784	0	40	ACAB	in-vitro
CS[C@@H](C)[C@@H](O)C(=O)O	34413642	CAVZJOVYUUAHAP-IUYQGCFVSA-N	150.199	0.183	0	40	ACAB	
C[C@@H](CN)N1CCOC[C@@H]1C	35774478	RYFDZQWYSMSMKS-YUMQZZPRSA-N	158.245	0.054	0	40	ACAB	in-vitro
CCOC(=O)C(=O)NCC1CC1	37713977	VRXCJMOABLQKQP-UHFFFAOYSA-N	171.196	0.076	0	40	ACAB	
N[C@@H](CO)c1ccsc1	38124651	PVPSCUVKCZTFAO-LURJTMIESA-N	143.211	0.740	0	40	ACAB	in-vitro
Cc1cc(O)ccc1S(N)(=O)=O	39054041	ZQKITWMQXQPWGN-UHFFFAOYSA-N	187.220	0.348	0	40	ACAB	
O=C(O)[C@@H](C1CC1)N1CCOCC1	41047650	CCTGRFCUURBRGZ-MRVPVSSYSA-N	185.223	0.182	0	40	ACAB	biogenic
CC(C)c1nc([C@H](C)N)n[nH]1	41058550	DRBNIMQCGWBAAI-YFKPBYRVSA-N	154.217	0.948	0	40	ACAB	in-vitro
CO[C@@H](C)C(N)=S	43514979	JOOKASGYCDWWLA-VKHMYHEASA-N	119.189	0.307	0	40	ACAB	in-vitro
NC[C@H]1CSCCS1	44249443	HZTQIHOZXLWKKI-YFKPBYRVSA-N	149.284	0.794	0	40	ACAB	in-vitro
COC(=O)c1ccnc2[nH]cc(N)c12	44713357	KUNUANQTBKCESP-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
CCC(CC)[C@H](CN)NC	50269901	GFWUGPKMXGJNMV-QMMMGPOBSA-N	144.262	0.969	0	40	ACAB	
c1cnc(O[C@H]2CCNC2)nc1	51868448	QHTVYWFXDYYUAP-ZETCQYMHSA-N	165.196	0.217	0	40	ACAB	
O[C@@H]1CCCN(CC2CCOCC2)C1	52175437	JITWAZKWFXNCQS-LLVKDONJSA-N	199.294	0.870	0	40	ACAB	
Nc1nc(C2CC2)cc(=O)[nH]1	71003407	KGEQZBGKOFFIAI-UHFFFAOYSA-N	151.169	0.230	0	40	ACAB	
Cn1nccc1/C=C\C(=O)O	71609423	FLMCGVRZSZMFDQ-IHWYPQMZSA-N	152.153	0.518	0	40	ACAB	
CC1(C)OC[C@@H]2C[C@H]3C[C@H]3C(=O)N21	71864398	LBDBOBOIHMQPRS-BIIVOSGPSA-N	181.235	0.990	0	40	ACAB	
C[C@@H]1NCCCC1=O	72231395	YAGVBVXWOLWYNB-YFKPBYRVSA-N	113.160	0.327	0	40	ACAB	
Cn1cc([C@@]2(C)CNCCO2)cn1	75772250	QZKNQIWHWNZUPG-SECBINFHSA-N	181.239	0.255	0	40	ACAB	in-vitro
Nc1nccn1-c1ccncc1	75843682	GXJPWSHAXPSBRL-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
c1cc([C@@H]2CCNC2)on1	79069068	ZQCMJHCSXCMVNR-ZCFIWIBFSA-N	138.170	0.752	0	40	ACAB	
CN(C)[C@H]1CCCC[C@@H]1N(C)CCN	79406153	KMHWWVONTWGTET-QWRGUYRKSA-N	199.342	0.750	0	40	ACAB	
O=C(O)c1noc2c1C(=O)CCC2	82396209	AJLQUCOMNICUNK-UHFFFAOYSA-N	181.147	0.892	0	40	ACAB	
CNC(=O)N1CCCC[C@@H]1CCN	82635754	YUXCSYVSLQDZFB-MRVPVSSYSA-N	185.271	0.529	0	40	ACAB	
CC1(CCCO)N=N1	97446483	DJJQQKQBBXUDCM-UHFFFAOYSA-N	114.148	0.941	0	40	ACAB	in-vitro
CC1(C)CC(=O)[C@H]2O[C@@H]21	104244606	DSMNTAYOVMLXSY-RITPCOANSA-N	126.155	0.753	0	40	ACAB	
O[C@@H]1CC[C@@H]2C[C@@H]12	105199280	DXESCHCZVDAYPL-HSUXUTPPSA-N	98.145	0.777	0	40	ACAB	
CCN1C(=O)CC[C@H]1CCC(=O)O	113435859	PQBQNXDDBOBJIG-ZETCQYMHSA-N	185.223	0.862	0	40	ACAB	
O=C(O)C(CF)CF	115070774	LNKIVDYWQNKCIV-UHFFFAOYSA-N	124.086	0.626	0	40	ACAB	
C[C@@H](N)C(=O)N1C2CCC1CC2	225816132	NOIQBBMSFGUHHH-JECWYVHBSA-N	168.240	0.487	0	40	ACAB	
COC(=O)[C@@H]1[C@@H](C(=O)O)C1(F)F	238358367	UIKKWRFOYJLALR-HRFVKAFMSA-N	180.106	0.125	0	40	ACAB	
CC(=O)N[C@@H]1CC[C@@H]2OCCO[C@H]2C1	238826421	DVYZCIWAVWIIEW-UTLUCORTSA-N	199.250	0.459	0	40	ACAB	
COCCn1ccc(C(C)=O)n1	256051332	ISSRGNBYBWQTJB-UHFFFAOYSA-N	168.196	0.732	0	40	ACAB	
O=C1CC[C@H](COc2nccs2)N1	585652345	XOHOMCKQXGBBQP-ZCFIWIBFSA-N	198.247	0.801	0	40	ACAB	
CCCn1cnc2c(=O)[nH]c(N)nc21	1670625	OSFDSLRVYKUBOP-UHFFFAOYSA-N	193.210	0.112	0	40	ACAB	
CC(C)C(=O)CO	2008288	NBEGXSQMVJTIAR-UHFFFAOYSA-N	102.133	0.204	0	40	ACAB	in-vitro
CC(C)CCNS(C)(=O)=O	4575850	NWNGSQVTJUFCRS-UHFFFAOYSA-N	165.258	0.582	0	40	ACAB	
C[C@H](O)Cn1ccnc1	5115865	WCDFMPVITAWTGR-LURJTMIESA-N	126.159	0.264	0	40	ACAB	
NCCCC(=O)N1CCCCC1	11755294	RULVBXBHHYJWCL-UHFFFAOYSA-N	170.256	0.738	0	40	ACAB	
COC(=O)c1cc(C)nc2ccnn12	13645416	QZAUBFTZVLZOQJ-UHFFFAOYSA-N	191.190	0.824	0	40	ACAB	
C[C@H](CN)CC(=O)O	13818301	CZGLBWZXGIAIBU-BYPYZUCNSA-N	117.148	0.056	0	40	ACAB	in-vitro
NC(=O)c1ccncc1Cl	14982477	PPLLAHQNNDKXJU-UHFFFAOYSA-N	156.572	0.834	0	40	ACAB	
C[C@@H](N)CN1C(=O)Cc2ccccc21	19262933	ZGZICQIGWDJLPV-MRVPVSSYSA-N	190.246	0.923	0	40	ACAB	
Cc1cc(CN)ncn1	20388253	ZYQONZLGCFLFIG-UHFFFAOYSA-N	123.159	0.244	0	40	ACAB	in-vitro
CC(C)CC(=O)CN	34128962	LLXOMWAOBYXBDE-UHFFFAOYSA-N	115.176	0.560	0	40	ACAB	
COc1ccc(NC(=S)NN)cn1	34940192	REIFNKZZYFDKDS-UHFFFAOYSA-N	198.251	0.250	0	40	ACAB	in-vitro
CCN(CC)C(=O)c1cn[nH]c1	36164774	WWOPMQYOVBAZCA-UHFFFAOYSA-N	167.212	0.892	0	40	ACAB	
COc1cc(C=O)cc(N)c1O	36225080	VQSNHRSCLVSFPN-UHFFFAOYSA-N	167.164	0.796	0	40	ACAB	
COCc1nnc2ccc(Cl)nn12	38478029	WTJFOKBEZNTZSA-UHFFFAOYSA-N	198.613	0.924	0	40	ACAB	
CON(C)C(=O)C1(C)CC1	39064239	CXKFKCYCBZXPCW-UHFFFAOYSA-N	143.186	0.806	0	40	ACAB	
CC(C)[C@@H](O)CCO	39333296	DCBLTYZAUIEBCX-LURJTMIESA-N	118.176	0.386	0	40	ACAB	in-vitro
Cc1ccc2c(c1)[C@H](CN)C(=O)N2	41199529	BAIXLGOUQKRRMN-QMMMGPOBSA-N	176.219	0.989	0	40	ACAB	
CC[C@@H](N)COCCOC	50181207	ZAYKMLLNJCLEPN-SSDOTTSWSA-N	147.218	0.387	0	40	ACAB	
NC[C@H]1CCCN1c1cccnn1	53663460	QBYSLLHNRZLIEH-MRVPVSSYSA-N	178.239	0.404	0	40	ACAB	in-vitro
COc1ccc2c(c1)C[C@@H](CO)O2	62714194	LRIFROSFCQJXFN-VIFPVBQESA-N	180.203	0.991	0	40	ACAB	
COCC(=O)NCC(C)C	70223308	RDNKXAXKFRMVDI-UHFFFAOYSA-N	145.202	0.405	0	40	ACAB	
CN1CCC(C(=N)N)CC1	70664137	DESCDRQLNJNFGE-UHFFFAOYSA-N	141.218	0.264	0	40	ACAB	
CN[C@@H]1CCCC[C@H]1N(C)C(C)=O	79438066	KNQBLHVHXBCSEM-NXEZZACHSA-N	184.283	0.995	0	40	ACAB	
CC1(C)C[C@@H](O)C(C)(C)N1[O]	84466042	CBWPXEKUGDLZTH-ZCFIWIBFSA-N	158.221	0.956	0	40	ACAB	
OCCn1cc(-c2ccccc2)nn1	91690505	URQVLQCHCGFDBB-UHFFFAOYSA-N	189.218	0.937	0	40	ACAB	
Cc1ccc2c(c1)NC(=O)[C@@H]2N	100133906	NDNSBBUGJCECSF-MRVPVSSYSA-N	162.192	0.947	0	40	ACAB	
O=C(O)c1ccc(Cl)[n+]([O-])c1	103252576	IOBHGRBPVCQMNI-UHFFFAOYSA-N	173.555	0.672	0	40	ACAB	
OC[C@H]1NCCO[C@@H]1c1ccccc1	206041352	GZHZUQWMNICNJP-GHMZBOCLSA-N	193.246	0.708	0	40	ACAB	
CN1C(=O)CCCC[C@@H]1C(=O)O	217696967	APZXHDHHTVJUDF-ZCFIWIBFSA-N	171.196	0.472	0	40	ACAB	
CN(C)[C@H]1C[C@@H](C(=O)O)C1	261507161	GAVCMRHXYLTQJX-OLQVQODUSA-N	143.186	0.411	0	40	ACAB	
NNc1ccn2ccnc2c1	1776011348	ZYAVPWGPBITLCR-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CCc1nnc(SCC(N)=O)o1	368325	BPPPJZVNNDAWOI-UHFFFAOYSA-N	187.224	0.209	0	40	ACAB	
CCSc1nnc(C)n1N	555439	AYRMQCVCHWVABF-UHFFFAOYSA-N	158.230	0.412	0	40	ACAB	
COc1cc(C(=O)O)ccc1CN	2540035	OXWDLXLTUXWUIN-UHFFFAOYSA-N	181.191	0.852	0	40	ACAB	
CC(=O)CCSc1nnnn1C	5726087	KIHZHJOZEVSMPL-UHFFFAOYSA-N	186.240	0.281	0	40	ACAB	
CN(C)S(=O)(=O)C(F)(F)F	5965097	GSIWUFBWQIELGP-UHFFFAOYSA-N	177.147	0.398	0	40	ACAB	in-vitro
O=C1Nc2ccccc2S(=O)(=O)N1	6583312	QCHXXLQQTWUIRQ-UHFFFAOYSA-N	198.203	0.510	0	40	ACAB	in-vitro
CCNC(=O)Cc1csc(N)n1	11920139	YBXSPHKRESDROT-UHFFFAOYSA-N	185.252	0.404	0	40	ACAB	
C[C@@H]1CN=C(N)C1	13781166	IAGJRVCMUDBZSN-BYPYZUCNSA-N	98.149	0.383	0	40	ACAB	in-vivo
CCCNC(=O)[C@H]1CCCCN1	19412816	CUDKXVVKOCEJEY-MRVPVSSYSA-N	170.256	0.655	0	40	ACAB	
COC[C@@H](C)NC(=O)n1ccnc1	32628568	CCSNDQVXUNUVKG-SSDOTTSWSA-N	183.211	0.476	0	40	ACAB	
C[C@H](N)[C@@H]1CCCN1	34343615	KAEAOSROYJPPIZ-WDSKDSINSA-N	114.192	0.086	0	40	ACAB	in-vitro
Nc1cc(=O)[nH]c2c1CCC2	36382778	BABNDIHHFOPOOI-UHFFFAOYSA-N	150.181	0.446	0	40	ACAB	in-vitro
CCC[C@H](N)C(=O)NCC(F)(F)F	36873000	FEUKZZYQNQEDSE-YFKPBYRVSA-N	198.188	0.792	0	40	ACAB	
CN(CCCO)CC(F)(F)F	37665262	LHVNDDDEUHJHKT-UHFFFAOYSA-N	171.162	0.863	0	40	ACAB	
CN1[C@H]2CCC[C@@H]1[C@H](O)C2	39078863	PZPVPVJLCPBGRW-XLPZGREQSA-N	141.214	0.604	0	40	ACAB	
Nc1nnc(Cl)c2[nH]cnc12	45821170	JEJJYFAFEJXLLV-UHFFFAOYSA-N	169.575	0.589	0	40	ACAB	
CNCc1cccc(OC)n1	51523626	ZCDSYDMWOVSOBD-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	in-vitro
Cc1ccc(OC[C@@H]2CCCN2)nn1	51866472	VPGMBPZNKOPVDJ-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
CNCC(C)(C)NC	61319643	HCFJTTNNAWMEDU-UHFFFAOYSA-N	116.208	0.204	0	40	ACAB	
C1CCOCCNC1	64874265	NZBVQPIZDGSDNN-UHFFFAOYSA-N	115.176	0.386	0	40	ACAB	
CC[C@@H](CO)N1CCCC1=O	65742941	CTCWBXABZAYHTH-ZETCQYMHSA-N	157.213	0.380	0	40	ACAB	in-vitro
C[C@](N)(CN)c1cccs1	70453212	UPCDKOIYTVQKMQ-ZETCQYMHSA-N	156.254	0.881	0	40	ACAB	
NCCc1nc([C@H]2CCCO2)n[nH]1	72236564	UMAZRWGYIGEYHK-ZCFIWIBFSA-N	182.227	0.157	0	40	ACAB	
CCOC(=O)c1cnn(C)c1C=O	75844301	NITOHXVZPBFYTJ-UHFFFAOYSA-N	182.179	0.409	0	40	ACAB	in-vitro
O=C1C[C@H](C=C(F)F)CN1	88387576	KQXJEHBTFCCXGK-BYPYZUCNSA-N	147.124	0.903	0	40	ACAB	
C[C@H]1NCCN(C)[C@@H]1C	88613847	GWTSFWMDTLOQTC-RNFRBKRXSA-N	128.219	0.298	0	40	ACAB	in-vitro
CON(C)C(=O)C1CCN(C)CC1	91302249	HPSNOVOYRZPVAW-UHFFFAOYSA-N	186.255	0.348	0	40	ACAB	
O=C(O)C1CC(OCCF)C1	96509226	CITBNXLTTNXNNB-UHFFFAOYSA-N	162.160	0.836	0	40	ACAB	
CCS(=O)(=O)CC1(CN)CC1	96532024	SCTHLYRTLBVADD-UHFFFAOYSA-N	177.269	0.160	0	40	ACAB	
O=C1[C@H]2O[C@@H]2C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	100012103	CDIVHOHRKOWDBQ-IVZXYBBSSA-N	190.198	0.344	0	40	ACAB	
Cn1cc2c(n1)C[C@@H](C(=O)O)CC2	107127365	FDGSKPGCJUQLLO-LURJTMIESA-N	180.207	0.610	0	40	ACAB	
C[C@@H]1COC(C2=N[C@H](C)CO2)=N1	148410973	LPLHQOJOWVSLQY-PHDIDXHHSA-N	168.196	0.621	0	40	ACAB	
COC(=O)C[C@@H]1C[C@H](O)C1(C)C	196116507	QCCZUZKJPLGYCO-BQBZGAKWSA-N	172.224	0.957	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2CC(=O)N[C@H]1C2	217617319	VSBISYKRJJGXGA-XVMARJQXSA-N	183.207	0.074	0	40	ACAB	
CC(C)NC(=O)N/C=C/C(=O)O	222693445	WEDWIWSFCNARRL-ONEGZZNKSA-N	172.184	0.292	0	40	ACAB	
CCC(=O)Nc1cnc(N(C)C)nc1	224244797	RSHOFJIMPHPSCC-UHFFFAOYSA-N	194.238	0.891	0	40	ACAB	
CN1C[C@@H]2C[C@@]2(C(=O)O)C1	227731637	AICGDXIQDWDUFG-CAHLUQPWSA-N	141.170	0.023	0	40	ACAB	
COC(=O)[C@]1(NC(C)=O)CC1(C)C	256049611	AQQGUGPXWDWPBA-SECBINFHSA-N	185.223	0.464	0	40	ACAB	
Nc1ccc2c(c1)OC[C@@H](O)CO2	256051491	JJDGUEMXNNSDSW-ZETCQYMHSA-N	181.191	0.401	0	40	ACAB	
CCn1nc(C(=O)N(C)C)cc1N	257914747	MQGFYFBSPXUCOS-UHFFFAOYSA-N	182.227	0.187	0	40	ACAB	
Cc1nccn1CCn1nccn1	1775985858	CZNZTQYZNCBXGI-UHFFFAOYSA-N	177.211	0.483	0	40	ACAB	
O=C(O)C[C@H](C(=O)O)[C@@H]1CCCO1	35481	YPTJQLHSRLXMCY-WDSKDSINSA-N	188.179	0.341	0	40	ACAB	
O=c1oc2ccccc2n1CCO	984033	LRLBEYAFJPUHME-UHFFFAOYSA-N	179.175	0.587	0	40	ACAB	in-vitro
COC(=O)CCC(=O)CC(C)=O	1888877	RNKNGJNPKXTDJK-UHFFFAOYSA-N	172.180	0.488	0	40	ACAB	
CC1=CC[C@H](C(=O)O)CN1	2028899	DPTLXNUULKTIPG-LURJTMIESA-N	141.170	0.584	0	40	ACAB	
Cc1cc(N2CCOCC2)nc(N)n1	2565714	KDUPOTNTAFUNNE-UHFFFAOYSA-N	194.238	0.204	0	40	ACAB	
Cc1nonc1NNc1nonc1C	3173968	YSZJIDLLPNVXHP-UHFFFAOYSA-N	196.170	0.508	0	40	ACAB	
C[C@@H](CO)OC[C@@H](C)OC[C@@H](C)O	5735151	LCZVSXRMYJUNFX-HRDYMLBCSA-N	192.255	0.170	0	40	ACAB	
Nc1ccc2oc(N)nc2c1	16970335	KGVVXUNDDIZWEL-UHFFFAOYSA-N	149.153	0.992	0	40	ACAB	
CCN(CC)CCNCCCN	19736877	RSXRRHHZYNMQRF-UHFFFAOYSA-N	173.304	0.267	0	40	ACAB	in-vitro
CNCCN1C[C@H](C)O[C@H](C)C1	20071780	ZAMMKCCLXWJERE-DTORHVGOSA-N	172.272	0.315	0	40	ACAB	in-vitro
Cc1ccccc1N1C=NNC(=O)C1	20133873	AXHCNDGNHCSDLA-UHFFFAOYSA-N	189.218	0.875	0	40	ACAB	
C[C@@H](N)[C@H](O)c1ccncc1	20216902	FRUSHMPMFGULNL-SVRRBLITSA-N	152.197	0.462	0	40	ACAB	in-vitro
NC(=O)Nc1ccccc1C(=O)O	21968056	WIVRIZOJCNHCPS-UHFFFAOYSA-N	180.163	0.875	0	40	ACAB	in-vitro
Cc1cccnc1S(C)(=O)=O	21981979	VYHONYCTCCUKDU-UHFFFAOYSA-N	171.221	0.794	0	40	ACAB	
Nc1nccc2c1CNCC2	24624522	AOLGPUHMHFJSJQ-UHFFFAOYSA-N	149.197	0.310	0	40	ACAB	in-vitro
CC(C)[C@@H]1CC(=O)CCN1	32299189	XIZBDGDHOCXWOJ-QMMMGPOBSA-N	141.214	0.964	0	40	ACAB	in-vitro
COC(=O)CC(=O)[C@@H](C)F	33961412	BJCYJUJNPDUPIA-SCSAIBSYSA-N	148.133	0.477	0	40	ACAB	
CCOC(=O)C1(CO)CCC1	34625654	PWMQFMMZBJUHID-UHFFFAOYSA-N	158.197	0.712	0	40	ACAB	in-vitro
CN(C)[C@@H]1COC[C@H]1NC1CC1	35567165	ZMBZXMCZIGNVHA-RKDXNWHRSA-N	170.256	0.067	0	40	ACAB	
CN(C)C(=O)c1nccn1C	39064856	ZDEIHDBCDWPZOA-UHFFFAOYSA-N	153.185	0.122	0	40	ACAB	
O[C@@H]1C[C@@H]2[C@@H]3C[C@@H](C[C@@H]3O)[C@H]2C1	45071424	CHKGQWQNECUXJI-FOVGZEBNSA-N	168.236	0.774	0	40	ACAB	
NC(=O)c1ccc2cn[nH]c2n1	45795814	JKFBIZUZFKODCG-UHFFFAOYSA-N	162.152	0.057	0	40	ACAB	
CCc1oc(N)nc1C(=O)O	59268843	GRHXDCDCKFZLJD-UHFFFAOYSA-N	156.141	0.517	0	40	ACAB	
Cc1cc(C)nc(N2CC[C@H](O)C2)n1	61707330	JZNYEGZKDNSKKS-VIFPVBQESA-N	193.250	0.664	0	40	ACAB	
Cc1noc(-c2ccc(NN)nc2)n1	70451563	QYAWSPPFAZZBLQ-UHFFFAOYSA-N	191.194	0.726	0	40	ACAB	
O=C1NCCN1CCN1CCCCC1	71289181	QIMQGBDWMCXROL-UHFFFAOYSA-N	197.282	0.498	0	40	ACAB	
O=C(O)C12CCC(CC1)NC2	75772410	XDGLNYVLTDUSHG-UHFFFAOYSA-N	155.197	0.603	0	40	ACAB	
NCCC[C@@H]1CC[C@H]1O	76572346	DYWMHCTWHMTXGI-RNFRBKRXSA-N	129.203	0.496	0	40	ACAB	
CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1N	77480773	XDHLWTHTPXBYLH-NTSWFWBYSA-N	172.228	0.611	0	40	ACAB	
CC(C)N(CCO)[C@H]1CCN(C)C1	79406012	AQGYFRHEUBCAJP-JTQLQIEISA-N	186.299	0.393	0	40	ACAB	
N[C@H](CO)c1cscn1	82409200	UEOYKJSIIHRAIQ-SCSAIBSYSA-N	144.199	0.135	0	40	ACAB	
CN1CCC[C@@H]2NCC[C@@H]21	82410168	UVIBURNTGPPPMV-YUMQZZPRSA-N	140.230	0.443	0	40	ACAB	
CN1CC[C@H](O)CC12CC2	83267709	NYKAVBYWLUXITQ-ZETCQYMHSA-N	141.214	0.606	0	40	ACAB	
C[C@H](O)CNCCC1CC1	83894576	QEZPZOIBXUWCHG-ZETCQYMHSA-N	143.230	0.757	0	40	ACAB	
O[C@H](C(F)F)[C@@H]1CCCO1	98095789	AESSAGFGCBDSMK-WHFBIAKZSA-N	152.140	0.791	0	40	ACAB	in-vitro
C[C@H](O)COC[C@@H](C)OC[C@H](C)O	100787141	LEQCJROTXBYLEU-XHNCKOQMSA-N	192.255	0.170	0	40	ACAB	
O=C1N[C@@H]2C=C/C=C/[C@@H]1C=C2	100970609	OTDUKMQLDZYJCD-ZYJMGUFGSA-N	147.177	0.783	0	40	ACAB	
OC[C@H]1C2[C@H]3C4C5[C@@H]3C([C@@H]1CO)[C@H]5[C@H]42	100970781	OTOALFRAOJIXOA-VYOJNKRPSA-N	192.258	0.201	0	40	ACAB	
O[C@@H]1C[C@@H]2[C@@H]3C[C@H](C[C@H]3O)[C@H]2C1	104295573	CHKGQWQNECUXJI-VJILJNLWSA-N	168.236	0.774	0	40	ACAB	
C[C@@H]1CNC(=O)CC(=O)C1	104629757	ZWNPDHZUUNKFDT-YFKPBYRVSA-N	141.170	0.102	0	40	ACAB	
O=C(O)C1(CF)CCOCC1	107120068	DWUGJEHXFKHTNY-UHFFFAOYSA-N	162.160	0.837	0	40	ACAB	
N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2	148915299	HMPCLMSUNVOZLH-XNRKMWMOSA-N	167.252	0.885	0	40	ACAB	
O=C1C[C@H]2C[C@H]1CC21OCCO1	196442695	AHODDELHXDJTTC-NKWVEPMBSA-N	168.192	0.729	0	40	ACAB	in-vitro
COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@@H]31	225629251	JSISJOWGBCKCEN-NEVCITSRSA-N	166.176	0.240	0	40	ACAB	
COC(=O)c1ccc2c(n1)CCO2	252479990	BRGOVSGXRNRRKH-UHFFFAOYSA-N	179.175	0.803	0	40	ACAB	
CCOC[C@@H]1CNC[C@@H]1C	409425705	BCJITSNKJKCFIS-YUMQZZPRSA-N	143.230	0.878	0	40	ACAB	
O=C1NC[C@H](COCc2ccco2)O1	267542	MSGSRZFCRYASFN-MRVPVSSYSA-N	197.190	0.905	0	40	ACAB	
CCOC(=O)c1ccn(C)c(=O)c1	1577345	INXGWUMBWHECGK-UHFFFAOYSA-N	181.191	0.562	0	40	ACAB	in-vitro
O=Cc1ccc2[nH]c(=O)oc2c1	1652427	IMJHZVCEOBDHMM-UHFFFAOYSA-N	163.132	0.934	0	40	ACAB	in-vitro
COC(=O)c1c[nH]c(C=O)c1C	1721231	ROUNLRWTOQLFSX-UHFFFAOYSA-N	167.164	0.922	0	40	ACAB	
CC[C@H]1CCOC1=O	5599400	DFEMJYIRAXUQQB-YFKPBYRVSA-N	114.144	0.960	0	40	ACAB	in-vitro
N[C@@]1(C(=O)O)C[C@@H]1C(F)(F)F	12506685	XYADPSWBCYPNKY-OKKQSCSOSA-N	169.102	0.351	0	40	ACAB	
CC(=O)N/C(C)=C(\C)OC(C)=O	12648457	FTNVVYBSJAYCDF-AATRIKPKSA-N	171.196	0.937	0	40	ACAB	
CC(C)(N)C(=O)NCc1cccnc1	19672400	WRKGAQSVEKPBHK-UHFFFAOYSA-N	193.250	0.435	0	40	ACAB	
C[C@H](N)CN(C)CCc1ccncc1	19852391	GNGCNJJHDGKQSN-JTQLQIEISA-N	193.294	0.903	0	40	ACAB	
C1C[C@H]2CN[C@H]2C1	20596522	GWFZPCFEIOINER-WDSKDSINSA-N	97.161	0.758	0	40	ACAB	
CC(C)(C)[C@@H](N)CN1CCOCC1	23069334	DKPDLTGDTFHZCE-VIFPVBQESA-N	186.299	0.692	0	40	ACAB	
CN(C)CCOc1ccc(N)c(N)c1	26511098	FOQMUVRIBLMRNQ-UHFFFAOYSA-N	195.266	0.791	0	40	ACAB	
O[C@H]1CCCC[C@H]1N1CCOCC1	34161434	VRWZNEVHNNIRKP-ZJUUUORDSA-N	185.267	0.622	0	40	ACAB	
COc1cc2c(=O)[nH]cnc2cn1	34413769	SGPOZFXLPFFDQY-UHFFFAOYSA-N	177.163	0.327	0	40	ACAB	
CC(C)(C)S(=O)(=O)CC(=O)O	35319933	KFJMFIWWEMGNQI-UHFFFAOYSA-N	180.225	0.284	0	40	ACAB	in-vitro
CCNC(C)(C)C(=O)O	37181330	MYIUHRPGMOFDKD-UHFFFAOYSA-N	131.175	0.459	0	40	ACAB	biogenic,in-vitro
CCCc1ncc(CC(=O)O)c(=O)[nH]1	39121064	GPFUVKUQBYLEJD-UHFFFAOYSA-N	196.206	0.350	0	40	ACAB	
CCOC(OCC)c1n[nH]c(N)n1	39185253	NNBNLAWAUOSKPB-UHFFFAOYSA-N	186.215	0.459	0	40	ACAB	
COC(=O)c1cocc1C(=O)O	39437713	LWUGISMNFCGOIY-UHFFFAOYSA-N	170.120	0.764	0	40	ACAB	in-vitro
NCC[S@@](=O)c1ccccc1F	40954754	MVWOSIPMIMLXLZ-LBPRGKRZSA-N	187.239	0.892	0	40	ACAB	in-vitro
O=C(Nc1cc[nH]n1)C1CCNCC1	42414766	TVRJREZXDDKOKX-UHFFFAOYSA-N	194.238	0.348	0	40	ACAB	
Cn1cnnc1SC[C@@H]1CCCN1	43497158	AHBPFFHUAHKTKS-ZETCQYMHSA-N	198.295	0.659	0	40	ACAB	
O=Cc1cc(C(=O)O)c[nH]1	45821286	PEYREWQPLYKTBH-UHFFFAOYSA-N	139.110	0.525	0	40	ACAB	
Cn1cc(-c2ccc(N)nn2)cn1	50867829	VUROTULAXWJUOD-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
Cc1cnc(O[C@H]2CCCNC2)nc1	63049280	QDIRXQGIMCIUIO-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
C[C@H]1CNCCN1C1CCOCC1	68955882	MZZOCMUNKIDOHC-VIFPVBQESA-N	184.283	0.459	0	40	ACAB	
O=C(O)c1nn[nH]c1-c1ccccn1	75395310	AYVSRBRKHJPVHN-UHFFFAOYSA-N	190.162	0.565	0	40	ACAB	
CN1CC[C@H](N(CCN)C2CC2)C1	79406327	NZVDEINLXDVJJE-JTQLQIEISA-N	183.299	0.114	0	40	ACAB	
COCC[C@@H]1COCCN1	82102882	LPMJNTWDLFFUHL-SSDOTTSWSA-N	145.202	0.011	0	40	ACAB	in-vitro
CC(C)c1nc(CC(=O)O)nn1C	82529780	ICMIZXKGDBXZGL-UHFFFAOYSA-N	183.211	0.566	0	40	ACAB	
CCCOCc1cc(=O)[nH]c(CO)n1	95093989	XUWAZLHKWQJLII-UHFFFAOYSA-N	198.222	0.189	0	40	ACAB	
CCNC(=O)c1nc(C)ns1	96098449	GONHMVGNJBBMTN-UHFFFAOYSA-N	171.225	0.596	0	40	ACAB	
CC(C)C(=O)N1CCC[C@@]12CCNC2	96203060	XMYUWPKIRQKYKP-NSHDSACASA-N	196.294	0.997	0	40	ACAB	
C[C@@H]1OCC[C@@]12CNCCO2	98210098	QFQKSHBHJGQPPT-JGVFFNPUSA-N	157.213	0.154	0	40	ACAB	in-vitro
N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2	100006416	HMPCLMSUNVOZLH-LZNWETSPSA-N	167.252	0.885	0	40	ACAB	
O=C1O[C@@H](C(=O)O)Cc2cccnc21	133970769	WVLYEXDMNXBZTP-ZCFIWIBFSA-N	193.158	0.248	0	40	ACAB	
CC(C)n1cc(CNCCO)cn1	164080258	IMTBESBVTBMMQB-UHFFFAOYSA-N	183.255	0.546	0	40	ACAB	
CCNC(=O)[C@@H]1CNCC[C@H]1C	217678726	RGCUNIOXHMKPIU-HTQZYQBOSA-N	170.256	0.368	0	40	ACAB	
COC(=O)[C@H]1NCCn2cc(C)nc21	217728172	NDSAJOOMSJWOKS-ZETCQYMHSA-N	195.222	0.009	0	40	ACAB	
O=C(O)[C@@H]1CCC(F)(F)CO1	219442013	QVMJWPBLYLFYHW-BYPYZUCNSA-N	166.123	0.885	0	40	ACAB	
NC[C@H]1CCO[C@@H]1C(F)F	225755590	COQNRXIMNMIAHU-UHNVWZDZSA-N	151.156	0.615	0	40	ACAB	
CCOc1nn(C)cc1CN	256054540	WSUXJAZJVTTXKU-UHFFFAOYSA-N	155.201	0.278	0	40	ACAB	
Cn1cc(COc2ncccn2)cn1	585652018	VKNGQJWHWOXRRV-UHFFFAOYSA-N	190.206	0.789	0	40	ACAB	
C[C@H](CN)[C@H](N)C(=O)OC(C)(C)C	675082492	XERRPEOALNLHJG-RQJHMYQMSA-N	188.271	0.250	0	40	ACAB	
OC1[C@@H]2CCC[C@@H]1COC2	1583677	XTYFHQIXFUBAIG-RNFRBKRXSA-N	142.198	0.794	0	40	ACAB	
[O-][n+]1onc(-c2ccccc2)c1CO	1651324	HSQJNPRERPSLPB-UHFFFAOYSA-N	192.174	0.467	0	40	ACAB	
COC[C@H](C)OC[C@H](C)O	2008096	WGYZMNBUZFHYRX-BQBZGAKWSA-N	148.202	0.419	0	40	ACAB	
C[C@@H]1CNC(C)(C)O1	2042581	XMPCGZCCOXWBKR-RXMQYKEDSA-N	115.176	0.731	0	40	ACAB	
COCCNC(=S)NC1CC1	2747881	YCYZBYGWHNGWRB-UHFFFAOYSA-N	174.269	0.259	0	40	ACAB	
N[C@@]1(C(=O)O)CCOc2ccccc21	3677090	FZXIFTMHVUISOO-JTQLQIEISA-N	193.202	0.708	0	40	ACAB	biogenic,in-vitro
CC(=O)N[C@H]1CCC[C@H](NC(C)=O)C1	4722709	SIJKWVBXFDJWOY-UWVGGRQHSA-N	198.266	0.570	0	40	ACAB	
CN(C)C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO	4958209	DIQDXPBIFAYNCC-RCWTZXSCSA-N	181.279	0.979	0	40	ACAB	
COC(=O)C[C@H]1CCCO1	6658150	XLMRNEKONLWKAP-ZCFIWIBFSA-N	144.170	0.729	0	40	ACAB	
c1cc(CNc2nn[nH]n2)cs1	7602225	JERQVNWVNANLNJ-UHFFFAOYSA-N	181.224	0.873	0	40	ACAB	
C[C@@H]1Oc2cc(N)ccc2NC1=O	11568916	TVSVYAABMPJFIR-YFKPBYRVSA-N	178.191	0.988	0	40	ACAB	in-vitro
CN1CCC[C@H]1COc1cnccn1	13652946	BELUKKYRXNKAEK-VIFPVBQESA-N	193.250	0.950	0	40	ACAB	
O=C(O)[C@H]1CCCN1CC(F)F	20348876	MHIFVURVOWEOFY-RXMQYKEDSA-N	179.166	0.801	0	40	ACAB	
Nc1cc(N2CCNCC2)ccn1	20357570	DJYXHYUAEBLISO-UHFFFAOYSA-N	178.239	0.073	0	40	ACAB	
C[C@H]1CNCC(C)(C)N1	26899106	MQPNPEQMWQTSAR-LURJTMIESA-N	128.219	0.346	0	40	ACAB	
CCOC(=O)CCC(=O)OC	32155058	HXXRQBBSGZDQNP-UHFFFAOYSA-N	160.169	0.503	0	40	ACAB	in-man
C/C=C\P(=O)(O)O	33953321	XWCIXXXLOAAWPU-IHWYPQMZSA-N	122.060	0.698	0	40	ACAB	
NC(=O)C[C@H](C(N)=O)c1ccccc1	34108300	OBYJDJWWBHWUHO-QMMMGPOBSA-N	192.218	0.131	0	40	ACAB	
CCOC(=O)c1cc(C=O)on1	34295792	AGGPRSBKBRLUMV-UHFFFAOYSA-N	169.136	0.664	0	40	ACAB	
CN[C@@H](C)c1cnccn1	37469100	SRSAPHQSHGUVKN-LURJTMIESA-N	137.186	0.757	0	40	ACAB	
O=C(O)[C@]12CCC[C@@]1(C(=O)O)C2	39375133	QCRFMOJKZTZIAT-OCAPTIKFSA-N	170.164	0.716	0	40	ACAB	
O=C(O)c1ccc(CO)[nH]1	40537985	KIBYCUUTMFTJRG-UHFFFAOYSA-N	141.126	0.205	0	40	ACAB	
N[C@@H]1CCCN(CC(F)F)C1	41030067	KSQSIVCPTDXLEO-ZCFIWIBFSA-N	164.199	0.675	0	40	ACAB	
CN[C@H](CO)C(C)(C)C	41052000	QPEVEJCNPXGGBV-ZCFIWIBFSA-N	131.219	0.613	0	40	ACAB	in-vitro
C[C@@H](O)c1cn[nH]c1	54741678	GGPILYBGTQJNOK-SCSAIBSYSA-N	112.132	0.463	0	40	ACAB	
Cc1cc(C2(N)CC2)nn1C	82840988	CPGVVFCSZMUFAH-UHFFFAOYSA-N	151.213	0.676	0	40	ACAB	
O=C(O)Cc1ncn2c1CCC2	82851881	ODOFSCRKKRDPFT-UHFFFAOYSA-N	166.180	0.456	0	40	ACAB	
O=C(O)c1cc2n(n1)CCCCO2	83274623	MZAIAVJLRZRTPR-UHFFFAOYSA-N	182.179	0.754	0	40	ACAB	
CCN1CCC[C@H](CN)C1=O	83962692	LVCJSPBAAZWLRN-SSDOTTSWSA-N	156.229	0.204	0	40	ACAB	
CC(C)OC(=O)c1ccc[nH]c1=O	84147696	DLNSPIKCRMWPIE-UHFFFAOYSA-N	181.191	0.940	0	40	ACAB	
COC(=O)[C@@]1(N)CC1(C)C	84325751	GQIMUGKTLQYUKA-ZETCQYMHSA-N	143.186	0.287	0	40	ACAB	
CCOC(=O)CC(=O)[C@H](C)OC	86590500	QQMFFEQHVIIFDL-LURJTMIESA-N	174.196	0.544	0	40	ACAB	
O=C(O)[C@@H](F)C1CCOCC1	88157966	GPSPMTRMJOYICS-LURJTMIESA-N	162.160	0.836	0	40	ACAB	
COc1cc(O)c(N)cn1	95628511	UWXGWZXRNOMCKT-UHFFFAOYSA-N	140.142	0.378	0	40	ACAB	
COc1ccc2c(=O)[nH]ccc2n1	95763471	MPLJWVKJXJLRAO-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	
COc1cncc(O)c1C=O	95773904	XZGYPJCLQDTRAS-UHFFFAOYSA-N	153.137	0.608	0	40	ACAB	
NC(=O)c1cc(Cl)cnc1N	95935075	JFNZMPQWXSLMHC-UHFFFAOYSA-N	171.587	0.416	0	40	ACAB	
Cc1n[nH]c2nc3n(c(=O)c12)CCC3	96530729	DFKABMFWUXVHEK-UHFFFAOYSA-N	190.206	0.374	0	40	ACAB	
O=C1CCOC[C@]1(O)C(F)(F)F	98202370	VVTSENIJZGGIBO-RXMQYKEDSA-N	184.113	0.269	0	40	ACAB	
COC[C@@]1(C)COCCN1	98213649	XXTSZXIAVAGCRD-ZETCQYMHSA-N	145.202	0.011	0	40	ACAB	
Cn1ccnc1[C@]1(O)CCCNCC1	160702600	RFNKIMFQHRULPO-JTQLQIEISA-N	195.266	0.381	0	40	ACAB	
COCCNc1ccncc1CN	166385338	DTTPJQYJSZUMAN-UHFFFAOYSA-N	181.239	0.599	0	40	ACAB	
CC[C@@H](O)[C@H](O)c1ccc(=O)oc1C	238279824	YJFDIJSXZSMWBG-PSASIEDQSA-N	198.218	0.753	0	40	ACAB	biogenic,in-vitro
NC1[C@@H]2CC(F)(F)C[C@@H]12	307267669	DWARKUKQBSIXRI-QWWZWVQMSA-N	133.141	0.989	0	40	ACAB	
Cc1ccn2[n+]1CC2	1537960952	DDAVQLAPDURJJE-UHFFFAOYSA-N	109.152	0.098	0	40	ACAB	
NOCc1cccc(CON)c1	1713187	NUTYZBNTMHUIRB-UHFFFAOYSA-N	168.196	0.467	0	40	ACAB	
CC1=CC=C[C@H](O)[C@@H]1O	2560377	FTZZKLFGNQOODA-NKWVEPMBSA-N	126.155	0.224	0	40	ACAB	in-vitro
O=c1[nH]c2cnnn2c2ccccc12	2957581	QYIMYHAEHGSLMB-UHFFFAOYSA-N	186.174	0.571	0	40	ACAB	
CC[C@@H](C)NC(N)=S	3316284	WFDOLCYFWRFQEG-SCSAIBSYSA-N	132.232	0.618	0	40	ACAB	in-vitro
CCc1cc(C(N)=O)ccn1	5688572	LWTBJUQFUISATQ-UHFFFAOYSA-N	150.181	0.743	0	40	ACAB	in-vitro
Nc1cc2[nH]ncc2cn1	18544333	MICAWGSNBAKABL-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	in-vitro
Nc1nnc(CC(F)(F)F)o1	19394582	BLTDEAFEHVWPNN-UHFFFAOYSA-N	167.090	0.757	0	40	ACAB	
Cc1ncc(CCC(=O)O)c(=O)[nH]1	20397317	WQBJLCAYUYAQSL-UHFFFAOYSA-N	182.179	0.096	0	40	ACAB	
NCCNC1CCCCC1	22591305	FCZQPWVILDWRBN-UHFFFAOYSA-N	142.246	0.867	0	40	ACAB	
Oc1ncc2cnccc2n1	26460376	SXAJXHQRSSZHPP-UHFFFAOYSA-N	147.137	0.730	0	40	ACAB	
Cc1ccnn1[N+](=O)[O-]	32155289	IRZTWMHSCHJVCF-UHFFFAOYSA-N	127.103	0.231	0	40	ACAB	
OC1CCN([C@H]2CCC[C@H]2O)CC1	37489671	BBKNTCXCGBETJJ-VHSXEESVSA-N	185.267	0.357	0	40	ACAB	
CNc1cnccc1N	39120797	QLIOXRPNGUADBG-UHFFFAOYSA-N	123.159	0.706	0	40	ACAB	in-vitro
C[C@H]1C[C@H]1c1n[nH]c(N)n1	48630477	GILLLQJMOROSSS-IUYQGCFVSA-N	138.174	0.510	0	40	ACAB	
COC[C@]1(C)C[C@H]1C(=O)O	53199850	YELWCRMHWBRNHR-FSPLSTOPSA-N	144.170	0.744	0	40	ACAB	
CNC(=O)[C@H]1CCCC[C@H]1N	55085991	CNTLKDRKZHDGJD-NKWVEPMBSA-N	156.229	0.250	0	40	ACAB	in-vitro
CC(C)[C@H]1CC(=O)CCN1	71250576	XIZBDGDHOCXWOJ-MRVPVSSYSA-N	141.214	0.964	0	40	ACAB	in-vitro
N[C@H]1CCC[C@H]1F	71610648	SYDPJQJXMGPZQF-UHNVWZDZSA-N	103.140	0.836	0	40	ACAB	
COC(=O)c1nncs1	72206964	GDMNLJCWQVTSFB-UHFFFAOYSA-N	144.155	0.325	0	40	ACAB	
CC[C@H](CC(=O)O)[C@@H](C)N	72208261	SDTXZQOBHPZCPM-PHDIDXHHSA-N	145.202	0.835	0	40	ACAB	
CCCS(=O)(=O)[C@@H]1CCC[C@H]1N	81941502	OTIQPHYIQNRPQC-HTQZYQBOSA-N	191.296	0.691	0	40	ACAB	
NCC(=O)c1ccnc(Cl)c1	83271570	FWJRHGSZFPJUTK-UHFFFAOYSA-N	170.599	0.876	0	40	ACAB	
N[C@H](C(=O)O)[C@@H]1CCCC(=O)C1	84304968	ASMJMACPOPZHFT-VDTYLAMSSA-N	171.196	0.158	0	40	ACAB	
CC1CC(CNCCN)C1	85393746	YPZDIPJCMUPTSX-UHFFFAOYSA-N	142.246	0.581	0	40	ACAB	
F[C@H]1COC2(CCNCC2)C1	91305754	NWFWQBSPKCCTMW-SSDOTTSWSA-N	159.204	0.867	0	40	ACAB	
Nc1cc(OC(F)F)n[nH]1	95532431	CRIYGNLBNKZSNA-UHFFFAOYSA-N	149.100	0.593	0	40	ACAB	in-vitro
C=CC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1	96054544	RRAADVDXBUHWEA-YIZRAAEISA-N	181.235	0.402	0	40	ACAB	
OC[C@H]1[C@H]2CCO[C@@H]12	96509276	SDPNLKIKZMFGRC-NGJCXOISSA-N	114.144	0.014	0	40	ACAB	
N[C@@H]1CCCCn2cnnc21	96515879	YFTDWFJDKSFXJP-ZCFIWIBFSA-N	152.201	0.462	0	40	ACAB	
NC[C@@H]1CCc2nccn2C1	98095702	IVWNDDHEYWZOHD-ZETCQYMHSA-N	151.213	0.404	0	40	ACAB	
O=Cc1ccnc(CO)c1	98175211	AROPODFXRVGCPP-UHFFFAOYSA-N	137.138	0.386	0	40	ACAB	
Cc1cnc2ccnn2c1O	100134077	LRLMMICDONFPFN-UHFFFAOYSA-N	149.153	0.743	0	40	ACAB	
O[C@@H]1CC[C@H]2S[C@H]1CC[C@H]2O	104207999	YWPNTOFLNJJRGE-XUTVFYLZSA-N	174.265	0.766	0	40	ACAB	
OCCn1cc(F)cn1	104681911	CQUBETHBLNJITM-UHFFFAOYSA-N	130.122	0.015	0	40	ACAB	
COCCOCC(F)F	169214928	VQABHEBGQGDJQI-UHFFFAOYSA-N	140.129	0.915	0	40	ACAB	
Cc1ncc([C@H](N)[C@H]2CCCO2)cn1	217684453	JMKLXKBINPTZJT-ZJUUUORDSA-N	193.250	0.964	0	40	ACAB	
O=C1NC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	247958442	WKXVMLDGXPRZRY-HSNKUXOKSA-N	151.209	0.779	0	40	ACAB	
O[C@@H]1CC[C@H]1NCc1ccncc1	307544328	GULNSKMJZJYYIC-NXEZZACHSA-N	178.235	0.695	0	40	ACAB	
COC1CN(c2nnc(C)s2)C1	618254190	NLQBSZQITVZYBA-UHFFFAOYSA-N	185.252	0.682	0	40	ACAB	
C[C@]1(CC(=O)O)SC(=O)NC1=O	1255065	CPSUMNMDBDCKMX-ZCFIWIBFSA-N	189.192	0.203	0	40	ACAB	
O=C(O)[C@@H]1C=CC[C@H](C(=O)O)C1	1669162	BZDAUORPMAWHLY-RITPCOANSA-N	170.164	0.738	0	40	ACAB	
COCCCCN	2575221	YUUFAJOXLZUDJG-UHFFFAOYSA-N	103.165	0.372	0	40	ACAB	in-vitro
N[C@H](C(=O)O)[C@H]1CC=CCC1	4202386	PWXCLVASQNMYJV-BQBZGAKWSA-N	155.197	0.755	0	40	ACAB	
CSc1nnc([C@H]2CCCN2)n1C	4453498	OYYGTBRHLZMEHT-ZCFIWIBFSA-N	198.295	0.962	0	40	ACAB	
COC/C=C(/COC)OC	4721703	GDUBNMHYTGXDCU-DAXSKMNVSA-N	146.186	0.810	0	40	ACAB	
C[C@H]1C=CCS1(=O)=O	5751816	GQKSMJWYXJEVRA-YFKPBYRVSA-N	132.184	0.360	0	40	ACAB	
CNC(=O)c1n[nH]c2ccccc12	12235230	WZVBKCJHULLMHK-UHFFFAOYSA-N	175.191	0.923	0	40	ACAB	
Cn1nccc1-c1cc[nH]n1	12394551	SMCLTXSMCNJKEU-UHFFFAOYSA-N	148.169	0.810	0	40	ACAB	
COc1nc(C)c(C)c(=O)[nH]1	14982727	MDWPZCXZUVMPKO-UHFFFAOYSA-N	154.169	0.395	0	40	ACAB	
Cc1cc(S(=O)(=O)O)cc(C)n1	14982746	BWNFBXMNEZOLLR-UHFFFAOYSA-N	187.220	0.945	0	40	ACAB	
CCOC(=O)c1nnc(C)nc1O	17062004	AIVNZBGOMIECIJ-UHFFFAOYSA-N	183.167	0.062	0	40	ACAB	
N[C@H]1C[C@@H]1C(F)(F)F	20380779	UDWSAEWNKJDWHU-HRFVKAFMSA-N	125.093	0.896	0	40	ACAB	in-vitro
NCc1cnn2c1OCCC2	24565316	ZPWOBDAEJKPHQY-UHFFFAOYSA-N	153.185	0.124	0	40	ACAB	
CCN(CC)S(=O)(=O)C1CC1	34179748	FCWUPPJIAPCUMA-UHFFFAOYSA-N	177.269	0.820	0	40	ACAB	
CC[C@@H]1SC[C@@H](C(=O)O)NC1=O	39340998	BYGLTNUWDCTFPO-WHFBIAKZSA-N	189.236	0.081	0	40	ACAB	
Cc1nc(N(C)C)ncc1O	39414109	SKGYDORUFXXCEB-UHFFFAOYSA-N	153.185	0.557	0	40	ACAB	
C[C@H]1CN[C@@H]1C	44257583	BMVHDBKYVGUEIX-CRCLSJGQSA-N	85.150	0.614	0	40	ACAB	
C[C@@](O)(CN)c1ccco1	71372525	HCEFDRFLECEKNL-SSDOTTSWSA-N	141.170	0.446	0	40	ACAB	in-vitro
NC1(C2(C(=O)O)CC2)CC1	82410086	FKDMJQJPCBYKSU-UHFFFAOYSA-N	141.170	0.343	0	40	ACAB	
O=C(O)c1occ2c1OCCO2	84228310	UDIRBDZHWUFJQA-UHFFFAOYSA-N	170.120	0.749	0	40	ACAB	
COCCN(C)c1ccc(C=O)cn1	87717705	UIXLRRMBARILRH-UHFFFAOYSA-N	194.234	0.977	0	40	ACAB	in-vitro
OCCCSc1nc(Cl)n[nH]1	95116242	PWXRRUBZNGEUEK-UHFFFAOYSA-N	193.659	0.933	0	40	ACAB	
O=C1N[C@@H]2CC=C[C@@H]1C2	100247543	MAXOBECCTHQVBS-PHDIDXHHSA-N	123.155	0.451	0	40	ACAB	
CN1C[C@H]2CCC[C@H](C1)C2N	100269593	KHQIMHCQMINGFA-HTQZYQBOSA-N	154.257	0.675	0	40	ACAB	
CNc1cocn1	100451027	MJNWATLTCHWYDC-UHFFFAOYSA-N	98.105	0.716	0	40	ACAB	
CC1[C@H]2CNC[C@H]12	100648867	NAWPASPYZIMBSX-PHDIDXHHSA-N	97.161	0.472	0	40	ACAB	
N[C@]1(C(=O)O)CCC[C@@H]2C[C@@H]21	101343819	QNXAZDGQFJIRLB-GKROBHDKSA-N	155.197	0.589	0	40	ACAB	
N[C@@H]1CCN[C@H](C(F)(F)F)C1	107121526	PCKHPKOYZRMWHW-UHNVWZDZSA-N	168.162	0.628	0	40	ACAB	
COC(=O)c1cccc2c1C[C@H](O)O2	141536054	UISDDCDLKILLEF-SECBINFHSA-N	194.186	0.727	0	40	ACAB	
N[C@@H]1C[C@@H](c2ccccc2)NC1=O	147167063	YUAIBONXJFEOMP-BDAKNGLRSA-N	176.219	0.575	0	40	ACAB	
O[C@H]1COC[C@@H]1N1C[C@H]2CC[C@H]1C2	306713495	XTOZMDXAXCNQMU-XKNYDFJKSA-N	183.251	0.230	0	40	ACAB	
N[C@H]1C[C@H]2CCC[C@H]1O2	575440769	BLVCIOGTIHMNNF-DSYKOEDSSA-N	127.187	0.655	0	40	ACAB	
CSc1cc[n+](C)cc1C(=O)O	335000	DHSARIBETSFBEG-UHFFFAOYSA-O	184.240	0.931	0	40	ACAB	
NC(=O)C1=C(C(=O)O)CCC1	1565824	ZGZGSVUHXOVDSL-UHFFFAOYSA-N	155.153	0.037	0	40	ACAB	
O=C(O)C[C@@H]1CC[C@@H]1CC(=O)O	1707803	WZLUTZHDEIZLRE-OLQVQODUSA-N	172.180	0.962	0	40	ACAB	
C[C@@H]1C[C@@H](C)NC(=O)N1	1730160	YTWZJNJZONMQCK-RFZPGFLSSA-N	128.175	0.466	0	40	ACAB	
NC(=S)c1cnoc1	2546148	GWYHFVWUAHLFNY-UHFFFAOYSA-N	128.156	0.309	0	40	ACAB	
COc1cccc2c(=O)c(=O)c12	3847885	OXRKIXVLGCKTOE-UHFFFAOYSA-N	162.144	0.444	0	40	ACAB	
CC(C)NC(=O)C(=O)NC1CCCC1	4600395	BTWBCZVLBVOQCK-UHFFFAOYSA-N	198.266	0.570	0	40	ACAB	
C[C@@H](O)c1nc2ccccc2c(=O)[nH]1	5320299	BMBSGGZMJQTQSO-ZCFIWIBFSA-N	190.202	0.976	0	40	ACAB	biogenic,in-vitro
CCO[C@H](C)COC(C)=O	5861077	KBGLIBWPBYLNNK-ZCFIWIBFSA-N	146.186	0.975	0	40	ACAB	
NC(=S)NNCc1ccccc1	8873660	FMKMPJXDAVADRQ-UHFFFAOYSA-N	181.264	0.524	0	40	ACAB	
O=C1COCC(=O)N1c1ccccc1	9355610	ZSPBTEONVNBWFN-UHFFFAOYSA-N	191.186	0.576	0	40	ACAB	
CCO/C=C/[C@](O)(CN)C(F)(F)F	12505924	UMACIHMNGIOELS-YUDCMIJISA-N	199.172	0.789	0	40	ACAB	in-vitro
C[C@@H](N)CCN1CCCC1	13483562	IZHXOIVNOIKRLP-MRVPVSSYSA-N	142.246	0.820	0	40	ACAB	in-vitro
CC(C)n1ccc(=O)[nH]c1=O	14825793	XZAICWVMQSHYFJ-UHFFFAOYSA-N	154.169	0.118	0	40	ACAB	
Nc1ccc(C2CC2)nn1	18854787	VOZUGSUMEYWXPY-UHFFFAOYSA-N	135.170	0.936	0	40	ACAB	in-vitro
CCOCCCNCc1cnn(C)c1	20075204	WVAZJKQFGPTXHY-UHFFFAOYSA-N	197.282	0.936	0	40	ACAB	
CN(C)CCCNc1cnccn1	21059132	DPIXGTGMYNHHCT-UHFFFAOYSA-N	180.255	0.840	0	40	ACAB	
N[C@@H]1CO[C@H]2CCCC[C@@H]12	25876245	FYMJEFWEIOLRER-RNJXMRFFSA-N	141.214	0.903	0	40	ACAB	
Nc1cnsn1	26479221	XIWSFHMGJRJKJR-UHFFFAOYSA-N	101.134	0.120	0	40	ACAB	in-vitro
Cc1ncc(N)cc1C(=O)O	26506943	PGJSHAJEEDGWCC-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	in-vitro
O=C(O)CC[C@H]1CCC(=O)NC1	32914986	XHJGXWZMEWCGKP-ZCFIWIBFSA-N	171.196	0.377	0	40	ACAB	
CC[C@@H](C)[C@H](NC(C)=O)C(=O)NC	34173457	VFPIEHZHPRLCOB-SVRRBLITSA-N	186.255	0.283	0	40	ACAB	
Cc1nc(N[N+](=O)[O-])nc(O)c1C	34328560	XVVZDBBEFWLSCA-UHFFFAOYSA-N	184.155	0.403	0	40	ACAB	
O[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2O	36437610	ZAQZPNNBRRVLSI-RULNZFCNSA-N	142.198	0.528	0	40	ACAB	
CCC[C@H](N)CN1CCN(CC)CC1	36873580	RJKMEWBJZSXKGY-NSHDSACASA-N	199.342	0.751	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]1C(=O)N1CCCC1	37460623	ZAVZAYGIZJDVDE-BQBZGAKWSA-N	183.207	0.330	0	40	ACAB	
CC(C)NC[C@H]1CCCNC1	38340250	NNFVUEAMGPGPTA-VIFPVBQESA-N	156.273	0.984	0	40	ACAB	in-vitro
O=C1c2ccccc2OC[C@@H]1O	44603746	HWDVENVZFGMCRE-ZETCQYMHSA-N	164.160	0.623	0	40	ACAB	
NC[C@H](c1ccccc1)c1nc[nH]n1	61609612	ZXISAWXDZAGXHF-SECBINFHSA-N	188.234	0.895	0	40	ACAB	in-vitro
C[C@H](N)CCC(=O)N(C)C	69838943	SACMKSSUVAEAJX-LURJTMIESA-N	144.218	0.202	0	40	ACAB	
O[C@@H]1CCN(c2nncs2)C1	69967890	UMGACGCOIWQXDB-RXMQYKEDSA-N	171.225	0.109	0	40	ACAB	
O=C(O)[C@@H]1CCc2[nH]nc(O)c2C1	74301171	KYLSYNQSPBBFAD-SCSAIBSYSA-N	182.179	0.305	0	40	ACAB	
CNC[C@H]1CCC[C@@H]1O	75523345	GQIAIEOURDZWHB-RQJHMYQMSA-N	129.203	0.367	0	40	ACAB	in-vitro
Nc1nccnc1C1CC1	78725134	OKCAYGQNKZGMOM-UHFFFAOYSA-N	135.170	0.936	0	40	ACAB	in-vitro
CN(C)C[C@H]1CCCN(CCN)C1	79418970	ASMHZIHIXFCTDX-SNVBAGLBSA-N	185.315	0.219	0	40	ACAB	
CC1=NN2C(=O)CC(=O)C[C@H]2C1	81217830	UBPMCZAAGWFKCW-ZCFIWIBFSA-N	166.180	0.326	0	40	ACAB	
COc1cc(CN)cc(N)c1OC	82637744	QZDYBYFRDBZXLK-UHFFFAOYSA-N	182.223	0.745	0	40	ACAB	
CC[C@@H](N)[C@H]1CCCO1	83255458	BHONVBPCNYEAAB-RNFRBKRXSA-N	129.203	0.903	0	40	ACAB	in-vitro
OC1(CN2CCCNCC2)CCCC1	83586537	QNDFMLRZWZDPLQ-UHFFFAOYSA-N	198.310	0.587	0	40	ACAB	
CS(=O)(=O)C[C@H]1CCCCN1	84303393	PSJCUIAUCFPJGK-SSDOTTSWSA-N	177.269	0.173	0	40	ACAB	
Cn1ccc(Cl)c(N)c1=O	95098118	JHFVLOLFQHWZCR-UHFFFAOYSA-N	158.588	0.621	0	40	ACAB	
OCC[C@@H]1CC12CCNCC2	95740484	VDSGWMPXGBLVDX-MRVPVSSYSA-N	155.241	0.759	0	40	ACAB	in-vitro
N=c1c2ccccc2ccn1N	100018252	ATUGDGFZGYEDHH-UHFFFAOYSA-N	159.192	0.835	0	40	ACAB	
CCCN1[C@H]2CC[C@H]1CC(=O)NC2	101276822	TXUOPEDMZNLAOE-IUCAKERBSA-N	182.267	0.749	0	40	ACAB	
C[C@@]12O[C@]3(O)[C@H]4[C@H]5C[C@@H]([C@@H]41)[C@@H]1[C@H]5[C@@H]3[C@@H]12	102968395	PENAUTLHAQSFJP-CCABQEDYSA-N	190.242	0.852	0	40	ACAB	
COCCN1C[C@@H]2CN[C@@H](C)[C@H](C2)C1	103710937	BLSKHUSLROYWLV-GARJFASQSA-N	198.310	0.563	0	40	ACAB	
CC[C@H]1C[C@]1(N)C(=O)OC	104634340	OGJFOUDGUGGQPA-CAHLUQPWSA-N	143.186	0.287	0	40	ACAB	
COC(=O)[C@@H]1CCc2cnoc2C1	215344396	VRXFBMGUBPVYLY-ZCFIWIBFSA-N	181.191	0.953	0	40	ACAB	
Cc1ncc([C@H](N)[C@@H]2CCCO2)cn1	217684294	JMKLXKBINPTZJT-UWVGGRQHSA-N	193.250	0.964	0	40	ACAB	
C[C@@H]1C[C@](C)(N)C[C@@H]1N	217891230	VCULFWOAEZSESU-VQVTYTSYSA-N	128.219	0.461	0	40	ACAB	
CN(C(=O)[C@@H]1CC1(C)C)[C@@H]1CCNC1	221286297	ASIHVYOLHPUGGV-BDAKNGLRSA-N	196.294	0.853	0	40	ACAB	
COC(=O)CCn1cc(CF)nn1	225808745	JFWVXOIWVUXKFJ-UHFFFAOYSA-N	187.174	0.311	0	40	ACAB	
COc1cc(O)c2c(c1)OCC2=O	238371663	GJWUTAJGAYLDEA-UHFFFAOYSA-N	180.159	0.976	0	40	ACAB	
OC/C=C/C=C/[C@H](CO)C/C=C/CO	253395678	CDGVZVYABIRILP-DCFIUQLRSA-N	198.262	0.638	0	40	ACAB	biogenic,in-vitro
CCn1ccc(CNCCCCO)n1	256049932	BZNCDYVEWWGLCB-UHFFFAOYSA-N	197.282	0.765	0	40	ACAB	
CC(C)n1nc(C(N)=O)cc1C(=O)O	257980702	WTVNWRQQJLLFDL-UHFFFAOYSA-N	197.194	0.261	0	40	ACAB	
NNCC12CC(C1)C2	306959261	XHNXQDXKEJDYNJ-UHFFFAOYSA-N	112.176	0.250	0	40	ACAB	
Cc1nccc(N[C@@H]2CC[C@@H]2O)n1	585298244	RRUHMZZQHSFBCF-SFYZADRCSA-N	179.223	0.720	0	40	ACAB	
CCn1cc(C(=O)N(C)C)c(N)n1	1548919459	XBWZGWKPVWJJHF-UHFFFAOYSA-N	182.227	0.187	0	40	ACAB	
Cc1ncnc(NN)c1Cl	331822	KZDFWCDEQJBDMZ-UHFFFAOYSA-N	158.592	0.724	0	40	ACAB	
CC(C)N(C[C@@H](O)CO)C(C)C	409167	OYYXNGVBOWXTPN-SECBINFHSA-N	175.272	0.458	0	40	ACAB	
CSc1c[nH]c(=O)nc1N	1685875	NIDNGLFVCJOXBU-UHFFFAOYSA-N	157.198	0.074	0	40	ACAB	
O=c1nc(NO)ccn1[C@H]1CCCO1	1699607	RBVWISKSYIRZRO-SSDOTTSWSA-N	197.194	0.353	0	40	ACAB	
CN(C)CCCN1C(=O)CCCC1=O	2258848	WEGAKMAYVMJXNE-UHFFFAOYSA-N	198.266	0.477	0	40	ACAB	
CN1C(=O)S/C(=C\C(=O)O)C1=O	2384500	NMGOCGVPTUYRJF-IHWYPQMZSA-N	187.176	0.280	0	40	ACAB	
CO[C@H]1CCC[C@@H](O)C1	4758825	ANRGBAYCAUTVKN-RQJHMYQMSA-N	130.187	0.936	0	40	ACAB	in-vitro
c1cnon1	4994469	JKFAIQOWCVVSKC-UHFFFAOYSA-N	70.051	0.070	0	40	ACAB	
OC[C@H](O)CNC1CCCCC1	5133644	YDVGXVAWWFKAKA-SECBINFHSA-N	173.256	0.262	0	40	ACAB	
CC(=O)Oc1cc(C)nn2cnnc12	5697657	SMHWQBMJKPMARM-UHFFFAOYSA-N	192.178	0.358	0	40	ACAB	
Cc1c(Cl)cnn1[C@@H](C)C(N)=O	12398391	KZUINKGGZWAMML-YFKPBYRVSA-N	187.630	0.891	0	40	ACAB	
CC(=O)c1cc(C)[nH]c(=O)c1	13306851	JCPDZXJDYRLFMC-UHFFFAOYSA-N	151.165	0.886	0	40	ACAB	in-vitro
CC(=O)NCCCN1CCCC1	13668931	QCUHKTYDFKOTLB-UHFFFAOYSA-N	170.256	0.608	0	40	ACAB	
O=c1cc[nH]c(=O)n1-c1ccccc1	14825797	QYPFXMAXNRIBCK-UHFFFAOYSA-N	188.186	0.526	0	40	ACAB	
O=C(O)c1ccnc(-n2ccnc2)c1	16124575	XVLXZHOMEIHQBJ-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
CN1CCC(=N)NC1=S	17315053	IKIOYISKBYJJCQ-UHFFFAOYSA-N	143.215	0.174	0	40	ACAB	
CCC1(C)NN1	19167316	MLTKZVHOZAKJMV-UHFFFAOYSA-N	86.138	0.220	0	40	ACAB	
O[C@@H]1CCOc2cccnc21	20974570	LBJIGHHXJKIVCK-ZCFIWIBFSA-N	151.165	0.898	0	40	ACAB	
Oc1nnnn1C1CCC1	23905259	NXRSGDVTQLWDHT-UHFFFAOYSA-N	140.146	0.104	0	40	ACAB	
NCCCn1cc(Cl)ccc1=O	33513367	JYJPMTHHOBSONH-UHFFFAOYSA-N	186.642	0.851	0	40	ACAB	
C[C@@H]1OC(=O)O[C@H]1C	34179216	LWLOKSXSAUHTJO-IMJSIDKUSA-N	116.116	0.930	0	40	ACAB	in-vitro
O=C(O)Cc1ccc2oc(=O)[nH]c2c1	34517117	RGILNTVPXDNGOE-UHFFFAOYSA-N	193.158	0.748	0	40	ACAB	
Cc1cc2ncc(C=O)cn2n1	38342470	MWUUUHFCGSTSDC-UHFFFAOYSA-N	161.164	0.850	0	40	ACAB	in-vitro
O[C@@H]1CCC[C@@H]2CNCC[C@@H]21	39059594	MGSIOPAIRPXABG-HRDYMLBCSA-N	155.241	0.757	0	40	ACAB	
CC(=O)N1CC(=O)C2(CC2)C1	39069920	UAVNHHPAQIDOCS-UHFFFAOYSA-N	153.181	0.198	0	40	ACAB	in-vitro
Oc1cnn(-c2ccccc2)n1	39268652	FUKBEAXZSAOCHZ-UHFFFAOYSA-N	161.164	0.973	0	40	ACAB	
NC(=O)c1ccc2nccnc2c1	39953825	PPPQPLAZICCCNM-UHFFFAOYSA-N	173.175	0.729	0	40	ACAB	
N[C@H]1CCC[C@@H]1N1CCC(O)CC1	40431188	YLYKJTJBPJRUIL-UWVGGRQHSA-N	184.283	0.323	0	40	ACAB	
CCN1CC2CN(CC)CC(C1)C2=O	40449196	ATBBDQLQVYDBED-UHFFFAOYSA-N	196.294	0.459	0	40	ACAB	
NCCCOC1CCOCC1	40992378	HRCPDNJZTQBONR-UHFFFAOYSA-N	159.229	0.531	0	40	ACAB	in-vitro
CC(C)NC(=O)Cn1cccn1	41367165	UINNMHZWFXRCKN-UHFFFAOYSA-N	167.212	0.408	0	40	ACAB	
CCc1ncc(CN)cn1	54855306	DJRJQPZEQQPFGG-UHFFFAOYSA-N	137.186	0.498	0	40	ACAB	
NC[C@H](OCCO)c1ccccc1	59296765	FGUNBAYYBGZTAN-JTQLQIEISA-N	181.235	0.695	0	40	ACAB	
Cc1sc(S(N)(=O)=O)cc1N	68590228	RKCDSAZBYYBGSM-UHFFFAOYSA-N	192.265	0.286	0	40	ACAB	in-vitro
O=Cc1cnc2ccc(C(=O)O)cn12	82390689	NLOXAROKNFAFIW-UHFFFAOYSA-N	190.158	0.845	0	40	ACAB	
NCC[C@@H]1CCC[C@H]1O	82411120	CCRJKTYWEKYEAA-NKWVEPMBSA-N	129.203	0.496	0	40	ACAB	
C[C@@H](NN)C1(C)CC1	82707666	HWITXVIIBYXESK-RXMQYKEDSA-N	114.192	0.638	0	40	ACAB	
C[C@](O)(CN)C1CCC1	82836573	XWXWGCBUWGYOKT-ZETCQYMHSA-N	129.203	0.496	0	40	ACAB	
C[C@H](NN)C(F)(F)F	85343193	YPZSTBLQZNOTDH-REOHCLBHSA-N	128.097	0.401	0	40	ACAB	
Cn1ncc2c(N)nccc21	89220376	QVTQZKKNOZODAH-UHFFFAOYSA-N	148.169	0.551	0	40	ACAB	in-vitro
CCOC(=O)c1cc(C(C)=O)nn1C	91305360	FQKCNTHLJQQWTA-UHFFFAOYSA-N	196.206	0.799	0	40	ACAB	in-vitro
CCc1nn2c(=N)cc(O)nc2s1	101538449	REPDOJJBAZOBBQ-UHFFFAOYSA-N	196.235	0.538	0	40	ACAB	
C[S@](=O)(=S)OCCCC(=O)O	205088859	HMZYXXRSLYKGQA-LLVKDONJSA-N	198.265	0.159	0	40	ACAB	
C[C@@H]1C[C@@](C)(N)C[C@@H]1N	217891076	VCULFWOAEZSESU-DSYKOEDSSA-N	128.219	0.461	0	40	ACAB	
CN(C)CCN[C@@H]1CCC[C@@H]1N	218872357	AWXXKZQYMORDEE-DTWKUNHWSA-N	171.288	0.017	0	40	ACAB	
Cc1cncc(N[C@@H]2COC[C@H]2F)n1	585297917	MEFRQPXAVHOBFX-HTQZYQBOSA-N	197.213	0.934	0	40	ACAB	
CC(=O)Nc1ccc(Cl)n[n+]1[O-]	330895	RWTKAUPGRGKUCR-UHFFFAOYSA-N	187.586	0.327	0	40	ACAB	
O=C1NN[C@@H]2CCCC[C@@H]2O1	1563080	CWAXWNITFMJFSY-RITPCOANSA-N	156.185	0.542	0	40	ACAB	
NCCc1ccc(O)c(CO)c1	1733346	BKLPFXUDXVJWNO-UHFFFAOYSA-N	167.208	0.386	0	40	ACAB	
NC(=O)COc1ccc2c(c1)OCO2	3344586	LDENUWVDTLYIAD-UHFFFAOYSA-N	195.174	0.279	0	40	ACAB	
CNC(=S)S	6734738	HYVVJDQGXFXBRZ-UHFFFAOYSA-N	107.203	0.421	0	40	ACAB	endogenous,in-man
O=C(CO)Nc1cccnc1Cl	8394178	TVMMPUXMVVGPRL-UHFFFAOYSA-N	186.598	0.666	0	40	ACAB	
CC(C)(O)[C@@H]1CC[C@@](C)(O)C[C@@H]1O	14588535	JRNAYJOJYCECDH-KHQFGBGNSA-N	188.267	0.669	0	40	ACAB	
C[C@H]1CC(O)C[C@@H](C)N1	14982733	IEMVEYRBXJCBBQ-MEKDEQNOSA-N	129.203	0.508	0	40	ACAB	
NC(=S)CN1CCCC1	19480520	QCKBBLGKMHPCSF-UHFFFAOYSA-N	144.243	0.368	0	40	ACAB	in-vitro
N[C@H]1CCC[C@H]1NC1CC1	23095504	ANEKSJWJXYULHM-JGVFFNPUSA-N	140.230	0.618	0	40	ACAB	
CCOC(=O)c1c(C)noc1C=O	34343153	NHHOKZUJGAXILD-UHFFFAOYSA-N	183.163	0.972	0	40	ACAB	in-vitro
CC[C@H](N)C(=O)N(C)Cc1ccco1	36871719	KESOUVLTWJENSJ-VIFPVBQESA-N	196.250	0.975	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCCC1	37460625	ZAVZAYGIZJDVDE-NKWVEPMBSA-N	183.207	0.330	0	40	ACAB	
C[C@@H](O)COc1ccccc1CN	37698941	NRKBCUWYPHVOOA-MRVPVSSYSA-N	181.235	0.905	0	40	ACAB	in-vitro
CC1(C)C[C@]2(CCO1)NC(=O)NC2=O	38891543	BTCYPUHMTLRQKJ-VIFPVBQESA-N	198.222	0.154	0	40	ACAB	in-vitro
C[C@@H]1COC2(CCNCC2)O1	39348568	HVIXIYZITLDVOU-SSDOTTSWSA-N	157.213	0.501	0	40	ACAB	
C[C@H]1[C@H]2[C@@H]([C@@H]1O)S(=O)(=O)C2(C)C	45027677	IDKDJUVQBOJVIU-YTLHQDLWSA-N	190.264	0.189	0	40	ACAB	
O[C@@H]1C[C@@H]2[C@@H]3C[C@@H](C[C@H]3O)[C@H]2C1	45071426	CHKGQWQNECUXJI-OAJPDZBQSA-N	168.236	0.774	0	40	ACAB	
O=C(O)C12CC1C2	59468082	BIBDVCLDAHAABR-UHFFFAOYSA-N	98.101	0.481	0	40	ACAB	
C[C@@H]1OCC[C@H]1C(=O)O	72207353	YXVATTQXDIZNEP-CRCLSJGQSA-N	130.143	0.496	0	40	ACAB	
Cn1nc(CCN)c2c1CCCC2	72209773	LVUGSMFVFSFTKK-UHFFFAOYSA-N	179.267	0.800	0	40	ACAB	
O=COCC(F)F	72265745	VAXZXQURAFVHFF-UHFFFAOYSA-N	110.059	0.425	0	40	ACAB	
C[C@@H]1SCC[C@@H]1N	72266672	IHJAUMYYRHUBBQ-WHFBIAKZSA-N	117.217	0.839	0	40	ACAB	
COC(=O)c1cc(C)c[nH]c1=O	75554986	BPZYSEKARXIMMX-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
COC(=O)[C@H]1OC12CCOCC2	84324175	ZUDXPXOOODYPDY-ZCFIWIBFSA-N	172.180	0.107	0	40	ACAB	
C[C@H](CCO)C(C)(C)N	85118770	DMRRHIHVXKUMHB-ZCFIWIBFSA-N	131.219	0.742	0	40	ACAB	
OCC(CO)Cc1cccc(F)c1	85395418	NPWPGPSPNBRCOR-UHFFFAOYSA-N	184.210	0.969	0	40	ACAB	
Cn1cccc1CN1CCC[C@@H](N)C1	96523567	QOQAQIVJCQGAAH-SNVBAGLBSA-N	193.294	0.948	0	40	ACAB	
COC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100015440	JYZKYCYHXBQTCY-DKXJUACHSA-N	196.202	0.682	0	40	ACAB	
Cc1ccc([C@@H](C)NN)cn1	104557717	LOYBGAATPXFGDC-SSDOTTSWSA-N	151.213	0.914	0	40	ACAB	
CC1(C)C(=O)N[C@@H]1C1CC1	104698006	YAUJPRYRAHUFLA-ZCFIWIBFSA-N	139.198	0.921	0	40	ACAB	in-vitro
O[C@H]1C[C@@H]2CC[C@@H]1O2	142678920	DXJWCIYSWHNWHQ-ZLUOBGJFSA-N	114.144	0.299	0	40	ACAB	
C[C@H]1C[C@@H](O)C1	143635083	BIAAEVYMOVFZDJ-URHBZAFASA-N	86.134	0.777	0	40	ACAB	
Cn1nc(Br)nc1CO	213584442	DPQZHOSNPYMGBR-UHFFFAOYSA-N	192.016	0.070	0	40	ACAB	
CCOc1nc(CC)[nH]c1CO	242425528	BNMKETUQFPGMHX-UHFFFAOYSA-N	170.212	0.863	0	40	ACAB	
O=C1CC[C@@H]2NCC[C@@H]2N1CC1CC1	306139445	SXIVMLCNBQVVJK-UWVGGRQHSA-N	194.278	0.749	0	40	ACAB	
Cn1ccnc(N2CCCC2)c1=O	306452068	DTXVEOIUIHITHB-UHFFFAOYSA-N	179.223	0.381	0	40	ACAB	
Cc1ccc(CN2CCNC(=O)C2)o1	336369026	YGOLLDSPGPWMAX-UHFFFAOYSA-N	194.234	0.520	0	40	ACAB	
F[C@H]1CO[C@@]2(CCCNC2)C1	710681142	CZKSNVGRYAVOQY-SFYZADRCSA-N	159.204	0.867	0	40	ACAB	
O=C(Nn1cnnc1)c1ccccc1	39804	QLANQXWHADSQNX-UHFFFAOYSA-N	188.190	0.662	0	40	ACAB	
CN(C)C1=NC1(C)C	1872110	OQEINIBVOPRVOG-UHFFFAOYSA-N	112.176	0.739	0	40	ACAB	
NC(=S)[C@H]1CCCO1	2546137	DSOJWOBEFDFZNV-SCSAIBSYSA-N	131.200	0.452	0	40	ACAB	
CO[C@@H]1CCCC[C@H]1[C@H](N)C(=O)O	5464004	IEXKLDGSEOHRLK-PRJMDXOYSA-N	187.239	0.604	0	40	ACAB	
CNC(=S)Nc1nnc(C)s1	5553054	DDIRWCLAPMMABS-UHFFFAOYSA-N	188.281	0.763	0	40	ACAB	
Cc1cccc([C@@H](O)CN)c1	11802858	RMZOTKNVCPHART-VIFPVBQESA-N	151.209	0.987	0	40	ACAB	in-vitro
COC(=O)[C@H]1CC=CCN1	14724538	VCOPAQWYNHWABP-ZCFIWIBFSA-N	141.170	0.078	0	40	ACAB	
COCc1cc(C=O)no1	16943643	ZJIQQPKTXCFQBB-UHFFFAOYSA-N	141.126	0.634	0	40	ACAB	in-vitro
Cc1cc(=O)n2c(=S)[nH]nc2[nH]1	18206125	HGJLLONXGPLCEM-UHFFFAOYSA-N	182.208	0.389	0	40	ACAB	
CO[C@@H]1CCC[C@@H]1N	19261615	PRXWOOCEFBBQCR-NTSWFWBYSA-N	115.176	0.513	0	40	ACAB	in-vitro
CO[C@H]1CC[C@H]2NCCN[C@@H]2C1	22579509	OHKIYNPQHVZDHR-DJLDLDEBSA-N	170.256	0.115	0	40	ACAB	
Cc1nnc2n1CCCC2	26039653	HGRDUWBMQIWTSB-UHFFFAOYSA-N	137.186	0.923	0	40	ACAB	
NC[C@H](O)COC(F)(F)C(F)F	26895348	GDHBMTIORXUGCR-VKHMYHEASA-N	191.124	0.181	0	40	ACAB	
NC1CC2(C1)CC(C(=O)O)C2	32628941	OJFMDXUWUKVTNA-UHFFFAOYSA-N	155.197	0.589	0	40	ACAB	
CCC[C@@H](N)CN1CCCN(C)CC1	36873599	KSDCXOJWZADPIX-LLVKDONJSA-N	199.342	0.751	0	40	ACAB	
CC(=O)NCC[C@@H]1CCCNC1	37717188	FCRLIUDMPRCZIU-VIFPVBQESA-N	170.256	0.512	0	40	ACAB	in-vitro
CNC1(CO)CCCC1	38121077	HHNUGMYIQYDOSH-UHFFFAOYSA-N	129.203	0.511	0	40	ACAB	in-vitro
O=C1CCCN2CCC[C@H]12	38540708	PVKISQBVVUHMDY-SSDOTTSWSA-N	139.198	0.814	0	40	ACAB	in-vitro
NNc1cncc(C(=O)O)c1	38575745	OCTAIIFVAKIGOV-UHFFFAOYSA-N	153.141	0.065	0	40	ACAB	
COc1cccc2c1C(=O)NC2=O	39291410	BTISPSQFEMIAAA-UHFFFAOYSA-N	177.159	0.579	0	40	ACAB	
CNCC(=O)NCCCOC(C)C	40420153	ASCVNKNHYQETER-UHFFFAOYSA-N	188.271	0.137	0	40	ACAB	
CCN1C[C@@H]2CCCN[C@@H]2C1	42684318	FZQMPENIEFPXAB-DTWKUNHWSA-N	154.257	0.690	0	40	ACAB	
COc1ncc(CCO)cn1	44380242	QNPZXIARIHVPNX-UHFFFAOYSA-N	154.169	0.020	0	40	ACAB	in-vitro
CO[C@H]1CCCC[C@H]1S(N)(=O)=O	50349666	DZYIOXFFROWCJI-NKWVEPMBSA-N	193.268	0.233	0	40	ACAB	
CN1CC[C@H](NC2CC2)C1	61984461	ZLPQXJJWUZUXAX-QMMMGPOBSA-N	140.230	0.443	0	40	ACAB	
N[C@@H]1CCOc2c(F)cccc2[C@H]1O	62567966	SBZXBOKIPOOYQS-RKDXNWHRSA-N	197.209	0.969	0	40	ACAB	
O=C1CNCc2ccccc2N1	62712724	ROXAFEIDZVHGFX-UHFFFAOYSA-N	162.192	0.728	0	40	ACAB	
O=C(O)CNc1ncccc1C(=O)O	65735172	MDSRHBADBKMQPI-UHFFFAOYSA-N	196.162	0.276	0	40	ACAB	in-vitro
O=C(O)c1conc1[C@H]1CCCNC1	72208443	QPMJHFCDXYSCHU-LURJTMIESA-N	196.206	0.840	0	40	ACAB	
CCN(C[C@H]1CCCCN1)C(C)=O	79438093	KBFCGZPSFGABOE-SNVBAGLBSA-N	184.283	0.997	0	40	ACAB	
CC1=c2ccccc2=CCN1	89548300	UBEZZSZFHNKLIO-UHFFFAOYSA-N	145.205	0.198	0	40	ACAB	
C[C@H]1OCC[C@H]1NCc1ccnn1C	95431678	DCKMTJMDQQJKPF-PSASIEDQSA-N	195.266	0.687	0	40	ACAB	
Cn1cc(OCCC(=O)O)cn1	96510734	ZVDDLJUCYFMVGL-UHFFFAOYSA-N	170.168	0.274	0	40	ACAB	
C[C@H]1C[C@H](S(C)(=O)=O)C[C@@H]1CO	96532636	UWOQHJOWIRJPKS-RNJXMRFFSA-N	192.280	0.438	0	40	ACAB	
O=C1C=C2SC(=S)CN12	98073687	BIHMJVWIBDEPEV-UHFFFAOYSA-N	157.219	0.744	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@H]1N2	100410908	DQASNVBNVNCIGT-DSYKOEDSSA-N	155.197	0.300	0	40	ACAB	in-vitro
CC12C3[C@@H]4C5[C@H](O)C([C@H]41)[C@@H]2[C@H]53	104280765	DKZNKEDWISFGRB-JOJJHKDMSA-N	148.205	0.735	0	40	ACAB	
C[C@H]1C[C@@H](N)C[C@@H](C)O1	106166382	KFHJTIAGNFALSH-ZMONIFLSSA-N	129.203	0.901	0	40	ACAB	
O=C1CC(=O)C2(CCC2)CN1	113809495	OEWQUGOOTSUQIS-UHFFFAOYSA-N	153.181	0.246	0	40	ACAB	
COC[C@H](C)NC(=O)c1cnco1	224062907	YUNFYIPRBGYWJK-LURJTMIESA-N	184.195	0.439	0	40	ACAB	
Cc1ccc2nc(N)n(CCO)c2c1	226214700	IFDBXTVBUDLWRY-UHFFFAOYSA-N	191.234	0.919	0	40	ACAB	
Cc1c[nH]c2ncnc(CN)c12	238558002	OYKRCSYBWDLUSO-UHFFFAOYSA-N	162.196	0.725	0	40	ACAB	
COCCn1c(C)cc(O)c(N)c1=O	242750542	ZRGIMUAYANKDMV-UHFFFAOYSA-N	198.222	0.091	0	40	ACAB	
COc1c(C)c(C(C)=O)nn1C	256050608	FSRMYXSVHBBQOR-UHFFFAOYSA-N	168.196	0.940	0	40	ACAB	
Cc1noc([C@H]2C[C@H](F)CN2)n1	307059426	MPCPLUYCUPHVMZ-NTSWFWBYSA-N	171.175	0.751	0	40	ACAB	
CCn1nnnc1-c1cncc(O)c1	685938175	LLZANCMTOBDGAS-UHFFFAOYSA-N	191.194	0.461	0	40	ACAB	
COC(=O)CCCCS(=O)(=O)O	1772715197	VOSNMQPTCGVFFQ-UHFFFAOYSA-N	196.224	0.218	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](C(=O)O)OC1	1857793556	NCMWBYXFGMBCCU-PHDIDXHHSA-N	188.179	0.039	0	40	ACAB	
COCCCN(C)C	2565133	VIVLBCLZNBHPGE-UHFFFAOYSA-N	117.192	0.585	0	40	ACAB	
CC(=O)CC(=O)NCC(C)C	3163264	YGMCNSNOHVPULE-UHFFFAOYSA-N	157.213	0.738	0	40	ACAB	
C[C@@H](NN)c1ccc2c(c1)OCCO2	19391280	ZHDNTHXWWWXNLD-SSDOTTSWSA-N	194.234	0.982	0	40	ACAB	
Cc1nccc([C@@H]2CCNC2)n1	19686570	RKMRZRYZJSRHBK-MRVPVSSYSA-N	163.224	0.862	0	40	ACAB	
N[C@@H]1C[C@H]1C1CCOCC1	23918791	NCIXPZLRUSGIQE-JGVFFNPUSA-N	141.214	0.760	0	40	ACAB	
O[C@@H]1CCN[C@H](C(F)F)C1	33961421	JLZHUSBWIYPJCA-UHNVWZDZSA-N	151.156	0.364	0	40	ACAB	
NC[C@H]1CCCS1	34614719	FLHFMMKGHUKQHI-RXMQYKEDSA-N	117.217	0.841	0	40	ACAB	in-vitro
Cc1cccnc1NC(=O)[C@@H](C)N	42238511	ROCCVOGJWLBQOP-SSDOTTSWSA-N	179.223	0.676	0	40	ACAB	
COC(=O)[C@@H](C)NC(=O)NC(C)C	42337754	FNOAQVABUIHFIF-ZCFIWIBFSA-N	188.227	0.256	0	40	ACAB	
O=C(O)c1c[nH]c2c(=O)[nH]ccc12	44713174	DQWAJFZLENIDQE-UHFFFAOYSA-N	178.147	0.554	0	40	ACAB	
CCCS(=O)(=O)N1CCOCC1	45929366	OATXOVAHELKHRE-UHFFFAOYSA-N	193.268	0.058	0	40	ACAB	
CCC[C@@]1(C)NCCNC1=O	45951744	CAKPCPMHYREPAY-MRVPVSSYSA-N	156.229	0.265	0	40	ACAB	in-vitro
CCCn1cc(CN)nn1	50224555	LUXLFSWSHAECCA-UHFFFAOYSA-N	140.190	0.147	0	40	ACAB	
CNC(=O)COc1cc(C)cc(N)c1	62702003	VKDYZLWHQHOLLS-UHFFFAOYSA-N	194.234	0.702	0	40	ACAB	
CCC[C@H]1CN(CCN)CCO1	72220370	FXLHGTRESGLPRR-VIFPVBQESA-N	172.272	0.446	0	40	ACAB	
COC(=O)[C@@H]1CNCC1(C)C	74942144	MYLAORHZWOJMEJ-LURJTMIESA-N	157.213	0.405	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@H]1C1CC1	75421794	RAWMWGSXINGQNJ-RQJHMYQMSA-N	155.197	0.459	0	40	ACAB	
Oc1ccc2ncncc2n1	76494902	INBADQJDIAEMCC-UHFFFAOYSA-N	147.137	0.730	0	40	ACAB	
Cc1ccc(CCN)[nH]1	78405670	YEDBINFTIHWNHO-UHFFFAOYSA-N	124.187	0.824	0	40	ACAB	
O=C(O)C[C@@H]1CCCC(=O)N1	82406092	GQAFTUMTSHDPRD-YFKPBYRVSA-N	157.169	0.130	0	40	ACAB	in-vitro
CNCc1cccn(C)c1=O	82662649	ZNHAFUOBTPUEQZ-UHFFFAOYSA-N	152.197	0.105	0	40	ACAB	
OCCn1ccnc1-c1cccnc1	82736638	BGLCTTOLDYBKJU-UHFFFAOYSA-N	189.218	0.937	0	40	ACAB	
Cn1nccc1[C@@H](O)C1CCNCC1	87650318	RSTXDYWIDMAHHE-JTQLQIEISA-N	195.266	0.453	0	40	ACAB	in-vitro
C[S@@](=O)C(F)(F)C(=O)O	88099806	LMVRTHDISWIRQP-VIFPVBQESA-N	158.125	0.042	0	40	ACAB	
CO[C@H]1CO[C@@]2(CCNC2)C1	96219933	AXROCBPZTIBPCS-SFYZADRCSA-N	157.213	0.154	0	40	ACAB	
CCc1noc([C@@H]2C[C@@H](O)CN2)n1	98213705	CWEGJDPWSAGFTA-RITPCOANSA-N	183.211	0.027	0	40	ACAB	
O[C@H]1[C@H]2CC[C@@H](C2)[C@H]1O	100019763	HNMVZUWXQLASRL-ZTYPAOSTSA-N	128.171	0.138	0	40	ACAB	
NC1C[C@@H]2CC[C@@H](C1)C2O	103698003	OQEQDEPUUVCWCA-LHZZQDSXSA-N	141.214	0.495	0	40	ACAB	
O=C1NCC2(C[C@@H]3CC[C@H](C2)N3)O1	204067303	ZCFSFLIMHZVHER-AVSFMBPQSA-N	182.223	0.379	0	40	ACAB	
O=c1[nH][nH]c2c1[C@@H]1CCC[C@](O)(C2)C1	217618547	IYSDURCGAGUCMM-LHLIQPBNSA-N	194.234	0.648	0	40	ACAB	
NC1=C2NC=CN2CC=C1	228911769	RXHGARNKAAUQMI-UHFFFAOYSA-N	135.170	0.060	0	40	ACAB	
C[C@H]1CN(C(=N)CO)C[C@H](C)O1	252515368	IZQPMRVWZGEVDR-BQBZGAKWSA-N	172.228	0.065	0	40	ACAB	
CNC(=O)OCCc1nccn1C	387416	QMTDLLHNYSWGPX-UHFFFAOYSA-N	183.211	0.319	0	40	ACAB	
O=CNc1ncccn1	393958	ANCSTOBSCOWSPF-UHFFFAOYSA-N	123.115	0.045	0	40	ACAB	in-vitro
O=C1NN[C@@H]2CCCC[C@H]2O1	1563078	CWAXWNITFMJFSY-PHDIDXHHSA-N	156.185	0.542	0	40	ACAB	
Cn1nccc1-c1nnc(S)n1C	2521310	FLKZFVRSDRABSC-UHFFFAOYSA-N	195.251	0.504	0	40	ACAB	
CNC(=O)[C@@H]1CNc2ccccc2O1	3888884	FRXGPQDQIXIIBG-VIFPVBQESA-N	192.218	0.606	0	40	ACAB	in-vitro
C[C@@H]1CC[C@@H](CO)O1	5211472	PCZHHBOJPSQUNS-RITPCOANSA-N	116.160	0.546	0	40	ACAB	
O[C@H]1COc2ccccc2O1	5517652	XPLAHBQULJNNLX-MRVPVSSYSA-N	152.149	0.776	0	40	ACAB	
CC(C)(C)[C@@](C)(O)CN	5714686	YZEIOPWSQISDKR-ZETCQYMHSA-N	131.219	0.742	0	40	ACAB	
CCCSCC[C@@H](N)C(=O)O	5785338	MFCVASZUOWEOHT-ZCFIWIBFSA-N	177.269	0.932	0	40	ACAB	
C[C@@H](O)[C@@H](O)c1ccc(O)cc1	14504429	PIYCCGIPUXJHIW-HZGVNTEJSA-N	168.192	0.806	0	40	ACAB	biogenic,in-vitro
O=C(O)C[C@H]1COC(=O)C1	14724381	OLUFKMOMLQRPFO-SCSAIBSYSA-N	144.126	0.024	0	40	ACAB	in-vitro
O[C@H](C1CC1)[C@@H]1CCCCN1	17764514	HOHADNTXVGGXEE-DTWKUNHWSA-N	155.241	0.899	0	40	ACAB	
CC(=O)N[C@H]1CCC[C@@H](N)C1	19421952	KRARJZJDZKLDTA-SFYZADRCSA-N	156.229	0.392	0	40	ACAB	
CCc1nn[nH]c1C(=O)O	34113136	LBPNPBMTBNCWJS-UHFFFAOYSA-N	141.130	0.065	0	40	ACAB	
C[C@]1(C(N)=O)CCCCN1	39064154	UJJZRIQSYSSYFS-SSDOTTSWSA-N	142.202	0.004	0	40	ACAB	in-vitro
O[C@H]1CCN(C2CC2)C1	39077619	DHYKCSGCXKYSJG-ZETCQYMHSA-N	127.187	0.215	0	40	ACAB	
O=C(O)C[C@H]1CCC[C@H]1O	39275661	WWGSGBFRODAXAP-PHDIDXHHSA-N	144.170	0.622	0	40	ACAB	
CC1(C)CCCN1CCN	39321249	ZSHAGSDVWLLMSY-UHFFFAOYSA-N	142.246	0.820	0	40	ACAB	
C[C@H]1CNCCN1C1CC1	41166921	CMWWWZDHOHKRPR-ZETCQYMHSA-N	140.230	0.443	0	40	ACAB	
O=C(NC1CC1)c1ccc[n+]([O-])c1	46085425	BDRUKDZNKWUWRB-UHFFFAOYSA-N	178.191	0.212	0	40	ACAB	
CCc1cc(N)c(OC)c(C(N)=O)c1	57339215	HQMILTQVBRBPLK-UHFFFAOYSA-N	194.234	0.939	0	40	ACAB	
CNCC1CCN(C[C@@H](C)O)CC1	63166245	GCXNFWJZMDDBJD-SECBINFHSA-N	186.299	0.299	0	40	ACAB	in-vitro
O=C(O)[C@H]1COc2ccccc2N1	71478302	XJOVYLOTGICYMO-SSDOTTSWSA-N	179.175	0.944	0	40	ACAB	
CN(C)[C@@H](C(N)=O)c1ccsc1	72427542	ZAVHNCRIONKXKG-SSDOTTSWSA-N	184.264	0.836	0	40	ACAB	
COC(=O)CC(=O)[C@H]1CCCOC1	75086365	QXCDVSJBZQWUQF-ZETCQYMHSA-N	186.207	0.545	0	40	ACAB	
CC(=O)N(C(C)C)[C@@H](C)C(=O)O	77265218	PQTBHGLYALPRQC-LURJTMIESA-N	173.212	0.716	0	40	ACAB	
C[C@@H]1CCC[C@@H]1NN	78720763	AUXYZULIPRFUGF-RITPCOANSA-N	114.192	0.638	0	40	ACAB	
O=C(O)[C@H]1C[C@]12CCOC2	84238855	JFLODICQTNGUOG-VDTYLAMSSA-N	142.154	0.498	0	40	ACAB	in-vitro
N[C@@]1(C(=O)O)CC12CCCC2	84238898	AGMLJNONHUPFPA-MRVPVSSYSA-N	155.197	0.733	0	40	ACAB	
CCN1CCC[C@H]1CNC	90225623	GIMRAHPLZCMZKC-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	in-vitro
O=C(O)[C@H]1NC[C@H]2CCC[C@@H]21	90677718	KWRNCAUXSJOYQO-VQVTYTSYSA-N	155.197	0.459	0	40	ACAB	
CCn1ccc([C@H](O)CCN)n1	96524385	HMATUIUVIRDPRM-MRVPVSSYSA-N	169.228	0.285	0	40	ACAB	
NC(=O)C[C@@H]1CCCCC1=O	98213560	FCXUHNXCRQESCP-LURJTMIESA-N	155.197	0.621	0	40	ACAB	
C[C@H](F)N1CCNCC1	104699683	BCSPLDVUOGUOLP-ZCFIWIBFSA-N	132.182	0.207	0	40	ACAB	
COC1(C(=O)O)CC1	104706455	HPOWDCXQUZLJRQ-UHFFFAOYSA-N	116.116	0.250	0	40	ACAB	in-vitro
C[C@@]1(C(F)(F)F)CNCCO1	108287714	UCUUZMZEDAAOPY-YFKPBYRVSA-N	169.146	0.927	0	40	ACAB	in-vitro
COC(=O)c1cc(N)c(O)c(F)c1	114518274	KYTVVUUVWYOMSV-UHFFFAOYSA-N	185.154	0.900	0	40	ACAB	
Cc1ccc([S@@](=O)O)nc1	202256334	LJCQNZDBMLHJDE-UHFFFAOYSA-N	157.194	0.971	0	40	ACAB	
CC(C)[C@H]1OCCO[C@@H]1C(=O)O	217697159	AELMDNWWHYABKB-RQJHMYQMSA-N	174.196	0.511	0	40	ACAB	
C[C@@]12CC(=O)C[C@@H](C1)C(=O)N2	225797799	WPINBECUUSCHDY-XNCJUZBTSA-N	153.181	0.244	0	40	ACAB	
NC[C@@H]1[C@H]2CC[C@H]1[C@H](O)C2	242750499	ZOWGYSSQUAALKE-LXGUWJNJSA-N	141.214	0.352	0	40	ACAB	
Cc1cc2c(nc1C)NC(=O)[C@@H](N)C2	252478520	AOURSDADWOQXBX-QMMMGPOBSA-N	191.234	0.520	0	40	ACAB	
CO[C@@H](C)COC[C@H](C)O	2019639	FOLPKOWCPVGUCA-BQBZGAKWSA-N	148.202	0.419	0	40	ACAB	in-vitro
C[C@]12CC[C@H](C[C@@H]1O)[C@@H]2C(=O)O	5046235	BCFLFBCMRFNNSK-AYHNYZOXSA-N	170.208	0.868	0	40	ACAB	
c1nncs1	6119328	MBIZXFATKUQOOA-UHFFFAOYSA-N	86.119	0.538	0	40	ACAB	in-vitro
CNCC(=O)Nc1ncc(C)s1	19476293	INBQGTYKPYRGDE-UHFFFAOYSA-N	185.252	0.609	0	40	ACAB	
O=c1[nH]c2c(O)cccc2c(=O)o1	21982304	HPWPCQMYWTVJHM-UHFFFAOYSA-N	179.131	0.187	0	40	ACAB	
S=C1NCNc2nc[nH]c21	34176100	YRFFJFKPYCRKMP-UHFFFAOYSA-N	154.198	0.058	0	40	ACAB	
O=c1[nH]c(O)ccc1Cl	34214256	GPWUYKPIDBYTPT-UHFFFAOYSA-N	145.545	0.734	0	40	ACAB	
CC(C)(CO)Nc1ncccc1N	35600061	SGIICYSMLCSAFI-UHFFFAOYSA-N	181.239	0.847	0	40	ACAB	
CCC[C@@H](N)C(=O)N1CCCC1	36872555	ROUVLYJZTLNDBR-MRVPVSSYSA-N	170.256	0.736	0	40	ACAB	
O=C(O)[C@@H]1C[C@H](C(F)(F)F)C(=O)N1	38251753	HIHWPMLRFOIGRG-HRFVKAFMSA-N	197.112	0.138	0	40	ACAB	
COC(=O)[C@H]1C[C@H]1C(C)=O	39087388	MSCQZOISCXMNDV-WDSKDSINSA-N	142.154	0.385	0	40	ACAB	in-vitro
CCOC(=O)[C@]1(C)CCC1=O	39087999	KKHJVVQIAWRCQC-MRVPVSSYSA-N	156.181	0.919	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H](F)C1	39088289	ABCIBAVERQIFAT-CRCLSJGQSA-N	147.149	0.019	0	40	ACAB	
COc1ccnc(OC)c1C(=O)O	40488475	PFDYTDIXLXCQLK-UHFFFAOYSA-N	183.163	0.797	0	40	ACAB	
CC[C@@H](N)[C@H](O)C(F)(F)F	43384950	GWSYPURAMKENMH-DMTCNVIQSA-N	157.135	0.647	0	40	ACAB	in-vitro
CS(=O)(=O)[C@@H]1CCCC[C@H]1N	47843851	MBOUYTIVZNSOKX-RNFRBKRXSA-N	177.269	0.301	0	40	ACAB	
CC(C)[C@@H](N)[C@@H](N)C(F)(F)F	47845201	MLZFTSAIBWLDIQ-RFZPGFLSSA-N	170.178	0.859	0	40	ACAB	
N[C@@H]1CCN(C(=O)c2ccccn2)C1	50228611	GOJYQFWQFJESHS-MRVPVSSYSA-N	191.234	0.255	0	40	ACAB	in-vitro
COC[C@@]1(C)C[C@@H]1C(=O)O	53199847	YELWCRMHWBRNHR-IYSWYEEDSA-N	144.170	0.744	0	40	ACAB	
CN(CCN)CC1CCC1	61453666	AEUQYOVFDIYZAZ-UHFFFAOYSA-N	142.246	0.677	0	40	ACAB	
Cc1cnn(C[C@@H]2CNCCO2)c1	62150956	HWQFITQMUYFYKG-VIFPVBQESA-N	181.239	0.180	0	40	ACAB	in-vitro
CCCNCc1ccn(C)n1	70621307	WTFMXTQZVBSLCD-UHFFFAOYSA-N	153.229	0.920	0	40	ACAB	
COC(=O)c1c(N)cncc1OC	75575850	HXVFZNRTQYCZQV-UHFFFAOYSA-N	182.179	0.459	0	40	ACAB	in-vitro
CN1CCC[C@@H](N(CCO)C2CC2)C1	79406113	WPJZGKOVTOFFEM-LLVKDONJSA-N	198.310	0.537	0	40	ACAB	
Nc1cc(O[C@@H]2CCCNC2)ncn1	79439368	PUUPHTKTSDQPBL-SSDOTTSWSA-N	194.238	0.190	0	40	ACAB	
NCc1nc2ccncc2o1	82408668	OCHRBUMCEQTZSN-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
Cc1oncc1CCN	82411407	DUMQMTCCFYLBSK-UHFFFAOYSA-N	126.159	0.484	0	40	ACAB	
NCc1cccc2c1OCC(=O)N2	82870263	UTEIBZWEKRPTQM-UHFFFAOYSA-N	178.191	0.476	0	40	ACAB	
O=C(O)[C@@H]1CCOCC1(F)F	84239519	GPLIATFXEYJWET-BYPYZUCNSA-N	166.123	0.743	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@H]1[C@@H](O)C2	100309580	HFIRAHKXIVJIBZ-HXFLIBJXSA-N	184.235	0.957	0	40	ACAB	
CN(C)C(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2	103697526	LABKFAMZIOXOAP-BIIVOSGPSA-N	181.235	0.690	0	40	ACAB	
Nc1ncc2cncnc2n1	104653514	XMNVBOSLZWOYFC-UHFFFAOYSA-N	147.141	0.002	0	40	ACAB	
CCS(=O)(=O)[C@H]1CC[C@H](CO)C1	217950799	QTDDWUXYALPQMO-YUMQZZPRSA-N	192.280	0.582	0	40	ACAB	
O=C1CNC(=O)N1[C@@H]1CCSC1	226053147	FTBMUPMVCANDNQ-RXMQYKEDSA-N	186.236	0.044	0	40	ACAB	
COCCCNC1CSC1	306283528	IXITYZKZTXTEFF-UHFFFAOYSA-N	161.270	0.728	0	40	ACAB	
O=C(NC1CCC1)c1ccno1	306566559	ZVEWCUHHCXBFEI-UHFFFAOYSA-N	166.180	0.957	0	40	ACAB	
CC(=O)N(C)[C@@H]1CCC[C@@H]1O	585298652	YTGHUHKPKQHNPQ-SFYZADRCSA-N	157.213	0.378	0	40	ACAB	
C[C@@H](NC(=O)c1cccs1)C(=O)O	187618	WJCDNMHHSJZLOQ-RXMQYKEDSA-N	199.231	0.951	0	40	ACAB	
C[C@@H]1CC(=O)Nc2nonc2N1	1424737	NWFSKEHBGXYVIR-GSVOUGTGSA-N	168.156	0.212	0	40	ACAB	
COCc1cnc(C)nc1N	3133995	NQHSRVYHHWWPCZ-UHFFFAOYSA-N	153.185	0.514	0	40	ACAB	
O=C(NC1CC1)C1=COCCO1	3241729	GEFXCWOSHWXWKK-UHFFFAOYSA-N	169.180	0.153	0	40	ACAB	
N[C@@H]1C[C@H]2[C@@H]3CC[C@H]2[C@H]1C3=O	5600505	HUAAGURWVZVVBH-OZRXBMAMSA-N	151.209	0.559	0	40	ACAB	
CC(C)C(=O)NCCC(=O)O	11891611	RLKJCGBSXJCYIQ-UHFFFAOYSA-N	159.185	0.233	0	40	ACAB	biogenic
CC(C)(C)N1C[C@@H](CO)CC1=O	11893404	PNKQVVLPNVNTFP-ZETCQYMHSA-N	171.240	0.626	0	40	ACAB	
Nc1c(C(=O)O)[nH]c(O)nc1=S	16958874	MISAIYIETZIGKR-UHFFFAOYSA-N	187.180	0.125	0	40	ACAB	
CCCOC(=O)C(C)=O	32161587	ILPVOWZUBFRIAX-UHFFFAOYSA-N	130.143	0.529	0	40	ACAB	
CC(=O)N[C@@H](C)c1cnn(C)c1	32611691	ONZFLNOBRWOCOV-LURJTMIESA-N	167.212	0.617	0	40	ACAB	
CC[C@H](C)[C@@H](NC(C)=O)C(=O)NC	34173459	VFPIEHZHPRLCOB-POYBYMJQSA-N	186.255	0.283	0	40	ACAB	
CCN(C)c1ccc(CN)cn1	37078073	RCZWLGMQBBZOOT-UHFFFAOYSA-N	165.240	0.996	0	40	ACAB	
COCCCN1CCCNCC1	37753353	BUTYSDZRDMSIAZ-UHFFFAOYSA-N	172.272	0.318	0	40	ACAB	in-vitro
CN(CC(F)F)C1CCNCC1	37756359	SDFZMUXHVPBLHM-UHFFFAOYSA-N	178.226	0.935	0	40	ACAB	in-vitro
O=C1CC[C@@H](CO)C1	39115642	ZUDJASYMJNCZKF-RXMQYKEDSA-N	114.144	0.348	0	40	ACAB	
CN1C[C@H]2C[C@H]2C1	39200144	OBAXRSXTJUNZRQ-OLQVQODUSA-N	97.161	0.568	0	40	ACAB	
C[C@@]1(C(=O)O)CCC(=O)C1	39399445	DSYSJIYHGXBBFE-SSDOTTSWSA-N	142.154	0.830	0	40	ACAB	
Cn1cc(CNC2CC2)nn1	54858324	COBJBBVQXYDCJU-UHFFFAOYSA-N	152.201	0.067	0	40	ACAB	
CC[C@H](N)CN1C(=O)NC(C)(C)C1=O	57846418	GKYGBHWSWLOHNY-LURJTMIESA-N	199.254	0.054	0	40	ACAB	in-vitro
Cn1c(CO)cnc1Br	64033485	PZILGIABAGMOHI-UHFFFAOYSA-N	191.028	0.675	0	40	ACAB	
O=C(O)[C@H]1COCCC1(F)F	76595313	MBNRUHXULBVZTI-SCSAIBSYSA-N	166.123	0.743	0	40	ACAB	
CC[C@@H](CN)S(=O)(=O)CC	82790048	KRYNYICGYDRBNW-LURJTMIESA-N	165.258	0.158	0	40	ACAB	
NC[C@H]1CC12CC2	82828781	ZCVJMMXCYUHRKP-RXMQYKEDSA-N	97.161	0.745	0	40	ACAB	
C[C@@]1(c2cnccn2)CNC(=O)C1	85133585	GYSPJOUVBLASAV-VIFPVBQESA-N	177.207	0.254	0	40	ACAB	
CCOC1CC(=O)C1	85504493	LVHZHHKPKYYHKS-UHFFFAOYSA-N	114.144	0.754	0	40	ACAB	in-vitro
Cc1nc(Cc2nnn[nH]2)sc1C	87391617	QQBVDUXEWMHLDL-UHFFFAOYSA-N	195.251	0.864	0	40	ACAB	
COc1cc2c(cc1F)C(=O)C(=O)N2	95883780	QKNSRDZWCQCKQV-UHFFFAOYSA-N	195.149	0.969	0	40	ACAB	in-vitro
NC[C@H]1CCCCn2cnnc21	96509924	AQMKHHMBFZETQI-SSDOTTSWSA-N	166.228	0.504	0	40	ACAB	
O=C(C[C@@H]1CCCCN1)NC1CC1	96510323	PFUXSTYMAFVAQI-VIFPVBQESA-N	182.267	0.797	0	40	ACAB	
NN[C@@H]1CCCc2cccnc21	104564580	DWZZFZGWKBMQBB-MRVPVSSYSA-N	163.224	0.922	0	40	ACAB	
C[C@H]1C[C@](C)(O)CCN1	107114859	DSSNRINCDHFRRK-NKWVEPMBSA-N	129.203	0.509	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCNCC1(F)F	107266949	UNPMSCOAQYZIJX-RXMQYKEDSA-N	179.166	0.404	0	40	ACAB	
Cc1cc(F)cnc1N(C)N	199546323	YSCWXNHOISIXBY-UHFFFAOYSA-N	155.176	0.839	0	40	ACAB	
C[C@H]1CCCN(C(=N)CO)C1	218745252	LJDVTAICIPSWMW-ZETCQYMHSA-N	156.229	0.688	0	40	ACAB	
N[C@@H]1CC[C@H]2C[C@@H]3CCCN2[C@@H]31	225801575	RBUXTMJYUYFALP-QEYWKRMJSA-N	166.268	0.960	0	40	ACAB	
N[C@@H]1CCC[C@H]2NC(=O)CC[C@H]12	252515415	JREXCPONFPXSTI-BWZBUEFSSA-N	168.240	0.392	0	40	ACAB	
Cc1cnn(C)c1NN	306196464	KIFIJSWFUHRZGD-UHFFFAOYSA-N	126.163	0.014	0	40	ACAB	
C[C@]12CN[C@H](CO1)C2	307364911	KTOFHEUDKAGWSE-WDSKDSINSA-N	113.160	0.137	0	40	ACAB	
Cn1ncc(-c2nnc(N)s2)c1F	408717470	BOWVITGRCRCGCT-UHFFFAOYSA-N	199.214	0.660	0	40	ACAB	
CNC(=O)c1cn(C2CCC2)nn1	648713058	DUXVVGKFLYQMAS-UHFFFAOYSA-N	180.211	0.363	0	40	ACAB	
CNCC(C)CNC	394171	GDJIVWPKHAWKIO-UHFFFAOYSA-N	116.208	0.061	0	40	ACAB	
Cc1c(Br)nnn1C	1417922	TYLRPDYYHMFCFT-UHFFFAOYSA-N	176.017	0.886	0	40	ACAB	in-vitro
CC(=O)O[C@H](C)C(=O)N(C)C	1712684	REUPEIPRASIZOF-RXMQYKEDSA-N	159.185	0.026	0	40	ACAB	
CCOC(=O)[C@@H]1CC(C)(C)OC1=O	1716484	ZBLCRMTYDQGIOK-LURJTMIESA-N	186.207	0.891	0	40	ACAB	
Cc1noc(C)c1CON	1722747	LRAAGTPHMNJDIF-UHFFFAOYSA-N	142.158	0.682	0	40	ACAB	
NNc1nc2sccc2c(=O)[nH]1	4025132	OFRABEQBPYRUPN-UHFFFAOYSA-N	182.208	0.270	0	40	ACAB	
N[C@@H]1Cc2cc(O)ccc2C1=O	4416816	PYOMFIGHYXHKLD-MRVPVSSYSA-N	163.176	0.458	0	40	ACAB	
O=C1C[C@H](O)Cc2cc(O)cc(O)c21	5510929	RTWVXIIKUFSDJB-SSDOTTSWSA-N	194.186	0.588	0	40	ACAB	in-vitro
OCc1ccc(O)c(CO)c1	5784593	HOPGWDUYWPMYFB-UHFFFAOYSA-N	154.165	0.377	0	40	ACAB	
CC[C@@H](C)NCCO	5922287	YTVUVYDVQNALCM-ZCFIWIBFSA-N	117.192	0.367	0	40	ACAB	
COCc1cc(=O)[nH]c(C)n1	8729724	FQJBACRSCZJCMD-UHFFFAOYSA-N	154.169	0.225	0	40	ACAB	in-vitro
Nc1ccc2cnn(CC(=O)O)c2c1	11757215	KLJDJJVTCUIKDT-UHFFFAOYSA-N	191.190	0.703	0	40	ACAB	
O=C1CCN(C[C@H]2CCCO2)CC1	19507515	CMKOZWRIBGEIOD-SNVBAGLBSA-N	183.251	0.830	0	40	ACAB	
Nc1ncnc2ccncc12	20981115	GTLNHEXHXYAMKA-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	
Cc1ccoc1C(=N)N	26898055	YLEPZNZDBNPVQS-UHFFFAOYSA-N	124.143	0.872	0	40	ACAB	in-vitro
NC[C@H](O)C1CCC1	28220126	HYTCCTDRNKQPGP-LURJTMIESA-N	115.176	0.106	0	40	ACAB	
CC(C)(C)C[C@H](O)C(=O)O	34016778	OPBFFNZNNJKRCS-YFKPBYRVSA-N	146.186	0.868	0	40	ACAB	in-vitro
CC[C@@](C)(CO)NC	38120960	FMNCPRRHOHJMAG-LURJTMIESA-N	117.192	0.367	0	40	ACAB	
CCC(CC)N1C[C@@H](C(N)=O)CC1=O	40455985	ZRJKPQDKSGATOX-ZETCQYMHSA-N	198.266	0.509	0	40	ACAB	
Cc1nc(C)n2c(=O)[nH]nc2c1C	45955783	OHCAAMLDFQYWFP-UHFFFAOYSA-N	178.195	0.343	0	40	ACAB	
NCCNCCN1CCCCCC1	49474821	MIWYRODJVLGMCR-UHFFFAOYSA-N	185.315	0.411	0	40	ACAB	
Cn1cncc1CCC(=O)O	57349087	JIEZRPMOTVXGNE-UHFFFAOYSA-N	154.169	0.437	0	40	ACAB	in-vitro
COC[C@@H](C)NC(=O)c1ccccn1	58390847	OSBSYWNJZLDIED-MRVPVSSYSA-N	194.234	0.846	0	40	ACAB	
C[C@H]1CNCCCN1C	62566222	ZEWCWIZCJWSJFN-ZETCQYMHSA-N	128.219	0.300	0	40	ACAB	
COC(=O)CCCc1nc(C)no1	78413908	NPGCTGVUEYGACY-UHFFFAOYSA-N	184.195	0.874	0	40	ACAB	
Cc1cncn1CCCN	82164129	ORGYIMPJXDYEJQ-UHFFFAOYSA-N	139.202	0.540	0	40	ACAB	in-vitro
CC(=O)[C@@H]1CCN(C)C1	82836182	ZEHJXVVABQHKFW-SSDOTTSWSA-N	127.187	0.527	0	40	ACAB	
N[C@@]1(CC(=O)O)CCSC1	83269446	QFQRTMYPJYTBKO-ZCFIWIBFSA-N	161.226	0.296	0	40	ACAB	in-vitro
OC[C@H]1CCO[C@@H]1C1CC1	86250924	AVQKYVFFDUOAQN-HTQZYQBOSA-N	142.198	0.794	0	40	ACAB	
COC(=O)[C@]12CCC[C@H]1CNC2	95348057	HFQYLMMYIGSJBU-CBAPKCEASA-N	169.224	0.549	0	40	ACAB	
COc1cc(C(=O)O)cc(F)n1	95761214	YSBXOAFYHPUJCH-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	
FC(F)OC1CCNCC1	95884081	MUPQNDRRTPPWCW-UHFFFAOYSA-N	151.156	0.978	0	40	ACAB	in-vitro
CCOC(=O)C[C@@H]1CNC(=O)C1	98089642	DWBCCVXHLBWVGG-ZCFIWIBFSA-N	171.196	0.076	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2C[C@@H](O)[C@@H]1C2	100137006	CDWUOMPODCPJRS-MVIOUDGNSA-N	156.181	0.478	0	40	ACAB	
CN[C@@H]1CCN(C)C[C@@H]1C	101428950	RKKFHLLWOCTYCM-JGVFFNPUSA-N	142.246	0.546	0	40	ACAB	in-vitro
NN[C@H]1CCCc2ncccc21	104565760	BOONFLXOAARKKJ-VIFPVBQESA-N	163.224	0.922	0	40	ACAB	
COC(=O)c1ccc(C)n(C)c1=O	149707325	VZNOBKUONZMASH-UHFFFAOYSA-N	181.191	0.480	0	40	ACAB	
C[C@H](O)[C@@H]1[C@@H](C)N[C@@H](C(=O)O)[C@@H]1C	225467662	OUGUROIBXKNTGI-QQGCVABSSA-N	187.239	0.064	0	40	ACAB	
O=C1Nc2ncncc2C1(F)F	238672326	HSKAJHFUWPMFKC-UHFFFAOYSA-N	171.106	0.521	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@H]1[C@@H](O)C2	256415712	FSWMYDDUPQVNGA-ZTYPAOSTSA-N	127.187	0.105	0	40	ACAB	
Cn1nc(N)cc1COC(F)F	408716420	MTTJPGWARFUNIO-UHFFFAOYSA-N	177.154	0.742	0	40	ACAB	
O[C@H]1CC[C@H]1NCc1ccccn1	585297577	GXCSHIJOMJADFT-ZJUUUORDSA-N	178.235	0.695	0	40	ACAB	
NCc1ccoc1C(=O)O	111452	BJDBDPLJQFTEKJ-UHFFFAOYSA-N	141.126	0.437	0	40	ACAB	
CC(=O)N1CC(C)=CC1=O	157677	AINPDQRRTXHBAY-UHFFFAOYSA-N	139.154	0.321	0	40	ACAB	
Nc1nccc(C2CC2)n1	2802839	WSRWIOBLJDEDRM-UHFFFAOYSA-N	135.170	0.936	0	40	ACAB	in-vitro
Cc1ccsc1C(=O)OCC(N)=O	3270440	LAGYDRPIGVPGSI-UHFFFAOYSA-N	199.231	0.699	0	40	ACAB	
Cc1ccc(=O)c(O)c(O)c1	3851562	LTYPWDAORXWBGR-UHFFFAOYSA-N	152.149	0.766	0	40	ACAB	
C[C@@]1(O)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2[C@@H]1O	4085775	IFPNLJNFJQPXDA-QFLRJNDWSA-N	180.247	0.940	0	40	ACAB	
CCOC(=O)C1=NN=C(C)C1	4269151	JHNRVPCZFQFINQ-UHFFFAOYSA-N	154.169	0.770	0	40	ACAB	
C[C@@H](Nc1cccnc1)C(=O)O	5141673	WTKYBFQVZPCGAO-ZCFIWIBFSA-N	166.180	0.967	0	40	ACAB	
CC[C@H]1CCC(=O)NC1=O	5766410	SZQUNAOZNFKTHM-YFKPBYRVSA-N	141.170	0.449	0	40	ACAB	
CCNC(=S)NC(C)C	13818707	XABLWQGBNZDQKL-UHFFFAOYSA-N	146.259	0.879	0	40	ACAB	
NCCCC(=O)NC[C@@H]1CCCO1	19433258	YWODCAZSYGVXAF-QMMMGPOBSA-N	186.255	0.021	0	40	ACAB	
Cc1c(C(=O)O)nnc2ccnn12	32220936	QAZXHJHDXYQJNA-UHFFFAOYSA-N	178.151	0.131	0	40	ACAB	
C[C@](N)(CO)C1CC1	38124544	WDHUVSBQEHYCBZ-LURJTMIESA-N	115.176	0.106	0	40	ACAB	in-vitro
COCCc1nsc(N)n1	42436340	YKWSFCTTYMFLLV-UHFFFAOYSA-N	159.214	0.309	0	40	ACAB	
COc1c(CO)cnc(CO)c1C	44136234	CMWLUTITIFTTKX-UHFFFAOYSA-N	183.207	0.383	0	40	ACAB	in-vitro
COCc1nnc([C@@H](C)N)o1	50284275	JDRLZVMHKIKAIQ-SCSAIBSYSA-N	157.173	0.236	0	40	ACAB	
Cc1nc(C2CCNCC2)n(C)n1	54499340	ICLLREJPCQZMEQ-UHFFFAOYSA-N	180.255	0.591	0	40	ACAB	
O=C(O)Cc1nnc2n1CCCC2	57354427	SBZJVMFAELJFTG-UHFFFAOYSA-N	181.195	0.242	0	40	ACAB	
CC(C)C[C@@H](O)[C@H](C)N	57935239	AJGWEVDJSFFEDY-NKWVEPMBSA-N	131.219	0.741	0	40	ACAB	
CN(C)C(=N)c1cccnc1	62995167	KLHBDFKDOYDPFU-UHFFFAOYSA-N	149.197	0.969	0	40	ACAB	
NC(=O)c1ccn(CC(F)F)n1	72209456	RJCVNWBNWNBKAP-UHFFFAOYSA-N	175.138	0.247	0	40	ACAB	
CCOC(=O)[C@H](CN)[C@@](C)(N)CC	72210418	HSXIOMZSZUIKPC-CBAPKCEASA-N	188.271	0.252	0	40	ACAB	
Cc1cc(N)ncc1C=O	72223072	WFLAYVXSHGCZDS-UHFFFAOYSA-N	136.154	0.785	0	40	ACAB	
NC(=O)c1nc2cc(N)ccc2o1	75847590	COVGNHJUKAMHSP-UHFFFAOYSA-N	177.163	0.509	0	40	ACAB	
CC(C)N(C)[C@H]1CCCN(CCN)C1	79419000	HYHOULFBXKZEMR-NSHDSACASA-N	199.342	0.750	0	40	ACAB	
CC(=O)N1CCC[C@@H]1CNC1CC1	79437462	TVHNNAVSFWINGD-SNVBAGLBSA-N	182.267	0.749	0	40	ACAB	
CCN1CCC(C(=N)N)CC1	79842876	BVHFYDXZBRQIEM-UHFFFAOYSA-N	155.245	0.654	0	40	ACAB	
C[C@@H](C(=O)O)C1(N)CC1	82411176	DIMQEDUDCFMHNP-BYPYZUCNSA-N	129.159	0.198	0	40	ACAB	
Cc1ccc2nnc(C(=O)O)n2c1	84303076	VZRUPXWFKLFYTP-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
NC[C@H](O)COCc1cccc(F)c1	95096234	JBQXCLPHRBZOBR-JTQLQIEISA-N	199.225	0.662	0	40	ACAB	
FC(F)[C@@H]1CNCCO1	95774697	BPZYLTBLBSNUNY-BYPYZUCNSA-N	137.129	0.240	0	40	ACAB	
Cc1nn(C)cc1SCC(=O)O	256052294	MTAIKOQEEAUXLX-UHFFFAOYSA-N	186.236	0.905	0	40	ACAB	
N[C@@H]1C=C[C@H](F)C1	710673401	HHJJICYCBZFXPJ-CRCLSJGQSA-N	101.124	0.612	0	40	ACAB	
CN1C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C[C@H]1[C@@H]2C3	950757565	VMINNTANJHRAAB-WXUMCUSRSA-N	195.218	0.184	0	40	ACAB	
COC(=O)/C=C/n1ccccc1=O	1720412	CSODALJKVKPDDQ-FNORWQNLSA-N	179.175	0.492	0	40	ACAB	
NC[C@@H]1CCC=CO1	2036281	VNMHHVDXXHZGDU-LURJTMIESA-N	113.160	0.638	0	40	ACAB	in-vitro
Cn1ccnc1C(N)=S	2546138	NHPINUWBFXVBKO-UHFFFAOYSA-N	141.199	0.054	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1SC(C)=NC1=O	3886725	VLGRJARYVGZODP-RXMQYKEDSA-N	187.220	0.610	0	40	ACAB	
C1CCN(Cc2nnn[nH]2)CC1	4744701	AHXGIVSYYDMAIB-UHFFFAOYSA-N	167.216	0.186	0	40	ACAB	
CCOC(=O)N1CCCC1=O	4778009	ZSUZUJSDKZPWHH-UHFFFAOYSA-N	157.169	0.765	0	40	ACAB	
CSc1nnc([C@@H]2CCCN2)n1C	5000490	OYYGTBRHLZMEHT-LURJTMIESA-N	198.295	0.962	0	40	ACAB	
CCSC1=N[C@H](C)C(=O)CN1	5467484	ISKMHTOCPNQUMX-RXMQYKEDSA-N	172.253	0.656	0	40	ACAB	
N=C(N)S/C=C/CSC(=N)N	5828101	AOUQQMCMGPCJIM-OWOJBTEDSA-N	190.297	0.753	0	40	ACAB	
CNC(=S)NC1CCC(O)CC1	16189333	JWYMYGVSGAHOQH-UHFFFAOYSA-N	188.296	0.384	0	40	ACAB	
Cn1cccc1CNCCO	16382571	FNBNCXPUARFACA-UHFFFAOYSA-N	154.213	0.107	0	40	ACAB	
COC(=O)[C@H]1CC[C@H]1C(=O)OC	17174238	WEPHXFVXUXMCLE-OLQVQODUSA-N	172.180	0.359	0	40	ACAB	
CCC(C)(C)NC(=O)COC	17673674	RYMGULSSFCCLJX-UHFFFAOYSA-N	159.229	0.938	0	40	ACAB	
NC[C@H]1CCN(CC2CC2)C1	19431199	JNJVLPZPLBFBLT-SECBINFHSA-N	154.257	0.677	0	40	ACAB	
NCCCc1cnoc1	20440007	ZEQVTBDBLVDQLG-UHFFFAOYSA-N	126.159	0.566	0	40	ACAB	
CC[C@H](C(=O)O)N1CCN(C)CC1	22122557	PXEAKXXKLRWSAI-MRVPVSSYSA-N	186.255	0.097	0	40	ACAB	
CCC[C@H](C(=O)O)N1CCOCC1	22122667	ALLFQXSKEPIVDG-MRVPVSSYSA-N	187.239	0.572	0	40	ACAB	
O=C(O)c1ccc(CO)c(O)c1	34185505	LUQAZOYFYBTSKU-UHFFFAOYSA-N	168.148	0.583	0	40	ACAB	
COC(=O)c1ccc(C)c[n+]1[O-]	34545737	SPFVTFLCOJWOKZ-UHFFFAOYSA-N	167.164	0.415	0	40	ACAB	in-vitro
O[C@H]1CNCCc2sccc21	35975661	DDPZHHCKZWIJJB-ZETCQYMHSA-N	169.249	0.927	0	40	ACAB	
NC[C@@H]1CCCC[C@H]1C(=O)O	39066682	XOISOAJGMXHXPL-NKWVEPMBSA-N	157.213	0.836	0	40	ACAB	
O=C(O)c1ccc2oc(O)nc2n1	39206620	QUJROUANPPZCHA-UHFFFAOYSA-N	180.119	0.627	0	40	ACAB	in-vitro
Cn1nccc1F	39234726	HRPGIUQCVKHIHK-UHFFFAOYSA-N	100.096	0.559	0	40	ACAB	
O=C1NC(=O)C2(CCCC2)O1	39318225	MEZFDLNHBQSENG-UHFFFAOYSA-N	155.153	0.566	0	40	ACAB	in-vitro
COC(=O)c1cccc2c1C(=O)NC2	40411061	XWWXOIXNLPEQDH-UHFFFAOYSA-N	191.186	0.717	0	40	ACAB	in-vitro
NC[C@@H](CC1CC1)C(=O)O	44196605	HIWSIHHFNBIFNB-ZCFIWIBFSA-N	143.186	0.446	0	40	ACAB	
O=C(O)[C@@]12CNC[C@]1(C(F)(F)F)C2	57218843	MGYCWFDCTCGUMV-PHDIDXHHSA-N	195.140	0.613	0	40	ACAB	
OCc1ccc2c(c1)CNC2	58235688	RNLBNPQIMFCASQ-UHFFFAOYSA-N	149.193	0.782	0	40	ACAB	in-vitro
Cc1nc([C@@H]2CCNC2)n[nH]1	62132662	UQWFVUXCVOHHLM-ZCFIWIBFSA-N	152.201	0.190	0	40	ACAB	
O=C1CC[C@@H]2[C@@H](O)c3ccoc3CN12	62702359	GGYSUOHHSLYSHY-XCBNKYQSSA-N	193.202	0.818	0	40	ACAB	
CS(=O)(=O)C(F)(F)F	73739163	ARUIMKUOHIINGI-UHFFFAOYSA-N	148.105	0.551	0	40	ACAB	in-vitro
CCCc1nnn(CCC(=O)O)n1	77270945	DFMYRKVGOGGXOK-UHFFFAOYSA-N	184.199	0.100	0	40	ACAB	
CC(C)(N)C(=O)Nc1ccc(F)cn1	83853163	UJJGCBQXVIKSIP-UHFFFAOYSA-N	197.213	0.897	0	40	ACAB	
C[C@H]1CC(C)(C)CC(=O)C1(N)N	87489469	PUDIHSRGRLWCJO-LURJTMIESA-N	170.256	0.625	0	40	ACAB	
NNc1ncc(F)c(N2CCCC2)n1	87897233	HVTJAOMGQAKPHS-UHFFFAOYSA-N	197.217	0.502	0	40	ACAB	
CC[C@H]([C@@H](C)N)S(=O)(=O)CC	96524983	PPKATCJNZIBYPG-RNFRBKRXSA-N	179.285	0.547	0	40	ACAB	
CCc1nnc([C@@H]2CNCCO2)o1	98210279	XOSGOQVMKNGIAK-LURJTMIESA-N	183.211	0.293	0	40	ACAB	in-vitro
CC[C@H](NN)c1ccncc1	104562273	ZXYGKACNOSLUAV-QMMMGPOBSA-N	151.213	0.996	0	40	ACAB	
O=C(O)CN1C[C@H]2C[C@H]2C1	107115759	XCNKJGVDWWSZIE-OLQVQODUSA-N	141.170	0.023	0	40	ACAB	
CN1CCN=C1C1CCNCC1	108265111	LIPSDLMDWUBGBL-UHFFFAOYSA-N	167.256	0.330	0	40	ACAB	
CC(C)OC(=O)C1CC(=O)C1	205498644	NMFKKFJNWCNMES-UHFFFAOYSA-N	156.181	0.917	0	40	ACAB	
NC[C@H]1[C@@H]2CC[C@@H]1C[C@@H]2O	217897233	ZOWGYSSQUAALKE-CWKFCGSDSA-N	141.214	0.352	0	40	ACAB	
COCCCN1CCN[C@@H]2CCC[C@H]21	218839966	FLGLOTBNDQGMIQ-GHMZBOCLSA-N	198.310	0.849	0	40	ACAB	
O=C1CCC2(CCOCC2)CN1	226317936	KQGOKEQLQCXXDN-UHFFFAOYSA-N	169.224	0.693	0	40	ACAB	
CNNc1ccc2c(n1)NCCC2	228904350	DSZCTYJHUJXUNA-UHFFFAOYSA-N	178.239	0.986	0	40	ACAB	
CC1(C)CO[C@H](CN2CC[C@H](O)C2)C1	639476682	QPYOQEHVJMRXCP-UWVGGRQHSA-N	199.294	0.868	0	40	ACAB	
COC(=O)/C=C/c1ccc[n+]([O-])c1	1583625	VOKWRXXMQMLWEE-SNAWJCMRSA-N	179.175	0.506	0	40	ACAB	
Cc1cc(=O)n2c(n1)CCC2	1781195	ARTYZMZGFKFPAR-UHFFFAOYSA-N	150.181	0.498	0	40	ACAB	
Nc1nccc(-c2cnccn2)n1	2523501	GOLPWSHQDSVIQJ-UHFFFAOYSA-N	173.179	0.516	0	40	ACAB	in-vitro
CC[C@@H]1CCOC1=O	4900083	DFEMJYIRAXUQQB-RXMQYKEDSA-N	114.144	0.960	0	40	ACAB	in-vitro
O=C1OC[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	4974289	WOJWXGGCIZZKFQ-LXGUWJNJSA-N	150.177	0.982	0	40	ACAB	
Oc1c2c(nc3ncnn13)CCCC2	16546192	BIRGAALYNBUWCV-UHFFFAOYSA-N	190.206	0.709	0	40	ACAB	
CCO/C=C/C(=N)N	26898030	YIUAPZZHTFNSEJ-ONEGZZNKSA-N	114.148	0.473	0	40	ACAB	
CCCNC(=O)n1ccnc1	32628605	FKSUUKABWMDXPM-UHFFFAOYSA-N	153.185	0.851	0	40	ACAB	
O=C1C[C@@](O)(C(F)F)CCO1	32628948	QGYFVANOISWUQI-ZCFIWIBFSA-N	166.123	0.320	0	40	ACAB	
OCc1cncc(O)c1	39116645	LPYUNKIQRHSZSV-UHFFFAOYSA-N	125.127	0.280	0	40	ACAB	
COCCn1ccccc1=O	40051262	LKRGPFUSRGAOIP-UHFFFAOYSA-N	153.181	0.495	0	40	ACAB	
O=C(O)[C@@H](NCC1CC1)C1CC1	41047605	FQWCRXMNTADNJV-QMMMGPOBSA-N	169.224	0.849	0	40	ACAB	
CNc1c(F)cccc1C(N)=O	54206816	JQRQTQLPPDPTRD-UHFFFAOYSA-N	168.171	0.966	0	40	ACAB	
Cc1cnn(C2CNC2)c1	54931655	RGIFLZCGQQMQDX-UHFFFAOYSA-N	137.186	0.336	0	40	ACAB	in-vitro
CCOC(=O)[C@H](CN)[C@](C)(N)CC	72210419	HSXIOMZSZUIKPC-IONNQARKSA-N	188.271	0.252	0	40	ACAB	
CNc1cncc(C)n1	78730886	FOOAQEILGQDHDP-UHFFFAOYSA-N	123.159	0.827	0	40	ACAB	
COC(=O)C1=C(N)SCC1	79006604	GVVJCTOFNWBSRO-UHFFFAOYSA-N	159.210	0.467	0	40	ACAB	
O=C(O)[C@H]1CCCc2nncn21	82402715	CHWJPBKFNSZZGS-RXMQYKEDSA-N	167.168	0.240	0	40	ACAB	
O=C1NCCCc2n[nH]cc21	84307096	LQCIUVMGMAXANC-UHFFFAOYSA-N	151.169	0.086	0	40	ACAB	
NN1CC[C@@H](C(F)(F)F)C1	90225770	MECUILUVZMNAPO-SCSAIBSYSA-N	154.135	0.744	0	40	ACAB	in-vitro
O=c1[nH]c2cccc(CCO)c2o1	95921728	BSPDFQNBUWGQRE-UHFFFAOYSA-N	179.175	0.656	0	40	ACAB	
O=C1NC[C@H](O)c2cccn21	140820458	MTCVDNWGJYZOSK-LURJTMIESA-N	152.153	0.093	0	40	ACAB	
N[C@H]1COC[C@H]1Nc1ccc(F)cc1	218677546	UYENJVOJVPZJNT-VHSXEESVSA-N	196.225	0.964	0	40	ACAB	
Nc1c(OC2CCC2)nc[nH]c1=O	236361733	YECCYCZORHMXJH-UHFFFAOYSA-N	181.195	0.283	0	40	ACAB	
O=C1O[C@H]2CC=C[C@@H]1C2	1615913	LEPIIFKETJFCNZ-RITPCOANSA-N	124.139	0.878	0	40	ACAB	
CCC[C@H](CC(=O)O)[C@@H](N)C(=O)O	1631044	SJDAMSWTMYTHNO-IYSWYEEDSA-N	189.211	0.289	0	40	ACAB	
COCCc1nnc(N)s1	1663353	CCEZJGBFVDHAJF-UHFFFAOYSA-N	159.214	0.309	0	40	ACAB	
CCC1C(=O)N(C)C(=O)N(C)C1=O	1716689	QBCQXNDNMOHQIU-UHFFFAOYSA-N	184.195	0.063	0	40	ACAB	
CN1C[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1	3096644	STWMHVVDPXYBBX-OJOKCITNSA-N	153.225	0.725	0	40	ACAB	
CCOC(=O)/C=C(/C)NC(C)=O	3846668	RNBWGWPKGHGLOY-WAYWQWQTSA-N	171.196	0.589	0	40	ACAB	
NNC(=S)N1CCCCCC1	4858138	YDMDXAPAJZGBHG-UHFFFAOYSA-N	173.285	0.611	0	40	ACAB	
NNC(=S)Nc1ccc(O)cc1	8418958	NKAJTGKICCOHQD-UHFFFAOYSA-N	183.236	0.552	0	40	ACAB	
CCc1nc2c(=O)[nH]cnc2o1	8628527	QJKCOMNKPMKLCL-UHFFFAOYSA-N	165.152	0.474	0	40	ACAB	
NC(=O)CCSc1ncccn1	9515825	UYRVNYNSMFLHTI-UHFFFAOYSA-N	183.236	0.444	0	40	ACAB	
COC[C@H](C)C(N)=S	36679365	ZRPQZFODWXAEJB-BYPYZUCNSA-N	133.216	0.555	0	40	ACAB	in-vitro
NCC(=O)c1ccccc1O	39474782	IVVBMGAANBIBOA-UHFFFAOYSA-N	151.165	0.534	0	40	ACAB	
OC[C@@H]1CCCN1c1ncccn1	42434688	ZPQLRIBSXORPSO-QMMMGPOBSA-N	179.223	0.438	0	40	ACAB	
CC(C)C[C@H](CN)CO	51690048	JMGASEAIRBNJHL-SSDOTTSWSA-N	131.219	0.600	0	40	ACAB	in-vitro
COC[C@@]1(C)C[C@H]1N	53199853	HZCQEAXWMHMMJT-PHDIDXHHSA-N	115.176	0.370	0	40	ACAB	
CC[C@H](F)CN	59660184	OEKBUSOWCWGWMM-BYPYZUCNSA-N	91.129	0.693	0	40	ACAB	in-vitro
CN1CC[C@](C)(N)C1	59756328	CTCROLHSTQLQKI-LURJTMIESA-N	114.192	0.039	0	40	ACAB	
COc1ccccc1C1(N)COC1	67802754	MLGHXRSZUKRTLQ-UHFFFAOYSA-N	179.219	0.879	0	40	ACAB	
N[C@H]1CCCN(c2cccnc2)C1=O	70061966	CAAGMHVNSPQROG-VIFPVBQESA-N	191.234	0.536	0	40	ACAB	in-vitro
CN[C@H](CO)c1ccncc1	70453186	BOYHODGGPZBTAZ-MRVPVSSYSA-N	152.197	0.334	0	40	ACAB	
CCc1nccnc1C(=O)O	71621199	VRKSXGOUYTZDFJ-UHFFFAOYSA-N	152.153	0.737	0	40	ACAB	
CCCN1C(=O)C[C@H](C(=O)O)[C@H]1C	82392827	MBUUPPMGKNEOOA-RQJHMYQMSA-N	185.223	0.718	0	40	ACAB	
COC(=O)c1coc(CO)c1	95883502	NLWONULRTBORBN-UHFFFAOYSA-N	156.137	0.559	0	40	ACAB	in-vitro
COC(=O)CN1CC2(CCCO2)C1	96051013	MJEMQBVALBXIIH-UHFFFAOYSA-N	185.223	0.024	0	40	ACAB	
CCOC(=O)[C@H]1[C@H]2CCC(=O)[C@H]21	100469293	WTXWGJHLNCVWJH-GEVIPFJHSA-N	168.192	0.775	0	40	ACAB	
O=C(O)CO[C@H]1CCCOC1	108367223	PYLFZGBAIQDVIT-LURJTMIESA-N	160.169	0.267	0	40	ACAB	
Cc1nn2c(c1C(=O)O)OCCC2	108369768	XDZPXKRDXHTHCS-UHFFFAOYSA-N	182.179	0.672	0	40	ACAB	
COC(=O)C1CC2(C1)C[C@H]2N	219230849	GZVLFTOBPLKNQV-NAJVVJGSSA-N	155.197	0.287	0	40	ACAB	
O=C(O)[C@@H]1OC[C@H]2COCC[C@@H]21	225503736	CXVDZTINHSQBKZ-DSYKOEDSSA-N	172.180	0.123	0	40	ACAB	in-vitro
O[C@@H]1CC[C@@H]2C[C@@H]3CCCN2[C@@H]31	225801627	NXSOMMRCZJDQIH-JLIMGVALSA-N	167.252	0.994	0	40	ACAB	
COC[C@H](C)N[C@@H]1CCCC[C@H]1O	229585377	KIPBNSXYKZIXJS-IVZWLZJFSA-N	187.283	0.914	0	40	ACAB	
CCNC(=O)c1cc(N)n(CC)n1	257934516	PPTRMYIQELLCJX-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
F[C@@H]1COCCC12CNC2	575440864	REGPLRSRTQYOMG-ZCFIWIBFSA-N	145.177	0.334	0	40	ACAB	
COCC(=O)Nc1ccncc1	327326	AFBCYSLUYSPZJH-UHFFFAOYSA-N	166.180	0.667	0	40	ACAB	
CCOC(=O)NOCOC	1563613	QWRWZRXZQBURBU-UHFFFAOYSA-N	149.146	0.268	0	40	ACAB	
CCOC(=O)Nc1cc(N)ncn1	1698322	LGIFJISQGXJRBS-UHFFFAOYSA-N	182.183	0.627	0	40	ACAB	
C[C@H](O)C[C@@H]1CC(=O)CCC1=O	1744431	XVXYQQCIFJZOLO-NKWVEPMBSA-N	170.208	0.696	0	40	ACAB	
Cc1c(N)nc(F)nc1F	2025696	IMYRPCPDMYXOIC-UHFFFAOYSA-N	145.112	0.645	0	40	ACAB	
CCNc1ccc[nH]c1=O	2559477	PNASJXWHEHLKRG-UHFFFAOYSA-N	138.170	0.807	0	40	ACAB	
CNCC(=O)Nc1ccc(OC)cc1	3336049	RPVSEPALGPXALA-UHFFFAOYSA-N	194.234	0.853	0	40	ACAB	in-vitro
O=C1Nc2ccccc2O[C@@H]1CCO	4050964	SELSMKTXYUHOMK-SECBINFHSA-N	193.202	0.769	0	40	ACAB	
CO[C@]12CCC[C@H]1S(=O)(=O)C2	5052416	CQRHCLRPZLRCPK-RQJHMYQMSA-N	176.237	0.353	0	40	ACAB	
COCCNC(=O)C(C)C	5380285	ACAFANYJBHBLHW-UHFFFAOYSA-N	145.202	0.405	0	40	ACAB	
CCN(CC)C(=O)n1cc[n+](C)c1	6593998	GLUSMMMUMISYFJ-UHFFFAOYSA-N	182.247	0.623	0	40	ACAB	
O=C(O)CCOc1cccnc1	7450539	BOJXNJWVAMSISR-UHFFFAOYSA-N	167.164	0.935	0	40	ACAB	in-vitro
CC(C)NC(=O)[C@@H]1CCCN1	11754362	AUACPLOGXSJUHE-ZETCQYMHSA-N	156.229	0.263	0	40	ACAB	in-vitro
C[C@H](O)CO[C@H](C)CO[C@@H](C)CO	13828064	LCZVSXRMYJUNFX-XHNCKOQMSA-N	192.255	0.170	0	40	ACAB	
COC1=C(OC)C(=O)[C@H](C)[C@H](C)C1=O	15119290	OTGRRZBXIQUVOS-OLQVQODUSA-N	198.218	0.915	0	40	ACAB	
Cc1cc(=O)c2c(O)n[nH]c2[nH]1	16982916	KVVBXGWVNVZOTF-UHFFFAOYSA-N	165.152	0.265	0	40	ACAB	in-vitro
CO[C@H]1CCCC[C@H]1N	19274893	NBWFBXBZOBXMHO-RQJHMYQMSA-N	129.203	0.903	0	40	ACAB	
C[C@@H]1CCCCN1C(=O)CN	19514567	PKURTDDRTXPMFY-SSDOTTSWSA-N	156.229	0.346	0	40	ACAB	
COC[C@H](C)NC[C@H]1CCCO1	20041783	UFOVMOICFAMCBY-DTWKUNHWSA-N	173.256	0.790	0	40	ACAB	
O=C1Nc2ccccc2N[C@@H]1CO	20216450	YHYHTJWKQDOTLD-MRVPVSSYSA-N	178.191	0.412	0	40	ACAB	in-vitro
CN1CCN[C@H](C2CC2)C1	23319647	IENLASXQGBKAGD-QMMMGPOBSA-N	140.230	0.300	0	40	ACAB	
COCc1cncnc1N	26440874	BKIFZZIRSOCVGG-UHFFFAOYSA-N	139.158	0.205	0	40	ACAB	
NC[C@H](N)c1ccc2c(c1)OCCO2	35676929	OEFHGMCGKZAGBL-QMMMGPOBSA-N	194.234	0.416	0	40	ACAB	
NC[C@H](O)c1cc(F)ccc1F	37115652	UDCMGTBJSZKHID-QMMMGPOBSA-N	173.162	0.957	0	40	ACAB	
Cc1ncco1	39245291	ZCHCHJQEWYIJDQ-UHFFFAOYSA-N	83.090	0.983	0	40	ACAB	in-vitro
C[C@H]1CC[C@H](N)CN1C	40740157	LTXJSFOJLSNNLC-BQBZGAKWSA-N	128.219	0.428	0	40	ACAB	
C[C@@H]1C[C@@H]1c1n[nH]c(N)n1	48630474	GILLLQJMOROSSS-DMTCNVIQSA-N	138.174	0.510	0	40	ACAB	
CC[C@@]1(CN)CCOC1	54637544	PFXSONMLECXXAE-ZETCQYMHSA-N	129.203	0.762	0	40	ACAB	
CC1=N[C@@H](N2CCCC2)NC(O)=C1	67341163	XOQOCBNDNSDMIN-SECBINFHSA-N	181.239	0.829	0	40	ACAB	
COC[C@H](C)NC(=O)c1cnn(C)c1	69842722	RBHYJMVXTWRIIT-ZETCQYMHSA-N	197.238	0.185	0	40	ACAB	
CC(C)[C@H](C)NS(C)(=O)=O	70225016	VLHOZPNDLXMSEH-LURJTMIESA-N	165.258	0.580	0	40	ACAB	
CN[C@H]1CCC=CO1	71617895	UXHCQWWDDNVDBR-ZCFIWIBFSA-N	113.160	0.856	0	40	ACAB	
CC(F)(F)COC=O	82200745	GHFUWPCTYLBBSG-UHFFFAOYSA-N	124.086	0.815	0	40	ACAB	
Cc1c(C(=O)O)nnn1[C@H]1CCOC1	82457327	HJRUVFDDBOSAJJ-LURJTMIESA-N	197.194	0.246	0	40	ACAB	
COC(=O)[C@H](OC)C1CC1	84089584	XHLNRJUTEWGDMR-ZCFIWIBFSA-N	144.170	0.584	0	40	ACAB	
COC(=O)c1ccc(N)[nH]1	84325574	FOMMUHAHRMAFSW-UHFFFAOYSA-N	140.142	0.384	0	40	ACAB	
C[C@@H](N)C1(C)COCOC1	85392144	GSIGUICFQYCWKZ-ZCFIWIBFSA-N	145.202	0.344	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H]1c1nc[nH]n1	95532246	OQQKQXMMCZXFCS-RITPCOANSA-N	181.195	0.471	0	40	ACAB	
COC(=O)[C@H]1CCNC[C@H]1F	95616504	CITOGGQERKZEIB-NTSWFWBYSA-N	161.176	0.107	0	40	ACAB	
CN1CCC[C@@H](CNCC(=O)O)C1	96319955	LFSQIGFTDQTQBK-QMMMGPOBSA-N	186.255	0.002	0	40	ACAB	
CCn1cc(C)nc1C(=O)O	96662641	RQVVHROSMBFOKC-UHFFFAOYSA-N	154.169	0.910	0	40	ACAB	
CN1CC[C@@H]2[C@@H](C1)[C@@H]2C(=O)O	103710395	MRZXXVOLZJSEDN-FSDSQADBSA-N	155.197	0.269	0	40	ACAB	
O[C@@H]1CCC[C@H]2CC[C@H]1N2	104690163	YZHPNLKMTQIAPC-XLPZGREQSA-N	141.214	0.652	0	40	ACAB	
O=C(O)c1cc2c(o1)CCNC2=O	107127885	FAGHZVNZLKJCCH-UHFFFAOYSA-N	181.147	0.264	0	40	ACAB	
CC(C)(C)OC(=O)Cn1cc(O)cn1	141247514	ZZSDLIVURBMRSY-UHFFFAOYSA-N	198.222	0.930	0	40	ACAB	
COC(=O)c1cccnc1NC=O	146426250	OSNNXLXYSCZGTF-UHFFFAOYSA-N	180.163	0.437	0	40	ACAB	
NC[C@@H](O)[C@@H]1Cc2ccccc2O1	217547752	ILCAFIWIUYIZRW-SCZZXKLOSA-N	179.219	0.310	0	40	ACAB	
C[C@@H]1[C@H](N)C(=O)N1c1cccc(F)c1	225776276	UOYYHBOTQBEPPH-MUWHJKNJSA-N	194.209	0.888	0	40	ACAB	
C[C@@H](N)CN1CCN2CCC[C@H]2C1	242554610	MOJGBJFRYFNLNX-ZJUUUORDSA-N	183.299	0.114	0	40	ACAB	
N#Cc1nccnc1N1CC(CF)C1	390826051	AMEPABNCPVEFQK-UHFFFAOYSA-N	192.197	0.754	0	40	ACAB	
C[C@@H]1CC(N)C[C@@H](C)S1(=O)=O	575441039	OSNCVSWVSAREMP-PHDIDXHHSA-N	177.269	0.299	0	40	ACAB	
C[C@@H](CN)[C@H](N)C(=O)OC(C)(C)C	675082489	XERRPEOALNLHJG-BQBZGAKWSA-N	188.271	0.250	0	40	ACAB	
O[C@@H]1COC[C@@H](F)C1	953117243	RIBHMDZHPXMVCM-WHFBIAKZSA-N	120.123	0.106	0	40	ACAB	
Cc1cc(C)n(CCC(N)=O)n1	245031	CKUCWVQTACCIDT-UHFFFAOYSA-N	167.212	0.375	0	40	ACAB	
O=C1CCCC[C@@H]1CO	2037297	SIGZQOSGZJNAKB-ZCFIWIBFSA-N	128.171	0.738	0	40	ACAB	
O[C@H]1CC[C@@H]2CCCN[C@H]2C1	4005636	CFYDLDXIZVAABZ-CIUDSAMLSA-N	155.241	0.899	0	40	ACAB	
N[C@H](C(=O)O)c1cccc(F)c1	4202372	LVYBCZIDQKJNFP-ZETCQYMHSA-N	169.155	0.910	0	40	ACAB	biogenic,in-vitro
Sc1nnnn1C[C@@H]1CCCO1	4218700	SYOBWORJANEUTG-YFKPBYRVSA-N	186.240	0.141	0	40	ACAB	in-vitro
CC(C)NC(=O)CCCC(=O)O	5909791	CLFRIXJGHWEGNO-UHFFFAOYSA-N	173.212	0.766	0	40	ACAB	in-vitro
Cc1noc(-c2nonc2N)n1	6667815	BFTZTRWFVPYWHC-UHFFFAOYSA-N	167.128	0.010	0	40	ACAB	
CC(=O)N[C@@H](CO)Cc1ccccc1	12030920	OKDZNDUPIRUYLF-LLVKDONJSA-N	193.246	0.726	0	40	ACAB	biogenic,in-vitro
COC(=O)c1ccnn1CC(F)F	12395870	QUPUMUCRPIJDNL-UHFFFAOYSA-N	190.149	0.935	0	40	ACAB	
Cc1nc(N)[nH]c(=O)c1C(C)C	12653859	PETNQSRRRXDSSB-UHFFFAOYSA-N	167.212	0.784	0	40	ACAB	
Cc1cc(C)[n+]2ncn(C)c2n1	13147518	IJGGWOIMSSVDQE-UHFFFAOYSA-N	163.204	0.171	0	40	ACAB	
N=c1nc(N)ncn1-c1ccccc1	16153085	XVWKUOUMDSJGMF-UHFFFAOYSA-N	187.206	0.329	0	40	ACAB	
C[C@@H]1Cn2ccnc2CN1	18554789	DCGNLBKPBVLWGE-ZCFIWIBFSA-N	137.186	0.375	0	40	ACAB	
CCS(=O)(=O)N1CCC(=O)CC1	19439614	SRCGRZUZEHMMRG-UHFFFAOYSA-N	191.252	0.001	0	40	ACAB	
NCCc1cn2c(n1)CCCC2	20281914	MYXOWMNBLNAPGN-UHFFFAOYSA-N	165.240	0.721	0	40	ACAB	in-vitro
C[C@H]1CCCN(C(=O)CO)C1	21951740	OQOFOMBOFKPTHN-ZETCQYMHSA-N	157.213	0.237	0	40	ACAB	in-vitro
Nc1ccccc1C(=O)n1cnnc1	22127179	SMSVYMXBZXDEJV-UHFFFAOYSA-N	188.190	0.549	0	40	ACAB	
CCN(CCO)CCCC(C)=O	33606464	QZNLTZOIQGUVGO-UHFFFAOYSA-N	173.256	0.670	0	40	ACAB	
O=Cc1cc2c(cc1O)OCCO2	34236138	HLGVEQBXIXMISA-UHFFFAOYSA-N	180.159	0.976	0	40	ACAB	
NC(=O)C(F)(F)c1ccccn1	36533704	QUGNNEWGNCWYCR-UHFFFAOYSA-N	172.134	0.659	0	40	ACAB	
Cn1cc([C@H]2C[C@@H]2N)cn1	37381210	GXFORHADAUJCPJ-RQJHMYQMSA-N	137.186	0.235	0	40	ACAB	
CN[C@@H](C(N)=O)c1ccc(OC)cc1	37869970	VZWGTCADHCBNOS-SECBINFHSA-N	194.234	0.441	0	40	ACAB	
FC(F)[C@@H]1COCCO1	38522616	FGMZVCSCEIZOTM-BYPYZUCNSA-N	138.113	0.667	0	40	ACAB	
NC(=O)[C@H]1C[C@@H]1c1ccncc1	39065659	YSJLPGPHADQCRP-SFYZADRCSA-N	162.192	0.670	0	40	ACAB	
O=Cc1c[nH]c2c(c1=O)CCC2	39419353	RIYKFRQXFNWGOA-UHFFFAOYSA-N	163.176	0.676	0	40	ACAB	in-vitro
CCc1nc([C@@H]2CCCNC2)n[nH]1	48630916	GYKSQYIBRLTQKR-SSDOTTSWSA-N	180.255	0.834	0	40	ACAB	
C[C@@H]1CC[C@H]1N	59379237	YYMQZXMSPLVJJN-RFZPGFLSSA-N	85.150	0.744	0	40	ACAB	in-vitro
C[C@]1(CN)CCCNC1	62862291	IUYVVNRCBWSOPL-SSDOTTSWSA-N	128.219	0.335	0	40	ACAB	
Cc1nnc2n1CC[C@@H](C(=O)O)C2	74302699	NVXKUOKJAWJENR-ZCFIWIBFSA-N	181.195	0.234	0	40	ACAB	
NCC[C@@H]1CCCC[C@@H]1O	82409380	AWJXWDOCXRXZPR-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	
COCOC(C)(C)CN	83748309	QRDAAYWVZLEKPY-UHFFFAOYSA-N	133.191	0.344	0	40	ACAB	
OCc1nc2cccc(O)c2[nH]1	95922858	KROOLBGYYVWEIA-UHFFFAOYSA-N	164.164	0.761	0	40	ACAB	
CN1CCN(c2ccccn2)CC1	96327767	MDHKWAZLVNUABG-UHFFFAOYSA-N	177.251	0.833	0	40	ACAB	
CC[C@H]1NC(=O)N[C@H]1C	104609136	WBNUVPGJLHTDTD-CRCLSJGQSA-N	128.175	0.466	0	40	ACAB	
CC1(C)O[C@H]2[C@H](O)C=C[C@H]2O1	104681948	FXOFSGSXPYHEMV-QYNIQEEDSA-N	156.181	0.437	0	40	ACAB	
CC[C@@H]1C[C@@H](O)CN1C	142074279	FURNMEPKFZVDQO-RNFRBKRXSA-N	129.203	0.461	0	40	ACAB	
COc1cc(OC)[nH]c(=O)c1	196290170	YUESERZNSVKPSJ-UHFFFAOYSA-N	155.153	0.392	0	40	ACAB	
Cc1cc(Cc2ccc[nH]2)c(=O)[nH]n1	199803623	KWBHLXQKRVEYEW-UHFFFAOYSA-N	189.218	0.997	0	40	ACAB	
NC12CCCC(CO)(C1)C2	575624009	TYYZPTROOBWBID-UHFFFAOYSA-N	141.214	0.640	0	40	ACAB	
CN1C[C@H](CO)OCC1(C)C	1953212372	JPFLSKKZQIKCMN-SSDOTTSWSA-N	159.229	0.088	0	40	ACAB	
CCOc1cc(NN)ncn1	331899	AXZCMINVOQSZJW-UHFFFAOYSA-N	154.173	0.161	0	40	ACAB	
CCCNc1nc(=O)[nH]nc1C	1806103	ZUWMDGWNMUXYLP-UHFFFAOYSA-N	168.200	0.295	0	40	ACAB	
CC[C@@H](CC(=O)O)C(=O)O	1845889	RVHOBHMAPRVOLO-BYPYZUCNSA-N	146.142	0.572	0	40	ACAB	
CCCN(C)C[C@@H](C)O	2041885	BZNXFCSZEDRKMY-SSDOTTSWSA-N	131.219	0.709	0	40	ACAB	
OCCCC[C@@H]1COCO1	2044864	KRNYIXPUTGIQOG-SSDOTTSWSA-N	146.186	0.522	0	40	ACAB	
O=C1Nc2ccc3cn[nH]c3c2C1=O	4171696	WRCYJWHCGDSZMU-UHFFFAOYSA-N	187.158	0.698	0	40	ACAB	
CNC[C@H](O)COc1ccc(C)cc1	8804411	YMVMLUBZLQSERX-JTQLQIEISA-N	195.262	0.954	0	40	ACAB	
C[C@H](N)C(=O)N(C)Cc1ccccc1	11957416	JCXUSDZGHZDNSY-VIFPVBQESA-N	192.262	0.992	0	40	ACAB	
Cc1cc(COCCC(=O)O)n(C)n1	12398865	SAUZSFDLFTVWMP-UHFFFAOYSA-N	198.222	0.720	0	40	ACAB	
COC(=O)N1CCC(O)CC1	35233729	AACMIVJLZDJLSX-UHFFFAOYSA-N	159.185	0.210	0	40	ACAB	in-vitro
CC(C)(N)c1ncon1	36761996	ISIPXOYOBZPPHQ-UHFFFAOYSA-N	127.147	0.263	0	40	ACAB	
Nc1ncsn1	39118168	WGCAJRHEDWDNDN-UHFFFAOYSA-N	101.134	0.120	0	40	ACAB	
COCC(=O)NCc1ccco1	40870144	LWSXZEVZSJFRSQ-UHFFFAOYSA-N	169.180	0.542	0	40	ACAB	
O=C(O)c1cnc2n[nH]nc2c1	60227832	IJBVKVNHXPWGMO-UHFFFAOYSA-N	164.124	0.051	0	40	ACAB	
O=C(O)C1CN(CC(F)(F)F)C1	70569508	JNYQZTQYRYZPSA-UHFFFAOYSA-N	183.129	0.565	0	40	ACAB	
CC(C)[C@H]1OC(=O)N[C@H]1C(=O)O	75563262	SFEWQLMXSWYMJK-RFZPGFLSSA-N	173.168	0.204	0	40	ACAB	
C[C@@H](N)c1cn(C)cn1	82411446	ICKXLSHRBIKQFM-RXMQYKEDSA-N	125.175	0.440	0	40	ACAB	
O=C(c1cncnc1)[C@H]1CCCO1	83710862	KNXVLTIKHVQKLY-MRVPVSSYSA-N	178.191	0.838	0	40	ACAB	
O=C(O)c1cnn([C@@H]2CCCNC2)c1	84252913	JFVFYHZORDMRFA-MRVPVSSYSA-N	195.222	0.506	0	40	ACAB	in-vitro
COc1nccc(C(=O)O)c1OC	95757484	RIEXKKJOCNETIL-UHFFFAOYSA-N	183.163	0.797	0	40	ACAB	
NC12CC3C[C@H](C1)C(O)[C@H](C3)C2	100067786	IQZMKGCMSXOILZ-CHBHHRONSA-N	167.252	0.885	0	40	ACAB	
N[C@@H]1CCC[C@@H]2OCC[C@@H]21	101685589	RPBKHWWRNPJZLF-PRJMDXOYSA-N	141.214	0.903	0	40	ACAB	in-vitro
OC[C@H]1[C@H]2C=C[C@@H]([C@H]3C=C[C@@H]32)[C@H]1CO	104043511	BBCVWBYIGLSLER-SDONNHMOSA-N	192.258	0.821	0	40	ACAB	
COC(=O)/C=C(\O)CCC(=O)O	104336100	SCPSWVPXAZXSQJ-PLNGDYQASA-N	174.152	0.466	0	40	ACAB	
Cc1cccnc1[S@](=O)O	148679221	HCAIZVNKSJGSJB-UHFFFAOYSA-N	157.194	0.971	0	40	ACAB	
CN(C)C(=O)c1ccn(C)n1	166091239	NTWAYOKIXIYGCL-UHFFFAOYSA-N	153.185	0.122	0	40	ACAB	
NC(=O)Cc1ccc(Cl)nn1	261507463	IWCUAWLZTRBOAN-UHFFFAOYSA-N	171.587	0.158	0	40	ACAB	
O[C@H]1COC[C@@H]1n1cc(Cl)cn1	306298040	NZRYVZUVFKTVCP-BQBZGAKWSA-N	188.614	0.469	0	40	ACAB	
O[C@H]1CC[C@@H]1NCc1ccncc1	585297572	GULNSKMJZJYYIC-UWVGGRQHSA-N	178.235	0.695	0	40	ACAB	
CC1=C(C)C(=O)NC1	157674	AYGIBSZRMXDJEG-UHFFFAOYSA-N	111.144	0.453	0	40	ACAB	
COC(=O)CSc1nc(C)n[nH]1	285705	AIZGSCKSZHDZIU-UHFFFAOYSA-N	187.224	0.378	0	40	ACAB	
COC(=O)c1cnc(C(=O)OC)cn1	1436220	DQGTTXDDKDMEHB-UHFFFAOYSA-N	196.162	0.050	0	40	ACAB	in-vitro
CNC(=O)c1cccc(C(=O)NC)c1	1609954	YGQILMMZHDXGHE-UHFFFAOYSA-N	192.218	0.406	0	40	ACAB	
CC(=O)Oc1c(C)occc1=O	2567757	NRQULFRLDJKNGP-UHFFFAOYSA-N	168.148	0.874	0	40	ACAB	
CC(=O)[C@@H]1CO[C@H](O)[C@H]1C	4995651	CLYSZQBIUYRLNX-JHYUDYDFSA-N	144.170	0.176	0	40	ACAB	endogenous,in-man
CCCc1nc(CCN)no1	8729392	DZVDBJKAESRTLT-UHFFFAOYSA-N	155.201	0.523	0	40	ACAB	
C=Cn1nnc(NC(=O)C(C)C)n1	10119592	WZFZFCSSPDRSEP-UHFFFAOYSA-N	181.199	0.368	0	40	ACAB	
Cn1c(Cl)c(C=O)sc1=O	11804310	UZEXESAVNCYSNF-UHFFFAOYSA-N	177.612	0.913	0	40	ACAB	
CNC(=O)[C@H](O)c1ccccc1	14502847	MXAUJGXTIIVWRS-MRVPVSSYSA-N	165.192	0.466	0	40	ACAB	
NCCn1nccc1C1CC1	18001607	UMQJACIHVYEOAY-UHFFFAOYSA-N	151.213	0.719	0	40	ACAB	
COC(=O)Cn1nc(C)cc1C	18190901	LOZLNYYYFRWKPK-UHFFFAOYSA-N	168.196	0.673	0	40	ACAB	
CC(C)(N)C(=O)NC1CC1	19672321	MOJRWXLHTKPAMM-UHFFFAOYSA-N	142.202	0.002	0	40	ACAB	
O=c1cc[nH]c2ncccc12	20981178	NQUIRWXTTAMWIU-UHFFFAOYSA-N	146.149	0.923	0	40	ACAB	in-vitro
CC1(C)CC(NCCN)=CC(S)=N1	22862596	QFOWNRPOBLHHEU-UHFFFAOYSA-N	199.323	0.929	0	40	ACAB	
Cc1cc(N)ncc1O	35569773	VELRMXJVDKFEAK-UHFFFAOYSA-N	124.143	0.678	0	40	ACAB	
CCCNC(=O)c1cn[nH]c1	36164745	NIEADRHTHWORFT-UHFFFAOYSA-N	153.185	0.550	0	40	ACAB	
Nc1nccn1Cc1ccncc1	37483193	ZKMLEGFZHWINAZ-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	
c1cncc(CNC2CCNCC2)c1	38040712	ADQMAUSMBIUXJY-UHFFFAOYSA-N	191.278	0.923	0	40	ACAB	
CN[C@@H](CO)c1ccccc1	38121197	ULIMZYAYESNNIP-VIFPVBQESA-N	151.209	0.939	0	40	ACAB	in-vitro
CCOC(=O)c1ncncc1N	39192825	DSTIAVKCEYHMGH-UHFFFAOYSA-N	167.168	0.236	0	40	ACAB	
CCCNC(=O)COc1ncccn1	62021855	LCJVWZNCAYVHAK-UHFFFAOYSA-N	195.222	0.382	0	40	ACAB	
CNCc1ccc(N)nc1	72225135	YGLUPBXLYRHUDU-UHFFFAOYSA-N	137.186	0.383	0	40	ACAB	in-vitro
Cc1[nH]c(=O)n(CCC(=O)O)c1C	74284023	KFNGHUOSPHDKKQ-UHFFFAOYSA-N	184.195	0.268	0	40	ACAB	
NC[C@@H]1CCO[C@]2(CCOC2)C1	82400485	OEPHHDAELFALMF-RKDXNWHRSA-N	171.240	0.531	0	40	ACAB	in-vitro
COCCNCCF	82703727	JRJPJJZUKRMGSD-UHFFFAOYSA-N	121.155	0.192	0	40	ACAB	
c1cnc([C@@H]2CNCCO2)cn1	82851396	MUUFMICDHBDGKC-QMMMGPOBSA-N	165.196	0.138	0	40	ACAB	
O=C(c1cncnc1)[C@@H]1CCCO1	83710861	KNXVLTIKHVQKLY-QMMMGPOBSA-N	178.191	0.838	0	40	ACAB	
CCOC(=O)c1nc([C@H](C)N)n[nH]1	85443488	HWLKMZIIBQRNQM-BYPYZUCNSA-N	184.199	0.001	0	40	ACAB	
C[C@H]([C@H](O)C(C)(C)C)S(C)(=O)=O	96519365	JFNDRZCMTXDWNK-RQJHMYQMSA-N	194.296	0.827	0	40	ACAB	
NC1=NN=C2C=CC=C(F)[C@H]12	100042876	KHBNMZVBAARWRK-LURJTMIESA-N	151.144	0.753	0	40	ACAB	in-vitro
COC(=O)C(=O)[C@@H]1CCCC1=O	100272748	VTYYHQNFQPOVDL-RXMQYKEDSA-N	170.164	0.098	0	40	ACAB	biogenic
Oc1ccoc1O	100292628	XOVCEWUXUQBVHB-UHFFFAOYSA-N	100.073	0.691	0	40	ACAB	
CC(C)n1nc2c(c1O)CCNC2	107304624	SFEXQXRYVOLXIR-UHFFFAOYSA-N	181.239	0.815	0	40	ACAB	
Cc1cccnc1N(C)N	150163750	DLSSJBVOUGLFKC-UHFFFAOYSA-N	137.186	0.700	0	40	ACAB	
COC(=O)[C@H]1CCC(=O)N(C2CC2)C1	218289288	QFVIQZDSEQICHA-ZETCQYMHSA-N	197.234	0.560	0	40	ACAB	
Nc1cn(-c2ccncc2)nn1	218797241	NXYQQQYRLXGWTI-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
COc1cccc([C@@H](CN)C(N)=O)c1	242723253	YJAOVHPSTXCEIS-SECBINFHSA-N	194.234	0.223	0	40	ACAB	
NCC[C@@H]1C[C@H]2CCC[C@H]2N1	252537968	MLVCHJBYNYVFCR-IWSPIJDZSA-N	154.257	0.866	0	40	ACAB	
CCOC(=O)C(C)(C)[C@@H](C)O	1594557	DPZVLAWBYJYWFX-ZCFIWIBFSA-N	160.213	0.957	0	40	ACAB	in-vitro
CCNc1ncnc2ncn(C)c12	1641528	MEXWNHMQEFVEFC-UHFFFAOYSA-N	177.211	0.795	0	40	ACAB	
CN1C=CCC(C(N)=O)=C1	2510876	HOERLBZJYLYWEY-UHFFFAOYSA-N	138.170	0.205	0	40	ACAB	in-vitro
CCOC(=O)C(C)(C)[C@H](C)O	5828458	DPZVLAWBYJYWFX-LURJTMIESA-N	160.213	0.957	0	40	ACAB	in-vitro
NC(=O)c1cc(C(=O)O)ccc1O	14443339	BRGDIYYHLQNVLQ-UHFFFAOYSA-N	181.147	0.189	0	40	ACAB	
CCOC(=O)[C@@H](C)[C@@H](C)O	14489009	BZFWGBFTIQSEBN-NTSWFWBYSA-N	146.186	0.566	0	40	ACAB	in-vitro
CC1(C)NN1CCN1NC1(C)C	19169282	BNEBLAOYRKMIAD-UHFFFAOYSA-N	170.260	0.099	0	40	ACAB	
CNCC(=O)Nc1ccccc1F	19384653	LGLXYYXPNUVHSR-UHFFFAOYSA-N	182.198	0.984	0	40	ACAB	
COc1ccc([C@H](N)C(=O)O)cc1O	19437030	UFVHTOWUNQNZHP-QMMMGPOBSA-N	197.190	0.485	0	40	ACAB	
NCCCNC(=O)c1ccc(O)cc1	19505689	IGXXFEKHLADKKH-UHFFFAOYSA-N	194.234	0.471	0	40	ACAB	in-vitro
CCCNCC(=O)N(C)C	20056527	YXADZTBSPDCZKS-UHFFFAOYSA-N	144.218	0.074	0	40	ACAB	in-vitro
CC[C@H](CN)N1CCCC1	20283440	WMFCMIRCRKQLRO-MRVPVSSYSA-N	142.246	0.820	0	40	ACAB	in-vitro
C[C@@H](Oc1cccc(N)c1)C(N)=O	20388327	QHVAEUSDENYBOO-ZCFIWIBFSA-N	180.207	0.521	0	40	ACAB	
CC(=O)c1cncnc1C	26466944	ULLKFRGCRYFTHF-UHFFFAOYSA-N	136.154	0.988	0	40	ACAB	in-vitro
O=C1NC[C@H]2CCC[C@H]12	34141705	RLEPMHBHXGEBBX-RITPCOANSA-N	125.171	0.533	0	40	ACAB	
C[C@H]1CCC[C@@](O)(CN)C1	35278933	HCXBYIHIMJUDJQ-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	in-vitro
COC(=O)/C=C/c1ccc(OC)nn1	38996534	HKERPUSFNARPPH-GQCTYLIASA-N	194.190	0.671	0	40	ACAB	
CC[C@@H](C)ON	39038025	BTDJBRGJZKLTSD-SCSAIBSYSA-N	89.138	0.675	0	40	ACAB	in-vitro
NS(=O)(=O)[C@@H]1CC2CCC1CC2	39054046	SQHPJINMVYXBNQ-KAVNDROISA-N	189.280	0.854	0	40	ACAB	in-vitro
C[C@@]1(N)CCC[C@H]1N	39406867	LZCZJOQIFNWYCU-PHDIDXHHSA-N	114.192	0.215	0	40	ACAB	
CC(C)(C)[C@@H](N)CS(C)(=O)=O	40543576	RSTNZIZORIJWMF-LURJTMIESA-N	179.285	0.404	0	40	ACAB	
CN1CCC(N2CCC[C@@H](N)C2)CC1	41027568	FONRAQAXLAZOSB-SNVBAGLBSA-N	197.326	0.504	0	40	ACAB	
O=C(O)c1ncccc1OCCO	42394078	LGKMEFGJZVAOKR-UHFFFAOYSA-N	183.163	0.151	0	40	ACAB	in-vitro
CCCN1C[C@@H]2C[C@H](C1)C2=O	47845155	JATKVVIVPZRGPH-OCAPTIKFSA-N	153.225	0.917	0	40	ACAB	
O=C(O)c1[nH]nnc1C1CC1	50224998	DEFBFEBIYWSPDI-UHFFFAOYSA-N	153.141	0.380	0	40	ACAB	
N[C@@H]1CCC[C@H]1F	66351534	SYDPJQJXMGPZQF-RFZPGFLSSA-N	103.140	0.836	0	40	ACAB	in-vitro
CC(C)c1ncc(CN)c(N)n1	68576309	FNXMRAUHPNOZMO-UHFFFAOYSA-N	166.228	0.641	0	40	ACAB	
N[C@@H]1C[C@@H]2CCCCN2C1	68590785	DNWGGLVQANNAHV-SFYZADRCSA-N	140.230	0.572	0	40	ACAB	in-vitro
Nc1nc(Cl)c(CO)c(Cl)n1	71789039	KNCSWCBPUXNVMR-UHFFFAOYSA-N	194.021	0.858	0	40	ACAB	
Cc1cc(C)n2ncc(N)c2n1	72209600	JSXCAZOHVKHONY-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
Nc1cnccc1O[C@H]1CCOC1	82452689	MGJWZOJFVCQMEK-ZETCQYMHSA-N	180.207	0.832	0	40	ACAB	
CC(C)N1CCCNCC1=O	84427094	QYOVWYDWYYAXDG-UHFFFAOYSA-N	156.229	0.217	0	40	ACAB	
N[C@@H]1CCc2cnccc2C1=O	95933060	UNMBBQJTPLHCFQ-MRVPVSSYSA-N	162.192	0.538	0	40	ACAB	
CN1CC[C@@]2(CCCO2)C1	96051029	BSTAKPHVNCQMES-QMMMGPOBSA-N	141.214	0.871	0	40	ACAB	
CC(=O)[C@@H]1CN(C)CCC1=O	100095489	PFJXQSBSEALQMI-ZETCQYMHSA-N	155.197	0.096	0	40	ACAB	
COCn1cnc(N)c1	104588716	FNQIJWNRGYMDMS-UHFFFAOYSA-N	127.147	0.069	0	40	ACAB	
O=Cc1cn[nH]c1Br	107407562	NRDSLPYRCFATDP-UHFFFAOYSA-N	174.985	0.985	0	40	ACAB	
COP(=O)(CCCO)OC	140157141	VVPIOJRUCSFBBJ-UHFFFAOYSA-N	168.129	0.855	0	40	ACAB	
O[C@@H]1COC[C@H]1N1C[C@H]2CCC[C@H]2C1	306316460	AZGQECUNPZOWCE-LMLFDSFASA-N	197.278	0.478	0	40	ACAB	
CC(C)n1ncnc1NN	307345167	AIWSMMVPDRBWPV-UHFFFAOYSA-N	141.178	0.145	0	40	ACAB	
O[C@H]1CC[C@H]1N1CCC1	585298915	RJWDLVZERKSWDM-RQJHMYQMSA-N	127.187	0.215	0	40	ACAB	
Cc1cc2ccnn2c(N)n1	953047394	OCPCAPXKORBPNU-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CCCCNC(=O)OCCO	1652011	CNTRRBGETIJCNM-UHFFFAOYSA-N	161.201	0.505	0	40	ACAB	
O=C1NC(=O)[C@@H](C2CCCC2)N1	2042566	OLDBTMQAAPCHCX-ZCFIWIBFSA-N	168.196	0.385	0	40	ACAB	
CC[C@H](C)N1CCC(N)=NC1=O	3887818	PYZYLWWXHFRBDO-LURJTMIESA-N	169.228	0.968	0	40	ACAB	
C[C@H]1SCC[C@H]1O	14724336	HAUQWGSXLBQNPN-RFZPGFLSSA-N	118.201	0.873	0	40	ACAB	endogenous,in-man
CCNC(=O)c1cnc(C)nc1C	19936898	AGKQHWSLFWVFEX-UHFFFAOYSA-N	179.223	0.843	0	40	ACAB	
Cc1cncnc1C=O	20443751	LGJYVWPNGISHBU-UHFFFAOYSA-N	122.127	0.598	0	40	ACAB	
CC(C)C[C@H](CN)N1CCOCC1	22921516	GTEPLTLZXVWEKS-SNVBAGLBSA-N	186.299	0.692	0	40	ACAB	in-vitro
O=c1ccc(-c2ccccn2)n[nH]1	26420454	DDCLFSUBVBCSFN-UHFFFAOYSA-N	173.175	0.832	0	40	ACAB	
NCCO[C@H]1CCCCO1	26899113	GUHZIGLRPPALBJ-ZETCQYMHSA-N	145.202	0.488	0	40	ACAB	in-vitro
Cc1cc(=O)c(O)c[nH]1	32302716	CQSSTKMHAQFIIJ-UHFFFAOYSA-N	125.127	0.389	0	40	ACAB	
CN1N=C(c2ccncc2)CC1=O	36379666	PRQFZTRTGUWWJH-UHFFFAOYSA-N	175.191	0.648	0	40	ACAB	in-vitro
COCCn1nc(C)c(CN)c1C	37507105	FXFJFKNRTUWXBD-UHFFFAOYSA-N	183.255	0.605	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@H](N)C1	41028187	PEXKXXDOKRZDFT-ZETCQYMHSA-N	154.213	0.122	0	40	ACAB	
COc1ccc2c(n1)NC(=O)C2	44712844	KAZZZPINMIUNCS-UHFFFAOYSA-N	164.164	0.585	0	40	ACAB	in-vitro
CC(C)Oc1nn(C)cc1N	72339704	MOHHSDPEILNAAZ-UHFFFAOYSA-N	155.201	0.790	0	40	ACAB	
Cn1cc(C(=O)C[C@@H]2CCCN2)cn1	82164109	HZGFZSALGDOUPI-VIFPVBQESA-N	193.250	0.745	0	40	ACAB	in-vitro
CN1CC[C@@H]2CCNC[C@H]21	82410150	DGKKRYRUSCGLGJ-JGVFFNPUSA-N	140.230	0.300	0	40	ACAB	in-vitro
CNCc1ccc(OC)cn1	83119755	OBZUNPXMJPOKEY-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	in-vitro
COCCOc1ccnc(N)n1	83137893	AAUDKFQCBFLDCE-UHFFFAOYSA-N	169.184	0.084	0	40	ACAB	in-vitro
O=C(O)c1nc2cccnc2nc1O	88189831	PRDMSGUWTREZFK-UHFFFAOYSA-N	191.146	0.429	0	40	ACAB	in-vitro
CCCCC(=O)N1C[C@@H]2CCNC[C@@H]21	96056678	HLOQMMHXOYVGJU-UWVGGRQHSA-N	196.294	0.997	0	40	ACAB	
CCCn1ccc(=O)c(N)c1	133163160	DEOQYUFJDBRZKC-UHFFFAOYSA-N	152.197	0.841	0	40	ACAB	
CC(C)[C@H]1COC(=O)N1N	137055660	HORXQDKUJVWRKN-RXMQYKEDSA-N	144.174	0.337	0	40	ACAB	
F[C@@]12CNC[C@@H]1C2	219133366	HWHLKXWXORPROH-WHFBIAKZSA-N	101.124	0.318	0	40	ACAB	
OCC(F)(F)C1CCNCC1	238693158	GAEOLTATVTXPLM-UHFFFAOYSA-N	165.183	0.614	0	40	ACAB	
COC1CN(c2ncc(F)cn2)C1	238821263	CRVZGAWDRAGJRE-UHFFFAOYSA-N	183.186	0.451	0	40	ACAB	
CCNCc1c(C)cnn1C	256051375	IXFUFZBFBYAJAZ-UHFFFAOYSA-N	153.229	0.838	0	40	ACAB	
CC(C)c1nccn1[C@@H]1COC[C@@H]1O	306253674	KUACLYJQEWHOFB-BDAKNGLRSA-N	196.250	0.939	0	40	ACAB	
CCCCn1nccc1C(N)=O	393378542	ZTRABMDFJRQVNS-UHFFFAOYSA-N	167.212	0.782	0	40	ACAB	
Cc1cc(CN(C)[C@H]2CC[C@@H]2O)on1	585298231	ROTZCQWQSATMNG-UWVGGRQHSA-N	196.250	0.938	0	40	ACAB	
COc1cc(F)nc(OC)n1	39053	YBMDMEPRJDUZMI-UHFFFAOYSA-N	158.132	0.633	0	40	ACAB	
CCOC(=O)c1ccc(=O)n(C)c1	1644945	ZUDSAVJCYIZITG-UHFFFAOYSA-N	181.191	0.562	0	40	ACAB	
C[C@@]1(C(=O)O)CCC[C@H]1C(=O)O	1661335	GSCSXBLPLCKKKI-YLWLKBPMSA-N	172.180	0.962	0	40	ACAB	in-vitro
CNC(=O)COC(=O)c1cccs1	3319620	YUYWGDGWQHKQQY-UHFFFAOYSA-N	199.231	0.651	0	40	ACAB	
C[C@@H]1NCC[C@H](O)[C@@H]1C	4462417	RSBKVKZYGJSCDI-VQVTYTSYSA-N	129.203	0.365	0	40	ACAB	
NC[C@H](Cc1ccccn1)C(=O)O	11633078	WEBYBDCSISVJNL-ZETCQYMHSA-N	180.207	0.284	0	40	ACAB	in-vitro
O=c1nc(-c2ccccc2)cn[nH]1	12341281	CURGSMAEMFWRQL-UHFFFAOYSA-N	173.175	0.832	0	40	ACAB	
COc1ccc(C(=O)CO)cc1OC	14774651	HVISIXHIKFRIHH-UHFFFAOYSA-N	196.202	0.879	0	40	ACAB	
CC(=O)Oc1ccc[nH]c1=O	17000747	AVXFMBRAPTYFOX-UHFFFAOYSA-N	153.137	0.300	0	40	ACAB	
N[C@H]1CCNC2(CCC2)C1	20285659	OPLQNSCSJKGABY-ZETCQYMHSA-N	140.230	0.620	0	40	ACAB	
CCCc1nc(C(=O)O)c(C(=O)O)[nH]1	21299679	BGPZYJSOTDBJMV-UHFFFAOYSA-N	198.178	0.759	0	40	ACAB	
Cc1occc1C(=O)N1CCNCC1	21954288	LYOCJKQNXTWUNI-UHFFFAOYSA-N	194.234	0.633	0	40	ACAB	in-vitro
O=C(O)[C@H]1CS1	26579488	OEEPAVHGOFHGOB-UWTATZPHSA-N	104.130	0.186	0	40	ACAB	
O=C1[C@@H]2CCCN2C(=S)N1C1CC1	33435912	QWZSONKQKCOHIY-ZETCQYMHSA-N	196.275	0.740	0	40	ACAB	
Oc1ccnc2cn[nH]c12	34141404	ACDUJQGKAQGANY-UHFFFAOYSA-N	135.126	0.664	0	40	ACAB	
O=C(O)C(=O)c1ccccn1	34305426	OSCFQSXLUMRJSK-UHFFFAOYSA-N	151.121	0.349	0	40	ACAB	
CCOCCNC[C@@H]1CCCO1	35098190	TVGTUMOAHFBJRS-VIFPVBQESA-N	173.256	0.792	0	40	ACAB	
C=CS(=O)(=O)c1ccncc1	35322371	VJHPVSJPPQFUTE-UHFFFAOYSA-N	169.205	0.999	0	40	ACAB	
O=C(NCO)c1ccc(O)cc1	35585935	SUKYINQMCMORSG-UHFFFAOYSA-N	167.164	0.072	0	40	ACAB	
COC(=O)[C@H]1CCCN(C(C)=O)C1	38539971	OWSGPYSADALYKH-QMMMGPOBSA-N	185.223	0.418	0	40	ACAB	
OCCOc1cccnc1	39051736	IFBXNOIFACMNNE-UHFFFAOYSA-N	139.154	0.453	0	40	ACAB	in-vitro
NC(=O)c1cc(N2CCCC2)ccn1	44547776	DQSPZCXCVYKOKL-UHFFFAOYSA-N	191.234	0.781	0	40	ACAB	
O=Cc1cccc2c1C(=O)NC2	80442858	IUZIMWDWXWFSKZ-UHFFFAOYSA-N	161.160	0.743	0	40	ACAB	in-vitro
C[C@@H](N)c1ccc[nH]c1=O	82662646	JANFAROJEDNQSA-RXMQYKEDSA-N	138.170	0.395	0	40	ACAB	
CCOC(=O)c1[nH]nc2c1CCO2	83428784	YBPHYPLZNJIBHC-UHFFFAOYSA-N	182.179	0.521	0	40	ACAB	
CO[C@@H]1CC(O)C[C@@H](OC)C1	95347547	LGSMLWJSCSQCNV-HTQZYQBOSA-N	160.213	0.561	0	40	ACAB	in-vitro
Cn1nc(-c2ccnc(N)c2)nc1N	98209932	PMQYYSWONRJFSZ-UHFFFAOYSA-N	190.210	0.042	0	40	ACAB	in-vitro
CC(C)(CO)c1cc(N)no1	104683719	YCOAZGLRGGYBTB-UHFFFAOYSA-N	156.185	0.527	0	40	ACAB	in-vitro
OC[C@@H]1[C@@H]2CC[C@@H]1C[C@@H]2O	114093057	PJHFJPQXWVYPRM-KVPKETBZSA-N	142.198	0.386	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2C[C@@H](O)[C@@H]1C2	118096580	QSRVENCBHBYUQC-OOJXKGFFSA-N	170.208	0.566	0	40	ACAB	
CCOC(=O)/C=C/C=C/C(=O)O	166420136	YBLSYYBXEJACDQ-GGWOSOGESA-N	170.164	0.747	0	40	ACAB	
CNc1ccc(N(C)C)c(C(N)=O)c1	226279536	YMCJAUYBNHKJEW-UHFFFAOYSA-N	193.250	0.893	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@]1(C)c1ccco1	256053434	RLZCRYFMEMOHIW-APPZFPTMSA-N	180.207	0.294	0	40	ACAB	
CCCn1nc(C)cc1CNCCO	256055064	YZBDNSQLDIHODM-UHFFFAOYSA-N	197.282	0.683	0	40	ACAB	
C[C@@H]1CCC1(CO)CO	1537963356	OTWSIFKPLMRKMG-ZCFIWIBFSA-N	130.187	0.387	0	40	ACAB	
OC[C@@H]1Cc2ccccc2[C@H]1O	507211	NVDVBBPSEMNODG-WPRPVWTQSA-N	164.204	0.885	0	40	ACAB	
CS(=O)(=O)N(C=O)c1ccccc1	1574122	SZQMYECQSIEIGO-UHFFFAOYSA-N	199.231	0.609	0	40	ACAB	
NC(=O)CNc1ccc(C(=O)O)cc1	1602254	XOMZHUGJFNYGBK-UHFFFAOYSA-N	194.190	0.282	0	40	ACAB	in-vitro
O=C1NC[C@H]2CCC[C@@H]1C2	1653153	FQGRBOKULBNSIK-NKWVEPMBSA-N	139.198	0.923	0	40	ACAB	
CCOC(=O)NC1CC1	1702810	ODGKXEAUBMEZTE-UHFFFAOYSA-N	129.159	0.895	0	40	ACAB	
CC(=O)N[C@H](C)OC(C)C	2556866	PUMLTXLDRDSMGQ-ZETCQYMHSA-N	145.202	0.894	0	40	ACAB	in-vitro
CCSC(N)=S	5598930	PBRXDWOPIKZYOJ-UHFFFAOYSA-N	121.230	0.983	0	40	ACAB	
CCOC(=O)O	5856362	CQDGTJPVBWZJAZ-UHFFFAOYSA-N	90.078	0.701	0	40	ACAB	endogenous,in-man
N[C@H]1CCN(c2ccc(F)cc2)C1=O	6093015	LSAHUFPNCNCJLX-VIFPVBQESA-N	194.209	0.890	0	40	ACAB	in-vitro
C1CNC[C@H](OC[C@H]2CCCO2)C1	14631614	JUEVOHUEVOKSRJ-NXEZZACHSA-N	185.267	0.934	0	40	ACAB	in-vitro
COC(=O)/C=C(\CN(C)C)OC	17301161	BUTXFWOZFVEDCZ-FNORWQNLSA-N	173.212	0.251	0	40	ACAB	
N[C@@H]1CCCC[C@@H]1N1CCOCC1	19278700	ZRAFIVNWDABKOL-ZJUUUORDSA-N	184.283	0.589	0	40	ACAB	
C[C@@H](N)C(=O)Nc1cccnc1	19431710	IWGZJAJTQVBWLU-ZCFIWIBFSA-N	165.196	0.367	0	40	ACAB	
O=C(Nc1ccccn1)[C@H]1CCNC1	19686054	KBJJVRMURRQKIW-QMMMGPOBSA-N	191.234	0.630	0	40	ACAB	
NC(=O)Cc1nccs1	26439195	YMRBSBDRTKGFBG-UHFFFAOYSA-N	142.183	0.171	0	40	ACAB	
Cn1cccc1CC(N)=O	26439321	WXRSYWZYEYUKMW-UHFFFAOYSA-N	138.170	0.053	0	40	ACAB	
C1Cn2nc(C3CC3)nc2CN1	26894608	AWTNRBHBBMONPV-UHFFFAOYSA-N	164.212	0.259	0	40	ACAB	
O=C(O)c1cc(CO)cc(CO)c1	34753587	DOHMTKLMXUAOPD-UHFFFAOYSA-N	182.175	0.369	0	40	ACAB	
C[C@@H](N)c1n[nH]c(-c2cnccn2)n1	34797558	VPKKTCYNHHYISW-RXMQYKEDSA-N	190.210	0.281	0	40	ACAB	
Cn1cc(Cl)c(CO)n1	44198669	YZRRJOFZIXPPOQ-UHFFFAOYSA-N	146.577	0.566	0	40	ACAB	in-vitro
N[C@H](Cc1cncc(F)c1)C(=O)O	44294110	CDSNBGBPJCXKNW-SSDOTTSWSA-N	184.170	0.175	0	40	ACAB	
Cn1cc(SCC(=O)O)cn1	44380114	LIEFGRBCZMPQBY-UHFFFAOYSA-N	172.209	0.597	0	40	ACAB	
CN(C)C(=O)CC[C@H]1CCCCN1	50940487	KVKOYSHYEPZYEK-SECBINFHSA-N	184.283	0.997	0	40	ACAB	
N[C@H]1CCN(CC2CCOCC2)C1	52174691	KEACVSCSNAGWGQ-JTQLQIEISA-N	184.283	0.446	0	40	ACAB	
O=C(O)[C@@H]1CCN(C2CC2)C1	61989268	JHMCPKJOECQNOB-ZCFIWIBFSA-N	155.197	0.555	0	40	ACAB	
O=c1[nH]nc(-c2cccc(F)c2)[nH]1	64875258	ONFUIWWAXUCMOQ-UHFFFAOYSA-N	179.154	0.904	0	40	ACAB	
CC1=CC(N)=NCN1C(C)C	72336331	GQHKBVQFRFSEEK-UHFFFAOYSA-N	153.229	0.929	0	40	ACAB	
CC[C@@H]1[C@@H](C(=O)O)CC(=O)N1C	74310549	FHZIMOUKTTYWFV-NTSWFWBYSA-N	171.196	0.328	0	40	ACAB	
CN[C@H]1CCCNCC1	82666745	VXWXWODKHSGZQL-ZETCQYMHSA-N	128.219	0.348	0	40	ACAB	in-vitro
CNC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C	82923544	RSUYBXQLHSDMIF-CRCLSJGQSA-N	171.196	0.089	0	40	ACAB	
COC(OC)[C@H](N)c1cccnc1	86451855	HNEFFJVOCXSQDB-MRVPVSSYSA-N	182.223	0.700	0	40	ACAB	in-vitro
C[C@H]1NCCC[C@H]1C(=O)N1CCCC1	87121789	XDJUBZAIHGLHHP-NXEZZACHSA-N	196.294	0.997	0	40	ACAB	
O=c1nc[nH]c2cc(Cl)cnc12	90495253	CRWBTPSWGWPGRD-UHFFFAOYSA-N	181.582	0.972	0	40	ACAB	
CC(C)N1C[C@@H](C(=N)N)CC1=O	90770446	YLBQELHUNTZIOY-LURJTMIESA-N	169.228	0.179	0	40	ACAB	
Cc1cc2[nH]c(=O)[nH]c(=O)c2s1	91306019	PIZHAUJWNOWGDX-UHFFFAOYSA-N	182.204	0.586	0	40	ACAB	
CCOC(=O)[C@H]1C(=O)NC(C)=N[C@H]1C	98086087	SPKOUTLCXCMIJO-CAHLUQPWSA-N	198.222	0.102	0	40	ACAB	
COc1ccc(N2CCNCC2)nc1	98213730	PXLUQPNNBGBDGO-UHFFFAOYSA-N	193.250	0.500	0	40	ACAB	in-vitro
NC1C[C@H]2CCC[C@H](C1)C2O	100426826	UZLFCMZBFKPCLW-PZYMCFGQSA-N	155.241	0.885	0	40	ACAB	
O=C1C[C@H]2CC[C@H](C1)O2	102237213	XWUJGUIPMCLRBE-RNFRBKRXSA-N	126.155	0.897	0	40	ACAB	
C[C@]1(C(=O)O)C[C@@H](N)C1	103536494	BGWPVFAAAKGBOU-SJEUGXSHSA-N	129.159	0.198	0	40	ACAB	
C[C@H]1NCCC[C@@H]1N(C)C	107259633	FRKBRPAKOHHAKF-SFYZADRCSA-N	142.246	0.689	0	40	ACAB	
Clc1cnn2c1CNCC2	107326835	FJBLXYCQMFGZSL-UHFFFAOYSA-N	157.604	0.640	0	40	ACAB	
COC(=O)[C@]1(N)CC[C@H]1C	211894365	PGEZFAMUYBMWMH-VDTYLAMSSA-N	143.186	0.287	0	40	ACAB	
C[C@H]1CNCC2(CCCC2)N1	212959774	YGBLPCAAJVBKQS-QMMMGPOBSA-N	154.257	0.881	0	40	ACAB	
O=C(O)[C@H]1C[C@H]1Cc1cncnc1	217825258	ZUFJMGRIVNUPEN-SFYZADRCSA-N	178.191	0.740	0	40	ACAB	
NC[C@@H]1CCO[C@@H]1C(F)F	225755566	COQNRXIMNMIAHU-WHFBIAKZSA-N	151.156	0.615	0	40	ACAB	
COC(=O)Cc1cc(C)nnc1C	225756355	VPFCZRLYCLCFLC-UHFFFAOYSA-N	180.207	0.809	0	40	ACAB	
CCN[C@@H]1COC2(COC2)C1	575496886	BUCMUSJCFKIJAY-ZETCQYMHSA-N	157.213	0.154	0	40	ACAB	
CCn1nnnc1-c1cccc(O)n1	685938152	KUDCJCYKIRJSCV-UHFFFAOYSA-N	191.194	0.461	0	40	ACAB	
CN(c1ncccn1)[C@H]1CCC[C@H]1O	709626547	LRQFMNOOFUHQKV-DTWKUNHWSA-N	193.250	0.826	0	40	ACAB	
C[C@]1(O)CC[C@@H]1N1CCOCC1	1772715872	FLYTWGJVKJFERP-IUCAKERBSA-N	171.240	0.232	0	40	ACAB	
O=C(O)/C=C/c1ccncn1	1721243	PPMHSAQFDNOZAL-OWOJBTEDSA-N	150.137	0.574	0	40	ACAB	in-vitro
C[C@@H](O)C(=O)NCc1ccccc1	2042855	SYZQHWOGYNEXNG-MRVPVSSYSA-N	179.219	0.684	0	40	ACAB	
CC(C)(C)[C@H](N)P(=O)(O)O	2573155	OZTDKZBAEQVCEE-SCSAIBSYSA-N	167.145	0.495	0	40	ACAB	
CCCCN1CCC(N)=NC1=O	3887782	QIWCIFXYGMXGGC-UHFFFAOYSA-N	169.228	0.969	0	40	ACAB	
C[C@H](N[C@H](C)[C@@H](C)O)[C@@H](C)O	4582821	BVXKSRVXGSQWLE-ULAWRXDQSA-N	161.245	0.115	0	40	ACAB	
CC(C)[C@@H]1CC(=O)N[C@H]1C(=O)O	4897367	WFQXXZJFCIOVCE-CAHLUQPWSA-N	171.196	0.232	0	40	ACAB	
CCS(=O)(=O)NCCC(C)C	6048739	HWBZKUACIVSYIO-UHFFFAOYSA-N	179.285	0.972	0	40	ACAB	
COC(=O)[C@@](C)(OC)SC	6482051	LHOYFSISQKYEHS-LURJTMIESA-N	164.226	0.885	0	40	ACAB	
NC(=O)c1c[nH]c2ccccc2c1=O	8691828	CVAWACBLSANHSQ-UHFFFAOYSA-N	188.186	0.627	0	40	ACAB	in-vitro
c1cn2c(n1)NCC2	11920166	ISIOZKZXXAFJTG-UHFFFAOYSA-N	109.132	0.309	0	40	ACAB	in-vitro
OCC(F)(F)Cl	14628424	KWSLNKPYNZTHLJ-UHFFFAOYSA-N	116.494	0.810	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H](N)C(=O)NC	19439066	PCWZFJQSFIEREL-NTSWFWBYSA-N	144.218	0.106	0	40	ACAB	
O=C(O)c1nnc2ccccn12	20267995	OIPIELUKBZODKD-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
O=C1NC[C@@H]2CCC[C@H]12	34141706	RLEPMHBHXGEBBX-WDSKDSINSA-N	125.171	0.533	0	40	ACAB	
O=[N+]([O-])CCC1OCCCO1	34617850	XKNDPOWZJGBZBB-UHFFFAOYSA-N	161.157	0.416	0	40	ACAB	
CCc1nnnn1-c1ccccc1N	35221574	RKDBAIPIRPUNSD-UHFFFAOYSA-N	189.222	0.807	0	40	ACAB	in-vitro
CN(C[C@@H]1CCCN1)C1CC1	37081297	CHCZBHBNZPBIAD-QMMMGPOBSA-N	154.257	0.833	0	40	ACAB	
COC(=O)c1cc(Cl)cc[n+]1[O-]	38312606	FFCBDGWNWHDOFD-UHFFFAOYSA-N	187.582	0.760	0	40	ACAB	
O=C(O)c1cnn(-c2cnccn2)c1	43299386	BHIYLFKPRJUWOG-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
COC(=O)[C@H](C)c1cnn(C)c1	52248337	GOVILENCRWCRAA-ZCFIWIBFSA-N	168.196	0.697	0	40	ACAB	
Nc1ccnc(C=O)c1	59682427	ZYUBKKLABNQIDE-UHFFFAOYSA-N	122.127	0.476	0	40	ACAB	
NC[C@H](O)Cc1ccc(F)cc1F	71499964	SVFBKCGGWJHCNR-MRVPVSSYSA-N	187.189	0.827	0	40	ACAB	in-vitro
Cc1noc2c1cc(C=O)c(=O)n2C	72220522	SRLSOOWYJYWJIO-UHFFFAOYSA-N	192.174	0.647	0	40	ACAB	
O=C1NCC[C@@H]2C=CC=C[C@@H]12	77869075	LKFYWEGWCBDTTB-JGVFFNPUSA-N	149.193	0.865	0	40	ACAB	
Cn1c2c(cc(N)c1=O)CCCC2	82521218	KOEGMQOBXONXJT-UHFFFAOYSA-N	178.235	0.846	0	40	ACAB	
CC1(C)CC(CN)(CO)C1	83162055	KVXAUCCBQXOOPV-UHFFFAOYSA-N	143.230	0.744	0	40	ACAB	
CCn1c(=O)[nH]c2c(Cl)ncnc21	85343102	MUKLCXNZEVEJGZ-UHFFFAOYSA-N	198.613	0.793	0	40	ACAB	
C1C[C@@H]2COC[C@@H](C1)N2	100145572	DVVZRIIREIUXSR-RNFRBKRXSA-N	127.187	0.527	0	40	ACAB	
COC(=O)[C@H](F)C(C)=O	100218283	FXZAMEPLYGXHJI-SCSAIBSYSA-N	134.106	0.087	0	40	ACAB	
CCOC(=O)/C(NC(C)=O)=C(/C)O	101157731	YHWKBPAQMGKZGN-FNORWQNLSA-N	187.195	0.475	0	40	ACAB	
Cc1nnc(C2(N)CC2)[nH]1	104599169	ALLOKMCUQHOWEB-UHFFFAOYSA-N	138.174	0.061	0	40	ACAB	
OC[C@@H]1C[C@H]2C[C@H]1CC21OCCO1	117178241	PWDZHUDNBQRZPA-XHNCKOQMSA-N	184.235	0.768	0	40	ACAB	
CC(C)(C)OC(=O)N[C@@H]1CC12CNC2	214110695	HALMBSVCAYSZSJ-SSDOTTSWSA-N	198.266	0.873	0	40	ACAB	
CN[C@H]1C[C@]1(C)COC	218694121	HEYYWZKGDYZDTM-NKWVEPMBSA-N	129.203	0.631	0	40	ACAB	
CC(=O)OC[C@H]1CC[C@@H]1CO	238166293	ULMCYJQQTKKLOY-HTQZYQBOSA-N	158.197	0.568	0	40	ACAB	
O[C@H]1COC[C@H]1N1C[C@H]2CC[C@H]1C2	306713494	XTOZMDXAXCNQMU-QEYWKRMJSA-N	183.251	0.230	0	40	ACAB	
COC(=O)[C@]12CCCN1[C@H](CO)CC2	1911531235	OPKRTCCJBWHLAU-WCBMZHEXSA-N	199.250	0.149	0	40	ACAB	
CC1=CC(=O)N(c2cccnc2)C1=O	66381	ZZVKAHYQAVEEER-UHFFFAOYSA-N	188.186	0.901	0	40	ACAB	
CC[n+]1cccc(C(N)=O)c1	1571303	MPKRPVGFHWRJNN-UHFFFAOYSA-O	151.189	0.093	0	40	ACAB	
Nc1ccccc1C[C@@H](O)C(=O)O	1594969	YATBGNKFZKBQRH-MRVPVSSYSA-N	181.191	0.257	0	40	ACAB	
CN1C(=O)CSC(C)(C)C1=O	1752180	OLBKCYBYKLZQGR-UHFFFAOYSA-N	173.237	0.497	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H](CC)CN1	4203180	CKBSFVQGQNNQNH-HTQZYQBOSA-N	171.240	0.938	0	40	ACAB	
CC(C)[C@H]1CC(=O)N[C@@H]1C(=O)O	4897366	WFQXXZJFCIOVCE-VDTYLAMSSA-N	171.196	0.232	0	40	ACAB	
CC(=O)[C@H]1COC(=O)C1	5167010	MJHVRJCMYGXHKK-RXMQYKEDSA-N	128.127	0.139	0	40	ACAB	
COC(=O)Nc1nncs1	5526248	AASPAXYTLRXWEC-UHFFFAOYSA-N	159.170	0.716	0	40	ACAB	
CNC(=O)NCc1ccco1	9875485	LTWTZLKSYJZNME-UHFFFAOYSA-N	154.169	0.709	0	40	ACAB	
CSc1noc(N)n1	16939852	QMHFEVITMKZCAB-UHFFFAOYSA-N	131.160	0.374	0	40	ACAB	in-vitro
CC(C)N[C@H]1CCC[C@H]1O	17140750	AZUSHKCNISJDDH-JGVFFNPUSA-N	143.230	0.898	0	40	ACAB	
C[C@H]1CN2CCC[C@@H]2CN1	23162784	ZUILOGVUGKBLHW-JGVFFNPUSA-N	140.230	0.443	0	40	ACAB	in-vitro
C[C@@H](O)[C@@H]1CCCN1	34278485	IEBYUZARWOFDSE-RITPCOANSA-N	115.176	0.119	0	40	ACAB	
COC(=O)CNC(=O)c1ccc(C)o1	35154006	NWJGQAGSTMEFSG-UHFFFAOYSA-N	197.190	0.491	0	40	ACAB	
O=C(N[C@H]1CCCNC1)C1CC1	37116459	XOXSBDNCEBIBQH-QMMMGPOBSA-N	168.240	0.265	0	40	ACAB	
CC1(C)CCNC(=O)C1	38886912	DTOQVACKCYCLKA-UHFFFAOYSA-N	127.187	0.923	0	40	ACAB	in-vitro
OC12C[C@@H]3CC(C[C@@H](C3)C1)N2	39243844	GDXRKFUTKCESNH-QPIHLSAKSA-N	153.225	0.857	0	40	ACAB	
OC[C@@H]1CCCCN1c1ccncn1	40863616	HCWSUOBUBDJNDX-VIFPVBQESA-N	193.250	0.828	0	40	ACAB	in-vitro
NCc1cnc(N)s1	41023139	YVCRAVNZOVGDKJ-UHFFFAOYSA-N	129.188	0.184	0	40	ACAB	
C[C@@H](N)[C@@H](C)N1CCOCC1	41053710	GUSHEMUDDUPEBZ-HTQZYQBOSA-N	158.245	0.054	0	40	ACAB	in-vitro
O[C@H]1C[C@@H]2[C@H]3C=C[C@@H]3[C@@H]12	43761911	HJPVPWWTCXGCNP-YOWKYNACSA-N	122.167	0.799	0	40	ACAB	
O=C(O)c1cccc2c1C(=O)O[C@@H]2O	44018810	JDOLHKIOQHFKFC-QMMMGPOBSA-N	194.142	0.546	0	40	ACAB	
c1ccc(N[C@@H]2CCNC2)nc1	52093692	HEMVTRSSBJCRGX-MRVPVSSYSA-N	163.224	0.855	0	40	ACAB	
C1CO[C@H](c2nnc3n2CCNC3)C1	53709414	RWMTWLXTHIAHNS-ZETCQYMHSA-N	194.238	0.233	0	40	ACAB	
C[C@@H](CO)N[C@H]1CCCSC1	61573011	NEOUJPUMKRAYHS-YUMQZZPRSA-N	175.297	0.852	0	40	ACAB	
CCS(=O)(=O)C[C@@H](C)NC	68590557	ZFMYMLQDWIHUGT-ZCFIWIBFSA-N	165.258	0.029	0	40	ACAB	in-vitro
NC(=O)c1ccc(-n2cnnc2)cc1	70461743	PKSGTENJRHWCFV-UHFFFAOYSA-N	188.190	0.366	0	40	ACAB	
COc1cc(C(N)=O)ccc1N	71009932	IMIFTBDWIPJACS-UHFFFAOYSA-N	166.180	0.376	0	40	ACAB	in-vitro
CC(=O)NCc1nccc(C)n1	72206905	WHKPNLZKFSUVNL-UHFFFAOYSA-N	165.196	0.421	0	40	ACAB	
C[C@H]1CC(C(=O)O)C[C@H](C)N1	72206933	ZFUAHVNAKAJLAL-WDSKDSINSA-N	157.213	0.848	0	40	ACAB	
O=C1C[C@@H](O)[C@@H](O)c2ccccc21	77031611	NOCQQUBFJURTDN-ZJUUUORDSA-N	178.187	0.667	0	40	ACAB	biogenic
OCC[C@H]1CCCOC1	78676391	YEQNKCUQFRSBHF-SSDOTTSWSA-N	130.187	0.795	0	40	ACAB	in-vitro
Cn1ccnc1[C@H](O)[C@H]1CCCNC1	82162682	QURDQNIRJVSKQD-DTWKUNHWSA-N	195.266	0.453	0	40	ACAB	in-vitro
Cc1nc(C)c(CN)[nH]1	82320743	GEZOFSFHYQGWNK-UHFFFAOYSA-N	125.175	0.485	0	40	ACAB	
CCn1nc(C)cc(C(=O)O)c1=O	82449359	ZDFUVPBYZBLOIK-UHFFFAOYSA-N	182.179	0.270	0	40	ACAB	
Cc1nc(CO)sc1C(=O)O	83340159	QISGTVFTDHJGLX-UHFFFAOYSA-N	173.193	0.642	0	40	ACAB	
CC[C@@H]1CNC[C@@]2(CCOC2)O1	83472548	CDYCWZNLDCNPTB-RKDXNWHRSA-N	171.240	0.544	0	40	ACAB	in-vitro
NCc1nnc(C2CC2)n1C1CC1	95348191	RJYISRFFNVECTQ-UHFFFAOYSA-N	178.239	0.949	0	40	ACAB	in-vitro
O=C1NCc2c(Cl)ccnc21	95616507	HFMIDEZZRMURRV-UHFFFAOYSA-N	168.583	0.978	0	40	ACAB	
C[C@@H](O)[C@H](N)C(F)(F)F	95760712	MAINWOGXJHYRLE-GBXIJSLDSA-N	143.108	0.257	0	40	ACAB	
Nc1cnc(F)cc1F	95830354	MTWWHMIMPCEHQL-UHFFFAOYSA-N	130.097	0.942	0	40	ACAB	
NCc1cn(CC2CC2)ccc1=O	96510544	WZWVEXWJIYSNCU-UHFFFAOYSA-N	178.235	0.717	0	40	ACAB	
O[C@@H]1CCN(CC[C@@H]2CCCCN2)C1	100464920	GLDOVZMBTYZZBC-WDEREUQCSA-N	198.310	0.585	0	40	ACAB	
N[C@]1(C(=O)O)CCC[C@H]2C[C@@H]21	101343814	QNXAZDGQFJIRLB-VMHSAVOQSA-N	155.197	0.589	0	40	ACAB	
O=C1NC[C@H]2CC[C@H]12	104628542	HZOXLGTZNQCUPO-UHNVWZDZSA-N	111.144	0.142	0	40	ACAB	
Nc1ccc(CO)c(C=O)c1	143981238	LYDKBWBQEKMFHG-UHFFFAOYSA-N	151.165	0.574	0	40	ACAB	
C[C@@H]1OB(B2O[C@@H](C)[C@@H](C)O2)O[C@@H]1C	195881000	PXOIZSANKBSZEY-KVFPUHGPSA-N	197.836	0.689	0	40	ACAB	
NCc1cccc2[nH]nc(C(=O)O)c12	214625092	KQDNQXSQFVMTGV-UHFFFAOYSA-N	191.190	0.720	0	40	ACAB	
O=C1COC12CCCC2	238607221	VVCREGISBSCWOM-UHFFFAOYSA-N	126.155	0.899	0	40	ACAB	
CN(C)[C@H]1CC[C@H](N(C)CCN)CC1	242547683	KSALKFYOWHZAIE-XYPYZODXSA-N	199.342	0.750	0	40	ACAB	
CCOc1nn(C)cc1C=O	256053532	RUZLNHPGTLWUDT-UHFFFAOYSA-N	154.169	0.631	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@@H]1CO	259936872	BGZYKNGWFHOYNS-RQJHMYQMSA-N	158.197	0.568	0	40	ACAB	
O=C(N[C@@H]1CC[C@H]1O)C1CC1	307343258	LLBJPLQCTNVVSL-RNFRBKRXSA-N	155.197	0.036	0	40	ACAB	
CC[C@@H](CO)N1CCc2nc[nH]c2C1	929069984	PGBOTMMMCGEVDM-QMMMGPOBSA-N	195.266	0.539	0	40	ACAB	
CC1(C)C[C@](C)(O)ON1C=O	302981	AARRTLNFTMGFLN-SSDOTTSWSA-N	159.185	0.267	0	40	ACAB	
CN(C)C(=O)C1CCC1	1583309	KYJXFJJPTBJREV-UHFFFAOYSA-N	127.187	0.875	0	40	ACAB	in-vitro
CCN1CC[C@H]2OCO[C@@H]2C1	1719345	YCVFQZIUQQPVAN-HTQZYQBOSA-N	157.213	0.454	0	40	ACAB	
CC(C)(C)c1n[nH]c(=S)n1N	3277783	BMVRIMOCVZOKME-UHFFFAOYSA-N	172.257	0.952	0	40	ACAB	
C[C@@H](O)C[C@@H]1CCCCN1	3610643	GFKFBLJVPWRDEL-SFYZADRCSA-N	143.230	0.899	0	40	ACAB	in-vitro
CC(C)CNC(=O)[C@@H]1CCCO1	5384289	NIRVVFWBHLPBRK-QMMMGPOBSA-N	171.240	0.938	0	40	ACAB	
O[C@H]1CCC2C1C1CC[C@@H](O)C21	12479221	CFYUQSXXJZGPEE-NYLIQKRZSA-N	168.236	0.774	0	40	ACAB	
C[C@@H]1NCCc2ccnnc21	20973645	WTVVFHQCZSJJQS-LURJTMIESA-N	149.197	0.683	0	40	ACAB	
CO[C@H](CO)C(C)C	34183502	XBSOZTQTGNCDCA-ZCFIWIBFSA-N	118.176	0.650	0	40	ACAB	in-vitro
CC(=O)N1CCC(OCCO)CC1	34206821	NJCJXKIBQLPVPM-UHFFFAOYSA-N	187.239	0.006	0	40	ACAB	
CC(C)NC[C@H]1CCN(C)C1	37484721	KESXBNPKVZCWSP-SECBINFHSA-N	156.273	0.936	0	40	ACAB	
O[C@@H]1CCC[C@H]1NCC1CC1	37689615	UDSNGPOMJHQQCZ-RKDXNWHRSA-N	155.241	0.899	0	40	ACAB	
CN(C)C12CCN(CC1)CC2	38886835	GTAYPLPQPVBSCV-UHFFFAOYSA-N	154.257	0.786	0	40	ACAB	
CC1(C)CCN[C@H](C(=O)O)C1	38949068	VBHONAOOBDQJTP-LURJTMIESA-N	157.213	0.849	0	40	ACAB	in-vitro
COCCOc1ccnc(CO)c1C	39117605	OJXBKDFFQFGLTF-UHFFFAOYSA-N	197.234	0.908	0	40	ACAB	
O=C(O[C@H]1CCNC1)c1cccnc1	42769519	FDEWQLUWMIYSNI-VIFPVBQESA-N	192.218	0.600	0	40	ACAB	
CCc1cc(O)nc(N[N+](=O)[O-])n1	45950284	OOTVXOKMIGWCKW-UHFFFAOYSA-N	184.155	0.348	0	40	ACAB	
CCOc1cccc(CO)n1	51043081	VVLAGYGCPZFAQX-UHFFFAOYSA-N	153.181	0.973	0	40	ACAB	in-vitro
CC(C)(C)C(=O)CS(C)(=O)=O	52788596	BIWGATANNPMMBP-UHFFFAOYSA-N	178.253	0.646	0	40	ACAB	in-vitro
NCC1CCN(c2cccnn2)CC1	52831573	WLYHGLXPWGZNLN-UHFFFAOYSA-N	192.266	0.652	0	40	ACAB	
Cn1ncnc1[C@H]1CCCNC1	54498653	QFAIHZSCCYZPSW-ZETCQYMHSA-N	166.228	0.282	0	40	ACAB	
CC[C@@]1(C(=O)O)CCNC1	62878600	XDOVGXXGEKFORU-SSDOTTSWSA-N	143.186	0.461	0	40	ACAB	in-vitro
COCC(=O)N1CCSCC1	70226981	KQOQPDTXGGHHDZ-UHFFFAOYSA-N	175.253	0.208	0	40	ACAB	
C[C@H](O)[C@]1(C)CCCO1	79927399	MBKSTGJPHCKRJC-BQBZGAKWSA-N	130.187	0.936	0	40	ACAB	in-vitro
NC[C@H]1CC[C@H]1CF	82163065	XSNOQHJFYRWETK-NTSWFWBYSA-N	117.167	0.941	0	40	ACAB	
NC1=N[C@H]2C(=O)CCC[C@H]2S1	91252900	ZYDADERIVJFAQZ-RITPCOANSA-N	170.237	0.538	0	40	ACAB	
CCc1cnn(CCN)c1	96528838	YCNZJCSZSWNVHU-UHFFFAOYSA-N	139.202	0.404	0	40	ACAB	
O=C(O)[C@]12CNCC[C@@H]1C2	100450849	PLUWVUSFPGLDMG-IYSWYEEDSA-N	141.170	0.071	0	40	ACAB	
CC1(C)[C@@H](N)C[C@@H]1CN	104561814	NYPNUOOFRNXFCT-RITPCOANSA-N	128.219	0.319	0	40	ACAB	
O=C1NC[C@@H]2CC[C@H]12	104628534	HZOXLGTZNQCUPO-WHFBIAKZSA-N	111.144	0.142	0	40	ACAB	
C[C@@H]1C[C@](C)(O)CCN1	107114857	DSSNRINCDHFRRK-RNFRBKRXSA-N	129.203	0.509	0	40	ACAB	in-vitro
c1cn2nccc2c(-n2cncn2)n1	157032350	HWDHVTRGXWJKPZ-UHFFFAOYSA-N	186.178	0.310	0	40	ACAB	
CC(C)[C@H](N)Cn1ccnn1	169726485	UAASKDIQYJCLMG-SSDOTTSWSA-N	154.217	0.261	0	40	ACAB	
C1CNC2(CCC2)COC1	306145279	AHDHADWSWRZUDK-UHFFFAOYSA-N	141.214	0.919	0	40	ACAB	
Cn1ncc2c1[C@@H](N)CCS2	575410744	DXQFQIVZLSEUGO-YFKPBYRVSA-N	169.253	0.916	0	40	ACAB	
Fc1cnc(OC2COC2)nc1	585652279	WTPODVDLUXKPAD-UHFFFAOYSA-N	170.143	0.393	0	40	ACAB	
c1cnc(OC2COC2)cn1	585655200	WRMDDMNNGJHQFG-UHFFFAOYSA-N	152.153	0.254	0	40	ACAB	
NC(=O)[C@H]1CCCC[C@H]1C(=O)O	136544	LNNRRNLGMOUZCT-NTSWFWBYSA-N	171.196	0.363	0	40	ACAB	
CO[C@@H]1CCC[C@H](N)C1	1615486	JQGZGROVQGEGIO-NKWVEPMBSA-N	129.203	0.903	0	40	ACAB	in-vitro
C[C@H](N)CC(C)(C)N	1679569	PCXAQLMRLMZKRL-YFKPBYRVSA-N	116.208	0.461	0	40	ACAB	
c1cnc(N2CCCNCC2)cn1	3716226	ZIPUZQXWPDCSAS-UHFFFAOYSA-N	178.239	0.276	0	40	ACAB	in-vitro
CC(C)(O)CCC[C@](C)(O)C(=O)O	3846205	ZMFXPYZGITXSED-VIFPVBQESA-N	190.239	0.763	0	40	ACAB	
Cc1ccc(NC(=O)CN)cc1	4201697	GLNSGCFQUWUWLB-UHFFFAOYSA-N	164.208	0.892	0	40	ACAB	in-vitro
COCCNC(=O)C(C)(C)C	5283901	ZKFNBDAVVGLYMI-UHFFFAOYSA-N	159.229	0.795	0	40	ACAB	
O[C@@H]1CC[C@@H]2S[C@H]1CC[C@H]2O	5600483	YWPNTOFLNJJRGE-NGJRWZKOSA-N	174.265	0.766	0	40	ACAB	
Nc1nc(-c2ccc(F)cc2)cn1N	5614127	NAHOENQRRFVZSM-UHFFFAOYSA-N	192.197	0.985	0	40	ACAB	
CCS(=O)(=O)Nc1cccnc1	5923948	DRODQORDGNOZEA-UHFFFAOYSA-N	186.236	0.843	0	40	ACAB	in-vitro
N[C@@H](C1CC1)[C@H]1COCCO1	17764791	CMGDXLIPLTXFAJ-SFYZADRCSA-N	157.213	0.139	0	40	ACAB	
CN(C)C[C@@H]1[C@@H](O)C2CCN1CC2	19366217	QCSQYKDYQANCJV-ZJUUUORDSA-N	184.283	0.003	0	40	ACAB	
CN(C)CCCNCCN(C)C	20054106	PVPWNDNHDCZANM-UHFFFAOYSA-N	173.304	0.089	0	40	ACAB	
N[C@@H]1CC(c2ccccc2)=NNC1=O	20198450	KMHGNSCZLRRRHQ-MRVPVSSYSA-N	189.218	0.238	0	40	ACAB	
CC[C@](C)(C(=O)OC)N(C)C	22123432	MOSLCHFBBFARQK-MRVPVSSYSA-N	159.229	0.890	0	40	ACAB	
CCCCNC(=N)NC#N	31600567	MHDCDPXQCUJWCH-UHFFFAOYSA-N	140.190	0.382	0	40	ACAB	
C[C@@]12C(=O)NC(=O)[C@@H]1[C@@H]1C=C[C@H]2C1	34075908	HBCGNGXLGBFWSI-NUMRIWBASA-N	177.203	0.471	0	40	ACAB	
C[C@H]1CCNC[C@@H]1C(=O)O	34119855	WKOFYEXTIWYYNM-WDSKDSINSA-N	143.186	0.317	0	40	ACAB	
Nc1cccc([C@H](O)CO)c1	34425501	WLEZORZJBMDTIJ-MRVPVSSYSA-N	153.181	0.295	0	40	ACAB	in-vitro
CC(=O)[C@H]1CCN(C)C1=O	34463253	FNRBNSZXDRIQCZ-ZCFIWIBFSA-N	141.170	0.054	0	40	ACAB	
O[C@H]1CSc2nccn2C1	35576837	NLCNMLXTZXABIW-RXMQYKEDSA-N	156.210	0.350	0	40	ACAB	
O=C1CNCCN1c1nccs1	39114398	UUMBVANEHFCYKY-UHFFFAOYSA-N	183.236	0.079	0	40	ACAB	
O[C@H]1C[C@H]2[C@H]3C=C[C@@H]3[C@@H]12	43761909	HJPVPWWTCXGCNP-DMHSOCPYSA-N	122.167	0.799	0	40	ACAB	
Nc1c[nH]c2nccc(C=O)c12	44712613	LENNKEQVJGKAJN-UHFFFAOYSA-N	161.164	0.958	0	40	ACAB	
CN1CCC(NC(=O)N(C)C)CC1	60313114	WDMQNQCBLXTVOL-UHFFFAOYSA-N	185.271	0.352	0	40	ACAB	
CCCC(=O)NCc1ccnn1C	70226372	PKLSIJLMTIGJLW-UHFFFAOYSA-N	181.239	0.836	0	40	ACAB	
C[C@H](NC(=O)CN)c1nccs1	70634151	VIOAARSMLKEROU-YFKPBYRVSA-N	185.252	0.279	0	40	ACAB	
CC[C@H](O)c1ccc(=O)[nH]c1	72225654	MPSSEDPWHXYFST-ZETCQYMHSA-N	153.181	0.818	0	40	ACAB	
NN1CCCC(F)(F)C1	79033401	QIFZYYCRZCRTFA-UHFFFAOYSA-N	136.145	0.591	0	40	ACAB	
COC(=O)[C@H]1C=C[C@H](CO)C1	79036512	VBQMHKQWJRMQIP-BQBZGAKWSA-N	156.181	0.344	0	40	ACAB	
Nc1nnc([C@@H]2CCCN2)o1	82522490	INDUAQSDCUZBAA-BYPYZUCNSA-N	154.173	0.076	0	40	ACAB	
NCc1cccn2ncnc12	82840066	QYPGFDZNOLKUQK-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
CC1(C)CNC[C@@H](CC(=O)O)O1	87204776	ONGVAFMXVCXFMU-ZCFIWIBFSA-N	173.212	0.228	0	40	ACAB	
Cc1nc2c(C(=O)O)ccnc2[nH]1	89157423	CDKPOCJEKAUMMH-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	in-vitro
C1COC2(CCN1)CCOCC2	95883544	XGGXIYRWPLEVRV-UHFFFAOYSA-N	171.240	0.546	0	40	ACAB	in-vitro
COC(=O)CCc1c(C)noc1O	95942457	ZURHRGPLHTWAHZ-UHFFFAOYSA-N	185.179	0.794	0	40	ACAB	
CCOC(=O)C1=C(O)COCC1	100093855	VOKQEANCCLGFQI-UHFFFAOYSA-N	172.180	0.782	0	40	ACAB	
c1ncc2c(n1)C[C@H]1CC[C@H]2N1	100123174	OTYQMHKAYHPBDY-HTRCEHHLSA-N	161.208	0.826	0	40	ACAB	
CN[C@H]1CC[C@H](N)CC1	100809311	OBLKGLNRMMXCFW-KNVOCYPGSA-N	128.219	0.476	0	40	ACAB	
O=C1[C@H]2[C@@H]3[C@H]4[C@H]2C(=O)[C@@H]2[C@@H]4C=C[C@@H]3[C@@H]12	104952491	QRAUHJYDFILDKP-YDWOAKCUSA-N	186.210	0.678	0	40	ACAB	
CON(C)C(=O)[C@@H]1CC1(F)F	115927903	FYLMKTMZAFPDQJ-BYPYZUCNSA-N	165.139	0.661	0	40	ACAB	
O=C1NC(=O)[C@H](CCC(F)(F)F)N1	148952099	SXHNKTVRBDLLOL-VKHMYHEASA-N	196.128	0.537	0	40	ACAB	
CC(C)[C@@H](O)C1CNC1	167522508	KIACQOMFJQFCSF-SSDOTTSWSA-N	129.203	0.223	0	40	ACAB	
CC1(C)C[C@@]1(N)CO	215035059	XWALSTDMIDQTIK-ZCFIWIBFSA-N	115.176	0.106	0	40	ACAB	
Sc1nnc(Cn2ccnc2)o1	227144355	ZEHNLVLVKSOAIE-UHFFFAOYSA-N	182.208	0.603	0	40	ACAB	
COC(=O)c1ccnc(NN)c1	229794897	UEEKDAVOQSTZMZ-UHFFFAOYSA-N	167.168	0.154	0	40	ACAB	
CCOC(=O)[C@H]1OC2(CCCC2)C1=O	238276537	AQIZJJUFJGCVLS-ZETCQYMHSA-N	198.218	0.830	0	40	ACAB	
N[C@H]1CCC[C@@H]1OCc1c[nH]cn1	257198217	WJNDBGZSQVCRKB-IUCAKERBSA-N	181.239	0.806	0	40	ACAB	
NCc1nncn1Cc1cccs1	575415173	RFOJJWZKCXFQME-UHFFFAOYSA-N	194.263	0.847	0	40	ACAB	
CCCn1cc(N)c(C(=O)NC)n1	685936535	DSIJQTZBDKQDGE-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
O=C(NC1CCOCC1)[C@H]1CCOC1	1251307372	YGJULSFSGUPQPO-QMMMGPOBSA-N	199.250	0.318	0	40	ACAB	
OCCN(CCO)c1ccc(O)cc1	1600840	DBXKIYHVQNCBRQ-UHFFFAOYSA-N	197.234	0.183	0	40	ACAB	
O=c1nc(NO)ccn1[C@@H]1CCCO1	1699608	RBVWISKSYIRZRO-ZETCQYMHSA-N	197.194	0.353	0	40	ACAB	
CN(C)C(C)(C)P(=O)(O)O	1720881	HVSSPBKNHSSGDA-UHFFFAOYSA-N	167.145	0.462	0	40	ACAB	
CCC1=N[C@@H](C)CN1	2040159	SHYARJUKNREDGB-YFKPBYRVSA-N	112.176	0.787	0	40	ACAB	
CCOC(=O)[C@H](N)CCCCN	2555771	CZEPJJXZASVXQF-SSDOTTSWSA-N	174.244	0.006	0	40	ACAB	
CC(C)C[C@H](O)CC(=O)O	3649919	SCAWECGFPWPHAR-LURJTMIESA-N	146.186	0.868	0	40	ACAB	endogenous,in-man
CN(C[C@H](O)CN)c1ccccc1	5423054	HAJBMSKVWATVDJ-SNVBAGLBSA-N	180.251	0.442	0	40	ACAB	
CC(=O)O[C@H]1C[C@H]2CC(=O)C[C@@H]1N2C	5711976	KGAJUIASUVGIAG-JEZHCXPESA-N	197.234	0.354	0	40	ACAB	
C[C@H](O)CNCc1ccco1	7519367	SKRWCKYQKDQMAN-ZETCQYMHSA-N	155.197	0.750	0	40	ACAB	
CCN1C(=O)[C@@H]2CCCN2C1=O	12950526	NUDFGIGJABCLBQ-LURJTMIESA-N	168.196	0.433	0	40	ACAB	
CN(C)C(=O)C1CCOCC1	13466593	SKBXXZBWCIRDFH-UHFFFAOYSA-N	157.213	0.501	0	40	ACAB	in-vitro
NC(=O)CN1CCCCCC1	14194707	SGNIOVNJCXQXOD-UHFFFAOYSA-N	156.229	0.348	0	40	ACAB	
N[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO	32098957	PDEGCYLJROJFDB-FKSUSPILSA-N	139.198	0.128	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@@H](C)NC1	34119847	OYSHUSWRSXUWCO-SFYZADRCSA-N	171.240	0.938	0	40	ACAB	
Nc1cccc([C@@H](O)C(=O)O)c1	34128462	CSCYUKHWQGONIX-SSDOTTSWSA-N	167.164	0.387	0	40	ACAB	
CSC[C@@H](C)CN	38063969	SKMIZTANAVSWRO-YFKPBYRVSA-N	119.233	0.944	0	40	ACAB	in-vitro
CCOC(=O)Cc1ccncc1N	39225590	WPJVPWFOTVTANX-UHFFFAOYSA-N	180.207	0.769	0	40	ACAB	in-vitro
CN(C)C(=O)c1ccccc1CN	40539258	SZWAJLYWVRXEMN-UHFFFAOYSA-N	178.235	0.847	0	40	ACAB	
C[C@H]1CC[C@](N)(CO)C1	70645229	BQLOTSKFDCQLRE-NKWVEPMBSA-N	129.203	0.496	0	40	ACAB	
Cc1[nH]c(=O)ccc1C=O	72224792	QLXPFQCSBMOUNX-UHFFFAOYSA-N	137.138	0.496	0	40	ACAB	
COC(=O)c1cn2ccnc2nc1N	72332510	VSUMUTPMFPUHLU-UHFFFAOYSA-N	192.178	0.098	0	40	ACAB	
NCc1n[nH]nc1C1CC1	76573692	CRCHNOTUJRNSPU-UHFFFAOYSA-N	138.174	0.141	0	40	ACAB	
CC(C)[C@@]1(O)CCNC1	82462342	AFHVYUHFILFRTI-SSDOTTSWSA-N	129.203	0.367	0	40	ACAB	
COC(=O)c1ccnc(N)c1N	84095385	SLVVBSUMCKZAQX-UHFFFAOYSA-N	167.168	0.033	0	40	ACAB	in-vitro
O[C@H](C(F)F)C1CCNCC1	87687292	HTHMXVOSXCLPHC-LURJTMIESA-N	165.183	0.612	0	40	ACAB	
Nc1cc(C(=O)O)c(F)cn1	95762146	SWXMQSZBMMOIBW-UHFFFAOYSA-N	156.116	0.501	0	40	ACAB	
C=CS(=O)(=O)c1cnoc1	96524228	WWASLGWGSVUDIY-UHFFFAOYSA-N	159.166	0.592	0	40	ACAB	
Nc1nc[nH]c2ccnc1-2	100006777	BCEMGRPBGIVPSD-UHFFFAOYSA-N	134.142	0.492	0	40	ACAB	
CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1N	100079359	UIFFSCXLBNDAFP-MAUMQABQSA-N	183.251	0.923	0	40	ACAB	
FC[C@@]12CCNC[C@H]1C2	100646483	VKXJFGBRBGYUGU-RQJHMYQMSA-N	129.178	0.956	0	40	ACAB	
Cn1nc([C@H]2CCCCN2)cc1O	100652378	ZLXZYEJHCYPWQG-SSDOTTSWSA-N	181.239	0.940	0	40	ACAB	
O=C(O)[C@@]12C[C@H]1CCCN2	100857673	CTEJCUWWERYECB-IYSWYEEDSA-N	141.170	0.213	0	40	ACAB	
OCCN(CCO)C1[C@@H]2CCCC[C@@H]12	105980847	PQPPAWXFIUONEF-NXEZZACHSA-N	199.294	0.462	0	40	ACAB	
Cn1nc(C(=O)O)c2ccncc21	107335818	VTWHCMIGVDLGGE-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
CN1CCC(Oc2cnccn2)CC1	141097987	CFOMPSCXZTWDRX-UHFFFAOYSA-N	193.250	0.950	0	40	ACAB	
O[C@H]1CC[C@H]2C[C@@H]3CCCN2[C@H]13	225801688	NXSOMMRCZJDQIH-XKNYDFJKSA-N	167.252	0.994	0	40	ACAB	
Cc1nn2c(c1N)OC[C@H](F)C2	256051519	JLPJDRBKLSDXIF-RXMQYKEDSA-N	171.175	0.504	0	40	ACAB	
CN(c1ncccn1)[C@@H]1CCC[C@H]1O	709626550	LRQFMNOOFUHQKV-RKDXNWHRSA-N	193.250	0.826	0	40	ACAB	
CCN(C)C(=O)[C@]1(C)CCNC(=O)C1	892397764	SDAJFYZCCYUROW-SNVBAGLBSA-N	198.266	0.381	0	40	ACAB	
CCCN[C@H](C)[C@@H](C)O	1669844	AGCVGLMUNYEEOA-RNFRBKRXSA-N	131.219	0.755	0	40	ACAB	
CCCN[C@@H](C)[C@H](C)O	1669845	AGCVGLMUNYEEOA-BQBZGAKWSA-N	131.219	0.755	0	40	ACAB	
O=C1CC[C@@H]2C[C@H]1CC2=O	1674643	IYXWSYFRYKEOTB-RITPCOANSA-N	138.166	0.945	0	40	ACAB	
CC(C)CCC(C(N)=O)C(N)=O	1710231	LQBNNKXIUFWNBB-UHFFFAOYSA-N	172.228	0.009	0	40	ACAB	
CC(C)(C)n1cc[nH]c1=O	2570596	YLCYXQVKVQEOKC-UHFFFAOYSA-N	140.186	0.931	0	40	ACAB	
C[C@@H]1CN(C)C(=N)S1	5125599	VEWZXPAMIBRPDO-SCSAIBSYSA-N	130.216	0.988	0	40	ACAB	
C1CO[C@H](CNC2CC2)C1	19277264	NECZPVSPSYGACG-QMMMGPOBSA-N	141.214	0.917	0	40	ACAB	
NCCC[C@@H]1CCS(=O)(=O)C1	20269136	QAEDEVYVASDGTH-SSDOTTSWSA-N	177.269	0.160	0	40	ACAB	
Cc1cc(C)n(CN2CCOCC2)n1	20789949	YZZQOIYGHDBSIB-UHFFFAOYSA-N	195.266	0.790	0	40	ACAB	
CCC[C@@H](OC)C(=O)OC	22538733	NHTDLPGAPVMZMC-ZCFIWIBFSA-N	146.186	0.975	0	40	ACAB	
O=C(O)[C@@]12CCCN[C@@H]1C2	32629498	NMVZOHZFNGIUTJ-IYSWYEEDSA-N	141.170	0.213	0	40	ACAB	
CNc1ccnc(C)n1	34189213	QNTYSDDFYFIVME-UHFFFAOYSA-N	123.159	0.827	0	40	ACAB	in-vitro
Cc1oc(C(=O)O)cc1CO	34552589	KCRPFOPFFMDNKH-UHFFFAOYSA-N	156.137	0.779	0	40	ACAB	
NNC[C@H]1CCCCO1	36230952	IKOUNHFXBLUOMN-ZCFIWIBFSA-N	130.191	0.019	0	40	ACAB	in-vitro
CCc1nc(C)c(C)[nH]c1=O	36618543	JLQKQIUTUSRDNF-UHFFFAOYSA-N	152.197	0.949	0	40	ACAB	
CC(C)(C)c1nc(CO)no1	36757671	JONHWJOULPXYCP-UHFFFAOYSA-N	156.185	0.859	0	40	ACAB	in-vitro
CCN(C(C)=O)[C@H]1CCCNC1	37470175	ZLLOCWUTHBPPHJ-VIFPVBQESA-N	170.256	0.607	0	40	ACAB	
C1Cc2c(n[nH]c2C2CC2)CN1	38540605	OHHWBCXMOLDVJK-UHFFFAOYSA-N	163.224	0.933	0	40	ACAB	
CCC(=O)N1CCN[C@@H](C)C1	38995704	JZKIXISHGUQIMN-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	
O=c1[nH]cc(-c2cccnc2)c(=O)[nH]1	39189862	HSCGEQSGPGIADY-UHFFFAOYSA-N	189.174	0.125	0	40	ACAB	
Cc1ccsc1[C@@H](N)C(N)=O	41673421	QIENIEYASRFEBF-RXMQYKEDSA-N	170.237	0.542	0	40	ACAB	
O=C(NCC1(CO)CC1)c1ccco1	49029941	CKZCZQHPIQYREV-UHFFFAOYSA-N	195.218	0.782	0	40	ACAB	
CCC(CC)[C@@H](CN)NC	50269900	GFWUGPKMXGJNMV-MRVPVSSYSA-N	144.262	0.969	0	40	ACAB	
CC[C@H]1C[C@H]1CN	54588223	PLCCCMJDLVVFPX-WDSKDSINSA-N	99.177	0.991	0	40	ACAB	
Cc1ccc(-n2nnnc2CN)cc1	54744497	BDLJHXIAECIJJU-UHFFFAOYSA-N	189.222	0.429	0	40	ACAB	
CN[C@H]1CCC[C@@H]1S(C)(=O)=O	54930197	YVKMTUPGLFXONW-BQBZGAKWSA-N	177.269	0.172	0	40	ACAB	in-vitro
C[C@@H]1[C@H](C(=O)O)C1(F)F	68577127	AVEOEYKDGIQSBO-PWNYCUMCSA-N	136.097	0.972	0	40	ACAB	
CCOC(=O)[C@H](N)CC(F)(F)F	69553754	LWAJBKDTUWYBQM-SCSAIBSYSA-N	185.145	0.829	0	40	ACAB	
CCCC1=NO[C@@H](CN)C1	69978268	FNHIQJVIIMATFJ-SSDOTTSWSA-N	142.202	0.890	0	40	ACAB	
C[C@@H](CN)C(=O)Nc1ccccc1O	70609694	ILIKBOGBMXAUSP-ZETCQYMHSA-N	194.234	0.926	0	40	ACAB	
CCOC(=O)c1csc(NN)n1	75577684	PGSHMZVDJABVOP-UHFFFAOYSA-N	187.224	0.605	0	40	ACAB	
O=C1CNC[C@@H](c2ccccc2)N1	84444358	DEMXBGQFDLAWPO-VIFPVBQESA-N	176.219	0.447	0	40	ACAB	
NC1=CC=C2OCOC[C@@H]2C1	95080306	XKPQEUUUBKGPCX-LURJTMIESA-N	153.181	0.737	0	40	ACAB	
O=C(O)C(F)(F)[C@H]1CCCCN1	98095537	AUTLXTTWSQCYJE-RXMQYKEDSA-N	179.166	0.848	0	40	ACAB	
CN1C[C@@H]2CC[C@@H](C1)C2=O	100269534	PWDMSFNAQAQMBT-BQBZGAKWSA-N	139.198	0.527	0	40	ACAB	
CC(C)C(=O)N1CC[C@H]2O[C@@H]2C1	103719009	YVDOZQNJHNGHQI-HTQZYQBOSA-N	169.224	0.642	0	40	ACAB	
CC1(C)[C@H]2CCN[C@@]1(C)NC(=O)C2	104235754	VMOHGWBIUZXTJB-XVKPBYJWSA-N	182.267	0.858	0	40	ACAB	
CC(C)N1C[C@@H]2C[C@H]1CN2	104626812	FUMTXFNRSOTREL-YUMQZZPRSA-N	140.230	0.441	0	40	ACAB	
COC(=O)[C@@]12CC[C@@]1(C(=O)O)C2	139933479	ZRUIUIVTEFLETK-YUMQZZPRSA-N	170.164	0.414	0	40	ACAB	
Cn1cc([C@@H]2C[C@H]2C(N)=O)cn1	307119968	SIHLJHYMTXNZSM-NKWVEPMBSA-N	165.196	0.009	0	40	ACAB	
CN(c1cnccn1)[C@@H]1COC[C@@H]1F	585297114	VXEQKVYWBSMHCG-JGVFFNPUSA-N	197.213	0.650	0	40	ACAB	
COc1ccc2c(c1)C[C@H](O)C(=O)N2	337771	VHOCCPRJVNDFAC-VIFPVBQESA-N	193.202	0.551	0	40	ACAB	
ON1CCCC1	1697302	CWLUFVAFWWNXJZ-UHFFFAOYSA-N	87.122	0.471	0	40	ACAB	
COCCCNC(=O)c1cccnc1	2054454	WJVQBHDCDPZAFA-UHFFFAOYSA-N	194.234	0.848	0	40	ACAB	
NC(=O)NCCCCCC(=O)O	4206348	BQNWWHFSEXYHKU-UHFFFAOYSA-N	174.200	0.300	0	40	ACAB	in-vitro
CCN[C@@H]1CCCC[C@@H]1O	20130571	NIMUFNCQZMSSAG-SFYZADRCSA-N	143.230	0.899	0	40	ACAB	
CCC[C@@H](N)[C@H](O)C1CC1	21398488	IVDBJLNKTYSLBG-HTQZYQBOSA-N	143.230	0.885	0	40	ACAB	
COC(=O)c1c(C)ncnc1C	22016962	XBSPXEYSNDFEIA-UHFFFAOYSA-N	166.180	0.880	0	40	ACAB	in-vitro
CCN(CC)C(=O)c1cnn(C)c1	32610995	FFFPWEOCPLOVKX-UHFFFAOYSA-N	181.239	0.902	0	40	ACAB	
CCOC(=O)C[C@H](N)CC	36437019	OKIYALVMFMZSLV-ZCFIWIBFSA-N	145.202	0.677	0	40	ACAB	
CC(=O)N1[C@H](C)COC[C@H]1C	40634400	MVVAELFNRUZXTC-RNFRBKRXSA-N	157.213	0.642	0	40	ACAB	
CO[C@@H](C)[C@@H](C)N	41053949	ZAZPNEAXPOUSEQ-UHNVWZDZSA-N	103.165	0.369	0	40	ACAB	in-vitro
O=C(O)c1cn(CC(F)(F)F)nn1	50213552	ZONMHTNINSNEGZ-UHFFFAOYSA-N	195.100	0.539	0	40	ACAB	
Cc1nnc([C@H](C)O)o1	62151944	WCUWYKIMDAACPY-VKHMYHEASA-N	128.131	0.431	0	40	ACAB	in-vitro
CCOC(C)(C)CO	62715097	WOSZILCYMCIWFB-UHFFFAOYSA-N	118.176	0.794	0	40	ACAB	
CCOC(=O)c1c(C)noc1CCN	66346286	ACOFZJALLSSBAN-UHFFFAOYSA-N	198.222	0.661	0	40	ACAB	
CC(C)n1ccc(CCN)n1	68589976	TYBUHAZYOVLWBU-UHFFFAOYSA-N	153.229	0.965	0	40	ACAB	in-vitro
C[C@H](O)n1ncc2nc(O)cnc21	71625204	CQJRGNZXDDLXPT-BYPYZUCNSA-N	180.167	0.043	0	40	ACAB	
CCCC(=O)NCCc1nncn1C	82431727	YRLWVHMLTUOQOY-UHFFFAOYSA-N	196.254	0.274	0	40	ACAB	
O[C@@H]1CNCC[C@@H]1C(F)(F)F	82854041	NHCYALMWLNOADW-CRCLSJGQSA-N	169.146	0.519	0	40	ACAB	
O=c1[nH]c2cccc3c2n(c1=O)CC3	96345825	CQMYAIJFGMSTHN-UHFFFAOYSA-N	188.186	0.246	0	40	ACAB	
O[C@@H]1CCCn2cnnc21	96509909	MVCKCFNBLYFTSC-RXMQYKEDSA-N	139.158	0.105	0	40	ACAB	
CN1C(=O)[C@H](O)c2ccccc21	100715558	KNLWAPGJCIOBDC-MRVPVSSYSA-N	163.176	0.696	0	40	ACAB	
C[C@H](O)[C@H]1C[C@H](C)CCN1	101631318	SXOPRLKJOAEPBP-GJMOJQLCSA-N	143.230	0.755	0	40	ACAB	in-vitro
C1[C@H]2[C@H]3CN4[C@H]2C[C@@H]1[C@H]34	104137988	OHFFNFOHJNOFTD-RZUNNTJFSA-N	121.183	0.709	0	40	ACAB	
OC1=CC=C[C@]2(O)S[C@H]12	114095047	XJNHUSFVTDWFFU-RITPCOANSA-N	142.179	0.802	0	40	ACAB	
CN1C[C@@H]2C[C@H]2C1	118147113	OBAXRSXTJUNZRQ-WDSKDSINSA-N	97.161	0.568	0	40	ACAB	
CCn1ncc2c1C[C@H](N)CC2	129450289	DBDMKTIPJFBDCB-MRVPVSSYSA-N	165.240	0.719	0	40	ACAB	
CCNC(=O)[C@@H]1CNCC[C@@H]1C	217678557	RGCUNIOXHMKPIU-JGVFFNPUSA-N	170.256	0.368	0	40	ACAB	
C[C@H](N)C(=O)N1C2CCC1CC2	225816151	NOIQBBMSFGUHHH-KKMMWDRVSA-N	168.240	0.487	0	40	ACAB	
Cc1ccn2nc(C)c(N)c2n1	575441536	AHGHYFBAFKKNLH-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
CO[C@@H]1CC[C@H](CO)O1	2022774	RPEIVOIQDNFJSY-RITPCOANSA-N	132.159	0.130	0	40	ACAB	
CC(=O)[C@@](C)(O)c1cccnc1	4343187	BBHFQKRWDDXEHN-SECBINFHSA-N	165.192	0.878	0	40	ACAB	
C[C@@H]1Cn2c(nccc2=O)S1	4901381	ORGOHTXOGSBJPA-RXMQYKEDSA-N	168.221	0.738	0	40	ACAB	
C[C@H]1CCC[C@@H]2OC(=O)[C@@H](C(N)=O)[C@H]12	4990968	GTXBTFSAUWIGKI-RULNZFCNSA-N	197.234	0.450	0	40	ACAB	
CCO/C=C\C(=O)NC(=O)OCC	5063764	IHMRIFRCXHQWKY-WAYWQWQTSA-N	187.195	0.809	0	40	ACAB	
CC[C@H](C)NC(=S)NC	13820897	MMUYYVXGUFUFQK-YFKPBYRVSA-N	146.259	0.879	0	40	ACAB	
Nc1nc(N)c(N)c(C(F)(F)F)n1	26438788	ANSWIGOQAOKLRO-UHFFFAOYSA-N	193.132	0.242	0	40	ACAB	
CCn1nnn(-c2ccccc2)c1=O	32784296	UMBWXKXLYNGBBA-UHFFFAOYSA-N	190.206	0.449	0	40	ACAB	
COC(=O)[C@@H](N)C(=O)CC(C)C	32914882	AEUWYJYBFZJNDG-ZETCQYMHSA-N	173.212	0.102	0	40	ACAB	
CN1[C@@H]2CCNC[C@H]1CC2	34200078	NRCDIJJTFDJACX-JGVFFNPUSA-N	140.230	0.443	0	40	ACAB	
N[C@H](C(=O)O)c1cscn1	34244159	LHNDLTCCZWUZIS-BYPYZUCNSA-N	158.182	0.228	0	40	ACAB	
O=C(NC1CC1)c1cn[nH]c1	36164861	PTLBEXZFXKJPNC-UHFFFAOYSA-N	151.169	0.302	0	40	ACAB	
Nc1cc(F)c(OCCO)c(F)c1	38040337	QTOMLGVZFWAXON-UHFFFAOYSA-N	189.161	0.918	0	40	ACAB	
CC(=O)OCCCN1CCOC1=O	38266327	HWJSMGMTPGFFHF-UHFFFAOYSA-N	187.195	0.392	0	40	ACAB	in-vitro
CN1[C@H]2CC(N)C[C@@H]1C2	40442578	WUNMGKHSUOYFIO-DGUCWDHESA-N	126.203	0.180	0	40	ACAB	
Cc1ccc(NC(=O)CN)nc1	42238508	GPBJFHZCEGXXBS-UHFFFAOYSA-N	165.196	0.287	0	40	ACAB	
NNCc1ccc(Cl)nc1	43214520	NYNRZJAGUQREMC-UHFFFAOYSA-N	157.604	0.698	0	40	ACAB	in-vitro
COCc1cccnc1C(=O)O	62759155	WXZWRFCFEXYTPQ-UHFFFAOYSA-N	167.164	0.926	0	40	ACAB	
C[C@@H]1CC(C(=O)O)C[C@@H](C)N1	72206934	ZFUAHVNAKAJLAL-PHDIDXHHSA-N	157.213	0.848	0	40	ACAB	
COC(=O)c1cc(C)n2ncnc2n1	72207481	JZYIYAXBEVYNTB-UHFFFAOYSA-N	192.178	0.219	0	40	ACAB	
CCCOc1cc(C(=O)O)n[nH]1	72209320	XEKVITBSRIPILX-UHFFFAOYSA-N	170.168	0.897	0	40	ACAB	
CC(=O)N1CCC[C@H](OCCO)C1	79390561	LZPHKVKBSKBUQC-VIFPVBQESA-N	187.239	0.006	0	40	ACAB	
CCNCC1CCN(C(C)=O)CC1	79437375	BWFFVXOFCNANBE-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	
Cn1ccnc1-c1nnc(N)o1	82162963	DLWURJNIWMHQFV-UHFFFAOYSA-N	165.156	0.052	0	40	ACAB	in-vitro
CCc1nc(C(=O)O)c(N)s1	84443443	ZSSOPRDKTBJRQJ-UHFFFAOYSA-N	172.209	0.986	0	40	ACAB	
O=C1CCC[C@@H]1[C@@H]1COCCN1	95347988	BUJQGAAPMDUOQV-SFYZADRCSA-N	169.224	0.344	0	40	ACAB	in-vitro
CC[C@@H]1CN2CCC[C@H]2CN1	101527918	VJSUDAXXXXTREH-BDAKNGLRSA-N	154.257	0.833	0	40	ACAB	in-vitro
C[C@H]1CN(C)[C@@H](C)C[C@H]1O	102981570	ZMPIXCGEZCZGGJ-BIIVOSGPSA-N	143.230	0.707	0	40	ACAB	
OC[C@H]1[C@H]2C=C[C@@H]([C@H]3C[C@@H]32)[C@H]1CO	104284972	NWMGERZRNVLCAR-JYRVZRIJSA-N	180.247	0.655	0	40	ACAB	
O=C1C[C@H]2CC[C@H]1N2	104706023	CUBPQKUZGAMMBP-RFZPGFLSSA-N	111.144	0.080	0	40	ACAB	
N=C(N)c1cnn(C(F)(F)F)c1	107336673	XCYVCJGRKXRHSC-UHFFFAOYSA-N	178.117	0.643	0	40	ACAB	
O=C(O)COC(=O)c1ccc(O)cc1	114672443	YNUBJERORXITEM-UHFFFAOYSA-N	196.158	0.634	0	40	ACAB	
CC[C@@H](N)[C@H](CO)SC1COC1	163413364	CTKQWJNNTDWETL-SFYZADRCSA-N	191.296	0.217	0	40	ACAB	
CC(=O)N(C)[C@@H]1CCCC[C@H]1O	166783691	XJSAEKRJIQILBJ-RKDXNWHRSA-N	171.240	0.768	0	40	ACAB	
CO[C@@H]1CCO[C@]2(CCCNC2)C1	409433388	MSGJQILAIRNFDY-NXEZZACHSA-N	185.267	0.934	0	40	ACAB	
O=C1NCC[C@H]1Oc1ccccn1	585655028	RRVRSJJRMXHOON-SSDOTTSWSA-N	178.191	0.349	0	40	ACAB	
C[C@H]1CN(C)[C@H](C)CC1=O	50696	VQHHMWWQNKUPKH-NKWVEPMBSA-N	141.214	0.916	0	40	ACAB	in-vitro
CN1CCC(N2CCC[C@H]2CO)CC1	213259	YOFWIWYGRJYEAY-NSHDSACASA-N	198.310	0.537	0	40	ACAB	
N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)O	402659	LDSJMFGYNFIFRK-DTWKUNHWSA-N	195.218	0.002	0	40	ACAB	in-vitro
Cc1ccc(-c2n[nH]c(=O)n2N)cc1	1082212	XBTQMVNOVUGQPW-UHFFFAOYSA-N	190.206	0.261	0	40	ACAB	
C=CC(=O)N[C@H](C(=O)O)C(C)C	1677643	UHWCAAMSQLMQKV-ZETCQYMHSA-N	171.196	0.398	0	40	ACAB	
CC[C@@H](C)C[C@H](N)O	1716673	UKDUMSWGZZRCNQ-PHDIDXHHSA-N	117.192	0.700	0	40	ACAB	
CNC[C@H]1CCCC[C@@H]1NC	1866050	RUPZQOPHIWXFMJ-BDAKNGLRSA-N	156.273	0.984	0	40	ACAB	
CN(C)c1nc(F)cc(F)n1	3163315	FETWNAISKMGRGN-UHFFFAOYSA-N	159.139	0.821	0	40	ACAB	
O=C(O)C[C@H]1C[C@H](O)CCC1=O	5495694	ZLBXZKRFLLHPND-PHDIDXHHSA-N	172.180	0.191	0	40	ACAB	
CN1C(=O)CC[C@H]1c1cccc[n+]1[O-]	15022273	VQHNHDIVWDVPNB-QMMMGPOBSA-N	192.218	0.613	0	40	ACAB	
O=C(O)CCNc1ccncc1	19518659	PIJZDXMTZHCRAU-UHFFFAOYSA-N	166.180	0.968	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@H]2C(N)[C@H]2C1	20285723	UWWZMHWHRBGMIT-DHBOJHSNSA-N	198.266	0.810	0	40	ACAB	
CC[C@H](NC[C@H]1CCCO1)C(=O)O	22122590	VMTSSXIRXWSENI-SFYZADRCSA-N	187.239	0.618	0	40	ACAB	
c1cc2c(cn1)OCCNC2	23670862	QAJQDCAYPDQVRO-UHFFFAOYSA-N	150.181	0.564	0	40	ACAB	
N[C@@H](CO)C1CCC1	34560025	PUBFSGQLWVPDER-LURJTMIESA-N	115.176	0.106	0	40	ACAB	in-vitro
CO[C@H]1CCCC[C@H]1NCC(N)=O	37183983	QRBKOPDLEIHDJB-SFYZADRCSA-N	186.255	0.019	0	40	ACAB	
COc1c(N)cccc1N	39221234	PAXOFIORPRCXBV-UHFFFAOYSA-N	138.170	0.860	0	40	ACAB	
CC(C)(C)OC(=O)NCCC(=N)N	42463278	MICJHJDLTXMUOE-UHFFFAOYSA-N	187.243	0.837	0	40	ACAB	in-vitro
CCN(CCO)C[C@@H]1CCCN1	42783460	NZKRIVQRCNQKRN-VIFPVBQESA-N	172.272	0.053	0	40	ACAB	
NCCCNC(=O)c1ccncc1	51355039	IRURQJIDPVUYGP-UHFFFAOYSA-N	179.223	0.160	0	40	ACAB	
C[C@H](NC1(CO)CCCC1)C(=O)O	53069098	YNRCAEZHNILTKU-ZETCQYMHSA-N	187.239	0.354	0	40	ACAB	
CC1(C)[C@@H](O)CC[C@H]1C(=O)O	72207075	GGHWLIFCHQALID-WDSKDSINSA-N	158.197	0.868	0	40	ACAB	
Clc1nccn2nnnc12	72266403	OAPDEASJMBJHRA-UHFFFAOYSA-N	155.548	0.173	0	40	ACAB	in-vitro
CC[C@@H](O)c1ncc[nH]1	82703620	DOGKJBGFNMAAMA-RXMQYKEDSA-N	126.159	0.853	0	40	ACAB	in-vitro
O=C(O)[C@@H]1NCC[C@H]1C1CC1	86229395	QQGTVBMZYONHPG-NKWVEPMBSA-N	155.197	0.459	0	40	ACAB	
Oc1cccc(-n2ccnn2)c1	95829008	AVOLDLWDCJIADF-UHFFFAOYSA-N	161.164	0.973	0	40	ACAB	in-vitro
CC(C)S(=O)(=O)[C@H]1CCNC1	95908517	NPQVPIJXGICUEI-ZETCQYMHSA-N	177.269	0.172	0	40	ACAB	
CCO[C@H]1C[C@@H]2CNCCN2C1	96511338	GYBVNHYKISYTJC-BDAKNGLRSA-N	170.256	0.069	0	40	ACAB	
Cn1cccc1CN1CC[C@@H](N)C1	96523528	SAKVAAHDNCJRQI-SECBINFHSA-N	179.267	0.558	0	40	ACAB	
CC(C)CN1[C@H]2CNC[C@H]1COC2	101844422	BKUQYVGFHAQFHU-UWVGGRQHSA-N	184.283	0.315	0	40	ACAB	
NC1C[C@H]2CC[C@H](C1)C2O	103697996	OQEQDEPUUVCWCA-INFAEJQFSA-N	141.214	0.495	0	40	ACAB	
C1C[C@H]2CNC[C@H]1S2	104621951	RZZRXEWZGYFVRT-WDSKDSINSA-N	129.228	0.854	0	40	ACAB	
CN1CC[C@@](F)(C(=O)O)C1	108281817	HGHVYINZHLJYJA-LURJTMIESA-N	147.149	0.115	0	40	ACAB	
Cc1cnc2n[nH]c(C(=O)O)c2c1	214874642	MRNOYLANKIAGBI-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	
CCC[C@@H]1C[C@H](O)[C@H](C)N1	252516205	QNAXHLUKZMFBNY-RNJXMRFFSA-N	143.230	0.898	0	40	ACAB	
Cn1ccc([C@H]2C[C@@H]2N)n1	306827603	HIKRLKKALOIMGD-WDSKDSINSA-N	137.186	0.235	0	40	ACAB	
C[C@@H]1N(C(N)=O)CCOC1(C)C	307525226	DNPSWTQNPKLTSQ-LURJTMIESA-N	172.228	0.564	0	40	ACAB	
NC1=CC=C(CO)C1	1560405410	WOGSJJQVSLFEFF-UHFFFAOYSA-N	111.144	0.151	0	40	ACAB	
CN1CCCc2c1cc[nH]c2=O	18292	IAMHWVMYXOLZSG-UHFFFAOYSA-N	164.208	0.757	0	40	ACAB	
NC(=O)CNC[C@H]1Cc2ccccc21	1608539	ZXKMPBGTPDBDFU-SECBINFHSA-N	190.246	0.401	0	40	ACAB	
CCOC(=O)CC(=O)OC	1716759	LIRDIZPKBSSVBK-UHFFFAOYSA-N	146.142	0.113	0	40	ACAB	
CN1c2ccccc2NS1(=O)=O	2524418	QBMJWJJDVZNBTE-UHFFFAOYSA-N	184.220	0.793	0	40	ACAB	
Nc1ccc(CO)cc1N	2570132	HMVJXTUUQJUYJI-UHFFFAOYSA-N	138.170	0.343	0	40	ACAB	in-vitro
CC(C)CO[C@@H]1CCS(=O)(=O)C1	5613888	IFOWIMXUWXLOPF-MRVPVSSYSA-N	192.280	0.846	0	40	ACAB	
CN1C(=O)[C@@H]2C=CC=C[C@@H]2NC1=S	6051734	FNEBJEYOGPWINP-RQJHMYQMSA-N	194.259	0.444	0	40	ACAB	
C[C@@H](C(N)=O)N1CCCCCC1	9051324	VIZKWUMQPUMZJZ-QMMMGPOBSA-N	170.256	0.736	0	40	ACAB	
O=Cc1cc2c(cc1O)OCO2	11919706	SXMMQAVECVAGBF-UHFFFAOYSA-N	166.132	0.933	0	40	ACAB	in-vitro
N=C(NCC(=O)O)Nc1ccccc1	19851280	FOXIJYIBIRNALI-UHFFFAOYSA-N	193.206	0.707	0	40	ACAB	
CC[C@@](C)(C(=O)O)N1CCOCC1	22122834	QTLLHCKRRLPJFG-VIFPVBQESA-N	187.239	0.572	0	40	ACAB	
C[C@H]1C[C@H]1C(=O)NCCC(=O)O	22144876	GWXSMQMPYSITRF-NTSWFWBYSA-N	171.196	0.233	0	40	ACAB	in-vitro
COC[C@@H](C)N[C@H](C)COC	32156449	YQLOJDAYYHBIKS-HTQZYQBOSA-N	161.245	0.646	0	40	ACAB	
CO[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]21	34198900	RNHBZJGMAYMLBE-VGRMVHKJSA-N	188.223	0.898	0	40	ACAB	
Cc1nc(C(=O)O)c(N)s1	35973442	USZABUOLFPZBEV-UHFFFAOYSA-N	158.182	0.732	0	40	ACAB	
Cn1nnnc1-c1ccccc1N	36719695	WIOMGSQQOSNFTB-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
COc1cc(N)cc(CCO)c1	39089641	OTKCQIXOSSPIDJ-UHFFFAOYSA-N	167.208	0.812	0	40	ACAB	in-vitro
N=C(N)NCc1ccc(F)cc1F	52019943	QMDIOOTYQXGKRO-UHFFFAOYSA-N	185.177	0.948	0	40	ACAB	
C1CO[C@@H](c2nnc3n2CCNC3)C1	53709413	RWMTWLXTHIAHNS-SSDOTTSWSA-N	194.238	0.233	0	40	ACAB	
CC(=O)N1[C@H](C(=O)O)CCC1(C)C	57347895	VTFWUTUTBMBKEH-ZETCQYMHSA-N	185.223	0.861	0	40	ACAB	
O=C(O)CSCc1ncc[nH]1	62151964	SFLKBFVLITZBLM-UHFFFAOYSA-N	172.209	0.728	0	40	ACAB	in-vitro
CC(=O)Oc1ncoc1OC(C)=O	72283895	JNTRRDPJKDLPGE-UHFFFAOYSA-N	185.135	0.525	0	40	ACAB	
O=C(O)[C@H]1CCCS(=O)(=O)CC1	75120291	FVCTUTZSKALNOB-LURJTMIESA-N	192.236	0.286	0	40	ACAB	
Cc1ccnc2c1NC(=O)CN2	78675739	QPFWBUBUXAJWEB-UHFFFAOYSA-N	163.180	0.754	0	40	ACAB	
CC(C)(C)OC(=O)CNC(N)=S	80814186	YTXXOFIKUSXAHC-UHFFFAOYSA-N	190.268	0.161	0	40	ACAB	
COC(=O)N1CCC([C@@H](C)N)CC1	82474881	JLMHKIQMIXYZQD-SSDOTTSWSA-N	186.255	0.812	0	40	ACAB	in-vitro
COc1nc(C)cc(CN)n1	82842397	VBETYKQBEGSHEI-UHFFFAOYSA-N	153.185	0.252	0	40	ACAB	
FC(F)(F)[C@H]1CCOCCN1	82854031	FQHKLKBBYSZVCQ-RXMQYKEDSA-N	169.146	0.927	0	40	ACAB	
CC(C)n1nccc(C(=O)O)c1=O	95097631	UMJMHWWMNHBKEZ-UHFFFAOYSA-N	182.179	0.522	0	40	ACAB	
O=C1CCC12COC2	95831347	PGASCTHRZLZYTE-UHFFFAOYSA-N	112.128	0.366	0	40	ACAB	
O=C1CC[C@@H]2NCCC[C@H]2N1	96028602	NOACTADOMYCZDQ-NKWVEPMBSA-N	154.213	0.017	0	40	ACAB	
C1C[C@@H]2C[C@H]2N1	100122759	WSSDGZWSPMAECX-RFZPGFLSSA-N	83.134	0.368	0	40	ACAB	in-vitro
CO[C@H]1C[C@@H](CO)C1	114932257	XIICKNMLKKNTGN-IZLXSQMJSA-N	116.160	0.404	0	40	ACAB	
NC(=O)[C@H]1CCCN1CC(F)(F)F	196097682	RHLFDYJSVAYXRE-RXMQYKEDSA-N	196.172	0.498	0	40	ACAB	
CN[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	585263586	SXLCDDHLYSQPPD-OPRDCNLKSA-N	195.266	0.557	0	40	ACAB	
Nc1nc(N)nc(-c2cccnc2)n1	73282	FVYBKHNQSAHYGJ-UHFFFAOYSA-N	188.194	0.098	0	40	ACAB	
CCc1nnc2n1NC(=O)CS2	1436713	HBOXMENMLPIYOY-UHFFFAOYSA-N	184.224	0.016	0	40	ACAB	
CC(=O)[C@H]1CN(C)CCC1=O	1595530	PFJXQSBSEALQMI-SSDOTTSWSA-N	155.197	0.096	0	40	ACAB	
Nc1ccc2oc(=O)[nH]c(=O)c2c1	1681733	OQBHIDQYRBFXNI-UHFFFAOYSA-N	178.147	0.064	0	40	ACAB	
CN1[C@@H]2COC[C@@H]1CC(=O)C2	1709952	KQXCBNBNYPNNLY-BQBZGAKWSA-N	155.197	0.049	0	40	ACAB	
C[C@H]1OC(C)(C)NC1=O	2048374	KTJRPRZOBUEZNL-SCSAIBSYSA-N	129.159	0.257	0	40	ACAB	
O=C(O)/C=C/[n+]1ccccc1	5678436	GBPHRCOPOBJOJR-QPJJXVBHSA-O	150.157	0.529	0	40	ACAB	
O=C1CCC(=O)N1C[C@@H]1CCCO1	8434744	NJRGWHMSPXIAQZ-ZETCQYMHSA-N	183.207	0.314	0	40	ACAB	
C[C@@H](O)CNc1ncnc2[nH]ncc12	11856469	LASGPOXTDUGHKD-RXMQYKEDSA-N	193.210	0.146	0	40	ACAB	
CO[C@H](C)C(C)=O	14444687	DLPGPGQJLPODMY-RXMQYKEDSA-N	102.133	0.610	0	40	ACAB	in-vitro
Cn1nccc1[C@H]1C[C@H]1N	19116732	DXTZKKDLNJEDLN-NTSWFWBYSA-N	137.186	0.235	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@H]1CCCNC1	19409083	AMIKXULKOZXKLP-BDAKNGLRSA-N	184.283	0.901	0	40	ACAB	
C[C@@H]1C[C@@H]1CN	19415200	BRWRRWXQMCPPRZ-RFZPGFLSSA-N	85.150	0.601	0	40	ACAB	in-vitro
N=C(N)CCCN1CCOCC1	19502812	PNBQHGUQJREHCZ-UHFFFAOYSA-N	171.244	0.035	0	40	ACAB	
C[C@H](N)CN1CCSCC1	20257457	GBWCQMGQFGPOPX-ZETCQYMHSA-N	160.286	0.382	0	40	ACAB	
O[C@@H](CN1CCOCC1)C(F)(F)F	20404995	VOUSLDPVOVQWAD-LURJTMIESA-N	199.172	0.242	0	40	ACAB	
Cc1c(CN(C)C)n[nH]c1N	26511474	ZDBAMHPGZDJVTA-UHFFFAOYSA-N	154.217	0.362	0	40	ACAB	
CCOc1ccc(N)c(N)n1	34317761	KMTPGXHWMNBDJU-UHFFFAOYSA-N	153.185	0.645	0	40	ACAB	
OC[C@@H]1COc2ncccc2O1	35962240	SRRMBVYNKSMVGO-ZCFIWIBFSA-N	167.164	0.214	0	40	ACAB	
COc1cc(C(N)=O)ccc1F	40878439	WBXUKOBYJXNSNR-UHFFFAOYSA-N	169.155	0.933	0	40	ACAB	
C[C@H](C(=O)O)c1cncnc1	52886673	SPIUQKSCPNMXLB-YFKPBYRVSA-N	152.153	0.665	0	40	ACAB	in-vitro
NC(=O)C[C@H]1CCC[C@H](N)C1	55124199	HBONPVDVGITQKU-BQBZGAKWSA-N	156.229	0.379	0	40	ACAB	
CCn1ccnn1	59581745	ALNWCYLRUYXLCD-UHFFFAOYSA-N	97.121	0.298	0	40	ACAB	in-vitro
C[C@H](C1CC1)N(C)CC(=O)N1CCC1	65564769	OLIGKWVMXYVEKB-SECBINFHSA-N	196.294	0.949	0	40	ACAB	
Fc1cnc(N[C@@H]2CCCNC2)nc1	72203284	ICBYHAVDKSIWNY-MRVPVSSYSA-N	196.229	0.780	0	40	ACAB	
Fc1cnc(N[C@H]2CCCNC2)nc1	72203285	ICBYHAVDKSIWNY-QMMMGPOBSA-N	196.229	0.780	0	40	ACAB	
O=C(O)c1cc(O)cc(=O)o1	75542351	ROYXNGISVJUBSJ-UHFFFAOYSA-N	156.093	0.044	0	40	ACAB	in-vitro
CC[C@H](CN)C(=O)OC	78724897	OITQFQBCFPRRFS-RXMQYKEDSA-N	131.175	0.144	0	40	ACAB	
O[C@@H]1CCCCC[C@H]1N1CCNCC1	82384213	RKMMIPKRKZSSHT-GHMZBOCLSA-N	198.310	0.585	0	40	ACAB	
O=C(O)C[C@@H]1CCCNCC1	82406009	MGZFMPKGTJRPAQ-SSDOTTSWSA-N	157.213	0.851	0	40	ACAB	
c1cc([C@@H]2COCCN2)n[nH]1	82407376	OJFLFFJCRZIAQR-ZETCQYMHSA-N	153.185	0.071	0	40	ACAB	
CN(C)C(=O)N1CCC(CN)CC1	82635745	VFHBGTREFBMQJM-UHFFFAOYSA-N	185.271	0.339	0	40	ACAB	
CN(C)C[C@H](O)C(F)(F)F	82680065	GXHSCUOHGRZZNX-BYPYZUCNSA-N	157.135	0.471	0	40	ACAB	
CNC1(C)CCOCC1	82836607	JTTUPKAMKAKDAS-UHFFFAOYSA-N	129.203	0.775	0	40	ACAB	
NC(=O)C[C@H]1CCCCO1	83598435	XULRXAPRWPCLBL-ZCFIWIBFSA-N	143.186	0.431	0	40	ACAB	in-vitro
O=C(O)c1cncc(OCC2CC2)n1	85681034	SFIGOUXXFUUAAF-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	
FC(F)(F)CN1C[C@@H]2CNC[C@@H]2C1	88288063	PZGIVVFNSCCVNZ-KNVOCYPGSA-N	194.200	0.700	0	40	ACAB	
CN[C@@H]1CCOC[C@H]1C	95075868	NJGSBSHBWBRWHE-RNFRBKRXSA-N	129.203	0.631	0	40	ACAB	
CN1CCC[C@@H]1COc1ncccn1	210782973	SDJJZYWBIJGJHA-SECBINFHSA-N	193.250	0.950	0	40	ACAB	
C[C@H](O)[C@H]1C[C@@H](F)CN1	216346125	PEWJKGJOICHTCR-KVQBGUIXSA-N	133.166	0.067	0	40	ACAB	
C[C@@H]1CC[C@@]2(CCOC[C@@H]2N)O1	242495876	GRBIEJGMQKXEEI-VGMNWLOBSA-N	171.240	0.672	0	40	ACAB	
O[C@@H]1C[C@H]2CCC[C@H]1O2	575440824	JJMPFIFZQPWTML-FSDSQADBSA-N	128.171	0.689	0	40	ACAB	
CON(C)CC[C@H](C)CCO	1774141578	AZHGKRCLQZNOMU-QMMMGPOBSA-N	161.245	0.888	0	40	ACAB	
CC(C)Cn1ccn(C)c(=O)c1=O	1775972084	DJTJYNSJEAHXLS-UHFFFAOYSA-N	182.223	0.203	0	40	ACAB	
CP(C)(=O)c1ccc(=N)[nH]c1	1857785514	VJLIBOQRHZYFDC-UHFFFAOYSA-N	170.152	0.742	0	40	ACAB	
c1cnc(OC[C@H]2CCO2)cn1	1889074430	CKDMYFQFFYNNJI-SSDOTTSWSA-N	166.180	0.644	0	40	ACAB	
CCOC(=O)[C@@H]1CCC(=O)O1	389668	MJQGWRVDIFBMNW-YFKPBYRVSA-N	158.153	0.255	0	40	ACAB	in-man
OCC1(CO)CCCC1	397477	OKSKZFYXWJAIIT-UHFFFAOYSA-N	130.187	0.531	0	40	ACAB	in-vitro
OC1[C@H]2CCC[C@H]1COC2	1583680	XTYFHQIXFUBAIG-BQBZGAKWSA-N	142.198	0.794	0	40	ACAB	
Cn1cnc2ncnn2c1=S	1728304	ATUNNTPMYDCPAZ-UHFFFAOYSA-N	167.197	0.192	0	40	ACAB	
CCOC(=O)[C@H](C)C(=O)CF	2045793	PPEFIXDYILGYJR-RXMQYKEDSA-N	162.160	0.724	0	40	ACAB	
CC(C)C[C@@H]1CC(=O)N[C@H]1C(=O)O	4897374	OASLKOLMGPMORP-HTRCEHHLSA-N	185.223	0.622	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	5218049	UYMKMUZNHJKUQB-QYNIQEEDSA-N	156.181	0.727	0	40	ACAB	
NCCc1nncn1C1CC1	17998138	MSQSNZKVWZTSDJ-UHFFFAOYSA-N	152.201	0.114	0	40	ACAB	in-vitro
Cc1ccnc([C@@H](O)C(=O)O)c1	21985055	GAFXCWXIKWTNAS-SSDOTTSWSA-N	167.164	0.508	0	40	ACAB	
CCOC(=O)[C@@H](NC)C(C)C	26481231	JEMBJPGDNVXKKI-ZETCQYMHSA-N	159.229	0.794	0	40	ACAB	
C[C@H](O)C1(CO)CC1	32218185	NGOMCXBCZJZKQB-YFKPBYRVSA-N	116.160	0.140	0	40	ACAB	
COC(=O)[C@@H]1CO[C@@H](C(C)(C)C)N1	32915219	FCOMFAAEZRWCKY-XPUUQOCRSA-N	187.239	0.520	0	40	ACAB	
C[C@@H](O)N1CCCCC1	33646722	MADORZDTLHDDEN-SSDOTTSWSA-N	129.203	0.811	0	40	ACAB	
COc1cc(N)nc(OC)c1	34304475	FFYYHFMMWZGEMB-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](CC)NC	37458914	ASWJEYHEBZLUCL-ZCFIWIBFSA-N	145.202	0.548	0	40	ACAB	biogenic,in-vitro
CC(C)C1(CCO)OCCO1	39103708	BVQYRZGYGAZRRR-UHFFFAOYSA-N	160.213	0.768	0	40	ACAB	in-vitro
CC[C@@H](O)C[C@H](O)CC	39258122	BQWORYKVVNTRAW-RNFRBKRXSA-N	132.203	0.918	0	40	ACAB	
c1cc(CN[C@H]2CCCNC2)ccn1	43324830	WFOFRJNIHPTIMI-NSHDSACASA-N	191.278	0.923	0	40	ACAB	
COC(=O)c1cc(C(=O)O)cn1C	44199334	CBVPLFMDARRGMK-UHFFFAOYSA-N	183.163	0.510	0	40	ACAB	
C/C=C/C[C@H](N)CO	44463856	ZEODUDKXIGPAIV-SZKDQXIBSA-N	115.176	0.272	0	40	ACAB	in-vitro
NCC1CCN(C2CCOCC2)CC1	44512255	CNAWWTRDALPJDO-UHFFFAOYSA-N	198.310	0.836	0	40	ACAB	
OCc1c[nH]c(C2CC2)n1	62820462	BJRBOWDATYWKNH-UHFFFAOYSA-N	138.170	0.779	0	40	ACAB	
CCc1c(C)n[nH]c1C(=O)O	72220399	VCXRZGJQFSBQTF-UHFFFAOYSA-N	154.169	0.979	0	40	ACAB	
Cc1cc([C@H](C)O)c[nH]c1=O	72222714	DADMFWYEWRDLLL-LURJTMIESA-N	153.181	0.737	0	40	ACAB	
NCCC[C@H]1CCC[C@@H]1O	76576000	CPFCAUANGFSTPN-SFYZADRCSA-N	143.230	0.886	0	40	ACAB	in-vitro
OCCc1ncn2c1CCCC2	84283923	DJOBFYCINYZRQO-UHFFFAOYSA-N	166.224	0.754	0	40	ACAB	
CS(=O)(=O)CC1(CN)CCCC1	84303691	LFEGPWZXDGHWGV-UHFFFAOYSA-N	191.296	0.550	0	40	ACAB	
Fc1cnc(O[C@H]2CCNC2)nc1	95072028	RFQJHXYKEGROCP-ZETCQYMHSA-N	183.186	0.356	0	40	ACAB	
CCO[C@@H]1C[C@H](N)[C@@H]1OC	95828987	LYTAJHREUJLHGP-XVMARJQXSA-N	145.202	0.138	0	40	ACAB	in-vitro
C1CN2C[C@H](OCC3CC3)C[C@H]2CN1	96090821	YMCBBSNMXOYLGZ-WDEREUQCSA-N	196.294	0.459	0	40	ACAB	
CCc1cc(O)nc2ncnn12	96379023	NJQRVINEISMBSO-UHFFFAOYSA-N	164.168	0.392	0	40	ACAB	
OC1C[C@@H]2CCC[C@@H](C1)N2	100042606	LAZFLHAAIKYNNV-BQBZGAKWSA-N	141.214	0.652	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2C[C@H]3[C@@H](C2=O)[C@H]13	100411717	YUOZAHBGIJALKD-RXRWUWDJSA-N	152.149	0.152	0	40	ACAB	
CC(C)n1ccc(C(N)=O)n1	140556262	OCPOIRMFQOHQMG-UHFFFAOYSA-N	153.185	0.563	0	40	ACAB	
O=C(O)C1=CC2=CC=NC(=O)[C@@H]2C=C1	212212589	WJQPCOATRHGGRC-MRVPVSSYSA-N	189.170	0.721	0	40	ACAB	
N[C@@]1(C(=O)O)C[C@@H]2CCC[C@@](O)(C2)C1	217620767	UGUCGIPNCJLENC-QNSHHTMESA-N	199.250	0.484	0	40	ACAB	
NC[C@@H]1[C@H]2CC[C@H]1[C@@H](O)C2	242750500	ZOWGYSSQUAALKE-OSMVPFSASA-N	141.214	0.352	0	40	ACAB	
C[C@@]1(CF)CCN1	257831008	JWBBAVZREINZDR-YFKPBYRVSA-N	103.140	0.708	0	40	ACAB	
O=C(NC1CCC1)[C@H]1CCOC1	306457492	AZJXGBHEQWKALY-ZETCQYMHSA-N	169.224	0.692	0	40	ACAB	
NCc1cc(C(F)(F)F)cnn1	606301393	SGVOYENUBHCKRK-UHFFFAOYSA-N	177.129	0.954	0	40	ACAB	
CC(=O)OCc1nonc1C	529501	CNMQRTZXLJEAPL-UHFFFAOYSA-N	156.141	0.441	0	40	ACAB	
COC(=O)[C@@H]1C[C@@]1(Cl)OC	1571541	DUXBZAFTZOOLAN-UJURSFKZSA-N	164.588	0.761	0	40	ACAB	
NC(=O)c1cccc(OCC(=O)O)c1	1611424	DCZLMOYGKHSTTQ-UHFFFAOYSA-N	195.174	0.249	0	40	ACAB	in-vitro
CC1(C)OC[C@H](CCCO)O1	1641746	BSLDYXOPGSOQGZ-ZETCQYMHSA-N	160.213	0.910	0	40	ACAB	
CN[C@@H]1CCCC[C@@H]1O	1765712	HILGAVODIXBHHR-RQJHMYQMSA-N	129.203	0.509	0	40	ACAB	in-vitro
Cc1cc(NC(N)=S)nc(C)n1	2538963	OZANUADAOVTFPU-UHFFFAOYSA-N	182.252	0.749	0	40	ACAB	
N[C@H]1C=C[C@H](N)CCCC1	5029920	KWMOBHIVYJNNQM-HTQZYQBOSA-N	140.230	0.771	0	40	ACAB	
C[C@@]1(C(=O)O)CCOC1=O	6482175	OCGGZLKMMJSXBM-LURJTMIESA-N	144.126	0.024	0	40	ACAB	
Cc1ccc(-n2cnnn2)cc1O	10336037	VGAFUMWYLCVIAA-UHFFFAOYSA-N	176.179	0.676	0	40	ACAB	
CC[C@@H](O)[C@H](C)N	13356351	JPGZDACJIPHKML-CRCLSJGQSA-N	103.165	0.105	0	40	ACAB	
C[C@@H](CO)NC(=O)c1ccccc1O	13357330	ATSKSNBYTZUJRU-ZETCQYMHSA-N	195.218	0.503	0	40	ACAB	
C[C@@H]1CCCN(C(=O)C(C)(C)N)C1	19672506	BFDGVIUAGUGXNN-MRVPVSSYSA-N	184.283	0.982	0	40	ACAB	
CN(C)[C@@H](CN)c1cccnc1	23363450	PEQPPVGTDBKQPE-VIFPVBQESA-N	165.240	0.643	0	40	ACAB	in-vitro
CCN1CC[C@@]2(CCCNC2)C1=O	23508785	OWITXTLBTBXEDK-SNVBAGLBSA-N	182.267	0.608	0	40	ACAB	
C1OCN2CSC[C@H]12	31749877	NIWQNVNAIJTMCP-YFKPBYRVSA-N	131.200	0.349	0	40	ACAB	
C[C@H](NC(=O)CN)c1ccccn1	35694999	GEASRHSCIVTSMS-ZETCQYMHSA-N	179.223	0.218	0	40	ACAB	
O=S1(=O)CCC(F)(F)C1	39088660	VRYOEMBHJGNZTI-UHFFFAOYSA-N	156.153	0.440	0	40	ACAB	
C1C[C@@H]2C[C@@H]2N1	40449192	WSSDGZWSPMAECX-UHNVWZDZSA-N	83.134	0.368	0	40	ACAB	in-vitro
COCCN1CCC[C@@H](N)C1	40740122	DXKXCEYSOXUATJ-MRVPVSSYSA-N	158.245	0.056	0	40	ACAB	in-vitro
C[C@@H](O)CCN1CCCC1	44115360	SHIIWUKLJUSVHG-MRVPVSSYSA-N	143.230	0.853	0	40	ACAB	
COCC(=O)N[C@H](C)c1cccnc1	69445101	KBTWDXBTCAHYQB-MRVPVSSYSA-N	194.234	0.905	0	40	ACAB	
C[C@H](N)CC[S@@](C)=O	71790285	MFWOBUUJNZADED-XNCJUZBTSA-N	135.232	0.102	0	40	ACAB	
OCc1cc2c([nH]1)CCNC2	72206956	ZMDVUITXIJKTIJ-UHFFFAOYSA-N	152.197	0.153	0	40	ACAB	
COC[C@@]1(C)CNC(=O)C1	72266542	HELHLVHSHBUNGL-SSDOTTSWSA-N	143.186	0.159	0	40	ACAB	in-vitro
N[C@@H]1CC[C@H](CCC(=O)O)C1	76592273	GGRUVOAXKSLODO-RNFRBKRXSA-N	157.213	0.979	0	40	ACAB	
NCc1cncn1Cc1ccccn1	76633061	XVILCMVKXMHYRJ-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
O=C1CC[C@H]([C@H]2CCCCN2)C(=O)N1	82909179	KKIQXXJYJDPRMR-HTQZYQBOSA-N	196.250	0.181	0	40	ACAB	
CC(C)n1nnnc1C1CCNCC1	83983232	XVYCKSCIVZHALE-UHFFFAOYSA-N	195.270	0.721	0	40	ACAB	
OC1CC(NCC2CC2)C1	84442880	GNGOCVUNUFXSIH-UHFFFAOYSA-N	141.214	0.509	0	40	ACAB	
O=C1N=Cc2cc(O)ccc21	85343511	SVYOHOKZTUIIMO-UHFFFAOYSA-N	147.133	0.965	0	40	ACAB	
Nc1nonc1-c1noc(C2CC2)n1	89263563	YSAGOZOSKQVUJC-UHFFFAOYSA-N	193.166	0.579	0	40	ACAB	
FC(F)[C@@]12CNC[C@@H]1C2	95942564	NRTAXGWWRFXJOB-NJGYIYPDSA-N	133.141	0.861	0	40	ACAB	in-vitro
CNC[C@@H]1[C@@H]2CCO[C@@H]21	96509269	ADJGNVSEIUBFEB-XVMARJQXSA-N	127.187	0.241	0	40	ACAB	
Clc1ccc(-n2cnnn2)nc1	96529947	KRJWDMTUKHXWOC-UHFFFAOYSA-N	181.586	0.711	0	40	ACAB	
Cc1nc(-c2n[nH]c(N)n2)co1	225971794	QLNBTIJKOMLQNJ-UHFFFAOYSA-N	165.156	0.350	0	40	ACAB	
CON(C)C(=O)C(C)(C)CO	238341455	SZJMFLISUFWJJV-UHFFFAOYSA-N	161.201	0.025	0	40	ACAB	
CO[C@H]1COCC[C@@H]1CO	306440979	RTJYNCAWSBHBLD-RQJHMYQMSA-N	146.186	0.030	0	40	ACAB	
O=C(N[C@H]1CC[C@H]1O)C1CCOCC1	585297988	NOFIMTBXPGEHNZ-DTWKUNHWSA-N	199.250	0.053	0	40	ACAB	
Cc1cnn(CCN2CCCC2=O)c1	1775985913	IFPBOOCDTTVTJZ-UHFFFAOYSA-N	193.250	0.814	0	40	ACAB	
CCOC(=O)C1=C[C@@H]2CCO[C@H]2O1	1590957	OYEXUPUOYRRWNX-RCOVLWMOSA-N	184.191	0.826	0	40	ACAB	
C[C@@H](NC(C)(C)C)C(=O)O	2516859	MRTPISKDZDHEQI-RXMQYKEDSA-N	145.202	0.848	0	40	ACAB	
CCN1CCSC1=N	3603186	BECXBMWBOQXHRX-UHFFFAOYSA-N	130.216	0.990	0	40	ACAB	
NC(=S)NNC1=NCCCCC1	4748343	JRABKOAHMLVXOW-UHFFFAOYSA-N	186.284	0.297	0	40	ACAB	
CC1=NNC(=O)C12CC2	5031154	DUZXHXOJMPMPFV-UHFFFAOYSA-N	124.143	0.272	0	40	ACAB	
O=C(O)c1ccnc2nccnc12	11919331	ITEIFSLULHWCCL-UHFFFAOYSA-N	175.147	0.723	0	40	ACAB	
COc1ccc(-n2cnnn2)cc1N	12371134	GUIVSRCLMJWTGQ-UHFFFAOYSA-N	191.194	0.253	0	40	ACAB	
Cn1nnc(-c2ccc(O)c(N)c2)n1	14988304	HRRKYVSHKUHMHO-UHFFFAOYSA-N	191.194	0.165	0	40	ACAB	
COC(=O)c1cccc[n+]1[O-]	15781189	XGHWESXDIVXZKH-UHFFFAOYSA-N	153.137	0.107	0	40	ACAB	
Nc1ccn2ncnc2c1	18559956	MWDPRMZMHGSFSJ-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
O[C@@H]1CCc2nc[nH]c2C1	18563047	UBGFAVGDVCIHSN-RXMQYKEDSA-N	138.170	0.259	0	40	ACAB	
Cc1cccnc1NC(=O)CCN	19813130	VNYXIYZTGGHELM-UHFFFAOYSA-N	179.223	0.677	0	40	ACAB	
Nc1ccc2c(c1)C(=O)NC(=O)C2	21994327	PDHSRMSTMSFHQQ-UHFFFAOYSA-N	176.175	0.081	0	40	ACAB	
c1cnc2c(n1)CCNC2	24190158	XPONSZGOXQPNGL-UHFFFAOYSA-N	135.170	0.122	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CC(=O)CS1	38301520	YPJJKEIIYAQKDK-YFKPBYRVSA-N	160.194	0.234	0	40	ACAB	
NS(=O)(=O)C1(Cl)CC1	39053867	VNEALRALYVKRHG-UHFFFAOYSA-N	155.606	0.004	0	40	ACAB	in-vitro
Cn1nccc1CN1CCCNCC1	41045881	KPOQQAIATOMLAZ-UHFFFAOYSA-N	194.282	0.215	0	40	ACAB	
CO[C@]1(C(=O)O)CCSC1	41922663	XEPQZFPZBUTGPW-ZCFIWIBFSA-N	162.210	0.593	0	40	ACAB	
O=C(O[C@@H]1CCNC1)C1CCC1	42769308	DEAYWCCOGHSKPE-MRVPVSSYSA-N	169.224	0.692	0	40	ACAB	
CCCn1cccc(C(=O)O)c1=O	43593291	KNNLKFXXFQAODX-UHFFFAOYSA-N	181.191	0.957	0	40	ACAB	
O=C(NCC1CCC1)[C@@H]1COCCO1	48314915	QJPVMCSAWFYBTD-VIFPVBQESA-N	199.250	0.318	0	40	ACAB	
NCCCOC[C@H]1CCOC1	49688981	WISWWPZLAUZKRG-MRVPVSSYSA-N	159.229	0.388	0	40	ACAB	in-vitro
Cc1nncc(C(=O)O)c1C(=O)O	57347360	CVABDRRVFYYQRM-UHFFFAOYSA-N	182.135	0.181	0	40	ACAB	
COC(=O)[C@]1(C)CN(C)CCC1=O	60091311	HOCCMCFPXFNQQT-SECBINFHSA-N	185.223	0.070	0	40	ACAB	
Cc1ccnc(N2CCC[C@H](O)C2)n1	61859757	LDOWWLKDZADARM-VIFPVBQESA-N	193.250	0.746	0	40	ACAB	
CCCNC(=O)[C@]1(C)CCCNC1	62851641	USEBETUYVXLDPL-SNVBAGLBSA-N	184.283	0.902	0	40	ACAB	
Cn1nccc1C(F)(F)C(=O)O	69021250	JIYVSLKBNLNUDF-UHFFFAOYSA-N	176.122	0.597	0	40	ACAB	
CCc1cc2ncc(N)cn2n1	71467834	FCPAXZGMXGFHPR-UHFFFAOYSA-N	162.196	0.874	0	40	ACAB	
Cc1cc([C@@H](O)CCN)n(C)n1	72206723	YZKPBPHPRGXYRZ-QMMMGPOBSA-N	169.228	0.111	0	40	ACAB	
C[C@H]1CN(C(=O)C2CC2)CC[C@@H]1N	74941854	QKXUJCFQMFMUBY-CBAPKCEASA-N	182.267	0.592	0	40	ACAB	
COC(=O)C1[C@@H]2CC[C@H]1CNC2	84310798	IISXRNXZCJZRMT-DHBOJHSNSA-N	169.224	0.405	0	40	ACAB	
CN1CC[C@H]2CCCN[C@@H]21	84327565	OXTYZLXHSRSSKX-HTQZYQBOSA-N	140.230	0.648	0	40	ACAB	
Nc1ccnn(CC2CC2)c1=O	96517608	MQPULJHHCJAXIR-UHFFFAOYSA-N	165.196	0.236	0	40	ACAB	
CCN1C(=O)[C@@H](N)[C@H]1c1ccccc1	96525948	YNFWUKQBXULJOO-VHSXEESVSA-N	190.246	0.917	0	40	ACAB	
CCOC(=O)/C=C(\N)C(F)F	96529435	UVDSFXKVWRRSQT-ARJAWSKDSA-N	165.139	0.657	0	40	ACAB	
Cc1nc([C@H]2CCNC2)no1	96862029	RFNIUBLYJWOZHO-LURJTMIESA-N	153.185	0.455	0	40	ACAB	
CC1(C)CNC[C@H](F)[C@@H]1O	222022689	JETLXIXZJFCRIB-WDSKDSINSA-N	147.193	0.315	0	40	ACAB	
CCSc1nc(C)nc(N)n1	76663	PJQMCVIFTDRXNT-UHFFFAOYSA-N	170.241	0.874	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](O)c1ccc(O)cc1	157075	VLOUFSKXRCPIQR-VIFPVBQESA-N	196.202	0.989	0	40	ACAB	in-vitro
CNc1ncnc2c1cnn2C	1576823	KOTSAGHCUMHESG-UHFFFAOYSA-N	163.184	0.405	0	40	ACAB	
CC(=O)OCC1=CCCN(C)C1	1719725	FFPZXKDLAYXUJY-UHFFFAOYSA-N	169.224	0.811	0	40	ACAB	
CCOC(=O)CCN(CC)C(C)=O	1728115	KCROSYWIKWNHMK-UHFFFAOYSA-N	187.239	0.808	0	40	ACAB	
O=C1Cc2cc3c(cc2N1)NC(=O)C3	3845090	VUVAREQTYNKVCH-UHFFFAOYSA-N	188.186	0.676	0	40	ACAB	
C[C@@H]1NC(=S)N(C2CC2)C1=O	4206525	ZHUOJFGTPZIDPO-BYPYZUCNSA-N	170.237	0.254	0	40	ACAB	in-vitro
C[C@H]1C[C@H](O)[C@H](C)CN1C	4343751	ZMPIXCGEZCZGGJ-CSMHCCOUSA-N	143.230	0.707	0	40	ACAB	
CCNCCCC[C@@H](N)C(=O)O	6385309	PJWAKMZYPDSMFR-SSDOTTSWSA-N	174.244	0.178	0	40	ACAB	in-vitro
CC(C)CCNC(=O)C(=O)NC1CC1	9909369	DTAOFUHOMCHNFR-UHFFFAOYSA-N	198.266	0.427	0	40	ACAB	
CNC[C@H](O)c1ccccc1OC	11802935	RAPKPGKZACIOJH-VIFPVBQESA-N	181.235	0.948	0	40	ACAB	
NC[C@@H]1Cc2ccccc2NC1=O	11982164	OOBQTKJLWXKQHA-QMMMGPOBSA-N	176.219	0.756	0	40	ACAB	in-vitro
Nc1ncnc2cccnc12	13517868	DGXAOSOMFMODCF-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	
C[C@@H](N)C(=O)N1CCc2ccccc21	15861529	XZHRLYUEEHDTFI-MRVPVSSYSA-N	190.246	0.923	0	40	ACAB	in-vitro
COC(=O)[C@H](C)Sc1ncn[nH]1	16322474	CRGLLAKAXVWCMX-BYPYZUCNSA-N	187.224	0.458	0	40	ACAB	
CS(=O)(=O)[C@H]1CCC[C@@H](N)C1	19421962	AKOGHTLFCULLKV-RQJHMYQMSA-N	177.269	0.301	0	40	ACAB	in-vitro
CC[C@H](C)NC(=O)[C@H](N)C(C)C	19478756	PJSLBNWKRDGEAM-JGVFFNPUSA-N	172.272	0.884	0	40	ACAB	
C[C@@H]1CNCc2cncnc21	20973371	GPEPSROJJDAKPD-ZCFIWIBFSA-N	149.197	0.683	0	40	ACAB	
COc1cccc([C@H](N)CN)c1	35677102	FEYNEJSEBGSCJI-SECBINFHSA-N	166.224	0.654	0	40	ACAB	
CC(=O)N[C@@H]1CCCC[C@H]1N	38049480	JDKZDCWZINFNFM-HTQZYQBOSA-N	156.229	0.392	0	40	ACAB	
COC(=O)c1nc(C)[nH]c1C(=O)OC	38889976	VDZTVYDVQVCQMR-UHFFFAOYSA-N	198.178	0.291	0	40	ACAB	
COc1cccc2c1C(=O)NCC2	39347520	RBGJBRPKCUAHJQ-UHFFFAOYSA-N	177.203	0.981	0	40	ACAB	
NCc1ccccc1N1CC[C@@H](O)C1	42783817	LTBPBFJZHZJYOR-SNVBAGLBSA-N	192.262	0.716	0	40	ACAB	
CNCc1ccnc(OC)c1	51523661	BMFZKBUDQUCZNE-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	
Cc1[nH]cnc1CNC1CCOCC1	54794650	VZWFHBMSEPBWGO-UHFFFAOYSA-N	195.266	0.987	0	40	ACAB	
CC1(C)CO[C@@H](CN)CO1	66054982	YZTHKQHXMCWPBH-LURJTMIESA-N	145.202	0.139	0	40	ACAB	
N[C@H](CO)C[C@@H]1CCCCO1	70884223	PTUBWMDHGLXCEL-YUMQZZPRSA-N	159.229	0.265	0	40	ACAB	
N=C1N[C@H]2CSC[C@H]2O1	72398227	PWCKYOOIXMSKLF-IUYQGCFVSA-N	144.199	0.025	0	40	ACAB	
Cn1ncc2c1C[C@H](CN)CC2	82403387	VWISIDHVFVQFGK-SSDOTTSWSA-N	165.240	0.484	0	40	ACAB	
NCC1(N2CCOCC2)CCC1	82633573	AHSKOHBWGVBSDE-UHFFFAOYSA-N	170.256	0.200	0	40	ACAB	
O=C(O)Cc1csnn1	82839641	ZSAROPYHJCBWKE-UHFFFAOYSA-N	144.155	0.165	0	40	ACAB	
O=C(NC1COC1)C1CCC1	87196006	CLZOSWZJQOZJMJ-UHFFFAOYSA-N	155.197	0.302	0	40	ACAB	
Cc1c(OCCCO)cc[n+]([O-])c1C	90469524	RYLCQKVUQVRROD-UHFFFAOYSA-N	197.234	0.698	0	40	ACAB	
COC(=O)[C@H](C)N1CCSCC1	96319908	YUXNSHLRTABVBP-ZETCQYMHSA-N	189.280	0.597	0	40	ACAB	in-vitro
C[C@H](N)c1ccn2cnnc2c1	107315388	PCRBEAIKXQKVOV-LURJTMIESA-N	162.196	0.749	0	40	ACAB	
NC[C@@H]1CC[C@@H](CN)S1	212970828	QKEMZFXFMJFOCB-WDSKDSINSA-N	146.259	0.168	0	40	ACAB	
C[C@@H]1CCNC[C@H]1C(=O)N(C)C	217781295	IJVMQWQUSSPNMT-HTQZYQBOSA-N	170.256	0.320	0	40	ACAB	
COC(=O)C[C@@H]1CNCC[C@@H]1F	259922510	PQTWDHFAVHJVIL-RQJHMYQMSA-N	175.203	0.497	0	40	ACAB	
CC(C)(C)OC(=O)NC1(F)CNC1	265540608	JZRQBMFBYRSCFQ-UHFFFAOYSA-N	190.218	0.780	0	40	ACAB	
N[C](Cc1cccs1)C(=O)O	1560408641	FOOJWBFKNTWEEQ-UHFFFAOYSA-N	170.213	0.866	0	40	ACAB	
Cc1cc2n(c1C)CCNC2=O	1857793154	VMFWVSAYCODDSU-UHFFFAOYSA-N	164.208	0.848	0	40	ACAB	
COc1ccc(-c2nnnn2C)cc1	390663	JITUWBFYZBPDCZ-UHFFFAOYSA-N	190.206	0.886	0	40	ACAB	
CC(C)C[C@@H](NO)C(=O)O	392934	HJEXNFCNNXWHLC-RXMQYKEDSA-N	147.174	0.465	0	40	ACAB	
N=C(N)c1ccc(C(=N)N)cc1	399551	UNMMLGAPDZGRJJ-UHFFFAOYSA-N	162.196	0.255	0	40	ACAB	
C1CO[C@H]([C@H]2CCCN2)C1	3732393	YBVFSMCQBPGSSG-SFYZADRCSA-N	141.214	0.917	0	40	ACAB	in-vitro
CC[C@@H]1CCC[C@]12NC(=O)NC2=O	4769438	VJXHIENFTGBOEC-MUWHJKNJSA-N	182.223	0.775	0	40	ACAB	
O=NNc1cncc(NN=O)n1	6524484	YYFBJYIQOGOONU-UHFFFAOYSA-N	168.116	0.663	0	40	ACAB	
CNCCn1cc(C)cn1	21953189	SKEYOVWQNNDJMI-UHFFFAOYSA-N	139.202	0.411	0	40	ACAB	
OC[C@@H]1CCCN2CCC[C@H]12	38265469	DATGBSBEMJWBMW-DTWKUNHWSA-N	155.241	0.853	0	40	ACAB	
C[C@H]1CCN(CCO)C1	40724128	ZOTVJESZONIGGS-ZETCQYMHSA-N	129.203	0.321	0	40	ACAB	in-vitro
CCN(CCO)CC1CCNCC1	42783264	PPHFKSFLLGAVOU-UHFFFAOYSA-N	186.299	0.300	0	40	ACAB	
Cc1cccc(OC(=O)CN)c1	49804828	ITRJMEBTPBMAHQ-UHFFFAOYSA-N	165.192	0.859	0	40	ACAB	
CO[C@H]1CCCC[C@@H]1S(N)(=O)=O	50349663	DZYIOXFFROWCJI-BQBZGAKWSA-N	193.268	0.233	0	40	ACAB	
NC[C@H](CC(=O)O)c1cccnc1	58519468	DOTYFCGIRRDDDU-QMMMGPOBSA-N	180.207	0.599	0	40	ACAB	
Cc1nc([C@@H](N)[C@H]2CCCO2)no1	70453715	RDHRZNSMRZRJJO-RQJHMYQMSA-N	183.211	0.557	0	40	ACAB	
N[C@@H]1CC[C@H](CC(=O)O)C1	72266091	OZYOYXWJIWFPHA-NTSWFWBYSA-N	143.186	0.589	0	40	ACAB	
C1CCN(C[C@@H]2COCCN2)CC1	83137863	JHVLTSYHKSXYAL-SNVBAGLBSA-N	184.283	0.461	0	40	ACAB	
COC(=O)C1(CN)CC=CC1	83740479	VKSFVNHEFAUPAB-UHFFFAOYSA-N	155.197	0.455	0	40	ACAB	
O=C(O)c1cnn2c1SCC2	96035805	ZOEZAYVCCMJVCR-UHFFFAOYSA-N	170.193	0.687	0	40	ACAB	
COCC1(C)CNC1	98209964	CSHZUQSDZADLIZ-UHFFFAOYSA-N	115.176	0.242	0	40	ACAB	in-vitro
O[C@@H]1[C@H]2[C@H]3[C@H]4C[C@@H]2[C@H]2[C@@H]4[C@H]3[C@@H]21	100714870	KSRRHRNTPWNNTN-QULHQPCFSA-N	148.205	0.735	0	40	ACAB	
OC[C@@H]1CCc2oncc2C1	211896254	YVLZGVZJSBKCCG-ZCFIWIBFSA-N	153.181	0.772	0	40	ACAB	
COC1(OC)CC(=O)C1	217592654	GXSQWVGLXXJVCA-UHFFFAOYSA-N	130.143	0.338	0	40	ACAB	
Cc1cc(O[C@H]2CCOC2)ncn1	223675604	BFONKCGTJNXNPY-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
NC[C@@H]1C[C@@H]1[C@H]1CCCO1	242390184	ACVLNHCGIPDVNU-BIIVOSGPSA-N	141.214	0.760	0	40	ACAB	
O[C@@H]1CCC[C@H]1OC[C@H]1CCOC1	250639936	GXVWLACYAVWWDL-IVZWLZJFSA-N	186.251	0.953	0	40	ACAB	
Nc1ccc[n+](Cc2ccccn2)c1	28253	VWJXNMHIOIXDIW-UHFFFAOYSA-N	186.238	1.000	0	40	ACAB	
O=Cc1cocc1CO	332260	NVVLCOOWODWKMS-UHFFFAOYSA-N	126.111	0.584	0	40	ACAB	
CN1C(=O)CS/C1=C/[N+](=O)[O-]	1387310	IVSXQNYSQUTACQ-GORDUTHDSA-N	174.181	0.267	0	40	ACAB	
OC[C@H]1COC(c2ccccc2)=N1	1584588	NRVMSFKEGIGIHL-VIFPVBQESA-N	177.203	0.824	0	40	ACAB	
O=[P@@H](O)c1cccnc1	1622766	CXCXPVAYKPQSHY-UHFFFAOYSA-N	143.082	0.174	0	40	ACAB	
NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	1732762	AZDKWAUSBOZMHG-PHDIDXHHSA-N	169.180	0.139	0	40	ACAB	
NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	1732764	AZDKWAUSBOZMHG-RITPCOANSA-N	169.180	0.139	0	40	ACAB	
CN(CCC(=O)O)Cc1cccnc1	4384387	RNUYTAIBTCEETM-UHFFFAOYSA-N	194.234	0.988	0	40	ACAB	
CC(C)NC(=O)[C@H]1CCCO1	5384424	APWSZPFCMZELMY-SSDOTTSWSA-N	157.213	0.690	0	40	ACAB	
C[C@H](N)COC[C@@H]1CCCO1	6678395	LLSWRLZOQCLMJS-YUMQZZPRSA-N	159.229	0.529	0	40	ACAB	
Nn1cnc2ccc(Cl)cc2c1=O	7779436	ZBLKVISBOLRJDY-UHFFFAOYSA-N	195.609	0.764	0	40	ACAB	in-vitro
NCC(=O)Nc1ccccc1F	11956859	FTIAWEJHCFHJJC-UHFFFAOYSA-N	168.171	0.723	0	40	ACAB	
C[C@@H](CN)CC(=O)O	13818298	CZGLBWZXGIAIBU-SCSAIBSYSA-N	117.148	0.056	0	40	ACAB	in-vitro
C[C@H](CN)OC[C@@H]1CCCO1	14628637	JOSNICIVZRKUDG-SFYZADRCSA-N	159.229	0.529	0	40	ACAB	
NC[C@@H](CO)Cc1cccc(F)c1	19282598	JDUOXVFIDWABFQ-VIFPVBQESA-N	183.226	0.935	0	40	ACAB	in-vitro
OCc1cnc2n1CCC2	20358128	BDQHFHMDXRFNGB-UHFFFAOYSA-N	138.170	0.322	0	40	ACAB	
CN(C)C(=O)CCCC(=O)O	20423504	IFPUIUKCHWNXJK-UHFFFAOYSA-N	159.185	0.330	0	40	ACAB	
N[C@H]1COc2ncccc21	25922371	FVFOKJAXSFMXAT-LURJTMIESA-N	136.154	0.474	0	40	ACAB	in-vitro
Cn1nnc2cccc(N)c21	32189615	SUQCICOFGWTRRV-UHFFFAOYSA-N	148.169	0.551	0	40	ACAB	
Cc1csc2nc(=O)cc(N)n12	36047696	FZBCXDKITARKMX-UHFFFAOYSA-N	181.220	0.647	0	40	ACAB	
CN(CCN)Cc1ccncc1	37116429	FGPKBRMTWRXQIA-UHFFFAOYSA-N	165.240	0.472	0	40	ACAB	
O[C@@H]1CCC[C@H]1N1CCCC1	37489629	YUKHVOQROHUFMM-RKDXNWHRSA-N	155.241	0.996	0	40	ACAB	in-vitro
O=C(O)c1c[nH]c2c(c1=O)CCCC2	39202785	XXPUUIQPWKBEJW-UHFFFAOYSA-N	193.202	0.952	0	40	ACAB	
OC[C@@H]1COc2ccccc2N1	40564445	HGLQOUQCZZTDIV-SSDOTTSWSA-N	165.192	0.852	0	40	ACAB	in-vitro
O[C@@H]1C[C@H]2C=C[C@@H]3C[C@@H](O)C1C23	45027913	KMEWXMMVQQNLKQ-OUUZFZCISA-N	166.220	0.550	0	40	ACAB	
Cc1nc(CO)[nH]c1C	45205748	XRUICZARPZYJTK-UHFFFAOYSA-N	126.159	0.519	0	40	ACAB	in-vitro
C[C@H](Cc1cnn(C)c1)C(=O)O	50541265	VRENFGFZLQYHLS-ZCFIWIBFSA-N	168.196	0.683	0	40	ACAB	
CCn1cnnc1[C@@H]1CCCNC1	52345252	ZNSVPQLNYYMMGF-MRVPVSSYSA-N	180.255	0.765	0	40	ACAB	in-vitro
Nc1cccc2c1C(=O)C(=O)N2	66338945	MQRCEPSCJLYNKO-UHFFFAOYSA-N	162.148	0.404	0	40	ACAB	
Cc1csc(N2CC(O)C2)n1	70838812	SAGFLAUFNRRANQ-UHFFFAOYSA-N	170.237	0.632	0	40	ACAB	
O[C@@H]1CCN(Cc2cncs2)C1	72203722	ILMHVKMFIHYGJQ-SSDOTTSWSA-N	184.264	0.710	0	40	ACAB	
NCc1nc([C@H]2CCCO2)n[nH]1	72236530	JVTDQMVDMNNHQB-RXMQYKEDSA-N	168.200	0.115	0	40	ACAB	
N[C@@H]1CCC[C@H]2OCC[C@@H]12	75772191	RPBKHWWRNPJZLF-XLPZGREQSA-N	141.214	0.903	0	40	ACAB	in-vitro
CCn1cccc(C=O)c1=O	82408229	WCLPHFRFJZGBKH-UHFFFAOYSA-N	151.165	0.681	0	40	ACAB	
C[C@@]1(C(=O)O)CCCC(=O)N1	84324490	HOPBYOIUUUBQPM-ZETCQYMHSA-N	157.169	0.130	0	40	ACAB	
CCCC1(O)CNC1	84327112	OGBGHDPRXMVWSD-UHFFFAOYSA-N	115.176	0.121	0	40	ACAB	
Cc1ccc(-c2nnn[nH]2)nc1C	95213136	RONUJJSSXIMYSF-UHFFFAOYSA-N	175.195	0.879	0	40	ACAB	
CCn1ncc(C)c1C(=O)O	95627542	HTDFCPGHFOOHKQ-UHFFFAOYSA-N	154.169	0.910	0	40	ACAB	
COC(=O)c1cc[n+]([O-])c(Cl)c1	95704710	OKTVLBKJSLNYKH-UHFFFAOYSA-N	187.582	0.760	0	40	ACAB	
NCc1cncc(C(F)(F)F)n1	95761739	WWNQLVYXFJJCEQ-UHFFFAOYSA-N	177.129	0.954	0	40	ACAB	
N[C@]1(C(F)(F)F)CCCNC1	96528068	XDTJFSNENZWBSS-RXMQYKEDSA-N	168.162	0.630	0	40	ACAB	
CCCc1cnn(CC(=O)O)c1	96528850	DDELELVEZJERAY-UHFFFAOYSA-N	168.196	0.920	0	40	ACAB	
Nc1ccoc1	100443285	MUGLENOZWVKNRY-UHFFFAOYSA-N	83.090	0.862	0	40	ACAB	
N/C(N=O)=C1\N=CC=CN1	100498094	RYYZBKPHKBOVSQ-SNAWJCMRSA-N	138.130	0.026	0	40	ACAB	
Cn1nc(O)c(Cl)c1C(=O)O	107315904	SHVMNDFBACLEBP-UHFFFAOYSA-N	176.559	0.477	0	40	ACAB	
O=C(O)[C@@]12CC[C@@H](C[C@H]1O)C2	108625062	VNLXGAINUPBXNF-SHYZEUOFSA-N	156.181	0.622	0	40	ACAB	
CN1CCC[C@@H](O[C@H]2CCNC2)C1	109689252	XIVNNKOFRKWACO-VHSXEESVSA-N	184.283	0.459	0	40	ACAB	
O=C([C@@H](O)C(F)(F)F)N1CCCC1	142611884	RQZXYWVKRSVBQX-RXMQYKEDSA-N	197.156	0.532	0	40	ACAB	
COC(=O)c1cc2c(N)ccnc2[nH]1	214887340	UOCCCRIYIIXBIG-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@]1(C)c1ccncc1	256051090	HQVLNVUSYNQIMR-SCZZXKLOSA-N	191.234	0.096	0	40	ACAB	
CN(c1cnccn1)[C@H]1CC[C@H]1O	585298340	UJZHJDKIZZZYFF-JGVFFNPUSA-N	179.223	0.436	0	40	ACAB	
CCNC(=O)C1CC1	396534	WLQCOYYCNXROKF-UHFFFAOYSA-N	113.160	0.533	0	40	ACAB	
O=C(O)CC[C@H]1COCCO1	486306	BDPCAKPXEIRIJA-LURJTMIESA-N	160.169	0.267	0	40	ACAB	biogenic
C[C@H]1Cn2c(nccc2=O)S1	1569492	ORGOHTXOGSBJPA-YFKPBYRVSA-N	168.221	0.738	0	40	ACAB	
CN1C[C@@H]2CC[C@H](C1)C2=O	1706469	PWDMSFNAQAQMBT-KNVOCYPGSA-N	139.198	0.527	0	40	ACAB	in-vitro
O=C1NC(=O)[C@H](Cc2ccco2)N1	1747087	QQJIYYYTWUDJTM-LURJTMIESA-N	180.163	0.030	0	40	ACAB	
O=c1nc[nH]c2ccc3[nH]ncc3c12	5581320	WRNIUKHYQMFUJV-UHFFFAOYSA-N	186.174	0.799	0	40	ACAB	
COCCN1CCCC1=O	5997847	QKGBRANQIWBMED-UHFFFAOYSA-N	143.186	0.255	0	40	ACAB	
CCCCCNC(=O)C(=O)NC1CC1	9994641	XLJRTUHZVNEKTK-UHFFFAOYSA-N	198.266	0.571	0	40	ACAB	
COCCn1nc(C)c(C(=O)O)c1C	11920473	ZRCIUCCLIMARHS-UHFFFAOYSA-N	198.222	0.845	0	40	ACAB	
c1ncn(C[C@@H]2CCCN2)n1	12399024	AGIXGQFDUZRXCT-ZETCQYMHSA-N	152.201	0.030	0	40	ACAB	in-vitro
CCOC(=O)/C=C\N1CC1	17376046	OICDJJATTQWQLV-ARJAWSKDSA-N	141.170	0.379	0	40	ACAB	
C[C@@](O)(CN)Cc1ccco1	19684309	LOFSZQHFXQSWFJ-QMMMGPOBSA-N	155.197	0.532	0	40	ACAB	
CCOC(=O)CCNCCOC	19736935	YRZBCDDHSOESLU-UHFFFAOYSA-N	175.228	0.176	0	40	ACAB	
CCCN1CNC(=S)NC1	20191576	WIMAATPRQRTZSY-UHFFFAOYSA-N	159.258	0.091	0	40	ACAB	
CNS(=O)(=O)c1ccc(C)s1	20255488	RYLKCNHZSMYSRF-UHFFFAOYSA-N	191.277	0.965	0	40	ACAB	
Cc1ccc(C[C@@H](N)CO)cc1	20268020	KGABCHNHTDSRSH-SNVBAGLBSA-N	165.236	0.857	0	40	ACAB	in-vitro
CC(=O)OC/C=C/CN1CCOCC1	31947083	DTCLHOGJXBEUAG-NSCUHMNNSA-N	199.250	0.438	0	40	ACAB	
Nc1ccc2c(c1)CCS2(=O)=O	32918443	MUJRANWRSSQSBC-UHFFFAOYSA-N	183.232	0.599	0	40	ACAB	
CCn1ccc(=O)c(O)c1	33638842	KSFQNMZAJKFRIO-UHFFFAOYSA-N	139.154	0.574	0	40	ACAB	
COC(=O)[C@H]1[C@@H]2CCO[C@@H]21	39087422	GXZWDGVVQCYWMR-ZLUOBGJFSA-N	142.154	0.194	0	40	ACAB	
O[C@H]1CCN(c2cncc(Cl)n2)C1	42783546	XEFKCMOGRCBXAO-LURJTMIESA-N	199.641	0.701	0	40	ACAB	in-vitro
CCOC(=O)CC(=O)c1ncccn1	43501784	YXQVCDKVZVKIHC-UHFFFAOYSA-N	194.190	0.613	0	40	ACAB	
CC[C@@H](C)C[C@H](N)CO	44463830	HFTBNMIETSNLEF-RQJHMYQMSA-N	131.219	0.742	0	40	ACAB	
Cc1noc(C[C@@H]2CCCNC2)n1	54301302	WEEDXVFNBNAFOP-QMMMGPOBSA-N	181.239	0.920	0	40	ACAB	
c1cnc(-n2ccnc2)cn1	59705344	WIVMRJUXSGKZRU-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	
COCC(=O)N1CCC(C)CC1	70223360	IMTUWBPPHCRJTK-UHFFFAOYSA-N	171.240	0.891	0	40	ACAB	
OC1CN(c2ccccn2)C1	70838638	XIAUMMVPCVOPGB-UHFFFAOYSA-N	150.181	0.263	0	40	ACAB	
C[C@H](N)C(C)(C)CN(C)C	71372463	ICEDGCVQOZKTIH-ZETCQYMHSA-N	144.262	0.921	0	40	ACAB	in-vitro
Cc1[nH]c2ccnn2c(=O)c1C	71474321	JHODNYRWCLLGEN-UHFFFAOYSA-N	163.180	0.639	0	40	ACAB	
NCC1CC2(CCNCC2)C1	75824176	MEHDDJKTDYHMCU-UHFFFAOYSA-N	154.257	0.725	0	40	ACAB	
OCCCN1CCC1	79064812	FUEPSWDWSHCZHJ-UHFFFAOYSA-N	115.176	0.075	0	40	ACAB	in-vitro
CS(=O)(=O)c1ccc(C(=O)O)[nH]1	82391096	OOYWEECLLQOIBG-UHFFFAOYSA-N	189.192	0.116	0	40	ACAB	
O=C(O)c1cc(C2CC2)[nH]c(=O)c1	82397404	SRFWIYLEHUULCU-UHFFFAOYSA-N	179.175	0.951	0	40	ACAB	in-vitro
Cc1nn2cccnc2c1N	84253137	VIERACJUCXFBED-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
C1=CNCC1	88260497	RSEBUVRVKCANEP-UHFFFAOYSA-N	69.107	0.493	0	40	ACAB	in-vitro
NNc1nccc(F)c1F	96171577	GUGYEAKMIFNDPW-UHFFFAOYSA-N	145.112	0.645	0	40	ACAB	
CN1CCC(n2ccc(N)n2)CC1	98209863	HNNCKVWIQIKZBN-UHFFFAOYSA-N	180.255	0.732	0	40	ACAB	in-vitro
O=C1N[C@@H]2C3[C@@H]4C=CC(C=C[C@@H]34)[C@@H]12	104278852	MWRCOYWVZAPHAG-AMZFWEGRSA-N	173.215	0.719	0	40	ACAB	
C[C@@H](F)CCN	107272625	LMRNCVNWJNBQNO-SCSAIBSYSA-N	91.129	0.693	0	40	ACAB	in-vitro
N#CC1(CC(=O)O)CCOCC1	197845199	RPFNOTVPOGGITO-UHFFFAOYSA-N	169.180	0.781	0	40	ACAB	
OC[C@H]1CCO[C@H]1C(F)(F)F	217609450	WWOIRWKNGJBNCS-RFZPGFLSSA-N	170.130	0.946	0	40	ACAB	
CC(C)Cc1cc(=O)nc(CO)[nH]1	219778094	CFNCMQQCJAPCRG-UHFFFAOYSA-N	182.223	0.461	0	40	ACAB	
Cc1cc([C@H](O)CCO)nn1C	242495155	FXFQFUYVXFKUSD-MRVPVSSYSA-N	170.212	0.144	0	40	ACAB	
NC(=O)CC1CC(F)(F)C1	409427272	VMUMSZRJAGJBDM-UHFFFAOYSA-N	149.140	0.907	0	40	ACAB	
CC(=O)Cn1nc(C2CC2)n(C)c1=O	585651299	MTGLUBJGLXVKRB-UHFFFAOYSA-N	195.222	0.048	0	40	ACAB	
CC(C)CNC(N)=S	390634	RGTMILHZLXZRGF-UHFFFAOYSA-N	132.232	0.476	0	40	ACAB	in-vitro
CCCn1nnnc1NC(=O)CC	569478	IMQMWCSRQROTLN-UHFFFAOYSA-N	183.215	0.432	0	40	ACAB	
COC(=O)[C@H](O)c1cccc(OC)c1	1649052	WTOMYBNSWGVPAH-SECBINFHSA-N	196.202	0.902	0	40	ACAB	
CSc1ccc(C(N)=O)cn1	1697334	ZVDPECSGNIQOCM-UHFFFAOYSA-N	168.221	0.902	0	40	ACAB	
OCCN(CCO)c1cccc(F)c1	2022069	GFXQBWUWIQBIKN-UHFFFAOYSA-N	199.225	0.617	0	40	ACAB	
COC(=O)[C@@H](C)NC(=O)C(F)(F)F	2145546	JMVPNAUEPQEDJW-GSVOUGTGSA-N	199.128	0.226	0	40	ACAB	
OC(F)(F)[C@](O)(F)C(F)(F)F	4529513	XZUFJUJMSCHNDB-SFOWXEAESA-N	184.035	0.792	0	40	ACAB	
O=C1N[C@@H](O)c2ccccc21	6117448	KAUMDYDNLPQESC-ZETCQYMHSA-N	149.149	0.421	0	40	ACAB	
NCc1nnnn1C1CCCCC1	11920051	TULFVVFBFIUMPT-UHFFFAOYSA-N	181.243	0.637	0	40	ACAB	
N[C@]1(C(=O)O)C[C@H]1c1cccc(O)c1	13453808	QJIGJBFNKLGGML-WCBMZHEXSA-N	193.202	0.662	0	40	ACAB	
NC(=O)CCc1ccc(C(=O)O)cc1	20216513	HOJJHPIMYDUOKD-UHFFFAOYSA-N	193.202	0.803	0	40	ACAB	in-vitro
COc1ccc2c(c1)CC(=O)NC2	26895597	NYTWDTKDEQPNEN-UHFFFAOYSA-N	177.203	0.868	0	40	ACAB	
NCCn1nc2ccccc2n1	38949192	INACWHUYXXAULT-UHFFFAOYSA-N	162.196	0.390	0	40	ACAB	in-vitro
N[C@@H]1CCCN(c2ccncn2)C1	41030358	AYHGBQRVBWIMAJ-MRVPVSSYSA-N	178.239	0.404	0	40	ACAB	in-vitro
Clc1cc(OC2CNC2)ncn1	42770133	AXZLAPPSEJELCK-UHFFFAOYSA-N	185.614	0.481	0	40	ACAB	
C1CNC[C@@H](CCN2CCOCC2)C1	42783345	BYSFAURTJRJEHE-LLVKDONJSA-N	198.310	0.708	0	40	ACAB	
CCOC(=O)C[C@@](N)(CC)C(=O)O	64219535	OHYSATZTWCWEHR-QMMMGPOBSA-N	189.211	0.132	0	40	ACAB	
CCN(C)CCNC(=O)c1ccn[nH]1	65403845	UPTBBICBYGGLBE-UHFFFAOYSA-N	196.254	0.091	0	40	ACAB	
C[C@H](N)C[C@@H](C)C(=O)O	79700789	LQVGFAZAFLLLQE-UHNVWZDZSA-N	131.175	0.444	0	40	ACAB	
NC(=S)c1ncc[nH]1	80131864	JYLLSRXJCBEPFX-UHFFFAOYSA-N	127.172	0.044	0	40	ACAB	
NCCC1(CO)CC1	83854004	OAJCCDYAAMJBNI-UHFFFAOYSA-N	115.176	0.108	0	40	ACAB	
COc1cc(N2CC[C@H](N)C2)ncn1	85481279	OSKFDEKMQCOKHI-ZETCQYMHSA-N	194.238	0.023	0	40	ACAB	
CCN1CCOC[C@H]1CC(=O)O	87507341	JEMOSXTZSIFEOL-SSDOTTSWSA-N	173.212	0.182	0	40	ACAB	
CC[C@@]1(N)CN2CCC1CC2	95097606	ZFYHVFICRYOGBQ-SECBINFHSA-N	154.257	0.820	0	40	ACAB	
C[C@@H](N)c1nc2cnccc2c(=O)[nH]1	96510439	NMHZSJDWVAKOBO-RXMQYKEDSA-N	190.206	0.338	0	40	ACAB	
CC(=O)CN1CCC[C@H](C(=O)O)C1	96516170	RLHXBMLOQTXINX-QMMMGPOBSA-N	185.223	0.372	0	40	ACAB	
CCO[C@H]1C[C@@H](N)C1	103539399	JEUJTNFONKUPKD-IZLXSQMJSA-N	115.176	0.513	0	40	ACAB	
O[C@H]1CC[C@@H](O)[C@@H]2CC[C@@H]1S2	104095088	GCJMTGFOVFQVGL-YWIQKCBGSA-N	174.265	0.766	0	40	ACAB	
Cc1c(N)cnn1[C@@H]1CCOC1	148621470	VCHJIYGWBCJHGW-SSDOTTSWSA-N	167.212	0.735	0	40	ACAB	in-vitro
COC(=O)[C@@H](C)O[C@@H]1CCCNC1	215550664	RIYNWZCIAMCKLN-HTQZYQBOSA-N	187.239	0.317	0	40	ACAB	
CC1=C(N)C(C)(C)N(C)S1(=O)=O	222554132	BQVLRKJXIMCKEX-UHFFFAOYSA-N	190.268	0.230	0	40	ACAB	
CC[C@]1(C)C[C@]1(NC(C)=O)C(=O)OC	256051986	LKFJLHACJHFHKV-ZJUUUORDSA-N	199.250	0.854	0	40	ACAB	
CC1(C)C(=O)N([C@@H]2CCCNC2)C1=O	256051997	LLLASMAVSZQRHD-SSDOTTSWSA-N	196.250	0.133	0	40	ACAB	
O[C@@H]1COC[C@@H]1N1C[C@H]2CC[C@H]1C2	306713492	XTOZMDXAXCNQMU-AATLWQCWSA-N	183.251	0.230	0	40	ACAB	
O[C@@H]1CSc2cccc[n+]2C1	497165	QUUWGSSHBLENTO-ZETCQYMHSA-N	168.241	0.441	0	40	ACAB	
CC(=O)c1sc(N)c(C(N)=O)c1C	1086145	KBRGADOLGGRECO-UHFFFAOYSA-N	198.247	0.940	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@]1(C)OC(C)=O	1681268	BYHJWLVRFNSWOQ-VXNVDRBHSA-N	186.207	0.891	0	40	ACAB	
C[C@H]1COC2(CCNCC2)O1	2572547	HVIXIYZITLDVOU-ZETCQYMHSA-N	157.213	0.501	0	40	ACAB	
CNC[C@@]12C=C[C@@H](C[C@H](O)C1)O2	3851607	ZBJWBKMYJBMAQK-XHNCKOQMSA-N	169.224	0.054	0	40	ACAB	
CCN(CC)CC[C@@H](O)CN	5572999	OQQKRNBWMQAHAU-MRVPVSSYSA-N	160.261	0.038	0	40	ACAB	
CN(C(=O)CCN)c1ccccc1	11755160	DVBJRCJZHINEGR-UHFFFAOYSA-N	178.235	0.998	0	40	ACAB	
CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O	17111733	RLJWNHYAZXPZFE-KZVJFYERSA-N	191.230	0.813	0	40	ACAB	
CSc1cc(=O)[nH]c(N)n1	17301567	YRUSLGRCVKHFAP-UHFFFAOYSA-N	157.198	0.074	0	40	ACAB	
CCCOCCOCCOCCO	19075767	KCBPVRDDYVJQHA-UHFFFAOYSA-N	192.255	0.439	0	40	ACAB	
CC(C)n1ccc(CN)n1	26547103	DWVZJJWBGYDTEZ-UHFFFAOYSA-N	139.202	0.923	0	40	ACAB	in-vitro
CCN(C)C(=O)C1CCNCC1	37078936	DFSNQAGPMJFAHX-UHFFFAOYSA-N	170.256	0.464	0	40	ACAB	
CCc1ccc(N)nn1	43214521	JVRXNCNTXAJARI-UHFFFAOYSA-N	123.159	0.621	0	40	ACAB	in-vitro
CN1CCC(OCC(=O)O)CC1	43830116	BTWUCJHAVODJLC-UHFFFAOYSA-N	173.212	0.182	0	40	ACAB	
CCc1nc(C(=O)O)cc(=O)[nH]1	49469947	BXQWLKTVPZPPAX-UHFFFAOYSA-N	168.152	0.031	0	40	ACAB	
CCC(CC)C(=O)N1CC[C@H](N)C1	50228824	FGKADXLAPPPIMR-VIFPVBQESA-N	184.283	0.982	0	40	ACAB	
C[C@@H](C(=O)O)C1(O)CCC1	52259824	LADZBZXIORDCEZ-YFKPBYRVSA-N	144.170	0.622	0	40	ACAB	
COCc1nc([C@@H]2CCCNC2)no1	62257439	JKNOEEYGNFRJNR-SSDOTTSWSA-N	197.238	0.683	0	40	ACAB	
Nc1cc(N2CCCC2)ncn1	72192627	CHCHPUSMVJWOHI-UHFFFAOYSA-N	164.212	0.659	0	40	ACAB	in-vitro
Cc1nc2ccncc2c(=O)[nH]1	82048539	QFIRLJWKTODOBH-UHFFFAOYSA-N	161.164	0.627	0	40	ACAB	
O[C@]1(C(F)F)CCCNC1	82164448	GLTKXROZFAJDFJ-ZCFIWIBFSA-N	151.156	0.366	0	40	ACAB	
CN(c1ncccn1)[C@@H]1CCCNC1	82500103	MIOFYMAFARGTAY-SECBINFHSA-N	192.266	0.665	0	40	ACAB	
NCc1ncc2n1CCCC2	82840995	RTNPCGFDOJLINJ-UHFFFAOYSA-N	151.213	0.678	0	40	ACAB	
Cn1cc([C@@H]2CCCCN2)nn1	82852373	ZUXIXDZSVNKDBQ-ZETCQYMHSA-N	166.228	0.630	0	40	ACAB	
COc1cnnc(C(=O)O)c1	84312435	YOPNWBUWFQFLHQ-UHFFFAOYSA-N	154.125	0.183	0	40	ACAB	
COCCONc1nc(=O)[nH]cc1C	85221267	KNYQCJJWZZCAGS-UHFFFAOYSA-N	199.210	0.068	0	40	ACAB	in-vitro
C[C@@H]1CC[S@@](=O)CCN1	85318098	QPIBDXWIHXCSIZ-MUWHJKNJSA-N	147.243	0.117	0	40	ACAB	in-vitro
COC[C@@H](O)C1(CN)CCC1	85396669	VCFLPTAXKBYBMM-SSDOTTSWSA-N	159.229	0.123	0	40	ACAB	
COC(=O)c1ccccc1C(N)=O	90513521	ZZOHVJNFBQBFNG-UHFFFAOYSA-N	179.175	0.572	0	40	ACAB	
CC(C)[C@H]1C[C@H](O)CCN1	98180718	BOGONQZBEUCYFM-HTQZYQBOSA-N	143.230	0.755	0	40	ACAB	in-vitro
C[C@@]1(O)C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]2[C@@H]1O	100716740	IFPNLJNFJQPXDA-OJHQEIPXSA-N	180.247	0.940	0	40	ACAB	
O=C1C[C@H]2[C@@H]3[C@H]4[C@@H]5CC(=O)[C@@H]([C@H]14)[C@H]2[C@@H]35	104291646	KNGUUABQLYGHKC-VMCRVBAASA-N	188.226	0.902	0	40	ACAB	
O=c1[nH]nc(CCO)c2ccccc12	196430438	NFEVNQWRVUNGBF-UHFFFAOYSA-N	190.202	0.458	0	40	ACAB	
COC(=O)[C@H]1NCCC12CC2	215514685	ZBTOFBKKQWDCEK-ZCFIWIBFSA-N	155.197	0.302	0	40	ACAB	
Nc1ccccc1-n1cc(CO)nn1	225782160	ONEMGTISMXMUJZ-UHFFFAOYSA-N	190.206	0.342	0	40	ACAB	
NC(=O)c1ccnc(OCC2CC2)c1	253400249	KXHKXQPTHMGDPQ-UHFFFAOYSA-N	192.218	0.969	0	40	ACAB	
Cn1ccc2ccn(C)c2c1=O	306550804	HKFFYZDSLSOEMD-UHFFFAOYSA-N	162.192	0.877	0	40	ACAB	
Cc1nnc(N(C)[C@@H]2CC[C@H]2O)s1	585297526	GAVMITGVROTGLY-RNFRBKRXSA-N	199.279	0.806	0	40	ACAB	
Cc1cc(C(=O)N[C@H]2CC[C@@H]2O)no1	585298367	URBCXGHAUJDMDR-XPUUQOCRSA-N	196.206	0.236	0	40	ACAB	
N[C@@H]1COC[C@H]1Oc1ccc(F)cn1	585653115	AEADOIALHAXWAY-HTQZYQBOSA-N	198.197	0.326	0	40	ACAB	
c1ccc(OCCn2cnnn2)cc1	1423275	PRLSYTREZVFRAB-UHFFFAOYSA-N	190.206	0.752	0	40	ACAB	
Cn1c(N)cc(=O)n(C)c1=S	1621495	YSCSFOCIVLPFQL-UHFFFAOYSA-N	171.225	0.035	0	40	ACAB	
CSc1ncc(CO)c(N2CC2)n1	1682712	PEHYLHDLMNLXGX-UHFFFAOYSA-N	197.263	0.511	0	40	ACAB	
CC[C@H](O)[C@H]1CCCCN1	1692996	VCCAAURNBULZRR-SFYZADRCSA-N	143.230	0.899	0	40	ACAB	in-vitro
Nc1ncnc(Cl)n1	2036831	ULVNIJSKNRGBHX-UHFFFAOYSA-N	130.538	0.107	0	40	ACAB	in-vitro
CN(C)C[C@H](O)COCc1ccco1	3126368	SMBXJZFFUCGIIS-VIFPVBQESA-N	199.250	0.719	0	40	ACAB	in-vitro
O=C(N[C@H]1CCC[C@H]1O)C(F)(F)F	5600275	BEQSKKYOZUIGIP-CRCLSJGQSA-N	197.156	0.578	0	40	ACAB	
CCN(C)N=O	5649577	RTDCJKARQCRONF-UHFFFAOYSA-N	88.110	0.620	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](C)C(=O)COC	8700344	ODDDUGHVGAOYKN-LURJTMIESA-N	174.196	0.401	0	40	ACAB	
CN(C)CCNC(=O)C(C)(C)C	11639107	BICHVPXRKHJGCF-UHFFFAOYSA-N	172.272	0.710	0	40	ACAB	
C[C@@H]1C[C@H]1CNN	19278892	PEMSSOFWUSHKLU-UHNVWZDZSA-N	100.165	0.106	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](O)C(F)(F)F	20281101	PJGFUIQQJUBRHI-STHAYSLISA-N	143.108	0.257	0	40	ACAB	in-vitro
COc1ncccc1C(=O)N(C)C	32759896	BPZMTTBBRZWPQO-UHFFFAOYSA-N	180.207	0.792	0	40	ACAB	
O=C(O)c1cc(F)cnc1C(=O)O	34583208	PYSLFGOXLSPBSX-UHFFFAOYSA-N	185.110	0.617	0	40	ACAB	
COC(CNCC(C)C)OC	37389064	UJPXEIBEGRZNJU-UHFFFAOYSA-N	161.245	0.851	0	40	ACAB	in-vitro
CN[C@H](CO)c1cccc(O)c1	38121298	JLLOVMXOZNHCEB-SECBINFHSA-N	167.208	0.645	0	40	ACAB	
Cn1nncc1Br	39184770	ZTGUHAUTOFRQDE-UHFFFAOYSA-N	161.990	0.578	0	40	ACAB	in-vitro
NC(=O)CN1CC[C@@H]2CCCC[C@H]2C1	39987572	XZKFUKODIJEUCG-UWVGGRQHSA-N	196.294	0.984	0	40	ACAB	
CC(C)c1nc([C@@H](C)N)n[nH]1	41058549	DRBNIMQCGWBAAI-RXMQYKEDSA-N	154.217	0.948	0	40	ACAB	in-vitro
O=C(O)c1cccc(-n2cccn2)n1	51041471	ORABOAXARFWDQN-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
Cc1nnc2n1C[C@H](CN)CC2	68587435	VCZQHTMMBHUSEO-ZETCQYMHSA-N	166.228	0.108	0	40	ACAB	
O=C1CCO[C@@]2(CCOC2)C1	69853119	YCRVIXILGCSMMQ-QMMMGPOBSA-N	156.181	0.525	0	40	ACAB	
CN(C)[C@@H](C(=O)O)c1ccncc1	70453176	IARSHNWRCPTAHF-MRVPVSSYSA-N	180.207	0.769	0	40	ACAB	
O=c1cc([C@@H]2CCCO2)nc(CO)[nH]1	72207437	FSFMAEDUCBQUOM-ZETCQYMHSA-N	196.206	0.114	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@@H]1CCCCN1	72208213	LFUUZWSVQOMCLZ-BDAKNGLRSA-N	184.283	0.901	0	40	ACAB	
CN1CCCC12CCNCC2	79031366	MHDXQGAXZKINFD-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	
CC1=NN2C(=O)CC(=O)C[C@@H]2C1	81217829	UBPMCZAAGWFKCW-LURJTMIESA-N	166.180	0.326	0	40	ACAB	
Cc1cc([C@H](C)N)nn1C	82410424	UBBJFLHFRRFCTF-LURJTMIESA-N	139.202	0.748	0	40	ACAB	
C[C@@](N)(CO)COc1ccccc1	82901590	QDVNHPYUFZYZKI-SNVBAGLBSA-N	181.235	0.775	0	40	ACAB	
O=C(O)c1[nH]nc2c1CCSC2	84309601	FYVVZHQAHHZXFJ-UHFFFAOYSA-N	184.220	0.897	0	40	ACAB	
COC(=O)c1ccc(OC)nc1N	88187532	IWCRNCDRJMTEMA-UHFFFAOYSA-N	182.179	0.459	0	40	ACAB	in-vitro
O=C(O)C1=CCOC1	88189720	VGPHHRYBFDWNMV-UHFFFAOYSA-N	114.100	0.028	0	40	ACAB	
OCc1nccc(Cl)n1	91351593	CRABMBGSETWPJO-UHFFFAOYSA-N	144.561	0.622	0	40	ACAB	in-vitro
CC[C@H]([C@@H](O)C1CC1)S(C)(=O)=O	96519527	OFBCIXKKEMSHRX-SFYZADRCSA-N	192.280	0.581	0	40	ACAB	
O=C1NC(=O)[C@@H]2CCCC[C@@H]12	100002330	WLDMPODMCFGWAA-PHDIDXHHSA-N	153.181	0.449	0	40	ACAB	in-vitro
COC(=O)C(C)(C)[C@H](C)C(=O)O	144770523	XSLQBRAKHTYBDD-RXMQYKEDSA-N	174.196	0.906	0	40	ACAB	
Cc1cc([C@@H]2CNC(=O)C2)cnc1N	199782384	OTESYLUPJMBJNV-QMMMGPOBSA-N	191.234	0.576	0	40	ACAB	
NC(=O)c1cncc(N)c1Cl	217534311	RBSKRAUNKSDWHR-UHFFFAOYSA-N	171.587	0.416	0	40	ACAB	
CC(C)[C@@H]1OCCO[C@@H]1C(=O)O	217697077	AELMDNWWHYABKB-BQBZGAKWSA-N	174.196	0.511	0	40	ACAB	
CN(c1cnccn1)[C@@H]1COC[C@H]1F	585297113	VXEQKVYWBSMHCG-HTQZYQBOSA-N	197.213	0.650	0	40	ACAB	
Cc1cc(C(=O)NCCF)c(C)nn1	684789667	WQSOXEIVHVKTEE-UHFFFAOYSA-N	197.213	0.793	0	40	ACAB	
CN(C)c1cc2c(nn1)CCOC2	1163572653	SEEAOIKCDHJDFS-UHFFFAOYSA-N	179.223	0.615	0	40	ACAB	
COC[C@H](N)[C@H](O)c1ccccc1	409379	SNTCCWUWWYWRLN-VHSXEESVSA-N	181.235	0.694	0	40	ACAB	
CCCC[C@](F)(C(N)=O)C(=O)O	1561757	BXVRBTGTKAZXOQ-ZETCQYMHSA-N	177.175	0.455	0	40	ACAB	
C[C@H]1CC(=O)N(c2cccc(N)c2)N1	1628460	BNKIEHGYZYBDOL-ZETCQYMHSA-N	191.234	0.899	0	40	ACAB	
C[C@H](O)C[C@H](C)CO	1648170	PNJNLCNHYSWUPT-WDSKDSINSA-N	118.176	0.386	0	40	ACAB	
CC[C@@H](C)[C@@H](N)P(=O)(O)O	1707646	NOQKPEWLSMCOFU-UHNVWZDZSA-N	167.145	0.495	0	40	ACAB	
N[C@H]1CCCCC[C@H]1CO	4202840	VMTDISKAQUTKLX-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	in-vitro
CCOC(=O)c1c(N)nc2n1CCC2	4344080	AIRDKVZFOXEKFK-UHFFFAOYSA-N	195.222	0.588	0	40	ACAB	
CO[C@@H]1CCC(=O)CO1	5998161	FTXYSBCGJOVRMJ-LURJTMIESA-N	130.143	0.338	0	40	ACAB	
O=C(NC1CCCC1)C(=O)NC1CC1	8737286	PRZSVKDQWGEXSI-UHFFFAOYSA-N	196.250	0.324	0	40	ACAB	
CCCNc1nc(=O)c(C)n[nH]1	9169428	UOQFKBUPHBNHII-UHFFFAOYSA-N	168.200	0.295	0	40	ACAB	
Cc1ccccc1CNC(=O)CN	11956652	CUSOMLAVGYTQMV-UHFFFAOYSA-N	178.235	0.570	0	40	ACAB	
CC(C)=CC[C@@H](N)C(=O)O	13355164	XRARHOAIGIRUNR-ZCFIWIBFSA-N	143.186	0.755	0	40	ACAB	
CC[C@@H]1CCCNC1=O	13760770	OALIFKZSZCONPI-ZCFIWIBFSA-N	127.187	0.923	0	40	ACAB	
CC(C)C(=O)NC1CCNCC1	19256976	BNCQNRLNKWZODO-UHFFFAOYSA-N	170.256	0.511	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	20285568	QJGGRDROGASHNR-RNJXMRFFSA-N	169.224	0.690	0	40	ACAB	
NC[C@@H](O)C1CCCCC1	28221719	MSIAFRBGOYFCND-MRVPVSSYSA-N	143.230	0.886	0	40	ACAB	in-vitro
CCNC(=O)c1cc(C(C)=O)cn1C	32823601	IYRLDUNQKGKRHH-UHFFFAOYSA-N	194.234	0.977	0	40	ACAB	
COC(=O)[C@H](O)C(C)(C)C	33992116	YYAKMBGOMGURAY-YFKPBYRVSA-N	146.186	0.566	0	40	ACAB	
COC(=O)c1nnsc1C=O	34407653	TZTUBPILFMJMGV-UHFFFAOYSA-N	172.165	0.137	0	40	ACAB	
CN(CCN)Cc1ccco1	35700904	QYYGAIAXGKYGDW-UHFFFAOYSA-N	154.213	0.670	0	40	ACAB	
NC(=O)[C@H]1COc2ccccc2C1	36962831	DBBBCNGRBMIAEJ-MRVPVSSYSA-N	177.203	0.723	0	40	ACAB	
CC[C@@H]1SC[C@H](C(=O)O)NC1=O	39341000	BYGLTNUWDCTFPO-UHNVWZDZSA-N	189.236	0.081	0	40	ACAB	
COC(=O)c1cc(CN)c(C)o1	40539170	JMQFTBDKRHEIJC-UHFFFAOYSA-N	169.180	0.833	0	40	ACAB	
CNC1C[C@@H]2CC[C@H](C1)N2C	40543071	WOPJGCHLBFCBLZ-CBLAIPOGSA-N	154.257	0.831	0	40	ACAB	in-vitro
c1cnnc(N[C@@H]2CCNC2)c1	52831601	QKFGSWLKXQZSRJ-SSDOTTSWSA-N	164.212	0.250	0	40	ACAB	
Cn1nccc1[C@@H]1CCCNC1	57214408	KFLUIGJBFHESJJ-MRVPVSSYSA-N	165.240	0.887	0	40	ACAB	in-vitro
Cc1ncsc1[C@H](N)C(=O)O	59690663	HEZKOJWSXGFURN-BYPYZUCNSA-N	172.209	0.536	0	40	ACAB	in-vitro
CCN1C[C@H](C)N[C@H](C)C1	70533554	WETMGCUENOHMKS-OCAPTIKFSA-N	142.246	0.689	0	40	ACAB	in-vitro
COCCCF	72265688	DLWJCJGOUGICLT-UHFFFAOYSA-N	92.113	0.992	0	40	ACAB	
NCCCCF	78192969	CULGXMIWFKMPMB-UHFFFAOYSA-N	91.129	0.695	0	40	ACAB	in-vitro
CN1CC[C@]2(CCCCN2)C1	82406906	OQCQPSOJCPSORG-SECBINFHSA-N	154.257	0.834	0	40	ACAB	
N=C(N)[C@H]1CCCOC1	82580477	CFSANSICGLKPJG-YFKPBYRVSA-N	128.175	0.349	0	40	ACAB	
C[C@H]1CN(CC(C)(C)O)CCN1	83814852	OIQQKFXQWQDNNL-QMMMGPOBSA-N	172.272	0.051	0	40	ACAB	in-vitro
O=C1CC2(CCC2)CN1	85300029	HVBBARAIMIAVOW-UHFFFAOYSA-N	125.171	0.677	0	40	ACAB	
CN(C)c1ccc2nccn2n1	95098259	MSBKHGWSBUOVDG-UHFFFAOYSA-N	162.196	0.795	0	40	ACAB	
CN1C(=O)CN[C@H]1c1ccccc1	96034612	QUESAGUERRSXJX-SNVBAGLBSA-N	176.219	0.747	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1O[C@H]1c1cncnc1	96529775	HXOUWPSKNNOOKQ-JGVFFNPUSA-N	194.190	0.480	0	40	ACAB	
COC1(CO)CCOCC1	98095407	JWZUYOGFJJSUTH-UHFFFAOYSA-N	146.186	0.174	0	40	ACAB	in-vitro
CC[C@H]1C(=O)COC1=O	100277114	IEGPSTVVCRQXBD-BYPYZUCNSA-N	128.127	0.139	0	40	ACAB	
C[C@]1(O)C=C[C@@H]2CC[C@@H]1[C@@H]2O	102918381	MBCSIIFDOIVMMX-KDXUFGMBSA-N	154.209	0.694	0	40	ACAB	
N[C@H]1C2CCC(CC2)[C@@H]1C(=O)O	107122033	NVRDCPXNFPLOAM-GHNGIAPOSA-N	169.224	0.835	0	40	ACAB	
O=C1CCCN1[C@H]1CC[C@@H](O)CC1	113314013	JQQONDVCJKOBDE-KYZUINATSA-N	183.251	0.912	0	40	ACAB	
CC1(C)[C@H](O)C[C@@]1(C)O	143711150	JNLQFFLZEDIPNF-IYSWYEEDSA-N	130.187	0.528	0	40	ACAB	
CON(C)C(=O)[C@@H]1CO[C@@H](C)C1	162164831	ITPFCZLMPHHVBX-BQBZGAKWSA-N	173.212	0.431	0	40	ACAB	
CN1CC[C@@H](n2cc(C(=O)O)cn2)C1	205685493	VCPZXPCPJLNYFQ-MRVPVSSYSA-N	195.222	0.458	0	40	ACAB	
CC(C)n1nnc2nc(O)nc(O)c21	256053141	QEZBGFILHXXVID-UHFFFAOYSA-N	195.182	0.213	0	40	ACAB	
CN(C)[C@@H]1CCNCC1(F)F	584645735	DLWKJRPXEVJOQR-ZCFIWIBFSA-N	164.199	0.545	0	40	ACAB	
CN(c1cnccn1)[C@@H]1CCC[C@@H]1O	709627330	YEGHHVSSKVUYSE-BDAKNGLRSA-N	193.250	0.826	0	40	ACAB	
NNC(=S)NCc1ccc(F)cc1	103927	MJSVKHSJGSNMFQ-UHFFFAOYSA-N	199.254	0.664	0	40	ACAB	in-vitro
Oc1nnc(-c2ccncc2)o1	287719	ZSRKMMIFJWHGDV-UHFFFAOYSA-N	163.136	0.837	0	40	ACAB	
C[C@H]1C[C@@H](C)CS1(=O)=O	1081270	WKFQMDFSDQFAIC-RITPCOANSA-N	148.227	0.830	0	40	ACAB	
CSc1nc(N)nc(SC)n1	1662262	BZPFCRITPBZODE-UHFFFAOYSA-N	188.281	0.898	0	40	ACAB	
NC(=O)[C@@]12CC=C[C@H](CCC1)C2=O	1709085	PBXQOCQDNXTTQE-XCBNKYQSSA-N	179.219	0.787	0	40	ACAB	
CC(=O)c1cc(C(N)=O)c(N)cc1O	2567039	GUIBTOIMXFHIJB-UHFFFAOYSA-N	194.190	0.276	0	40	ACAB	
CC[C@@H](C)N1C(=O)CNC1=S	4940170	OEZFDTBNAXLZAV-RXMQYKEDSA-N	172.253	0.502	0	40	ACAB	
CCC(CC)C(=O)NCC(=O)OC	5977823	ANFAZSMDINCWBP-UHFFFAOYSA-N	187.239	0.712	0	40	ACAB	
Cc1ncc2c(n1)NC(=O)NC2	8580639	UZFBYCNIWJKOFW-UHFFFAOYSA-N	164.168	0.420	0	40	ACAB	
CC(C)COCCN	14628631	ZSLFISNFWCDEIC-UHFFFAOYSA-N	117.192	0.618	0	40	ACAB	in-vitro
C[C@@]1(c2cccnc2)NC(=O)NC1=O	19257572	RBLJGWWUPZXZIC-VIFPVBQESA-N	191.190	0.136	0	40	ACAB	in-vitro
CCN(CC)C[C@H]1CCNC1	20440452	HOIFYAYAOLSLBR-VIFPVBQESA-N	156.273	0.938	0	40	ACAB	in-vitro
Cc1ccnnc1C=O	20443765	AFGNOPFNAWWURV-UHFFFAOYSA-N	122.127	0.598	0	40	ACAB	
NN[C@@H]1CCN(Cc2ccccc2)C1	20596094	RRMYEVSAFFPAEV-LLVKDONJSA-N	191.278	0.724	0	40	ACAB	
COc1cc(OC)c(N)c(C(=O)O)c1	37475572	OACFQDBLYWKDMK-UHFFFAOYSA-N	197.190	0.984	0	40	ACAB	in-vitro
F[C@@H]1CNC[C@@H]1CNC1CC1	38301510	QZFXTAVCZYQMQZ-HTRCEHHLSA-N	158.220	0.296	0	40	ACAB	
CCC(N)(CC)CN	38644388	ZVZPXKGMHIJPET-UHFFFAOYSA-N	116.208	0.463	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C[C@@H]2CC(=O)[C@H]1C2	39194120	XHNOTHJTHRGVSI-DSYKOEDSSA-N	168.192	0.775	0	40	ACAB	in-vitro
CN(CCO)c1cc(Cl)ncn1	42783515	ONSLRCHIGIKQDG-UHFFFAOYSA-N	187.630	0.559	0	40	ACAB	
C[C@@H](O)CCCS(C)(=O)=O	43656788	GYSCCBYERWUWOK-ZCFIWIBFSA-N	166.242	0.192	0	40	ACAB	
Cn1ccnc1N1CCC[C@H](N)C1	50606871	FUDUQFLCSOOKNQ-QMMMGPOBSA-N	180.255	0.348	0	40	ACAB	
Cn1ccnc1N1CCC(O)CC1	50607090	MNPAMXJTRVEONS-UHFFFAOYSA-N	181.239	0.381	0	40	ACAB	
OC1(C2CC2)CC1	54346154	NCSLLWAWZBUTHC-UHFFFAOYSA-N	98.145	0.921	0	40	ACAB	
CC1CCN(C(=O)[C@H]2CCNC2)CC1	62111985	KWPZLOYCROSQGX-JTQLQIEISA-N	196.294	0.854	0	40	ACAB	in-vitro
CC1(C(=O)O)CCC(N)CC1	72207297	LCRWIRBJLQNMJT-UHFFFAOYSA-N	157.213	0.979	0	40	ACAB	
CNC[C@@H]1CCc2nnc(C)n2C1	72226596	SKQAMGAKYGBWIW-QMMMGPOBSA-N	180.255	0.368	0	40	ACAB	
NC(=O)c1cn(C2CCCC2)nc1N	72233284	HFEWCJHLJIOTBV-UHFFFAOYSA-N	194.238	0.679	0	40	ACAB	
N[C@H]1CC[C@@H](CCC(=O)O)C1	76592262	GGRUVOAXKSLODO-BQBZGAKWSA-N	157.213	0.979	0	40	ACAB	
CN1C(=O)CC[C@@H]2CNCC[C@H]21	82401940	CXOXGMBPBCDYNB-HTQZYQBOSA-N	168.240	0.217	0	40	ACAB	in-vitro
Nc1ncc2n1CCC2	82835749	MOFUHNVZOPMOHQ-UHFFFAOYSA-N	123.159	0.412	0	40	ACAB	in-vitro
NN1CC[C@H](C(F)(F)F)C1	90225771	MECUILUVZMNAPO-BYPYZUCNSA-N	154.135	0.744	0	40	ACAB	in-vitro
NC(=O)c1cn(-c2cccnc2)cn1	95094119	AZSJFKXCXGUIEW-UHFFFAOYSA-N	188.190	0.366	0	40	ACAB	
CCc1ncn([C@@H]2CCCNC2)n1	96511137	BLELCNABTZNROZ-MRVPVSSYSA-N	180.255	0.765	0	40	ACAB	
OCC1=NC(c2ccccc2)=NC1	103603275	OUJNYUNBIFFVBM-UHFFFAOYSA-N	174.203	0.880	0	40	ACAB	
Cc1nc(N)ncc1CCC(=O)O	212908998	CQOJVACUDPEJMI-UHFFFAOYSA-N	181.195	0.384	0	40	ACAB	
O=C([C@@H]1N[C@H]2CC[C@H]1C2)N1CCCC1	216163451	DTDQWUMRJKDZDP-LPEHRKFASA-N	194.278	0.749	0	40	ACAB	
C[C@H](N)c1cnn2c1OCCC2	216587205	MOERMDWFIGLRQU-LURJTMIESA-N	167.212	0.685	0	40	ACAB	
CS(=O)(=O)[C@H]1CC[C@@H](CN)C1	216588886	YDTZTKIVSHQLTI-RQJHMYQMSA-N	177.269	0.158	0	40	ACAB	
CC(=O)NC12CC(OC(C)=O)(C1)C2	219704450	IGSUQDHPOFVGAJ-UHFFFAOYSA-N	183.207	0.361	0	40	ACAB	
NC(=O)[C@H]1CCO[C@H]1C(F)F	225755258	YCDOLUCSKSODAN-IUYQGCFVSA-N	165.139	0.142	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](C(=O)O)C1(C)C	225781334	LBTPMFNHPCCPOW-NTSWFWBYSA-N	186.207	0.906	0	40	ACAB	
CCOc1c(CO)cnn1C	242554694	MTYGKUBMOMYFKQ-UHFFFAOYSA-N	156.185	0.311	0	40	ACAB	
O=C1[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@@H]3[C@@H]3[C@H]2[C@H]([C@H]14)[C@H]53	247778835	ZNUXRCNANKUIEX-SIBRSTECSA-N	158.200	0.799	0	40	ACAB	
O[C@H]1C[C@H]2CCC[C@H]1O2	575440823	JJMPFIFZQPWTML-DSYKOEDSSA-N	128.171	0.689	0	40	ACAB	
CCNC(=O)c1cn(C(C)C)nc1N	1548919460	XRKZFQQSTFESMC-UHFFFAOYSA-N	196.254	0.796	0	40	ACAB	
CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(N)=O	97115	GSTRJEXEASEEIB-QUBYGPBYSA-N	199.250	0.999	0	40	ACAB	
O=c1ncn(C2CCCCC2)c(=O)[nH]1	1708262	YUBNSCHSHWWVIE-UHFFFAOYSA-N	195.222	0.437	0	40	ACAB	
Nc1nc(Cl)c(Cl)c(N)[n+]1[O-]	1722931	LCFOJGXDPUIIQP-UHFFFAOYSA-N	195.009	0.186	0	40	ACAB	
C[C@H]1CC[C@]2(C)O[C@H]1O[C@H]2CN	4683040	XRDWVBBKCJMFQU-MAUMQABQSA-N	171.240	0.875	0	40	ACAB	
O=C(C1CC1)n1cccn1	6342999	QAQMDOVPEUVNAS-UHFFFAOYSA-N	136.154	0.933	0	40	ACAB	
N[C@H]1C[C@@H](C(=O)O)CC1(F)F	13805303	BHPZNWIEWYKMGT-DMTCNVIQSA-N	165.139	0.444	0	40	ACAB	
CC(C)(C)OC(=O)N1C(=O)C=CC1=O	14007300	BRHCESOODXPUKU-UHFFFAOYSA-N	197.190	0.847	0	40	ACAB	in-vitro
Cn1nccc1[C@H]1C[C@@H]1N	19116726	DXTZKKDLNJEDLN-WDSKDSINSA-N	137.186	0.235	0	40	ACAB	
COCCOc1cc(CN)ccn1	19265910	BRDQWKRPHMUHJI-UHFFFAOYSA-N	182.223	0.566	0	40	ACAB	
O=C(O)c1cc(C2CC2)nc(=O)[nH]1	32007383	AMZTWSZKVONVRT-UHFFFAOYSA-N	180.163	0.346	0	40	ACAB	
N[C@H]1CC[C@H](C(F)(F)F)NC1=O	32628958	VJRHPNDTTZGATG-IUYQGCFVSA-N	182.145	0.155	0	40	ACAB	
N[C@H]1CCCSC1	34207089	RRYVQPYROGYYSM-YFKPBYRVSA-N	117.217	0.841	0	40	ACAB	in-vitro
CC[C@H](C(=O)O)n1ccnc1	37374120	RYIFBESXYBFFFR-ZCFIWIBFSA-N	154.169	0.919	0	40	ACAB	
CC(=O)NCC[C@H]1CCCNC1	37717189	FCRLIUDMPRCZIU-SECBINFHSA-N	170.256	0.512	0	40	ACAB	in-vitro
Cc1nc(C)c(N)cc1N	38893080	OETRWXQVEHAAQG-UHFFFAOYSA-N	137.186	0.863	0	40	ACAB	
CN(C)c1nccc(N)n1	39053772	HFILKPNHATWAFS-UHFFFAOYSA-N	138.174	0.125	0	40	ACAB	in-vitro
C[C@@H](N)CC(C)(C)O	39244670	LYLPRVUTJGLNPP-RXMQYKEDSA-N	117.192	0.495	0	40	ACAB	
COCCN1CCC(=O)[C@H](C)[C@@H]1C	54954700	YMUKGDAOKKQTSW-BDAKNGLRSA-N	185.267	0.932	0	40	ACAB	
O=C(O)Cc1cnc2cnccn12	57356154	XOMAFHSPIRRVCW-UHFFFAOYSA-N	177.163	0.356	0	40	ACAB	
CC[C@@H](O[C@H]1CCCNC1)C(N)=O	61677801	QYVSSNGUVWMBNT-JGVFFNPUSA-N	186.255	0.019	0	40	ACAB	
O=C(c1cccs1)N1CC[C@H](O)C1	61704275	PEKIRRREXNBQOQ-ZETCQYMHSA-N	197.259	0.955	0	40	ACAB	
C[C@H](N)CN(C)c1ncccn1	82592568	MDSLPOVIVSDGAH-ZETCQYMHSA-N	166.228	0.260	0	40	ACAB	
Cn1nnc2c1[C@@H](C(=O)O)CCC2	82873298	IXZRPTUYDQAXBH-YFKPBYRVSA-N	181.195	0.320	0	40	ACAB	
NC(=S)CC1(CO)CC1	83855606	WHNJILWVYBLUAT-UHFFFAOYSA-N	145.227	0.435	0	40	ACAB	
O=C(O)c1cc2c(cn1)CNCC2	84249321	HQOUSZUJOJBPCM-UHFFFAOYSA-N	178.191	0.426	0	40	ACAB	
COC(=O)[C@H]1CCC[C@H]1CN	84305671	YIGIXTPUHJVGNC-BQBZGAKWSA-N	157.213	0.534	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2C[C@@H]1[C@H](O)C2	85386083	QSRVENCBHBYUQC-VGRMVHKJSA-N	170.208	0.566	0	40	ACAB	
COC(=O)/C=C1/CCOC1	89065595	MWGFZEHLGGOCCA-XQRVVYSFSA-N	142.154	0.506	0	40	ACAB	in-vitro
CN1CCC[C@@H](n2cc(CN)nn2)C1	95096498	OKSNSXDUJCSEMZ-SECBINFHSA-N	195.270	0.004	0	40	ACAB	
O=P(O)(O)C(F)(F)F	95696978	XJAAVVLEUZQVNJ-UHFFFAOYSA-N	149.992	0.684	0	40	ACAB	
CC[C@@]1(C)CNC[C@@H](C)N1	96125873	QWYAKSBEBDNWID-SFYZADRCSA-N	142.246	0.736	0	40	ACAB	
Nc1cc(-c2cnccn2)no1	96525880	WAPHWBJGBGGLNO-UHFFFAOYSA-N	162.152	0.714	0	40	ACAB	
C[C@H]1Oc2ncccc2[C@H]1O	97463368	XMAKKSZPTPYUKA-VDTYLAMSSA-N	151.165	0.896	0	40	ACAB	
C[C@@H](O)Cn1ccccc1=N	100231257	UHUXXWYNVPYAKZ-SSDOTTSWSA-N	152.197	0.348	0	40	ACAB	
Nc1csc(N2CCC(O)CC2)n1	103673337	OGUVEAATKMVMCB-UHFFFAOYSA-N	199.279	0.686	0	40	ACAB	
O=c1[nH]c2cccc(CO)c2[nH]1	212175992	YJLGSSYCEPFCBY-UHFFFAOYSA-N	164.164	0.349	0	40	ACAB	
CCS(=O)(=O)[C@H]1CC[C@@H](CN)C1	217949421	MKRSBUWJTZMWPU-SFYZADRCSA-N	191.296	0.549	0	40	ACAB	
COC(=O)c1nc(N)oc1C1CC1	238353536	HEQAUMRXPLOMJW-UHFFFAOYSA-N	182.179	0.921	0	40	ACAB	
CCn1c(C)cc(O)c(N)c1=O	252484178	FQNIRARIJOSNBN-UHFFFAOYSA-N	168.196	0.464	0	40	ACAB	
CC[C@]1(C)C[C@@]12NC(=O)NC2=O	256051590	JTULRJNSOWQMND-SFYZADRCSA-N	168.196	0.385	0	40	ACAB	
CN1C(=O)[C@H](N)[C@]1(C)c1ccco1	256053435	RLZCRYFMEMOHIW-CBAPKCEASA-N	180.207	0.294	0	40	ACAB	
Cc1cc(N)cc(C=O)n1	307248585	ARMWBOWRUSJDJG-UHFFFAOYSA-N	136.154	0.785	0	40	ACAB	
CC[C@@H](C)[C@H](N)C1(O)COC1	584883992	NHTNVXLLEJUAEZ-RQJHMYQMSA-N	159.229	0.121	0	40	ACAB	
COc1ccc[n+]([O-])c1	330857	CREDSSUYAKFWJO-UHFFFAOYSA-N	125.127	0.329	0	40	ACAB	
CCOC(=O)c1cnc(OC)nc1N	1692215	MBMGMEMKHNEBGI-UHFFFAOYSA-N	197.194	0.244	0	40	ACAB	
C/C=C/CN	2016335	QFUSOYKIDBRREL-NSCUHMNNSA-N	71.123	0.521	0	40	ACAB	in-vitro
COC(=O)C[C@H]1CNC(C)(C)CO1	2391754	DYUSOCVVNYMALB-ZETCQYMHSA-N	187.239	0.317	0	40	ACAB	
CCn1ccnc1C(=O)O	2650686	FTZHODMUSZODBY-UHFFFAOYSA-N	140.142	0.601	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCc2ccc(O)nc21	11804022	CKTWFQMQIVPATO-ZCFIWIBFSA-N	179.175	0.902	0	40	ACAB	
CC[C@H]1[C@@H](CC)N1S(C)(=O)=O	12410193	FYNFYDHNKCLFQO-DHBOJHSNSA-N	177.269	0.819	0	40	ACAB	
CC(=O)Nc1c(C)[nH]c(=S)[nH]c1=O	17003041	RDAALRLLADNTLR-UHFFFAOYSA-N	199.235	0.699	0	40	ACAB	
OCCc1cc([C@@H]2CCCN2)n[nH]1	19686284	QNZVDMAUVMAQIR-QMMMGPOBSA-N	181.239	0.369	0	40	ACAB	
N[C@@H]1N=CN=C2N=NC=C21	20230332	VAOHIJMLMILFFA-SCSAIBSYSA-N	135.130	0.061	0	40	ACAB	
O=C(O)CCNCC(F)(F)F	20303450	GKWWKFCPOUXFID-UHFFFAOYSA-N	171.118	0.613	0	40	ACAB	in-vitro
N[C@@H]1CO[C@@H]2CCCC[C@@H]12	25876235	FYMJEFWEIOLRER-XLPZGREQSA-N	141.214	0.903	0	40	ACAB	
N=C(N)NC[C@@H](O)c1ccccc1F	35822671	GADPXQTTZKNTIR-MRVPVSSYSA-N	197.213	0.342	0	40	ACAB	
CON(C)C(=O)c1ccccn1	36466394	JDRKBLOKFWKWKA-UHFFFAOYSA-N	166.180	0.715	0	40	ACAB	
O=C(O)CS[C@@H]1CCOC1=O	36965339	GANJLVLIAPOZOA-SCSAIBSYSA-N	176.193	0.120	0	40	ACAB	in-vitro
CC(=O)N[C@@H]1CCCC[C@@H]1N	38049478	JDKZDCWZINFNFM-JGVFFNPUSA-N	156.229	0.392	0	40	ACAB	
Nc1[nH]nc2c1C(=O)CCC2	40385485	MFBLNUFVRRLUSZ-UHFFFAOYSA-N	151.169	0.511	0	40	ACAB	
NC(=O)c1cc(N)ccc1NC1CC1	41046119	IADPFGMKBLHMEY-UHFFFAOYSA-N	191.234	0.942	0	40	ACAB	
CC[C@H](C)[C@H](O)CN	41050386	DPHVQNBKFLZZJA-NTSWFWBYSA-N	117.192	0.352	0	40	ACAB	in-vitro
Cn1cc(-c2ccnc(N)n2)cn1	52812012	SRWPRECNHMIJBI-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
NC(=O)c1ccc2c(N)ncnc2c1	57219080	ZFBUDRGWFJDYAP-UHFFFAOYSA-N	188.190	0.311	0	40	ACAB	in-vitro
CC(=O)N(C(C)C)[C@H]1CCNC1	58234478	QWKFLVPWCOHKDV-VIFPVBQESA-N	170.256	0.605	0	40	ACAB	
CO[C@H](CC(=O)O)C(=O)NC(C)C	72207140	CBNPEOYPZLJOIG-ZCFIWIBFSA-N	189.211	0.001	0	40	ACAB	
CC(=O)NCc1cccc(CO)c1	82425415	MHQFKXPFRLYEPE-UHFFFAOYSA-N	179.219	0.815	0	40	ACAB	
Cc1ncccc1OCC(=O)O	87153615	JIZGSBJBOOWPKV-UHFFFAOYSA-N	167.164	0.853	0	40	ACAB	
COC(=O)c1cc([C@@H]2CCNC2)n[nH]1	96516153	IASOVWPLYUVSPI-ZCFIWIBFSA-N	195.222	0.273	0	40	ACAB	
c1nc(CC2CCNCC2)no1	96862486	LFZYIGTVLBILEP-UHFFFAOYSA-N	167.212	0.612	0	40	ACAB	
CCC(=O)C1C(=O)CCC1=O	100672157	OHYCPNMLWIKIPO-UHFFFAOYSA-N	154.165	0.514	0	40	ACAB	
CC(=O)OC[C@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	104125603	MTLQWDGZSFDTLO-DOLQZWNJSA-N	184.235	0.957	0	40	ACAB	
Cc1nc(N)cc([C@H]2CCCN2)n1	257287671	PRAFUNURJIIJIU-SSDOTTSWSA-N	178.239	0.792	0	40	ACAB	
CO[C@H]1COCC[C@H]1CO	306440976	RTJYNCAWSBHBLD-BQBZGAKWSA-N	146.186	0.030	0	40	ACAB	
CCOC(=O)[C@H]1C[C@](F)(CF)CN1	396498040	STKGPHQZSOWVAK-SVRRBLITSA-N	193.193	0.589	0	40	ACAB	
Cn1nc(CN)c2ccccc2c1=O	193381	XXIJSLHCIXQDON-UHFFFAOYSA-N	189.218	0.392	0	40	ACAB	
CCOC1=N[C@H](C)[C@@H](C)N1	1585606	SBYJCSPMFRJAJN-PHDIDXHHSA-N	142.202	0.759	0	40	ACAB	
C/C=C/[C@@H](O)[C@](C)(O)C(C)=O	1674615	WWRAVKUBQUCXMU-IVZJMYDKSA-N	158.197	0.263	0	40	ACAB	
CCO[P@](=O)(O)C(N)=O	1842426	UCHDFLNGIZUADY-UHFFFAOYSA-N	153.074	0.287	0	40	ACAB	in-vitro
CNC[C@@]12C=C[C@@H](C[C@@H](O)C1)O2	3851605	ZBJWBKMYJBMAQK-HRDYMLBCSA-N	169.224	0.054	0	40	ACAB	
CN(C)C[C@@]12C=C[C@@H](CC(=O)C1)O2	3851619	QJSYDZJVWFTJEM-VHSXEESVSA-N	181.235	0.605	0	40	ACAB	
Sc1nncn1-c1ccccn1	4093009	QFTGAYBGAVNUCU-UHFFFAOYSA-N	178.220	0.951	0	40	ACAB	
C[C@H]1NC(=S)N(C2CC2)C1=O	4206524	ZHUOJFGTPZIDPO-SCSAIBSYSA-N	170.237	0.254	0	40	ACAB	in-vitro
CNC(=O)Cn1cnc2ccccc21	7454071	FLYQCADZXXOQSG-UHFFFAOYSA-N	189.218	0.782	0	40	ACAB	
COc1ccc(NC(=O)CO)cc1	11638724	MUUVCWAOWGVZON-UHFFFAOYSA-N	181.191	0.626	0	40	ACAB	
CC(C)COc1ccc(=O)n(C)n1	26463051	GKXCZXUNDHZQTB-UHFFFAOYSA-N	182.223	0.815	0	40	ACAB	
COCCNC(=O)CCCC(=O)O	33420853	HJAAKSZCOFACDC-UHFFFAOYSA-N	189.211	0.004	0	40	ACAB	
O[C@@H]1CCCN(c2cnccn2)C1	40412300	UIZANPSGIGOEEI-MRVPVSSYSA-N	179.223	0.438	0	40	ACAB	
CCCC[C@H](N)CCO	44232464	UUJMTRBDHSMCOA-ZETCQYMHSA-N	131.219	0.886	0	40	ACAB	
NC(=O)c1ccc2cccc(N)c2n1	45954303	ZJCFXKIDPHPZNA-UHFFFAOYSA-N	187.202	0.916	0	40	ACAB	
N[C@H]1CCN(C(=O)C2CCC2)C1	50228396	CEDPCEYWZRPPMW-QMMMGPOBSA-N	168.240	0.346	0	40	ACAB	
CCn1cnnc1[C@H]1C[C@@H]1C(=O)O	54497842	ZQGJPMSHRGFQNO-WDSKDSINSA-N	181.195	0.486	0	40	ACAB	
Cn1ccnc1C[C@@H]1CCCNC1	69029983	BXKXDENMWGGULO-VIFPVBQESA-N	179.267	0.962	0	40	ACAB	in-vitro
O=C(O)C1CN(CC(F)F)C1	70569744	WMCNAQYAEXERCL-UHFFFAOYSA-N	165.139	0.268	0	40	ACAB	in-vitro
Cn1nccc1[C@@H](N)C(C)(C)O	74331334	MBJPTKHRMUKMEX-SSDOTTSWSA-N	169.228	0.191	0	40	ACAB	
NCc1ccc([C@@H]2CNC(=O)C2)cc1	82883189	XTWCAPGGKKRMHU-JTQLQIEISA-N	190.246	0.749	0	40	ACAB	
CCc1[nH]ncc1CO	85655562	MROPTDZYIJISTR-UHFFFAOYSA-N	126.159	0.464	0	40	ACAB	
CON(C)C(=O)c1cccnc1F	88189900	IJFAVSQQUDKQDH-UHFFFAOYSA-N	184.170	0.854	0	40	ACAB	
CN(C)C[C@]12C=C[C@@H](C[C@@H](O)C1)O2	100351486	UGZRZIIWQGWGKL-UTLUCORTSA-N	183.251	0.397	0	40	ACAB	
CN(C)C1C[C@@H]2CC[C@@H](C1)N2	100387683	AGVVQOUIPIRGNQ-YUMQZZPRSA-N	154.257	0.831	0	40	ACAB	
CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	103107655	RLJWNHYAZXPZFE-JBDRJPRFSA-N	191.230	0.813	0	40	ACAB	
C[C@@H]1CNC[C@H](F)C1	107259340	VMUOKGGRSYSNOW-NTSWFWBYSA-N	117.167	0.954	0	40	ACAB	
O=C1CCCN(CC(F)F)C1	134188039	PNKGCMPQEOVMGB-UHFFFAOYSA-N	163.167	0.916	0	40	ACAB	
O=Cc1cccnc1-n1cncn1	169240965	DUOPIRBQXYZXLE-UHFFFAOYSA-N	174.163	0.475	0	40	ACAB	
CO[B-](OC)(OC)OC	195818573	BBEAKNRBMAFTLQ-UHFFFAOYSA-N	134.948	0.008	0	40	ACAB	
C[C@@H]1[C@H]2CNC[C@@H](C2)CN1C	216534222	ZOZTXSUKLSCEGM-IWSPIJDZSA-N	154.257	0.546	0	40	ACAB	
CC1(C)CCC[C@@H](C(=O)O)N1	217579162	OEVXQGQLAZASGF-LURJTMIESA-N	157.213	0.992	0	40	ACAB	
CC[C@@]1(C(=O)O)CC[C@H](N)C1	217903699	BCFBBBKNSCXNBT-POYBYMJQSA-N	157.213	0.979	0	40	ACAB	
Cc1nnc2c(N(C)C)nccn12	222528524	ZLFWYAMOXFEWCC-UHFFFAOYSA-N	177.211	0.499	0	40	ACAB	
CC(C)Cn1nccc1CNCCO	256051299	IOZWRNVQRGDAJI-UHFFFAOYSA-N	197.282	0.621	0	40	ACAB	
CCN(CC)[C@@H]1CNCC[C@@]1(C)O	300836885	DMKKJQRJDJYTFA-NXEZZACHSA-N	186.299	0.441	0	40	ACAB	
F[C@H]1COC[C@H]1Nc1cnccn1	585298633	YGXWSAMUNRNFHL-NKWVEPMBSA-N	183.186	0.625	0	40	ACAB	
O=c1cccnn1Cc1cccnc1	585384025	IPSMPZKBQHNWBY-UHFFFAOYSA-N	187.202	0.687	0	40	ACAB	
O[C@@H]1COC[C@H]1Oc1cccc(F)c1	687956528	VBPUFAZMOXGZKW-NXEZZACHSA-N	198.193	0.964	0	40	ACAB	
COC(=O)/C=C(C)\C=C\C(=O)OC	1581678	WDFXHNOUHYPKCA-DEQVHDEQSA-N	184.191	0.835	0	40	ACAB	
CC[C@@]1(C)C(=O)NC(=O)N1C(C)=O	2045019	TUPNGYUJARITCA-QMMMGPOBSA-N	184.195	0.253	0	40	ACAB	
Cc1cnn(CSCC(=O)O)c1	2554710	PYQUTSLSMRMETL-UHFFFAOYSA-N	186.236	0.967	0	40	ACAB	
NCc1ccccc1C[C@H](N)C(=O)O	4241964	RDAKEAJYLGZEEA-VIFPVBQESA-N	194.234	0.100	0	40	ACAB	
CC(=O)C[C@@]1(C)OC[C@@H](CO)O1	5378028	YJWHBQVFNVTVMM-SFYZADRCSA-N	174.196	0.089	0	40	ACAB	
NCCCCn1cncn1	6477048	CTGUMQCGJDHHNJ-UHFFFAOYSA-N	140.190	0.017	0	40	ACAB	
Cn1cnnc1[C@@H]1CCCNC1	12480218	FJEIRKHYFRMBAB-SSDOTTSWSA-N	166.228	0.282	0	40	ACAB	in-vitro
OCCc1cncs1	14766019	MWSQHVUUIHWHBM-UHFFFAOYSA-N	129.184	0.678	0	40	ACAB	in-vitro
NC(=O)c1ncccc1Cl	14982475	HQHTWOUEFQKMAQ-UHFFFAOYSA-N	156.572	0.834	0	40	ACAB	in-vitro
O=c1[nH]ccc2nccnc12	24601181	WUWZFLYEDXODEJ-UHFFFAOYSA-N	147.137	0.318	0	40	ACAB	in-vitro
SC1=NN[C@@H](c2ccccc2)NN1	26507596	WDJUUSNTJLWIDW-UHFFFAOYSA-N	194.263	0.583	0	40	ACAB	
Cc1cn[nH]c1C=O	34762800	MHLFPJZIBXEVSD-UHFFFAOYSA-N	110.116	0.531	0	40	ACAB	in-vitro
CN(C)CCn1ccc(N)n1	37418668	QKZGPGWTHXRTLI-UHFFFAOYSA-N	154.217	0.027	0	40	ACAB	in-vitro
CC(=O)[C@@H]1CCOC1	39067276	HJYVFFLYCSUEOE-ZCFIWIBFSA-N	114.144	0.612	0	40	ACAB	in-vitro
CC1(C)SCCN[C@H]1C(=O)O	39402171	PPNGSCRYZMXTEK-YFKPBYRVSA-N	175.253	0.555	0	40	ACAB	
COC(F)(F)C(F)(F)C(=O)O	39602873	NYWPYQAJFMOKMW-UHFFFAOYSA-N	176.065	0.946	0	40	ACAB	
CCC(=O)N1CCC[C@@H](N)C1	41028458	KEGNZWDFAVMDJK-SSDOTTSWSA-N	156.229	0.346	0	40	ACAB	
CO[C@H]([C@H](C)N)C(F)(F)F	43383272	SYUZOKZALHQWOV-IUYQGCFVSA-N	157.135	0.911	0	40	ACAB	
Cc1ccc(-n2nccc2N)nn1	49961008	WNWOBXDGYYGREA-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	in-vitro
CNC(=O)CC[C@H]1CCCCN1	50931262	WIFUHGQDGIJRFP-MRVPVSSYSA-N	170.256	0.655	0	40	ACAB	in-vitro
NC(=O)[C@@H]1CCc2ccccc2O1	59672138	AFYJYAWBTFNDAN-VIFPVBQESA-N	177.203	0.866	0	40	ACAB	
O=C1CCc2ccncc2N1	71624276	PWCQRUXZWPUNBG-UHFFFAOYSA-N	148.165	0.966	0	40	ACAB	
CC(=O)N(C(C)C)[C@H]1CCCNC1	79438141	IJXUOLCEVVGWQT-JTQLQIEISA-N	184.283	0.995	0	40	ACAB	
Cc1ncc(CC(=O)O)o1	82410122	JFQNTUTWWNJLBN-UHFFFAOYSA-N	141.126	0.610	0	40	ACAB	
CN1CC[C@H]2CCN[C@@H]2C1	82410149	FLMMACLWTFUFRQ-HTQZYQBOSA-N	140.230	0.300	0	40	ACAB	in-vitro
O=C1C[C@H](c2ccc(O)cc2)C(=O)N1	95934943	HFKWGSAUBYZFSE-MRVPVSSYSA-N	191.186	0.522	0	40	ACAB	
O=C1CN2[C@@H]3C[C@@H](O)C[C@H]2C[C@H]1C3	100087333	NEDMCWSHHDYQAJ-WKALFLHCSA-N	181.235	0.173	0	40	ACAB	
CN1C(=O)CC(=S)N(C)C1=O	100292339	CLXFUMBYIGECJN-UHFFFAOYSA-N	172.209	0.228	0	40	ACAB	
CC[C@H](N)CF	104588962	AZHRYGRHCHZJDC-BYPYZUCNSA-N	91.129	0.693	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CC[C@H]2CCN[C@@H]2C1	107122043	SAMCFWIKVXNHLF-XLPZGREQSA-N	169.224	0.849	0	40	ACAB	in-vitro
Nc1nnc2c(Cl)cccn12	107320546	UKYMFAMDDIUGHQ-UHFFFAOYSA-N	168.587	0.965	0	40	ACAB	
CNC[C@H]1[C@H]2OCC[C@H]12	110748616	ADJGNVSEIUBFEB-QYNIQEEDSA-N	127.187	0.241	0	40	ACAB	
OC1[C@H]2C=C[C@H]1CC2	111331198	PSKWDFVNXXATCG-WDSKDSINSA-N	110.156	0.943	0	40	ACAB	
Cn1nc(C(=O)O)c2cccc(O)c21	199286253	IJFHHCNBYDCMBJ-UHFFFAOYSA-N	192.174	0.977	0	40	ACAB	in-vitro
COC1CC([C@H](C)N)C1	212611755	DKFOIRPDCCFCSK-VTSJMVTISA-N	129.203	0.759	0	40	ACAB	
COC(=O)[C@@H]1CCc2ncncc2C1	217779622	ZUHBTAQLIFORQE-SSDOTTSWSA-N	192.218	0.755	0	40	ACAB	
NC[C@H]1CC[C@H]1F	257828303	IFFWJPPRKXYGIB-RFZPGFLSSA-N	103.140	0.693	0	40	ACAB	
O=C(N[C@H]1CC[C@H]1O)C1CCC1	585297375	BOQXSBCOESNSKQ-JGVFFNPUSA-N	169.224	0.426	0	40	ACAB	
OC[C@H]1CCC[C@@H]1CO	1577874	NXKFMUFJMLNJOB-RNFRBKRXSA-N	130.187	0.387	0	40	ACAB	
O=C(O)C1=CCC[C@@H]2C(=O)OCC[C@H]12	1679048	KDURBVWVKPMAQB-SVRRBLITSA-N	196.202	0.971	0	40	ACAB	
C=C1C=[n+]2ccccc2=N1	1872049	JBCNBBJAMDGCOK-UHFFFAOYSA-N	131.158	0.131	0	40	ACAB	
C[C@@H](Cc1ccco1)C(=O)NC(N)=O	2041824	QYQXJCIYEBTWQU-LURJTMIESA-N	196.206	0.653	0	40	ACAB	
COC(=O)[C@@H](C)NC(=O)C(C)C	2683867	XZTNKGUGYNGYML-ZCFIWIBFSA-N	173.212	0.320	0	40	ACAB	
O[C@H]1CC[C@@H]2NCCC[C@H]2C1	4984020	QMQARUHERXCTNJ-CIUDSAMLSA-N	155.241	0.899	0	40	ACAB	
Cc1cc(O)c(C=O)c(=O)[nH]1	5116198	ZREYDDIQAZXMOD-UHFFFAOYSA-N	153.137	0.201	0	40	ACAB	
CCO[C@@H](C)C(=O)C=O	5860503	VUNAKDMJSGEODG-YFKPBYRVSA-N	130.143	0.179	0	40	ACAB	
Oc1nc(S)nc2nccnc12	12437152	VSPCYUNOZPCHLL-UHFFFAOYSA-N	180.192	0.414	0	40	ACAB	in-vitro
CN1CC[C@@H](O)[C@@H]2CCC[C@@H]21	14943773	SYOFKZCZCYMACF-HRDYMLBCSA-N	155.241	0.852	0	40	ACAB	
NCc1ccc(OCCO)cc1	19870495	GEHZGEZFRQBILO-UHFFFAOYSA-N	167.208	0.516	0	40	ACAB	in-vitro
Cn1ncc(C(=O)O)c1C1CC1	20561537	ZVXUKCIXTVRSFO-UHFFFAOYSA-N	166.180	0.996	0	40	ACAB	in-vitro
O=c1[nH]nc(CO)c2ccccc12	25503617	SPVIEWHOXUYOPN-UHFFFAOYSA-N	176.175	0.415	0	40	ACAB	
CC(C)n1ccc(CO)n1	26545149	ZSTOEPVCZPKMDO-UHFFFAOYSA-N	140.186	0.956	0	40	ACAB	in-vitro
C[C@@H](CON)NC(=O)OC(C)(C)C	32008227	SWALAYUOXONVQW-LURJTMIESA-N	190.243	0.790	0	40	ACAB	in-vitro
COc1cccc([C@H](N)C(N)=O)c1	37460214	XSIPPQUCNSCVAR-QMMMGPOBSA-N	180.207	0.180	0	40	ACAB	
O=C(O)c1cnn2c1NCC2	39066328	IBVUUXDFPPZZIP-UHFFFAOYSA-N	153.141	0.007	0	40	ACAB	
Nc1cnn(-c2nccs2)c1	40516456	KQUNLWGKECAGHA-UHFFFAOYSA-N	166.209	0.911	0	40	ACAB	in-vitro
COc1ccc(C(=O)N(C)C)cn1	48333299	MXMMKBFHRBGOLU-UHFFFAOYSA-N	180.207	0.792	0	40	ACAB	
CNc1cccnn1	52815835	TWLUCQHODWVRCF-UHFFFAOYSA-N	109.132	0.518	0	40	ACAB	in-vitro
CCC[C@H](CN)CCO	71790748	XIVNJRJCLPXNQF-ZETCQYMHSA-N	131.219	0.744	0	40	ACAB	in-vitro
C[C@@H](CO)CC(C)(C)N	71790805	AAZVXDOYKPIBRI-ZCFIWIBFSA-N	131.219	0.742	0	40	ACAB	in-vitro
Cc1cc[nH]c(=O)c1CN	72226558	IIIRDTYAEMMSMY-UHFFFAOYSA-N	138.170	0.142	0	40	ACAB	
O=C(O)c1ccc2ccc(=O)[nH]c2n1	76499687	WIEBWJLPLVAEJI-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
CN(C1CC1)[C@@H]1CCN(CCN)C1	79419032	FQHUDAMSPCCRRJ-SNVBAGLBSA-N	183.299	0.114	0	40	ACAB	
NCCCc1cc(O)no1	82409799	UGQDVYJBCHXBPF-UHFFFAOYSA-N	142.158	0.272	0	40	ACAB	
Cc1nncn1C1CCNCC1	82587641	QCCZXUHJRZHKIL-UHFFFAOYSA-N	166.228	0.511	0	40	ACAB	in-vitro
C=CC(=O)NC[C@@H]1CCCC[C@H]1O	84869829	PGBPRXWFZLSJGD-DTWKUNHWSA-N	183.251	0.840	0	40	ACAB	
OC[C@H]1C[C@H](C(F)(F)F)CN1	88613764	TYOZTYVVWHZEFK-CRCLSJGQSA-N	169.146	0.519	0	40	ACAB	
C=CC(=O)N1CC[C@]2(CCOC2)C1	96051060	JDFKDSOFTPPICL-JTQLQIEISA-N	181.235	0.811	0	40	ACAB	
CNC[C@H]1C[C@@H]1CN1CCCC1	96509374	KKIZZMOIPRCNTN-NXEZZACHSA-N	168.284	0.938	0	40	ACAB	
O[C@@H]1CCC[C@H]2O[C@H]12	100491269	NTUQPJNKERXQPA-HSUXUTPPSA-N	114.144	0.299	0	40	ACAB	
OC[C@H]1[C@@H]2C=C[C@H]3[C@H]1[C@@H]3C=C[C@H]2O	104278871	NEXMZJXVUAYNDM-XVWDQHCBSA-N	178.231	0.574	0	40	ACAB	
N[C@]1(CO)C[C@H]2CC[C@H]1C2	104598755	CRWXOHXIMYSVCH-FXQIFTODSA-N	141.214	0.496	0	40	ACAB	
C[C@]1(C(=O)O)CC[C@@H](N)C1	107454962	SPEYRPPFKLWNOK-VDTYLAMSSA-N	143.186	0.589	0	40	ACAB	
N[C@@H]1CC[C@@H]1F	257815389	BCPCGXVZMKTSKQ-IUYQGCFVSA-N	89.113	0.446	0	40	ACAB	
CNC(=O)c1cnn(C(C)C)c1N	257954384	SQCQUMXNTRBURO-UHFFFAOYSA-N	182.227	0.406	0	40	ACAB	
Cc1cncc(N(C)[C@H]2CC[C@@H]2O)n1	585297798	KLRSLDBIEWOBAB-IUCAKERBSA-N	193.250	0.745	0	40	ACAB	
COC(F)(F)[C@@H]1CCCN1	618255085	VKCAHYPPZLXCEQ-YFKPBYRVSA-N	151.156	0.978	0	40	ACAB	
Cc1nc(-c2ncon2)no1	1052720	ATAUEJQWRCGVEG-UHFFFAOYSA-N	152.113	0.428	0	40	ACAB	
CCN(C)C(=O)NC(C)=O	1577293	LFSFEXURGCJCMH-UHFFFAOYSA-N	144.174	0.194	0	40	ACAB	
CSCC[C@H](NC(C)=O)C(C)=O	2028421	PVLSTCFPIWBMAQ-QMMMGPOBSA-N	189.280	0.833	0	40	ACAB	
C[C@@H](O)CCCC(=O)O	4218505	YDCRNMJQROAWFT-RXMQYKEDSA-N	132.159	0.622	0	40	ACAB	endogenous,in-man
CC1(C)[C@@H]2C[C@H]1[C@](O)(C(=O)O)C2	5031385	OUVVPCPDGQPRJP-KCRUCZTKSA-N	170.208	0.868	0	40	ACAB	
NC(=O)C(=Cc1cccs1)C(N)=O	5945339	OHPOYXZAYSVLCS-UHFFFAOYSA-N	196.231	0.102	0	40	ACAB	
CC(C)(C)[C@@H](NC=O)C(=O)O	6159332	WVCGTXBZDLZEDU-YFKPBYRVSA-N	159.185	0.232	0	40	ACAB	
Cc1nnc(O)c2nc[nH]c12	8914466	VWFLSBXIOIZAFT-UHFFFAOYSA-N	150.141	0.367	0	40	ACAB	
NNCCOc1ccccc1	19168146	JVQBFZMPFQQOMQ-UHFFFAOYSA-N	152.197	0.529	0	40	ACAB	in-vitro
c1cnc2c(C3CNC3)n[nH]c2n1	19686516	NCOUFULIYWFYOV-UHFFFAOYSA-N	175.195	0.040	0	40	ACAB	
CCN1CCN(C[C@@H](C)CN)CC1	19929706	AGQISYKFYHHIMZ-JTQLQIEISA-N	185.315	0.219	0	40	ACAB	in-vitro
CNCc1ccc(N2CCOCC2)o1	20357698	FXDPDCAYVFRPFC-UHFFFAOYSA-N	196.250	0.836	0	40	ACAB	
C[C@H](N)CCN1C[C@H](C)O[C@@H](C)C1	22169961	KXDWRBIAWWLYMN-GUBZILKMSA-N	186.299	0.833	0	40	ACAB	
NC(=O)/C=C1/OC(=O)c2ccccc21	33319455	QXUZRWMXFKNCBG-VMPITWQZSA-N	189.170	0.683	0	40	ACAB	
CC[C@@H](N)C(=O)NC(C)C	36871011	NBUVGYHBTQAFMN-ZCFIWIBFSA-N	144.218	0.248	0	40	ACAB	
NC(=O)c1cncn1-c1ccccc1	37388114	SHGCIEOTAUJRPI-UHFFFAOYSA-N	187.202	0.971	0	40	ACAB	in-vitro
CC(=O)N(C)C[C@H]1CCCN1	39080865	PGEOUDHMKHWGEX-MRVPVSSYSA-N	156.229	0.217	0	40	ACAB	
CCONC(=O)c1ccc(OC)nc1	40049099	CKQWEOLLKSASNG-UHFFFAOYSA-N	196.206	0.772	0	40	ACAB	
N[C@H]1C[C@@H]1C1CC1	51690977	SZVQRCAIAVDYOF-RITPCOANSA-N	97.161	0.744	0	40	ACAB	
C[C@@H]1[C@@H](C(=O)O)C1(F)F	68577131	AVEOEYKDGIQSBO-GBXIJSLDSA-N	136.097	0.972	0	40	ACAB	
c1ccc(C[C@@H]2COCCN2)nc1	76167118	QOWPKQKEWYEFMO-SNVBAGLBSA-N	178.235	0.613	0	40	ACAB	
CC1(C)CC[C@@H](C(=O)O)CN1	84237909	XTDAQDQGUBSDHU-ZCFIWIBFSA-N	157.213	0.849	0	40	ACAB	
Cn1nc(C(=O)O)c2c1CCSC2	84309585	XDXPLRMHDBGVIZ-UHFFFAOYSA-N	198.247	0.908	0	40	ACAB	
NC[C@@H](CO)c1cccc(F)c1	84331572	MATHYTBQRCEHIS-QMMMGPOBSA-N	169.199	0.860	0	40	ACAB	
CCOC(=O)c1cnc(=O)n(CC)c1	96511515	IAPCSXQWRPRTAI-UHFFFAOYSA-N	196.206	0.440	0	40	ACAB	
NC1[C@@H]2CC3C[C@@H]1CN(C3)C2	100638398	KBANJTYDXMCGKU-OMRMXDSLSA-N	152.241	0.285	0	40	ACAB	
Nc1nc(N)c(N)c(C(F)F)n1	217639474	ZFFYGPXWEFBDET-UHFFFAOYSA-N	175.142	0.161	0	40	ACAB	
CN1CCOC2(C[C@@H]3CC[C@H](C2)N3)C1	238310445	VNCLVFBXXYXYSS-ZACCUICWSA-N	196.294	0.602	0	40	ACAB	
COCCNc1ncccc1C(=O)O	4216371	VTHFDVOFWPIYPB-UHFFFAOYSA-N	196.206	0.838	0	40	ACAB	
CNc1nc(C)cc(NCCCN)n1	8731114	WXMSSIBKIRVEEO-UHFFFAOYSA-N	195.270	0.587	0	40	ACAB	
C[C@@H](F)CN	13546580	FCZZMLAMPPXMOZ-GSVOUGTGSA-N	77.102	0.303	0	40	ACAB	
NC[C@H](O)c1c(F)cccc1F	13858482	RRHQXTUNHJLDMM-ZETCQYMHSA-N	173.162	0.957	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](O)c1nccn1C	15443516	PFRHQLSSLNLGFG-LURJTMIESA-N	184.195	0.017	0	40	ACAB	in-vitro
CCNC(=S)NC1=NCCS1	16681741	UTGGUSBWNDMMKA-UHFFFAOYSA-N	189.309	0.573	0	40	ACAB	
O[C@H]1C[C@@H]2CCC[C@H]2C[C@H]1O	18089411	DRSQPFOPSKFTLI-XSPKLOCKSA-N	156.225	0.918	0	40	ACAB	
CN(C)CN1CCCC1=O	19203836	YSYKIOUQYSXIPZ-UHFFFAOYSA-N	142.202	0.128	0	40	ACAB	
CC1N2CC3(C)CN1CC(C)(C2)C3=O	19330055	XLBNMKPALMXLIY-UHFFFAOYSA-N	194.278	0.559	0	40	ACAB	biogenic
NC1CCN(C(=O)C2CCC2)CC1	22149213	AQACJKPILBMRGP-UHFFFAOYSA-N	182.267	0.736	0	40	ACAB	in-vitro
CCc1nnsc1C(=O)OC	26442930	VPTZZMGHYSLMME-UHFFFAOYSA-N	172.209	0.887	0	40	ACAB	
O=Cc1ccc2no[n+]([O-])c2c1	32203527	AGMQJVNKQGJZFQ-UHFFFAOYSA-N	164.120	0.274	0	40	ACAB	
COc1cccc([C@@H](N)CN)c1OC	35677127	SWCXHZPQTYARSH-QMMMGPOBSA-N	196.250	0.662	0	40	ACAB	
CC(=O)NCC1(O)CCCC1	36110374	IIFWACAPYZGELU-UHFFFAOYSA-N	157.213	0.428	0	40	ACAB	
CC[C@H]1CCCCN1C(=O)CNC	37022411	SBCVYJRPZBKSQP-VIFPVBQESA-N	184.283	0.997	0	40	ACAB	
CN(CCO)Cc1cccnc1	37117142	AONUOBNHKYQJIO-UHFFFAOYSA-N	166.224	0.506	0	40	ACAB	
O[C@@H]1COC[C@@H]1Nc1ccccc1	37872915	CRQDZCFZZQNQJD-VHSXEESVSA-N	179.219	0.858	0	40	ACAB	
Cc1cc(C)c(C(N)=S)c(=O)[nH]1	40515010	VYTKMTKUMBCLQI-UHFFFAOYSA-N	182.248	0.626	0	40	ACAB	
COC(=O)c1ccc(C(N)=O)s1	40545403	KMEHFIVSMZTDDA-UHFFFAOYSA-N	185.204	0.634	0	40	ACAB	
CCN[C@H](C)C(=O)OC	42223212	PDWIKEWZWZGBKT-RXMQYKEDSA-N	131.175	0.157	0	40	ACAB	
CC(=O)c1cccnc1C(=O)O	43827729	ZHIOUPNVQJCRBN-UHFFFAOYSA-N	165.148	0.982	0	40	ACAB	
Cc1noc(-c2ccc[nH]c2=O)n1	45893984	SCQLSTZYLBJEAE-UHFFFAOYSA-N	177.163	0.733	0	40	ACAB	
CCCC[C@@H](C)S(N)(=O)=O	50350694	VBYBSBGCKDDXBU-ZCFIWIBFSA-N	165.258	0.854	0	40	ACAB	in-vitro
CN(C)C(=O)[C@H]1CCCC[C@@H]1N	55086518	WIMKZTVEYYBVAS-YUMQZZPRSA-N	170.256	0.592	0	40	ACAB	
O[C@@H]([C@H]1CCCN1)C(F)(F)F	58037948	FRCMYJLVRLEIBR-UHNVWZDZSA-N	169.146	0.662	0	40	ACAB	in-vitro
CCC(=O)NC1CCN(C)CC1	60313767	QAWMTMJZJZJODC-UHFFFAOYSA-N	170.256	0.607	0	40	ACAB	
O=c1cc(C2CCCC2)nc(CO)[nH]1	72207435	TZXKJGXRPNPXQI-UHFFFAOYSA-N	194.234	0.920	0	40	ACAB	
CNCCN1CCO[C@@H](C(C)C)C1	72220372	OBDFHTRYOOKRBU-SNVBAGLBSA-N	186.299	0.563	0	40	ACAB	
O=C(O)Cc1ccn(C(F)F)n1	72336352	JXKUYTZHQZEUKY-UHFFFAOYSA-N	176.122	0.905	0	40	ACAB	
CC(C)(C)OC(=O)C(=O)O	75537720	XFORQVOFSGYRFZ-UHFFFAOYSA-N	146.142	0.413	0	40	ACAB	
N=C(N)[C@@H]1CCCOC1	82580478	CFSANSICGLKPJG-RXMQYKEDSA-N	128.175	0.349	0	40	ACAB	
O=C(O)CC1=CCOCC1	84230056	HATZVAJENPPLIW-UHFFFAOYSA-N	142.154	0.808	0	40	ACAB	in-vitro
CC(=O)n1cc2c(S)ncnc2n1	85347855	OZLGODNSPKIXSQ-UHFFFAOYSA-N	194.219	0.775	0	40	ACAB	
O[C@@H](c1ncc[nH]1)C1CC1	87339644	AHCJARNRYZKAOV-ZCFIWIBFSA-N	138.170	0.853	0	40	ACAB	
CC(C)c1nc(-c2nonc2N)no1	89263560	GIUXMUOWTHEKDC-UHFFFAOYSA-N	195.182	0.825	0	40	ACAB	
CNC[C@@H](C)N(C)C	95079705	SOIRNMUAUJFUMN-ZCFIWIBFSA-N	116.208	0.156	0	40	ACAB	
CC(=O)Nc1cnn([C@@H]2CCOC2)c1	96123032	BNOJWDIUDBRGNO-SECBINFHSA-N	195.222	0.803	0	40	ACAB	
CO[C@@H]1CO[C@]2(CCNC2)C1	96219931	AXROCBPZTIBPCS-JGVFFNPUSA-N	157.213	0.154	0	40	ACAB	
O=CN[C@@H]1CCCCC1=O	98213562	NTNUVPYIXSPJFC-ZCFIWIBFSA-N	141.170	0.244	0	40	ACAB	
COCCn1ncc(C)c1N	98214182	FSBLHLUGMZVDKT-UHFFFAOYSA-N	155.201	0.420	0	40	ACAB	
C[C@@H](O)c1cc2c(N)ncnn2c1	104684230	MNACDESYBZYKFI-RXMQYKEDSA-N	178.195	0.365	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](CN)C1	108366784	BXDPYABJKQOJKC-NKWVEPMBSA-N	157.213	0.534	0	40	ACAB	
CC[C@@H]1C[C@H](O)CN1CC	201029718	VPAOBYKJVFOOLP-SFYZADRCSA-N	143.230	0.852	0	40	ACAB	
OC1C[C@@H]2CC[C@H](C1)N2	1698748	YYMCYJLIYNNOMK-MEKDEQNOSA-N	127.187	0.262	0	40	ACAB	endogenous,in-man
OCCc1ccccc1CCO	1698842	IHAYMIVQKCTBBS-UHFFFAOYSA-N	166.220	0.756	0	40	ACAB	
NOCc1ccc(CON)cc1	1713188	XEUNJWRLKTZPMH-UHFFFAOYSA-N	168.196	0.467	0	40	ACAB	
Cc1cccc(OC[C@@H](O)CN)c1	4384450	NUEKYLDQIOYNLD-VIFPVBQESA-N	181.235	0.693	0	40	ACAB	
NC(=O)N[C@H]1C[C@H]2CC[C@@H]1C2	4945811	XUFVQYYHZUXUKV-XVMARJQXSA-N	154.213	0.843	0	40	ACAB	
CNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C	8268578	ZDCNECAFCITFQJ-JGVFFNPUSA-N	198.266	0.427	0	40	ACAB	
COCCNCc1cnn(C)c1C	11920330	KOJHFFOSJJUTLD-UHFFFAOYSA-N	183.255	0.465	0	40	ACAB	
COC(=O)c1c(SC)n[nH]c1N	12398432	RRLHIQKEAKEFCC-UHFFFAOYSA-N	187.224	0.500	0	40	ACAB	
C[C@@H](F)c1cc(=O)[nH]cn1	19615724	JDOIUIUOQJNADX-SCSAIBSYSA-N	142.133	0.800	0	40	ACAB	
Nc1ccc(OCCO)nc1	19870507	UIBDRXZQWRSOKA-UHFFFAOYSA-N	154.169	0.035	0	40	ACAB	in-vitro
NC1CCN(C[C@H]2CCOC2)CC1	20521432	WEBTUQJFKGRYNY-SECBINFHSA-N	184.283	0.446	0	40	ACAB	in-vitro
CN(C)C(=N)n1nnc2ccccc21	22057987	WPFWLYPNDXHHEC-UHFFFAOYSA-N	189.222	0.776	0	40	ACAB	in-vitro
C[C@H]1C[C@H]1C(=O)N1CCN(C)CC1	33018973	DNSBQAGOXBVOPU-DTWKUNHWSA-N	182.267	0.416	0	40	ACAB	
CN(C)CCNC(=S)S	33649408	HZMRUOHWKQPMMG-UHFFFAOYSA-N	164.299	0.352	0	40	ACAB	
CN(C)c1ccc2c(c1)NC(=O)C2=O	36193194	CZQRZTYGPPIMQT-UHFFFAOYSA-N	190.202	0.887	0	40	ACAB	in-vitro
Cc1cc(O)ccc1-n1cnnn1	38478411	CZSHXYVGNGLITP-UHFFFAOYSA-N	176.179	0.676	0	40	ACAB	
O=C(O)Cc1cn2c(n1)CCCC2	49805626	OMBTXUWTEFRKQO-UHFFFAOYSA-N	180.207	0.847	0	40	ACAB	
CN[C@@H](COC1CCC1)C(=O)OC	50521561	VUJOCLKIQUEXRN-QMMMGPOBSA-N	187.239	0.317	0	40	ACAB	biogenic
Nc1nc(Cc2ccncc2)no1	53133036	FFGNOBBPCBLUFX-UHFFFAOYSA-N	176.179	0.638	0	40	ACAB	
C[C@H]1C[C@H](N2CCC(O)CC2)C(=O)O1	58357758	QFBNLRITOPCPCA-CBAPKCEASA-N	199.250	0.147	0	40	ACAB	
Nc1ccc(=O)n(CC2CC2)c1	70256567	NVJFJMTUSFSLAW-UHFFFAOYSA-N	164.208	0.841	0	40	ACAB	
CCOC(=O)c1nc(C2CC2)nn1C	71009441	KFYKNUZFJJRGHF-UHFFFAOYSA-N	195.222	0.869	0	40	ACAB	in-vitro
Cn1nc(C(F)(F)F)cc1CCN	72226110	MFFCIYIOVLQLDY-UHFFFAOYSA-N	193.172	0.940	0	40	ACAB	
COC(=O)C(C)(C)[C@H](C)N	75537577	HYUUPJAZVLZSGD-YFKPBYRVSA-N	145.202	0.533	0	40	ACAB	
OC[C@@]12CC[C@@H](CN1)C2	78065156	FNUPMUAERHXXKO-RQJHMYQMSA-N	127.187	0.121	0	40	ACAB	
F[C@@H]1CC[C@H]2CNC[C@H]12	82164052	PKNAKQWUHJAFLA-LYFYHCNISA-N	129.178	0.954	0	40	ACAB	in-vitro
CC[C@@H]1CCN1	84179010	NZZNMDNKJVUJAL-RXMQYKEDSA-N	85.150	0.758	0	40	ACAB	
C[C@H]1C[C@H](CO)CCO1	84348452	GHJBUFCOONHXFD-NKWVEPMBSA-N	130.187	0.794	0	40	ACAB	in-vitro
COCc1nc(Cl)cc(NN)n1	95348251	VLSVWYXTJIXIAP-UHFFFAOYSA-N	188.618	0.562	0	40	ACAB	in-vitro
C[C@](O)(C(N)=O)C1CCCCC1	96171628	FBAKYQNQKAOYCM-SECBINFHSA-N	171.240	0.803	0	40	ACAB	
COC(=O)C(=O)CC(=O)C1CCC1	96675758	AFZZIGMPODTSOA-UHFFFAOYSA-N	184.191	0.488	0	40	ACAB	
COC[C@H]1CNCc2ccnn2C1	105475567	BTKZRGIGMQPSQD-QMMMGPOBSA-N	181.239	0.249	0	40	ACAB	
NCC1(CF)CCOCC1	107255501	WWHWBVNNEZTPHU-UHFFFAOYSA-N	147.193	0.711	0	40	ACAB	
CN(C)C(=O)c1cncc(F)c1	133264238	NUFLAVCKVQEWAD-UHFFFAOYSA-N	168.171	0.923	0	40	ACAB	
CCN(CC)C1(C(=O)O)COC1	257927120	SHIWUSGEAPPUSN-UHFFFAOYSA-N	173.212	0.182	0	40	ACAB	
OC[C@@H]1CCc2c[nH]nc2C1	575423619	GZQDUAUOYNEGOA-ZCFIWIBFSA-N	152.197	0.507	0	40	ACAB	
CC(C)COC(=O)CO[N+](=O)[O-]	1596840	CKQILHWPHPTJBO-UHFFFAOYSA-N	177.156	0.394	0	40	ACAB	
O=C(O)[C@H]1CC=C[C@H](C(=O)O)C1	1669164	BZDAUORPMAWHLY-WDSKDSINSA-N	170.164	0.738	0	40	ACAB	
C[C@@H](O)C[C@@H]1CC(=O)CCC1=O	1744433	XVXYQQCIFJZOLO-RNFRBKRXSA-N	170.208	0.696	0	40	ACAB	
C[C@@H]1C(=O)CCN(CCO)[C@H]1C	4127223	QHAITLLROGOFFC-YUMQZZPRSA-N	171.240	0.278	0	40	ACAB	
C[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1O	4775259	HYOYQXZPKDHEAF-YTLHQDLWSA-N	174.196	0.244	0	40	ACAB	
O=C1CCC(O)(CCO)CC1	5133441	QLSFMYCHPVOSCD-UHFFFAOYSA-N	158.197	0.243	0	40	ACAB	biogenic
CC(C)C[C@H](N)[C@H](O)CC(=O)O	6358059	DFVFTMTWCUHJBL-NKWVEPMBSA-N	175.228	0.195	0	40	ACAB	
CNS(=O)(=O)c1ccccc1F	6508881	ZDNNTSLQYCAVNJ-UHFFFAOYSA-N	189.211	0.734	0	40	ACAB	in-vitro
Cn1nnnc1-c1cccc(N)c1	10037789	VBBAMBIEAFCKCS-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
C[C@H]1S[C@H](C)C(=O)NC1=O	11919886	ZIYLSVGYVXYZTA-QWWZWVQMSA-N	159.210	0.153	0	40	ACAB	
CC(C)NC(=O)Cn1ccccc1=O	12938497	GBLIWDMQNUOMJU-UHFFFAOYSA-N	194.234	0.373	0	40	ACAB	
C1CNC[C@@H](OC[C@H]2CCCO2)C1	14631612	JUEVOHUEVOKSRJ-VHSXEESVSA-N	185.267	0.934	0	40	ACAB	in-vitro
COc1cnn(C)c1C=O	19053094	MTZWYVFASHANJD-UHFFFAOYSA-N	140.142	0.241	0	40	ACAB	in-vitro
O[C@@H]1CCC[C@H]1N1CCOCC1	22002032	BDLQQULXCVFFIX-RKDXNWHRSA-N	171.240	0.232	0	40	ACAB	
Nc1nc2c(s1)CCNCC2	22047189	HJMYDEARHJTQRX-UHFFFAOYSA-N	169.253	0.414	0	40	ACAB	in-vitro
CC(C)n1nccc1CN	26546955	NUVNGCYOZPTKQS-UHFFFAOYSA-N	139.202	0.923	0	40	ACAB	
CC(=O)NCC(=O)Nc1ccccc1	33019549	WTMBVEKOTAHGAB-UHFFFAOYSA-N	192.218	0.761	0	40	ACAB	
O=C1N[C@@H](C(=O)O)c2ccccc21	33961553	GWTFROOJKYYIGZ-SSDOTTSWSA-N	177.159	0.556	0	40	ACAB	
CC[C@H](CN)c1c[nH]cn1	34075441	ZZGGVEFCEXALSN-ZCFIWIBFSA-N	139.202	0.862	0	40	ACAB	
CC1(C)OC[C@H](/C=C\CO)O1	36458722	OZYZQEWPEYGVRU-AVALRIAPSA-N	158.197	0.686	0	40	ACAB	
C[C@H](N)C(=O)N(C)Cc1ccccn1	36778349	RFXWWNKSCMBYCM-QMMMGPOBSA-N	193.250	0.387	0	40	ACAB	
COCCCn1cc(C(=O)O)cn1	37754001	IAJAJDJZGGZFFQ-UHFFFAOYSA-N	184.195	0.618	0	40	ACAB	
Cn1cc2c(n1)CNC2	39094562	FTGAGZCMKGIHMK-UHFFFAOYSA-N	123.159	0.023	0	40	ACAB	
CCOC(=O)CCc1ncccn1	39121004	XZMZHLGLBXLEPY-UHFFFAOYSA-N	180.207	0.972	0	40	ACAB	
CO[C@@H](C)CN(C)C	39212591	ZIRGTVGIHYFMDZ-LURJTMIESA-N	117.192	0.583	0	40	ACAB	
CC[C@@H](C)[C@H](CO)NC	41050574	HMABCSLFCWFJQF-RQJHMYQMSA-N	131.219	0.613	0	40	ACAB	
FCCO[C@H]1CCNC1	42775872	JMKXTRKMPOAPAF-LURJTMIESA-N	133.166	0.334	0	40	ACAB	
Cc1n[nH]c2c1CC(=O)CC2	51943245	MLQWJFPLOCALPT-UHFFFAOYSA-N	150.181	0.776	0	40	ACAB	
Cn1cnnc1[C@]1(C)CCCNC1	62872711	FYBYZHNDRPODQD-SECBINFHSA-N	180.255	0.456	0	40	ACAB	
O=C(O)[C@H]1Cc2cccc(O)c2O1	70453264	MOURMQDVOIWGOG-SSDOTTSWSA-N	180.159	0.780	0	40	ACAB	
C[C@H](N)C(=O)N[C@H](C)c1nccs1	70634132	PLWQFCGVNGSLPA-NTSWFWBYSA-N	199.279	0.668	0	40	ACAB	
NCCc1nc(C(F)(F)F)no1	74302877	FDQLQPFHPYLRNB-UHFFFAOYSA-N	181.117	0.590	0	40	ACAB	
Cn1ncc2c1CC[C@@H](C(=O)O)C2	75945114	CBGZZBRUKAOSII-ZCFIWIBFSA-N	180.207	0.610	0	40	ACAB	
COC(=O)[C@@H]1CCNC[C@@H]1F	95616501	CITOGGQERKZEIB-RITPCOANSA-N	161.176	0.107	0	40	ACAB	
FC(F)(F)C1(F)CNC1	98209861	FNZFCQSGFCMGIS-UHFFFAOYSA-N	143.083	0.860	0	40	ACAB	in-vitro
OCCNC[C@H]1C[C@@H]2C=C[C@@H]1C2	100001977	VVQJETZGBWTNJT-OPRDCNLKSA-N	167.252	0.781	0	40	ACAB	
C[C@H](O)CO[C@H](C)CO[C@H](C)CO	100112256	LCZVSXRMYJUNFX-DJLDLDEBSA-N	192.255	0.170	0	40	ACAB	
CSC1=NC(=O)CCN1	104689969	MZBYNRXWZKXNMZ-UHFFFAOYSA-N	144.199	0.225	0	40	ACAB	
NCc1ccn2ncnc2c1	107157269	GNRAFJNQNVUWOZ-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
O=S1(=O)COc2ccccc2N1	141256933	VNKLMKQTGFITDB-UHFFFAOYSA-N	185.204	0.778	0	40	ACAB	
CN1CCC2(CCC(=O)CC2)C1=O	143881453	BLFZNNRHGKNBKY-UHFFFAOYSA-N	181.235	0.978	0	40	ACAB	
COCCCN(C)CCCOC	148544274	BMVQSJCOBVWPQQ-UHFFFAOYSA-N	175.272	0.991	0	40	ACAB	
CC(C)c1[nH]c(=O)ccc1CN	225738401	PLOXXUHHVXVUHZ-UHFFFAOYSA-N	166.224	0.957	0	40	ACAB	
C[C@@H]1CC[C@]2(CCOC[C@H]2N)O1	242495813	GRBIEJGMQKXEEI-IWSPIJDZSA-N	171.240	0.672	0	40	ACAB	
CC1(C)CC[C@@H]([C@H](O)CN)O1	256053288	QWAVWAYVTWWUTI-RQJHMYQMSA-N	159.229	0.264	0	40	ACAB	
COc1ccc(C(=O)N2CCC2)cn1	334203436	QSNLVIZECSWISI-UHFFFAOYSA-N	192.218	0.936	0	40	ACAB	
N=C(N)[C@@H]1CCc2cnoc2C1	575424844	OXYMYNMJYTWXAK-RXMQYKEDSA-N	165.196	0.715	0	40	ACAB	
CC(C)Oc1ccc2nnnn2n1	99695	ABRXMQWNRFRDID-UHFFFAOYSA-N	179.183	0.307	0	40	ACAB	
Cc1ncc(C(N)=O)c(C)n1	1701038	RNITZDKHJGIGOW-UHFFFAOYSA-N	151.169	0.192	0	40	ACAB	
C(CN1CC1)CN1CC1	2446701	ANGCSRIKRSZDJR-UHFFFAOYSA-N	126.203	0.008	0	40	ACAB	
CO[C@]1(C)CO[C@@](C)(OC)CO1	12341217	UUGSNNUEVKTATH-OCAPTIKFSA-N	176.212	0.758	0	40	ACAB	
CCOC(=O)c1cc[n+]([O-])cc1	14684152	DPWRGNWJVVSVIE-UHFFFAOYSA-N	167.164	0.497	0	40	ACAB	
NCC(=O)N1CCCCCC1	19432716	SMKSFQOKWFVPPK-UHFFFAOYSA-N	156.229	0.348	0	40	ACAB	
C[C@@H](CO)NC(=O)c1cccnc1	19781245	ACHARWOVTWIIDJ-ZETCQYMHSA-N	180.207	0.192	0	40	ACAB	
OCc1cnn2c1CCCC2	24565177	DRVZRONPOKHGMI-UHFFFAOYSA-N	152.197	0.712	0	40	ACAB	
CNC(=O)OCC(C)(C)CO	26898434	NWWNKQSSEGYLTE-UHFFFAOYSA-N	161.201	0.361	0	40	ACAB	
c1cc(CCN2CCOCC2)ccn1	32250375	VUNYIINLDWHUNJ-UHFFFAOYSA-N	192.262	0.956	0	40	ACAB	
CCN1CCN(C(=O)[C@H]2C[C@H]2C)CC1	33019185	AXWVUGWDYXYJFV-ZJUUUORDSA-N	196.294	0.807	0	40	ACAB	
CC(C)(O)[C@H](F)CCO	34163973	QLUGPYWTSBBCMO-RXMQYKEDSA-N	136.166	0.478	0	40	ACAB	
O=C(O)[C@H]1Cc2cccnc2C1	34577503	SXYQKNZFBKJRMY-ZETCQYMHSA-N	163.176	0.881	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1C[C@@H](C)CCN1	34628909	GHBNOCBWSUHAAA-JGVFFNPUSA-N	171.240	0.938	0	40	ACAB	in-vitro
C[C@H](NC1CCCC1)C(=O)O	35388809	LDUWTIUXPVCEQF-LURJTMIESA-N	157.213	0.992	0	40	ACAB	
CCC1=NO[C@@](C)(CN)C1	35655714	IMCTYIYROMTSJM-SSDOTTSWSA-N	142.202	0.890	0	40	ACAB	
NC[C@H](N)c1cccs1	35677149	SVDTXKRBEWNUBX-YFKPBYRVSA-N	142.227	0.707	0	40	ACAB	
CC(C)[C@@H]1CC(=O)CC(=O)O1	38886922	DRTYIJSEIKGFBL-ZETCQYMHSA-N	156.181	0.917	0	40	ACAB	
Cc1n[nH]c(C)c1[C@H](C)NC(N)=O	40165580	VFUKRCHDRSPJGS-BYPYZUCNSA-N	182.227	0.756	0	40	ACAB	
c1nc([C@@H]2CCCN2)n[nH]1	42041024	IDGHNUZUCVZTLK-YFKPBYRVSA-N	138.174	0.229	0	40	ACAB	
NS(=O)(=O)c1ccc2c(c1)COC2	44676093	NCAGOQKFTHTONQ-UHFFFAOYSA-N	199.231	0.364	0	40	ACAB	in-vitro
Cc1ccc(CNC(=O)C(N)=O)cc1	59503424	KPMYRGBETYOBHN-UHFFFAOYSA-N	192.218	0.097	0	40	ACAB	
CCCCC(=O)N1CCN[C@@H](C)C1	62567013	BAZLEIBBJFLUKK-VIFPVBQESA-N	184.283	0.997	0	40	ACAB	
NCCCc1cnccn1	70621839	CWJOSFPZYDVFAD-UHFFFAOYSA-N	137.186	0.368	0	40	ACAB	in-vitro
COCCN[C@H]1CCOC1	70962391	ZIJGMQSKZSFBRT-ZETCQYMHSA-N	145.202	0.011	0	40	ACAB	in-vitro
C1C[C@H]2OCC[C@@H]2CN1	76571600	TXUAGBMPDJZPAN-RNFRBKRXSA-N	127.187	0.385	0	40	ACAB	in-vitro
O=CN1CC[C@@H](N2CCCCC2)C1	83146124	PWPZLIOMXCVDCU-SNVBAGLBSA-N	182.267	0.703	0	40	ACAB	
CC1(O)CN(C(=O)CC(F)(F)F)C1	84352662	XCCCWPITRQIRFF-UHFFFAOYSA-N	197.156	0.532	0	40	ACAB	
CO[C@@H](CN)CCSC	85100093	FXNGUCXKHCOLTM-ZCFIWIBFSA-N	149.259	0.713	0	40	ACAB	
CN(C)C(=O)[C@H]1C[C@@H]2CC(=O)[C@H]1C2	85385531	LABKFAMZIOXOAP-CSMHCCOUSA-N	181.235	0.690	0	40	ACAB	
Cc1occc1CNCCO	85396688	FAHRJFDJOIGVQP-UHFFFAOYSA-N	155.197	0.670	0	40	ACAB	
CC(C)OC(=O)c1cc[nH]c(=O)c1	88613660	ABUWUNCCHYQIFZ-UHFFFAOYSA-N	181.191	0.940	0	40	ACAB	in-vitro
CC(C)c1ccnn1CCO	96527593	FMPJNGJCYBYXAN-UHFFFAOYSA-N	154.213	0.999	0	40	ACAB	
COC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100015442	JYZKYCYHXBQTCY-XAMCCFCMSA-N	196.202	0.682	0	40	ACAB	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)=O)C1=O	100123725	KLBSRSYHIIAQTG-GEVIPFJHSA-N	197.234	0.305	0	40	ACAB	in-vitro
O=C(O)C1[C@H]2C=C[C@H]12	104146067	VBQFPMOPZSKBGU-IMJSIDKUSA-N	110.112	0.503	0	40	ACAB	
Cc1cc(C(N)=O)co1	140914427	JTYANDMCWCBSQR-UHFFFAOYSA-N	125.127	0.687	0	40	ACAB	
C[C@]1(NCc2cnc[nH]2)CCOC1	160189181	APJSUFBHZYDWPL-VIFPVBQESA-N	181.239	0.678	0	40	ACAB	
CC(=O)OCc1ncccn1	169748451	ZUNSJSPKWMUVCY-UHFFFAOYSA-N	152.153	0.540	0	40	ACAB	
Cc1ccnc(N(C)N)c1	199550481	QNOMUQGRFQXQOW-UHFFFAOYSA-N	137.186	0.700	0	40	ACAB	
C[C@@]12CC[C@H](N)[C@@H](C1)C(=O)N2	225796691	BXTJIJXBUCTPAU-GKROBHDKSA-N	154.213	0.002	0	40	ACAB	
N=C(N)Cc1ccc(F)nc1	238574426	IIQYREMTWUYQLZ-UHFFFAOYSA-N	153.160	0.699	0	40	ACAB	
CO[C@@H]1[C@H](C(=O)O)N[C@@H]2CCC[C@@H]12	245204909	JDFKNYRBBHGRDI-XUTVFYLZSA-N	185.223	0.227	0	40	ACAB	
CC(C)CN1C[C@H]2C[C@H]1CN2	261300734	JIRUDBXQVKFUSL-BDAKNGLRSA-N	154.257	0.689	0	40	ACAB	
COC[C@]12CCCO[C@@H]1CCNC2	306140549	UXDGIZOREMFYIQ-NXEZZACHSA-N	185.267	0.792	0	40	ACAB	
CC[C@H]1OC(=O)[C@@H](CC)OC1=O	1600485	ISCAXHDGLQCSEG-PHDIDXHHSA-N	172.180	0.644	0	40	ACAB	
C[C@@H](O)CC(C)(C)N	2045075	GZTKJFBKAZBXIB-RXMQYKEDSA-N	117.192	0.495	0	40	ACAB	
NC(=O)c1cc(Cl)cc(C(N)=O)c1	3843364	HWDSSRXXCAHFEA-UHFFFAOYSA-N	198.609	0.538	0	40	ACAB	
CC(=O)OC[C@H]1COCOC1(C)C	5431967	IETQRMVBXKPEOE-MRVPVSSYSA-N	188.223	0.949	0	40	ACAB	
Nc1cccc2c1NCCNC2=O	6732185	XVHVPDMTBPMQAQ-UHFFFAOYSA-N	177.207	0.424	0	40	ACAB	in-vitro
Cn1nccc1[C@@H]1C[C@H]1N	19116729	DXTZKKDLNJEDLN-PHDIDXHHSA-N	137.186	0.235	0	40	ACAB	
O=C(O)[C@@H]1CC(c2ccccn2)=NO1	20594161	RKEQTVJMWSCNBP-QMMMGPOBSA-N	192.174	0.659	0	40	ACAB	
N[C@@H]1CCCc2nccnc21	20973716	ABSBOMCIPXOKJL-ZCFIWIBFSA-N	149.197	0.813	0	40	ACAB	
COC(=O)[C@@H](O)C(C)(C)C	33992115	YYAKMBGOMGURAY-RXMQYKEDSA-N	146.186	0.566	0	40	ACAB	
O=C(O)CC1(C(=O)O)CCC1	34144289	KUFAUKOOXXSLJL-UHFFFAOYSA-N	158.153	0.716	0	40	ACAB	
OC[C@H]1CCN(C[C@H]2CCCO2)C1	34685120	ZTMTWWSBNVUXLH-VHSXEESVSA-N	185.267	0.480	0	40	ACAB	
COC1(OC)CCNC[C@@H]1F	39089011	IYXSMDOXDOXMLI-LURJTMIESA-N	163.192	0.307	0	40	ACAB	
Cc1nc(C)n(C[C@H]2CCCN2)n1	43496192	FGUCCXYRINXZQD-SECBINFHSA-N	180.255	0.647	0	40	ACAB	
CC(C)OC(=O)N[C@H]1CCCNC1	44239816	MBECHBYCMVYJDQ-QMMMGPOBSA-N	186.255	0.873	0	40	ACAB	
NNc1nc(-c2cccnc2)no1	47844215	OGEXCNFKRLCBJO-UHFFFAOYSA-N	177.167	0.417	0	40	ACAB	in-vitro
CC(C)Oc1nccnc1C(=O)O	54553123	XFHDHOCSJIYTIK-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	
COCCN1CCC(=O)[C@@H](C)[C@H]1C	54954707	YMUKGDAOKKQTSW-DTWKUNHWSA-N	185.267	0.932	0	40	ACAB	
CC(C)(C)[C@@](N)(CC(=O)O)C(=O)O	64219509	XSVHYBLSOONGPW-MRVPVSSYSA-N	189.211	0.289	0	40	ACAB	
CC1(C)C[C@]1(CN)CO	70500766	BDPVGSNZNXLOHZ-ZETCQYMHSA-N	129.203	0.354	0	40	ACAB	
C[C@@H](N)[C@H]1CCOC1	71372662	JCIAQQOICXUMNX-RITPCOANSA-N	115.176	0.370	0	40	ACAB	in-vitro
COc1cccc([C@@H](O)CO)c1	71496248	BEELBVBCHQSTKQ-VIFPVBQESA-N	168.192	0.721	0	40	ACAB	
Nc1nc(-c2cncc(O)c2)n[nH]1	72324012	TXAQRXVUNQHUBZ-UHFFFAOYSA-N	177.167	0.155	0	40	ACAB	
CC(=O)N1CCC[C@@H](OCCO)C1	79390562	LZPHKVKBSKBUQC-SECBINFHSA-N	187.239	0.006	0	40	ACAB	
CCOC(=O)CC[C@@H]1CCNC1	83570751	GJAJJYCKXBUKIF-MRVPVSSYSA-N	171.240	0.939	0	40	ACAB	
OC1CN(CC2(O)CCCCC2)C1	83586359	XQOOZCFJRUQRTH-UHFFFAOYSA-N	185.267	0.358	0	40	ACAB	
CN[C@@H](CC(N)=O)c1ccccc1	83612406	YGSDBCFOQBCIJT-VIFPVBQESA-N	178.235	0.823	0	40	ACAB	in-vitro
C[C@H]1CN(CCF)CCN1	87776638	ACEZQGLKIMYZNV-ZETCQYMHSA-N	146.209	0.250	0	40	ACAB	
Nc1nnc(-c2ncco2)s1	96347471	VVQPIBHDVSWVQT-UHFFFAOYSA-N	168.181	0.775	0	40	ACAB	
CCn1cc(C2(N)CC2)cn1	96509250	KFDGRTPNUNVDFZ-UHFFFAOYSA-N	151.213	0.851	0	40	ACAB	
O=C(O)C1[C@H]2CCC[C@H]1CNC2	100388967	VLRYOFORWCUUGY-BQBZGAKWSA-N	169.224	0.707	0	40	ACAB	in-vitro
C[S@]1(=O)=NC=C(C(=O)O)C=C1	100484092	PGGRSXMFTLBAPL-LLVKDONJSA-N	173.193	0.580	0	40	ACAB	in-vitro
O=C1O[C@H]2[C@H]3C=C[C@@H](O3)[C@H]2O1	104066704	INYLBMCGXTVFRW-KAZBKCHUSA-N	154.121	0.228	0	40	ACAB	
CN1C[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1	104246568	STWMHVVDPXYBBX-HXFLIBJXSA-N	153.225	0.725	0	40	ACAB	
C[C@H]1SCC[C@H]1NN	104557692	BPJRVIPEWQMIGZ-RFZPGFLSSA-N	132.232	0.344	0	40	ACAB	
Cn1nc(C=O)c2c1CCOC2	107300768	GWVHHQILFXLMIK-UHFFFAOYSA-N	166.180	0.305	0	40	ACAB	
O=C(C1CCNCC1)[C@H]1CCCOC1	225392644	ZQBSVZNUIMMAJI-JTQLQIEISA-N	197.278	0.982	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]1[C@H]1CCOC1	242728115	YTNWEHOROMVJNB-RRKCRQDMSA-N	156.181	0.744	0	40	ACAB	
CC(C)Nc1nonc1C(=O)O	257197490	AYUHHPAYFUYEKG-UHFFFAOYSA-N	171.156	0.588	0	40	ACAB	
NC1[C@@H]2CN(C3CCCC3)C[C@@H]12	259418249	SRDAUQGGYPSQNT-RKDXNWHRSA-N	166.268	0.818	0	40	ACAB	
CCC(=O)N1C[C@@H](C)[C@](C)(C(=O)O)C1	335512724	TTZYBTBJPPVFMR-GMSGAONNSA-N	199.250	0.966	0	40	ACAB	
CN1C(=N)N(c2ccccc2)CC1=O	985	KPMDCTAAOGEIKO-UHFFFAOYSA-N	189.218	0.900	0	40	ACAB	in-man
O=CNc1ccc(C(=O)O)cc1	396357	ZBCGPWAZRMLTKF-UHFFFAOYSA-N	165.148	0.953	0	40	ACAB	in-vitro
C[C@@H](O)[C@@H]1CCCCN1	1580301	GSPAVZIEDMALNO-RQJHMYQMSA-N	129.203	0.509	0	40	ACAB	in-vitro
CC(=O)c1cccc[n+]1[O-]	1584251	VHZYBRINFLDXLR-UHFFFAOYSA-N	137.138	0.523	0	40	ACAB	
O=C(O)C1[C@H]2C=C[C@@H]12	1664364	VBQFPMOPZSKBGU-NGQZWQHPSA-N	110.112	0.503	0	40	ACAB	
O=C(NC(=O)C1CC1)C1CC1	1727756	RLPDHOAILQJTHX-UHFFFAOYSA-N	153.181	0.449	0	40	ACAB	
NC(=O)[C@@H]1CN1C1CCCCC1	2042511	SDGJMRVBFHZXAH-YMNIQAILSA-N	168.240	0.489	0	40	ACAB	
C[C@H]1NC1(C)C	4722622	AMDSLFHCCDFCGU-SCSAIBSYSA-N	85.150	0.757	0	40	ACAB	
O=C(O)[C@@H]1CCCCCCN1	4900390	KIHBEEQFBGBGGQ-ZETCQYMHSA-N	157.213	0.993	0	40	ACAB	in-vitro
O=C(O)c1cnns1	5426002	BXCZJWHJYRELHY-UHFFFAOYSA-N	130.128	0.236	0	40	ACAB	
CC(C)[C@H]1CC(N(C)C)=CC(=O)N1	5567792	IMDCMFVXRKUVAZ-SECBINFHSA-N	182.267	0.976	0	40	ACAB	
Cc1cc(C)n2c(CN)nnc2n1	7784466	QJMKHTZNIRJOKK-UHFFFAOYSA-N	177.211	0.200	0	40	ACAB	
Cn1ccc([C@@H]2CCCN2)n1	12397594	VLEDIUXXQKUSRF-ZETCQYMHSA-N	151.213	0.845	0	40	ACAB	
Nc1nnc(SCCO)s1	17173789	AHYDSKZMHQDNEM-UHFFFAOYSA-N	177.254	0.205	0	40	ACAB	
Cn1cc([C@H](N)C(F)(F)F)cn1	20476759	MPDTYUYXTQCMOL-YFKPBYRVSA-N	179.145	0.982	0	40	ACAB	in-vitro
C1CCCNCCNCCNCC1	22859730	QNWZZPHSIJYXAB-UHFFFAOYSA-N	185.315	0.329	0	40	ACAB	
O=[N+]([O-])/C=C/N1CCOCC1	25326378	RMFYRMWFMLPCQK-OWOJBTEDSA-N	158.157	0.067	0	40	ACAB	
Cc1nn(C)c(Cl)c1CO	34121752	MJRUYPWXZWNTHR-UHFFFAOYSA-N	160.604	0.874	0	40	ACAB	in-vitro
COCc1ccnc(N)n1	34333232	SVRGSMUIVBCMHP-UHFFFAOYSA-N	139.158	0.205	0	40	ACAB	
CN(C)C[C@H](O)c1ccc(O)cc1	35986313	WMSYKJQBWJUMLL-JTQLQIEISA-N	181.235	0.987	0	40	ACAB	
C[C@@H]1CN[C@H]2COCC[C@@H]2O1	36306352	PASSMWGQKXTUJS-CSMHCCOUSA-N	157.213	0.152	0	40	ACAB	in-vitro
CN(C)[C@H]1CCC[C@@H]1N	40162786	VCJNAZAMCYBDCP-BQBZGAKWSA-N	128.219	0.428	0	40	ACAB	in-vitro
CC(C)(C)[S@@](=O)CCN	40954815	XQUVDHRTWQXLMK-SECBINFHSA-N	149.259	0.492	0	40	ACAB	
O=C1CC[C@@H]2C[C@H]1O2	45069864	YXLQQLFSEGOUQJ-INEUFUBQSA-N	112.128	0.507	0	40	ACAB	
O=C(O)c1cccc(OCCO)n1	51041594	GXEMBHSRBKDDOK-UHFFFAOYSA-N	183.163	0.151	0	40	ACAB	
O=C(O)c1cn(CC2CCC2)nn1	83841941	DCVWMMMKFZVEDP-UHFFFAOYSA-N	181.195	0.776	0	40	ACAB	
CNc1ccnc(C(=O)OC)n1	85446878	UIWJCWXRJLOTTI-UHFFFAOYSA-N	167.168	0.305	0	40	ACAB	
Cc1cc(Cl)nc(CO)n1	87735149	GFNAELFDXMUWSU-UHFFFAOYSA-N	158.588	0.931	0	40	ACAB	
C[C@@H]1COC[C@@H](C)C1N	95091000	BGRSQOFAZYANPI-PHDIDXHHSA-N	129.203	0.616	0	40	ACAB	
CCC1(C(=O)CN)CC1	96509268	ZOLRTTJJXQTRFM-UHFFFAOYSA-N	127.187	0.704	0	40	ACAB	
C[C@@H](NN)c1cccn1C	104558860	AKUKFNJTHDGNLR-ZCFIWIBFSA-N	139.202	0.549	0	40	ACAB	
O=C(O)c1cc(N2CCOCC2)on1	107306327	IRAFKQXONPZDPM-UHFFFAOYSA-N	198.178	0.209	0	40	ACAB	
O=C(O)[C@@]1(F)CCCOC1	108281850	JONVIQXGNQIVEH-ZCFIWIBFSA-N	148.133	0.590	0	40	ACAB	
COC(=O)C[C@@H]1CCC(=O)NC1	196478858	XFJSSKQZVAUBNV-LURJTMIESA-N	171.196	0.076	0	40	ACAB	
CNC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2	225504474	WHQJQNXRFYMTCY-RRKCRQDMSA-N	167.208	0.348	0	40	ACAB	
COC[C@@H](C)CNC1CSC1	307912791	YFGSFRLDISHQNH-ZETCQYMHSA-N	175.297	0.974	0	40	ACAB	
CN(c1cnccn1)[C@@H]1CCC[C@H]1O	709627333	YEGHHVSSKVUYSE-RKDXNWHRSA-N	193.250	0.826	0	40	ACAB	
Cc1c2ccccn2c[n+]1N	337477	HMKPXOVMXCCUBE-UHFFFAOYSA-N	148.189	0.249	0	40	ACAB	
COc1cc(=O)cc2n(c1=O)CCC2	1592881	WKMWQVXDXJGKKN-UHFFFAOYSA-N	193.202	0.163	0	40	ACAB	
CC(C)SC[C@H](N)C(=O)O	1868595	RYSXZQIOOACQRG-YFKPBYRVSA-N	163.242	0.540	0	40	ACAB	
CCOC(=O)[C@H](C)OC	2382895	WHRLOJCOIKOQGL-YFKPBYRVSA-N	132.159	0.584	0	40	ACAB	in-vitro
COC(=O)CCn1ccnc1C	2707786	JMVWOVMCISTHCU-UHFFFAOYSA-N	168.196	0.755	0	40	ACAB	
CC(C)CCN1C(=O)C=CC1=O	3273941	GKWTWIVDYGMTBR-UHFFFAOYSA-N	167.208	0.958	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C=C[C@@H](NC(C)=O)C1	8655922	NEJBWENICROWTO-HTQZYQBOSA-N	183.207	0.240	0	40	ACAB	in-vitro
CCOC(=O)c1cnccc1N	14982147	YTLWFCDPORJXPP-UHFFFAOYSA-N	166.180	0.841	0	40	ACAB	in-vitro
CN(C)C(=O)[C@H]1CC=CC[C@H]1C(=O)O	15412139	RUAGRISAYPWYIU-JGVFFNPUSA-N	197.234	0.742	0	40	ACAB	
CCC12CN3CN(CC(C)(C3)C1=O)C2	19323700	RQLFEUYSKUTDJS-UHFFFAOYSA-N	194.278	0.561	0	40	ACAB	biogenic
CCCN1CCC[C@@H]1CN	19843292	TZFATUOLQKYADA-MRVPVSSYSA-N	142.246	0.820	0	40	ACAB	
CC(C)[C@H](N)[C@H](O)C(F)(F)F	20285509	CXXBVHOIDJALEU-WHFBIAKZSA-N	171.162	0.893	0	40	ACAB	
O[C@@H]1CC[C@@H]2NCCC[C@H]21	25874596	HEJSDYJCYOKLLW-GJMOJQLCSA-N	141.214	0.509	0	40	ACAB	
Cc1nncn1C	32628130	QBDXSEYWEKKYSH-UHFFFAOYSA-N	97.121	0.124	0	40	ACAB	
CN(C)[C@H](C(=O)O)c1cccnc1	37358448	XIHXVZRSQDQUSZ-QMMMGPOBSA-N	180.207	0.769	0	40	ACAB	in-vitro
OCc1cc(F)c(F)cc1CO	39294893	ZUGKYQRAGXKKTO-UHFFFAOYSA-N	174.146	0.949	0	40	ACAB	
O=C1CCN(c2ccncn2)CC1	40862817	OQPRWPLDOVDIFY-UHFFFAOYSA-N	177.207	0.646	0	40	ACAB	
CCN[C@@H](C)CN(C)C	43816058	JQURSUCXJUAFGZ-ZETCQYMHSA-N	130.235	0.546	0	40	ACAB	in-vitro
OCC[C@]1(c2ccccn2)CCNC1	49587239	VSUWWLTVSILUNB-LLVKDONJSA-N	192.262	0.695	0	40	ACAB	
O=C1NC(=O)[C@]2(CCCSC2)N1	61589806	IDAWLGHGZKVRLY-SSDOTTSWSA-N	186.236	0.092	0	40	ACAB	
CC1=N[C@H](N2CCCC2)NC(O)=C1	67341161	XOQOCBNDNSDMIN-VIFPVBQESA-N	181.239	0.829	0	40	ACAB	
O[C@@H]1CN[C@H](C2CC2)C1	69970654	WQMQMQILRPCGGI-BQBZGAKWSA-N	127.187	0.119	0	40	ACAB	in-vitro
CCNC(=O)c1ccc(N)c(O)c1	70131281	NOCYGGQATZNWOR-UHFFFAOYSA-N	180.207	0.724	0	40	ACAB	
CC[C@@](C)(N)c1nc(=O)cc(C)[nH]1	70948741	VBFIBIYVOFAFFD-SECBINFHSA-N	181.239	0.662	0	40	ACAB	
Cc1ccncc1NC(=O)[C@H](C)N	70959140	TUGXQFMYVCOEJX-ZETCQYMHSA-N	179.223	0.676	0	40	ACAB	
C[C@H]1CNCCN1c1ncc(F)cn1	72203157	VXMAZJDOGDWLDN-ZETCQYMHSA-N	196.229	0.414	0	40	ACAB	
NC[C@H](CCO)C(F)(F)F	72207358	VPBOHZAOYRUECZ-BYPYZUCNSA-N	157.135	0.506	0	40	ACAB	
Cn1nc(C=O)nc1C(F)F	72233222	BLJNLWXJXWXVIU-UHFFFAOYSA-N	161.111	0.565	0	40	ACAB	
NCc1ccc2c(c1)CCS2(=O)=O	74941824	OSAIUDXHCRAOCQ-UHFFFAOYSA-N	197.259	0.475	0	40	ACAB	in-vitro
O=Cc1ccnc2cn[nH]c12	80442851	NJECHCNAUQPZMJ-UHFFFAOYSA-N	147.137	0.770	0	40	ACAB	in-vitro
COc1c(N)cnn1C	82836152	IYHZZSYZWZWDGR-UHFFFAOYSA-N	127.147	0.011	0	40	ACAB	
COc1ccnc(CC(=O)O)c1	83270152	OJOYZINHBJNSHE-UHFFFAOYSA-N	167.164	0.717	0	40	ACAB	in-vitro
CNc1nc(C(=O)OC)ccc1N	84887393	XTVJOFPIWHQIIM-UHFFFAOYSA-N	181.195	0.492	0	40	ACAB	
O=C1CN[C@@H]2CCCC[C@H]2O1	95618946	RSUIWLHVBMPSKB-RNFRBKRXSA-N	155.197	0.444	0	40	ACAB	
C1C[C@H]2CN(C3CCOCC3)[C@H]2CN1	96056677	CKDBJBVTOZUFME-ONGXEEELSA-N	196.294	0.459	0	40	ACAB	
FCCN1C[C@H]2CCN[C@H]2C1	96081386	DQAIGPBHRYYWQN-SFYZADRCSA-N	158.220	0.250	0	40	ACAB	
CCn1cc(CC(=O)OC)nn1	96527953	DNSJQRRQQLUCQA-UHFFFAOYSA-N	169.184	0.014	0	40	ACAB	
CCOC(=O)C[C@H](N)C(F)F	96529566	ANIRNWHKJHODFG-BYPYZUCNSA-N	167.155	0.532	0	40	ACAB	
CC1(C)[C@H]2CC[C@@](C(N)=O)(C2)[C@@H]1O	100840153	UUBGCPAHCMEYAN-NYNCVSEMSA-N	183.251	0.659	0	40	ACAB	
CCn1ncc2c(O)nc(O)nc21	104675195	PGTPONSEXUBFSF-UHFFFAOYSA-N	180.167	0.257	0	40	ACAB	
CCCN1C(=O)CC[C@H]1CCC(N)=O	218287741	DSTBHOHQPWIFGR-MRVPVSSYSA-N	198.266	0.653	0	40	ACAB	
O=C1NCC[C@@H]2C=CC([N+](=O)[O-])=C[C@@H]12	230477848	DMTMLBCHALXLBD-POYBYMJQSA-N	194.190	0.469	0	40	ACAB	
COC(=O)[C@H]1OCC1(C)C	238349506	CIQGDVPEPLSFKT-RXMQYKEDSA-N	144.170	0.584	0	40	ACAB	
CC(=O)N1CC[C@@](F)(C(=O)O)C1	306450083	OAOFZSZHDNWQDK-ZETCQYMHSA-N	175.159	0.032	0	40	ACAB	
Cc1nc(CN2CCC[C@H](O)C2)co1	306696312	XEPIRXAIJAXXNU-JTQLQIEISA-N	196.250	0.940	0	40	ACAB	
Cc1c[nH]c(=O)[nH]1	967419	MCSCIFLXNFLCDV-UHFFFAOYSA-N	98.105	0.011	0	40	ACAB	in-vitro
O=C1c2ccccc2C(=O)N1[N+](=O)[O-]	1555493	JKLDLZVPEFRPLS-UHFFFAOYSA-N	192.130	0.474	0	40	ACAB	
CCCNC(=O)CC	1599027	YUMCRXLLWKQDJY-UHFFFAOYSA-N	115.176	0.923	0	40	ACAB	
Cn1cc(C=O)c2nccnc21	1733229	XDZWQDUHDGBHME-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
O=C(O)[C@@]1(O)C[C@@H]2C=C[C@H]1C2	3851550	JSMFWZNMLQZDHK-GKROBHDKSA-N	154.165	0.398	0	40	ACAB	
CC[C@H](O)[C@H](C)N	13356348	JPGZDACJIPHKML-WHFBIAKZSA-N	103.165	0.105	0	40	ACAB	
CSc1nc(O)cc(C(N)=O)n1	13467786	MQSSLXZDMDJZTR-UHFFFAOYSA-N	185.208	0.003	0	40	ACAB	
O[C@H]1CC=CC[C@H]1O	17163545	NWVFBFHOQGKOIF-OLQVQODUSA-N	114.144	0.058	0	40	ACAB	
CC(C)(C)c1nc(N)nc(=O)[nH]1	17951002	PTAIFTWNKAGNFS-UHFFFAOYSA-N	168.200	0.045	0	40	ACAB	
Cc1cc(CCN)no1	20270394	HBDLQCGZQMJSNW-UHFFFAOYSA-N	126.159	0.484	0	40	ACAB	
CN1C(=O)CC[C@H]1CCC(=O)O	20439352	MDOWLVRACOMRND-LURJTMIESA-N	171.196	0.472	0	40	ACAB	
C[C@@H](NC(=O)C1CCCC1)C(=O)O	21951980	WLHVFWMGYCZXDM-ZCFIWIBFSA-N	185.223	0.766	0	40	ACAB	in-vitro
Sc1cnns1	22016682	KZXIQMSWVSTGQX-UHFFFAOYSA-N	118.186	0.827	0	40	ACAB	in-vitro
C1CN[C@@H]2COCC[C@H]2C1	24181058	AWUHIBIWUREKQK-HTQZYQBOSA-N	141.214	0.775	0	40	ACAB	
O=C(O)[C@@H]1CCCCNC1	26896506	DXCWXFLBYQNTOP-ZCFIWIBFSA-N	143.186	0.461	0	40	ACAB	
COc1ccc(NN)c(OC)c1	32006490	KYRYAEGIUORORQ-UHFFFAOYSA-N	168.196	0.989	0	40	ACAB	in-vitro
CNC(=O)c1cc(C(C)=O)cn1C	32843873	YVXLYPDJKGUKSC-UHFFFAOYSA-N	180.207	0.587	0	40	ACAB	
CO[C@H]1CCCC[C@@H]1NCC(=O)O	37251109	KDJGKZQHINAHKY-YUMQZZPRSA-N	187.239	0.618	0	40	ACAB	
CCC(=O)N1CCNC[C@@H]1C	39113556	NVHDXJUEWXIXSH-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	
CC(C)(Cl)C[C@H](N)C(=O)O	59732916	CJBIBWYCBRWSOC-BYPYZUCNSA-N	165.620	0.806	0	40	ACAB	in-vitro
Cc1ccnc(O[C@H]2CCNC2)n1	61859897	QFDBKPQDAQQJJC-QMMMGPOBSA-N	179.223	0.526	0	40	ACAB	
CN[C@H](c1ccccc1)[C@H](CN)CO	72210319	IHYRDKCOYPTZIN-GHMZBOCLSA-N	194.278	0.514	0	40	ACAB	
COCc1nc2n(n1)CCC[C@H]2N	75772106	PSIAIVOVWIDFHU-ZCFIWIBFSA-N	182.227	0.218	0	40	ACAB	
CCNC[C@@H]1CCCCN1C(C)=O	79437360	HPYFITFUXNMWFR-JTQLQIEISA-N	184.283	0.997	0	40	ACAB	
Cc1nc(N)c(C(=O)O)n1C	82406798	SKFFVWUZSOILSI-UHFFFAOYSA-N	155.157	0.009	0	40	ACAB	
Cc1c([C@H]2C[C@@H]2N)cnn1C	86552749	IHWXVESOTKBSJR-SVRRBLITSA-N	151.213	0.543	0	40	ACAB	
COc1cc(O)ccc1[C@@H](N)C(=O)O	95931917	XLYKOYCJLKZBIA-MRVPVSSYSA-N	197.190	0.485	0	40	ACAB	
CN1CCC[C@](N)(C(F)(F)F)C1	96528055	CHIHHTIDQWTTKH-ZCFIWIBFSA-N	182.189	0.972	0	40	ACAB	
CC/C(C)=C1\NC(=O)NC1=O	104361548	SAJFNBFKWLDJBX-PLNGDYQASA-N	154.169	0.510	0	40	ACAB	
COC(=O)C[C@H]1CC(=O)N(C)C1	217776345	CYBLSPQZUAXOJS-ZCFIWIBFSA-N	171.196	0.028	0	40	ACAB	
CC[C@H](O)[C@@]1(CN)C[C@H]1C	242498624	HKGNIPPAWXNBOR-GJMOJQLCSA-N	143.230	0.742	0	40	ACAB	
CON(C)C(=O)[C@H]1COCC1(C)C	256049843	BSAZCPGHEVVZFZ-SSDOTTSWSA-N	187.239	0.679	0	40	ACAB	
COC(=O)N1C[C@@H]2C[C@@H]3CCN3[C@H]2C1	257197829	KHHHFVVBIGALHF-CIUDSAMLSA-N	196.250	0.531	0	40	ACAB	
c1[nH]nc2c1CC[C@H]1CNC[C@H]21	257228050	FSCBFEFTBALJCJ-XPUUQOCRSA-N	163.224	0.659	0	40	ACAB	
O=c1cc(-c2ccccc2)[nH]c(=O)[nH]1	83106	NCSMAVULYUCSMB-UHFFFAOYSA-N	188.186	0.730	0	40	ACAB	in-vitro
CSc1ncccc1C(N)=O	91875	YDYXNHSKBIZKFD-UHFFFAOYSA-N	168.221	0.902	0	40	ACAB	
COC(=O)[C@@H]1C(C)[C@H]1C(=O)OC	164045	RXDPFIPAMAIMFJ-PHDIDXHHSA-N	172.180	0.215	0	40	ACAB	
NCC(=O)Nc1ccc(C(=O)O)cc1	1597993	BAWQXMLVKPUULE-UHFFFAOYSA-N	194.190	0.282	0	40	ACAB	
Cc1nc2c(=S)[nH]c(N)nc2[nH]1	1670866	VFPBXHBKDUKYRE-UHFFFAOYSA-N	181.224	0.906	0	40	ACAB	
CCOC(=O)c1nnsc1N	2196992	ZUGOHJWUTNKRMG-UHFFFAOYSA-N	173.197	0.297	0	40	ACAB	in-vitro
CNCc1cc(C)n(C)n1	4277271	CUUKYAXSSNWKLV-UHFFFAOYSA-N	139.202	0.448	0	40	ACAB	
Cc1cc(S)nn2cnnc12	5541605	ZVVYSRBCWWTVML-UHFFFAOYSA-N	166.209	0.721	0	40	ACAB	
COCCn1ccc(=O)c(O)c1C	5764951	CBPRDGWDQCRPEW-UHFFFAOYSA-N	183.207	0.509	0	40	ACAB	
O=C(Nc1ncccn1)[C@@H]1CCCO1	6342950	SMGBTMVHAROGBZ-ZETCQYMHSA-N	193.206	0.594	0	40	ACAB	
Nc1cc(C(=O)O)nc(S)n1	8617786	CVGSFWTYSNYOKF-UHFFFAOYSA-N	171.181	0.046	0	40	ACAB	
COC(=O)CC1=NC(=O)CS1	12410178	SMHKKWLLJGDZAH-UHFFFAOYSA-N	173.193	0.221	0	40	ACAB	
CCNC(=S)Nc1cnccn1	13784813	QBFLNVCJAOTFDV-UHFFFAOYSA-N	182.252	0.783	0	40	ACAB	
NCCN1C(=O)Cc2ccccc21	19269287	IAZZQHWJVICMPL-UHFFFAOYSA-N	176.219	0.534	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)c1ccco1	22013458	FEHASYZONKCPOM-LURJTMIESA-N	155.153	0.452	0	40	ACAB	
OCC1=NO[C@@H]2CCC[C@@H]12	24284672	JWPXWQQXJHQIEA-CAHLUQPWSA-N	141.170	0.534	0	40	ACAB	
NCc1ccc(N)nc1	26895568	PHBVTMQLXNCAQO-UHFFFAOYSA-N	123.159	0.123	0	40	ACAB	in-vitro
CNc1ccc(S(N)(=O)=O)cc1	28098746	FJVAYUUWTJKKNC-UHFFFAOYSA-N	186.236	0.376	0	40	ACAB	in-vivo
C[C@@H]1Nc2ncccc2NC1=O	38760063	RJOLRYKVHJWYEN-YFKPBYRVSA-N	163.180	0.834	0	40	ACAB	in-vitro
CCCn1cnnc1CO	39078891	ZPUGMHPXVOHOAZ-UHFFFAOYSA-N	141.174	0.180	0	40	ACAB	in-vitro
N[C@H]1CCc2ncsc2C1	39134887	MLHMXNRCJFPJOB-YFKPBYRVSA-N	154.238	0.959	0	40	ACAB	
CNC[C@@H](N)C(C)C	40409051	LMBYDKQMLXSAQC-ZCFIWIBFSA-N	116.208	0.189	0	40	ACAB	in-vitro
O[C@@H]1CCCC[C@@H]1NC1CCNCC1	52001666	UNARILAXECBSHT-WDEREUQCSA-N	198.310	0.632	0	40	ACAB	
CCOCCc1nc(C)n[nH]1	53733386	LMRDTDSKAYNCLB-UHFFFAOYSA-N	155.201	0.692	0	40	ACAB	
C[C@H](CO)N[C@@H]1CCCSC1	61573009	NEOUJPUMKRAYHS-HTQZYQBOSA-N	175.297	0.852	0	40	ACAB	
O=C(c1cccc(F)c1)N1CC(O)C1	62808537	DVHUPRZENLGRHM-UHFFFAOYSA-N	195.193	0.642	0	40	ACAB	
CC1(C)CN[C@H](CO)C1	66054705	DJIQDHXAMYMRRC-LURJTMIESA-N	129.203	0.367	0	40	ACAB	in-vitro
CC[C@@H](N)C(=O)N[C@H]1CCCOC1	71023777	ZPESVZMFGMSOLR-JGVFFNPUSA-N	186.255	0.019	0	40	ACAB	
OCC[C@H]1CSCCN1	74941966	BHJAZJAQOKJLHS-LURJTMIESA-N	147.243	0.074	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c(C(C)(C)C(=O)O)n1	78404159	YJSXHPUGXKKFBS-UHFFFAOYSA-N	196.206	0.441	0	40	ACAB	
Nc1ccc([C@@H]2CNC(=O)C2)cc1	82869043	KHWGWQQVNONIPZ-QMMMGPOBSA-N	176.219	0.872	0	40	ACAB	
C[C@@H](N)[C@H](C)CCO	84377701	ARPFQJSOTZIOMN-PHDIDXHHSA-N	117.192	0.352	0	40	ACAB	
Cn1cncc1[C@H]1C[C@H](N)CCO1	85182506	UROOQQFWCQYSFT-VXNVDRBHSA-N	181.239	0.599	0	40	ACAB	
CC1CC(CN2CCNCC2)C1	85393999	QNZLFERHHZEJDV-UHFFFAOYSA-N	168.284	0.938	0	40	ACAB	
NC1CCC(F)(C(=O)O)CC1	88613797	VXFWYRVVJRNVNW-UHFFFAOYSA-N	161.176	0.681	0	40	ACAB	
CC(C)[C@H](CCN)C(=O)O	96029362	APXBRLYSUBVYIT-LURJTMIESA-N	145.202	0.692	0	40	ACAB	
CC[C@@H](C(=O)C1CC1)S(C)(=O)=O	96518061	WARAVSSKFOHNLB-ZETCQYMHSA-N	190.264	0.789	0	40	ACAB	
NC(=O)C1C[C@@H]2CC[C@@H](C1)C2=O	101022595	NVWREIBHEUALOQ-WDSKDSINSA-N	167.208	0.477	0	40	ACAB	
O=C(O)CC1C[C@@H]2CC[C@@H](C1)N2	102199886	NONWVHGVOWJDBN-YUMQZZPRSA-N	169.224	0.992	0	40	ACAB	
CN1[C@@H]2CSC[C@H]1C[C@H](O)C2	102263551	DSYHKDDLZXNWCG-JIGDXULJSA-N	173.281	0.557	0	40	ACAB	
O=C1CCC(=O)c2cnccc2N1	104404506	JLJMSJITZYJEFM-UHFFFAOYSA-N	176.175	0.997	0	40	ACAB	
COCC(C)(CN)COC	104597074	FMPMQRYFTZBCJY-UHFFFAOYSA-N	147.218	0.244	0	40	ACAB	
O=C1C2[C@H]3C4C5C6C4[C@H]3C1[C@H]6[C@H]52	104949973	ZNUXRCNANKUIEX-YGKYOZHKSA-N	158.200	0.799	0	40	ACAB	
CC[C@]1(C)C[C@@]12C(=O)N=CNC2=O	256050042	CKLZAMPGGBRSTO-MRVPVSSYSA-N	180.207	0.478	0	40	ACAB	
CC(C)N[C@H](C(=O)O)C(C)(C)O	396142779	RZWAGMCLPMSQGR-ZCFIWIBFSA-N	175.228	0.209	0	40	ACAB	
COc1cc(N2CCC2)ncn1	1163532663	IHVAVJGJYWXTIX-UHFFFAOYSA-N	165.196	0.695	0	40	ACAB	
O=C1CCCN1c1ncccn1	1388470	RAQVVHKXASXJAD-UHFFFAOYSA-N	163.180	0.603	0	40	ACAB	
NC(=S=O)c1ccccc1	1757788	GZEKDPVRFJUKQC-UHFFFAOYSA-N	153.206	0.336	0	40	ACAB	in-vitro
COc1cc(O)cc(C=O)c1O	4073060	DMDILUGQARSBDS-UHFFFAOYSA-N	168.148	0.919	0	40	ACAB	
c1ncn(C[C@H]2CCCN2)n1	12399023	AGIXGQFDUZRXCT-SSDOTTSWSA-N	152.201	0.030	0	40	ACAB	in-vitro
COc1ccccc1[C@@H](O)CO	14503450	YAMCOXRGEIUXEU-QMMMGPOBSA-N	168.192	0.721	0	40	ACAB	
CN1[C@H](C(=O)O)CCC[C@@H]1C(=O)O	17778226	RNUBJWUYDSOLNB-OLQVQODUSA-N	187.195	0.009	0	40	ACAB	
O[C@@H]1CCc2oncc2C1	18615964	YEWAZSQJGGXMSF-ZCFIWIBFSA-N	139.154	0.524	0	40	ACAB	
Nc1cnn2c1CCCC2	26046955	HEGRGWHKKPYVTF-UHFFFAOYSA-N	137.186	0.802	0	40	ACAB	in-vitro
CN1CCC[C@@H](COCCO)C1	34165100	ILWHAILPCFDMRB-SECBINFHSA-N	173.256	0.337	0	40	ACAB	
C[C@H]1C[C@@H](O)CCN1C	34411880	MECORNNOSYQMOX-BQBZGAKWSA-N	129.203	0.461	0	40	ACAB	
CC(C)(C)S(=O)(=O)CCCN	35319994	DZWNLAUNILSEHN-UHFFFAOYSA-N	179.285	0.549	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2CCC(=O)[C@H]21	38844733	JUIOQBDYJXJVSZ-ZXEDONINSA-N	140.138	0.296	0	40	ACAB	
NC[C@H](C(=O)O)c1ccc(F)cc1	44196510	INCYJBABWRDJSO-QMMMGPOBSA-N	183.182	0.953	0	40	ACAB	
C[C@H]1CC(=O)CCN1C	49694169	YLRRFARMTNWZKA-LURJTMIESA-N	127.187	0.670	0	40	ACAB	in-vitro
CCc1sc(N)nc1CC(=O)O	62716018	PXQVSOSHQUFPIN-UHFFFAOYSA-N	186.236	0.915	0	40	ACAB	
F[C@@H]1CNC[C@@H](F)C1	79036149	FXAZVBOIOYBLII-WHFBIAKZSA-N	121.130	0.656	0	40	ACAB	
Cc1cnc(C(C)(C)N)[nH]1	82410450	VEXJYFSHOQIULY-UHFFFAOYSA-N	139.202	0.912	0	40	ACAB	
O=C(O)CCOC(F)(F)F	82425015	HZYSVGCHQALZGI-UHFFFAOYSA-N	158.075	0.998	0	40	ACAB	
Cc1n[nH]c(CCCO)n1	86085461	UPRUCWNYUSZSEW-UHFFFAOYSA-N	141.174	0.038	0	40	ACAB	
O=C(NC1COC1)[C@@H]1CCCCO1	87196021	VCYKGMARUQLPGR-QMMMGPOBSA-N	185.223	0.071	0	40	ACAB	
O=C1NCc2ncc(Cl)cc21	89212320	DEIJFACUGWLVHU-UHFFFAOYSA-N	168.583	0.978	0	40	ACAB	
CN1CCC[C@H](O[C@@H]2CCNC2)C1	95097311	XIVNNKOFRKWACO-ZJUUUORDSA-N	184.283	0.459	0	40	ACAB	
O=C1NC[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	100472808	WKXVMLDGXPRZRY-XAMCCFCMSA-N	151.209	0.779	0	40	ACAB	
O[C@H]1C[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@H]4[C@@H]13	104043227	IKWYOOBSVGMXEE-NUHNNKOJSA-N	136.194	0.879	0	40	ACAB	
C[C@H](O)[C@H](O)Cc1ccc(O)cc1	113141790	IVLIIEDCXYKJLC-OIBJUYFYSA-N	182.219	0.676	0	40	ACAB	biogenic,in-vitro
NCCn1cnc2c(Cl)ncnc21	169726402	LINBMHWSEIXXEZ-UHFFFAOYSA-N	197.629	0.438	0	40	ACAB	
CN(C)CCN[C@@H]1CCCC[C@H]1N	218855660	MFIPDOLJJXKMDS-NXEZZACHSA-N	185.315	0.408	0	40	ACAB	
CCCCCON[C@@H](CO)C(=O)O	218899448	ZHXHKMHENMUJTO-ZETCQYMHSA-N	191.227	0.143	0	40	ACAB	
O=C(O)Cn1nc(C2CCC2)cc1O	250762767	IZXWRQMFXLXIOI-UHFFFAOYSA-N	196.206	0.941	0	40	ACAB	
CC(=O)c1c(C)nc2nonc2c1N	48329	AUFANPANNCSBLM-UHFFFAOYSA-N	192.178	0.711	0	40	ACAB	
C[C@](CN)(CO)c1ccccc1	1611763	DBPJVHHWVIXIEJ-JTQLQIEISA-N	165.236	0.895	0	40	ACAB	in-vitro
CC(=O)Nc1ccc(C(=O)O)o1	3163921	AYQLZDCFPMUISW-UHFFFAOYSA-N	169.136	0.936	0	40	ACAB	
C[C@H]1C[C@@H](O)CC(C)(C)N1	4299077	ONDFBGMLXISNCV-NKWVEPMBSA-N	143.230	0.898	0	40	ACAB	
CCCNC(=O)N1CCOCC1	5951880	QUXVYOCAUKISSI-UHFFFAOYSA-N	172.228	0.438	0	40	ACAB	
C[C@H](O)CCOCC[C@H](C)O	6020638	AFSYRVDDZGJTIL-YUMQZZPRSA-N	162.229	0.545	0	40	ACAB	in-vivo
COC(=O)C[C@@](C)(N)C(C)C	17503474	NPVHOSKWGXNBKQ-MRVPVSSYSA-N	159.229	0.923	0	40	ACAB	
Nc1cnc2c(c1)CCN2	18532019	WMHTZQOBYAXSJS-UHFFFAOYSA-N	135.170	0.632	0	40	ACAB	
CCCNC(=O)CNC1CC1	19263525	RQMCPQWABVOMLC-UHFFFAOYSA-N	156.229	0.265	0	40	ACAB	
CN[C@@H](CN)c1ccccc1	19366341	PSWHCXOXDHWTEE-VIFPVBQESA-N	150.225	0.906	0	40	ACAB	
COC(Cn1ccnc1C=O)OC	19702733	BOODSYZKXBLUJM-UHFFFAOYSA-N	184.195	0.315	0	40	ACAB	
O=C1N=C(O)[C@]2(CN3CCC2CC3)N1	20442076	IKRSGHMLOHITNH-SECBINFHSA-N	195.222	0.131	0	40	ACAB	in-vitro
C[C@@H](NC(=O)C1CCC1)C(=O)O	22142141	DDOSHTXABJZKFX-RXMQYKEDSA-N	171.196	0.376	0	40	ACAB	
C[C@H]1C[C@@H]1C(=O)NCCC(=O)O	22144872	GWXSMQMPYSITRF-WDSKDSINSA-N	171.196	0.233	0	40	ACAB	in-vitro
NCCc1cnn(-c2ccccc2)n1	32628370	ZCFJOOLNRHWRKZ-UHFFFAOYSA-N	188.234	0.769	0	40	ACAB	
Cc1cc(C)nc(N(C)CCO)n1	32769727	JLQWDYFUBLCDKS-UHFFFAOYSA-N	181.239	0.522	0	40	ACAB	
CC(=O)[C@H]1CCCN(C)C1	37208355	JSIDVBVMOLHBID-QMMMGPOBSA-N	141.214	0.917	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1N=C1C	39257102	ZMBABEKQNCEQRV-YFKPBYRVSA-N	127.143	0.393	0	40	ACAB	
O=C(O)c1ccc(CO)s1	44185383	GXXSPHXNQIGROW-UHFFFAOYSA-N	158.178	0.939	0	40	ACAB	in-vitro
CCN1CCO[C@H](CCNC)C1	47218692	CNPAEAMYBMQROY-SECBINFHSA-N	172.272	0.317	0	40	ACAB	
Cc1cc2nc(O)c(C(=O)O)cn2n1	47843995	RQKJPXDXWVKVSM-UHFFFAOYSA-N	193.162	0.442	0	40	ACAB	
O=Cc1ccc2oc(=O)[nH]c2c1	49804780	DYFWPMHZVHAXTO-UHFFFAOYSA-N	163.132	0.934	0	40	ACAB	
Cn1ncnc1[C@@H]1CCCCN1	54498667	QJOSISJRZSKOJW-ZETCQYMHSA-N	166.228	0.630	0	40	ACAB	
FC(F)O[C@@H]1CCCNC1	57218423	RFLBTFBEDGNWFK-RXMQYKEDSA-N	151.156	0.978	0	40	ACAB	in-vitro
C[C@@H](O)C[C@H]1CCOC1	59234480	KAWCTSSAHVLUPB-RNFRBKRXSA-N	130.187	0.794	0	40	ACAB	in-vitro
Cc1nc(N)ncc1[C@H](C)N(C)C	68575356	YKMIQZJTOUTYKE-ZETCQYMHSA-N	180.255	0.990	0	40	ACAB	
COC(=O)[C@H]1CC12CCNCC2	68591608	IJFYZUROYVOFQX-SSDOTTSWSA-N	169.224	0.549	0	40	ACAB	in-vitro
O=C1C[C@H]2NC(=O)[C@@H]1C=C[C@@H]1C[C@@H]12	71785475	IKDZJTGKNAVWBA-OOJXKGFFSA-N	177.203	0.266	0	40	ACAB	
COc1cccc2nc(N)nn12	82729919	RVVUKPZMRXADGH-UHFFFAOYSA-N	164.168	0.320	0	40	ACAB	
CNc1nccc(C(=O)OC)c1N	84095313	GOKSCGFTNJSXFK-UHFFFAOYSA-N	181.195	0.492	0	40	ACAB	in-vitro
CN1CCC[C@@H](n2cc(N)nn2)C1	95097698	YTYIQNFIJSKKPA-SSDOTTSWSA-N	181.243	0.127	0	40	ACAB	
NC[C@@H]1CCCn2cnnc21	96509914	HOVCFOHYQRXGQV-LURJTMIESA-N	152.201	0.114	0	40	ACAB	
C[C@@H](N)c1ccn(CCF)n1	96524115	QDLATGCIUMPMDQ-ZCFIWIBFSA-N	157.192	0.872	0	40	ACAB	
COCOCOCOCOC	98181707	ZWVWZUHELWJLMG-UHFFFAOYSA-N	166.173	0.159	0	40	ACAB	
O=C(O)c1cccn1-n1cnnc1	223721269	LZEHFBYFSKHOSW-UHFFFAOYSA-N	178.151	0.089	0	40	ACAB	
Cc1nc(CN[C@H]2CCC[C@@H]2O)no1	231803839	BOWHXCYBLWMHQF-YUMQZZPRSA-N	197.238	0.381	0	40	ACAB	
NC[C@H](OCCO)c1cccs1	236263071	QSLRBXXBKATUNX-ZETCQYMHSA-N	187.264	0.757	0	40	ACAB	
N[C@H]1C=C[C@H](F)C1	710673413	HHJJICYCBZFXPJ-WHFBIAKZSA-N	101.124	0.612	0	40	ACAB	
O=C1OCc2cnccc21	1592491	GSVGNTLLELAQEF-UHFFFAOYSA-N	135.122	0.752	0	40	ACAB	
CC1=C(C)[C@H](C(=O)O)[C@@H]1C(=O)O	1664411	GUEONWKFKFCICE-OLQVQODUSA-N	170.164	0.738	0	40	ACAB	
Nc1cccc(P(=O)(O)O)c1	1683207	MZZQBSHNCYWSTL-UHFFFAOYSA-N	173.108	0.072	0	40	ACAB	
C[C@H](O)CC(C)(C)NC(=O)[C@H](C)O	1712699	WZROOTHWRPLSTR-BQBZGAKWSA-N	189.255	0.033	0	40	ACAB	
CC(=O)S[C@H](CC(=O)O)C(=O)O	2043255	SVOAXTTVWPHOQW-SCSAIBSYSA-N	192.192	0.194	0	40	ACAB	
CCOC(=O)C(F)(F)CO	2559538	HHDADYBESRVMSN-UHFFFAOYSA-N	154.112	0.177	0	40	ACAB	
C[C@H](Nc1cccnc1)C(=O)O	5141478	WTKYBFQVZPCGAO-LURJTMIESA-N	166.180	0.967	0	40	ACAB	
CC(C)CNC(=O)[C@H]1CCCO1	5384290	NIRVVFWBHLPBRK-MRVPVSSYSA-N	171.240	0.938	0	40	ACAB	
Cc1cc(=O)n2nc(S)sc2n1	5722057	IRUKGGHQKGTAPN-UHFFFAOYSA-N	199.260	0.748	0	40	ACAB	
NC[C@]1(O)CCc2c(F)cccc21	19727368	NMFTXPLTTAEWPV-SNVBAGLBSA-N	181.210	0.918	0	40	ACAB	
CN(N)[C@@H]1CCCC[C@H]1O	19737430	HBWKTLHWBLKSTB-RNFRBKRXSA-N	144.218	0.095	0	40	ACAB	
CC(=O)OC(C)(C)C(C)=O	22004557	GLJOZIJFBJYYHE-UHFFFAOYSA-N	144.170	0.917	0	40	ACAB	
NCc1nnc(S)s1	24698043	HFGPZGOMQYYUSN-UHFFFAOYSA-N	147.228	0.286	0	40	ACAB	
CC[C@@H](N)C(=O)N1CCCCC1	27555344	ZCICKIPNYNVXMI-MRVPVSSYSA-N	170.256	0.736	0	40	ACAB	
CNCCN(C)C1CC1	37081283	FMDWGIIUYHHDJZ-UHFFFAOYSA-N	128.219	0.300	0	40	ACAB	in-vitro
COCCCn1ccc(N)n1	37753817	AVBOUKLCSSMLNV-UHFFFAOYSA-N	155.201	0.502	0	40	ACAB	in-vitro
Nc1nc(C(=O)O)ccc1O	39206618	RQGZPPDRBLARLZ-UHFFFAOYSA-N	154.125	0.068	0	40	ACAB	in-vitro
N[C@H]1C[C@@H]2CCCCN2C1	68590788	DNWGGLVQANNAHV-YUMQZZPRSA-N	140.230	0.572	0	40	ACAB	in-vitro
O=Cc1nccc(Cl)n1	71261592	SMUCDOCTYSKXDR-UHFFFAOYSA-N	142.545	0.943	0	40	ACAB	
CNC(=O)[C@H](N)c1ccccc1F	77269407	NDOQRYFFVIVWJF-MRVPVSSYSA-N	182.198	0.572	0	40	ACAB	
CN(C)[C@H]1CCCN(CC(=O)O)C1	79419698	SBZVIOXVYMSUOF-QMMMGPOBSA-N	186.255	0.097	0	40	ACAB	
c1cc(-n2cncn2)ccn1	82615649	PHARMFIHNVNKHX-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	
C[C@@H](C(=O)O)[C@@H](O)C(F)(F)F	84332316	TUPUVOWVISMVGN-PWNYCUMCSA-N	172.102	0.630	0	40	ACAB	
COc1ccc2c(c1)[C@](N)(CO)CC2	86244781	GUAYLJOEXPZAJS-LLVKDONJSA-N	193.246	0.788	0	40	ACAB	
COP(=O)(OC)C1CC(O)C1	96509183	OZTQJVMKIKZTDV-UHFFFAOYSA-N	180.140	0.996	0	40	ACAB	
O[C@H]1CCC[C@@H]1N1CC1	96526886	IBLAAEXXSHCIPZ-BQBZGAKWSA-N	127.187	0.215	0	40	ACAB	
COCCN1C[C@H]2CNC[C@@H](C2)C1	103710721	DUQFKKAXAPVNPV-NXEZZACHSA-N	184.283	0.174	0	40	ACAB	
CCCCOB=O	195768672	IEFORYAKGBSZCQ-UHFFFAOYSA-N	99.926	0.768	0	40	ACAB	
C[C@H]1COc2c(C=O)cnn2C1	212239680	NZKLSKMPDHHGDG-ZCFIWIBFSA-N	166.180	0.724	0	40	ACAB	
C[C@@H]1CNCC2(CCCC2)N1	212959706	YGBLPCAAJVBKQS-MRVPVSSYSA-N	154.257	0.881	0	40	ACAB	
COC(=O)[C@@]12CC[C@@H](CC(=O)N1)C2	225802516	YREWDFATJGPKHR-RCOVLWMOSA-N	183.207	0.218	0	40	ACAB	
CCc1nc(C(C)=O)c(C(=O)O)[nH]1	238329204	UAAOBFARBAOOTB-UHFFFAOYSA-N	182.179	0.873	0	40	ACAB	
O=C1N[S@@](=O)Nc2sccc21	257198327	ZCLYHVPITYKERB-LLVKDONJSA-N	188.233	0.482	0	40	ACAB	
NC(=O)N1OC2CCC1CC2	630412214	OVHUMEPLKMWLIX-UHFFFAOYSA-N	156.185	0.624	0	40	ACAB	
CCCn1cc(N)c(C(=O)NCC)n1	685936641	MZCVDCPKGPWPOK-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	
Cc1nc2ccccn2c(=O)c1N	1201808	WBHKXRIOKZBAAJ-UHFFFAOYSA-N	175.191	0.585	0	40	ACAB	in-vitro
Nc1cc(Cl)nc(=O)[nH]1	1750762	XGKXWYFBNZLIHA-UHFFFAOYSA-N	145.549	0.006	0	40	ACAB	in-vitro
NC(=O)c1cnn(-c2ccccc2)n1	5517086	UFDGZTMECBCNGA-UHFFFAOYSA-N	188.190	0.366	0	40	ACAB	
Cc1cc(=O)[nH]c2c(S)nnn12	8300522	WHWFIXCSNGTXSD-UHFFFAOYSA-N	182.208	0.015	0	40	ACAB	
NS(=O)(=O)Nc1ccccc1	13488090	DEVUYWTZRXOMSI-UHFFFAOYSA-N	172.209	0.302	0	40	ACAB	in-vivo
C[C@@H]1CN(C2CC2)CC1=O	20776072	NZQACTFKFSQQDY-ZCFIWIBFSA-N	139.198	0.670	0	40	ACAB	in-vitro
OCC1=NO[C@@H]2CCC[C@H]12	24284659	JWPXWQQXJHQIEA-IYSWYEEDSA-N	141.170	0.534	0	40	ACAB	
Nc1ccccc1[C@H](O)C(=O)O	34185362	PELZSIOHTVZCEY-ZETCQYMHSA-N	167.164	0.387	0	40	ACAB	
CCCCC(CN)CN	39386037	BPCDZYHKSMRSLB-UHFFFAOYSA-N	130.235	0.710	0	40	ACAB	
COc1cccc2c1NC(=O)[C@H]2N	42063185	BMGJTVSVNIIPMF-ZETCQYMHSA-N	178.191	0.647	0	40	ACAB	
CNC1(C(=O)O)CCSCC1	42373528	YYKFHPWVZLOKOU-UHFFFAOYSA-N	175.253	0.556	0	40	ACAB	biogenic
O=C(O)c1ccc(=O)n(CC2CC2)c1	43671910	LTNQIHHZIHXCBJ-UHFFFAOYSA-N	193.202	0.957	0	40	ACAB	
OCCOCC(F)(F)C(F)F	44190622	PBDNKYROBKLKSZ-UHFFFAOYSA-N	176.109	0.896	0	40	ACAB	in-vitro
NC(=O)CCCCCC(=O)O	79007136	AZGGBVDRZUZSSW-UHFFFAOYSA-N	159.185	0.507	0	40	ACAB	
O=C(O)[C@@H]1CCCn2cnnc21	82402713	HECZGWYJYKVJJU-RXMQYKEDSA-N	167.168	0.240	0	40	ACAB	
CC[C@H]1CN(C(C)=O)CC[C@H]1N	83255377	MADRMDMNNOMONO-DTWKUNHWSA-N	170.256	0.592	0	40	ACAB	in-vitro
CC(C)(C(=O)O)[C@@H]1CCCN1	83269057	QMEPAYBCTJREDK-LURJTMIESA-N	157.213	0.849	0	40	ACAB	
COC(=O)/C=C/c1cncn1C	84817827	FKJVYIOTRBELHH-ONEGZZNKSA-N	166.180	0.606	0	40	ACAB	
CS(=O)(=O)Nc1ccc(O)cn1	88189773	IVROQDNMHCPVOU-UHFFFAOYSA-N	188.208	0.159	0	40	ACAB	in-vitro
O=Cc1cnc2c(c1)NC(=O)CS2	88189933	WNMJMALKSRJXGO-UHFFFAOYSA-N	194.215	0.938	0	40	ACAB	
OCc1cc2c(cn1)OCCC2	95347695	QXVCUSYHDODUGS-UHFFFAOYSA-N	165.192	0.899	0	40	ACAB	in-vitro
NC1(CC2CC2)CCNCC1	96029482	RGKJWJHHELMHLI-UHFFFAOYSA-N	154.257	0.867	0	40	ACAB	
O=C1O[C@H]2C=CC[C@H]1C2	100033347	TVEXGJYMHHTVKP-WDSKDSINSA-N	124.139	0.878	0	40	ACAB	in-vitro
O=C(O)c1cc(O)ns1	104098707	DJMBQQBASUEMTK-UHFFFAOYSA-N	145.139	0.547	0	40	ACAB	
NCc1cnn(C(F)(F)F)c1	217571502	ISWSQSVEDDSCDE-UHFFFAOYSA-N	165.118	0.818	0	40	ACAB	
CN1C(=O)C[C@@H]2C[C@H]1[C@H](C(=O)O)C2	225802782	SDCMXEIQUZFUBN-XVMARJQXSA-N	183.207	0.328	0	40	ACAB	
CC(C)NC(=O)OC(C)(C)C(=O)O	238150683	XTKCUXZALIUEHK-UHFFFAOYSA-N	189.211	0.984	0	40	ACAB	
CNc1ccc([C@@H]2CNCCO2)nc1	257255289	KGXMHVRATDOLEX-JTQLQIEISA-N	193.250	0.784	0	40	ACAB	
O=C1NCC(c2ccccc2)=NN1	267459	LWMREWHCHKZSDF-UHFFFAOYSA-N	175.191	0.704	0	40	ACAB	in-vitro
COc1cc(C)nc(NC(C)=O)n1	494338	BTZIZSCQVJKQAP-UHFFFAOYSA-N	181.195	0.752	0	40	ACAB	
O=C(O)C[C@H](O)CCCCCO	1563535	CXNXZUZCPHKUPN-SSDOTTSWSA-N	176.212	0.375	0	40	ACAB	
NC(=O)c1cc(Cl)nnc1Cl	1615683	NXVUUPORAZUSGG-UHFFFAOYSA-N	192.005	0.882	0	40	ACAB	in-vitro
C/C=C(/C)C(N)=O	1763171	KFTHUBZIEMOORC-ARJAWSKDSA-N	99.133	0.438	0	40	ACAB	
O[C@@H]1CC[C@@H](O)[C@H]2CC[C@@H]1S2	5014645	GCJMTGFOVFQVGL-XUTVFYLZSA-N	174.265	0.766	0	40	ACAB	
O=CC(=O)C1CC1	5133470	PHGZFKPNFFEOIR-UHFFFAOYSA-N	98.101	0.164	0	40	ACAB	
O=C(O)C[C@@H](O)c1cccc(O)c1	6092467	KHTAGVZHYUZYMF-MRVPVSSYSA-N	182.175	0.900	0	40	ACAB	endogenous,in-man
CN1N=C(CCC(=O)O)CCC1=O	19948589	IJPLDVFDWUMVRI-UHFFFAOYSA-N	184.195	0.459	0	40	ACAB	
O=C(O)c1cnn2cc[nH]c12	20439452	GQKCAIUNSIWMFC-UHFFFAOYSA-N	151.125	0.361	0	40	ACAB	
Cc1cc(C)nc(C(=O)O)n1	20442972	DMYOHBBZDMHYAE-UHFFFAOYSA-N	152.153	0.792	0	40	ACAB	
Nc1ncc(F)c(F)c1O	21981831	GBGDJDUQWKADHB-UHFFFAOYSA-N	146.096	0.648	0	40	ACAB	
Cc1nc2ccc(N)cn2n1	32189569	DFYBVPNAIURTAZ-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	in-vitro
CCCC[C@@H](O)C(=O)OC	32215682	IJQZYNRJICMGLS-ZCFIWIBFSA-N	146.186	0.711	0	40	ACAB	
CCc1ncncc1C(=O)O	32937840	BKLBLUHPBJEDLW-UHFFFAOYSA-N	152.153	0.737	0	40	ACAB	in-vitro
CC[C@H](CCN)N1CCCC1=O	35234553	LCLSXZKPBNGZCX-MRVPVSSYSA-N	170.256	0.736	0	40	ACAB	in-vitro
OCC1CCN(C2CCOCC2)CC1	40448091	CXHFFCOHKYPIRG-UHFFFAOYSA-N	199.294	0.870	0	40	ACAB	
O=C(O[C@@H]1CCCNC1)C1CC1	42769170	KLXSBCFKBWGZKO-MRVPVSSYSA-N	169.224	0.692	0	40	ACAB	
CCCOCCOC1CNC1	42769837	IMVZGRGQSYMGGB-UHFFFAOYSA-N	159.229	0.401	0	40	ACAB	
COc1ccc(CCO)c(C)n1	44382264	LFHXKLIDHQQAOA-UHFFFAOYSA-N	167.208	0.933	0	40	ACAB	
CN[C@H]1CCCN(C(C)=O)C1	53202131	XIPZWJPXKJSHHA-QMMMGPOBSA-N	156.229	0.217	0	40	ACAB	
COC(=O)[C@](C)(N)Cc1ccncc1	57489340	UXHHJAUNIUUEFK-SNVBAGLBSA-N	194.234	0.515	0	40	ACAB	
CC[C@H]1C[C@H](N)CCO1	59622668	UXZVPCXTWGZXHH-RQJHMYQMSA-N	129.203	0.903	0	40	ACAB	in-vitro
CC(=O)Nc1ccc(N)nc1	61680322	WXNBDYGICNCEQQ-UHFFFAOYSA-N	151.169	0.622	0	40	ACAB	in-vitro
Cc1cc(NC(=O)CCN)n(C)n1	72220451	ZMHZXWCSRKCCHG-UHFFFAOYSA-N	182.227	0.016	0	40	ACAB	
C[C@H](N)c1ccc(N)nc1	72225128	MVHGTVYTJVRQKK-YFKPBYRVSA-N	137.186	0.684	0	40	ACAB	
Cc1cc2nccc(C(=O)O)n2n1	82398497	RPDNYRSXVUZMTB-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
O=C(O)Cn1ccnc1C1CC1	82736590	ZHLRNLFKIMNPPB-UHFFFAOYSA-N	166.180	0.845	0	40	ACAB	
NC[C@H](O)c1cccc2c1OCC2	82871186	DAISWCUYYGBEDC-VIFPVBQESA-N	179.219	0.614	0	40	ACAB	
Nc1ccc2cc(O)[nH]c(=O)c2c1	85385242	ZPIBZRULJXPIIS-UHFFFAOYSA-N	176.175	0.816	0	40	ACAB	
CNC(=O)CC(C)(C)NC	96031500	NVLMCDULHROCJA-UHFFFAOYSA-N	144.218	0.121	0	40	ACAB	in-vitro
O=C1NC(=O)[C@@]2(C[C@@H]3CC[C@@H]2C3)N1	103612353	WXMYOZGTBIDFEA-KCRUCZTKSA-N	180.207	0.385	0	40	ACAB	
C[C@@H](N)c1cccc(N)n1	104511433	QLXUFEACGXTPSC-RXMQYKEDSA-N	137.186	0.684	0	40	ACAB	
O[C@@H]1[C@H]2[C@H]3C[C@@H]1[C@H]1C[C@@H]3[C@@H](O)[C@@H]21	104952524	SPKXYVYIEGWWOZ-ZUIZSQJWSA-N	166.220	0.240	0	40	ACAB	
O=C(O)[C@H]1CCCc2ccnn21	107329504	AZTZOVYXLBVKMO-SSDOTTSWSA-N	166.180	0.845	0	40	ACAB	
C1CCC2(CCNCC2)NC1	117127998	XLTAYZVSYHTRHI-UHFFFAOYSA-N	154.257	0.882	0	40	ACAB	
OC[C@H]1CNC[C@H]1c1ccco1	211711474	GLPRFENRPIOHIV-HTQZYQBOSA-N	167.208	0.575	0	40	ACAB	
COC(=O)[C@]1(N)C[C@]12CCCOC2	213195051	YJJAOAHABOZKOS-DTWKUNHWSA-N	185.223	0.057	0	40	ACAB	
NC[C@H](CO)C1CCC1	215026917	GRJHMWTZZXNXDB-SSDOTTSWSA-N	129.203	0.354	0	40	ACAB	
O[C@H]1CC(F)(F)C[C@@H]1O	238723630	RQJNPJXCMOLSSC-IMJSIDKUSA-N	138.113	0.137	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@H]1[C@@H]2N	256051015	HJUZIIQQYJQZGQ-OOJXKGFFSA-N	169.224	0.533	0	40	ACAB	
Cn1ncc2c1C[C@H](C(=N)N)CCC2	575424530	MEOXTUAALIUKSK-SSDOTTSWSA-N	192.266	0.851	0	40	ACAB	
Cc1nc(-c2n[nH]c(C)n2)n[nH]1	121187	NQXJMLFCHKPLMF-UHFFFAOYSA-N	164.172	0.207	0	40	ACAB	
Cc1cccn2c(=O)[nH]nc12	1696464	CLVCCQWNBPZASC-UHFFFAOYSA-N	149.153	0.331	0	40	ACAB	
CN(CCO)C(=O)Cc1ccccc1	3064212	PWWHTAFTALYTRT-UHFFFAOYSA-N	193.246	0.680	0	40	ACAB	
CC(=O)O[C@H]1CCCN(C)C1	5521516	CTVJTRDKSBQDGV-QMMMGPOBSA-N	157.213	0.644	0	40	ACAB	
NCc1ccc(O)c(N)c1	8251255	UELKFKHSJHAFIP-UHFFFAOYSA-N	138.170	0.433	0	40	ACAB	
C1CCC2(C1)COCCN2	11950284	BEAXLFRGOMHRHG-UHFFFAOYSA-N	141.214	0.919	0	40	ACAB	in-vitro
NCCCNC(=O)C1CCC1	19489037	QSSCOPFAVXABOS-UHFFFAOYSA-N	156.229	0.252	0	40	ACAB	in-vitro
CC(=O)Nc1ccncc1N	20357581	NAAZXRDKBDXLMS-UHFFFAOYSA-N	151.169	0.622	0	40	ACAB	in-vitro
COc1cccc([C@H](O)CN)c1OC	21949539	XZVQQUOJVHRFOX-MRVPVSSYSA-N	197.234	0.696	0	40	ACAB	
COC(=O)C12C3C4C1C1C2C3C41Cl	22115285	PBYHSMBLPMUVLX-UHFFFAOYSA-N	196.633	0.889	0	40	ACAB	
Cc1cc(NN)cc(C)n1	26460138	TWGPPTZEAGTBRS-UHFFFAOYSA-N	137.186	0.984	0	40	ACAB	
O[C@H]1CCC[C@H]1N1CCOCC1	26894006	BDLQQULXCVFFIX-BDAKNGLRSA-N	171.240	0.232	0	40	ACAB	
C=CC(=O)OCCN1CCOCC1	31319453	HWNIMFWVBMOWHI-UHFFFAOYSA-N	185.223	0.048	0	40	ACAB	
CCCN(C)CCN	37097917	MEZKKZTWNNWYBQ-UHFFFAOYSA-N	116.208	0.287	0	40	ACAB	
CC(C)OC(=O)c1cc[nH]n1	39057745	CBQRTLFASQYWAJ-UHFFFAOYSA-N	154.169	0.975	0	40	ACAB	in-vitro
O=C1CCN2CCOC[C@H]2C1	39136744	WLCSDSAYSPJYMD-SSDOTTSWSA-N	155.197	0.050	0	40	ACAB	
CN1C[C@@H]2CCC[C@H](C1)C2N	47845175	KHQIMHCQMINGFA-JVHMLUBASA-N	154.257	0.675	0	40	ACAB	
CN(C)C[C@H]1CCCN1CCO	61646225	NGVTVTFBWSSNAC-SECBINFHSA-N	172.272	0.005	0	40	ACAB	
O=C1N=N[C@H]2C=NC=C[C@H]12	71785228	NQYUOIWVPHQJNT-WHFBIAKZSA-N	135.126	0.562	0	40	ACAB	
Cc1cncc(NN)c1	72230825	DBYQBIXNSUAWJE-UHFFFAOYSA-N	123.159	0.676	0	40	ACAB	
N=C(N)c1c(O)cccc1F	83119895	BVEZKUUQSMLOKA-UHFFFAOYSA-N	154.144	0.815	0	40	ACAB	
CCOc1cc(CN)ncn1	98214032	IXWKGCVXPXFBTG-UHFFFAOYSA-N	153.185	0.334	0	40	ACAB	
Nc1nc(Cl)ncc1O	115888881	VNMOXVXRYNMFCI-UHFFFAOYSA-N	145.549	0.418	0	40	ACAB	in-vitro
Cn1nnc(-c2cccc(O)c2)n1	116710588	HNKNITPIISXRIV-UHFFFAOYSA-N	176.179	0.583	0	40	ACAB	
OCCNC(=S)Nc1ccncc1	138855157	FSCRAVUNVHZNIG-UHFFFAOYSA-N	197.263	0.360	0	40	ACAB	
O=C1CC[C@](C(=O)O)(C(F)(F)F)N1	197028719	CPZQLLRWZKMQBY-YFKPBYRVSA-N	197.112	0.282	0	40	ACAB	
CC(C)C1(COCC(=O)O)COC1	216123113	ILTLOGOWVDRCOS-UHFFFAOYSA-N	188.223	0.760	0	40	ACAB	
COC(=O)C1=CCCCN1C	217466043	SDFYNDBNXXMRNI-UHFFFAOYSA-N	155.197	0.769	0	40	ACAB	
COCC[C@@H]1C[C@@H](C)OC1=O	575424227	XKKMRGBDVTTWES-RNFRBKRXSA-N	158.197	0.975	0	40	ACAB	
O[C@@H]1CC[C@@H]1NCc1ccccn1	585297576	GXCSHIJOMJADFT-VHSXEESVSA-N	178.235	0.695	0	40	ACAB	
CN(c1cnccn1)[C@@H]1CC[C@@H]1O	585298341	UJZHJDKIZZZYFF-SFYZADRCSA-N	179.223	0.436	0	40	ACAB	
O[C@H]1CCN(c2ncncc2F)C1	675008441	YWDHXVCAIPZFHK-LURJTMIESA-N	183.186	0.187	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](N)C(F)(F)C1	953033957	PMYSWJYBAWXQEL-PHDIDXHHSA-N	193.193	0.922	0	40	ACAB	
Cn1c[n+](C)c2ccccc2c1=O	245942	ITVLGHOLJMKVRR-UHFFFAOYSA-N	175.211	0.363	0	40	ACAB	
O=C1NC(=S)N[C@H]1c1ccccc1	1507229	CCYQZZAKDLYLFP-ZETCQYMHSA-N	192.243	0.732	0	40	ACAB	
COC[C@@H](C)OC[C@@H](C)O	2008100	WGYZMNBUZFHYRX-RNFRBKRXSA-N	148.202	0.419	0	40	ACAB	
CO[C@H](C)CO[C@@H](C)CO	2009598	CUDYYMUUJHLCGZ-NKWVEPMBSA-N	148.202	0.419	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@H]2CCC[C@H](C2)N1	2579345	QRAVQKXXNYVRHI-RNJXMRFFSA-N	169.224	0.992	0	40	ACAB	
Nc1nnn(Cc2ccccc2)n1	3230980	SYWWVUJXAAINHI-UHFFFAOYSA-N	175.195	0.304	0	40	ACAB	in-vitro
CC(=O)N1CCSC1=O	3896997	SFOSMNUQKPZHHC-UHFFFAOYSA-N	145.183	0.702	0	40	ACAB	
COC(=O)c1cc(N)c(N)cc1OC	5141133	SUSCULWPEGQASI-UHFFFAOYSA-N	196.206	0.646	0	40	ACAB	
C[C@@H]1OC(=O)N[C@@H]1C	6031702	DXRZFYKVFKAPCE-DMTCNVIQSA-N	115.132	0.503	0	40	ACAB	in-vitro
Nc1nn2nnnc2c2ccccc12	17063210	YJIJBAZOBFQSPK-UHFFFAOYSA-N	186.178	0.255	0	40	ACAB	
c1n[nH]cc1C1CCNCC1	20080838	PXQUZLDSPUWIHH-UHFFFAOYSA-N	151.213	0.877	0	40	ACAB	in-vitro
NC[C@@H]1COC2(CCCC2)O1	20264028	ZOLMPZZVRYBREN-SSDOTTSWSA-N	157.213	0.631	0	40	ACAB	in-vitro
C[C@H]1CN(C2CC2)CC1=O	20776075	NZQACTFKFSQQDY-LURJTMIESA-N	139.198	0.670	0	40	ACAB	in-vitro
CC(=O)c1cc[nH]c1C(=O)O	26441406	WCSSDJWBBJZBDG-UHFFFAOYSA-N	153.137	0.916	0	40	ACAB	
COC(=O)[C@H]1C[C@H](C)CC1=O	26895533	PMNNPLSKWIHMAT-WDSKDSINSA-N	156.181	0.775	0	40	ACAB	
C[C@@H]1Oc2cccc(N)c2NC1=O	31947300	IZKPTNINVYYROO-YFKPBYRVSA-N	178.191	0.988	0	40	ACAB	
C[C@@](N)(CN)Cc1ccccc1	34321053	GESDOWMVVXJZGL-JTQLQIEISA-N	164.252	0.905	0	40	ACAB	
NCC1(O)CCSCC1	38526303	MDACFHKAMLKPSK-UHFFFAOYSA-N	147.243	0.203	0	40	ACAB	in-vitro
O=c1[nH]c2cccnc2s1	39134854	HXNDHWLIFLZUKR-UHFFFAOYSA-N	152.178	0.985	0	40	ACAB	
Clc1cncc(OC2CNC2)n1	42770137	DTCFSDYPCMEIAP-UHFFFAOYSA-N	185.614	0.481	0	40	ACAB	in-vitro
CC(C)Oc1cc(C(=O)O)nn1C	45929910	SHNLRXMBWHFFHI-UHFFFAOYSA-N	184.195	0.906	0	40	ACAB	
CNCc1ccc(OC)nn1	51523725	AXNWSEUPMZVCJZ-UHFFFAOYSA-N	153.185	0.205	0	40	ACAB	
NCc1nnc(S)n1C1CC1	57218714	OUWXYTANRQTXTO-UHFFFAOYSA-N	170.241	0.360	0	40	ACAB	in-vitro
Cc1ccc([C@@H]2OC(N)=NC2=O)cc1	62152642	UXAHUCMLMOPBKG-QMMMGPOBSA-N	190.202	0.908	0	40	ACAB	in-vitro
O=C(O)CNCCC(F)(F)F	63100146	KCQRFKWRWFPJPB-UHFFFAOYSA-N	171.118	0.613	0	40	ACAB	
C1CC(O[C@H]2CCOC2)CCN1	69606712	XPPIANJSURIDNT-VIFPVBQESA-N	171.240	0.544	0	40	ACAB	in-vitro
c1cnc([C@H]2CCCN2)nc1	70947353	ZSWGTTPYUUGGDI-SSDOTTSWSA-N	149.197	0.901	0	40	ACAB	
CN1CCN(C2CCC(=O)CC2)CC1	71256927	NAOHDHPUKPYRAO-UHFFFAOYSA-N	196.294	0.746	0	40	ACAB	
CN(C)C(=O)NC1CC1	82255543	CWDXSDLAJBBUSO-UHFFFAOYSA-N	128.175	0.420	0	40	ACAB	
C[C@H](CO)CSCCO	85138665	FCYBBCGIQPEFBH-ZCFIWIBFSA-N	150.243	0.340	0	40	ACAB	
O=C(O)c1cnc(-n2ccnc2)nc1	95642151	KNVOSTJUXHQLBJ-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
Cc1ccn2ncc(N)c2n1	95922575	QPQOXTBREASKDM-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CC(=O)Cn1cnc(C(=O)O)c1	96517344	QXLABXAPDZKNMO-UHFFFAOYSA-N	168.152	0.170	0	40	ACAB	
c1ccn(-c2n[nH]c3c2CNC3)c1	96528290	ZHKWVWLDQIFLMV-UHFFFAOYSA-N	174.207	0.804	0	40	ACAB	
C[C@@H]1CCN(C)C(=O)[C@@H]1CN	217544397	SXOHBDSYPJAUSG-RNFRBKRXSA-N	156.229	0.060	0	40	ACAB	
CCCn1ccc([C@H](O)CCO)n1	252508147	XEJDPQQBEFGJCL-SECBINFHSA-N	184.239	0.709	0	40	ACAB	
CCn1nnnc1-c1cc(N)ccn1	685938414	RAVAPNUJMPAJCI-UHFFFAOYSA-N	190.210	0.337	0	40	ACAB	
c1cnc(SC2=NCCCN2)cn1	1565520546	YXBPNVCTZKYGDB-UHFFFAOYSA-N	194.263	0.918	0	40	ACAB	
CCn1ccn(C2CC2)c(=O)c1=O	1776001174	CCPVDJCCTNDOIU-UHFFFAOYSA-N	180.207	0.365	0	40	ACAB	
O=C1NC(=O)c2c(O)cccc21	1596248	XXYNZSATHOXXBJ-UHFFFAOYSA-N	163.132	0.276	0	40	ACAB	in-vitro
C[C@H](O)C(=O)Oc1ccccc1	1698261	VJKGUHZEQQUQNR-ZETCQYMHSA-N	166.176	0.973	0	40	ACAB	
CC(C)[C@@H]1CC(=O)N[C@@H]1C(=O)O	1736067	WFQXXZJFCIOVCE-FSPLSTOPSA-N	171.196	0.232	0	40	ACAB	
C/C(=C/C(=O)O)CC(=O)O	4278207	WKRBKYFIJPGYQC-RQOWECAXSA-N	144.126	0.492	0	40	ACAB	
CSc1nc(N)nc2[nH]c(C)nc12	4430599	DGNGCHDQCOSKLS-UHFFFAOYSA-N	195.251	0.965	0	40	ACAB	
NNC(=S)N[C@H]1C=CCCC1	5373764	NYERIILAIOHSQK-LURJTMIESA-N	171.269	0.433	0	40	ACAB	
CNCC(C)(C)CNC	5950820	JXRIGNBVDJINOQ-UHFFFAOYSA-N	130.235	0.451	0	40	ACAB	in-vitro
CNc1ccc[n+]([O-])c1	5996613	DMQAMMVBLOOPLE-UHFFFAOYSA-N	124.143	0.362	0	40	ACAB	
Cc1[nH]c(N)nc(=S)c1N	6232615	PMMBEEJWQYHVNO-UHFFFAOYSA-N	156.214	0.612	0	40	ACAB	
C[C@H](N)C(=O)NCc1cccnc1	11805430	IKIVQZDQGMUJMN-ZETCQYMHSA-N	179.223	0.045	0	40	ACAB	
N[C@H](C(=O)O)c1cccc(C(=O)O)c1	13347206	REEQCKHBOMHDKN-ZETCQYMHSA-N	195.174	0.469	0	40	ACAB	biogenic,in-vitro
CC[C@@H](O)[C@H](C)C(=O)OC	14491094	DPSANHWICFQPHY-NTSWFWBYSA-N	146.186	0.566	0	40	ACAB	in-vitro
Cc1cc(CN2CCOCC2)[nH]n1	19419559	FWSVXLAQDWUTBY-UHFFFAOYSA-N	181.239	0.550	0	40	ACAB	
CC[C@@H](C)NCCCNC	19737014	DTFURJXCALEPFG-MRVPVSSYSA-N	144.262	0.984	0	40	ACAB	
CC[C@@H](C(=O)O)N1CCN(C)CC1	22122561	PXEAKXXKLRWSAI-QMMMGPOBSA-N	186.255	0.097	0	40	ACAB	
NCCCCCCN1CCNCC1	22462560	VAHXGEZNOJGTGS-UHFFFAOYSA-N	185.315	0.411	0	40	ACAB	
Cc1cc(=O)n2nccc2[nH]1	32938006	HZSTVWBHDTTXEW-UHFFFAOYSA-N	149.153	0.331	0	40	ACAB	in-vitro
CC[C@@H](CN)c1c[nH]cn1	34075440	ZZGGVEFCEXALSN-LURJTMIESA-N	139.202	0.862	0	40	ACAB	
Cn1ncc2c1CCC(=O)C2	34234718	MROQHXYFRGTYHP-UHFFFAOYSA-N	150.181	0.478	0	40	ACAB	
COCC[C@H]1CCOC1=O	34253227	LMGMJSPRCREGSD-LURJTMIESA-N	144.170	0.586	0	40	ACAB	
COC(=O)CN(C)[C@@H]1CCSC1	37175333	IYNRJSWZESYWNA-SSDOTTSWSA-N	189.280	0.597	0	40	ACAB	in-vitro
NC(=O)c1ccc(N)c(F)c1	38861414	JMDBAKRZXJPWOJ-UHFFFAOYSA-N	154.144	0.507	0	40	ACAB	
Nc1nnc([C@H]2CCOC2)s1	48627999	KDBWQQVBYCWRJV-BYPYZUCNSA-N	171.225	0.624	0	40	ACAB	in-vitro
CN1CCCNCCC1	49663027	FBMOOJFGIWOUJA-UHFFFAOYSA-N	128.219	0.302	0	40	ACAB	
COC1C[C@@H]2CC[C@H](C1)N2	54956898	GPCOICWXCKOIEM-DHBOJHSNSA-N	141.214	0.916	0	40	ACAB	
O=P(O)(O)Cc1cccnc1	66100187	QDDHHQXANXQQAY-UHFFFAOYSA-N	173.108	0.759	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=O)c1cc(N)n[nH]1	70646784	HUMOQIAVBVABQT-RXMQYKEDSA-N	182.227	0.520	0	40	ACAB	
Cc1ccn(C/C=C/C(=O)O)n1	70685024	PFFITFSTMGNGEM-NSCUHMNNSA-N	166.180	0.832	0	40	ACAB	
NC(=O)[C@]1(c2ccccn2)CCCN1	72344020	SJFPXCIDBJJHOE-SNVBAGLBSA-N	191.234	0.146	0	40	ACAB	
CCCc1nnsc1CN	83339666	SZLGVYWPUBHYKW-UHFFFAOYSA-N	157.242	0.949	0	40	ACAB	
COC(=O)c1ccc2c(n1)CCN2	89212390	RPWACHCCTRVMFV-UHFFFAOYSA-N	178.191	0.836	0	40	ACAB	
OCc1c(F)ccnc1F	95830362	BDGKPGWHROUPGL-UHFFFAOYSA-N	145.108	0.852	0	40	ACAB	
CCn1ncc(N)c1N	95924255	AZRJNIGLRLARGF-UHFFFAOYSA-N	126.163	0.067	0	40	ACAB	
CCOC(=O)c1c(C)[nH]oc1=O	103701199	QLNYORXNSOZGSD-UHFFFAOYSA-N	171.152	0.453	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2C[C@@H](O)[C@@H]1C2	118096585	QSRVENCBHBYUQC-FKSUSPILSA-N	170.208	0.566	0	40	ACAB	
COC(=O)CCc1ccnnc1	168418232	DICCZUDBOFCJJW-UHFFFAOYSA-N	166.180	0.582	0	40	ACAB	
COC(=O)[C@H]1CCNC(C)(C)C1	215525943	OHRJLBSZEZWTNR-ZETCQYMHSA-N	171.240	0.938	0	40	ACAB	
O=C1C[C@H]2CC[C@](C(=O)O)(C2)N1	225802348	FCSBELVJJXXUEM-SVGQVSJJSA-N	169.180	0.130	0	40	ACAB	
C[C@@H](F)C1(CN)COC1	257854209	SVJJZIVUSHECMP-RXMQYKEDSA-N	133.166	0.320	0	40	ACAB	
O[C@H]1CCO[C@]2(CCCNC2)C1	409435307	UBZYDEJCBSJNIC-DTWKUNHWSA-N	171.240	0.280	0	40	ACAB	
N[C@@H]1C[C@H]2CCC[C@H]1O2	575440770	BLVCIOGTIHMNNF-FSDSQADBSA-N	127.187	0.655	0	40	ACAB	
CC(=O)N1CCC(F)(C(=O)O)CC1	606301395	SODXWKVGOIPOTN-UHFFFAOYSA-N	189.186	0.422	0	40	ACAB	
Nc1ccc2nccnc2c1N	378411	WSXWWSVHGUNCAF-UHFFFAOYSA-N	160.180	0.794	0	40	ACAB	
Cn1c(N)nc(C(F)(F)F)cc1=O	1396771	HILJAKYDYCKBTC-UHFFFAOYSA-N	193.128	0.381	0	40	ACAB	
CCC(C)(C)NC(N)=O	1680024	OVUWGANMOQIFHZ-UHFFFAOYSA-N	130.191	0.843	0	40	ACAB	
C[C@@H](CCF)[C@H](N)C(=O)O	1743346	OWFHUNKSJOHTHB-WHFBIAKZSA-N	149.165	0.394	0	40	ACAB	
NNc1ccc(N2CCCCC2)nn1	2585643	ZUTZIMYUEFESGE-UHFFFAOYSA-N	193.254	0.753	0	40	ACAB	in-vitro
CCc1c(C)nc2nnnn2c1O	16161184	VHCMMFJEKGZFCJ-UHFFFAOYSA-N	179.183	0.096	0	40	ACAB	
CC(C)(C)C(=O)N[C@H]1CCCNC1	19386681	LIWLHRSKINQNMI-QMMMGPOBSA-N	184.283	0.901	0	40	ACAB	in-vitro
CNC(=O)CNc1cccc(F)c1	20051134	OTPYJXNOMGWTMG-UHFFFAOYSA-N	182.198	0.984	0	40	ACAB	in-vitro
CCOC(=O)c1cn2c(n1)NCCC2	34478386	QLUHDKGNAMXJOV-UHFFFAOYSA-N	195.222	0.875	0	40	ACAB	in-vitro
NCC(=O)c1cccs1	34679630	CDRVJDMCHHVZIM-UHFFFAOYSA-N	141.195	0.890	0	40	ACAB	in-vitro
COCCc1cc(N)on1	34960932	OZBIEWBJDXIVAN-UHFFFAOYSA-N	142.158	0.446	0	40	ACAB	in-vitro
CO[C@@H]1CCCC[C@@H]1NCC(N)=O	37183980	QRBKOPDLEIHDJB-JGVFFNPUSA-N	186.255	0.019	0	40	ACAB	
NC(=O)[C@@H](N)C1CCCCC1	37460180	RHXCIZLMUVKMGE-ZETCQYMHSA-N	156.229	0.379	0	40	ACAB	
O=C(O)c1ccnc(NCCCO)c1	42783956	FWYOTGNTHMHGFK-UHFFFAOYSA-N	196.206	0.574	0	40	ACAB	
CCOC(=O)c1cc2c([nH]1)CNCC2	59217732	MMPCEQUSDNZYMA-UHFFFAOYSA-N	194.234	0.837	0	40	ACAB	
C[C@H](O)C[C@@H]1CCOC1	59234477	KAWCTSSAHVLUPB-BQBZGAKWSA-N	130.187	0.794	0	40	ACAB	in-vitro
CN(C)[C@H](CO)c1ccncc1	70453188	VQWWECNFYNLJBP-SECBINFHSA-N	166.224	0.677	0	40	ACAB	
Cc1noc([C@@]2(C)CCCN2)n1	70652811	FLQDPJXNOIAVFY-MRVPVSSYSA-N	167.212	0.977	0	40	ACAB	
CN(N)CC(=O)OCc1ccccc1	72482048	MINBDNRKQVHNBK-UHFFFAOYSA-N	194.234	0.535	0	40	ACAB	
CN[C@H](C(=O)O)[C@@H]1CCCOC1	76599706	BUNYRWSPRBVDLW-RQJHMYQMSA-N	173.212	0.086	0	40	ACAB	
N[C@@H](C(=O)O)[C@@H](O)Cc1ccccc1	76636337	CMGJFSCKGIKDJV-DTWKUNHWSA-N	195.218	0.002	0	40	ACAB	in-vitro
CCOC(=O)c1ccnc(CO)c1	78215056	YIVOAWVPVKOQSL-UHFFFAOYSA-N	181.191	0.751	0	40	ACAB	in-vitro
CC(C)(O)CCC(=O)O	78749270	PQJUMPXLDAZULJ-UHFFFAOYSA-N	132.159	0.622	0	40	ACAB	in-vitro
CCS(=O)(=O)[C@@H](C)C(C)=O	81907153	QASMULZAWYJJEY-LURJTMIESA-N	164.226	0.399	0	40	ACAB	
Nc1ccc(-n2ccc(=O)cc2)nc1	95829015	MDRDGQPUBWFLIR-UHFFFAOYSA-N	187.202	0.815	0	40	ACAB	in-vitro
NCCN1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1	100650789	JYBOLLMJVUEENF-UTINFBMNSA-N	182.267	0.054	0	40	ACAB	
Cc1nocc1C(N)=O	104637986	AVSLCGYMISJJBT-UHFFFAOYSA-N	126.115	0.082	0	40	ACAB	
CCCCC[C@]1(O)CCNC[C@@H]1O	204699502	SMRLJSQFKPKDNY-UWVGGRQHSA-N	187.283	0.652	0	40	ACAB	
OCc1ccc(O)nc1Cl	238726718	VJMMHIGZXPVQKZ-UHFFFAOYSA-N	159.572	0.933	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@H]1[C@@H]2O	238852820	HGAOPEUSALYBOV-DBRKOABJSA-N	127.187	0.105	0	40	ACAB	
C[C@H]1CC[C@@]12CNCCO2	307552814	DGAVQGREXXTVNM-JGVFFNPUSA-N	141.214	0.775	0	40	ACAB	
NNc1ncc(Cl)cc1C(=O)O	606260308	KFRRGWFGSDHZLY-UHFFFAOYSA-N	187.586	0.719	0	40	ACAB	
CNn1cnc2ccccc2c1=O	141091	JKSIQISCRSIACR-UHFFFAOYSA-N	175.191	0.570	0	40	ACAB	
CNc1nc2ccccc2n(C)c1=O	1382197	JGCGVUYBZWRIHO-UHFFFAOYSA-N	189.218	0.975	0	40	ACAB	
CN(Cc1ccccc1)C(=N)NN	1723328	IAMWIRZHUAYUCW-UHFFFAOYSA-N	178.239	0.516	0	40	ACAB	
Nc1nc(N)c2cc(C=O)ccc2n1	1872285	DGBLFFZFXKTSMW-UHFFFAOYSA-N	188.190	0.607	0	40	ACAB	
CC1(C)OC[C@@H](CCCO)O1	2048735	BSLDYXOPGSOQGZ-SSDOTTSWSA-N	160.213	0.910	0	40	ACAB	
N[C@H](CCO)c1ccoc1	2530217	IGZRLZWXPXGSRR-SSDOTTSWSA-N	141.170	0.662	0	40	ACAB	
S=C1CCCN1	4276948	IMWUREPEYPRYOR-UHFFFAOYSA-N	101.174	0.697	0	40	ACAB	in-vitro
CCC[C@H](F)[C@H](N)C(=O)O	4334533	HUPVCGRDUVJYEN-WHFBIAKZSA-N	149.165	0.537	0	40	ACAB	
O=C1Cc2ccccc2[C@@H](C(=O)O)O1	5048058	RBBLWNKYEYFMDS-VIFPVBQESA-N	192.170	0.912	0	40	ACAB	
O=C(NCCCO)c1cccc(F)c1	6224947	BEIFCYRNPPWGJO-UHFFFAOYSA-N	197.209	0.938	0	40	ACAB	
C[C@@H](N)c1nc(-c2ccncc2)n[nH]1	13564838	SGRQMGZSICUJLG-ZCFIWIBFSA-N	189.222	0.886	0	40	ACAB	
Fc1ccn2ncnc2c1	18559957	FARTXWDRAXYBNL-UHFFFAOYSA-N	137.117	0.868	0	40	ACAB	
Cc1nn(C)c2c1C[C@@H](N)CN2	19408127	KAIJJBGBXLAITA-ZCFIWIBFSA-N	166.228	0.024	0	40	ACAB	
CC(C)N1CCN(C(=O)C2CC2)CC1	32751461	OARKNVRLIOOPCK-UHFFFAOYSA-N	196.294	0.949	0	40	ACAB	
CCc1nc(C)c(C)c(=O)[nH]1	34251135	LRIAWIAWLOSNPS-UHFFFAOYSA-N	152.197	0.949	0	40	ACAB	
Nc1cc(C=O)ccc1O	36225078	LMGGPKYAWHDOLR-UHFFFAOYSA-N	137.138	0.787	0	40	ACAB	in-vitro
C[C@H]1CN(C(=O)NC2CC2)C[C@H](C)O1	36393492	ZYYKTRYCJQTMAN-YUMQZZPRSA-N	198.266	0.968	0	40	ACAB	
CC[C@H](N)C(=O)N1CCCC1	36870990	LSMYTQPMEHMSCJ-ZETCQYMHSA-N	156.229	0.346	0	40	ACAB	
Cc1cc(=O)[nH]c(-c2cnn(C)c2)n1	37409066	ZCFYHLSIKNXHBR-UHFFFAOYSA-N	190.206	0.479	0	40	ACAB	
Cc1nc2nonc2nc1C	39113393	WVNQOIVVCCIIJR-UHFFFAOYSA-N	150.141	0.630	0	40	ACAB	
CN(C)C1(CO)CCOCC1	39927557	UBIHDYNCGKCSNZ-UHFFFAOYSA-N	159.229	0.090	0	40	ACAB	
O[C@H]1CN[C@H](C2CC2)C1	69970658	WQMQMQILRPCGGI-RQJHMYQMSA-N	127.187	0.119	0	40	ACAB	in-vitro
Cc1nc([C@@H](N)[C@@H]2CCCO2)no1	70453713	RDHRZNSMRZRJJO-BQBZGAKWSA-N	183.211	0.557	0	40	ACAB	
COc1cc(N)cc(OC)n1	71606925	AJSGJCSWZUHDJB-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	
NCc1cc(=O)c2ccccc2[nH]1	77255394	UAXWFGJUBIDUNN-UHFFFAOYSA-N	174.203	0.987	0	40	ACAB	
CN1CCC[C@@H]2CNCC[C@@H]21	78210761	KAWCNZLKKVCXSN-BDAKNGLRSA-N	154.257	0.690	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CCCC[C@@H]1CN	83825529	MMZFVMGKNMIQMM-HTQZYQBOSA-N	171.240	0.925	0	40	ACAB	
O=C(c1cnc(Cl)cn1)N1CCC1	90624582	WIFSSWYPPHSSIV-UHFFFAOYSA-N	197.625	0.976	0	40	ACAB	
CC(C)CN1C[C@@H]2CON[C@@H]2C1	96054677	HMOHEDLKZLBLQH-RKDXNWHRSA-N	170.256	0.478	0	40	ACAB	
COC1CC2(CNC2)C1	96509267	KLOVQWYQYLKOSU-UHFFFAOYSA-N	127.187	0.385	0	40	ACAB	
C[C@H]1C[C@H](S(C)(=O)=O)C[C@@H]1CN	96532651	NYQGIXRNKGEZOA-RNJXMRFFSA-N	191.296	0.404	0	40	ACAB	
Cc1n[nH]c(=O)n1C[C@H]1CCCO1	103210401	ZDOWCNYOGNZOGV-SSDOTTSWSA-N	183.211	0.059	0	40	ACAB	
O=C(O)c1cc(O)cc(O)n1	103600641	XLVJKDXPBUHZLA-UHFFFAOYSA-N	155.109	0.191	0	40	ACAB	in-vitro
C[C@H](NN)c1ccc[nH]1	104558893	ZYNHAVHOHNPACO-YFKPBYRVSA-N	125.175	0.539	0	40	ACAB	
Cn1cc(N)c(Cl)n1	104600194	JIDICTVNYOIKDK-UHFFFAOYSA-N	131.566	0.656	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)CNCC(=O)O	113737427	UVININLYSAHIFI-UHFFFAOYSA-N	189.211	0.002	0	40	ACAB	
O=C1COC[C@H]2C[C@H]12	224738187	VPHHXXHZFKDQOU-UHNVWZDZSA-N	112.128	0.222	0	40	ACAB	
CC[C@@]1(C)C[C@@]12C(=O)N=CNC2=O	256050043	CKLZAMPGGBRSTO-QMMMGPOBSA-N	180.207	0.478	0	40	ACAB	
c1c(OC2COC2)nnc2c1CCC2	585652050	KJBWGXMFQRQVOX-UHFFFAOYSA-N	192.218	0.743	0	40	ACAB	
COc1cn(C)nc1[C@@H](C)O	669367823	QWYHXGOOTHWTHU-RXMQYKEDSA-N	156.185	0.482	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@H](O)O1	675082756	FDODOPJTGLKKMD-ZCFIWIBFSA-N	189.211	0.877	0	40	ACAB	
Nc1cc2cccnc2nc1C(=O)O	1083802091	ACGPQPMACQVVQU-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
O=c1nc(-c2ccco2)sc(=O)[nH]1	1766908	QBLTVSLHHZFXGR-UHFFFAOYSA-N	196.187	0.452	0	40	ACAB	
COc1ccc(O)c(CO)c1	2561245	KCONKOTZXAFSAY-UHFFFAOYSA-N	154.165	0.893	0	40	ACAB	in-vitro
N[C@H](C(=O)O)c1ccncc1	4202358	BPTCAQMPNJVACB-LURJTMIESA-N	152.153	0.166	0	40	ACAB	
O=C(O)[C@H]1C=CC=C[C@@H]1C(=O)O	4962653	OYUWHGGWLCJJNP-WDSKDSINSA-N	168.148	0.514	0	40	ACAB	in-vitro
CC(=O)C[C@@]1(C)OC[C@H](CO)O1	5378026	YJWHBQVFNVTVMM-YUMQZZPRSA-N	174.196	0.089	0	40	ACAB	
COc1ccc2c(c1)[C@H](O)[C@@H](N)C2	8699401	ALKVTRIGZBTZEE-UWVGGRQHSA-N	179.219	0.612	0	40	ACAB	
CCN[C@@H]1CCN(C(C)=O)C1	12359906	GILRDSYIJNXDLB-MRVPVSSYSA-N	156.229	0.217	0	40	ACAB	in-vitro
C[C@H]1C[C@H](CO)C[C@H](CN)C1	13152088	OCRWQOBBCGSFAT-HLTSFMKQSA-N	157.257	0.990	0	40	ACAB	
C1C[C@@H]2Cc3nnsc3[C@H]1N2	19014504	JEUXPVGPWHTGGM-UHNVWZDZSA-N	167.237	0.887	0	40	ACAB	
C1SCN2CSCN1C2	19320373	QONNIIYEKXIRRL-UHFFFAOYSA-N	162.283	0.872	0	40	ACAB	
Nc1nc(C(F)F)n[nH]1	19485644	AEQYPFRFKQHBER-UHFFFAOYSA-N	134.089	0.325	0	40	ACAB	in-vitro
CN(C)CCCC(=N)N	19514344	IPGXJXHUXGPVFD-UHFFFAOYSA-N	129.207	0.264	0	40	ACAB	in-vitro
O=C(C1CC1)N1CCC[C@H](CO)C1	19780945	YAEKDGNZUQBZDY-QMMMGPOBSA-N	183.251	0.627	0	40	ACAB	
O=C1NCCC1(F)F	39094819	BDHHIGBFEDVNDX-UHFFFAOYSA-N	121.086	0.142	0	40	ACAB	
CN1Cc2ccn(C)c2C1=O	39095043	LRDKLXQTEYALST-UHFFFAOYSA-N	150.181	0.611	0	40	ACAB	
COC(=O)CS[C@@H]1CCNC1	51784118	RDORTHXTYOIINF-ZCFIWIBFSA-N	175.253	0.255	0	40	ACAB	
COC[C@@]1(C)C[C@H]1C(=O)O	53199849	YELWCRMHWBRNHR-CAHLUQPWSA-N	144.170	0.744	0	40	ACAB	
Cc1nn(C)c(C)c1CN(C)CCN	54416844	BIQMKAGRFGRNHE-UHFFFAOYSA-N	196.298	0.427	0	40	ACAB	
C[C@@H]1CCNCCN1C	62566225	GIMAROBSJRYMIO-SSDOTTSWSA-N	128.219	0.300	0	40	ACAB	
C[C@@H]1[C@H](C(=O)O)CCN1C	78749499	FBSOOQHWDCAIRW-PHDIDXHHSA-N	143.186	0.411	0	40	ACAB	in-vitro
CCOC(=O)N1C[C@H]2CNC[C@@H]2C1	85282906	KTBMEKRSICOQBG-HTQZYQBOSA-N	184.239	0.294	0	40	ACAB	
COCCCNCc1ccn(C)n1	112337581	NZXHFAZIRXQWRM-UHFFFAOYSA-N	183.255	0.546	0	40	ACAB	
CCO[C@@H](C)n1ccc(N)n1	575424141	VUVXHDJAIMOYRW-LURJTMIESA-N	155.201	1.020	0	40	ACAB	
Cc1nc(CN(C)[C@H]2CC[C@@H]2O)no1	585297856	LDXFRBKECSQWBO-YUMQZZPRSA-N	197.238	0.333	0	40	ACAB	
CCOC(=O)[C@]1(C)CCC(=O)CO1	606302266	AAZSAVAVVZVNRC-VIFPVBQESA-N	186.207	0.688	0	40	ACAB	
O=C(O)Cc1cnn(C(F)F)c1	953109585	ABWBJWXXQIWPQG-UHFFFAOYSA-N	176.122	0.905	0	40	ACAB	
CSc1nnnc2[nH]cnc12	1409348	BANHUZFQXGYFSM-UHFFFAOYSA-N	167.197	0.470	0	40	ACAB	
C[C@H](O)CC[C@H](O)CCCO	1769344	VPJIDASIZYCWGX-JGVFFNPUSA-N	162.229	0.281	0	40	ACAB	
CN(C)COC(=S)S	1842781	PATSFJGHRCHJTO-UHFFFAOYSA-N	151.256	0.737	0	40	ACAB	
CS(=O)(=O)N1CCCCCC1	4036916	KESCNDOJIXKQAV-UHFFFAOYSA-N	177.269	0.822	0	40	ACAB	
O=C1CN(c2ccccc2)C(=S)N1	4321184	PQMRRAQXKWFYQN-UHFFFAOYSA-N	192.243	0.908	0	40	ACAB	
Cc1ccc(-c2nn[nH]n2)o1	4355045	STGNFTIDRYAADO-UHFFFAOYSA-N	150.141	0.768	0	40	ACAB	
Nc1cc(=O)[nH]c(C(F)(F)F)n1	11919798	RCAWEPKTQGJPBV-UHFFFAOYSA-N	179.101	0.371	0	40	ACAB	in-vitro
CCn1nc(C)cc1COCC(=O)O	12398861	PYSKRDUXVJSNGM-UHFFFAOYSA-N	198.222	0.813	0	40	ACAB	
CC(=O)N[C@H](C(=O)N(C)C)C(C)C	12852754	VFCXWADCMBDWRC-QMMMGPOBSA-N	186.255	0.235	0	40	ACAB	
Cc1cc(O)c2[nH]ncc2n1	14951177	JKOWWRNZIQCTCJ-UHFFFAOYSA-N	149.153	0.972	0	40	ACAB	in-vitro
CCOC(=O)Cc1cnc(C)[nH]c1=O	16998012	PRAINMVCYZHQED-UHFFFAOYSA-N	196.206	0.184	0	40	ACAB	
O=C(CNC1CC1)N1CCCCC1	19816636	LUCFHZQDXCXENK-UHFFFAOYSA-N	182.267	0.751	0	40	ACAB	
C[C@H](N)C(=O)C(F)(F)F	20285517	XDSRRWBHHSHTGP-REOHCLBHSA-N	141.092	0.465	0	40	ACAB	
CC[C@@H]1CCN[C@H]1C(=O)O	34199376	UGOPTYHSSLZCIG-PHDIDXHHSA-N	143.186	0.459	0	40	ACAB	
COC(=O)c1occc1CN	35222874	LKHOUCFXRXRDSA-UHFFFAOYSA-N	155.153	0.525	0	40	ACAB	in-vitro
CNC(=O)c1cc(N)ccn1	35673696	MSBIGAJBEHIRIM-UHFFFAOYSA-N	151.169	0.023	0	40	ACAB	
Cn1ccc(CCCO)n1	36644186	RVBDEQDGWJMTNW-UHFFFAOYSA-N	140.186	0.345	0	40	ACAB	
OCC12C3C4C1C1C2C3C41F	38915971	ZDTXBKWQVYSGMZ-UHFFFAOYSA-N	152.168	0.439	0	40	ACAB	
N=C(NO)c1ncccc1F	39088628	METJYNQWGHRJQF-UHFFFAOYSA-N	155.132	0.525	0	40	ACAB	
COC(=O)[C@H]1[C@H]2C=C[C@@H]2[C@@H]1C(=O)OC	45027732	BHTZSGIDPNEUGW-XAMCCFCMSA-N	196.202	0.381	0	40	ACAB	
CC[C@H](C)CS(N)(=O)=O	50350454	NKKVYYDBILPIJV-YFKPBYRVSA-N	151.231	0.321	0	40	ACAB	in-vitro
O[C@H]1CCCC[C@@H]1NC1CCNCC1	52001664	UNARILAXECBSHT-QWRGUYRKSA-N	198.310	0.632	0	40	ACAB	
C[C@H]1CNCCN1C(=O)C1CC1	54370294	HIQXIRQXQGOPIO-ZETCQYMHSA-N	168.240	0.217	0	40	ACAB	
O=C(O)CCNCc1ncccn1	54461192	ZXXQTQYMJPIUHX-UHFFFAOYSA-N	181.195	0.041	0	40	ACAB	
Cc1ccncc1NC(=O)CCN	71414034	JCQJXRPYUYVASB-UHFFFAOYSA-N	179.223	0.677	0	40	ACAB	
NNCCCc1cccnc1	75539288	OQRVCPIUDQFFFY-UHFFFAOYSA-N	151.213	0.478	0	40	ACAB	
CN[C@@H](C(=O)O)C1CCC1	76575867	YNZZWZPCUWSNKF-ZCFIWIBFSA-N	143.186	0.459	0	40	ACAB	
CCCN1CCNC(C)(C)C1=O	82476359	HIPZIUBEFVHTCB-UHFFFAOYSA-N	170.256	0.607	0	40	ACAB	in-vitro
CCn1ccc(C)c(CN)c1=O	82632880	HOMDJHVKFFGBDQ-UHFFFAOYSA-N	166.224	0.635	0	40	ACAB	
CC(=O)c1nn(C)cc1C	82837098	KJVBLCMUGHNZRT-UHFFFAOYSA-N	138.170	0.931	0	40	ACAB	
CCN(C)C(=O)c1nn(CC)cc1N	83745533	AJYGQIFVCKBSQW-UHFFFAOYSA-N	196.254	0.577	0	40	ACAB	
O=Cc1cn(C[C@@H]2CCCO2)nn1	85271647	RYDQBFKCXIUUJP-QMMMGPOBSA-N	181.195	0.270	0	40	ACAB	in-vitro
N[C@H]1CCC12CCOCC2	95835802	DJZUXFDAFKPNFI-ZETCQYMHSA-N	141.214	0.904	0	40	ACAB	
OCCN1CSCSC1	96007011	MJIYILRPIYLFPJ-UHFFFAOYSA-N	165.283	0.633	0	40	ACAB	in-vitro
O[C@@H]1OCC[C@@H]1F	98175092	OWECLWPCZDIVDL-IUYQGCFVSA-N	106.096	0.063	0	40	ACAB	
Cn1c(=O)c(N)c(O)c2ccccc21	100294921	YSMMFPKGQYGDPI-UHFFFAOYSA-N	190.202	0.826	0	40	ACAB	
C[S@@](=O)(=S)OCCCCCN	103700917	DZJITDUXOFBZBP-NSHDSACASA-N	197.325	0.423	0	40	ACAB	
OC1C2[C@H]3C4C5[C@@H]2[C@@H]5C1[C@H]43	104289216	OBPQREKYKZQVQV-ZCTRPFPNSA-N	134.178	0.345	0	40	ACAB	
CC(C)(F)CN1CCNCC1	107257656	NIXYLUMNSQCNCQ-UHFFFAOYSA-N	160.236	0.640	0	40	ACAB	
COCCN1CCN[C@@H]2CCC[C@H]21	218840652	JNJVAMNNEYJKDH-NXEZZACHSA-N	184.283	0.459	0	40	ACAB	
C[C@H](O)C(=O)N[C@@H]1CSC1(C)C	306224415	DJKZVUYEPIRJKK-NTSWFWBYSA-N	189.280	0.377	0	40	ACAB	
C[C@H](O)CCNC1CSC1	307494466	HVIQAJUYABBFKU-LURJTMIESA-N	161.270	0.462	0	40	ACAB	
Cn1ncc2c1CC[C@@H](C(N)=O)C2	575425861	YSSOMBXZTDGPJX-ZCFIWIBFSA-N	179.223	0.010	0	40	ACAB	
O=C(O)C12CC(c3cnccn3)(C1)C2	575624267	VCGICJRRMBGTGG-UHFFFAOYSA-N	190.202	0.983	0	40	ACAB	
CCOC(=O)C12CC(CO)(C1)C2	1503865109	QLSZNBHJTJDXIR-UHFFFAOYSA-N	170.208	0.712	0	40	ACAB	
C[C@@H](N)C(=O)CCCCCC(=O)O	1532844	GUAHPAJOXVYFON-SSDOTTSWSA-N	187.239	0.938	0	40	ACAB	endogenous,world
C[C@H]1CN(C[C@@H](C)N)C=N1	1574068	LJKJCHLUBRRQCM-RQJHMYQMSA-N	141.218	0.066	0	40	ACAB	
CC(C)(C)NC(=O)/C=C/C(=O)O	1685964	SATFHIXOSISRKW-SNAWJCMRSA-N	171.196	0.542	0	40	ACAB	
O=C(OCCO)c1cccnc1	2038615	OMMRNSLAFWRKOH-UHFFFAOYSA-N	167.164	0.231	0	40	ACAB	
NN1C(=O)NC2(CCCCC2)C1=O	3322127	WBQKKCPPKSUXTI-UHFFFAOYSA-N	183.211	0.115	0	40	ACAB	
CCN1OC[C@](C)(C(=O)OC)[C@@H]1C	5328530	OKWYNOWPEBJYLO-CBAPKCEASA-N	187.239	0.821	0	40	ACAB	
CN(C)c1nnc([C@@H]2CCCN2)o1	11587351	RXPUXDURLYDZLK-LURJTMIESA-N	182.227	0.560	0	40	ACAB	
C[C@H](NC(=O)CO)c1ccccc1	11638798	ARRQTQPXBFGMPQ-QMMMGPOBSA-N	179.219	0.856	0	40	ACAB	
C1CNC[C@H]2CC[C@@H](C1)O2	17892738	RZVBYFINFVLGEA-HTQZYQBOSA-N	141.214	0.917	0	40	ACAB	
Cc1cnc2nonc2n1	18562059	LIKPALZPJXZBMK-UHFFFAOYSA-N	136.114	0.321	0	40	ACAB	
Nc1nonc1N[C@H]1CCCC(=O)C1	19973996	MGJRRSPJJXOCSY-YFKPBYRVSA-N	196.210	0.575	0	40	ACAB	
COCCOc1cc[n+]([O-])c(C)c1C	34480647	DMJGXKKAVLNEJQ-UHFFFAOYSA-N	197.234	0.962	0	40	ACAB	
CNC1CCN(c2ncccn2)CC1	37469391	ADDSZQPMRRWLAL-UHFFFAOYSA-N	192.266	0.665	0	40	ACAB	in-vitro
NCCCCNCc1ccccn1	37715097	MPQPYZYPJBRNNC-UHFFFAOYSA-N	179.267	0.910	0	40	ACAB	
NC[C@H]1C=CN=N1	39363549	NFVHOMLFDUHIEV-SCSAIBSYSA-N	97.121	0.293	0	40	ACAB	
NCc1nccn1Cc1ccccn1	51004281	ZCROJPFKILGINQ-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
CSc1nccnc1CN	54378853	KGQDYVYWLJTEIC-UHFFFAOYSA-N	155.226	0.657	0	40	ACAB	
CC(C)NC(=O)[C@@H]1CCCN(C)C1	82298805	CXNLLCQUPVKEBU-SECBINFHSA-N	184.283	0.853	0	40	ACAB	
CC[C@H]1NCC[C@@H]1O	82411724	IPDNGVSSCFCHRJ-RITPCOANSA-N	115.176	0.119	0	40	ACAB	
NC(=S)c1cccnc1F	83339634	HONRHGGKKLVQLB-UHFFFAOYSA-N	156.185	0.855	0	40	ACAB	
CN1CCN(c2cnccc2N)CC1	84453435	CSRXCXCRVBXXNU-UHFFFAOYSA-N	192.266	0.416	0	40	ACAB	
C[C@H]1CC[C@H](CN)O1	88141223	QVDZSYSWFHRVRU-NTSWFWBYSA-N	115.176	0.513	0	40	ACAB	in-vitro
N[C@H]1C[C@H]2CC[C@H]1[C@H]2O	100181216	HGAOPEUSALYBOV-JWXFUTCRSA-N	127.187	0.105	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@@]1(C(=O)O)C2	100215611	WBXOONOXOHMGQW-GKROBHDKSA-N	155.197	0.589	0	40	ACAB	
O=C1[C@H]2[C@@H]3[C@H]4[C@H]2C(=O)[C@@H]2[C@@H]4C[C@H]3[C@@H]12	100487936	WTUFOKOJVXNYTJ-OBKRQJBSSA-N	174.199	0.512	0	40	ACAB	
O[C@@H]1[C@@H]2[C@H]3[C@H](O)[C@H]4[C@H]5C[C@@H]([C@@H]14)[C@@H]2[C@@H]53	100817717	RQPANVDSQXLBNR-LWCPBMRUSA-N	178.231	0.096	0	40	ACAB	
O[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1O	202169569	HNMVZUWXQLASRL-VWDOSNQTSA-N	128.171	0.138	0	40	ACAB	
NS(=O)(=O)c1ccc2oncc2c1	203787729	HYSJXGOSPJYLHM-UHFFFAOYSA-N	198.203	0.475	0	40	ACAB	
NC(=O)[C@@H]1CN[C@H](c2ccccc2)C1	213484475	LKPCOATVTXTJGN-UWVGGRQHSA-N	190.246	0.823	0	40	ACAB	
COC(=O)[C@H]1C[C@]12CCCNC2	215527142	RHURTGINJXVCQQ-APPZFPTMSA-N	169.224	0.549	0	40	ACAB	
NC(=O)CNC1Cc2ccccc2C1	9005	MNLULKBKWKTZPE-UHFFFAOYSA-N	190.246	0.229	0	40	ACAB	investigational
O=C(O)CNC(=O)Nc1ccccc1	39439	FLQZMUXFJLKXGY-UHFFFAOYSA-N	194.190	0.893	0	40	ACAB	in-vitro
O=C1C[C@H](O)[C@@H](Cc2ccccc2)N1	1584319	AFEUCARVKFDANA-ZJUUUORDSA-N	191.230	0.479	0	40	ACAB	
COc1ccccc1[C@@](C)(N)C(=O)O	3677025	LCDDAMLEUWMYQY-SNVBAGLBSA-N	195.218	0.954	0	40	ACAB	
COc1cccc2c1C(=O)O[C@H]2O	3847619	URTPDSARMPGSPA-MRVPVSSYSA-N	180.159	0.857	0	40	ACAB	biogenic,in-vitro
CNC(=O)OCCCn1cc[n+](C)c1	4671299	ILGVJUAQVYIUKP-UHFFFAOYSA-O	198.246	0.059	0	40	ACAB	
CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	18045256	WHRYLXXHLFPFNZ-YWIQKCBGSA-N	177.203	0.423	0	40	ACAB	
CN1CCN(C)C1c1ccncc1	19324204	OZJLZJAWPVLMIP-UHFFFAOYSA-N	177.251	0.957	0	40	ACAB	
N[C@H]1CCCCN1	19327299	JAKNYTQAGPEFJB-RXMQYKEDSA-N	100.165	0.045	0	40	ACAB	in-vitro
CN1CCN([C@@H]2CCCCNC2)CC1	19947689	JYVKOVOCKMCNCB-LLVKDONJSA-N	197.326	0.376	0	40	ACAB	in-vitro
Cn1cc([C@@H](N)C(F)(F)F)cn1	20476757	MPDTYUYXTQCMOL-RXMQYKEDSA-N	179.145	0.982	0	40	ACAB	in-vitro
COCC(=O)Nc1cc(N)ccc1F	21965688	KWWQZDCDLRAKGD-UHFFFAOYSA-N	198.197	0.993	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H](c2cccnc2)N1	22065415	XNFSAICMYCRAOX-BDAKNGLRSA-N	192.218	0.959	0	40	ACAB	in-vitro
CNC(=O)CCc1csc(N)n1	26423720	JFXWQGDORMNYEW-UHFFFAOYSA-N	185.252	0.404	0	40	ACAB	
O=C(O)CCNC(=O)/C=C/Cl	32627102	XJLJKBITZVQGPT-HNQUOIGGSA-N	177.587	0.330	0	40	ACAB	in-vitro
OC[C@H]1COC2(CCCC2)O1	36757599	MPXZOTDEWCLXNR-ZETCQYMHSA-N	158.197	0.664	0	40	ACAB	
COC(=O)[C@H](N)c1ccccc1F	37459806	NNBTVDCABPEXGX-MRVPVSSYSA-N	183.182	0.999	0	40	ACAB	biogenic
Cc1nc(N)nc2c1CN(C)CC2	49474124	VOMCXXHRAPYZLP-UHFFFAOYSA-N	178.239	0.355	0	40	ACAB	
C[C@H](O)c1nccn1C	70187278	RZNHHGMCDDENDY-YFKPBYRVSA-N	126.159	0.473	0	40	ACAB	in-vitro
CC[C@@]1(N)CCCOC1	70559677	ANQMEZFJJVHXTG-SSDOTTSWSA-N	129.203	0.904	0	40	ACAB	
Cc1nc2ncnn2cc1C(=O)O	72416331	IDQTXPQXPMISMH-UHFFFAOYSA-N	178.151	0.131	0	40	ACAB	
COC(=O)CCc1cncnc1	83749476	IETPBWLTYJTNJG-UHFFFAOYSA-N	166.180	0.582	0	40	ACAB	in-vitro
C[C@H]1CN(C2=NCCN2)C[C@H](C)O1	100080425	SPHOJUFJKJJFIR-YUMQZZPRSA-N	183.255	0.055	0	40	ACAB	
COC(=O)C12C3[C@@H]4C5CC([C@H]41)[C@@H]2[C@@H]53	100939010	VZNFAXUDGDVVBT-LKHMXEAQSA-N	176.215	0.917	0	40	ACAB	
C[C@@H]1CNCCN1C[C@H]1CCCO1	134850107	OLZONJQAOBYZMB-NXEZZACHSA-N	184.283	0.459	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@@H]1C(=O)C2	196551108	KXQJZHQSNZGYQM-BBVRLYRLSA-N	168.192	0.775	0	40	ACAB	
O=[S@@]1Cc2cn[nH]c2C1	242687754	UUXZHVAMANDAPE-SECBINFHSA-N	142.183	0.172	0	40	ACAB	
CC(C)Oc1nn(C)cc1CO	256054096	UXHPUBWUHXAERZ-UHFFFAOYSA-N	170.212	0.700	0	40	ACAB	
O=C1NCCn2nc(C3CCC3)cc21	685937829	VGFOHAPVMCJVCR-UHFFFAOYSA-N	191.234	0.894	0	40	ACAB	
Cn1nnc(-c2ccccc2N)n1	414528	AARSOULZHCSWKN-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
N[C@@H](C(=O)O)c1ccoc1	967486	PGRLXLPRSSHTCN-RXMQYKEDSA-N	141.126	0.364	0	40	ACAB	
CC[C@H]1CCC[C@@H](C(=O)O)N1	5086402	IWJYOFZIEHAKSL-BQBZGAKWSA-N	157.213	0.992	0	40	ACAB	
C[C@@H](CSCCO)SCCO	5515622	CHXNAPONCKOVJP-ZETCQYMHSA-N	196.337	0.826	0	40	ACAB	
COC/C=C/COC	6385258	RXNMLQHZBCJMBA-ONEGZZNKSA-N	116.160	0.835	0	40	ACAB	
O=C(O)CNCc1cccnc1	13281566	FCJPXSDDZZUPQJ-UHFFFAOYSA-N	166.180	0.256	0	40	ACAB	in-vitro
Cc1ccnc(NC(=O)CCN)c1	19844182	VLHXVSOWEKZTPW-UHFFFAOYSA-N	179.223	0.677	0	40	ACAB	
O=c1[nH]ncc2ncccc12	20984836	DHLCTHXZKHGREA-UHFFFAOYSA-N	147.137	0.318	0	40	ACAB	in-vitro
CCCCCNC(=N)NN	21992757	MZEJHDCUHDWXSE-UHFFFAOYSA-N	144.222	0.164	0	40	ACAB	
O=C(O)CSC[C@H]1CCCO1	22176576	MJLXXYLWKORWTN-ZCFIWIBFSA-N	176.237	0.983	0	40	ACAB	in-vitro
CCc1cc(CO)no1	26547721	FTWTWOICXAENQE-UHFFFAOYSA-N	127.143	0.729	0	40	ACAB	in-vitro
NC(=O)c1ccns1	32156594	RNSKZDUUNLMFJL-UHFFFAOYSA-N	128.156	0.242	0	40	ACAB	
CC(=O)c1cnc(N)nc1	34299888	UYVRMDUESKFUJX-UHFFFAOYSA-N	137.142	0.261	0	40	ACAB	in-vitro
NCc1cn2cc(F)ccc2n1	36243578	HFPOJHNMBWPIPA-UHFFFAOYSA-N	165.171	0.932	0	40	ACAB	in-vitro
CO[C@H]1CCCC[C@H]1NCC(=O)O	37251113	KDJGKZQHINAHKY-SFYZADRCSA-N	187.239	0.618	0	40	ACAB	
CCc1nc(C)cc(N)n1	39053301	MKKZJLALSXXPJP-UHFFFAOYSA-N	137.186	0.930	0	40	ACAB	
O=C1NCc2cc(F)c(O)cc21	39128089	XDCZVYFOCSBMCW-UHFFFAOYSA-N	167.139	0.775	0	40	ACAB	in-vitro
CN(C)CC1CCN(CCO)CC1	42396055	HPPPXEADGWLFME-UHFFFAOYSA-N	186.299	0.252	0	40	ACAB	
Nc1nc2cc(N)c(N)cc2[nH]1	45820776	WISYLWSACZOHJQ-UHFFFAOYSA-N	163.184	0.310	0	40	ACAB	
C=CC(=O)N1CC[C@@H](CO)C1	51885598	XETQKJFYJWBAHY-SSDOTTSWSA-N	155.197	0.013	0	40	ACAB	
N[C@@H]1CCN(c2ncccc2F)C1	54701039	JYGCHOOXGOBFDS-SSDOTTSWSA-N	181.214	0.758	0	40	ACAB	in-vitro
C[C@H](N)c1cn[nH]c1	54741683	RPDQDVLOUJVEEX-BYPYZUCNSA-N	111.148	0.429	0	40	ACAB	in-vitro
Cc1c[n+](C)cn1C	60011297	CDIWYWUGTVLWJM-UHFFFAOYSA-N	111.168	0.158	0	40	ACAB	
CN1CC[C@H](c2cc(CCO)[nH]n2)C1	72381207	RVRLHNGALSSDAY-QMMMGPOBSA-N	195.266	0.364	0	40	ACAB	
Cc1n[nH]c(CN(C)C(=O)C2CC2)n1	80521475	UPRQAORRHLEWGE-UHFFFAOYSA-N	194.238	0.482	0	40	ACAB	
OC1(C(F)F)CC2(CNC2)C1	82164455	YWJDHGDISFCLSH-UHFFFAOYSA-N	163.167	0.366	0	40	ACAB	
NC[C@H]1CCCOCC1	82411111	RCQSKZVJELDYPC-ZETCQYMHSA-N	129.203	0.762	0	40	ACAB	in-vitro
NCc1cn(Cc2cccnc2)cn1	82530137	UPCQBZHFBCDPJX-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
NCc1ccc([C@H]2CNC(=O)C2)cc1	82883186	XTWCAPGGKKRMHU-SNVBAGLBSA-N	190.246	0.749	0	40	ACAB	
Oc1nc2ncnn2c2ccccc12	84308746	PGJUGOCQNDOJAF-UHFFFAOYSA-N	186.174	0.983	0	40	ACAB	
COc1cc(N)cnn1	84312344	RMXQTKHPBXYBAP-UHFFFAOYSA-N	125.131	0.067	0	40	ACAB	
COC(=O)[C@H]1CCC(C)(C)NC1	95643204	ZSZCHXGCKWYCSB-ZETCQYMHSA-N	171.240	0.938	0	40	ACAB	
COC(=O)c1ccc(O)c(N)n1	95830742	IRLQTWZTXCLRAK-UHFFFAOYSA-N	168.152	0.156	0	40	ACAB	
CC1(C)[C@@H](N)C[C@H]1CN	95923680	NYPNUOOFRNXFCT-WDSKDSINSA-N	128.219	0.319	0	40	ACAB	
CO[C@@H]1CO[C@@]2(CCNC2)C1	96219936	AXROCBPZTIBPCS-YUMQZZPRSA-N	157.213	0.154	0	40	ACAB	
CC[C@@H]([C@H](O)C1CC1)S(C)(=O)=O	96519524	OFBCIXKKEMSHRX-JGVFFNPUSA-N	192.280	0.581	0	40	ACAB	
Cn1cc(-c2cc(N)n(C)n2)cn1	98096579	MYHOKZNUHFIUGM-UHFFFAOYSA-N	177.211	0.403	0	40	ACAB	in-vitro
O=C1CC[C@@H]2O[C@@H]12	100491123	FDSYWIWRUBJSDE-WHFBIAKZSA-N	98.101	0.117	0	40	ACAB	in-vitro
CC1=N[S@@](C)(=O)=c2ccccc2=N1	104197708	LDYUFDMXAIAHNY-ZDUSSCGKSA-N	194.259	0.818	0	40	ACAB	
CNC(=O)NC[C@H](O)c1ccccc1	105982493	CSKONNXSUJUWMR-VIFPVBQESA-N	194.234	0.649	0	40	ACAB	
COC(=O)C1([C@@H]2CCCNC2)CC1	107345688	VJOQKZVTOHMFOC-MRVPVSSYSA-N	183.251	0.939	0	40	ACAB	
Cc1nn2c(c1C(=O)O)OCC2	108367583	SWQZWGLSUHVBAG-UHFFFAOYSA-N	168.152	0.282	0	40	ACAB	
C[C@@H](O)[C@@H](O)Cc1ccc(O)cc1	113141784	IVLIIEDCXYKJLC-XCBNKYQSSA-N	182.219	0.676	0	40	ACAB	biogenic,in-vitro
CNC(=O)C1C[C@H]2CC[C@H](C1)C2O	217601124	SVMNVUFSJWHRLQ-PZYMCFGQSA-N	183.251	0.530	0	40	ACAB	
C[C@H]1C[C@H](CO)c2cnn(C)c2N1	225812738	VKOHPTCOTGYEIE-NKWVEPMBSA-N	181.239	0.700	0	40	ACAB	
COc1cc(C)n(CCN)c(=O)c1	231564286	MDRIUZJPWMISLW-UHFFFAOYSA-N	182.223	0.124	0	40	ACAB	
Nc1cc2c(cc1F)NC(=O)C2	238622729	BEYZEMBXTSMOEC-UHFFFAOYSA-N	166.155	0.903	0	40	ACAB	
CN1C(=O)[C@H](N)[C@@]1(C)c1ccncc1	256051091	HQVLNVUSYNQIMR-WCBMZHEXSA-N	191.234	0.096	0	40	ACAB	
O[C@@H]1C[C@@H]2CC[C@H](C1)C21OCCO1	306480259	FPZARQSEVWGCES-BRPSZJMVSA-N	184.235	0.910	0	40	ACAB	
Cc1noc([C@H]2C[C@@H](F)CN2)n1	307059427	MPCPLUYCUPHVMZ-PHDIDXHHSA-N	171.175	0.751	0	40	ACAB	
O=C(N1CCCC1)N1CC1	329788162	VEUGCWFDXXTORP-UHFFFAOYSA-N	140.186	0.518	0	40	ACAB	
O=C(N[C@@H]1CC[C@H]1O)c1ccccn1	335486652	JLGCSWRIZXKSAQ-VXNVDRBHSA-N	192.218	0.335	0	40	ACAB	
Cc1nccn1[C@H]1CC[C@@H]1O	585298789	HYQUQFJXLFQETH-YUMQZZPRSA-N	152.197	0.887	0	40	ACAB	
COC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	389776	MYYLMIDEMAPSGH-BQBZGAKWSA-N	184.191	0.826	0	40	ACAB	
O=C1C[C@H]2C=CC[C@@H]2O1	391837	RYBPGUMSFWGGLP-RITPCOANSA-N	124.139	0.878	0	40	ACAB	
NC(=O)NCc1ccc(C(=O)O)cc1	4207136	UZGDNWPABVDRGA-UHFFFAOYSA-N	194.190	0.553	0	40	ACAB	in-vitro
Cc1c(O)nc(S)nc1C(=O)O	8619330	RNDWFLIKTUJLCH-UHFFFAOYSA-N	186.192	0.478	0	40	ACAB	
N[C@H]1Cc2ccc(F)cc2[C@@H]1O	8699395	YEYGYDHGDIVDQK-IUCAKERBSA-N	167.183	0.743	0	40	ACAB	
O=C(O)c1cnc2n1CCC2	16124671	GDAOCGTXUVDBOC-UHFFFAOYSA-N	152.153	0.528	0	40	ACAB	
CC(=O)c1[nH]cnc1C(=O)NC(C)C	16575443	MLNYYEXTBKPTFS-UHFFFAOYSA-N	195.222	0.751	0	40	ACAB	
CCCC[C@H](O)C(=O)OC	32215685	IJQZYNRJICMGLS-LURJTMIESA-N	146.186	0.711	0	40	ACAB	
C1C[C@H]2CN(C1)CCN2	34477124	NYPUYWSDUIENGC-ZETCQYMHSA-N	126.203	0.054	0	40	ACAB	
N[C@H]1CCN(C2CCOCC2)C1	36319879	ZFQDRISFVOYKQU-QMMMGPOBSA-N	170.256	0.198	0	40	ACAB	
O=c1[nH]c(C2CC2)nc2c1CNCC2	38579741	LVVSOZODIUAJBK-UHFFFAOYSA-N	191.234	0.293	0	40	ACAB	
CN1CCC[C@@H](CO)CC1	57354215	UAWKLTPGTRJWOI-MRVPVSSYSA-N	143.230	0.711	0	40	ACAB	
COC(=O)c1cc(C)cc(=O)[nH]1	68675283	NYUABOLLRLJEDP-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
Cn1cc([C@@H]2OCC[C@H]2CN)cn1	79248156	BSDDZDZDSASPHS-IONNQARKSA-N	181.239	0.456	0	40	ACAB	
NCC(=O)NCc1ccc(Cl)nc1	79421532	BHXQHXWHNRDJNC-UHFFFAOYSA-N	199.641	0.310	0	40	ACAB	
O=Cc1ccc2c(c1)C(=O)NC2	82046867	CLDCSOQPDZYABK-UHFFFAOYSA-N	161.160	0.743	0	40	ACAB	
CSCC[C@@H](O)CN	82917284	VRKZLONDSNHQRN-RXMQYKEDSA-N	135.232	0.059	0	40	ACAB	
CCCn1cc(C=O)nn1	85271984	RVYPXKJNPYRZLH-UHFFFAOYSA-N	139.158	0.501	0	40	ACAB	in-vitro
O=C(O)c1cc2cccnn2n1	95707669	MBNHKOIUMZSIDB-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	in-vitro
CCS(=O)(=O)[C@H](C)[C@H](C)O	96519439	HPXLVIUMHYROMG-NTSWFWBYSA-N	166.242	0.190	0	40	ACAB	
OCC1([C@H](O)C2CCC2)CC1	96527227	YXOKWHYBCKBKDV-MRVPVSSYSA-N	156.225	0.920	0	40	ACAB	
NC1C[C@H]2[C@H](C1)C2(F)F	103611030	SZCZPSZRXWBDBG-WHFBIAKZSA-N	133.141	0.989	0	40	ACAB	
O=C1CC(=O)C12CCOCC2	104677802	ODRKWEAZLVDHNM-UHFFFAOYSA-N	154.165	0.325	0	40	ACAB	in-vitro
O=C(O)Cc1nc2ccccn2n1	107313708	AXPBUDCSJGWTAJ-UHFFFAOYSA-N	177.163	0.356	0	40	ACAB	
OC[C@@H]1Cc2cc(F)ccc2CN1	107342026	HOBXJDYDGFFAPV-JTQLQIEISA-N	181.210	0.832	0	40	ACAB	
COC(=O)[C@@H](C)[C@H]1CCOC1	215535141	TVXUSAHBXVRWEH-BQBZGAKWSA-N	158.197	0.832	0	40	ACAB	
COC(=O)[C@H](C)[C@H]1CCOC1	215535185	TVXUSAHBXVRWEH-RQJHMYQMSA-N	158.197	0.832	0	40	ACAB	
Cc1nnc2ccc(C(=O)O)nn12	238523468	IOGXNIKUMZPZSQ-UHFFFAOYSA-N	178.151	0.131	0	40	ACAB	
OC/C=C/C=C/[C@@H](CO)C/C=C/CO	253395687	CDGVZVYABIRILP-ZGHXPOPCSA-N	198.262	0.638	0	40	ACAB	biogenic,in-vitro
Cc1nc(N)c(C(=O)O)cc1F	575440743	YFUDNGWYTXZMQB-UHFFFAOYSA-N	170.143	0.810	0	40	ACAB	
CC[C@H](C)[C@@H](NC(N)=O)C(=O)O	405338	AXURSAQTBIXUTE-CRCLSJGQSA-N	174.200	0.154	0	40	ACAB	endogenous,in-vitro
Cc1nc2c(n1O)CCc1nonc1-2	500050	SVNCARWKLAEMKR-UHFFFAOYSA-N	192.178	0.577	0	40	ACAB	
COCC(=O)NCc1ccncc1	1017016	AJRXNELAZILPKQ-UHFFFAOYSA-N	180.207	0.344	0	40	ACAB	
O=C1NC[C@@H]2CCC[C@H]1C2	1653152	FQGRBOKULBNSIK-RQJHMYQMSA-N	139.198	0.923	0	40	ACAB	
CCNCC(=O)NC(C)(C)C	3287185	OHRURHOMMYAULE-UHFFFAOYSA-N	158.245	0.511	0	40	ACAB	in-vitro
Nc1cc(N)c(C=O)cc1C=O	3845039	LELGUVBHBRZDJH-UHFFFAOYSA-N	164.164	0.476	0	40	ACAB	
Cc1cc[n+]([O-])cc1C(=O)O	3847498	SMQYLNRRXBBILH-UHFFFAOYSA-N	153.137	0.327	0	40	ACAB	
Cc1ncncc1O	14982946	WPXHBJUNZGWFJD-UHFFFAOYSA-N	110.116	0.491	0	40	ACAB	
C[C@@]1(C(=O)O)C[C@@H]1F	34348314	QQPAMTHUZUGCJI-WVZVXSGGSA-N	118.107	0.819	0	40	ACAB	
C=CC(=O)N[C@H](C)CN1CCOCC1	37002694	FWEDDGSFMZIIEE-SECBINFHSA-N	198.266	0.009	0	40	ACAB	
CN(CCN)C[C@H]1CCCO1	37267980	WITWIBORFDYHHP-MRVPVSSYSA-N	158.245	0.056	0	40	ACAB	in-vitro
COCCCN[C@@H](C)COC	37753649	PXDBZKQRXRQHOP-QMMMGPOBSA-N	161.245	0.647	0	40	ACAB	
OC[C@@H]1CCCCN1c1ncccn1	40414732	OQSRLEYHPCRRSB-VIFPVBQESA-N	193.250	0.828	0	40	ACAB	
O=c1[nH]cnn2cc(Cl)cc12	43828334	JGCFLHOSBGDGHT-UHFFFAOYSA-N	169.571	0.676	0	40	ACAB	
O[C@H]1CCCN(CC2CC2)C1	50103541	RJYPMXYTIMWTAO-VIFPVBQESA-N	155.241	0.853	0	40	ACAB	
COC(=O)[C@@H](C)c1cnccn1	69048925	CDDUYOBBAAAKMU-LURJTMIESA-N	166.180	0.753	0	40	ACAB	in-vitro
COc1cccc2c1C(=O)NC2	80443275	JHEBWQWNBLZBSG-UHFFFAOYSA-N	163.176	0.939	0	40	ACAB	
C=CC(=O)N1C[C@@H]2CC[C@H](C1)O2	85540806	KJXPLGAYZUQLMZ-OCAPTIKFSA-N	167.208	0.562	0	40	ACAB	
C[C@H](N)c1n[nH]c(Cn2cccn2)n1	95534662	ODWOMKOCKAVBJE-LURJTMIESA-N	192.226	0.069	0	40	ACAB	
Cn1c(CCO)n[nH]c1=S	95883497	CPGYYARFNDZAOA-UHFFFAOYSA-N	159.214	0.012	0	40	ACAB	in-vitro
COC(=O)c1c[nH]c2n[nH]cc2c1=O	95932334	OJKHZTKVJVYZFX-UHFFFAOYSA-N	193.162	0.038	0	40	ACAB	in-vitro
C1COCC2(CSC2)N1	96028366	HWUOLNZXEPXFAQ-UHFFFAOYSA-N	145.227	0.092	0	40	ACAB	
C1CC(n2nnc3c2CCNC3)C1	96509814	MRYSVOOQOZVNHV-UHFFFAOYSA-N	178.239	0.649	0	40	ACAB	
Cc1ccn2c(=O)cc(O)nc2c1	96592383	VDZFJXXJFXMJJO-UHFFFAOYSA-N	176.175	0.709	0	40	ACAB	
CN1C[C@H]2CC[C@H](C1)N2	100005238	OQMSHITZFTVBHN-RNFRBKRXSA-N	126.203	0.052	0	40	ACAB	
C[C@H](C(=O)O)n1cc(CF)nn1	225808650	PESLNPGGRPUUGF-SCSAIBSYSA-N	173.147	0.393	0	40	ACAB	
CNC[C@@H]1CC[C@@H]1F	257829326	IVXPVOQQNHJVSP-WDSKDSINSA-N	117.167	0.954	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@@H](O)C[C@@H](C1)N2	265540968	WYGVLWZTSKDIMA-WKALFLHCSA-N	199.250	0.051	0	40	ACAB	
CNC(=O)[C@H](NC(C)=O)C(C)(C)C	1389532	QVSDVIJQXZTBCC-ZETCQYMHSA-N	186.255	0.283	0	40	ACAB	
Cc1cnc(N)c(S(=O)(=O)O)c1	1605427	IZTQUUCDYJXKMH-UHFFFAOYSA-N	188.208	0.219	0	40	ACAB	
O=C1CCCS(=O)(=O)CCC1	1621722	PVNJHJLDXZOLSF-UHFFFAOYSA-N	176.237	0.544	0	40	ACAB	
NC(=O)NCC(=O)Nc1ccccc1	1638358	VQRFLAGOGOYOAB-UHFFFAOYSA-N	193.206	0.293	0	40	ACAB	
CCNC(=O)OCCN(C)C	1677379	VZPHPJVFGJXNIZ-UHFFFAOYSA-N	160.217	0.294	0	40	ACAB	
CC(C)[C@@H](C)[C@H](N)C(=O)O	1707291	VFEDCKXLINRKLV-RITPCOANSA-N	145.202	0.690	0	40	ACAB	in-vitro
O=c1oc2cccc[n+]2s1	2504676	BRVLNNNCVSZJIP-UHFFFAOYSA-N	154.170	0.440	0	40	ACAB	
Cc1cc(C)n(Cn2cc(N)cn2)n1	2535129	NGYOLWNPNGNEAL-UHFFFAOYSA-N	191.238	0.784	0	40	ACAB	
Cn1cc(C(N)=S)cn1	2546143	MLGZBUBUZQWWEQ-UHFFFAOYSA-N	141.199	0.054	0	40	ACAB	in-vitro
N[C@H](CC(=O)O)C1CCCC1	2586194	SPOIBOUMGDWHCR-SSDOTTSWSA-N	157.213	0.979	0	40	ACAB	
CCC1(CC)C(=O)NCCNC1=O	4972496	DMXGDHINDUZNDJ-UHFFFAOYSA-N	184.239	0.039	0	40	ACAB	
CC[C@](C)(O)CN	11755848	LHYVEOGDJNQNEW-YFKPBYRVSA-N	103.165	0.106	0	40	ACAB	in-vitro
CCc1cnc(N)nc1N	12344009	FBWGRMITXCRRGD-UHFFFAOYSA-N	138.174	0.203	0	40	ACAB	
CCn1nccc1COCCC(=O)O	12398866	ZSWQDVAMDXXVRF-UHFFFAOYSA-N	198.222	0.894	0	40	ACAB	
N[C@H]1C=CC[C@H](C(=O)O)C1	13491557	QOUDZMWPQSGONB-WDSKDSINSA-N	141.170	0.365	0	40	ACAB	
CC(C)[C@H](O)C(F)(F)C(=O)O	17485921	RPDGATXUWOOFSA-BYPYZUCNSA-N	168.139	0.723	0	40	ACAB	in-vitro
CCNC(=O)[C@H]1CCCNC1	19410798	GLKMZNSNCZDAGC-ZETCQYMHSA-N	156.229	0.122	0	40	ACAB	in-vitro
O=C(O)CSc1cccnn1	26420247	CSROZUPCZJTLSR-UHFFFAOYSA-N	170.193	0.653	0	40	ACAB	
Nc1cc(Cl)n[nH]c1=O	30678129	YCDHHCBUUAGKAL-UHFFFAOYSA-N	145.549	0.006	0	40	ACAB	in-vitro
Cc1nnc(N2CCNCC2)s1	31978339	AXYOQFCCRRADTR-UHFFFAOYSA-N	184.268	0.256	0	40	ACAB	
Cc1nccn1CCN1CC[C@@H](N)C1	50244023	BWBQLWXCVLFEIU-SNVBAGLBSA-N	194.282	0.225	0	40	ACAB	
CC(C)NC(=O)C[C@H]1CCCNC1	54290445	OYBWMWQHXBOWRD-SECBINFHSA-N	184.283	0.901	0	40	ACAB	
CC[C@H]1C[C@@H](C)C(=O)N1	60162012	ATOHDTBQPJZGGA-RITPCOANSA-N	127.187	0.921	0	40	ACAB	in-vitro
CN(C)C(=O)c1n[nH]c(Cl)n1	63772478	ZZKWOTPFBLRTOC-UHFFFAOYSA-N	174.591	0.160	0	40	ACAB	
CC[C@H](N)C[C@@H](C)CO	71790810	SBJSMWHMOBKEDA-RQJHMYQMSA-N	131.219	0.742	0	40	ACAB	in-vitro
C[C@H](N)c1nocc1C(=O)O	72208394	YZZKJHBZSNMNPF-VKHMYHEASA-N	156.141	0.393	0	40	ACAB	
CNc1ccc(CCO)cn1	72225118	MDHDIWQFAQSQMI-UHFFFAOYSA-N	152.197	0.658	0	40	ACAB	
CN1CC[C@H](N)C1(C)C	82411196	XKXMIYMWONOXEY-LURJTMIESA-N	128.219	0.428	0	40	ACAB	
CC(=O)N[C@H](CC(=O)O)C(C)C	82502728	HGNURKCTRTYYHD-SSDOTTSWSA-N	173.212	0.622	0	40	ACAB	
COc1cc(N)cc(CO)c1	83137574	LBQVGJBNCBRABM-UHFFFAOYSA-N	153.181	0.770	0	40	ACAB	in-vitro
CCC1=NC(=O)C2(CCNCC2)N1	95483704	JUWGQFYHBAAZLQ-UHFFFAOYSA-N	181.239	0.047	0	40	ACAB	
CCOC(=O)c1cnn(CC)c1O	95883566	ZBZBRVVSIBSZLM-UHFFFAOYSA-N	184.195	0.785	0	40	ACAB	
NC(=O)c1noc2ccccc12	95930850	KORMEWQCUWNSMF-UHFFFAOYSA-N	162.148	0.927	0	40	ACAB	
Cc1nc([C@H](C)O)no1	96300631	ZKMLNFVUVVWVCD-VKHMYHEASA-N	128.131	0.431	0	40	ACAB	in-vitro
COCCOc1cc(C(=O)O)on1	96529602	HRVLNHUHXXSDIT-UHFFFAOYSA-N	187.151	0.398	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2C[C@H]1CC[C@H]2O	100396989	FSQSHXLJRFYYMV-OOJXKGFFSA-N	170.208	0.868	0	40	ACAB	in-vitro
CC1[C@@H]2CNC[C@@H]12	100648870	NAWPASPYZIMBSX-WDSKDSINSA-N	97.161	0.472	0	40	ACAB	
CC(=O)O[C@H]1[C@@H](O)[C@@H]2CC[C@@H]1C2	102772376	MSCBGXHSESXOII-LURQLKTLSA-N	170.208	0.709	0	40	ACAB	
C[C@H]1CNc2nn(C)c(O)c2C1	110751759	XUXKVBPOABFTCV-RXMQYKEDSA-N	167.212	0.730	0	40	ACAB	
COc1ncc(O)c(C)n1	118074044	BLVFGGNBDAPBQF-UHFFFAOYSA-N	140.142	0.499	0	40	ACAB	
COC(=O)c1coc(CCN)c1	217703410	GMBRRAUEMOITBV-UHFFFAOYSA-N	169.180	0.567	0	40	ACAB	
Oc1cnc(F)nc1	217995894	IGGYUTVDIMQTGM-UHFFFAOYSA-N	114.079	0.321	0	40	ACAB	in-vitro
CC(C)C[C@H]1CNCC2(COC2)N1	306145445	FPVAIACKWIOPJZ-VIFPVBQESA-N	184.283	0.363	0	40	ACAB	
O[C@@H]1CC[C@@H]1F	575447719	NRJPDTSRPYWKAA-IUYQGCFVSA-N	90.097	0.479	0	40	ACAB	
Cn1cc2ncc(C(=O)O)cc2n1	953058754	IFUDPPYMTQXNJP-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
O[C@@H]1CC[C@H]1Nc1ncncc1F	1776008102	YQCVPOCEBAYXHL-RNFRBKRXSA-N	183.186	0.551	0	40	ACAB	
OCCC1CC2(COC2)C1	1848351658	LRBGBIZAMSJOHB-UHFFFAOYSA-N	142.198	0.795	0	40	ACAB	
O=C(O)COc1ccc(C(=O)O)cc1	156005	LABJFIBQJFPXHZ-UHFFFAOYSA-N	196.158	0.848	0	40	ACAB	in-vitro
COc1cc(C(N)=O)cc(Cl)n1	166630	AULGGCDKJQDSQY-UHFFFAOYSA-N	186.598	0.843	0	40	ACAB	
CC[C@H](CC(N)=O)OC	334420	IKVXNKHIFTYIPU-RXMQYKEDSA-N	131.175	0.287	0	40	ACAB	
COCCOC(=O)CCC(C)=O	1597128	YBNZECRQZMMBOB-UHFFFAOYSA-N	174.196	0.545	0	40	ACAB	
CCSC1=NCCN1	1605496	CSYAQCWITOMLMK-UHFFFAOYSA-N	130.216	0.699	0	40	ACAB	
CCOC(=O)CC(=O)C(OC)OC	1692329	YKFZUZNJSXYIOR-UHFFFAOYSA-N	190.195	0.128	0	40	ACAB	
CC[C@@H]1S[C@@H](C)C(=O)NC1=O	1751596	BKYQVICWYFBILE-WHFBIAKZSA-N	173.237	0.543	0	40	ACAB	
Cc1cc(C)n(Cn2ccc(N)n2)n1	2535111	NGEKDFBVZGYBAC-UHFFFAOYSA-N	191.238	0.784	0	40	ACAB	
CCOCCOCC(=O)O	3650898	LVLQKFRSMSHJIE-UHFFFAOYSA-N	148.158	0.124	0	40	ACAB	in-vitro
C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)O	5671891	CSKLNJOBXITXRM-IMTBSYHQSA-N	195.218	0.908	0	40	ACAB	
CC(=O)[C@H](C)CN(C)C	6036515	SDABKFFSTRDBBD-ZCFIWIBFSA-N	129.203	0.773	0	40	ACAB	
CNC[C@@H](C)OCCCOC	14628649	SMDYZCOYLAQLDD-MRVPVSSYSA-N	161.245	0.647	0	40	ACAB	
CC1(C)[C@@H](O)O[C@@H](O)C1(C)C	15869092	JYWHYWCFYNRFPE-OLQVQODUSA-N	160.213	0.706	0	40	ACAB	
COC(=O)/C=C\C=C\C(=O)OC	16999432	PXYBXMZVYNWQAM-CIIODKQPSA-N	170.164	0.445	0	40	ACAB	
COC[C@H]1CCC[C@H]1N	19090374	VZBHNURRLOHCAS-RNFRBKRXSA-N	129.203	0.760	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCCN1c1cnccn1	19258336	IQKQAXJPKITSCC-SSDOTTSWSA-N	193.206	0.530	0	40	ACAB	
CNCCCSC	20083799	BGZYZJSBQPNKKC-UHFFFAOYSA-N	119.233	0.959	0	40	ACAB	in-vitro
Sc1nnc(-c2ccn[nH]2)o1	26548506	BNIQNWQGRQCWSX-UHFFFAOYSA-N	168.181	0.748	0	40	ACAB	
COCC(=O)N1CCC[C@H](C)C1	33023562	QLLSZKNSYAYIML-QMMMGPOBSA-N	171.240	0.891	0	40	ACAB	
NCCNCc1cccs1	37712312	PMVKNSKIASQUCS-UHFFFAOYSA-N	156.254	0.796	0	40	ACAB	
CCN1CC[C@@H](N)C[C@@H]1C	49708959	WBNBVPLRUBLMRL-JGVFFNPUSA-N	142.246	0.818	0	40	ACAB	in-vitro
C1CCN(CCO[C@@H]2CCNC2)CC1	51782061	WXGLFUSDLRRYFE-LLVKDONJSA-N	198.310	0.851	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CC(C2CCOCC2)=NO1	52175824	LAOORHINADPDSI-QMMMGPOBSA-N	199.206	0.643	0	40	ACAB	
C[C@@H](CN)c1ncon1	54158941	XZGLAEUHRHZJNH-BYPYZUCNSA-N	127.147	0.132	0	40	ACAB	
CCCc1cc(C(N)=O)n(C)n1	71261605	WFHKPDAMAJYBCK-UHFFFAOYSA-N	167.212	0.472	0	40	ACAB	
CC[C@@H](O)[C@@H](N)C(C)C	72208937	NCVQJHWZYWTJHX-RQJHMYQMSA-N	131.219	0.741	0	40	ACAB	
C[C@@H]1CNC[C@H]1N(C)C	74941772	WPWPUGYLNCMHFP-RNFRBKRXSA-N	128.219	0.156	0	40	ACAB	in-vitro
COC1CCC(NCC(=O)O)CC1	79390460	VUPGTNVTBIOSNK-UHFFFAOYSA-N	187.239	0.618	0	40	ACAB	
NC(=O)Cc1cccc(F)c1F	79780971	CAYONOHCKNCRMT-UHFFFAOYSA-N	171.146	0.993	0	40	ACAB	
NC[C@H]1CCc2[nH]cnc2C1	82407963	RHZOREWZVFCKGB-LURJTMIESA-N	151.213	0.473	0	40	ACAB	
CN[C@@H]1C[C@@H]2CCCN(C2)C1	83255385	AZOKZQRXTHUBNL-DTWKUNHWSA-N	154.257	0.690	0	40	ACAB	
C[C@]1(C(F)(F)F)CNC[C@H]1CO	83294609	HLUKLYHUWNIYHM-WDSKDSINSA-N	183.173	0.767	0	40	ACAB	
O[C@H]1COC[C@H]1c1ccco1	85398600	SWKCMSYLHLXADV-RQJHMYQMSA-N	154.165	0.754	0	40	ACAB	
FC(F)(F)OC1CNC1	91252399	AQJPOLHQCSQUHQ-UHFFFAOYSA-N	141.092	0.495	0	40	ACAB	
C[C@H](O)c1ncc(O)cn1	96361370	NTYOXGALQDHZEW-BYPYZUCNSA-N	140.142	0.236	0	40	ACAB	
O[C@@H]1C2C[C@H]3C1[C@@H]3C2	100074022	OZMQKGXJENMAHL-LFLSBTFLSA-N	110.156	0.633	0	40	ACAB	
C[C@H]1CN2CCCC[C@H]2CN1	101418927	NFFVWTLRGWWYDK-IUCAKERBSA-N	154.257	0.833	0	40	ACAB	in-vitro
O=C1C[C@H]2C[C@H]1CCC2=O	104077688	IYXWSYFRYKEOTB-PHDIDXHHSA-N	138.166	0.945	0	40	ACAB	
NCc1nnc2c(Cl)cccn12	104467511	HIYGVGANGMSGFC-UHFFFAOYSA-N	182.614	0.841	0	40	ACAB	in-vitro
C[C@@H]1CNC[C@H](N(C)C)C1	107259523	NDDKCFKQFCZNEO-JGVFFNPUSA-N	142.246	0.546	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](CN)C1	108366789	BXDPYABJKQOJKC-RNFRBKRXSA-N	157.213	0.534	0	40	ACAB	
CON(C)C(=O)[C@H]1CO[C@H](C)C1	162164955	ITPFCZLMPHHVBX-RNFRBKRXSA-N	173.212	0.431	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@H]1CO	261314994	BGZYKNGWFHOYNS-BQBZGAKWSA-N	158.197	0.568	0	40	ACAB	
N[C]1c2ccccc2C[C@@H]1O	1560410131	XKGOFCMKRVDNHT-QMMMGPOBSA-N	148.185	0.442	0	40	ACAB	
CC[C@H](C)[C@@H](NC=O)C(=O)O	1576289	IONXXIKCTQHZNC-NTSWFWBYSA-N	159.185	0.232	0	40	ACAB	endogenous,in-vitro
CNC(=O)OC(C)C	1652023	ZLQUUMARLOVRLO-UHFFFAOYSA-N	117.148	0.751	0	40	ACAB	
CCCc1cc(=O)[nH]c(=O)[nH]1	1689129	IMUTYIOWQFQGIC-UHFFFAOYSA-N	154.169	0.016	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H](C)CCN1	2506696	GHBNOCBWSUHAAA-YUMQZZPRSA-N	171.240	0.938	0	40	ACAB	in-vitro
CN1C[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1	3096645	STWMHVVDPXYBBX-BGZDPUMWSA-N	153.225	0.725	0	40	ACAB	
O=C(O)[C@H]1CCC=N1	3870283	DWAKNKKXGALPNW-SCSAIBSYSA-N	113.116	0.304	0	40	ACAB	endogenous,in-man
CC(=O)N/C(C)=C\C(=O)O	4228118	PLLYFWYZRUTJTK-ARJAWSKDSA-N	143.142	0.111	0	40	ACAB	
O=NN(CC(=O)O)c1cccnc1	4705929	KNKVBTVFNCPNEW-UHFFFAOYSA-N	181.151	0.654	0	40	ACAB	
CC1(C)NC(=S)NC1=S	5761995	NLEGOBBGDOATPO-UHFFFAOYSA-N	160.267	0.570	0	40	ACAB	
NC(=O)C(=Cc1ccccc1)C(N)=O	5946778	LKTLEYCJPYRTRI-UHFFFAOYSA-N	190.202	0.041	0	40	ACAB	
CNC[C@@]1(C)CCCO1	6032069	CWQAYJVEMMQWGM-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	in-vitro
Cc1nc(N(C)C)[nH]c(=O)c1C	8576395	MUEHLDAHWSCFAG-UHFFFAOYSA-N	167.212	0.453	0	40	ACAB	in-vitro
NNc1nnnc2ccccc12	16954070	KWPVCMKSTQEYCL-UHFFFAOYSA-N	161.168	0.310	0	40	ACAB	
C[C@H]1CCCN(C(=O)[C@@H]2CCCN2)C1	19410922	FLYQHRPNOYJELE-UWVGGRQHSA-N	196.294	0.997	0	40	ACAB	
O=C1CNc2ccncc2N1	19763834	MJNNGMNZUQSJNV-UHFFFAOYSA-N	149.153	0.446	0	40	ACAB	in-vitro
Cc1cc(OCC(N)=O)ccc1N	21957839	DJLLIFBZVNWWSB-UHFFFAOYSA-N	180.207	0.441	0	40	ACAB	in-vitro
NC[C@]1(C(=O)O)C[C@H]1C1CC1	21991172	RXSIEVRSYDELIV-POYBYMJQSA-N	155.197	0.446	0	40	ACAB	
N=C(N)S/C=C/C(=O)O	30728176	QEYNZJBVNYDZKZ-OWOJBTEDSA-N	146.171	0.211	0	40	ACAB	
NC(=O)c1cc2c(nc1N)CCCC2	32918660	PYZSQFCSBZEHBJ-UHFFFAOYSA-N	191.234	0.642	0	40	ACAB	
Cn1c(=O)c(Cl)nc2cccnc21	34067166	MWCFAYSPSOMQEX-UHFFFAOYSA-N	195.609	0.982	0	40	ACAB	
COC(=O)C1=C[C@@H](C)CNC1	34265218	ALKVEFYGFZOLIB-ZCFIWIBFSA-N	155.197	0.325	0	40	ACAB	
COCCCNC[C@H](C)C(=O)OC	35133532	BQIHRRHEULGBDN-QMMMGPOBSA-N	189.255	0.422	0	40	ACAB	
Cn1nccc1CNC[C@H]1CCCO1	36901139	HNIYWMKLUXSVHV-SNVBAGLBSA-N	195.266	0.689	0	40	ACAB	
Cc1cccc([C@H](N)C(N)=O)c1	37870600	NBDYFZMEZYZBDY-QMMMGPOBSA-N	164.208	0.480	0	40	ACAB	
COCc1cc(N)no1	39626176	KMKWSJFXXGAKDT-UHFFFAOYSA-N	128.131	0.403	0	40	ACAB	
Cc1c(O)cnn1C	39643910	QMKWHULVMWIXFD-UHFFFAOYSA-N	112.132	0.434	0	40	ACAB	
COC(=O)CCN1CCC(=O)CC1	41635259	MNGFLQSJKOSGGE-UHFFFAOYSA-N	185.223	0.214	0	40	ACAB	in-vitro
CC(C)CN[C@@H]1CCCNC1	43323701	VPMHSGIKZYHJFA-SECBINFHSA-N	156.273	0.984	0	40	ACAB	
CCn1ncc(C(=O)O)c1OC	72226498	HREWILOIMUACRD-UHFFFAOYSA-N	170.168	0.610	0	40	ACAB	
CN(C)[C@H](C(N)=O)c1ccsc1	72427541	ZAVHNCRIONKXKG-ZETCQYMHSA-N	184.264	0.836	0	40	ACAB	
Cn1c(C(=O)O)cc2c1CCNC2	76603948	MSPMDNDNEBVQPW-UHFFFAOYSA-N	180.207	0.369	0	40	ACAB	
Nc1cc(F)cc2c1CNC2=O	80443319	VNYPAFNRKZFPTD-UHFFFAOYSA-N	166.155	0.651	0	40	ACAB	in-vitro
Nc1ncnn1Cc1cccnc1	83963715	KZXFIBFNULFRDU-UHFFFAOYSA-N	175.195	0.304	0	40	ACAB	
O=C(O)/C=C/c1cocn1	84818087	QNLZFVHPBRIIKI-OWOJBTEDSA-N	139.110	0.772	0	40	ACAB	
c1ncc(-c2nnn[nH]2)s1	87572004	RUAYFLXBCRTTDH-UHFFFAOYSA-N	153.170	0.323	0	40	ACAB	
CC(C)(C)C(=O)N[C@]1(O)C=CC=NC1	90615710	CXMHEVZZDAQLHA-JTQLQIEISA-N	196.250	0.478	0	40	ACAB	
Nc1ccc(C=O)nc1	95761319	BTFMHQIHSPAMMW-UHFFFAOYSA-N	122.127	0.476	0	40	ACAB	
O=C(O)c1cncn1CC1CC1	96517220	RZAXJDQJHREIRK-UHFFFAOYSA-N	166.180	0.991	0	40	ACAB	
CC(C)N1CC[C@]2(CNCCO2)C1	96526541	MTNHQXVKWHMIRR-JTQLQIEISA-N	184.283	0.459	0	40	ACAB	
O=C1N[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	100079420	WBZQHVKGKQXWMW-DBRKOABJSA-N	135.166	0.307	0	40	ACAB	
O[C@H]1C[C@H]2CC[C@H]1CN2	100138496	ZTHBOFLPBKHZSP-XVMARJQXSA-N	127.187	0.119	0	40	ACAB	
O=C(O)/C=C\C(=O)NC1CCCC1	101129593	RBCOSUJOALVRNY-WAYWQWQTSA-N	183.207	0.686	0	40	ACAB	
NC(=O)C12CC(F)(C1)C2	104637827	AVYKNSITTCDSIA-UHFFFAOYSA-N	129.134	0.364	0	40	ACAB	
CC(C)N1C[C@@H]2NCCO[C@@H]2C1	218698218	QLOLGDLXFSSXPP-DTWKUNHWSA-N	170.256	0.067	0	40	ACAB	
O=C1CNC(=O)N1[C@H]1CCSC1	226053159	FTBMUPMVCANDNQ-YFKPBYRVSA-N	186.236	0.044	0	40	ACAB	
COC1(OC)CC[C@@H]1CN	238361454	MKADXYVJQYPTHH-ZCFIWIBFSA-N	145.202	0.344	0	40	ACAB	
CC[C@H]1COc2c(C(=O)O)cnn2C1	256049596	APCFLWHYDTVYRM-ZCFIWIBFSA-N	196.206	1.000	0	40	ACAB	
Cc1cncc(N2CCC[C@@H](O)C2)n1	651480489	BKPKBZQRVOLRSC-SECBINFHSA-N	193.250	0.746	0	40	ACAB	
COC(=O)[C@@H]1C[C@]1(C)C(=O)OC	160360	NDRULFBEMISCLM-XNCJUZBTSA-N	172.180	0.359	0	40	ACAB	
Nc1ccccc1OCC(=O)O	3656868	CJGAGJOWSFCOPQ-UHFFFAOYSA-N	167.164	0.732	0	40	ACAB	
Fc1ccc(CNc2nn[nH]n2)cc1	4480313	PHEXPOOYGWAJND-UHFFFAOYSA-N	193.185	0.951	0	40	ACAB	
CCCc1nn[nH]n1	5561383	JAHCQVVOKAFXQU-UHFFFAOYSA-N	112.136	0.152	0	40	ACAB	in-vitro
CCCN(C[C@H](C)O)C[C@H](C)O	6757292	VSUZYIMAWHNPOP-IUCAKERBSA-N	175.272	0.460	0	40	ACAB	
CC(=O)NC1=NC(=O)[C@@H](C)S1	8994629	KXKXQJLFKWPTNA-GSVOUGTGSA-N	172.209	0.140	0	40	ACAB	
NCc1nc(CC(=O)O)cs1	11887416	GCPVEQHUCJDANR-UHFFFAOYSA-N	172.209	0.229	0	40	ACAB	
O=c1cc2c(c[nH]1)CCC2	18531227	RGLVIBYOXXKPPK-UHFFFAOYSA-N	135.166	0.864	0	40	ACAB	
Nc1cn2ccnc2cn1	18555976	UMJRHBACOXVNSV-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
O=C(O)CCNC(=O)c1ccoc1	21953558	TXWJPFJEAUWQDV-UHFFFAOYSA-N	183.163	0.484	0	40	ACAB	
NCCC(=O)Nc1ccncc1	22166946	CITPGORMHNCNJL-UHFFFAOYSA-N	165.196	0.369	0	40	ACAB	in-vitro
O=C1[C@@H](O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	33747986	UDDIWRLVXQHDBU-WCMLQCRESA-N	150.177	0.368	0	40	ACAB	
CCOC(=O)C[C@H](O)C1CC1	34528111	OCPBHCDHXMXFQW-ZETCQYMHSA-N	158.197	0.711	0	40	ACAB	in-vitro
C[C@H]1NC(=O)OC12CCNCC2	34625906	NGDKXBFBGOPFLO-ZCFIWIBFSA-N	170.212	0.237	0	40	ACAB	
N[C@@H]1CCN(C2CCOCC2)C1	36319878	ZFQDRISFVOYKQU-MRVPVSSYSA-N	170.256	0.198	0	40	ACAB	
CNCCCCN(C)C	37477918	UOTKNWSJLVKOJR-UHFFFAOYSA-N	130.235	0.548	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCN[C@H]1C	39087455	XQMDYEQHVQBQMQ-WDSKDSINSA-N	143.186	0.157	0	40	ACAB	
COC(=O)[C@H]1CCC[C@@H](N)C1	39424831	ZMMITUCIAZVHCG-NKWVEPMBSA-N	157.213	0.677	0	40	ACAB	
CNC[C@@H]1COC(C)(C)O1	39957215	WHOSTRMGZDFYCI-ZCFIWIBFSA-N	145.202	0.357	0	40	ACAB	
CC(C)Cn1cc(CN)nn1	50224544	FILZTPHUXVQZNZ-UHFFFAOYSA-N	154.217	0.393	0	40	ACAB	
C[C@@H]1CN(c2cccnn2)CCN1	52815759	JWXWPXSAEJJGCT-MRVPVSSYSA-N	178.239	0.275	0	40	ACAB	
CSc1nccnc1C(=O)O	54554267	YYZCXPAYNLAMLU-UHFFFAOYSA-N	170.193	0.897	0	40	ACAB	
NCc1nccn1Cc1ccncc1	60280984	VVKNCADIYHPSMZ-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
COc1ncc(C(=O)O)nc1C	84248855	OYIVBLHMUYFGIG-UHFFFAOYSA-N	168.152	0.492	0	40	ACAB	
COC(=O)c1c(C)ccc[n+]1[O-]	95635118	YSRBMUMDFAGAAD-UHFFFAOYSA-N	167.164	0.415	0	40	ACAB	in-vitro
Cc1nsc(C(=O)NC2CC2)n1	96098482	VPQZTGGHCGUZSZ-UHFFFAOYSA-N	183.236	0.739	0	40	ACAB	
COC(=O)C[C@@H]1[C@H]2C[C@H]3[C@@H](C2=O)[C@H]13	103009396	ZCPMHACPPFBFPN-IEBFDSJVSA-N	180.203	0.631	0	40	ACAB	
Cc1cc(N)c(C)nc1O	104633391	YMOQEUFFNAIQSP-UHFFFAOYSA-N	138.170	0.986	0	40	ACAB	
Nc1nc(Cl)cc(CO)n1	137126931	OXNCJDVMZXVRRY-UHFFFAOYSA-N	159.576	0.205	0	40	ACAB	
N=C(N)c1ccc(C(=O)O)cc1F	199561731	LDDZNFWRKPAPJQ-UHFFFAOYSA-N	182.154	0.808	0	40	ACAB	
OC12C3C4C1C1C2C3C41Br	216834843	ANRCRDFQDMCTDC-UHFFFAOYSA-N	199.047	0.616	0	40	ACAB	
CC(C)NC(=O)[C@H]1CNCC[C@H]1C	217679147	DUFLFMSFXCHLET-BDAKNGLRSA-N	184.283	0.757	0	40	ACAB	
C[C@@H]1C(C=O)=NN[C@@H]1C(F)F	217741272	LTMDNMPQUXZAJN-WUJLRWPWSA-N	162.139	0.414	0	40	ACAB	
CCCN[C@H]1CCC[C@H]1N	218887388	OFKZSBUCFPYDLN-SFYZADRCSA-N	142.246	0.866	0	40	ACAB	
CC[C@H](O)[C@H](O)c1ccc(=O)oc1C	238314560	YJFDIJSXZSMWBG-WCBMZHEXSA-N	198.218	0.753	0	40	ACAB	biogenic,in-vitro
Cc1nn(C)c(F)c1CO	238850858	DAKZLYXIKSGOKI-UHFFFAOYSA-N	144.149	0.360	0	40	ACAB	
CC(=O)NCCc1cc(C)n(C)n1	253399645	JSXYVMZAGWXGDW-UHFFFAOYSA-N	181.239	0.407	0	40	ACAB	
CCOC[C@H]1CNC[C@@H]1C	409425702	BCJITSNKJKCFIS-JGVFFNPUSA-N	143.230	0.878	0	40	ACAB	
Cc1cccc(O[C@H]2COC[C@@H]2N)n1	585654332	HBPALLJOKYUMHL-IUCAKERBSA-N	194.234	0.495	0	40	ACAB	
COC(OC)c1nc(C)n(C)n1	2299920594	NREATKGYDDRXRR-UHFFFAOYSA-N	171.200	0.415	0	40	ACAB	
CCN1C[C@@H](C)C[C@H](O)C1	1296208	ANOMDXFRYJKQTQ-YUMQZZPRSA-N	143.230	0.709	0	40	ACAB	
Cn1c(=O)n2n(c1=O)C1CCC2CC1	1580541	XRSXMDMGYWLSDH-UHFFFAOYSA-N	195.222	0.018	0	40	ACAB	
CCCCCC(=O)Nc1nnn(C)n1	1841726	DUGSHONLBCGPIY-UHFFFAOYSA-N	197.242	0.729	0	40	ACAB	
COC[C@H]1CC[C@H](COC)N1	2557988	HDXYTIYVVNJFLU-HTQZYQBOSA-N	159.229	0.400	0	40	ACAB	
O=S(=O)(O)c1cccnc1Cl	2566958	VBJDRRWFZIWJOS-UHFFFAOYSA-N	193.611	0.982	0	40	ACAB	
C[C@@H](CO[C@H](C)CO)OC[C@@H](C)O	5751438	LCZVSXRMYJUNFX-HLTSFMKQSA-N	192.255	0.170	0	40	ACAB	
Cc1nonc1[C@H]1CCCN1	19089091	DIYORNGAPDTTKE-ZCFIWIBFSA-N	153.185	0.803	0	40	ACAB	in-vitro
CNCc1ccncn1	19093483	DFDIROLDLLFVOE-UHFFFAOYSA-N	123.159	0.196	0	40	ACAB	in-vitro
CCNC(=O)CCN[C@H](C)CC	19737013	ZGPZKBDZNMVBOR-MRVPVSSYSA-N	172.272	0.901	0	40	ACAB	
O=Cc1nnn2c1CCCC2	24721985	RKUBJTXTQGGRGN-UHFFFAOYSA-N	151.169	0.427	0	40	ACAB	
N[C@@H]1CCOc2ccccc2[C@@H]1O	26729526	YRMMRFYPKHSIDT-SCZZXKLOSA-N	179.219	0.830	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@@H]1c1ccccc1	34223865	WSZGYCUJTYMCTB-IUCAKERBSA-N	176.219	0.527	0	40	ACAB	
C[C@H](O)[C@@H]1CCCN1C	34295894	LGZVZTBBCKQEPT-BQBZGAKWSA-N	129.203	0.461	0	40	ACAB	
CC(C)(C)C(=O)N1CC[C@H]2CNC[C@H]21	36236715	IBIRRDLYQWZLKO-DTWKUNHWSA-N	196.294	0.853	0	40	ACAB	
CN[C@@H]1NC(=O)c2ccccc21	39598860	LINQDYDKFAVPNA-MRVPVSSYSA-N	162.192	0.648	0	40	ACAB	
CCn1ncc2c(=O)[nH]cnc21	41043609	DKVJRZYMFJNVOD-UHFFFAOYSA-N	164.168	0.140	0	40	ACAB	
COCC(=O)OC[C@@H]1CCCNC1	42768497	QMHBENLUKKZQKT-MRVPVSSYSA-N	187.239	0.176	0	40	ACAB	
N=C(N)N1CCc2cc(O)ccc2C1	44699594	JUUCJGVPMCXDNV-UHFFFAOYSA-N	191.234	0.644	0	40	ACAB	in-vitro
CC(=O)N1CC[C@@H]2CNC[C@H]2CC1	59570416	LWNZPPREVFPPPF-NXEZZACHSA-N	182.267	0.464	0	40	ACAB	
N[C@H]1C[C@@H]1[C@@H]1CCCO1	72208832	NXTPBKOURBYXFN-ACZMJKKPSA-N	127.187	0.513	0	40	ACAB	
NCc1ccc2c(c1)C(=O)NC2=O	78220250	QBBANBUPXAIDCU-UHFFFAOYSA-N	176.175	0.029	0	40	ACAB	
CSCC[C@@](C)(O)CN	79617766	HKODJSHFBDQXRV-ZCFIWIBFSA-N	149.259	0.449	0	40	ACAB	
Cn1ccnc1C(=O)[C@@H]1CCCN1	82529556	IHKUZQJOYBTWQK-ZETCQYMHSA-N	179.223	0.355	0	40	ACAB	
Cn1ccc([C@@H](O)C2(CN)CCC2)n1	85396389	QFQBQUOCTDKBEM-SECBINFHSA-N	195.266	0.583	0	40	ACAB	
CNC(=O)N(C)CCCN(C)C	95467168	UJXKRSANKLKRLO-UHFFFAOYSA-N	173.260	0.209	0	40	ACAB	
Clc1nccnc1O[C@@H]1CCNC1	96529810	PMHFVFXPEHWQFP-ZCFIWIBFSA-N	199.641	0.871	0	40	ACAB	
O=C1NC(=O)[C@@H]2C=CCC[C@H]12	100025182	SPAMRUYRVYMHPV-RITPCOANSA-N	151.165	0.225	0	40	ACAB	
OCC1=CN[C@@H]2C=CC=CN12	100076021	BBEBIHQSRVQVJR-QMMMGPOBSA-N	150.181	0.135	0	40	ACAB	
CCCN1CCC(=O)[C@@H](C(C)=O)C1	100129058	RWBKNDNTZQXOFU-SECBINFHSA-N	183.251	0.876	0	40	ACAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H]2[C@H]1C(=O)O	101043528	COOXWMGUZWYMSO-OMMKOOBNSA-N	168.148	0.204	0	40	ACAB	
CN(C)c1ncncc1C=O	107325116	JDFUNXJGWSHSQQ-UHFFFAOYSA-N	151.169	0.355	0	40	ACAB	
C[C@@]1(C(=O)O)CC[C@@H](O)C1	199943756	LREMSHKDPPGKOV-IYSWYEEDSA-N	144.170	0.622	0	40	ACAB	
CCNC(=O)c1cnco1	224059574	TXCXTSAZUWTJJW-UHFFFAOYSA-N	140.142	0.424	0	40	ACAB	
CC(=O)N1C[C@@H]2C[C@@H]1CC[C@@H]2O	225797300	LBGXVTSSIXTWTH-CIUDSAMLSA-N	169.224	0.378	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@H]1CN2	250301327	CHOVUVZOYSVYOC-RNJXMRFFSA-N	169.224	0.548	0	40	ACAB	
CC(C)NC(=O)c1cc(N)n(C)n1	257969409	VLDSEXQABUFOKI-UHFFFAOYSA-N	182.227	0.141	0	40	ACAB	
C/C=C/CCNC1CS(=O)(=O)C1	307954086	QERHAZHEHWYKRP-NSCUHMNNSA-N	189.280	0.339	0	40	ACAB	
C[Si]1(C)CC[C@@](N)(C(=O)O)C1	584905811	CUONRKBHNMZWAN-ZETCQYMHSA-N	173.288	0.881	0	40	ACAB	
O=C(N[C@@H]1CC[C@@H]1O)c1ccccn1	585297725	JLGCSWRIZXKSAQ-APPZFPTMSA-N	192.218	0.335	0	40	ACAB	
Cc1cc(CN[C@@H]2CC[C@@H]2O)no1	585298218	RLYWNQITGYWUBD-BDAKNGLRSA-N	182.223	0.596	0	40	ACAB	
CC(=O)Nc1cc(C)no1	160835	UYQNAXVUQCFHSN-UHFFFAOYSA-N	140.142	0.941	0	40	ACAB	
C[C@H](CCF)[C@H](N)C(=O)O	1743349	OWFHUNKSJOHTHB-UHNVWZDZSA-N	149.165	0.394	0	40	ACAB	
CC(C)[C@@H]1COC(=S)N1	2510148	CIRDXQWBLPPFPN-YFKPBYRVSA-N	145.227	0.916	0	40	ACAB	
OC[C@H]1C[C@H]2CCCCN2O1	4001911	XFOFPODBJSDQGB-HTQZYQBOSA-N	157.213	0.537	0	40	ACAB	
C[C@@H](CCO)CCCO	6442996	SQAJRDHPLTWZQT-SSDOTTSWSA-N	132.203	0.777	0	40	ACAB	
NC(=O)c1cccc(NC(N)=S)c1	6511558	WURRKRTXLQUOSD-UHFFFAOYSA-N	195.247	0.441	0	40	ACAB	
N[C@]1(C(=O)O)CC2CCC1CC2	12506774	ILNAWZRUSSBUFI-QXUHLLMWSA-N	169.224	0.979	0	40	ACAB	
C[C@H](O)CO[C@@H](C)CO[C@@H](C)CO	13828061	LCZVSXRMYJUNFX-CIUDSAMLSA-N	192.255	0.170	0	40	ACAB	
C/C=C1/OC(=O)C(C(=O)OCC)=C1O	17111965	ZKZIDMUATAZTQX-HWKANZROSA-N	198.174	0.822	0	40	ACAB	
O=C(O)c1ccnc(-n2cncn2)c1	19812865	NTTPOXNTFBISRL-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	in-vitro
O=Cc1cc(=O)cc[nH]1	20440690	KBYYSTCVMSMKSP-UHFFFAOYSA-N	123.111	0.187	0	40	ACAB	
O=C(O)[C@H]1CCCN(C(=O)O)C1	27642538	HWYNYLXTVJYPOW-YFKPBYRVSA-N	173.168	0.461	0	40	ACAB	
C[C@H]1CN(CCCO)CCO1	35118639	ULYPGBJCDDQWBE-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	
CSc1cnc(N)cn1	39118662	IPBKLPYWVRTALX-UHFFFAOYSA-N	141.199	0.781	0	40	ACAB	in-vitro
CNc1nnc(C)n1C	39191259	YNICHEAYVRKVGJ-UHFFFAOYSA-N	126.163	0.165	0	40	ACAB	
CN(CCO)CCC1CCNCC1	42783389	PXDGSGREJGPARR-UHFFFAOYSA-N	186.299	0.300	0	40	ACAB	in-vitro
CN(C)C[C@]1(C)CCNC1	62910972	OIMODVBOSLWPFV-MRVPVSSYSA-N	142.246	0.548	0	40	ACAB	
O=C(N[C@H]1CCCNC1)N1CCCC1	67802706	VGZJIWQJAJHAHT-VIFPVBQESA-N	197.282	0.544	0	40	ACAB	
NNc1nccc(N2CCCCC2)n1	70451488	RIVFJOSPEXIQSV-UHFFFAOYSA-N	193.254	0.753	0	40	ACAB	
CCO[C@@H]1C[C@H](O)C12CCNCC2	71372329	WBKRQCLCXTYBRL-DTWKUNHWSA-N	185.267	0.526	0	40	ACAB	in-vitro
CNC1(CN)CCC1	83124656	QQNQTARUSRGFQV-UHFFFAOYSA-N	114.192	0.087	0	40	ACAB	
C[C@H]1CNC[C@]1(CO)C(F)(F)F	83332808	FRPZUZZPIMLHSV-NTSWFWBYSA-N	183.173	0.767	0	40	ACAB	
CCCn1ncnc1CN	83977215	FGPUOFXMJMMLQE-UHFFFAOYSA-N	140.190	0.147	0	40	ACAB	
Cc1cc[nH]c(=O)c1C=O	95762033	PZFVLLNNCXGQRE-UHFFFAOYSA-N	137.138	0.496	0	40	ACAB	
C1CSC2(CCOCC2)CN1	95883505	INRDZRKSMBTGOU-UHFFFAOYSA-N	173.281	0.872	0	40	ACAB	in-vitro
O=C(O)CCCn1ccc(C(=O)O)n1	96528682	RQGRZIWXFJTMSK-UHFFFAOYSA-N	198.178	0.446	0	40	ACAB	
CCCn1[nH]ccc1=N	102824685	OWMPZZJTJAOQJG-UHFFFAOYSA-N	125.175	0.706	0	40	ACAB	
COC(=O)[C@]1(N)CC[C@@H]2C[C@@H]21	107398872	UMOYVVKVRYLMFC-CHKWXVPMSA-N	155.197	0.287	0	40	ACAB	
CN1CCC(F)(F)[C@H](N)C1	214911016	OKYUILZOSYJWOX-RXMQYKEDSA-N	150.172	0.285	0	40	ACAB	
N[C@H]1COC[C@@H]1Nc1ccccc1	218676725	QSRXLRAUEQEHEJ-UWVGGRQHSA-N	178.235	0.825	0	40	ACAB	
CC[C@@H](F)C(=N)N	257197864	LPVZZKFSGBFJFC-GSVOUGTGSA-N	104.128	0.670	0	40	ACAB	
Cn1cc(C(F)F)c(CN)n1	498036573	LTMAZUMCWARELR-UHFFFAOYSA-N	161.155	0.816	0	40	ACAB	
CCOC=CC(=O)O	1857793022	SYMAGJYJMLUEQE-UHFFFAOYSA-N	116.116	0.621	0	40	ACAB	
COc1cccc([C@@H](O)CC(N)=O)c1	550487	OMWAGJNEZIRXFP-VIFPVBQESA-N	195.218	0.604	0	40	ACAB	
NC(=O)N[C@H]1OC(=O)c2ccccc21	1384843	KPXDBVRJIYDAHI-ZETCQYMHSA-N	192.174	0.524	0	40	ACAB	
CC(C)N1C(=O)C=CC1=O	1758968	NQDOCLXQTQYUDH-UHFFFAOYSA-N	139.154	0.320	0	40	ACAB	
CCCNC(=O)NO	4809127	AFPCHXICZQCREU-UHFFFAOYSA-N	118.136	0.085	0	40	ACAB	
CNC1=NCCS1	5517100	KOFXNMVSVWDBKN-UHFFFAOYSA-N	116.189	0.309	0	40	ACAB	in-vitro
CC[C@@H]1C[C@@H](C(=O)O)CC(=O)N1	5664320	WDCNXODZAAVYAP-PHDIDXHHSA-N	171.196	0.376	0	40	ACAB	in-vitro
C[C@@H]1CC(=O)CC(=O)O1	6030641	UUVIHKCBKAOTEW-SCSAIBSYSA-N	128.127	0.281	0	40	ACAB	
C[C@@H]1O[C@H]1C1=C[C@H](O)[C@@H](C)OC1=O	6031790	RCAULRNMJFUWRP-HETMPLHPSA-N	184.191	0.006	0	40	ACAB	biogenic,in-vitro
CCCCNS(=O)(=O)CC	6042677	DQZAACNDQCRFPF-UHFFFAOYSA-N	165.258	0.726	0	40	ACAB	
CCN(CC)C(=O)C(=O)NC1CC1	6948171	RVJJTAPVEPEEBN-UHFFFAOYSA-N	184.239	0.133	0	40	ACAB	
Cn1cccc1/C=C1\NC(=O)NC1=O	16957813	KNIXQKXQGOELMB-ALCCZGGFSA-N	191.190	0.205	0	40	ACAB	
O=C(Cc1cccs1)NCCCO	19780781	WJPHOBPBGUYYPY-UHFFFAOYSA-N	199.275	0.789	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2CCCO[C@@H]21	23929706	HSQSGWOCFUFUIH-JKUQZMGJSA-N	142.154	0.496	0	40	ACAB	in-vitro
CN(C)c1cccc(CNN)c1	25336374	HNFSCERWFFDIPV-UHFFFAOYSA-N	165.240	0.716	0	40	ACAB	
Cc1nc2c([nH]1)C[C@@H](C(=O)O)CC2	34479621	UTSSXYRZEMUIAT-LURJTMIESA-N	180.207	0.908	0	40	ACAB	
COC(=O)[C@@H](N)c1cccnc1	37459797	AHRUJZICYBJXIK-ZETCQYMHSA-N	166.180	0.254	0	40	ACAB	biogenic
N[C@H](c1cccc(F)c1)c1nnn[nH]1	40397035	DGROQZHIYTUVDG-SSDOTTSWSA-N	193.185	0.387	0	40	ACAB	
NC[C@@H](N)c1ccc(CO)cc1	44469192	XBNFSQAHYVLQPX-SECBINFHSA-N	166.224	0.137	0	40	ACAB	
O[C@@H]([C@@H]1CCCN1)C(F)(F)F	58037956	FRCMYJLVRLEIBR-WHFBIAKZSA-N	169.146	0.662	0	40	ACAB	in-vitro
C[C@@H](O)CN[C@H]1CCCSC1	61572998	BNJAIZVCDYXSQH-SFYZADRCSA-N	175.297	0.852	0	40	ACAB	
CC(C)(C)NC(=O)CN1CCCC1=O	70224389	CDXYGNWZNSOLSH-UHFFFAOYSA-N	198.266	0.524	0	40	ACAB	
Nc1cn(Cc2ccccc2)nn1	70451478	RBLVYNSMAXMNKV-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
N[C@H]1CCC[C@@H]1F	71610650	SYDPJQJXMGPZQF-WHFBIAKZSA-N	103.140	0.836	0	40	ACAB	
O[C@]1(C2CCNCC2)C=CN=CC1	71610841	GBBXADHDXHVOFB-SNVBAGLBSA-N	180.251	0.705	0	40	ACAB	
Cn1nc(N)cc1COCC(F)F	72209671	YFUDZAYEGHUYPS-UHFFFAOYSA-N	191.181	0.784	0	40	ACAB	
O=C(O)[C@@H]1CCC2(CCOCC2)N1	82392800	XXPMSRKJQZYENR-ZETCQYMHSA-N	185.223	0.372	0	40	ACAB	
O=C(O)[C@@H]1CCCn2ncnc21	82754623	FNWQSLWLHZDZQT-RXMQYKEDSA-N	167.168	0.240	0	40	ACAB	
Nc1cc(F)cc(C(=O)O)c1O	84326840	GNOSNJXIVKMIKG-UHFFFAOYSA-N	171.127	0.812	0	40	ACAB	
CCC[C@H](NC)C(=O)OC	96299014	VDBZJMVINLMORV-LURJTMIESA-N	145.202	0.548	0	40	ACAB	
Cn1c(C=O)nnc1C(F)(F)F	96509951	GPYANCSROIBTHM-UHFFFAOYSA-N	179.101	0.646	0	40	ACAB	
CCN1CCc2[nH]c(=O)ccc2C1	96510612	ZXOKVMGXRMHCOU-UHFFFAOYSA-N	178.235	0.753	0	40	ACAB	
CC[C@H]([C@H](C)N)S(=O)(=O)CC	96524985	PPKATCJNZIBYPG-NKWVEPMBSA-N	179.285	0.547	0	40	ACAB	
[O-][n+]1cnc2ccccc2c1O	101114768	NUHDTRSXARZPHK-UHFFFAOYSA-N	162.148	0.574	0	40	ACAB	
CN1CC[C@@H](C(=O)O)C(F)(F)C1	107266923	VTYCVNXPYQHNFB-YFKPBYRVSA-N	179.166	0.658	0	40	ACAB	
CC(F)(F)CN1CCNCC1	107272941	KNXYFEARPACJJL-UHFFFAOYSA-N	164.199	0.547	0	40	ACAB	
COC(=O)C1([C@H]2CCCNC2)CC1	107345690	VJOQKZVTOHMFOC-QMMMGPOBSA-N	183.251	0.939	0	40	ACAB	
NC[C@H]1C[C@H]2C=C[C@H]1O2	108364176	OUUFJVPPPLAXOC-FSDSQADBSA-N	125.171	0.289	0	40	ACAB	
CNC(=O)[C@]12CC[C@@H](C[C@@H]1O)C2(C)C	108624992	CGAYPKCQMAMDCV-LAEOZQHASA-N	197.278	0.920	0	40	ACAB	
CC[C@@H]1OC(=O)C(=O)[C@@H]1C	136701843	AYNMTGJJIRLCCD-UHNVWZDZSA-N	142.154	0.527	0	40	ACAB	
COC(=O)Cc1cnn(C(C)C)n1	218258810	JMFULNZWHXWKPL-UHFFFAOYSA-N	183.211	0.575	0	40	ACAB	
CN1C[C@@]2(CCCCN2)CC1=O	258581743	SMEDQQBBVYKYKS-SECBINFHSA-N	168.240	0.361	0	40	ACAB	
CC(=O)N1CC2(C)CC1(C(=O)O)C2	575493448	NPLKXNOJQKMMCG-UHFFFAOYSA-N	183.207	0.472	0	40	ACAB	
Cn1ccnc(OCC2CCC2)c1=O	585652517	OWWZVCKYFNHIKZ-UHFFFAOYSA-N	194.234	0.959	0	40	ACAB	
CC[C@@H](C)n1nccc1C(N)=O	953009604	BXXGYJBWBXKMET-ZCFIWIBFSA-N	167.212	0.953	0	40	ACAB	
OB1OC=C2C=CC(O)=C[C@@H]12	1525740621	QTFMZQIATSSRLL-SSDOTTSWSA-N	149.942	0.763	0	40	ACAB	
CNC[C@H](O)COCc1ccccc1	873750	ADTOEVGVYLTCTB-NSHDSACASA-N	195.262	0.784	0	40	ACAB	in-vitro
CN1C[C@@]2(C)CNC[C@](C)(C1)C2	1190239	MABDHNXQYBSZCB-NXEZZACHSA-N	168.284	0.938	0	40	ACAB	
O=C(CO)[C@H]1C[C@@H]2CC[C@H]1C2	1585931	JNYDFCWVCLIBDF-CSMHCCOUSA-N	154.209	0.984	0	40	ACAB	
N=C(N)NC[C@@H]1CCCCCCN1	3954544	ZCVAIGPGEINFCX-QMMMGPOBSA-N	184.287	0.392	0	40	ACAB	in-man
O=C(Nc1nncs1)C1CC1	5705312	RSFHUQNMAHMJCH-UHFFFAOYSA-N	169.209	0.887	0	40	ACAB	
O=C1CC[C@H]2CNC[C@H]2C1	18505540	SIJLFJVYRRRWLS-NKWVEPMBSA-N	139.198	0.575	0	40	ACAB	
Fc1ccc2nccn2n1	18555988	URQYCXJSMFGDRO-UHFFFAOYSA-N	137.117	0.868	0	40	ACAB	in-vitro
O=C(O)CN1C(=O)Cc2ccccc21	19276624	JKJISQOWTFXMRR-UHFFFAOYSA-N	191.186	0.660	0	40	ACAB	in-vitro
CC(C)C[C@@H](N)C(=O)NC(C)C	19441203	AEIHZGOSMYYCAH-MRVPVSSYSA-N	172.272	0.884	0	40	ACAB	
O=C([C@@H]1CCNC1)N1CCCCCC1	19686028	XEVGIIMQJIQTCT-SNVBAGLBSA-N	196.294	0.999	0	40	ACAB	
N[C@@H](Cn1cncn1)c1ccccc1	23069075	FYJDNCPFUPXEJK-JTQLQIEISA-N	188.234	0.978	0	40	ACAB	in-vitro
CCOC(=O)Cc1nc(COC)n[nH]1	26440554	IDANDYSTDZYTQS-UHFFFAOYSA-N	199.210	0.057	0	40	ACAB	
C[C@H]1COC(C)(C)CN1	32005357	PTLYPPYIFLTLSU-LURJTMIESA-N	129.203	0.773	0	40	ACAB	in-vitro
Oc1cccc2c1C[C@@H](O)[C@@H](O)C2	32201467	AUKZSCHMOAPNEN-VHSXEESVSA-N	180.203	0.213	0	40	ACAB	
COc1ccc2c(c1)OC[C@H](N)C2	33823874	JGIHXVOYCDUASG-MRVPVSSYSA-N	179.219	0.957	0	40	ACAB	
OCCNCc1ccc(Cl)nc1	34549396	OCYPTFVOJTXARY-UHFFFAOYSA-N	186.642	0.817	0	40	ACAB	
CCCCNCCC(N)=O	36923064	XQVFSQZADCUSDH-UHFFFAOYSA-N	144.218	0.252	0	40	ACAB	
CNC1(C(N)=O)CCCC1	37869782	OESOTMQEPBMDID-UHFFFAOYSA-N	142.202	0.004	0	40	ACAB	in-vitro
CCC[C@H](CO)N1CCNCC1	38120866	CYPYMTUXBWPDSO-SECBINFHSA-N	172.272	0.053	0	40	ACAB	in-vitro
CCC[C@](C)(CO)NC	38120957	PQSNQNXHWVPJKZ-SSDOTTSWSA-N	131.219	0.757	0	40	ACAB	
Oc1ccccc1C1(O)CCNCC1	38251668	BFGQQXHUIXTRDT-UHFFFAOYSA-N	193.246	0.963	0	40	ACAB	in-vitro
C1C[C@H]2C[C@H]2N1	40449191	WSSDGZWSPMAECX-CRCLSJGQSA-N	83.134	0.368	0	40	ACAB	in-vitro
CCCN1C(=O)C[C@@H]1C(=O)O	42784312	ACZRXKUPZGCHOY-RXMQYKEDSA-N	157.169	0.082	0	40	ACAB	
C1CC[C@H](C2OCCO2)NC1	47844164	LXFXTYRJIBZVMU-SSDOTTSWSA-N	157.213	0.501	0	40	ACAB	in-vitro
CN1C(=O)NC(=O)[C@@H]1c1cccs1	49811606	NNOXEGCQIUBCFD-LURJTMIESA-N	196.231	0.971	0	40	ACAB	
CN(C)Cl	59154681	MAGVJLLHDZWQFM-UHFFFAOYSA-N	79.530	0.702	0	40	ACAB	
CC(=O)NCC(F)(F)F	59974244	GGFKQOQFSGPWBG-UHFFFAOYSA-N	141.092	0.685	0	40	ACAB	
C[C@@H]1CC[C@@](N)(CO)C1	70645230	BQLOTSKFDCQLRE-RQJHMYQMSA-N	129.203	0.496	0	40	ACAB	
N[C@H](CO)CCOc1ccccc1	70884635	IFARCTHCJDXCSH-VIFPVBQESA-N	181.235	0.775	0	40	ACAB	
Cn1nc(C2CC2)cc1CC(=O)O	72209557	UYPLEXRAASOZFR-UHFFFAOYSA-N	180.207	0.925	0	40	ACAB	
O=C(O)c1cncn1C[C@H]1CCCO1	75518734	ALZMDNNQKXBNDG-SSDOTTSWSA-N	196.206	0.760	0	40	ACAB	
CN1CCC[C@H]1COCCN	79390729	MUCQYMQWOXGHFU-QMMMGPOBSA-N	158.245	0.056	0	40	ACAB	
Cc1ncsc1[C@@H](N)CC(=O)O	82878922	DEXQLZAOQLYUII-YFKPBYRVSA-N	186.236	0.926	0	40	ACAB	
CC1(C)CNC[C@@]2(CCCOC2)O1	83472933	NCWMLZSTQKSBMD-SNVBAGLBSA-N	185.267	0.934	0	40	ACAB	in-vitro
CC(C)Cn1cc(C=O)nn1	85271619	WEEAFBUWHXMBRB-UHFFFAOYSA-N	153.185	0.747	0	40	ACAB	
CC1(C)CC[C@@H](CN)O1	95884034	DSYSNXJLIPLUNU-LURJTMIESA-N	129.203	0.903	0	40	ACAB	in-vitro
CO[C@@H](C)CNC1CCOCC1	96528791	GIFDNNLKNKGRLE-QMMMGPOBSA-N	173.256	0.790	0	40	ACAB	
CC(C)(C)OC(=O)[C@@H]1C[C@@H](N)CN1	140361517	RYKUNUFOGACBMW-RQJHMYQMSA-N	186.255	0.017	0	40	ACAB	
OC[C@@H]1CCOC[C@H]1F	211680939	SPFZJBOFKUZIMQ-NTSWFWBYSA-N	134.150	0.353	0	40	ACAB	
COC(=O)[C@H](C)[C@@H]1CCOC1	215535102	TVXUSAHBXVRWEH-RNFRBKRXSA-N	158.197	0.832	0	40	ACAB	
O=C(O)C1=CC2(C=C(C(=O)O)C2)C1	217714178	GWJZNSDTKWTCQU-UHFFFAOYSA-N	180.159	0.802	0	40	ACAB	
Nc1ccc2c(c1)OC[C@H](O)CO2	256051490	JJDGUEMXNNSDSW-SSDOTTSWSA-N	181.191	0.401	0	40	ACAB	
Cn1cnnc1CO[C@@H]1CCOC1	1222486879	DVRDFBPTRUTINA-SSDOTTSWSA-N	183.211	0.121	0	40	ACAB	
OCc1cnn(-c2ccccc2)n1	94112	FSQUEGQOOFGQGQ-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	in-vitro
CCOc1cc[nH]c(=O)c1	331926	BBHMRJVDQITBGF-UHFFFAOYSA-N	139.154	0.774	0	40	ACAB	
CCOC(=O)C[C@H](C)N1CC1	1667867	QTFXPUSOHNEUAS-ZETCQYMHSA-N	157.213	0.644	0	40	ACAB	
C[C@H]1CC(=O)[C@H](C)CN1	3099910	KZAGJHDAWXVDQX-RITPCOANSA-N	127.187	0.573	0	40	ACAB	
C[C@H]1C[C@H](CN)C[C@H](CO)C1	4713438	OCRWQOBBCGSFAT-XHNCKOQMSA-N	157.257	0.990	0	40	ACAB	
CC(C)NC(=O)N1CCOCC1	5498215	VGEHUCHOIFQYFR-UHFFFAOYSA-N	172.228	0.437	0	40	ACAB	
CCS(=O)(=O)Nc1cc(C)on1	5681044	GXBOOSDWDBWJCG-UHFFFAOYSA-N	190.224	0.745	0	40	ACAB	
COCc1cnccn1	5997972	DXLUAQMRYDUZCJ-UHFFFAOYSA-N	124.143	0.623	0	40	ACAB	
CP(C)(=O)[C@H](O)C(=O)O	6019408	UTDPHALOLFEIHB-BYPYZUCNSA-N	152.086	0.012	0	40	ACAB	in-vitro
CC1=C(O)[C@](C)(CO)OC1=O	6755147	YBPRNZMXDKHEDR-ZETCQYMHSA-N	158.153	0.126	0	40	ACAB	
CN(CCNN)Cc1ccccc1	19167031	NXIOUCKZOJSWKI-UHFFFAOYSA-N	179.267	0.582	0	40	ACAB	
CC(C)NC(=O)[C@@H]1CCCNC1	19413425	MQGOGOIJRYXDQI-MRVPVSSYSA-N	170.256	0.511	0	40	ACAB	in-vitro
OCCNCCNCc1ccccc1	22029364	PEORPEBHZUHNFF-UHFFFAOYSA-N	194.278	0.358	0	40	ACAB	
Cc1ccnc(NC=O)c1	23993722	ZGQMHGRVSDEWMO-UHFFFAOYSA-N	136.154	0.958	0	40	ACAB	
CCOC(=O)[C@H]1NC[C@H]2C[C@H]21	39115616	QJFZMDWMBRUEMA-QYNIQEEDSA-N	155.197	0.157	0	40	ACAB	
CCOC(=O)[C@@](C)(N)C(C)C	52883742	QOGBMWLDGSUFON-QMMMGPOBSA-N	159.229	0.923	0	40	ACAB	in-vitro
C1CC1CN1C[C@@H]2CN[C@H]1C2	71792298	DTPJXWHQYQJTDS-DTWKUNHWSA-N	152.241	0.648	0	40	ACAB	
CCn1cc(CCCNC(N)=O)cn1	72209891	BSGZMOCUQVQYBF-UHFFFAOYSA-N	196.254	0.504	0	40	ACAB	
N[C@@H]1CCC(=O)N[C@H]1[C@H]1CC=CCC1	72398140	WKBHYUFVNICKHH-NGZCFLSTSA-N	194.278	0.949	0	40	ACAB	
O=C(O)[C@@H]1CCc2oncc21	74343230	AQMWUQPZWRWAGH-SCSAIBSYSA-N	153.137	0.789	0	40	ACAB	
CC[C@@H](N)COCCCC(=O)O	74496787	ULCFNWUUBBYIBR-SSDOTTSWSA-N	175.228	0.605	0	40	ACAB	
NCC1([C@H](O)[C@H]2CCCO2)CCC1	85396499	LUQBIESYCPTVRL-RKDXNWHRSA-N	185.267	0.655	0	40	ACAB	
C1CC[C@@H](CCc2nnn[nH]2)OC1	95126441	ZIWCHSOHNCPCGA-ZETCQYMHSA-N	182.227	0.701	0	40	ACAB	
O=C1NCCc2nc(Cl)ncc21	95764279	USVGNPXUHPNAHM-UHFFFAOYSA-N	183.598	0.416	0	40	ACAB	
Nc1nnc(C(F)F)o1	95942434	HUTOZEAHMLMCRX-UHFFFAOYSA-N	135.073	0.589	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@H]1Oc1ncccn1	131650771	XGIWSRLRDVWIMX-HTQZYQBOSA-N	179.223	0.735	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@H]1[C@@H]2C(=O)O	238833222	ADRXIUGRBQVNBG-DBRKOABJSA-N	155.197	0.444	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC(=O)C[C@@H](C1)N2	265540763	SNKPKPDVRHEYCW-RNLVFQAGSA-N	197.234	0.259	0	40	ACAB	
O=C1NCC[C@@H]1Oc1ncccc1F	585653808	LDQGGKHZVCESCW-ZETCQYMHSA-N	196.181	0.488	0	40	ACAB	
O=C1CNC(=O)N1C[C@@]12CCC[C@@H]1C2	693525618	UAOOMTGBCNLHKQ-XCBNKYQSSA-N	194.234	0.728	0	40	ACAB	
CO[C@H]1CCCCN1C=O	2539406	GMXVFNHJKDDELJ-ZETCQYMHSA-N	143.186	0.601	0	40	ACAB	
C[C@H](N)CCC(=O)O	3581353	ABSTXSZPGHDTAF-BYPYZUCNSA-N	117.148	0.198	0	40	ACAB	biogenic,in-vivo
CCOC(=O)[C@H]1C[C@@H](C)CN1	4203179	DIBKCNKVDZNMDH-RNFRBKRXSA-N	157.213	0.548	0	40	ACAB	in-vitro
O=C1CC(c2ccccc2)=NCCN1	5105604	ZRQNIFBRAMYXBT-UHFFFAOYSA-N	188.230	0.996	0	40	ACAB	
NC(=O)[C@@H]1CC=CCC1	5189163	VSCLUBLXOWRBCQ-ZCFIWIBFSA-N	125.171	0.828	0	40	ACAB	
CC[C@H](O)[C@@H](C)C(=O)O	5923127	NVIHALDXJWGLFD-UHNVWZDZSA-N	132.159	0.478	0	40	ACAB	in-man
COc1ccc(-n2nnnc2O)cc1	6556064	DPZJKSMEBAQFHR-UHFFFAOYSA-N	192.178	0.377	0	40	ACAB	
O[C@H]1C[C@@H]2C[C@H]1C[C@H]2O	15858163	YHUQPGPXJUVMNN-ZTYPAOSTSA-N	128.171	0.138	0	40	ACAB	
CC(C)(C)[C@@H](O)CN1CCNCC1	22043787	YYZISBUWORXDCV-VIFPVBQESA-N	186.299	0.299	0	40	ACAB	in-vitro
CCOC(=O)[C@H](N)CSC	29786513	SOUTVWYPVSFHNV-RXMQYKEDSA-N	163.242	0.240	0	40	ACAB	
N[C@H]1CCN(C[C@@H]2CCCO2)C1	33426868	NYJZFNSJOYJMIX-IUCAKERBSA-N	170.256	0.198	0	40	ACAB	
COC(=O)C[C@@H](C)NCCN(C)C	35748609	CNZRAHNVMOZVFC-MRVPVSSYSA-N	188.271	0.089	0	40	ACAB	
C[C@](N)(C(N)=O)c1ccccc1Cl	37460062	GGLKXZUCELZHSZ-SECBINFHSA-N	198.653	0.999	0	40	ACAB	
COC(OC)[C@@H]1CCCO1	37624045	FPOLAVLUVREOJE-LURJTMIESA-N	146.186	0.784	0	40	ACAB	in-vitro
Cc1nn(C)c(=S)[nH]1	39191261	FPTMVKXIMZNRJX-UHFFFAOYSA-N	129.188	0.786	0	40	ACAB	
COc1ncccc1-c1n[nH]c(N)n1	40163948	UQPHCMZMQIZRMD-UHFFFAOYSA-N	191.194	0.458	0	40	ACAB	
CNC(=O)Cc1cccc(O)c1	42417921	WZJCFSUUTUYLKJ-UHFFFAOYSA-N	165.192	0.681	0	40	ACAB	in-vitro
O=C(O)C(=O)c1c[nH]c2cccnc12	45328805	KZECFOSVDBEZOG-UHFFFAOYSA-N	190.158	0.830	0	40	ACAB	
Cc1cc(O[C@H]2CCNC2)ncn1	51868626	GNJBJAFSKNSHGB-QMMMGPOBSA-N	179.223	0.526	0	40	ACAB	
Nc1ccccc1CN1CCNC1=O	54035986	FKWWNHWUJDMUPG-UHFFFAOYSA-N	191.234	0.794	0	40	ACAB	in-vitro
NC(=O)c1nccc2c(N)cccc12	57219174	XCQGNCOUTBAXIY-UHFFFAOYSA-N	187.202	0.916	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@H](C)N	72208151	LDMSWPARUFWQGE-RITPCOANSA-N	144.218	0.106	0	40	ACAB	
Cc1cc(CO)cnc1N	72222036	GPBBLGWKSBXTQF-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	
COc1cc([C@H](N)CO)ccn1	75085403	AHCHLOHTGRFVDW-SSDOTTSWSA-N	168.196	0.082	0	40	ACAB	
COC(=O)c1ccc2c(c1)C(=O)NC2	82046866	FOUXXPLZXKYJRB-UHFFFAOYSA-N	191.186	0.717	0	40	ACAB	in-vitro
NC1(CCC(=O)O)CCOCC1	82399731	GUFBERGQLGMHOV-UHFFFAOYSA-N	173.212	0.359	0	40	ACAB	
O=C(O)[C@@H]1CCC2(CC2)N1	84304481	LQUHGXCDHRASRF-YFKPBYRVSA-N	141.170	0.356	0	40	ACAB	
CCOC(=O)c1ccc2cncnn12	91691387	IZDNAOKQVDSBEB-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	
Cc1nc([C@@H](N)C(C)C)nn1C	95534817	PSUGFCJHPYWKGC-ZETCQYMHSA-N	168.244	0.779	0	40	ACAB	
CC(C)Oc1cc(CO)on1	96529611	BFDWDQUBBDTAAE-UHFFFAOYSA-N	157.169	0.954	0	40	ACAB	
O=C(O)c1cccc2c(=O)[nH][nH]c12	100720208	BKYMFKQYOGIKIH-UHFFFAOYSA-N	178.147	0.554	0	40	ACAB	
COCCN1C[C@@H]2CNC[C@H](C2)C1	103710732	DUQFKKAXAPVNPV-UWVGGRQHSA-N	184.283	0.174	0	40	ACAB	
COC1(CCN)CCC1	107395920	GKWJFCGWXPPRHY-UHFFFAOYSA-N	129.203	0.904	0	40	ACAB	in-vitro
c1cnn(C[C@@H]2CCCNC2)n1	108285932	PAHAGNVNAJBUTE-MRVPVSSYSA-N	166.228	0.278	0	40	ACAB	
CC[C@H]1C[C@H](O)CN1CC	201029752	VPAOBYKJVFOOLP-YUMQZZPRSA-N	143.230	0.852	0	40	ACAB	
N[C@@H]1CCNC[C@H]1C(F)(F)F	211400985	GBIFNTCMJZGUTC-RFZPGFLSSA-N	168.162	0.486	0	40	ACAB	
COCCc1ccc(CO)n1C	226030106	XCQXRGHYGPTVPD-UHFFFAOYSA-N	169.224	0.706	0	40	ACAB	
O=C(O)c1cc([C@H]2CCCN2)n[nH]1	258420551	DVAPWWUHGWPSKS-RXMQYKEDSA-N	181.195	0.532	0	40	ACAB	
CCCn1nc(C(=O)O)cc1C(=O)O	408717611	KIRISSGKMQJPAM-UHFFFAOYSA-N	198.178	0.690	0	40	ACAB	
CCCc1noc(C(O)O)n1	575440662	FVYYOGZJIRVJMR-UHFFFAOYSA-N	158.157	0.005	0	40	ACAB	
O=C(O)C12CCCC(O)(C1)C2	689685172	MMEIMLFOZNRPRC-UHFFFAOYSA-N	156.181	0.766	0	40	ACAB	
CN(C)c1nnc(-c2cn[nH]c2N)o1	1395784	NBESFYMHEFCHIV-UHFFFAOYSA-N	194.198	0.108	0	40	ACAB	
NC(=O)c1ccc(NC=O)cc1	1632604	MEEUIUBGDYVLCV-UHFFFAOYSA-N	164.164	0.354	0	40	ACAB	
C[C@@]1(CO)C[C@@]1(C)CO	1669200	JGVOYNDMSZTGRV-BQBZGAKWSA-N	130.187	0.387	0	40	ACAB	
NC[C@@H](CC(=O)O)c1ccco1	13823753	PNVONHQAGBQVCW-ZCFIWIBFSA-N	169.180	0.797	0	40	ACAB	
COc1cc(C(CO)CO)ccc1O	15112882	UIDMTMWJXFPCFC-UHFFFAOYSA-N	198.218	0.469	0	40	ACAB	biogenic
NC[C@@H]1CCN(CC2CC2)C1	19431197	JNJVLPZPLBFBLT-VIFPVBQESA-N	154.257	0.677	0	40	ACAB	
Cc1n[nH]c(SCCC(=O)O)n1	20396132	FCSMOXUAVKGBDP-UHFFFAOYSA-N	187.224	0.680	0	40	ACAB	
C1CCN2CCCNC[C@@H]2C1	21378602	BCCYMYGTHPEHED-VIFPVBQESA-N	154.257	0.834	0	40	ACAB	
CC(C)c1ncc(C(=O)O)c(=O)[nH]1	22124069	SREWNDKSRPDGQB-UHFFFAOYSA-N	182.179	0.592	0	40	ACAB	biogenic,in-vitro
NC[C@H](O)COc1ccc(F)cc1	22176649	LKRGICBCCHGVLQ-QMMMGPOBSA-N	185.198	0.524	0	40	ACAB	in-vitro
N[C@H](CC(=O)O)C1CC=CC1	26896306	VLYOLIQXMLIIHK-SSDOTTSWSA-N	155.197	0.755	0	40	ACAB	
C1CNCC[C@H](N2CCOCC2)C1	35270231	GXTOUPLOWMLMMH-SNVBAGLBSA-N	184.283	0.461	0	40	ACAB	in-vitro
CC[C@H]1CN(CCN)CCO1	36769219	BTZHHAQXTCOKOC-QMMMGPOBSA-N	158.245	0.056	0	40	ACAB	
COCCCO[C@@H]1CCNC1	42776077	RKTZFZWVACHUCH-MRVPVSSYSA-N	159.229	0.401	0	40	ACAB	
CC(C)(C)C(=O)N1CC[C@H](CN)C1	50246068	DGFLJEADWWWFGE-MRVPVSSYSA-N	184.283	0.840	0	40	ACAB	in-vitro
CSC[C@H]1CCNC1	51891067	DLRXQZPIZMUQQC-LURJTMIESA-N	131.244	0.959	0	40	ACAB	in-vitro
Cn1c([C@H]2CCCNC2)n[nH]c1=S	57218744	XCWRIRMCKWOSIV-LURJTMIESA-N	198.295	0.945	0	40	ACAB	in-vitro
CN(C)C(=O)c1cc(C2CC2)[nH]n1	58370253	WXEXSENATHMCMO-UHFFFAOYSA-N	179.223	0.989	0	40	ACAB	
Cc1ncc(C(=O)O)cc1C(=O)O	67176119	UIGBPUBMNDUKPL-UHFFFAOYSA-N	181.147	0.786	0	40	ACAB	in-vitro
CN1CC[C@@H](NCc2ccco2)C1=O	70582910	QFNKDKOFXQFPAJ-SECBINFHSA-N	194.234	0.600	0	40	ACAB	
C[C@H](N)c1nccc(N)n1	70628866	KOYLGWGAZNKTMG-BYPYZUCNSA-N	138.174	0.079	0	40	ACAB	
C[C@]1(CO)CCCCN1	71372381	RPUZRRCAXCJUNW-SSDOTTSWSA-N	129.203	0.511	0	40	ACAB	in-vitro
CC(C)([C@@H](CN)CO)N1CCCC1	72210342	BHHSEOJXMSSBPF-VIFPVBQESA-N	186.299	0.428	0	40	ACAB	
O=C1C[C@@H](O)[C@H](O)c2ccccc21	77031618	NOCQQUBFJURTDN-NXEZZACHSA-N	178.187	0.667	0	40	ACAB	biogenic
CC(C)N(CCN)Cc1cnccn1	79431744	XDXSYQPMCZUETK-UHFFFAOYSA-N	194.282	0.646	0	40	ACAB	
Cc1cn2c(n1)C[C@H](C(=O)O)CC2	82396675	NBENMZXEKNZGRK-SSDOTTSWSA-N	180.207	0.839	0	40	ACAB	
Cc1n[nH]c2cc(C(=O)O)ncc12	82398503	USZBZOWDWDEAQW-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	
CN(C)C(=O)OC[C@@H]1CCCCN1	86229846	GFXDYFPFDQSAMZ-QMMMGPOBSA-N	186.255	0.827	0	40	ACAB	in-vitro
Cc1nc(C(=O)NC2COC2)cs1	87196102	DWPSFQSRNSVOBN-UHFFFAOYSA-N	198.247	0.580	0	40	ACAB	
C[C@@H]1C[C@@]1(CN)[C@H](O)C1CC1	96527102	WFORLZMGKUDOGY-VDAHYXPESA-N	155.241	0.742	0	40	ACAB	
CCOc1cc(CO)on1	96529607	YAVMMTKCMJXRET-UHFFFAOYSA-N	143.142	0.566	0	40	ACAB	
O=C1CC(=O)N2C=CC=C(Cl)C2=N1	100255943	PXSJCZNMHGEBPL-UHFFFAOYSA-N	196.593	0.794	0	40	ACAB	
N#CC1CCN(C2CCNCC2)CC1	145923216	ANDRXMAVSOONTQ-UHFFFAOYSA-N	193.294	0.974	0	40	ACAB	
CCN[C@@H]1CC[C@@H](C(=O)O)C1	217903375	IHNBQQTXVXVIGW-RNFRBKRXSA-N	157.213	0.849	0	40	ACAB	
COc1ccnc(N)c1C	238385067	QWIFMIHJFWVFHL-UHFFFAOYSA-N	138.170	0.981	0	40	ACAB	
CN(CC1(F)CC1)C1CNC1	306347488	QXCMLAMBNJXICI-UHFFFAOYSA-N	158.220	0.392	0	40	ACAB	
COC(=O)[C@]12CCCC[C@@H]1CNC2	307387884	FJDHBNIQGCUZSC-SCZZXKLOSA-N	183.251	0.939	0	40	ACAB	
N[C@@H](CC12CC(F)(C1)C2)C(=O)O	584883993	QAKPBWVGMXTELO-JADALISFSA-N	173.187	0.681	0	40	ACAB	
CN1N=NN2CC=CC=C12	1598330	JHFIWCTXESKYAB-UHFFFAOYSA-N	136.158	0.927	0	40	ACAB	
O=c1[nH]nc(-c2ccccc2)n1O	1645984	LDQUXIWHMSINFK-UHFFFAOYSA-N	177.163	0.476	0	40	ACAB	
CCCCNC(=O)/C=C/C(=O)O	1671518	BEWIWYDBTBVVIA-SNAWJCMRSA-N	171.196	0.544	0	40	ACAB	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	4537915	MYYLMIDEMAPSGH-NKWVEPMBSA-N	184.191	0.826	0	40	ACAB	
CC(C)CN1CCC(=O)NC1=O	4706378	YNRKNLWUZNZMLJ-UHFFFAOYSA-N	170.212	0.584	0	40	ACAB	
Cc1cc[n+](C[C@@H](C)C(=O)O)[nH]1	6203422	ARJKQIWTIXNRAC-ZCFIWIBFSA-O	169.204	0.331	0	40	ACAB	
N[C@@H](CCO)c1ccncc1	8701054	OPSDHGDMFGAHPA-QMMMGPOBSA-N	152.197	0.464	0	40	ACAB	
Oc1nc2ccccc2n2cnnc12	8857596	NPVOJIUIIYMCKF-UHFFFAOYSA-N	186.174	0.983	0	40	ACAB	
CCN1C(=O)[C@H]2CCCN2C1=O	12950529	NUDFGIGJABCLBQ-ZCFIWIBFSA-N	168.196	0.433	0	40	ACAB	
COc1ccc(N2NOC(=N)N2)cc1	17063702	QTSSFKTWKBTCEO-UHFFFAOYSA-N	194.194	0.391	0	40	ACAB	
CCCS(=O)(=O)[C@@H](C)C(=O)O	19483347	MRNYYZAKYTZNIZ-YFKPBYRVSA-N	180.225	0.284	0	40	ACAB	in-vitro
CN1CCN(CCCCCCN)CC1	19794299	HRFYIPUFMIMABI-UHFFFAOYSA-N	199.342	0.753	0	40	ACAB	
CN(C)C(=O)CNCC1CC1	20037472	AGNBVOXNVSLNLT-UHFFFAOYSA-N	156.229	0.074	0	40	ACAB	in-vitro
CCOC(=O)c1nccnn1	31776762	BSPOWIFCNQWLIQ-UHFFFAOYSA-N	153.141	0.048	0	40	ACAB	
NCCSCCSCCN	33902860	JFODQDKKGQHJBB-UHFFFAOYSA-N	180.342	0.370	0	40	ACAB	
O=Cc1ccc(N2CCNCC2)nc1	40538653	MGVFUNNLLQJZKP-UHFFFAOYSA-N	191.234	0.304	0	40	ACAB	
CCC(=O)C1CCNCC1	41166948	IKRIFOGVLOSHNH-UHFFFAOYSA-N	141.214	0.965	0	40	ACAB	
CN(C)C1CC1	41362120	DYVUNUQDYHPXSU-UHFFFAOYSA-N	85.150	0.710	0	40	ACAB	
CNC(=O)CN1C[C@@H](C)C[C@H](C)C1	41363032	OQDNVVQCKWELKM-IUCAKERBSA-N	184.283	0.710	0	40	ACAB	
COC(=O)[C@@H]1CCC[C@H](CO)C1	43879500	JNCPTEDQFZOIHX-JGVFFNPUSA-N	172.224	0.958	0	40	ACAB	
COCCNCc1cc(C)nn1C	53292997	BQLWBQVBNISFMU-UHFFFAOYSA-N	183.255	0.465	0	40	ACAB	
CN(C)C(=O)C1CCC(C(=O)O)CC1	59627136	LZSWPZWDUZTSDZ-UHFFFAOYSA-N	199.250	0.966	0	40	ACAB	in-vitro
Nc1c(Cl)ncnc1-n1cccn1	62364768	JYWNPMFSFQCQNL-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	in-vitro
Cn1c(=O)oc2cc(CO)ccc21	69803633	NTKDDPUSWDZXKZ-UHFFFAOYSA-N	179.175	0.624	0	40	ACAB	in-vitro
COCC(=O)N1C[C@H](C)O[C@H](C)C1	70222892	ZBXQSQXCPYTIRB-OCAPTIKFSA-N	187.239	0.269	0	40	ACAB	
C[C@H]1CN(c2ncccc2N)CCN1	71976815	QDOPQEMRECGUHM-QMMMGPOBSA-N	192.266	0.462	0	40	ACAB	
CC(=O)[C@@H]1NCCC[C@@H]1C	72233187	QVRPZVLGVSNFDF-POYBYMJQSA-N	141.214	0.964	0	40	ACAB	
O=COCCCF	72265733	BGYKNOPQMVSSJU-UHFFFAOYSA-N	106.096	0.519	0	40	ACAB	
CC(C)(C)OC(=O)[C@@H](N)CCCN	79670621	KZDKDSWGCFVJCE-ZETCQYMHSA-N	188.271	0.394	0	40	ACAB	
Cn1cc(C(N)c2cnn(C)c2)cn1	83572666	VGPYJBBIQYUGIH-UHFFFAOYSA-N	191.238	0.202	0	40	ACAB	
Cc1cn2cccc2c(=O)[nH]1	85224168	UFPFDAGNGQBOAF-UHFFFAOYSA-N	148.165	0.936	0	40	ACAB	
Cc1ccc(NCCN)nn1	91243643	LPLWTVKVCSZUJY-UHFFFAOYSA-N	152.201	0.156	0	40	ACAB	in-vitro
CC(C)C[C@H]1Cn2nncc2C(=O)N1	91690509	NHVRXIOQJXUVTO-ZETCQYMHSA-N	194.238	0.436	0	40	ACAB	
O=C(O)[C@]1(O)C[C@H]2C=C[C@H]1C2	100042500	JSMFWZNMLQZDHK-HAFWLYHUSA-N	154.165	0.398	0	40	ACAB	
CN1CCC(N[C@H]2CCC[C@H]2N)CC1	218881712	OOBJDOJCBUPTQG-MNOVXSKESA-N	197.326	0.550	0	40	ACAB	
O=S1(=O)CCNC2(CCCC2)C1	306145377	CUOJAHSYIOQVPV-UHFFFAOYSA-N	189.280	0.317	0	40	ACAB	
Cn1ncc2c1C[C@@H](C(=N)N)CCC2	575424532	MEOXTUAALIUKSK-ZETCQYMHSA-N	192.266	0.851	0	40	ACAB	
N[C@@H]1CCCc2c[nH]nc2C1	575424838	OOFBUZHQERUFCB-SSDOTTSWSA-N	151.213	0.616	0	40	ACAB	
Cn1nccc1[C@H]1C[C@H]1C(N)=O	585148631	WNYSJRZMTYUVLS-NTSWFWBYSA-N	165.196	0.009	0	40	ACAB	
Cc1nsc(N(C)[C@@H]2CC[C@H]2O)n1	585297978	NKRLIMZEXDTMKL-RNFRBKRXSA-N	199.279	0.806	0	40	ACAB	
Cc1nccc(OC[C@H]2CCO2)n1	1888834669	BRDKCFYUEFFAMW-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
C[n+]1cc(C(=O)O)ccc1S	335031	ROBABHWFPHHGHX-UHFFFAOYSA-O	170.213	0.498	0	40	ACAB	
CNc1cncnc1N	1654212	XVKFIARTOSQEIY-UHFFFAOYSA-N	124.147	0.101	0	40	ACAB	
COC(=O)CCN1CCC1	1756759	RDELIYPIRSMXOH-UHFFFAOYSA-N	143.186	0.255	0	40	ACAB	
O=C(O)/C=C/c1ccc(CO)o1	2504897	FAWJSEHMOMAQHG-ONEGZZNKSA-N	168.148	0.870	0	40	ACAB	
N[C@@H]1CCC[C@H]1CC(=O)O	4202469	IMDAVSSIQLXONL-NTSWFWBYSA-N	143.186	0.589	0	40	ACAB	
CC1(C)C[C@H](O)[C@@H]2O[C@@H]2C1	5706437	OFYFZVMSDXIGBY-XVMARJQXSA-N	142.198	0.935	0	40	ACAB	
COC(=O)/C(=C/Cl)NC(C)=O	12417409	ZRKWYVBZXVWMGX-HYXAFXHYSA-N	177.587	0.376	0	40	ACAB	
COc1ccc(O)cc1N	13346699	HEAHXMOKYXTEID-UHFFFAOYSA-N	139.154	0.983	0	40	ACAB	in-vitro
c1cnc(-c2nnco2)cn1	13628458	CWNIWUFNNYKCEW-UHFFFAOYSA-N	148.125	0.527	0	40	ACAB	
CCn1c(CN)cnc1C	17810678	WIRJLFYNFLZINJ-UHFFFAOYSA-N	139.202	0.670	0	40	ACAB	
CC(C)(CO)COC(N)=O	26898280	JBWNSUPYJSWHTN-UHFFFAOYSA-N	147.174	0.100	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](C)CN1	32228291	SYHDOELXGHCIOB-WDSKDSINSA-N	143.186	0.157	0	40	ACAB	
CN1C(=O)COc2ccc(CN)cc21	36258776	FSQKKHDRRCAMMU-UHFFFAOYSA-N	192.218	0.501	0	40	ACAB	in-vitro
CC[C@@H]1CNC[C@@H](C)O1	36673146	JEIHFHDCQHZFAO-RNFRBKRXSA-N	129.203	0.773	0	40	ACAB	in-vitro
O=C(O)c1ccc(OCC2CC2)nn1	37461779	YXVGYKVIQUZTET-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	
O[C@@H]1COC[C@H]1Nc1cccc(F)c1	37878748	IHVBLEKVRFRKKG-NXEZZACHSA-N	197.209	0.997	0	40	ACAB	
O=C(O)[C@H]1CCCc2nc[nH]c21	39133246	QHDJNTMMLRRWHA-YFKPBYRVSA-N	166.180	0.914	0	40	ACAB	in-vitro
CCCN(CC1CC1)S(N)(=O)=O	42238358	SQEZOSHAEBWEKR-UHFFFAOYSA-N	192.284	0.312	0	40	ACAB	in-vitro
NCCc1cc(F)ccn1	44373835	LDUANTAQOSPAKO-UHFFFAOYSA-N	140.161	0.722	0	40	ACAB	
Cc1nnn(C)c1Br	51943307	GAVNHCHZNVNYMQ-UHFFFAOYSA-N	176.017	0.886	0	40	ACAB	
O=C(O)C1CN(C2CCOCC2)C1	70569548	MEBCIJXUBXBFEL-UHFFFAOYSA-N	185.223	0.182	0	40	ACAB	
Cn1ccc(C(=O)n2ccnc2)n1	72209505	WTVKVPALKUKXNM-UHFFFAOYSA-N	176.179	0.305	0	40	ACAB	
COCc1nc2n(n1)CCC[C@@H]2N	75772104	PSIAIVOVWIDFHU-LURJTMIESA-N	182.227	0.218	0	40	ACAB	
CC(=O)N1CCC(CNC2CC2)CC1	79437503	HQTMJSPTRQADGK-UHFFFAOYSA-N	196.294	0.997	0	40	ACAB	
CCOC(=O)C[C@H](C)CN	80574785	WDSJSQKWRWJLCD-LURJTMIESA-N	145.202	0.534	0	40	ACAB	in-vitro
Nc1ncc(-c2ccn[nH]2)cn1	82405096	LEIAVYQZPVIQCX-UHFFFAOYSA-N	161.168	0.449	0	40	ACAB	
NCc1nncn1Cc1ccccc1	82530135	VPQZDTFKHTXSQV-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
Cc1ocnc1CN1CCNCC1	82635182	ALMLRHBBDXINTB-UHFFFAOYSA-N	181.239	0.388	0	40	ACAB	
COC1(CN)CCSCC1	85100152	RWYQDCPAKAXOMQ-UHFFFAOYSA-N	161.270	0.857	0	40	ACAB	
N[C@]1(c2ccccc2)CCC(=O)NC1	88190048	GQXNAQVGQWRIEI-LLVKDONJSA-N	190.246	0.751	0	40	ACAB	
O=Cc1ccnn1CCF	95098580	WMKZXGFPUBBKBW-UHFFFAOYSA-N	142.133	0.665	0	40	ACAB	
COC(=O)c1cc(O)cnc1OC	95803917	CJKGUIVWBPDZOZ-UHFFFAOYSA-N	183.163	0.582	0	40	ACAB	
COC(=O)[C@]1(N)CCC[C@H]2C[C@@H]21	107404633	RFYWSIZDLVCDGH-ZKWXMUAHSA-N	169.224	0.677	0	40	ACAB	
O=C1C[C@H](C(F)(F)F)C(=O)N1	110749183	RXCNHBZNSDGPRB-REOHCLBHSA-N	167.086	0.211	0	40	ACAB	
O=C1NC[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	141545132	MIXVSGBMFDKKEX-RULNZFCNSA-N	149.193	0.555	0	40	ACAB	
CC(C)[C@@H](N)C(=O)C1CC1	159582585	OIUXRCBKXRFLIY-SSDOTTSWSA-N	141.214	0.949	0	40	ACAB	
CC(=O)N1CCCC2(CCNCC2)C1	211340098	LMIQQCXCHGNFHF-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	
Cn1cc(-c2ncccc2CN)cn1	215687871	IMQWGEOUTNHKPA-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
CS(=O)(=O)N1OC2CCC1CC2	606263870	MHRWADCTALMZKZ-UHFFFAOYSA-N	191.252	0.504	0	40	ACAB	
Cn1cc([C@@H]2CCCNC2)ccc1=O	706700799	GBUVVDVKMKXTQZ-SECBINFHSA-N	192.262	0.852	0	40	ACAB	
C[C@]1(CO)CCCC12OCCO2	5031394	RIJUNJAKFNPXJF-MRVPVSSYSA-N	172.224	0.912	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2[C@@H]3CC[C@H]2[C@H]1C3=O	5600504	DJXDALFGIUAWMQ-OZRXBMAMSA-N	180.203	0.932	0	40	ACAB	
OCC(CO)c1ccc2c(c1)OCO2	15112897	CKDSCAKQBRZWHH-UHFFFAOYSA-N	196.202	0.484	0	40	ACAB	biogenic
CNC(=O)[C@H]1CCC[C@H](N)C1	19408179	HUKSSOUCHOYHIQ-BQBZGAKWSA-N	156.229	0.250	0	40	ACAB	
CN[C@H]1CN2CCC1CC2	20070624	UWBYHCLTULMDDX-QMMMGPOBSA-N	140.230	0.300	0	40	ACAB	in-vitro
N[C@@H](CO)Cc1ccc(F)cc1	20268025	NHOCAYQCFORHNF-SECBINFHSA-N	169.199	0.688	0	40	ACAB	in-vitro
O=C(O)C[S@](=O)Cc1ccco1	21992928	BMFMTNROJASFBW-LBPRGKRZSA-N	188.204	0.613	0	40	ACAB	
COC(=O)CC(=O)CC(OC)OC	34618753	NCTPSMGGHUKBKX-UHFFFAOYSA-N	190.195	0.128	0	40	ACAB	
CC[C@H](C)[C@@H](NC(C)=O)C(=O)OC	36404594	JPQWQTHLAKUOOA-POYBYMJQSA-N	187.239	0.710	0	40	ACAB	
CCCC(=O)NCc1nc(C)no1	44454055	CCPOIYDLOZIGJT-UHFFFAOYSA-N	183.211	0.794	0	40	ACAB	
Nc1cccc2[nH]c(=O)cnc12	45823639	UNKJKGPIDUUPDM-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
NC[C@@H](OCCO)c1ccccc1	59296764	FGUNBAYYBGZTAN-SNVBAGLBSA-N	181.235	0.695	0	40	ACAB	
Cc1c[nH]nc1[C@@]1(C)CNCCO1	72344524	TVZZAMZVHCYDLU-SECBINFHSA-N	181.239	0.553	0	40	ACAB	
CO[C@H](C)c1noc(CN)n1	72417681	NMQGVCOWNSRMSZ-SCSAIBSYSA-N	157.173	0.236	0	40	ACAB	
Cn1c(=O)[nH]c2ccsc21	82046516	CZLSEXFVHQKUKI-UHFFFAOYSA-N	154.194	0.928	0	40	ACAB	
CCn1cccc1CN1CCNCC1	82637145	CZQNGVMZLYOXKD-UHFFFAOYSA-N	193.294	0.913	0	40	ACAB	
Cc1cnn(C)c1CN	82848127	QRSNOVQJNRMPPI-UHFFFAOYSA-N	125.175	0.187	0	40	ACAB	
CC(C)(C)n1nnc(C=O)n1	84253684	NRYLMRXRSFJEAN-UHFFFAOYSA-N	154.173	0.241	0	40	ACAB	
O=C(O)C12CCC(O)(CC1)C2	84325815	VKGAUWRAKOCURG-UHFFFAOYSA-N	156.181	0.766	0	40	ACAB	
CC(C)(C)OC(=O)[C@@](C)(O)CN	85231752	SDTIYVJWKYSYDC-QMMMGPOBSA-N	175.228	0.038	0	40	ACAB	in-vitro
O=C(NC1COC1)c1ccccn1	87196049	XHCUSXIFUCGZJC-UHFFFAOYSA-N	178.191	0.210	0	40	ACAB	
Nc1nc(N)c2ncccc2n1	88077693	CMMSUVYMWKBPQK-UHFFFAOYSA-N	161.168	0.189	0	40	ACAB	
CC(C)Oc1ccnc(CN)n1	95635314	PDXFKTCHYFLJSE-UHFFFAOYSA-N	167.212	0.723	0	40	ACAB	in-vitro
O=C(O)[C@H]1[C@@H]2CC[C@H](C2)[C@H]1C(=O)O	100010606	IVVOCRBADNIWDM-GBNDHIKLSA-N	184.191	0.818	0	40	ACAB	
O=C1[C@H]2[C@@H]3[C@H]4[C@H]2C(=O)[C@@H]2[C@@H]4C[C@@H]3[C@@H]12	100487938	WTUFOKOJVXNYTJ-UXPCWHEFSA-N	174.199	0.512	0	40	ACAB	
CN1C[C@H]2[C@@H]3CC[C@H](O3)[C@H]2C1	104246566	STWMHVVDPXYBBX-KZVJFYERSA-N	153.225	0.725	0	40	ACAB	
NC[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1CN	104381131	PNVJCDFWKGDJBZ-AATLWQCWSA-N	166.268	0.732	0	40	ACAB	
O=C(O)c1coc2c1C(=O)NCC2	107127889	GSTJMIFWMFSDCA-UHFFFAOYSA-N	181.147	0.264	0	40	ACAB	
O[C@@H]1CCN[C@@H]1Cc1ccccc1	107165888	FLYGBVQBEQQUPQ-GHMZBOCLSA-N	177.247	0.952	0	40	ACAB	
COC(=O)[C@@H](C)[C@@H]1CCCNC1	107333080	TTYJHBMVCJYYQI-JGVFFNPUSA-N	171.240	0.795	0	40	ACAB	in-vitro
COCCn1cc(/C=C/C(=O)O)cn1	144511137	HTZZOVXSTZMOLK-NSCUHMNNSA-N	196.206	0.627	0	40	ACAB	
CNC(=O)[C@H](C)[C@H]1CCCCN1	217523257	SHJGXZUOGADFJM-HTQZYQBOSA-N	170.256	0.511	0	40	ACAB	
CCOC(=O)[C@H]1CC2(CC2)CN1	256050887	GWUNCPVCIYBRIV-SSDOTTSWSA-N	169.224	0.692	0	40	ACAB	
C[Si]1(C)CC[C@](O)(CN)C1	584905847	MCQBLONXFQXNFY-ZETCQYMHSA-N	159.305	0.788	0	40	ACAB	
NC(=O)COc1ccc(CO)cc1	505520	DCDFOWDJQPLENL-UHFFFAOYSA-N	181.191	0.043	0	40	ACAB	
C[C@@H](N)CCCO	1587835	JAXJUENAJXWFBX-RXMQYKEDSA-N	103.165	0.106	0	40	ACAB	in-vitro
O=C1CCC(=O)C12CCNCC2	1729719	DXSVIVLMRAWPIM-UHFFFAOYSA-N	167.208	0.288	0	40	ACAB	
COc1nc(S)nc(OC)n1	2034097	URMGKEIMVQSNIY-UHFFFAOYSA-N	173.197	0.178	0	40	ACAB	
O=C(O)c1ccc2no[n+]([O-])c2c1	4860505	BGFDDZZBXBIHJI-UHFFFAOYSA-N	180.119	0.159	0	40	ACAB	
C/C(N)=C\c1nc(=O)ccs1	5760603	MCXQCBHWZRRHCU-SNAWJCMRSA-N	168.221	0.823	0	40	ACAB	
Cc1ccnnn1	6072002	FXKQPQOOZSXQAG-UHFFFAOYSA-N	95.105	0.180	0	40	ACAB	
Cc1c2cn[nH]c(=O)c2c(C)n1C	10021440	YHMCEAGPNVSJHN-UHFFFAOYSA-N	177.207	0.878	0	40	ACAB	in-vitro
Cn1nc(C2CC2)cc1C(N)=O	12397031	HJHMNVAAOJNHMV-UHFFFAOYSA-N	165.196	0.396	0	40	ACAB	
N[C@H](C1CC1)[C@@H]1COCCO1	17764788	CMGDXLIPLTXFAJ-JGVFFNPUSA-N	157.213	0.139	0	40	ACAB	
NNC[C@H]1Cc2ccccc2O1	19272959	OGHOJGHGIKGEPH-MRVPVSSYSA-N	164.208	0.453	0	40	ACAB	
C[C@@H](NN)c1ccco1	19402553	IQUWKHHFHMOVKD-RXMQYKEDSA-N	126.159	0.804	0	40	ACAB	
NS(=O)(=O)c1cc2ccccc2[nH]1	27852974	RYMYQAMZUWJAEO-UHFFFAOYSA-N	196.231	0.815	0	40	ACAB	
NS(=O)(=O)/C=C\c1ccccc1	31659471	SHPHBMZZXHFXDF-SREVYHEPSA-N	183.232	0.946	0	40	ACAB	
Nc1cccc2c1NC(=O)CO2	31947298	GXGYWLOHPYNWFE-UHFFFAOYSA-N	164.164	0.600	0	40	ACAB	in-vitro
O=C1CCN2CCC1CC2	33943700	QLOVQJFVRRNQPK-UHFFFAOYSA-N	139.198	0.671	0	40	ACAB	
COC(=O)[C@@H](N)Cc1cccnc1	35529685	JQPVBKDLAQDFFY-QMMMGPOBSA-N	180.207	0.124	0	40	ACAB	
NCCc1nc(-c2ncccn2)no1	36814771	BSFJRIDHRKHNAX-UHFFFAOYSA-N	191.194	0.028	0	40	ACAB	
N[C@H]1Cc2ccccc2C[C@@H]1O	39136178	DZFUCWJCVNOGJS-UWVGGRQHSA-N	163.220	0.473	0	40	ACAB	
OCCOCCNC1CCC1	44480503	VHHCLVLPRXXFCQ-UHFFFAOYSA-N	159.229	0.137	0	40	ACAB	in-vitro
Nc1sc2c(c1C(=O)O)CCNC2	62522420	KMCUIAXPPVWBTF-UHFFFAOYSA-N	198.247	0.674	0	40	ACAB	in-vitro
CN1CCC(CN(C)CCN)CC1	63119778	UEYCEMAKGPMBGX-UHFFFAOYSA-N	185.315	0.219	0	40	ACAB	
N[C@@H]1CCC[C@@H]1F	66351535	SYDPJQJXMGPZQF-CRCLSJGQSA-N	103.140	0.836	0	40	ACAB	in-vitro
CNC(=O)[C@]1(C(F)(F)F)CCNC1	82557308	UNDNFQNJBYHTPV-LURJTMIESA-N	196.172	0.274	0	40	ACAB	
NNCc1ccc(C(=O)O)cc1	83428732	HFBSYGDBSGZDKT-UHFFFAOYSA-N	166.180	0.348	0	40	ACAB	
CC[C@H](CCOC)CNN	85396700	GOJMMKZENLMFPY-SSDOTTSWSA-N	146.234	0.512	0	40	ACAB	
CNC[C@H]1CCc2nccn2C1	98113853	IAEJJRGJTKDCAA-MRVPVSSYSA-N	165.240	0.665	0	40	ACAB	
Nc1cc[nH]c1	100048694	WAUGGYPDCQZJKK-UHFFFAOYSA-N	82.106	0.597	0	40	ACAB	
CN1C[C@H]2C[C@H](C1)C2=O	100269524	SAWKZFSKZRHOJA-PHDIDXHHSA-N	125.171	0.137	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2[C@@H]3CC[C@H]2[C@H]1C3=O	103009001	DJXDALFGIUAWMQ-DWOUCZDBSA-N	180.203	0.932	0	40	ACAB	
CN(C)C[C@H]1CNCc2nccn2C1	107491498	ZYIOOMBVZCFRCU-SECBINFHSA-N	194.282	0.164	0	40	ACAB	
CC(C)[C@@H](N)Cn1nccn1	169726484	RTISDJBAIXCGFT-ZETCQYMHSA-N	154.217	0.261	0	40	ACAB	
NC[C@H](O)[C@@H]1COc2ccccc21	217548188	CSQRMTNUWYLAQQ-BDAKNGLRSA-N	179.219	0.482	0	40	ACAB	
COCC(=O)N1C[C@H]2C[C@H]1CS2	306326093	IKRREFWDJDVTAL-NKWVEPMBSA-N	187.264	0.349	0	40	ACAB	
O=C1CC(C[C@H]2CCCO2)=NN1	634583221	OJHFFECDBSHMAJ-SSDOTTSWSA-N	168.196	0.431	0	40	ACAB	
CCn1nnnc1-c1ncccc1N	685938126	KEASVQMHWYLLPC-UHFFFAOYSA-N	190.210	0.337	0	40	ACAB	
CP(C)(=O)c1cc(N)ccn1	1772795258	FORKOGBXPJAAEE-UHFFFAOYSA-N	170.152	0.912	0	40	ACAB	
CC(=O)c1nnc2cc(C)nn2c1C	95426	PQIOJSDFJAOESL-UHFFFAOYSA-N	190.206	0.944	0	40	ACAB	
CS(=O)(=O)NC1CCCC1	304622	IJXUJLYIQLLJEP-UHFFFAOYSA-N	163.242	0.478	0	40	ACAB	
CN(C)c1ccc(-c2nn[nH]n2)cc1	411181	WSHRQMGCLLHKTP-UHFFFAOYSA-N	189.222	0.933	0	40	ACAB	
NC(=O)C[C@@H]1OC(=O)c2ccccc21	526646	CANMJMSLLJKLDN-QMMMGPOBSA-N	191.186	0.774	0	40	ACAB	biogenic
CCCCCCn1ncc(=O)[nH]c1=O	1758032	JUXNVILULLKPHY-UHFFFAOYSA-N	197.238	0.512	0	40	ACAB	
CNC(=O)c1cccc(C)n1	3972203	XMLONLVQMOGMJS-UHFFFAOYSA-N	150.181	0.750	0	40	ACAB	
CC[C@@H]1CCC[C@@H](C(=O)O)N1	5086401	IWJYOFZIEHAKSL-RQJHMYQMSA-N	157.213	0.992	0	40	ACAB	
Cc1nc2cccnn2c1C(=O)O	5116114	WVTKVZAXIUPMNX-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	in-vitro
C[C@H]1CN=C(N)S1	5534399	IKFLLHVVKJTHAH-VKHMYHEASA-N	116.189	0.436	0	40	ACAB	
CC(=O)Nc1nnc2n1CCS2	8600485	KSBBJKNYPGSRAM-UHFFFAOYSA-N	184.224	0.342	0	40	ACAB	
CNC(=O)Nc1n[nH]c(SC)n1	8716874	PUBIGXHCAOJXSU-UHFFFAOYSA-N	187.228	0.278	0	40	ACAB	
CCc1nc(C)cc(NCCN)n1	8731062	RXEZSBGMOMMKAY-UHFFFAOYSA-N	180.255	0.718	0	40	ACAB	
C[C@H]1COC[C@@H](C)OCO1	16954389	IRRABYCEHSEWRH-KNVOCYPGSA-N	146.186	0.784	0	40	ACAB	
CCCC(=O)N1CCCNCC1	19407818	JULGOYFOLAVLAJ-UHFFFAOYSA-N	170.256	0.608	0	40	ACAB	in-vitro
C[C@H](N)c1ccc2[nH]c(=O)[nH]c2c1	19842599	TVMDKCSLHDNETL-YFKPBYRVSA-N	177.207	0.876	0	40	ACAB	in-vitro
CCc1nccc(C(=O)O)n1	26505854	BFBIJRKWKXUUBY-UHFFFAOYSA-N	152.153	0.737	0	40	ACAB	
N[C@@H](CC(=O)O)C1CCC1	26896308	BKTGHCWCUCSXIV-LURJTMIESA-N	143.186	0.589	0	40	ACAB	
CC1=CCNC1	34108546	DTPFSSOXQXWKEV-UHFFFAOYSA-N	83.134	0.536	0	40	ACAB	
Cc1nc2c(c(=O)[nH]1)CN(C)CC2	34476244	VVQNQUQJWNOZJV-UHFFFAOYSA-N	179.223	0.066	0	40	ACAB	in-vitro
COCCOCCCO	34615827	NKZGOQAUTCWEQF-UHFFFAOYSA-N	134.175	0.032	0	40	ACAB	in-vitro
COc1ccc(N)cc1-c1nnn[nH]1	34929300	ASHNOHYZDBGNMO-UHFFFAOYSA-N	191.194	0.458	0	40	ACAB	
CCCNC(=O)N1CCC[C@H](O)C1	35115099	JYFBXCCKQGINHZ-QMMMGPOBSA-N	186.255	0.563	0	40	ACAB	
C=CC(=O)N1CCC(N(C)C)CC1	36335064	YLXQICVLZWJHGZ-UHFFFAOYSA-N	182.267	0.725	0	40	ACAB	
CN[C@@H]1CCN(C(C)C)C1	37240281	YOPFFIMUVJUYQK-MRVPVSSYSA-N	142.246	0.689	0	40	ACAB	in-vitro
O[C@@H]1CCC[C@H]1NC[C@@H]1CCCO1	37489896	ICCJZPSGUDQGLT-IVZWLZJFSA-N	185.267	0.668	0	40	ACAB	
COc1cc(N)c(N)cn1	38386814	JQDQHTDJIYOWQQ-UHFFFAOYSA-N	139.158	0.255	0	40	ACAB	in-vitro
N[C@@H](CO)Cc1cncs1	44465423	FRIMRCTZPRCLMW-RXMQYKEDSA-N	158.226	0.005	0	40	ACAB	in-vitro
NC[C@@H](CC(N)=O)c1ccco1	62702203	MGSFBCGLFBUSBC-ZCFIWIBFSA-N	168.196	0.197	0	40	ACAB	
Cn1cnc2cnc(C(=O)O)cc21	65743349	HCPCXGIYSBQULT-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	in-vitro
COCCC[C@@H](NC(C)=O)C(=O)O	69552781	FRZAFCAUDYBIEF-SSDOTTSWSA-N	189.211	0.002	0	40	ACAB	
CCc1nc(N)nc(C2CC2)n1	69629956	DXLSQVJTAXYAAK-UHFFFAOYSA-N	164.212	0.894	0	40	ACAB	
CN[C@H]1CCO[C@H](C)C1	70621727	JNMHEVIOUPMXST-RQJHMYQMSA-N	129.203	0.773	0	40	ACAB	
Cc1nc(N(C)C)ccc1CO	72224141	BQPMDLNRVPITKI-UHFFFAOYSA-N	166.224	0.948	0	40	ACAB	
O=Cc1cc(C=O)c(O)c(C=O)c1O	75581538	CEPNDKRJQPJVNM-UHFFFAOYSA-N	194.142	0.535	0	40	ACAB	
CN1CCCC[C@H]1COCCN	79390740	OZNXZZKMNSCXEG-VIFPVBQESA-N	172.272	0.446	0	40	ACAB	
Cc1c[nH]c(=O)c(C=O)c1	82046670	JQWYFXUXPLICMZ-UHFFFAOYSA-N	137.138	0.496	0	40	ACAB	
CN(C)c1ncnc(Cl)c1CO	82163953	ASKHSFWKGLHIAA-UHFFFAOYSA-N	187.630	0.688	0	40	ACAB	in-vitro
CN(C)CCn1cccc(C=O)c1=O	82387347	NNPMHCDULOZDIZ-UHFFFAOYSA-N	194.234	0.222	0	40	ACAB	
Nc1ccc2[nH]c(O)cc(=O)c2c1	82868803	PYVUIEPFAOUBMG-UHFFFAOYSA-N	176.175	0.816	0	40	ACAB	
CNCc1ccncc1F	83094033	RTLOIBDOXNOTAQ-UHFFFAOYSA-N	140.161	0.940	0	40	ACAB	
CCOC(=O)CC1(N)CCC1	83126237	GNTXGTVXRSBOFS-UHFFFAOYSA-N	157.213	0.821	0	40	ACAB	
CN(C)c1ccc(CC(=O)O)cn1	83273547	DNNUZOIOUFKDHK-UHFFFAOYSA-N	180.207	0.775	0	40	ACAB	
Cc1cc(N2CC[C@H](C(=O)O)C2)[nH]n1	96517173	MBQSIQVOZOJLRA-ZETCQYMHSA-N	195.222	0.629	0	40	ACAB	
CCC[C@H](O)C1(CO)CC1	96527215	ZBJREHCZDXIYOA-ZETCQYMHSA-N	144.214	0.920	0	40	ACAB	
CC(C)N1CCOC2(CCNCC2)C1	96531581	ZFXQLMTUVSCNFB-UHFFFAOYSA-N	198.310	0.849	0	40	ACAB	
O=C(S)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O	100297073	IIZLNWRFIFLOOT-GBNDHIKLSA-N	198.243	0.966	0	40	ACAB	
COC(=O)Cc1coc(C=O)n1	108277667	VILXWGUOGCEECZ-UHFFFAOYSA-N	169.136	0.203	0	40	ACAB	
COc1c(N)cc(CN)cc1CN	149556980	NXPSSGDUHDPGHB-UHFFFAOYSA-N	181.239	0.195	0	40	ACAB	
COC(=O)[C@H]1CC[C@H]1CN	196787113	ZUWRDCWIFSQITP-WDSKDSINSA-N	143.186	0.144	0	40	ACAB	
Cc1cc(Cn2ncccc2=O)on1	585384763	WURCRZJKZKFLLH-UHFFFAOYSA-N	191.190	0.588	0	40	ACAB	
CO[C@@H]1CCC2(CNC2)C1	606302352	HCPRKKDCJZQCTN-SSDOTTSWSA-N	141.214	0.775	0	40	ACAB	
Cc1c2c(nc3nnnn13)CCCC2	1395172	WFHYJKKLGBROEX-UHFFFAOYSA-N	189.222	0.707	0	40	ACAB	
CCOCNC(=O)NCOCC	1604394	DVGSFCGUHUBUNG-UHFFFAOYSA-N	176.216	0.274	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H]1C(=O)OC	1606845	WEPHXFVXUXMCLE-PHDIDXHHSA-N	172.180	0.359	0	40	ACAB	
O=C1NC(=O)C(Cl)=C1Cl	2039788	KVBAKSQRUXXHCK-UHFFFAOYSA-N	165.963	0.332	0	40	ACAB	endogenous,in-man
NNc1ncc(C(F)(F)F)cn1	2243249	FCEDZRGBKSZJOZ-UHFFFAOYSA-N	178.117	0.781	0	40	ACAB	
C=Cc1cccc[n+]1[O-]	5064497	XWRBMHSLXKNRJX-UHFFFAOYSA-N	121.139	0.963	0	40	ACAB	in-vitro
CCOCCOC[C@@H](C)O	5859046	IIZSMBZRUMDQGD-SSDOTTSWSA-N	148.202	0.420	0	40	ACAB	in-vitro
NCCCNC1CCC(N)CC1	13550046	QIMPCSMJRMPRJC-UHFFFAOYSA-N	171.288	0.195	0	40	ACAB	in-vitro
C[C@@H](O)c1ccn(C)n1	15022101	IYZHSRBTZXDIHP-RXMQYKEDSA-N	126.159	0.473	0	40	ACAB	
CC[C@H](C)NC(=O)CCCN	19516302	LLSTVQRQTZRJHY-ZETCQYMHSA-N	158.245	0.640	0	40	ACAB	
CCOC(=O)c1cccnc1C(=O)O	21985505	VINXSNWRISYGPC-UHFFFAOYSA-N	195.174	0.957	0	40	ACAB	in-vitro
C[C@H]1CNC[C@@H](C)N1CCCN(C)C	22910994	ZXWHJATWPYMCGO-PHIMTYICSA-N	199.342	0.620	0	40	ACAB	
CC(=O)Nc1cccc(NC(=N)N)c1	26423546	UCUNRBHZCYABOH-UHFFFAOYSA-N	192.222	0.950	0	40	ACAB	
COCCOCCC(=O)OC	26515620	CEKAFUJBBWGQRZ-UHFFFAOYSA-N	162.185	0.213	0	40	ACAB	
Nc1nnc(C2CCNCC2)o1	32628148	HPXIXGJFHKTMJI-UHFFFAOYSA-N	168.200	0.119	0	40	ACAB	in-vitro
CN(C(=O)CN)C1CCCCC1	35219717	MGXJYIVUEUQMEP-UHFFFAOYSA-N	170.256	0.736	0	40	ACAB	in-vitro
Nc1cnn(CC2CC2)c1	36765347	MHSVYNAOIXCBLJ-UHFFFAOYSA-N	137.186	0.875	0	40	ACAB	in-vitro
CC(C)(NC1CC1)C(=O)O	37183351	QMQLEZLLKYTKHG-UHFFFAOYSA-N	143.186	0.602	0	40	ACAB	
N[C@H](CC(F)F)C(=O)O	37756050	VIUCNIMDPZQXAD-UWTATZPHSA-N	139.101	0.054	0	40	ACAB	biogenic,in-vitro
Cc1nsc(N)c1C(N)=O	39191804	POWWAPJPGLAMHL-UHFFFAOYSA-N	157.198	0.133	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C[C@H](OC)O[C@H]1OC	39306810	KOTZIJSZRBWTCM-SHYZEUOFSA-N	190.195	0.141	0	40	ACAB	
C[C@@H]1C[C@@H]1CNC(=O)[C@@H]1COCCO1	40093647	OVHVSLKZNUKIAH-HLTSFMKQSA-N	199.250	0.174	0	40	ACAB	
O=C1NC(=S)N=C1c1ccccc1	41104956	CJMQYFJQVXTRRI-UHFFFAOYSA-N	190.227	0.890	0	40	ACAB	
NC1CCN(CCCC(=O)O)CC1	42429938	DDXKCIQHQCEUAR-UHFFFAOYSA-N	186.255	0.274	0	40	ACAB	in-vitro
CN/C(=C/[N+](=O)[O-])N1CCCC1	43786664	DWMGOKLBFZSNBJ-SREVYHEPSA-N	171.200	0.377	0	40	ACAB	
CCN1CCC(OCC(=O)O)CC1	43830121	AYKMXYFUZXKYNM-UHFFFAOYSA-N	187.239	0.572	0	40	ACAB	
COc1cncc(CCN)c1	44371842	QZVJRIZHYSQGFO-UHFFFAOYSA-N	152.197	0.591	0	40	ACAB	in-vitro
O[C@H]1CCN(c2ccccn2)C1	61707294	JAVUBKWZTRFGDS-QMMMGPOBSA-N	164.208	0.653	0	40	ACAB	
Cc1c([C@@H](C)OCCN)cnn1C	72219911	YWVYAWDJMASCQQ-MRVPVSSYSA-N	183.255	0.765	0	40	ACAB	
CC(=O)c1n[nH]cc1C	73733789	FGZYMXDKFSYYMU-UHFFFAOYSA-N	124.143	0.921	0	40	ACAB	
CCc1[nH]ncc1N1CCNCC1	82872973	APHHMKARPFATHV-UHFFFAOYSA-N	180.255	0.382	0	40	ACAB	
NCc1cccc(OC2COC2)n1	83351121	PARHYWHLQLWMCA-UHFFFAOYSA-N	180.207	0.318	0	40	ACAB	
CCO[C@H](C)O[C@@H](CO)CCO	98044178	SNYNSRJHDYPCHN-JGVFFNPUSA-N	178.228	0.129	0	40	ACAB	
O[C@H]1CC[C@H]2C[C@H]12	100520964	DXESCHCZVDAYPL-ZLUOBGJFSA-N	98.145	0.777	0	40	ACAB	
Clc1cnc(-n2cncn2)nc1	168160917	NUUVJIMBMHGTCC-UHFFFAOYSA-N	181.586	0.711	0	40	ACAB	
Nc1ncnc(C(F)F)c1N	217642214	FYHFETWAVOZNQC-UHFFFAOYSA-N	160.127	0.579	0	40	ACAB	
COC(=O)[C@H]1CCc2ncncc2C1	217779691	ZUHBTAQLIFORQE-ZETCQYMHSA-N	192.218	0.755	0	40	ACAB	
CON(C)C(=O)Cc1ccccn1	228941255	WSUBTKIRSCVGSO-UHFFFAOYSA-N	180.207	0.644	0	40	ACAB	
C[C@@H]1CN[C@H]2CCC[C@H]2O1	252470063	XPEYZSODBOTKKV-GJMOJQLCSA-N	141.214	0.916	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@@]1(C)c1ccccc1	256049972	CCRWKFVXJOUDMZ-MWLCHTKSSA-N	190.246	0.701	0	40	ACAB	
c1cnc(N2CC[C@@]23CCNC3)nc1	306133574	MPZXXHNDSUOMKN-SNVBAGLBSA-N	190.250	0.419	0	40	ACAB	
OC[C@@H]1CNC[C@H]1c1cccnc1	409421933	ACQIJJZLNBZSAY-UWVGGRQHSA-N	178.235	0.377	0	40	ACAB	
N=C(N)[C@@H](O)c1ccc2c(c1)OCO2	559	DPOREOOGDLINFI-QMMMGPOBSA-N	194.190	0.385	0	40	ACAB	in-man
CC(=O)Nc1nonc1-n1cccc1	544904	GOUSBFWINBNWDH-UHFFFAOYSA-N	192.178	0.819	0	40	ACAB	
C[C@]1(NO)CCCC[C@@H]1NO	1250530	LFYKXRUWRYGPSS-BQBZGAKWSA-N	160.217	0.645	0	40	ACAB	
CN(C)c1ncnc2c1cnn2C	1576841	QWNBAYXVUGENHL-UHFFFAOYSA-N	177.211	0.429	0	40	ACAB	
NC(=O)NC1(CO)CCCCC1	1672568	FPKFKBVQYAJWIG-UHFFFAOYSA-N	172.228	0.350	0	40	ACAB	
Sc1nnc2ncccn12	6599364	SBSUJROHJRDMQY-UHFFFAOYSA-N	152.182	0.413	0	40	ACAB	
CNC(=O)C(=O)NC1CCCCC1	8737337	ZPJSQTVSAXFFGJ-UHFFFAOYSA-N	184.239	0.181	0	40	ACAB	
CCOC(=O)c1cnn(C)c1C(=O)O	12396156	INIPCPYOESSJQP-UHFFFAOYSA-N	198.178	0.295	0	40	ACAB	in-vitro
CC(C)Cn1cc(CN)cn1	12397707	HBCWPJVOGPIDME-UHFFFAOYSA-N	153.229	0.998	0	40	ACAB	
COC(=O)c1cc(CN)oc1C	12480924	WZLNLXYHVWNQAY-UHFFFAOYSA-N	169.180	0.833	0	40	ACAB	in-vitro
O=C(NO)NCCc1cccs1	12521115	ULFIFWJJZCVQJS-UHFFFAOYSA-N	186.236	0.979	0	40	ACAB	
Cc1nn(C)c(=O)c(C(N)=S)c1C	12926570	FPJJNQXLIVTTNU-UHFFFAOYSA-N	197.263	0.031	0	40	ACAB	
C[C@H]1CCCN(C(=O)C(C)(C)N)C1	19672508	BFDGVIUAGUGXNN-QMMMGPOBSA-N	184.283	0.982	0	40	ACAB	
CNC(=O)c1cc([C@H]2CCCN2)n[nH]1	19686743	UNZSVINSQLJLNP-ZCFIWIBFSA-N	194.238	0.194	0	40	ACAB	
COC(=O)N[C@H](CC(C)C)C(=O)O	19815856	NPRGOLCTGVFFGS-ZCFIWIBFSA-N	189.211	0.842	0	40	ACAB	in-vitro
Cc1ccc(C=O)nn1	20443773	OPKGSXZJDAALJL-UHFFFAOYSA-N	122.127	0.598	0	40	ACAB	in-vitro
CCOC(=O)Cc1cccnc1N	31670163	MTDPORXYJPWNQZ-UHFFFAOYSA-N	180.207	0.769	0	40	ACAB	
O=C(O)CCSC1=NCCN1	31924832	KSMUGJQFOMFNHC-UHFFFAOYSA-N	174.225	0.154	0	40	ACAB	in-vitro
C[C@@H]1CCNC[C@H]1C(=O)O	34119856	WKOFYEXTIWYYNM-PHDIDXHHSA-N	143.186	0.317	0	40	ACAB	
OCCNC1CCSCC1	35120753	XSSBCZGTVRBHRV-UHFFFAOYSA-N	161.270	0.464	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)[C@@H]1CNC(=O)N1	38973671	QMQFQBITGIQPDH-YFKPBYRVSA-N	186.211	0.010	0	40	ACAB	
O=c1nc(NCC2CC2)cc[nH]1	40449134	SWKNBUTUKQFUAZ-UHFFFAOYSA-N	165.196	0.592	0	40	ACAB	
CON(C)C(=O)c1cnccn1	47219222	JIHLDFSGBWILSR-UHFFFAOYSA-N	167.168	0.110	0	40	ACAB	
OCc1cn(C2CCCC2)nn1	52221665	CGVQGJNXJICZAD-UHFFFAOYSA-N	167.212	0.886	0	40	ACAB	
C[C@@H](O)CCn1ncccc1=O	61404758	YRZJEQNYTNPAOX-SSDOTTSWSA-N	168.196	0.014	0	40	ACAB	
CC(=O)[C@H]1CCCN1C(C)=O	64875612	VATZCBLCLJTVEG-MRVPVSSYSA-N	155.197	0.586	0	40	ACAB	
COC(=O)c1ccc(O)c(OC)n1	72190638	FZCYYENRSMPBTM-UHFFFAOYSA-N	183.163	0.582	0	40	ACAB	
Nc1ccc(-n2ccnc2)nn1	72192538	XIKAUIGZYGGGEA-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
CCc1nc2n(n1)CCC[C@@H]2N	74941686	YURCFQNMXAHZRU-LURJTMIESA-N	166.228	0.634	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CNC[C@@H](F)C1	79036299	ABCIBAVERQIFAT-WHFBIAKZSA-N	147.149	0.019	0	40	ACAB	
CC1(C)C[S@](=O)CCN1	82110574	LADLQUDXGGSLKJ-VIFPVBQESA-N	147.243	0.117	0	40	ACAB	in-vitro
N[C@@H](C[C@H]1CCCOC1)C(=O)O	82399742	CCXBKWDQBMMIAM-RQJHMYQMSA-N	173.212	0.215	0	40	ACAB	
Cc1nc2c(N)nccc2[nH]1	82408748	CMRITTYVUZLJQJ-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
Nc1cnn2cc[nH]c12	82823275	VSRKAQIVLUGFDT-UHFFFAOYSA-N	122.131	0.245	0	40	ACAB	
OC[C@@H]1CCO[C@@H]1C1CC1	86250920	AVQKYVFFDUOAQN-JGVFFNPUSA-N	142.198	0.794	0	40	ACAB	
CO[C@@H]1CC[C@H]2OCCN[C@@H]2C1	88611491	HQIXYPVUXMMMRA-IWSPIJDZSA-N	171.240	0.542	0	40	ACAB	in-vitro
C1C[C@@]2(CN1)C[C@@H](OCC1CC1)CO2	96219975	OULBQORWMHQAEZ-MNOVXSKESA-N	197.278	0.934	0	40	ACAB	
CCC[C@]1(CO)CCCN1	98095423	NLFIJUIPLVTYCL-MRVPVSSYSA-N	143.230	0.901	0	40	ACAB	in-vitro
Cn1cc(C(=O)O)c([C@H]2CCOC2)n1	98210289	VQYPIWNLJDWUTN-LURJTMIESA-N	196.206	0.622	0	40	ACAB	in-vitro
CN(C)C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1O	100366244	FTOJIFOWSQQBMX-QEYWKRMJSA-N	169.268	0.955	0	40	ACAB	
COc1ccc2c(C(=O)O)n[nH]c2n1	108268885	QLXQGJXBAMYPQW-UHFFFAOYSA-N	193.162	0.665	0	40	ACAB	
CC1(N)CCC(=O)CC1	197961175	BYVSIGRVNUJBPU-UHFFFAOYSA-N	127.187	0.847	0	40	ACAB	
CCN1CCN[C@@H]2CCC[C@H]21	218850591	AHBRUACCXHPJDX-RKDXNWHRSA-N	154.257	0.833	0	40	ACAB	
CN(C)C(=O)[C@H]1CC2(CCC2)CN1	256054802	XWAQMFRTMZBWBX-MRVPVSSYSA-N	182.267	0.607	0	40	ACAB	
COC(=O)C(F)(F)C1CCNCC1	257848020	OBPWGNSCPUNFKF-UHFFFAOYSA-N	193.193	0.794	0	40	ACAB	
C[C@H](NO)C(C)(C)NO	492812	PFTRYAJJOLIQIG-BYPYZUCNSA-N	134.179	0.111	0	40	ACAB	
NCC1(CN)CCCC1	5839988	CSMSTXROIMQHME-UHFFFAOYSA-N	128.219	0.464	0	40	ACAB	
C[C@H]1CCN[C@@H](C(=O)O)C1	6469120	UQHCHLWYGMSPJC-NTSWFWBYSA-N	143.186	0.459	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=O)[C@@H]1CCCN1	19409674	MUVJYDKFWDAROM-SFYZADRCSA-N	170.256	0.653	0	40	ACAB	
O=C(O)c1ncnc2c1CCC2	20418191	HQNCQEXLHVHWRN-UHFFFAOYSA-N	164.164	0.664	0	40	ACAB	
C1CCN(C[C@H]2CCNC2)C1	20440458	DZFGWNNSHNOGPV-VIFPVBQESA-N	154.257	0.692	0	40	ACAB	in-vitro
O=[N+]([O-])/C=C1\NCCS1	20445706	IDEZECZCLMOIJN-ONEGZZNKSA-N	146.171	0.398	0	40	ACAB	
CNc1nc(C)cc(=O)[nH]1	25491874	YYSMFPJFXXCYGJ-UHFFFAOYSA-N	139.158	0.120	0	40	ACAB	
Nc1ncccc1S	30678611	XKWQAXGDFYIFMB-UHFFFAOYSA-N	126.184	0.953	0	40	ACAB	
O[C@H]1C[C@@H](O)c2ccccc2[C@@H]1O	31515356	JZINUBOCUVPLGH-UTLUCORTSA-N	180.203	0.518	0	40	ACAB	biogenic,in-vitro
Cc1cc(C)nc(C(N)=O)c1	32134080	HRWSRGPWDJADIS-UHFFFAOYSA-N	150.181	0.797	0	40	ACAB	
N[C@]1(c2ccccc2)CCNC1	34303944	FKZSGLDYUYQPLW-SNVBAGLBSA-N	162.236	0.834	0	40	ACAB	in-vitro
CNC[C@H](N)CC(C)C	40409047	RUXHHYJZWCQYGH-SSDOTTSWSA-N	130.235	0.579	0	40	ACAB	in-vitro
C1CNC[C@H](NC2CCOCC2)C1	43325670	AAKSFRUPVLIFJD-SNVBAGLBSA-N	184.283	0.507	0	40	ACAB	
CC(=O)Sc1nncn1C	48229497	QVOBQQLAWRIEFS-UHFFFAOYSA-N	157.198	0.454	0	40	ACAB	
N[C@H]1CCN(C2CCCCC2)C1=O	49647781	WNTMZKQPIVYBPZ-VIFPVBQESA-N	182.267	0.879	0	40	ACAB	
O=C(O)[C@H]1CNC[C@@H]1C(F)(F)F	57218795	PDWZJYCKCFENCX-IMJSIDKUSA-N	183.129	0.469	0	40	ACAB	
CCN(CC)Cc1cc(N)n(C)n1	58083936	GTEDZUXCJPECFB-UHFFFAOYSA-N	182.271	0.844	0	40	ACAB	
O=C(O)[C@H]1CCN(c2cnccn2)C1	62133199	VQLGZTZKUSBOBJ-ZETCQYMHSA-N	193.206	0.388	0	40	ACAB	
NN(CCC(=O)O)c1ccccc1	67350961	MFBWBWWNOOPEFD-UHFFFAOYSA-N	180.207	0.841	0	40	ACAB	
OCc1nc2c([nH]1)CCCC2	68945732	KQZJPHJQVRTCHQ-UHFFFAOYSA-N	152.197	0.781	0	40	ACAB	
CCN(C1CC1)S(=O)(=O)N(C)C	69373508	JTDPCWXLLNTGTE-UHFFFAOYSA-N	192.284	0.277	0	40	ACAB	
O=C(O)c1ccnn1CC(F)F	70707888	KCLCELLKUDRQFF-UHFFFAOYSA-N	176.122	0.846	0	40	ACAB	in-vitro
Cc1nc(C(=O)O)cn1C	71493997	OVQYUZCIUNHTEK-UHFFFAOYSA-N	140.142	0.427	0	40	ACAB	
CN(C)C[C@H]1CCN(C)C1	72194209	JUAZDBSPGMXQEN-MRVPVSSYSA-N	142.246	0.500	0	40	ACAB	
NCc1ccccc1OC1COC1	76603057	NAUGCIPAKJIJSQ-UHFFFAOYSA-N	179.219	0.923	0	40	ACAB	
O=C(O)[C@H]1C=CN=C2N=CC=C21	77031855	ZTHODDCXPWJNSU-LURJTMIESA-N	162.148	0.624	0	40	ACAB	
NC[C@H]1CCc2c[nH]nc2C1	82407968	KTWWCKRURHCDNP-LURJTMIESA-N	151.213	0.473	0	40	ACAB	
COCCCn1cccc(C=O)c1=O	82664578	XYRCQNJXMIOTBR-UHFFFAOYSA-N	195.218	0.697	0	40	ACAB	
Cc1ncc([C@@H]2CNCCO2)cn1	82871351	NTWALPKDNUGZTG-VIFPVBQESA-N	179.223	0.446	0	40	ACAB	
Cn1cc([C@@H]2CNCCCO2)cn1	82886526	XKOSVJKGGHNPHD-VIFPVBQESA-N	181.239	0.471	0	40	ACAB	
CC(C)O[C@H]1C[C@@H]2CNCCN2C1	96511341	CWXZFBZXCHKUJR-ZJUUUORDSA-N	184.283	0.458	0	40	ACAB	
N[C@]1(C(=O)O)CCCC12CC2	107398882	JMNCTJBNMMNLRN-QMMMGPOBSA-N	155.197	0.733	0	40	ACAB	
CCO[C@H]1CNC[C@@H]1OCC	113049059	KZSZABHNHOKGAN-YUMQZZPRSA-N	159.229	0.400	0	40	ACAB	
CCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1N	113268026	UIFFSCXLBNDAFP-XSPKLOCKSA-N	183.251	0.923	0	40	ACAB	
Cc1cc(N)cc(CO)c1O	226233387	BMTGYUQPSAHSLI-UHFFFAOYSA-N	153.181	0.775	0	40	ACAB	
CCOC(=O)c1ncc2cn[nH]c2n1	259814876	LWPMAUPOEAFAHY-UHFFFAOYSA-N	192.178	0.530	0	40	ACAB	
CN(C(=O)C1CCC1)[C@H]1COC[C@@H]1O	708602021	KBDRSGORPGSESR-IUCAKERBSA-N	199.250	0.005	0	40	ACAB	
CO[C@@H](C)COC[C@@H](C)O	2019640	FOLPKOWCPVGUCA-RQJHMYQMSA-N	148.202	0.419	0	40	ACAB	in-vitro
NCn1nnc2ccccc21	3164543	HYZHPAXFOXQGMV-UHFFFAOYSA-N	148.169	0.348	0	40	ACAB	
C[C@H](O)[C@H](C)C(=O)O	6030197	VEXDRERIMPLZLU-IMJSIDKUSA-N	118.132	0.088	0	40	ACAB	endogenous,in-man
NCC(=O)NCc1ccccc1Cl	11956683	AJLFYSSJHVLPKG-UHFFFAOYSA-N	198.653	0.915	0	40	ACAB	
Cc1ccnc2sc(S)n[n+]12	16363124	QYIADEIMEHQGMP-UHFFFAOYSA-O	184.269	0.874	0	40	ACAB	
O=C1CCN2CCCC[C@@H]12	25879323	GSQLNIVPNDDIHU-ZETCQYMHSA-N	139.198	0.814	0	40	ACAB	in-vitro
COC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	26475275	HPVCCAYXVXMOOP-XVMARJQXSA-N	155.197	0.300	0	40	ACAB	
N[C@H]1CCCc2c1cnn2CCO	32628022	HCBVNRIFWSZMKU-QMMMGPOBSA-N	181.239	0.212	0	40	ACAB	in-vitro
NCCCO[C@@H]1CCCCO1	34027358	PINDPKDQUUUYJP-MRVPVSSYSA-N	159.229	0.878	0	40	ACAB	in-vitro
Cc1nocc1N	34159931	BNOWDJRGXLVJHD-UHFFFAOYSA-N	98.105	0.565	0	40	ACAB	in-vitro
CC(=O)c1c(O)cc[nH]c1=O	34599051	KMLHSJZJTYJEEM-UHFFFAOYSA-N	153.137	0.283	0	40	ACAB	
Cc1nc(CNC[C@H](C)O)cs1	35112576	IGZPPOVACGHAOF-LURJTMIESA-N	186.280	0.922	0	40	ACAB	
CCOCCNC[C@H](C)C(=O)O	36229395	OLXZSZXSCMACMQ-ZETCQYMHSA-N	175.228	0.333	0	40	ACAB	in-vitro
CCC[C@@H](N)CN1CCN(CC)CC1	36873581	RJKMEWBJZSXKGY-LLVKDONJSA-N	199.342	0.751	0	40	ACAB	
Nc1ncn(Cc2cccnc2)n1	37730095	GIWWWJBTNPQANF-UHFFFAOYSA-N	175.195	0.304	0	40	ACAB	in-vitro
CC(C)=CCN1CCNC(=O)C1	39990587	QYFHMDHOIMNQQA-UHFFFAOYSA-N	168.240	0.384	0	40	ACAB	
NCCS(=O)(=O)c1ccsc1	44248726	YJLKYMGERSEOEH-UHFFFAOYSA-N	191.277	0.481	0	40	ACAB	
COCc1cc(=O)[nH]c(C2CC2)n1	51700024	GECBLGDGARIYSP-UHFFFAOYSA-N	180.207	0.794	0	40	ACAB	
NC(=S)NC1CCC1	52209355	KTNJMTPGENILGB-UHFFFAOYSA-N	130.216	0.372	0	40	ACAB	in-vitro
CN1C2CC3CC1CC(C2)N3	60137516	LUQRPHRPONSIJV-UHFFFAOYSA-N	152.241	0.583	0	40	ACAB	
NC[C@@]1(CO)C[C@H]1c1ccco1	62713769	FPCPNCAAOJSGLH-IONNQARKSA-N	167.208	0.704	0	40	ACAB	
COC(=O)[C@H]1C(=O)[C@@H]2C=C[C@@]1(C)O2	68603742	QYSBLDMBACXAQP-CCGCGBOQSA-N	182.175	0.072	0	40	ACAB	
Cc1cn[nH]c1[C@]1(C)CN(C)CCO1	72187724	JHDITQVUUPVUMN-JTQLQIEISA-N	195.266	0.895	0	40	ACAB	
CONCC1CCOCC1	75067543	YICWWHCOHPXTRZ-UHFFFAOYSA-N	145.202	0.564	0	40	ACAB	in-vitro
CN1C(=O)c2ccccc2[C@@H]1CN	75566635	XCWLYFPMRHWWAG-VIFPVBQESA-N	176.219	0.772	0	40	ACAB	
CN(C)C(=O)C[C@@H]1CCCC1=O	76818290	SFGBXLSASCFKEG-ZETCQYMHSA-N	169.224	0.834	0	40	ACAB	
CC(=O)N(C[C@@H]1CCCN1)C(C)C	79438123	JUGHPRHGBYUZAJ-JTQLQIEISA-N	184.283	0.995	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2C(=O)CCCC[C@@H]2N1	82169930	BFNMYWGGLKWBGS-FXQIFTODSA-N	197.234	0.561	0	40	ACAB	biogenic
N[C@@H]1CC12CCC2	82707699	KUEWHZLUSNCJQO-RXMQYKEDSA-N	97.161	0.888	0	40	ACAB	
CCc1noc(CSC(=N)N)n1	83589180	MFXKTBALRSDRDM-UHFFFAOYSA-N	186.240	0.759	0	40	ACAB	
COc1ccc(CO)cc1C(=O)O	83730302	CBRWKHMYFZHJPD-UHFFFAOYSA-N	182.175	0.886	0	40	ACAB	
CS(=O)(=O)c1c[nH]nc1C1CC1	95097871	NPNUIFGYGCSBRE-UHFFFAOYSA-N	186.236	0.691	0	40	ACAB	
CCO[C@@H]1C[C@@H]2CNCCN2C1	96511337	GYBVNHYKISYTJC-RKDXNWHRSA-N	170.256	0.069	0	40	ACAB	
NC(=O)C12CC3C[C@H]1[C@@H]2C3	101010052	ARRMFGCGCHTSDF-OYCJUMLXSA-N	137.182	0.518	0	40	ACAB	
CC[C@H]1CNCCN1C[C@H](C)O	101514104	VTDXGKKJBHENSM-IUCAKERBSA-N	172.272	0.051	0	40	ACAB	in-vitro
CNCCCNC(=S)S	104505456	QSZCEKFLBJAUTI-UHFFFAOYSA-N	164.299	0.400	0	40	ACAB	
Nc1ccc([C@@H]2CNC(=O)C2)cn1	199782584	UOAYDEWOKDQDSW-ZETCQYMHSA-N	177.207	0.267	0	40	ACAB	
N[C@@]1(C(=O)O)C[C@H]2CCC[C@@](O)(C2)C1	217620918	UGUCGIPNCJLENC-SFGNSQDASA-N	199.250	0.484	0	40	ACAB	
COC(=O)[C@@H]1Cc2nc(N)sc2C1	217900735	WMJDIINUHXPDMK-SCSAIBSYSA-N	198.247	0.613	0	40	ACAB	
CCOC(=O)[C@@]12CNCC[C@@H]1C2	218418160	YBKIYPUZUSZZFL-APPZFPTMSA-N	169.224	0.549	0	40	ACAB	
COC(=O)COCC(C)(F)F	221214520	QPUGFOTZJIRTGP-UHFFFAOYSA-N	168.139	0.831	0	40	ACAB	
Cn1c(Br)cnc1N	238537571	NIUBJORXGIDVNS-UHFFFAOYSA-N	176.017	0.765	0	40	ACAB	
CNC(=O)c1c[nH]nc1[C@H]1CCCN1	257267903	MJJMHLSKGSOMDJ-SSDOTTSWSA-N	194.238	0.194	0	40	ACAB	
Cn1ncc2c1C[C@@H](N)CCC2	575425247	RXVKRAJEDYRBHE-QMMMGPOBSA-N	165.240	0.626	0	40	ACAB	
Cn1cc([C@H]2CCCNC2)ccc1=O	669369687	GBUVVDVKMKXTQZ-VIFPVBQESA-N	192.262	0.852	0	40	ACAB	
O[C@@H]1C[C@@H]2CNCC[C@@H]2C1	953124076	DRKGLNWSLLVSNU-PRJMDXOYSA-N	141.214	0.367	0	40	ACAB	
CCC[C@@]1(CC)NC(=O)NC1=O	1667524	ISEBSLIJAOGQIX-MRVPVSSYSA-N	170.212	0.775	0	40	ACAB	
CC(C)C1C(=O)N(C)C(=O)N(C)C1=O	1710246	UDOOPVQAORZPMV-UHFFFAOYSA-N	198.222	0.309	0	40	ACAB	
C[C@@H]1CC[C@]2(C)O[C@H]1O[C@H]2CN	1733751	XRDWVBBKCJMFQU-XAVMHZPKSA-N	171.240	0.875	0	40	ACAB	
C[C@@H]1CCOC(=O)C1	4769345	YHTLGFCVBKENTE-RXMQYKEDSA-N	114.144	0.960	0	40	ACAB	
CC1=CC(C)(C)NC(=S)N1NC=O	5416294	QHVOCYMWSZBWHB-UHFFFAOYSA-N	199.279	0.520	0	40	ACAB	
C=CO[S@@](=O)O	5601153	RBBXSUBZFUWCAV-UHFFFAOYSA-N	108.118	0.283	0	40	ACAB	
Oc1[nH]c(=S)[nH]c1O	6219534	CWMONBJPZZSHNH-UHFFFAOYSA-N	132.144	0.483	0	40	ACAB	
CCNC(=O)C(=O)N[C@H](C)CC	9994485	KEGRTVXXRPFKQA-ZCFIWIBFSA-N	172.228	0.037	0	40	ACAB	
Cc1ccc2[nH]c(N)nc2n1	12462684	FTGPRADQMGQNMC-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
O=c1cc2[nH]ccc2c[nH]1	18544321	VWIGDRAWFGYWCQ-UHFFFAOYSA-N	134.138	0.856	0	40	ACAB	
CC(=O)NCCN[C@@H]1CCSC1	20148735	NTIJQRMPMICRFC-MRVPVSSYSA-N	188.296	0.218	0	40	ACAB	in-vitro
N[C@@H]1C(=O)NCCc2ccccc21	21982470	QWJOGPWJTLUXTM-VIFPVBQESA-N	176.219	0.359	0	40	ACAB	
CCc1c(CN(C)C)noc1N	26512529	GJCSLAYOMPXAEH-UHFFFAOYSA-N	169.228	0.881	0	40	ACAB	
CO[C@H]1CCCN[C@@H]1CC(C)=O	34214427	VNZVBGRNVIBWEU-BDAKNGLRSA-N	171.240	0.733	0	40	ACAB	
CN(C)CCOC1CCNCC1	36963151	ORJPWJFJDSFGEY-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	in-vitro
CCNCC(C)(C)N	40926077	IOVGBWPECXFYLF-UHFFFAOYSA-N	116.208	0.333	0	40	ACAB	
Cc1nccc(N2CC[C@H](O)C2)n1	61707592	PPWZYOPDBFZNPX-QMMMGPOBSA-N	179.223	0.356	0	40	ACAB	
Cn1cnnc1-c1ccc(N)nc1	63216321	XQOLHALWTPXSSO-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
CNC(=O)c1cc(C)nc(Cl)n1	72209257	VXDUVRFGTXTIOF-UHFFFAOYSA-N	185.614	0.798	0	40	ACAB	
C[C@@H](N)CO[C@@H]1CCOC1	74923640	XYMTXWOHZOBDGQ-RNFRBKRXSA-N	145.202	0.139	0	40	ACAB	in-vitro
NC(=O)[C@H]1CCCn2ccnc21	75772338	VSXNZKCCQSDVAD-ZCFIWIBFSA-N	165.196	0.246	0	40	ACAB	in-vitro
CCc1[nH]cnc1C(=O)O	77260246	XOHKCCMVSAJWFL-UHFFFAOYSA-N	140.142	0.670	0	40	ACAB	
CN(C1CC1)C1CCN(CCO)CC1	79418913	YMTMCRIJWBEAQL-UHFFFAOYSA-N	198.310	0.537	0	40	ACAB	
Cn1ncc2cc(C=O)cnc21	82405184	LXQLWVNFWHGYNB-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
C1CCN(C[C@H]2COCCN2)CC1	83137865	JHVLTSYHKSXYAL-JTQLQIEISA-N	184.283	0.461	0	40	ACAB	
NC(=O)c1coc(Br)n1	95932995	GGEDYGYHTVGLAU-UHFFFAOYSA-N	190.984	0.536	0	40	ACAB	
NC1(CF)CC1	96361355	VCNKCWHQFSVVPH-UHFFFAOYSA-N	89.113	0.447	0	40	ACAB	
NC[C@H]1CC[C@H](CO)CC1	100153475	WWDKVICMJWBJKJ-OCAPTIKFSA-N	143.230	0.744	0	40	ACAB	
C1CC1CN1[C@H]2CNC[C@H]1COC2	101137044	KWYXWXORMUPMPN-UWVGGRQHSA-N	182.267	0.069	0	40	ACAB	
N[C@@H]1C[C@@H]2[C@@H]3CC[C@H]2[C@H]1C3=O	102970671	HUAAGURWVZVVBH-DWOUCZDBSA-N	151.209	0.559	0	40	ACAB	
Nc1nccn1CCN1CCCCC1	114657273	GEIVGIGUIUKSBQ-UHFFFAOYSA-N	194.282	0.951	0	40	ACAB	
CCn1ncc2c1C[C@@H](N)CC2	129450035	DBDMKTIPJFBDCB-QMMMGPOBSA-N	165.240	0.719	0	40	ACAB	
CC[C@H]1C[C@@H](OC)CN1	149352604	WMGQEVCVDFQTPL-NKWVEPMBSA-N	129.203	0.773	0	40	ACAB	
Cn1c(C(C)(C)C)n[nH]c1=O	202498942	DLJUFRAWTXQITK-UHFFFAOYSA-N	155.201	0.406	0	40	ACAB	
O=C(O)[C@@H]1OCCO[C@H]1c1ccco1	217697921	RSJWHDYQBVUFMU-JGVFFNPUSA-N	198.174	0.821	0	40	ACAB	
CCOCCO[C@H]1CN[C@H](C)C1	217861135	OBIYSXGGBHDCAU-RKDXNWHRSA-N	173.256	0.790	0	40	ACAB	
CCN(CC)CCN[C@H]1CCC[C@H]1N	218873082	RDTPHUODLJPWJK-MNOVXSKESA-N	199.342	0.798	0	40	ACAB	
c1cnc([C@@H]2CNCCCO2)nc1	256051069	HOKFWIVWZGJADU-QMMMGPOBSA-N	179.223	0.528	0	40	ACAB	
CCc1cccnc1NN	306712538	ZFHHRZZDQITHHW-UHFFFAOYSA-N	137.186	0.930	0	40	ACAB	
CCOC(=O)/C=C1\CCNC[C@H]1F	584905897	WXHCYTYDTLSRIT-WVXIBAHESA-N	187.214	0.807	0	40	ACAB	
O=C1NN[C@H]2CCCC[C@H]2O1	1563079	CWAXWNITFMJFSY-NTSWFWBYSA-N	156.185	0.542	0	40	ACAB	
OC1COC(c2ccco2)OC1	1664335	NCTDSZYHFWRNIQ-UHFFFAOYSA-N	170.164	0.686	0	40	ACAB	
Cc1cncc(C)c1P(=O)(O)O	1866830	ZIISURSPDUJINV-UHFFFAOYSA-N	187.135	0.501	0	40	ACAB	
CCOC(=O)c1c[nH]c(C)n1	3671429	YCYQXJZURFKNLH-UHFFFAOYSA-N	154.169	0.895	0	40	ACAB	
CC(C)C[C@@H]1CC(=O)N[C@@H]1C(=O)O	4897372	OASLKOLMGPMORP-SVRRBLITSA-N	185.223	0.622	0	40	ACAB	
C[C@@]12CCC(=O)N1CCCCN2	4975422	XUEKMUYLXWGPOY-VIFPVBQESA-N	168.240	0.708	0	40	ACAB	
NC(=O)/C=C\c1cccnc1	5052967	SAUZERSNFCTTSP-ARJAWSKDSA-N	148.165	0.580	0	40	ACAB	in-vitro
CC1=NN2C(=O)CC(=O)N=C2S1	5306539	OIADDWVYJUDTDW-UHFFFAOYSA-N	183.192	0.182	0	40	ACAB	
C[C@@]12CC(=O)NC(=O)N1CCS2	5640577	LZSHQGPLCVZKEV-SSDOTTSWSA-N	186.236	0.391	0	40	ACAB	
CC(C)CNC(=O)[C@H]1CCCNC1	8700966	UYQMSGBRYUFUIH-VIFPVBQESA-N	184.283	0.758	0	40	ACAB	in-vitro
CC(C)C(=O)N[C@H](C)C(=O)O	11888753	GVSRXFYGMVCCPQ-RXMQYKEDSA-N	159.185	0.232	0	40	ACAB	in-vitro
CCN(CC)CCn1cc(N)cn1	11920289	MWQSJRTXOKYCHJ-UHFFFAOYSA-N	182.271	0.807	0	40	ACAB	in-vitro
O=C1CNS(=O)(=O)c2ccccc21	15669440	OBGYOMBTRPHWPP-UHFFFAOYSA-N	197.215	0.161	0	40	ACAB	
CC[C@H](C)[C@@H](N)C(=O)NC(C)C	19474062	VCUPSOZUSVGUIK-JGVFFNPUSA-N	172.272	0.884	0	40	ACAB	
COc1ccnc(N(C)C)n1	20280925	FKMDHVOHDANIDG-UHFFFAOYSA-N	153.185	0.551	0	40	ACAB	in-vitro
Cc1ccc(S(=O)(=O)CN)cc1	22123957	HELAGCGZPSHHKZ-UHFFFAOYSA-N	185.248	0.685	0	40	ACAB	
O=C(O)CCc1cccnn1	26461163	UKMAGGUOHIRHKU-UHFFFAOYSA-N	152.153	0.494	0	40	ACAB	
CC1(C)O[C@H]2CCC(=O)[C@H]2O1	26896281	NVWKQINXZFLZPL-NKWVEPMBSA-N	156.181	0.869	0	40	ACAB	
CN1CCC(COCCO)CC1	34165102	GLMJCIWKPYSMSA-UHFFFAOYSA-N	173.256	0.337	0	40	ACAB	
N[C@H]1CCCC[C@@H]1CO	34327597	GCWPGEWXYDEQAY-RQJHMYQMSA-N	129.203	0.496	0	40	ACAB	in-vitro
CC(C)NC(=O)c1cnn(C)c1N	34925392	ZJZNLQYHOGNSLE-UHFFFAOYSA-N	182.227	0.141	0	40	ACAB	
CC[C@H]1CC[C@@H](C(=O)OC)N1	39115662	JEUBHRNABRBLNZ-BQBZGAKWSA-N	157.213	0.690	0	40	ACAB	
Nc1nc2cncnc2s1	39134607	YGKQRZSYDSDMHE-UHFFFAOYSA-N	152.182	0.669	0	40	ACAB	in-vitro
O=C1Cc2cnc(F)cc2N1	44713118	QSZQIRZFEKMKSW-UHFFFAOYSA-N	152.128	0.715	0	40	ACAB	
C[C@@H](NC(=O)OC(C)(C)C)C(=N)N	58681114	SBWMAYUOZBBXIS-RXMQYKEDSA-N	187.243	0.836	0	40	ACAB	
COCC1(CN)CCOCC1	62498473	WYCQVILRXOLJBC-UHFFFAOYSA-N	159.229	0.388	0	40	ACAB	in-vitro
O=C(c1cscn1)N1CCOCC1	62658119	IAAUZISKBRDOQX-UHFFFAOYSA-N	198.247	0.616	0	40	ACAB	
C[C@H]1CC[C@H](N(C)C)CN1	62948603	DUAQLYZIXCQCFG-YUMQZZPRSA-N	142.246	0.689	0	40	ACAB	
CNCCN1CCO[C@H](C(C)C)C1	72220371	OBDFHTRYOOKRBU-JTQLQIEISA-N	186.299	0.563	0	40	ACAB	
N[C@H]1CC[C@H](CCC(=O)O)C1	76592268	GGRUVOAXKSLODO-RQJHMYQMSA-N	157.213	0.979	0	40	ACAB	
CC(=O)N1CC[C@H](CNC(C)C)C1	79437418	XKAYQENCZCDNOE-SNVBAGLBSA-N	184.283	0.853	0	40	ACAB	
OC1(C(F)F)CCNCC1	82164451	LEMBJWQAJXGEDK-UHFFFAOYSA-N	151.156	0.366	0	40	ACAB	in-vitro
CNCCc1cc[nH]n1	82835908	SFUWHGNATJAORB-UHFFFAOYSA-N	125.175	0.172	0	40	ACAB	
N=C(N)c1ccccc1N	83267496	LGKDEBYYRWXEDL-UHFFFAOYSA-N	135.170	0.553	0	40	ACAB	
CCc1nnc2n1CCC[C@@H]2C(=O)O	84356953	LWMDMDLVJPUPNE-LURJTMIESA-N	195.222	0.803	0	40	ACAB	
CN(C)C(=O)c1csnn1	86485847	GAWKIUFKUIKSJC-UHFFFAOYSA-N	157.198	0.240	0	40	ACAB	
COC(=O)c1ccc(NN)nc1	88611549	WLNMKEVJMIJKLQ-UHFFFAOYSA-N	167.168	0.154	0	40	ACAB	in-vitro
C[C@@H](O)c1cccc2c1C(=O)NC2	91368543	PWNDKPYYNQMCRJ-ZCFIWIBFSA-N	177.203	0.983	0	40	ACAB	
NC1(c2nncs2)CC1	95094248	MIIKWFPOSKHANC-UHFFFAOYSA-N	141.199	0.486	0	40	ACAB	
O[C@@H]1CCC[C@@H]2CNC[C@@H]21	95931224	KYHMFVRVHASKGM-GJMOJQLCSA-N	141.214	0.367	0	40	ACAB	
CO[C@@H]1[C@@H](N)C12CCOCC2	96509569	VCEKTHRYBQROFG-RNFRBKRXSA-N	157.213	0.139	0	40	ACAB	
CC[C@@H]([C@H](C)N)S(=O)(=O)CC	96524984	PPKATCJNZIBYPG-BQBZGAKWSA-N	179.285	0.547	0	40	ACAB	
CN1[C@@H]2CC[C@H]1[C@H](N)CC2	104598890	DVWWFIRHFFEWAP-RNJXMRFFSA-N	140.230	0.570	0	40	ACAB	
CN1C[C@@H](F)C[C@H]1C(=O)O	116341568	WWTABXAXNXQPOH-WHFBIAKZSA-N	147.149	0.113	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H]2CC(=O)[C@H]21	166027094	YVUNGMRDHUNPJE-WYDQCIBASA-N	154.165	0.686	0	40	ACAB	
CN1CC2(CC(O)C2)C1	219158525	XSWAXDRQSHCZFK-UHFFFAOYSA-N	127.187	0.073	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@@H]1c1ccco1	229207441	JHULDCZLFJCRCK-JGVFFNPUSA-N	195.218	0.756	0	40	ACAB	
CC(C)N1[C@H]2CC[C@H]1CC(=O)NC2	238855955	UIFGCFYACKOUAZ-IUCAKERBSA-N	182.267	0.748	0	40	ACAB	
CP(C)(=O)c1cncc(N)c1	1857778675	KMCCTYBEUOCECI-UHFFFAOYSA-N	170.152	0.912	0	40	ACAB	
CNc1cc(C)nc(NN)n1	175409	XYXWHSUTBLYGBI-UHFFFAOYSA-N	153.189	0.112	0	40	ACAB	
CCOC(=O)C(C)(F)C(=O)OCC	2518339	QMSICYQQZWUMHX-UHFFFAOYSA-N	192.186	0.841	0	40	ACAB	
OC[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1CO	5104846	YSVZGWAJIHWNQK-OJOKCITNSA-N	156.225	0.633	0	40	ACAB	
O[C@H]1CCC[C@H]2O[C@@H]12	5369667	NTUQPJNKERXQPA-JKUQZMGJSA-N	114.144	0.299	0	40	ACAB	
CN[C@H](C(=O)O)C(C)(C)C	5434552	KWWFNGCKGYUCLC-RXMQYKEDSA-N	145.202	0.705	0	40	ACAB	
O=c1c2c([nH]c3nccn13)CCCC2	5647548	KCYDHLHOCYCEFK-UHFFFAOYSA-N	189.218	0.901	0	40	ACAB	
C[C@H]1CCOC(=O)C1	5751999	YHTLGFCVBKENTE-YFKPBYRVSA-N	114.144	0.960	0	40	ACAB	
NCCCC(=O)N1CCCC1	11755292	PQXWFFNPZFYZAZ-UHFFFAOYSA-N	156.229	0.348	0	40	ACAB	
COc1cc(CO)oc(=O)c1	14455311	LQJXQKKJSKMSHO-UHFFFAOYSA-N	156.137	0.141	0	40	ACAB	biogenic,in-vitro
O[C@H]1CCn2ccnc2C1	18558584	HPDXVTVGQHLMKG-LURJTMIESA-N	138.170	0.190	0	40	ACAB	
O=C(O)C[C@H]1CN2CCC1CC2	20440288	JLUOHHFAHYVFGJ-QMMMGPOBSA-N	169.224	0.803	0	40	ACAB	
CCO[C@H]1CCC[C@H]1N	23071762	ZCWPDNKNXPVPDM-RQJHMYQMSA-N	129.203	0.903	0	40	ACAB	
CCN1C(=O)CC[C@@H]1CC(=O)O	33637205	BABFDJDHGVJREU-ZCFIWIBFSA-N	171.196	0.472	0	40	ACAB	
CC1(C)OC(C)(C)C1N	34289540	PIZUBEVLRUUMIQ-UHFFFAOYSA-N	129.203	0.901	0	40	ACAB	
NC(=O)c1cnn(C2CCCC2)c1N	38276462	FDWHOJIUCDZERN-UHFFFAOYSA-N	194.238	0.679	0	40	ACAB	
CNC1CCN(C[C@H]2CCOC2)CC1	41045888	PNFYNBBBJIYYNV-SNVBAGLBSA-N	198.310	0.707	0	40	ACAB	in-vitro
CC(C)N(C)C[C@H]1CCNC1	51889383	ZVIZQLMNGBYKLI-VIFPVBQESA-N	156.273	0.936	0	40	ACAB	
O=S1(=O)C[C@@H](O)c2ccccc21	59481481	RVSZMOUZQCRNKH-SSDOTTSWSA-N	184.216	0.507	0	40	ACAB	
O=C(O)Cc1ccc2n[nH]nc2c1	59628087	AORIVBNPDYSFES-UHFFFAOYSA-N	177.163	0.585	0	40	ACAB	in-vitro
CCOC(=O)[C@@]1(N)C[C@H]1CC	66054652	CHAJAQRVAZTEPG-HTRCEHHLSA-N	157.213	0.677	0	40	ACAB	
OC1CCN(C2CCOCC2)CC1	68958080	RXXMAUOSUBBWGR-UHFFFAOYSA-N	185.267	0.622	0	40	ACAB	
NCCCc1ncco1	71477728	BRQHUXVGPNTWLO-UHFFFAOYSA-N	126.159	0.566	0	40	ACAB	
CC(=O)N1CC(c2cc[nH]n2)C1	72381499	YDYRXHOYJMJURM-UHFFFAOYSA-N	165.196	0.355	0	40	ACAB	
N[C@H]1CCO[C@@]2(CCSC2)C1	82163905	ICDSYTUJXHDOSO-YUMQZZPRSA-N	173.281	1.000	0	40	ACAB	in-vitro
Nc1cn2ncccc2n1	82836811	LOSRZQIJNFOKIA-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
O[C@@H](c1ncc[nH]1)C1CCNCC1	96034506	SGVSDXUFVJGQOJ-MRVPVSSYSA-N	181.239	0.443	0	40	ACAB	in-vitro
COCCN1CCC[C@@]12CCCNC2	96203218	PBCOVPLVONZEHA-LLVKDONJSA-N	198.310	0.851	0	40	ACAB	
CCN1C(=O)[C@@H](N)[C@@H]1c1ccccc1	96525951	YNFWUKQBXULJOO-UWVGGRQHSA-N	190.246	0.917	0	40	ACAB	
CS(=O)(=O)CC1(CO)CCC1	96532061	UNLSSFWZRAUQNY-UHFFFAOYSA-N	178.253	0.194	0	40	ACAB	
O=C1C[C@@H]2C[C@@H]1CCC2=O	104077695	IYXWSYFRYKEOTB-WDSKDSINSA-N	138.166	0.945	0	40	ACAB	
Cc1ccc(CO)n1C	148227772	WAFOLHCXZDBBES-UHFFFAOYSA-N	125.171	0.826	0	40	ACAB	
CCc1cccc(NN)n1	307649153	HZEPNQRSADXPRM-UHFFFAOYSA-N	137.186	0.930	0	40	ACAB	
Cc1ncc(C)[n+]2c(S)nn(C)c12	387685	CNSGQNUGQCWQFP-UHFFFAOYSA-O	195.271	0.459	0	40	ACAB	
CCC(CC)(C(N)=O)C(=O)O	1721206	ZFQTUMHIWMHIFF-UHFFFAOYSA-N	159.185	0.363	0	40	ACAB	
OCCCNc1ncnc2[nH]cnc12	3135455	YXGQACHFARCQHF-UHFFFAOYSA-N	193.210	0.147	0	40	ACAB	biogenic
NC(=O)CSC1=NCCS1	8554415	OPTUXQVWWVJTLI-UHFFFAOYSA-N	176.266	0.308	0	40	ACAB	
Nc1nnc2n1CCCS2	11919855	GLAHJFGEMLNJEJ-UHFFFAOYSA-N	156.214	0.356	0	40	ACAB	in-vitro
OCCCn1cc(Cl)cn1	12357730	PGMOLCILTNICAC-UHFFFAOYSA-N	160.604	0.919	0	40	ACAB	
NCCNc1cccnc1	19090972	VPTHSIHGLIRODH-UHFFFAOYSA-N	137.186	0.452	0	40	ACAB	in-vitro
CC(C)CCN1C[C@H](CN)OC1=O	19669025	BFZZNHLHOTYTCT-QMMMGPOBSA-N	186.255	0.812	0	40	ACAB	in-vitro
CCCCS(=O)(=O)N(C)CCN	20182978	AVRKAKQHEBDMJS-UHFFFAOYSA-N	194.300	0.007	0	40	ACAB	
CCNC(=O)CCc1csc(N)n1	26423723	GXGRTYMTESLDFI-UHFFFAOYSA-N	199.279	0.794	0	40	ACAB	
Nc1c(C(=O)O)cnc2ccncc12	26459818	NZLHTKARPIULTB-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
COC(=O)[C@]1(C)CCC(=O)C1	32215259	RXEOOQFWZVQHTR-MRVPVSSYSA-N	156.181	0.919	0	40	ACAB	
CN[C@@H]1CS(=O)(=O)c2ccccc21	35687813	MOIJSRIXTSAOOT-MRVPVSSYSA-N	197.259	0.734	0	40	ACAB	in-vitro
OC[C@@]12CCC[C@H]1CNC2	48056639	ZUGGTKAULOSNOR-YUMQZZPRSA-N	141.214	0.368	0	40	ACAB	
C[C@H]1C[C@@H]1c1n[nH]c(N)n1	48630475	GILLLQJMOROSSS-IMJSIDKUSA-N	138.174	0.510	0	40	ACAB	
O=C1NCc2scnc21	57354283	TZZMYQJDRORIRP-UHFFFAOYSA-N	140.167	0.387	0	40	ACAB	
CNc1cc2c(nn1)CCNC2	68587323	IINDSJAKEDRFLJ-UHFFFAOYSA-N	164.212	0.164	0	40	ACAB	in-vitro
C[C@H]1CSC2=C(CNCC2)[C@@H]1O	71256264	BSCBDNQTXGVUDT-IMTBSYHQSA-N	185.292	0.978	0	40	ACAB	
NNC(=S)c1ccc(F)cc1	79069750	YXLFARKKNPBDQH-UHFFFAOYSA-N	170.212	0.965	0	40	ACAB	
CNC[C@@H]1CCCN1C(C)=O	79437318	WRQOURKKKAIAPX-QMMMGPOBSA-N	156.229	0.217	0	40	ACAB	
Cn1nnc2c1C[C@@H](C(=O)O)CC2	82396043	KSSGMJJRJZLREA-YFKPBYRVSA-N	181.195	0.005	0	40	ACAB	in-vitro
CN1CCNCC12CCOCC2	82400844	GPJFHASOAPGDOH-UHFFFAOYSA-N	170.256	0.071	0	40	ACAB	
CCc1nnsc1C=O	83582598	TXEGRXZLNVTBNS-UHFFFAOYSA-N	142.183	0.913	0	40	ACAB	
CN1C(=O)[C@@H](N)COc2ccccc21	88261416	WGQRJYAYYNVCJS-ZETCQYMHSA-N	192.218	0.369	0	40	ACAB	
CCN(CC)C[C@@H](C)N	95079697	ZGZHNQPTNCGKHS-SSDOTTSWSA-N	130.235	0.675	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H]1NC(=S)N(C)C1=O	95863066	NCDYGAJOFCDLOS-WDSKDSINSA-N	186.280	0.748	0	40	ACAB	
CCn1nccc1[C@H](O)CCN	96524383	MPAUKMJHCQTCPM-MRVPVSSYSA-N	169.228	0.285	0	40	ACAB	
CN1N=C(C(F)F)CC1=O	100557365	IDZHMJXCQWZTBQ-UHFFFAOYSA-N	148.112	0.470	0	40	ACAB	
O=C1C[C@@H]2CC[C@@H](C1)O2	102237207	XWUJGUIPMCLRBE-BQBZGAKWSA-N	126.155	0.897	0	40	ACAB	
COC(=O)[C@@H]1CCN[C@@H](C2CC2)C1	107345667	AHEGRBJVGNPNFK-RKDXNWHRSA-N	183.251	0.938	0	40	ACAB	
C[C@H](O)[C@]1(CN)C[C@H]1C	110767014	DKSJVOCBDQPCEE-VQVTYTSYSA-N	129.203	0.352	0	40	ACAB	
c1cnn(CCn2ccnn2)c1	142478669	HUIPABDFPUDPGD-UHFFFAOYSA-N	163.184	0.175	0	40	ACAB	
F[C@@H]1CCNCC1(F)F	213591404	ZBJYKMIRHGSEME-SCSAIBSYSA-N	139.120	0.953	0	40	ACAB	
O=c1[nH][nH]c2c1[C@@H]1CCC[C@@](O)(C2)C1	217618463	IYSDURCGAGUCMM-LDWIPMOCSA-N	194.234	0.648	0	40	ACAB	
N[C@@H]1COC[C@H]1Nc1ccccc1	218676805	QSRXLRAUEQEHEJ-NXEZZACHSA-N	178.235	0.825	0	40	ACAB	
NCc1c[nH]c(=O)c(C(F)(F)F)c1	225816475	CTJKVZFFGHMHIF-UHFFFAOYSA-N	192.140	0.852	0	40	ACAB	
O=C1CCN[C@H](c2ccc(O)cc2)N1	408737695	NTMLJZVUSXHOHW-JTQLQIEISA-N	192.218	0.500	0	40	ACAB	
O[C@H]1CC[C@@H]1F	575447718	NRJPDTSRPYWKAA-IMJSIDKUSA-N	90.097	0.479	0	40	ACAB	
CC1(C)[C@H](O)O[C@@H](O)C1(C)C	1612673	JYWHYWCFYNRFPE-PHDIDXHHSA-N	160.213	0.706	0	40	ACAB	
CCn1nc(C)cc1CN	2523116	CRKVANJUTCKFTC-UHFFFAOYSA-N	139.202	0.670	0	40	ACAB	in-vitro
Cc1ccc(C(=O)Nc2nc[nH]n2)o1	2748503	MLXUWWLLVBTGPN-UHFFFAOYSA-N	192.178	0.958	0	40	ACAB	
O=c1ccccc(O)c1O	3851560	ABNPYUDYGCGOTK-UHFFFAOYSA-N	138.122	0.458	0	40	ACAB	
C[C@@H]1[C@@H](O)CCN(C)[C@@H]1C	4343749	RKKHEISNQPMYEF-RNJXMRFFSA-N	143.230	0.707	0	40	ACAB	
CN[C@H](CCSC)C(=O)O	6452451	YAXAFCHJCYILRU-RXMQYKEDSA-N	163.242	0.412	0	40	ACAB	
Cc1nnnn1-c1ccccc1	11538925	QYSASSWEUXOZEQ-UHFFFAOYSA-N	160.180	0.971	0	40	ACAB	
CC1=Nn2cnnc2S[C@H]1C(=O)O	11729644	HTUFXCBRTLINOV-SCSAIBSYSA-N	198.207	0.061	0	40	ACAB	
Cc1cc(N)nn1[C@@H](C)C(=O)O	12397727	SENKNPGXPNQRAN-YFKPBYRVSA-N	169.184	0.419	0	40	ACAB	in-vitro
COCCN[C@@H]1CCSC1	19881163	LKVZRMKXUHQEBE-SSDOTTSWSA-N	161.270	0.728	0	40	ACAB	in-vitro
CN1CC[C@@H]2NCCC[C@@H]21	25877082	GESUDRQFGPKYSI-YUMQZZPRSA-N	140.230	0.443	0	40	ACAB	
CN(C)c1cccc(C=O)n1	34751950	ZTVIIARHSJJRHR-UHFFFAOYSA-N	150.181	0.960	0	40	ACAB	
CN(C)C1CCN(CCO)CC1	36192888	CVOPSCCWHOQVFV-UHFFFAOYSA-N	172.272	0.005	0	40	ACAB	
CCOc1ccc([C@@H](N)C(N)=O)cc1	37460233	ZXPYNPILWSFTQE-SECBINFHSA-N	194.234	0.570	0	40	ACAB	
O[C@H]1CCC[C@H]1n1ccnc1	37490118	UFWXFQBIQIVZOP-SFYZADRCSA-N	152.197	0.969	0	40	ACAB	
N=C(N)Nc1cncc(C(=O)O)c1	38575738	KELOEMONGKDWGK-UHFFFAOYSA-N	180.167	0.085	0	40	ACAB	
CN(C)CCC(C)(C)O	39245037	RJQUVLWORVOTCF-UHFFFAOYSA-N	131.219	0.709	0	40	ACAB	
O=C(O)[C@@H](C1CC1)N1CCCC1	41047652	DLLUACCLXAJZNZ-MRVPVSSYSA-N	169.224	0.945	0	40	ACAB	biogenic,in-vitro
C[C@@H]1CNCCN1C1CC1	41166919	CMWWWZDHOHKRPR-SSDOTTSWSA-N	140.230	0.443	0	40	ACAB	
Cc1ccncc1CCN	44371772	UGBWPAWWWLLZIO-UHFFFAOYSA-N	136.198	0.891	0	40	ACAB	in-vitro
O=C(CO)c1cccnc1	45787087	APHOGJYLIQFYOL-UHFFFAOYSA-N	137.138	0.257	0	40	ACAB	
CN[C@@H]1CCN(CC(F)(F)F)C1=O	49647577	LBAHDDQZOVYEQJ-RXMQYKEDSA-N	196.172	0.369	0	40	ACAB	in-vitro
COCC(=O)NC(C)C	70218527	DJALWYUGTGGHDC-UHFFFAOYSA-N	131.175	0.157	0	40	ACAB	
CCOc1cc(C(N)=O)ccc1N	71009934	ITNGANDYYCLWII-UHFFFAOYSA-N	180.207	0.766	0	40	ACAB	
COc1ccc([C@@H](N)C(=O)O)c(F)c1	74236498	FVKJYCAOYMPDDO-MRVPVSSYSA-N	199.181	0.919	0	40	ACAB	
CC(=O)N1C[C@@H]2CCCCN[C@@H]2C1	77010485	DSIBUSHANFBFHH-VHSXEESVSA-N	182.267	0.607	0	40	ACAB	
C[C@H]1NCCOC1(C)C	78210683	UOIGEGHPYLYHLR-ZCFIWIBFSA-N	129.203	0.773	0	40	ACAB	in-vitro
CC(C)(O)CNCC1CCOCC1	82544597	PXGIEPXPOZEUPU-UHFFFAOYSA-N	187.283	0.774	0	40	ACAB	
Nc1nc2c(C(=O)O)cccn2n1	82729093	WNQGKHDKAYETDU-UHFFFAOYSA-N	178.151	0.010	0	40	ACAB	
Cc1cc([C@@H]2CCNC2)n[nH]1	82840990	LMSWOQBHYBLWSP-SSDOTTSWSA-N	151.213	0.795	0	40	ACAB	
CCN1CCNC[C@@H]1c1ncc[nH]1	83340514	HTSARYGPGGALSF-MRVPVSSYSA-N	180.255	0.376	0	40	ACAB	in-vitro
Cn1cnc2ccsc2c1=O	84846924	XISFZWUMMBCVGJ-UHFFFAOYSA-N	166.205	0.995	0	40	ACAB	
C[C@@H](O)[C@@H](C)N1CCC(CO)CC1	87137335	RUWDWAAZKKWFJH-RKDXNWHRSA-N	187.283	0.460	0	40	ACAB	
CCS(=O)(=O)CC1(CN)CCC1	96532046	QILFGMGQZYREHL-UHFFFAOYSA-N	191.296	0.550	0	40	ACAB	
NC(=O)[C@H]1C[C@H]2CC[C@H]1C2	100076160	SLOPJPLJISGXPG-ACZMJKKPSA-N	139.198	0.908	0	40	ACAB	
OC[C@H]1[C@@H](O)[C@H]2C[C@H]1[C@H]1CC=C[C@@H]21	100526255	IPWBXNQFVYOABB-QKAQJGQXSA-N	180.247	0.798	0	40	ACAB	
NCc1ccc2c(N)noc2c1	104469781	GHYKJSGZYRADNG-UHFFFAOYSA-N	163.180	0.869	0	40	ACAB	
COC(=O)C[C@H]1C[C@@H](O)C1	114533093	XMAIKRHUQZOPSW-IZLXSQMJSA-N	144.170	0.320	0	40	ACAB	
Cc1cccc(NC(=O)C(N)=O)c1C	170314546	ATAPTCZRFQYMOG-UHFFFAOYSA-N	192.218	0.727	0	40	ACAB	
Cc1nc(NCCN)cc(N(C)C)n1	217507140	REOQQINJESYSRT-UHFFFAOYSA-N	195.270	0.222	0	40	ACAB	
NCc1cc(N)c(O)c(CC(=O)O)c1	225724334	ZWNPSDTZWUFLFQ-UHFFFAOYSA-N	196.206	0.060	0	40	ACAB	
C[C@]12CC[C@H](N)[C@H](C1)C(=O)N2	225796754	BXTJIJXBUCTPAU-HAFWLYHUSA-N	154.213	0.002	0	40	ACAB	
NC(=O)[C@@H]1C[C@H]1C1CCNCC1	306183706	AMKIVPMPOIOXOM-JGVFFNPUSA-N	168.240	0.107	0	40	ACAB	
Cn1ncc2c1C[C@@H](C(=O)O)CCC2	575423967	IGMQFTWJWDIQSM-ZETCQYMHSA-N	194.234	1.000	0	40	ACAB	
Cc1cncc(O[C@@H]2CCOC2)n1	585651489	OKEFSEFGVLSABV-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
C[C@H]1CN(C)C[C@H](C)C1=O	1296024	QSEAGQPIZOIBLN-BQBZGAKWSA-N	141.214	0.773	0	40	ACAB	
CC(=O)Nc1cc(NC(C)=O)ncn1	1688752	PTEMGJSNACOECE-UHFFFAOYSA-N	194.194	0.393	0	40	ACAB	
COC(=O)c1cc2c(cc1N)OCO2	1873315	DXWUYJUHIZEMFP-UHFFFAOYSA-N	195.174	0.784	0	40	ACAB	in-vitro
CC(=O)Nc1ccc(NN)cc1	2581651	IGCOGQZYAPWSGX-UHFFFAOYSA-N	165.196	0.931	0	40	ACAB	in-vitro
CC1=CNc2nonc2NC1=O	5730832	XVIDEBAPXBKWSM-UHFFFAOYSA-N	166.140	0.337	0	40	ACAB	
N[C@H](C1CC1)[C@H]1COCCO1	17764794	CMGDXLIPLTXFAJ-HTQZYQBOSA-N	157.213	0.139	0	40	ACAB	
Cc1n[nH]c(=S)c(C(N)=O)c1C	20283557	RMNUYSDEMPWTHN-UHFFFAOYSA-N	183.236	0.855	0	40	ACAB	
CCc1cc(CN)n[nH]1	26547201	QBUQWOXNOUFIGB-UHFFFAOYSA-N	125.175	0.431	0	40	ACAB	in-vitro
Cn1c(-c2ccc(N)cc2)n[nH]c1=O	34354716	DNZGVCUMWHNERT-UHFFFAOYSA-N	190.206	0.358	0	40	ACAB	
COC(=O)c1nc(C)cnc1C	39058529	NHHGPPUQNKMNAS-UHFFFAOYSA-N	166.180	0.880	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](C)N1CCOCC1	41053709	GUSHEMUDDUPEBZ-JGVFFNPUSA-N	158.245	0.054	0	40	ACAB	in-vitro
Cn1nnnc1SC1CCNCC1	43501258	MXEPTBVDQHUEAK-UHFFFAOYSA-N	199.283	0.054	0	40	ACAB	
CN(C1CC1)[C@H]1CCCNC1	43501330	ZLUPUGLZFNAERG-VIFPVBQESA-N	154.257	0.833	0	40	ACAB	
CC[C@@H]1C[C@H]1CN	54588221	PLCCCMJDLVVFPX-RITPCOANSA-N	99.177	0.991	0	40	ACAB	
C[C@@H](N)CCC(=O)N(C)C	69838944	SACMKSSUVAEAJX-ZCFIWIBFSA-N	144.218	0.202	0	40	ACAB	
CCCCCNC(=O)COC	70222877	YSBLNCKFTUMGAZ-UHFFFAOYSA-N	159.229	0.939	0	40	ACAB	
CCOC(=O)[C@@H](CN)[C@](C)(N)CC	72210421	HSXIOMZSZUIKPC-VXNVDRBHSA-N	188.271	0.252	0	40	ACAB	
NCc1c2c(c[nH]c1=O)CCCC2	72226579	OGGNBWLVGNHQOJ-UHFFFAOYSA-N	178.235	0.712	0	40	ACAB	
CCN1C[C@H](C)NC[C@H]1C	72482137	QNTATFFRXJXEKI-JGVFFNPUSA-N	142.246	0.689	0	40	ACAB	in-vitro
COC(=O)c1cccc(NCCN)c1	77295301	OZQWZPKGJRGHCS-UHFFFAOYSA-N	194.234	0.844	0	40	ACAB	
COCc1ccn(C)n1	80171918	RFHQLJNVBSNHSA-UHFFFAOYSA-N	126.159	0.567	0	40	ACAB	
N[C@H](CO)c1nccs1	82839712	PQHIWASNKXZJSS-SCSAIBSYSA-N	144.199	0.135	0	40	ACAB	
O=C(O)c1noc(C(F)(F)F)n1	83274578	GLMZIXOOQKQGOT-UHFFFAOYSA-N	182.057	0.787	0	40	ACAB	
CCO[C@H]1C[C@H](N)C12CCOCC2	95883573	JUKJNEUBOWFVOM-IUCAKERBSA-N	185.267	0.919	0	40	ACAB	in-vitro
CC1(C)[C@@H](N)C[C@@H]1O	95883965	MLXIQOVWRZVXSV-WHFBIAKZSA-N	115.176	0.105	0	40	ACAB	in-vitro
C[C@](F)(C(N)=O)c1ccccn1	96171636	NPDBMGWWTAPWEY-MRVPVSSYSA-N	168.171	0.752	0	40	ACAB	
CNC[C@H]1C[C@H]1CN1CCN(C)CC1	96509360	SQNOFUMTMRCGDY-MNOVXSKESA-N	197.326	0.089	0	40	ACAB	
CCc1cnn(CC(=O)O)c1	96528846	ZOZOJXQQYKJMSU-UHFFFAOYSA-N	154.169	0.530	0	40	ACAB	
OCCn1nc2c(c1O)CCCC2	102035122	IIQBUIRAZONYQS-UHFFFAOYSA-N	182.223	0.460	0	40	ACAB	
C[C@H]1CN(C)[C@H](C)C[C@H]1O	102981566	ZMPIXCGEZCZGGJ-XLPZGREQSA-N	143.230	0.707	0	40	ACAB	
CC(C)(C)c1cc(=O)n2ncnc2[nH]1	104181242	SIDAGOBKADHTRI-UHFFFAOYSA-N	192.222	0.715	0	40	ACAB	
Nc1cc2c(cc1CC(=O)O)OCO2	107263462	KFMFBNBNAGFPMR-UHFFFAOYSA-N	195.174	0.625	0	40	ACAB	
CCn1c(C)cnc1C(=O)O	107326192	KLNZVAFPGKKGJH-UHFFFAOYSA-N	154.169	0.910	0	40	ACAB	
CC(C)n1nc(O)cc1C(=O)O	218293193	ZEEBLPJSQOTGSF-UHFFFAOYSA-N	170.168	0.868	0	40	ACAB	
O=C(O)[C@H]1CN[C@H]1C(F)(F)F	252494962	OJDAMECFPSMRDF-STHAYSLISA-N	169.102	0.221	0	40	ACAB	
NC[C@]12CCOC[C@@H]1C2	606301523	HTRVELNUSIKIDU-NKWVEPMBSA-N	127.187	0.372	0	40	ACAB	
O=C(O)C1(F)CC2(C1)OCCO2	953107982	OIMHJVFQZNNZKI-UHFFFAOYSA-N	176.143	0.316	0	40	ACAB	
Cc1cnc(O[C@@H]2COC[C@H]2F)nc1	1227052198	WRYGHNQGIYQVPV-HTQZYQBOSA-N	198.197	0.901	0	40	ACAB	
CNc1nc(F)cc(F)n1	39457	CLKNOBNQYVWDCB-UHFFFAOYSA-N	145.112	0.797	0	40	ACAB	
CCCC(=O)Nc1nnn(CCC)n1	569374	URDZVYLKQDEUBQ-UHFFFAOYSA-N	197.242	0.822	0	40	ACAB	
NC(C(=O)O)(C1CC1)C1CC1	1664873	XURKQOZJWNQCDW-UHFFFAOYSA-N	155.197	0.589	0	40	ACAB	
C[C@@]12OCC[C@H]1CC(=O)O2	1721540	VXZDWZVYCGMRHB-FSPLSTOPSA-N	142.154	0.686	0	40	ACAB	
CCOCCCCO	1755958	QRUOTIJTSNETKW-UHFFFAOYSA-N	118.176	0.795	0	40	ACAB	in-vitro
CC(C)CNC(=O)c1cnccn1	5907952	AYNBETLCAICXKM-UHFFFAOYSA-N	179.223	0.862	0	40	ACAB	
CCOC(=O)CNCc1cccnc1	13281578	KMURZYBMCVUBNG-UHFFFAOYSA-N	194.234	0.734	0	40	ACAB	
N[C@H](Cc1ccoc1)C(=O)O	13352146	ZAFNLUPTKPOREL-ZCFIWIBFSA-N	155.153	0.234	0	40	ACAB	
CCOCCOC1CCNCC1	14631864	YUAFBJXCTHYOSJ-UHFFFAOYSA-N	173.256	0.792	0	40	ACAB	in-vitro
CC(=O)Oc1ccc(=O)[nH]c1	17105134	JLGWWEQRFGMMHK-UHFFFAOYSA-N	153.137	0.300	0	40	ACAB	
CC(C)CNC(=O)[C@@H]1CCCCN1	19413016	DRVXUMFNQUQULU-VIFPVBQESA-N	184.283	0.901	0	40	ACAB	
COCC[C@@H](C)N	20429246	GASMMXGMCKCSJL-RXMQYKEDSA-N	103.165	0.370	0	40	ACAB	in-vitro
CCC(O)(CC)CCO	21300214	LHHAIANRJLAQAE-UHFFFAOYSA-N	132.203	0.920	0	40	ACAB	
CC1(C)OC(=O)c2c1cc[nH]c2=O	22054189	KHMVIOWJEDISGR-UHFFFAOYSA-N	179.175	0.780	0	40	ACAB	in-vitro
COC(=O)C[C@@H](N)c1ccco1	26515742	BUQRVIRMBKZVQH-ZCFIWIBFSA-N	169.180	0.843	0	40	ACAB	
O=C(O)[C@H](O)Cc1cccs1	32006649	FZHYPTLICUTGMO-ZCFIWIBFSA-N	172.205	0.736	0	40	ACAB	
O=C(O)CO[C@@H]1CCCCO1	34498926	JWBQDXPJNGBSDC-SSDOTTSWSA-N	160.169	0.614	0	40	ACAB	
C[C@H]1CCCC[C@]1(N)CN	35676973	CFCWMFSNNMJUNE-YUMQZZPRSA-N	142.246	0.853	0	40	ACAB	in-vitro
Clc1cncnc1N1CCNCC1	35803543	LUIOOJLWCBAEPI-UHFFFAOYSA-N	198.657	0.540	0	40	ACAB	
c1cnnc(OC2CCNCC2)c1	43830131	XSOUKQOKGADJMH-UHFFFAOYSA-N	179.223	0.607	0	40	ACAB	
COCC[C@H](C)CN	45019091	REQVSLUCTVBSQV-LURJTMIESA-N	117.192	0.618	0	40	ACAB	
NCc1cn(-c2ccc(F)cc2)nn1	50224113	UCAULDHLEZUWEP-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
OCCCN[C@H]1CCCSC1	61572187	GHDBFSVZHUJWDP-QMMMGPOBSA-N	175.297	0.854	0	40	ACAB	
CCNCc1cnc(NC)nc1	62717446	MTOCUWSFKFORTQ-UHFFFAOYSA-N	166.228	0.628	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CCCCN2C1	68590780	PTTFWJPLXOUJMB-SFYZADRCSA-N	169.224	0.945	0	40	ACAB	in-vitro
O[C@H]1CN[C@@H](C2CC2)C1	69970661	WQMQMQILRPCGGI-RNFRBKRXSA-N	127.187	0.119	0	40	ACAB	in-vitro
Nc1cccc(COCC(=O)O)c1	72220903	WGRGNODVOJTAIG-UHFFFAOYSA-N	181.191	0.870	0	40	ACAB	
COc1ccc2c(n1)CCNC2	84226708	ZHZTZWVJINYMGW-UHFFFAOYSA-N	164.208	0.736	0	40	ACAB	
COC(=O)[C@@H]1OC12CCOCC2	84324176	ZUDXPXOOODYPDY-LURJTMIESA-N	172.180	0.107	0	40	ACAB	
O=c1ccc2c([nH]1)CCCN2	91302267	NLCHHOZWJORYKD-UHFFFAOYSA-N	150.181	0.733	0	40	ACAB	
CC1(C(=O)CN)CC1	96509278	YCHJHSXVMAWUNQ-UHFFFAOYSA-N	113.160	0.314	0	40	ACAB	
Cc1[nH]c(=O)c(CN)c(C)c1F	96515775	GSGIFDHBMRRMRY-UHFFFAOYSA-N	170.187	0.590	0	40	ACAB	
CN(C)[C@@H]1CCNC1(C)C	104695178	OXMLWYGZRORWEU-SSDOTTSWSA-N	142.246	0.689	0	40	ACAB	
c1nnc(NC2CC2)o1	107323670	KKXJYXKBYJTWDG-UHFFFAOYSA-N	125.131	0.644	0	40	ACAB	
CCc1nc(O)c2nccnc2n1	114398811	LGPQRQCYEQNQJV-UHFFFAOYSA-N	176.179	0.688	0	40	ACAB	
c1ccn(-n2cnnc2)c1	137543687	NCGFQIUZLVWYOW-UHFFFAOYSA-N	134.142	0.391	0	40	ACAB	
COC(=O)/C=C/c1cccc(N)n1	146715060	PHJZLWSWPMRZGR-AATRIKPKSA-N	178.191	0.850	0	40	ACAB	
CCOc1n[nH]cc1C(=O)O	147917077	PHOOBTWKKGDLDB-UHFFFAOYSA-N	156.141	0.507	0	40	ACAB	
CN1CCN(C[C@H]2CCCCO2)CC1	306824883	VIZBTUCZSONBFW-LLVKDONJSA-N	198.310	0.803	0	40	ACAB	
O[C@H]1CCCN(C2CCC2)C1	307125294	ZSUYHWXBHCYJSM-VIFPVBQESA-N	155.241	0.996	0	40	ACAB	
O=Cc1cnc2nc(=S)[nH]n2c1	1738810316	DHKNALVWMYSMGW-UHFFFAOYSA-N	180.192	0.599	0	40	ACAB	
NC[C@H]1CCC[C@@H]1N	1726310	SRGQQZYVZFJYHJ-RITPCOANSA-N	114.192	0.073	0	40	ACAB	
Cc1cc(C)nc(N(C)CC(=O)O)n1	1756684	PWBHUVWCUPCVME-UHFFFAOYSA-N	195.222	0.614	0	40	ACAB	
CC1=CC(=O)N(c2nccs2)C1=O	2582419	DTHAVUDESZHEPD-UHFFFAOYSA-N	194.215	0.963	0	40	ACAB	
NC(=S)Cn1ccccc1=O	4228175	OGACHYMVEYRDDM-UHFFFAOYSA-N	168.221	0.134	0	40	ACAB	
CCCCNC(=O)[C@@H](C)OC(C)=O	5552304	WCNCPOAGGIARED-SSDOTTSWSA-N	187.239	0.854	0	40	ACAB	
CCOC(=O)C=CC(=O)O	8580828	XLYMOEINVGRTEX-UHFFFAOYSA-N	144.126	0.190	0	40	ACAB	
CNc1nc(C)cc(NCCN)n1	8731113	OHCAZMSIKRUMNK-UHFFFAOYSA-N	181.243	0.197	0	40	ACAB	
Cc1nnc(NN)c2cccnc12	17327445	RBRDDTSGRGDOBN-UHFFFAOYSA-N	175.195	0.619	0	40	ACAB	
C[C@@H](OC[C@H]1CCCO1)C(=O)O	19429971	BNCXIKWGIAISFC-RNFRBKRXSA-N	174.196	0.655	0	40	ACAB	
O=CC1=NO[C@H]2CCC[C@@H]12	24287137	POIRGZWXTGKTOW-FSPLSTOPSA-N	139.154	0.740	0	40	ACAB	
CCCC[C@@H](O)CN	26894997	PZOIEPPCQPZUAP-ZCFIWIBFSA-N	117.192	0.496	0	40	ACAB	
O=Cc1cnc2n[nH]cc2c1	35569705	MQSNOUMRWQLOGV-UHFFFAOYSA-N	147.137	0.770	0	40	ACAB	in-vitro
O=C1CSC(=O)N1CCCCO	35650057	WYAXFFNNECRKAT-UHFFFAOYSA-N	189.236	0.454	0	40	ACAB	in-vitro
N[C@@H](C[C@H]1CCCCO1)C(=O)O	36231075	XHRQGKXGXSRDQV-RQJHMYQMSA-N	173.212	0.358	0	40	ACAB	in-vitro
Cc1ncc(CN)o1	36533185	FQEVXKSBFMCYTI-UHFFFAOYSA-N	112.132	0.442	0	40	ACAB	in-vitro
NS(=O)(=O)N1CCc2ccccc21	36924388	IWPJHISUYDXHGJ-UHFFFAOYSA-N	198.247	0.253	0	40	ACAB	in-vitro
CCC[C@@H](N)CC(=O)OC	38324797	UEOPHSISSQTFHC-ZCFIWIBFSA-N	145.202	0.677	0	40	ACAB	in-vitro
CC(=O)C12C3C4C5C3C1C5C42	39069760	XZBJTTXCEKAVHY-UHFFFAOYSA-N	146.189	0.943	0	40	ACAB	
COc1cccc2[nH]c(=O)[nH]c12	39341967	RGAFTXCTIKLLTR-UHFFFAOYSA-N	164.164	0.865	0	40	ACAB	in-vitro
Cc1cc(CN2CCC(O)CC2)no1	39987563	KSGTYTXDPMGQRQ-UHFFFAOYSA-N	196.250	0.940	0	40	ACAB	
O=C(O)/C=C/c1nc(Cl)n[nH]1	66442685	GZNAFTZWFWSTFJ-OWOJBTEDSA-N	173.559	0.556	0	40	ACAB	
Nc1ccncc1CC(=O)O	69941359	SRQDNHUPZXMOOA-UHFFFAOYSA-N	152.153	0.291	0	40	ACAB	
CN(C)CCn1ccc(C(=O)O)n1	70707500	LLQKQXDIODREDX-UHFFFAOYSA-N	183.211	0.143	0	40	ACAB	
CN(C)[C@H](C(=O)O)c1ccccn1	77268245	FKDQUOQSYLHCDG-QMMMGPOBSA-N	180.207	0.769	0	40	ACAB	
CC(=O)c1cocn1	82411845	NGZJBIGWTNAOPZ-UHFFFAOYSA-N	111.100	0.877	0	40	ACAB	
NCc1cn(Cc2ccncc2)cn1	82530138	QVZLZZWHXVSCBR-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
C[C@@H](N)c1cncn1C	82835903	ARKPMOZBRKFUHB-RXMQYKEDSA-N	125.175	0.440	0	40	ACAB	
C[C@@](N)(CO)COC1CCC1	82898663	WQADKERGEKNYIA-MRVPVSSYSA-N	159.229	0.265	0	40	ACAB	
C1CNC[C@@]2(C1)COCCO2	84309224	XCYYZVCCPNKKDY-QMMMGPOBSA-N	157.213	0.155	0	40	ACAB	
OC[C@@H]1CCCN1C1CCNCC1	86431725	NMJCDPULKPGXIV-JTQLQIEISA-N	184.283	0.195	0	40	ACAB	
Cc1nn(C)c(Cl)c1N	88189480	WLXPOBMZOSWCKB-UHFFFAOYSA-N	145.593	0.964	0	40	ACAB	
NCc1ccnn1CCF	95098612	RQHGYAPFNGCMNE-UHFFFAOYSA-N	143.165	0.311	0	40	ACAB	
CC(=O)n1ncc2cc(N)ncc21	98091138	VCLUQIZFNUPMEW-UHFFFAOYSA-N	176.179	0.674	0	40	ACAB	
NC[C@H](O)[C@@H]1Cc2ccccc2O1	217547830	ILCAFIWIUYIZRW-WPRPVWTQSA-N	179.219	0.310	0	40	ACAB	
CNC(=O)C1C[C@@H]2CC[C@@H](C1)C2O	217600950	SVMNVUFSJWHRLQ-MSIFESELSA-N	183.251	0.530	0	40	ACAB	
NC[C@@H]1CC[C@H](O)CS1	225801045	MHJKLOXMLJDSQG-WDSKDSINSA-N	147.243	0.202	0	40	ACAB	
O=C1CC(=O)[C@@H]2CCCCN2C1	228980948	YIPDZGXSYWVDBC-QMMMGPOBSA-N	167.208	0.383	0	40	ACAB	
C[C@H](CCO)CNC1CSC1	307865759	JHBGMNDXOOMKAJ-SSDOTTSWSA-N	175.297	0.710	0	40	ACAB	
CCn1ncc2c1C[C@@H](C(=N)N)CC2	575424509	LUXXPBQWBSROKV-ZETCQYMHSA-N	192.266	0.944	0	40	ACAB	
CC(=O)O[C@H]1CS[C@@H](C(=O)O)O1	403171	WRUGSNIJLUOGQF-XINAWCOVSA-N	192.192	0.050	0	40	ACAB	in-vitro
CNC1CCC(C(=O)O)CC1	1557761	DYQVRDISZFVXHV-UHFFFAOYSA-N	157.213	0.849	0	40	ACAB	
COCCOc1ccc(C(=O)O)cn1	19388440	WZTUGPZSOYQWBL-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	in-vitro
CC(C)CC(=O)N1CCCNCC1	19679924	AEBLYKSUJSUQLD-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	in-vitro
COC(=O)CNC(C)C	19885483	JFDSZJZAEPWYJL-UHFFFAOYSA-N	131.175	0.157	0	40	ACAB	in-vitro
NC(=O)c1ccc(NC(N)=S)cc1	20367856	XTYKBSFGAWPGRS-UHFFFAOYSA-N	195.247	0.441	0	40	ACAB	
OCCOCCOCC(F)(F)F	34412866	FLVKDHVGTWCYPK-UHFFFAOYSA-N	188.145	0.574	0	40	ACAB	
O[C@H]1COC[C@H]1NC1CCCCC1	37872793	GXTGMNFBWMYHQC-ZJUUUORDSA-N	185.267	0.668	0	40	ACAB	
C[C@H]([C@@H]1CCNC1)N(C)C	38415750	NNGZGGWCIUUAEX-HTQZYQBOSA-N	142.246	0.546	0	40	ACAB	
COC12CCN(CC1)CC2	38886825	YAZVALIFWKLNDA-UHFFFAOYSA-N	141.214	0.871	0	40	ACAB	
Oc1ccc(-n2ccnn2)cc1	39233420	RSZRMXYZBCUXAL-UHFFFAOYSA-N	161.164	0.973	0	40	ACAB	in-vitro
CC(C)Cc1noc(CC(=O)O)n1	40928888	VGWZEWLAMCOXNR-UHFFFAOYSA-N	184.195	0.895	0	40	ACAB	
COC(=O)N1CC[C@@H](CN)C1	50246413	CSHBJCPDOQRAEV-LURJTMIESA-N	158.201	0.033	0	40	ACAB	in-vitro
C[C@H](N)C1(N2CCOCC2)CCCC1	71373479	ATFSZHZPWJAUHO-JTQLQIEISA-N	198.310	0.979	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCc2cn[nH]c2C1	71790290	VMJCCYRJNABUBO-YFKPBYRVSA-N	166.180	0.599	0	40	ACAB	in-vitro
CC(=O)OCCCF	72265731	XGCZQQKWWLJHEE-UHFFFAOYSA-N	120.123	0.909	0	40	ACAB	
Cn1cc(-c2oncc2C(=O)O)cn1	74268095	UAHFHYVGNBCYCG-UHFFFAOYSA-N	193.162	0.773	0	40	ACAB	in-vitro
Cc1ccn2c(C(=O)O)cnc2n1	82869349	NUPHOHVAZPCLSS-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
CN(C)c1ccncc1CN	83138051	WQNCLEWHLMOOJZ-UHFFFAOYSA-N	151.213	0.606	0	40	ACAB	
CC(C)[C@H]1CC[C@H](C(=O)O)C(=O)N1	83965340	QXFGYIHWNBEEGG-NKWVEPMBSA-N	185.223	0.622	0	40	ACAB	
CC(C)C1(N)COC1	84327113	DCBZHWMKQLLNHA-UHFFFAOYSA-N	115.176	0.370	0	40	ACAB	
NCc1ccc2c(c1)CNC2	95883808	SJMBHSUNHWDOJC-UHFFFAOYSA-N	148.209	0.749	0	40	ACAB	in-vitro
O=C(O)[C@H]1CC(F)(F)CCN1	95917507	GEKRVNGNCNQGJM-SCSAIBSYSA-N	165.139	0.458	0	40	ACAB	
O=C(O)C12C3[C@@H]4C5CC([C@H]41)[C@@H]2[C@@H]53	100937313	MOOVPWJLDNIYBR-SRUMORSBSA-N	162.188	0.829	0	40	ACAB	
Cc1nc(N)cc([C@@H]2CCCN2)n1	107286604	PRAFUNURJIIJIU-ZETCQYMHSA-N	178.239	0.792	0	40	ACAB	
O=C1CNC2(CCCC2)CN1	108282736	FAUBISAFFNZXQD-UHFFFAOYSA-N	154.213	0.019	0	40	ACAB	
O[C@@]1(CC2CC2)CCNC1	161152741	PCJCNVQNQWNVRM-MRVPVSSYSA-N	141.214	0.511	0	40	ACAB	
O=C(O)COc1cc2ccccn2n1	218299625	VKRIQONBQOFLEQ-UHFFFAOYSA-N	192.174	0.798	0	40	ACAB	
CCOCCCN[C@@H]1CCC[C@@H]1N	218872617	POQYCEQAWZABRK-VHSXEESVSA-N	186.299	0.882	0	40	ACAB	
CON(C)C(=O)[C@H]1C[C@H](C)CO1	256050149	CXYZOIUKEBKMGV-NKWVEPMBSA-N	173.212	0.431	0	40	ACAB	
CC[C@]1(C)C[C@@]1(N)C(=O)OC	256051231	IIGPNXATCIXAKG-HTQZYQBOSA-N	157.213	0.677	0	40	ACAB	
CC1(C)CO[C@H](CNN)C1	256054907	YHCBKSFFWAKWDQ-LURJTMIESA-N	144.218	0.265	0	40	ACAB	
NC[C@H]1[C@@H]2CN(CCF)C[C@H]12	306137977	RLRYUSJKXCIFQC-WHUPJOBBSA-N	158.220	0.092	0	40	ACAB	
c1n[nH]cc1[C@@H]1CCOC1	585146575	LWCNNMRHNQFZND-ZCFIWIBFSA-N	138.170	0.914	0	40	ACAB	
Cc1nsc(O[C@@H]2CCN(C)C2)n1	585651130	ANMKFFPMIOTCOY-SSDOTTSWSA-N	199.279	0.929	0	40	ACAB	
O=C1Nc2ncccc2O[C@H]1CCO	1384405	XOPGOUFNCUZCBT-ZETCQYMHSA-N	194.190	0.164	0	40	ACAB	in-vitro
Cc1nc2[nH]nc(O)c2nc1C	1605062	YYDKODLMBYYMRY-UHFFFAOYSA-N	164.168	0.675	0	40	ACAB	in-vitro
O=C1O[C@@H]2CC[C@H]1C2	1676522	PXIPIYIAXWNZCU-CRCLSJGQSA-N	112.128	0.712	0	40	ACAB	
Cc1ccn2nnnc2c1	1683868	ROMMFYPMPSZBEK-UHFFFAOYSA-N	134.142	0.433	0	40	ACAB	
NCC1=CCCCO1	5188312	DVOBWGYOTJOCAJ-UHFFFAOYSA-N	113.160	0.639	0	40	ACAB	
CCNC(=O)C(=O)NCCC(C)C	9909365	VTJZMXLFTCTMHS-UHFFFAOYSA-N	186.255	0.285	0	40	ACAB	
O=C1C=CC(=O)N1Cc1ccccn1	11535754	ADFKONUNMDNABY-UHFFFAOYSA-N	188.186	0.507	0	40	ACAB	
Cc1cccc(NC(=O)CCN)n1	11805380	YWJXVJLAWFNQDZ-UHFFFAOYSA-N	179.223	0.677	0	40	ACAB	in-vitro
COC(=O)/C=C\C(C)=C/C(=O)OC	17131389	WDFXHNOUHYPKCA-RZSVFLSASA-N	184.191	0.835	0	40	ACAB	
C[C@@H]1C[C@@H](C(=O)O)N(C)C(=S)N1	19737102	CDAJZCNTWUHNTF-UHNVWZDZSA-N	188.252	0.038	0	40	ACAB	
CNCC(=O)Nc1cc(C)ccn1	19844240	MKMXMYQLOQBORD-UHFFFAOYSA-N	179.223	0.548	0	40	ACAB	in-vitro
CCC[C@H](OC)C(=O)OC	22538736	NHTDLPGAPVMZMC-LURJTMIESA-N	146.186	0.975	0	40	ACAB	
CCc1c(C)nc(NC)[nH]c1=O	25489049	QZYJJFVDJOMOBA-UHFFFAOYSA-N	167.212	0.682	0	40	ACAB	
CSc1ncc(CO)n1C	30678010	JSGNXGJXVXAVGU-UHFFFAOYSA-N	158.226	0.634	0	40	ACAB	
CNCc1ccccc1-n1cncn1	34825218	IOZKLGIATHTZLC-UHFFFAOYSA-N	188.234	0.987	0	40	ACAB	
CC(C)N[C@H](C)CC(=O)O	35747434	MYCXVCIWQRXWFS-ZCFIWIBFSA-N	145.202	0.848	0	40	ACAB	
FC(F)(F)CO[C@H]1CCNC1	51782366	DDONDEJNLINCKA-YFKPBYRVSA-N	169.146	0.927	0	40	ACAB	
COC[C@]1(C)C[C@@H]1N	53199852	HZCQEAXWMHMMJT-WDSKDSINSA-N	115.176	0.370	0	40	ACAB	
CNC(=O)CCn1nc(C)cc1C	69381614	MKSDXWNRQPZEGS-UHFFFAOYSA-N	181.239	0.636	0	40	ACAB	
O=C(O)c1ccc2c(c1)C(=O)NCC2	70531818	HAXKBOAGHSGHLU-UHFFFAOYSA-N	191.186	0.671	0	40	ACAB	in-vitro
Cc1cncc(S(=O)(=O)O)c1C	71255542	LBHORQORNPBPJU-UHFFFAOYSA-N	187.220	0.945	0	40	ACAB	
Cc1ccnc(C2CNC2)n1	72187569	RDVZHTNFOGEUOV-UHFFFAOYSA-N	149.197	0.472	0	40	ACAB	
CN1C(=O)[C@H](N)[C@H]1c1ccccc1F	72228288	XMCWSCUQKJEEJL-RKDXNWHRSA-N	194.209	0.666	0	40	ACAB	
CC1(NC2CC2)CNC1	80602348	QWZGBZNTIUPYQV-UHFFFAOYSA-N	126.203	0.100	0	40	ACAB	
N[C@H]1CCN(c2cc(C3CC3)[nH]n2)C1	96517182	YMUSIOCQMKOTPP-QMMMGPOBSA-N	192.266	0.825	0	40	ACAB	
CCc1nnc([C@H]2CNCCO2)o1	98210280	XOSGOQVMKNGIAK-ZCFIWIBFSA-N	183.211	0.293	0	40	ACAB	in-vitro
CCC1=NC2(CCNCC2)C(=O)N1C	98213819	PCBQBDVHXJTQQA-UHFFFAOYSA-N	195.266	0.389	0	40	ACAB	
CN(C)[C@H]1CC[C@@H](NCCO)CC1	100201951	PGIZWTMEICMNQL-MGCOHNPYSA-N	186.299	0.441	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2CC[C@@H]1[C@@H](O)C2	100281938	HFIRAHKXIVJIBZ-JBDRJPRFSA-N	184.235	0.957	0	40	ACAB	
O=C1N[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	100396749	WBZQHVKGKQXWMW-GBNDHIKLSA-N	135.166	0.307	0	40	ACAB	
CN1C[C@@H]2CC[C@H](CN)C[C@H]2C1	102205363	KMKLGROJUUVCRC-GUBZILKMSA-N	168.284	0.923	0	40	ACAB	
CC(C)(C)n1ncc(O)cc1=O	141155890	AIVTXBTVPFNYIW-UHFFFAOYSA-N	168.196	0.704	0	40	ACAB	
S=C1NC(=S)n2cccc21	216684090	UOIYFIYBBBSTET-UHFFFAOYSA-N	168.246	0.900	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]1c1c[nH]cn1	225756080	WCDZMUGDPXWHCG-NTSWFWBYSA-N	166.180	0.686	0	40	ACAB	
FC1(F)CNC12CCOCC2	306145972	XRIWPTCCRSMSPV-UHFFFAOYSA-N	163.167	0.774	0	40	ACAB	
O=C(O)[C@@H]1CCC2(CC2)O1	306824711	UVVOBYFSGVMNMV-YFKPBYRVSA-N	142.154	0.783	0	40	ACAB	
CN(C)c1cc(F)nc(N)n1	333481	OMRWFPPROQPSOT-UHFFFAOYSA-N	156.164	0.264	0	40	ACAB	
Fc1ccc(-n2cnnn2)cc1	345088	SRYSZGDWCLIPNV-UHFFFAOYSA-N	164.143	0.801	0	40	ACAB	
CNC(=O)c1ccc2c(c1)ncn2C	577494	UPAIPNHVGFENSB-UHFFFAOYSA-N	189.218	0.933	0	40	ACAB	
CC1=C(C)[C@@H](C(=O)O)[C@@H]1C(=O)O	1664412	GUEONWKFKFCICE-PHDIDXHHSA-N	170.164	0.738	0	40	ACAB	
CC[C@H]1CCC[C@@]12NC(=O)NC2=O	1665158	VJXHIENFTGBOEC-IMTBSYHQSA-N	182.223	0.775	0	40	ACAB	
CC(C)COS(=O)(=O)O	1700064	JVNPHYVDWYJFES-UHFFFAOYSA-N	154.187	0.462	0	40	ACAB	
C[C@H]1[C@@H](C)C(=O)CCN1C	4342481	QVQFNUCLTKVBBY-RQJHMYQMSA-N	141.214	0.916	0	40	ACAB	
C/C=C\C=C/C(N)=O	4976360	JPXCVMIARYLSGU-LDIADDGTSA-N	111.144	0.604	0	40	ACAB	
NCCOC(=O)c1ccccc1	6095811	JOTMFOWEVMXFHO-UHFFFAOYSA-N	165.192	0.802	0	40	ACAB	
O=c1c[n+](CCc2ccccc2)[nH]o1	6579656	WVYNJTKAJBEXRO-UHFFFAOYSA-O	191.210	0.498	0	40	ACAB	
O[C@@H](CF)COCC(F)(F)F	15443470	YQAQUAKNUBQELU-BYPYZUCNSA-N	176.109	0.896	0	40	ACAB	
COC(=O)CCNC[C@@H]1CCCO1	19736901	AKQVSTFBBJAHGJ-QMMMGPOBSA-N	187.239	0.318	0	40	ACAB	in-vitro
CCc1ncc(C(=O)O)c(=O)[nH]1	20135965	TXNBXCNSEIEFPJ-UHFFFAOYSA-N	168.152	0.031	0	40	ACAB	
C[C@H]1C[C@H]1C(=O)N1CCNCC1	20284255	SMLHLXHCIJUNJT-JGVFFNPUSA-N	168.240	0.074	0	40	ACAB	in-vitro
CCCn1nccc1CO	26547462	KWAQXBIMWZCWHE-UHFFFAOYSA-N	140.186	0.785	0	40	ACAB	
c1ncc2c(n1)CCC2	36466068	BJUPTJXRJDXLHF-UHFFFAOYSA-N	120.155	0.965	0	40	ACAB	
N[C@@H](CO)c1cccc(F)c1	36949506	ZPXAEESIPIUPTJ-QMMMGPOBSA-N	155.172	0.818	0	40	ACAB	in-vitro
CN(C[C@H]1CCCN1)C1CC1	37081298	CHCZBHBNZPBIAD-MRVPVSSYSA-N	154.257	0.833	0	40	ACAB	
Nc1ccn(Cc2ccncc2)n1	37418636	GZUJGDQYNAJGBM-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
NC(=O)[C@H](N)c1ccccc1F	37460237	DVVPRHYWEYAICY-SSDOTTSWSA-N	168.171	0.311	0	40	ACAB	in-vitro
CC(=O)C12CC(C(=O)O)(C1)C2	38810016	JUEOPDFUPZDVKM-UHFFFAOYSA-N	154.165	0.830	0	40	ACAB	
Cc1c(OCC(=O)O)c(=O)ccn1C	41127983	KJMWFHMOJAEXPY-UHFFFAOYSA-N	197.190	0.157	0	40	ACAB	
CC(C)NC(=O)c1cccc[n+]1[O-]	46085513	CFVSRYGSZYBWEL-UHFFFAOYSA-N	180.207	0.458	0	40	ACAB	
CNCc1cnc(N2CCCC2)nc1	48326689	FVLYAUBTELUMHT-UHFFFAOYSA-N	192.266	0.796	0	40	ACAB	
CC(C)c1nc(N)n(C)n1	54697892	VCTVUJOTOJYMIS-UHFFFAOYSA-N	140.190	0.521	0	40	ACAB	in-vitro
O=C(O)c1cn(-c2cnccn2)cn1	59999809	DRSIJWOLJLFVOR-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
c1cnc2cc(-c3nnn[nH]3)ccc2n1	69977205	NIHGJQLQPOUXIJ-UHFFFAOYSA-N	198.189	0.810	0	40	ACAB	
CC1(C)C[C@@]1(CN)CO	70500764	BDPVGSNZNXLOHZ-SSDOTTSWSA-N	129.203	0.354	0	40	ACAB	
c1ccc([C@@H]2COCCN2)nc1	71495748	DVUOZCFMRLDACP-VIFPVBQESA-N	164.208	0.743	0	40	ACAB	
Cn1cc(Cl)c(CC(=O)O)n1	72209638	ILQSSGJYVMTKRK-UHFFFAOYSA-N	174.587	0.701	0	40	ACAB	
O=C(O)[C@H]1CCCc2[nH]ncc21	74941673	QCTOLZCFRFGINX-YFKPBYRVSA-N	166.180	0.914	0	40	ACAB	in-vitro
Cc1cc(=O)ccn1CC(=O)O	76595747	UTELSPRQTQBKAR-UHFFFAOYSA-N	167.164	0.241	0	40	ACAB	
Cc1cn2c(n1)CC[C@@H](C(=O)O)C2	82396670	IPCHLUCENVOLLJ-SSDOTTSWSA-N	180.207	0.839	0	40	ACAB	
NC[C@@]1(O)CCCSC1	83268043	OIGYWBHEURHRPF-LURJTMIESA-N	147.243	0.203	0	40	ACAB	
N[C@H](C[C@@H]1CCSC1)C(=O)O	83272392	DJUYAFZWAGJKJX-NTSWFWBYSA-N	175.253	0.542	0	40	ACAB	
Nc1cn(CC(F)F)nn1	86491404	SVRPESGMNBVOQD-UHFFFAOYSA-N	148.116	0.125	0	40	ACAB	
CNC(C)(C)C(=O)OC	87608295	UPRQJWQKAGNUDA-UHFFFAOYSA-N	131.175	0.157	0	40	ACAB	biogenic,in-vitro
NNC1CCC2(CC1)OCCO2	95080072	QEPOUWFTAJMFDQ-UHFFFAOYSA-N	172.228	0.135	0	40	ACAB	
CN1C(=O)CS[C@@]12CCCNC2	95221111	QVHYJXOFCNWXQB-MRVPVSSYSA-N	186.280	0.271	0	40	ACAB	
CCc1c(CO)nn(C)c1OC	96509314	RDRBODYVEBNESB-UHFFFAOYSA-N	170.212	0.483	0	40	ACAB	
Cc1cc(N2CCC(CN)CC2)n[nH]1	96531594	OCWWQBITUXAQPX-UHFFFAOYSA-N	194.282	0.893	0	40	ACAB	
CNC(=O)c1ccc(F)cn1	98175424	VJRMBAFERXORIC-UHFFFAOYSA-N	154.144	0.580	0	40	ACAB	
NS(=O)(=O)c1cccc(Cl)n1	98175546	QINHNCPJECYNMH-UHFFFAOYSA-N	192.627	0.382	0	40	ACAB	in-vitro
N[C@@H]1C2C[C@@H]3C[C@@H](C2)CC1(N)C3	104202280	CCZNQFWUNRMXSN-CDXJPQDZSA-N	166.268	0.851	0	40	ACAB	
C[C@]1(C(F)(F)F)CNCCO1	108287710	UCUUZMZEDAAOPY-RXMQYKEDSA-N	169.146	0.927	0	40	ACAB	in-vitro
CNC(=O)[C@@]12CC[C@H](C[C@@H]1O)C2(C)C	108624984	CGAYPKCQMAMDCV-VHSKPIJISA-N	197.278	0.920	0	40	ACAB	
C[C@]1(C(=O)O)CC[C@@H](O)C1	199943729	LREMSHKDPPGKOV-VDTYLAMSSA-N	144.170	0.622	0	40	ACAB	
O=c1[nH]ccc2oc(CO)cc12	217471846	YPHFBNZBIHDHBT-UHFFFAOYSA-N	165.148	0.613	0	40	ACAB	
OCc1cn(-c2cccnc2)cn1	217749628	YDJWELLNODFLGN-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	
COc1cc(F)cnc1NN	238359068	YTWUQQSNYNCGLK-UHFFFAOYSA-N	157.148	0.515	0	40	ACAB	
O[C@@H]1CCC[C@@H]1NC[C@H]1CCCO1	250642866	ICCJZPSGUDQGLT-KXUCPTDWSA-N	185.267	0.668	0	40	ACAB	
NCC[C@@H]1C[C@@H]2CCC[C@H]2N1	252537966	MLVCHJBYNYVFCR-DJLDLDEBSA-N	154.257	0.866	0	40	ACAB	
Cc1cc(N[C@@H]2CC[C@@H]2O)ncn1	585297485	FHHRWGAERAHVRR-SFYZADRCSA-N	179.223	0.720	0	40	ACAB	
NC[C@H]1COCC(F)(F)C1	953075672	WRFBYLZPDFBHQE-YFKPBYRVSA-N	151.156	0.617	0	40	ACAB	
CSc1nc(=O)n2ccccc2n1	1384984	XGEOCYDPKMSQEM-UHFFFAOYSA-N	193.231	0.811	0	40	ACAB	
C[C@H](O)[C@H]1CCCCN1	1580298	GSPAVZIEDMALNO-NKWVEPMBSA-N	129.203	0.509	0	40	ACAB	in-vitro
O=C1OCc2ccncc21	2557975	QAUIZSWZXQFEJL-UHFFFAOYSA-N	135.122	0.752	0	40	ACAB	
CCC[C@@](N)(CC)C(=O)O	6381097	LBGMPMJSIJSELV-ZETCQYMHSA-N	145.202	0.979	0	40	ACAB	in-vitro
CC1=[N+]([O-])[C@H](O)C(C)(C)[N+]([O-])=C1C	13777907	DSGAEJCTADBXBG-SSDOTTSWSA-N	186.211	0.039	0	40	ACAB	
COCCNC(=S)NC(C)(C)C	13820549	PIONGDWNCCJVRZ-UHFFFAOYSA-N	190.312	0.895	0	40	ACAB	
N/N=c1/nc(-c2ccccc2)[nH]s1	16928835	ADTJCPOXCWPHLS-UHFFFAOYSA-N	192.247	0.913	0	40	ACAB	
CCCCc1nnc(N)o1	19074733	JANUDBLANRHSLI-UHFFFAOYSA-N	141.174	0.994	0	40	ACAB	in-vitro
CC1CCN(N)CC1	19168377	UQUHQKVINDTPNE-UHFFFAOYSA-N	114.192	0.592	0	40	ACAB	
COCCNC(=O)CCCCCN	19505256	BEAAHUGVCPIICO-UHFFFAOYSA-N	188.271	0.268	0	40	ACAB	
C[C@@H](Oc1cccnc1)C(=O)O	20216386	ZREDEAUTHWGQBB-ZCFIWIBFSA-N	167.164	0.934	0	40	ACAB	in-vitro
Cc1nc(NC(=O)CN)sc1C	31959922	WSUMQLNETAMCFV-UHFFFAOYSA-N	185.252	0.657	0	40	ACAB	
C[C@H]1CCCC[C@@H]1N(C)CC(N)=O	32777660	XSFNDOMZJAFXNW-IUCAKERBSA-N	184.283	0.982	0	40	ACAB	
CN(C)CC[C@H]1CCCN1	32914979	YSIPQGUGLHBNQY-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
CCc1nc(CCO)cnc1CCO	34017039	GFRYXKSZINFSSE-UHFFFAOYSA-N	196.250	0.109	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@H]2CCCO[C@H]21	36379893	HSQSGWOCFUFUIH-HSUXUTPPSA-N	142.154	0.496	0	40	ACAB	in-vitro
Cc1ccc(CNC(=O)CO)cc1F	36757573	BBQKXUJKUIXVCT-UHFFFAOYSA-N	197.209	0.743	0	40	ACAB	
C[C@@]1(N)CCC[C@@H]1N	39406865	LZCZJOQIFNWYCU-NTSWFWBYSA-N	114.192	0.215	0	40	ACAB	
NC(=O)COc1ccc(F)c(F)c1	48274833	PCICJIGMKIYFBJ-UHFFFAOYSA-N	187.145	0.829	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H](C(F)(F)F)N1	57219041	SWUGLMJWGYDVDN-IMJSIDKUSA-N	183.129	0.754	0	40	ACAB	
Cn1c(CN)nnc1-c1ccccc1	58520707	XCQBFCCJUQHDRM-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
O=C(O)[C@H]1CC(c2cccs2)=NN1	59690971	JEGPFXWURSZSBB-ZCFIWIBFSA-N	196.231	0.899	0	40	ACAB	
COCC(=O)N1C[C@H](C)O[C@@H](C)C1	70222895	ZBXQSQXCPYTIRB-YUMQZZPRSA-N	187.239	0.269	0	40	ACAB	
CCCc1nnc(CO)s1	72206858	NRWAMGBJDHBDQC-UHFFFAOYSA-N	158.226	0.983	0	40	ACAB	
O=c1[nH]ccc2cn[nH]c12	72230699	RPXFCERITFUFCN-UHFFFAOYSA-N	135.126	0.251	0	40	ACAB	
CN(CCO)C[C@H]1CCCN1C	79405859	SCVKPRVVDWCNGZ-SECBINFHSA-N	172.272	0.005	0	40	ACAB	
OCC[C@H]1CCO1	81915434	FYWXEPBGKJLBFK-YFKPBYRVSA-N	102.133	0.158	0	40	ACAB	
CN1CCC[C@H]2NCC[C@@H]21	82410167	UVIBURNTGPPPMV-SFYZADRCSA-N	140.230	0.443	0	40	ACAB	
CN1C(=O)Cc2c(C(=O)O)cccc21	82888965	ABDDQEHFBXAFKF-UHFFFAOYSA-N	191.186	0.904	0	40	ACAB	
CC(C)COc1c[nH]c(CN)cc1=O	84968991	GMHYKRZUYWXHQX-UHFFFAOYSA-N	196.250	0.868	0	40	ACAB	
O=C1Cc2ccc(C(=O)O)nc2N1	89221909	ZGDPEGWJGNTFIT-UHFFFAOYSA-N	178.147	0.274	0	40	ACAB	in-vitro
NC[C@H]1CCS1	96034428	CJILFEQOCDJDGI-SCSAIBSYSA-N	103.190	0.451	0	40	ACAB	in-vitro
CCOC(=O)[C@H](SC)C(C)=O	96509679	OTSZNJPJMBPQTN-ZCFIWIBFSA-N	176.237	0.870	0	40	ACAB	
OC1([C@H]2CCNC2)CC1	104695057	WYKFREDGEVUNBV-LURJTMIESA-N	127.187	0.121	0	40	ACAB	
O=c1[nH]c(=S)[nH]c2cccnc12	138233067	VISBXAKTKBBLKW-UHFFFAOYSA-N	179.204	0.981	0	40	ACAB	
CC(C)(O)c1cccc2cnnn12	212704014	XYACTXADYQYVEV-UHFFFAOYSA-N	177.207	0.957	0	40	ACAB	
CC[C@H]1CNCC[C@@H]1C(N)=O	215384263	HRVJWEFLJHLRCQ-BQBZGAKWSA-N	156.229	0.107	0	40	ACAB	
COC(OC)c1ccnnc1	225756660	MMKSTOUDZMSKAW-UHFFFAOYSA-N	154.169	0.768	0	40	ACAB	
NC1CN(c2cccnc2)C1	231564519	ACRMQJYLNHOEJI-UHFFFAOYSA-N	149.197	0.229	0	40	ACAB	
CO[C@@H]1CNC[C@]12CCCO2	257299769	RRNKNYKSQIUTTR-HTQZYQBOSA-N	157.213	0.154	0	40	ACAB	
COCc1c(CN)cnn1C	408717252	XLQPABHYOMEDOH-UHFFFAOYSA-N	155.201	0.025	0	40	ACAB	
CCN1N=C([C@H]2CCOC2)CC1=O	634584591	HKGIQQOOYOGGQC-ZETCQYMHSA-N	182.223	0.631	0	40	ACAB	
OC[C@H]1[C@@H]2C[C@@H]3NC[C@@H]1[C@H]3C2	950757479	IVYPWVYKYLTMGJ-ABRLLLAPSA-N	153.225	0.223	0	40	ACAB	
O=C1NC(=S)N/C1=C/c1ccco1	174918	GARSQZBFJYWLJC-GQCTYLIASA-N	194.215	0.625	0	40	ACAB	
C1CO[C@H](CNC[C@H]2CCCO2)C1	1555520	WLEPBZLOVVHVIK-AOOOYVTPSA-N	185.267	0.934	0	40	ACAB	
CC(C)COC(=O)CCN1CC1	1667838	URXZXOSYVVBVTM-UHFFFAOYSA-N	171.240	0.891	0	40	ACAB	
COCCOc1nccc(N)n1	1749220	UDLFNLQBTQFIPY-UHFFFAOYSA-N	169.184	0.084	0	40	ACAB	
CNC[C@@H]1CCCC[C@@H]1NC	1866052	RUPZQOPHIWXFMJ-IUCAKERBSA-N	156.273	0.984	0	40	ACAB	
CC(C)S[C@@H]1NC(=O)N(C)C1=O	2025400	UFBBOWSCYXGFAL-YFKPBYRVSA-N	188.252	0.636	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	5456421	IVVOCRBADNIWDM-XZBKPIIZSA-N	184.191	0.818	0	40	ACAB	
CN1C(=O)COc2ccccc2C1=O	6662481	ANQZOKCMSCRSOE-UHFFFAOYSA-N	191.186	0.678	0	40	ACAB	
Nc1nc(N)c2c(n1)CCCCC2	6855151	JCOWDXJJXHEPHO-UHFFFAOYSA-N	178.239	0.910	0	40	ACAB	
CSc1nc2c(=O)[nH]cnc2[nH]1	8581267	JUWSXVHEVARMGZ-UHFFFAOYSA-N	182.208	0.368	0	40	ACAB	
COC(=O)C=CC(C)=O	13532211	GLVNZYODMKSEPS-UHFFFAOYSA-N	128.127	0.305	0	40	ACAB	
N[C@H]1CC(=O)N(C2CCCC2)C1	20274988	NAXXXUBOAYFUGT-ZETCQYMHSA-N	168.240	0.489	0	40	ACAB	
Cc1ncncc1C=O	20443760	WVJQNZDDJVKNTJ-UHFFFAOYSA-N	122.127	0.598	0	40	ACAB	in-vitro
OC[C@H]1CC=C[C@H](O)C1	21987200	JMVASHRLICGBHU-BQBZGAKWSA-N	128.171	0.306	0	40	ACAB	in-vitro
C[C@H](NC[C@@H]1CCCO1)C(=O)O	22122468	UYRRLWCTYDIUOL-BQBZGAKWSA-N	173.212	0.228	0	40	ACAB	
COc1ccccc1CC(=O)C(=O)O	22217222	WVDSVSHMWAOGLS-UHFFFAOYSA-N	194.186	0.891	0	40	ACAB	in-vitro
CC(C)(C)N1CC[C@H]1CN	22586514	FPTNQKRYZXLXLB-ZETCQYMHSA-N	142.246	0.818	0	40	ACAB	
O=c1[nH]cncc1-c1ccncc1	31571205	MZDSAQFMGVWPIS-UHFFFAOYSA-N	173.175	0.832	0	40	ACAB	
O=C(O)/C=C\C(=O)Nc1cccnc1	31729054	DVKSJLWFAOFXDM-ARJAWSKDSA-N	192.174	0.661	0	40	ACAB	
Cn1c(C(F)(F)F)ccc(N)c1=O	32628951	QTYLMXXFEQJOJQ-UHFFFAOYSA-N	192.140	0.986	0	40	ACAB	
NC(=O)c1ccccc1C=O	34573429	BIZCBYJEVMKIDD-UHFFFAOYSA-N	149.149	0.598	0	40	ACAB	in-vitro
NCCCc1nnc2n1CCCCC2	34962145	QPROXFVNYJTCCD-UHFFFAOYSA-N	194.282	0.896	0	40	ACAB	in-vitro
CC(=O)Nc1cc(C)nn1CCCN	36379895	JWZBFDXTQFBTPB-UHFFFAOYSA-N	196.254	0.499	0	40	ACAB	
O=C1NCCn2nc3c(c21)CCCC3	39115508	NXJXUHCZSOACBW-UHFFFAOYSA-N	191.234	0.505	0	40	ACAB	
C[C@H]1CN2CCC[C@H]2CN1	39957297	ZUILOGVUGKBLHW-YUMQZZPRSA-N	140.230	0.443	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H](NC)C(N)=O	41042060	CAAAQGIZHMERNZ-NTSWFWBYSA-N	144.218	0.106	0	40	ACAB	
O=C(O)c1cccnc1NCCO	42783860	FTLDWPXYMRSICF-UHFFFAOYSA-N	182.179	0.184	0	40	ACAB	
C[C@H]1CN[C@H]1C	44257591	BMVHDBKYVGUEIX-WHFBIAKZSA-N	85.150	0.614	0	40	ACAB	
Cn1nccc1CCCN	44282028	GGQSBSVBYVTPHI-UHFFFAOYSA-N	139.202	0.311	0	40	ACAB	
CN(CC1CC1)C[C@@H]1CCNC1	51889575	OCCRWIBMVVTWSL-SNVBAGLBSA-N	168.284	0.938	0	40	ACAB	in-vitro
COC[C@@]1(C)C[C@H]1CN	54587236	VUAQROYAKWKVHZ-NKWVEPMBSA-N	129.203	0.618	0	40	ACAB	
C[C@H]1C[C@@H](NN)CCO1	59622652	VHELWFQUSZKTRS-WDSKDSINSA-N	130.191	0.017	0	40	ACAB	in-vitro
CCO[C@H](C)c1noc(CNC)n1	70648436	XWAQCKUMXUNYHW-ZCFIWIBFSA-N	185.227	0.887	0	40	ACAB	in-vitro
O=C1C[C@@H](CC(F)(F)F)N1	71373336	UOLROHFRRRKKNV-VKHMYHEASA-N	153.103	0.827	0	40	ACAB	
C[C@H]1CC(CO)C[C@@H](C)N1	72206923	DEAMSLZUEGXIFC-DHBOJHSNSA-N	143.230	0.755	0	40	ACAB	
O=C(O)Cn1sc(Cl)cc1=O	72226719	YPZFBKRIELTCMP-UHFFFAOYSA-N	193.611	0.648	0	40	ACAB	
CC(=O)[C@H]1NCCC[C@@H]1C	72233185	QVRPZVLGVSNFDF-XPUUQOCRSA-N	141.214	0.964	0	40	ACAB	
C[C@@H]1CN[C@@H](C(F)(F)F)CO1	72295217	FOMQMFRRIIWKGI-RFZPGFLSSA-N	169.146	0.926	0	40	ACAB	in-vitro
NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1	78009893	LGNJUPFFTXYXON-RNJXMRFFSA-N	168.240	0.392	0	40	ACAB	in-vitro
CC[C@H](C)S(C)(=O)=O	78961913	QTKFGJSWCIAGNC-YFKPBYRVSA-N	136.216	0.830	0	40	ACAB	
Cc1ncc2[nH]nc(C(=O)O)c2n1	82320476	RGSDAWXGQMOPFG-UHFFFAOYSA-N	178.151	0.360	0	40	ACAB	
O=Cc1ccc2[nH]ncc2n1	82408901	OMARGRRTTBTNKF-UHFFFAOYSA-N	147.137	0.770	0	40	ACAB	
COC(=O)[C@@H]1NC[C@@H]2[C@H]1C2(C)C	95079897	KCIDWDVSBWPHLH-FSDSQADBSA-N	169.224	0.403	0	40	ACAB	
Cn1ncc(C(=O)O)c1OCC1CC1	95096611	WCFXCYARTGXQAI-UHFFFAOYSA-N	196.206	0.907	0	40	ACAB	
O=c1[nH]nc2cc(Cl)ccn12	95616398	RJGCGYRBLODQEG-UHFFFAOYSA-N	169.571	0.676	0	40	ACAB	in-vitro
COCCN1CC[C@H]2CNCC[C@@H]21	96249192	OFMIQJWHDFONQZ-UWVGGRQHSA-N	184.283	0.317	0	40	ACAB	
CCOC(=O)C1=C(N)C(C)(C)OC1=O	103595222	CFMOKKWBHJMLGR-UHFFFAOYSA-N	199.206	0.098	0	40	ACAB	in-vitro
NC(=O)CN1CCC(F)(F)CC1	115014546	CYXGNIGKJPLJJD-UHFFFAOYSA-N	178.182	0.203	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H]1CNC	147157987	NGGMVIPSSCOBOS-BQBZGAKWSA-N	157.213	0.405	0	40	ACAB	
COCCCc1cc(O)nc(CO)n1	217786260	JSNUYUMNONSBEA-UHFFFAOYSA-N	198.222	0.254	0	40	ACAB	
N[C@H]1COC[C@@H]1Oc1ccccc1	218679131	ZZOFILMOPYGNSQ-UWVGGRQHSA-N	179.219	0.792	0	40	ACAB	
COC(=O)[C@H]1Cc2cnoc2C1	225795911	NHLMSJDIFWFKAU-YFKPBYRVSA-N	167.164	0.562	0	40	ACAB	
O=C1CCSC2=NCCN12	1665624	ZNPZGXJLLLOAAF-UHFFFAOYSA-N	156.210	0.322	0	40	ACAB	
NC(=O)[C@H](O)C1CCCCC1	1671210	MWYCEGYVPYAVBR-SSDOTTSWSA-N	157.213	0.413	0	40	ACAB	
CCCNCCC(C)=O	1675674	VLSKWEYVWZABCH-UHFFFAOYSA-N	129.203	0.965	0	40	ACAB	
CC(=O)c1c(O)cc(C)n(C)c1=O	3958402	QUYIISZLCVRHGN-UHFFFAOYSA-N	181.191	0.602	0	40	ACAB	
CNC(=S)SCCC(=O)O	5566434	XROANLWPDIMADQ-UHFFFAOYSA-N	179.266	0.699	0	40	ACAB	
OC[C@@H]1CCCCC12OCCO2	6021913	PEAQWZZFHDUADY-QMMMGPOBSA-N	172.224	0.912	0	40	ACAB	
OCCc1cc(O)cc(O)c1	13340512	PEYBRQZZBUIAKX-UHFFFAOYSA-N	154.165	0.633	0	40	ACAB	
C=C/C=C\C(=O)O	13543687	SDVVLIIVFBKBMG-ARJAWSKDSA-N	98.101	0.813	0	40	ACAB	
COC(=O)c1cn2ncnc2nc1C	14165283	UGTPHRVLXFXBLE-UHFFFAOYSA-N	192.178	0.219	0	40	ACAB	
CC(C)S(=O)(=O)[C@@H](C)C(=O)O	19431242	GMNRCTYVFSEYMB-YFKPBYRVSA-N	180.225	0.283	0	40	ACAB	in-vitro
CC(C)C[C@@H](N)C(=O)N(C)C	19472652	VINQQWZFGIKZAZ-SSDOTTSWSA-N	158.245	0.448	0	40	ACAB	in-vitro
CCCS(=O)(=O)[C@H](C)C(=O)O	19483349	MRNYYZAKYTZNIZ-RXMQYKEDSA-N	180.225	0.284	0	40	ACAB	in-vitro
O=C(Nc1ccccn1)[C@@H]1CCNC1	19686052	KBJJVRMURRQKIW-MRVPVSSYSA-N	191.234	0.630	0	40	ACAB	
COC(=O)COC(C)(C)C	20506584	HEWVGINPCZDHJF-UHFFFAOYSA-N	146.186	0.975	0	40	ACAB	in-vitro
CC(C)(C)OC[C@H](O)CN	20513483	ZKHHFKLWZNETDR-ZCFIWIBFSA-N	147.218	0.121	0	40	ACAB	
NC[C@@H](N)c1ccccc1	22113526	CRVBQABBEKLFIN-MRVPVSSYSA-N	136.198	0.645	0	40	ACAB	in-vitro
CNCCn1cccn1	26547380	CUZNBROTVLFZKQ-UHFFFAOYSA-N	125.175	0.103	0	40	ACAB	
Cc1cc(C(N)=O)on1	34089283	MMHCFPWSEIVWCD-UHFFFAOYSA-N	126.115	0.082	0	40	ACAB	
CSCCCN1CCNCC1	38086768	LPILYNFKZHWSSG-UHFFFAOYSA-N	174.313	0.645	0	40	ACAB	
Nc1nc2c(O)cccc2[nH]c1=O	40448356	XAHSYCVRKXYTQU-UHFFFAOYSA-N	177.163	0.211	0	40	ACAB	
CCC(CC)(CN)CO	50273184	BYUSRVMQEUNYIA-UHFFFAOYSA-N	131.219	0.744	0	40	ACAB	in-vitro
Nc1ccc(CN2CCOCC2)cn1	50792192	XQPFECSWBBZEOO-UHFFFAOYSA-N	193.250	0.496	0	40	ACAB	in-vitro
CCN[C@H](C)CS(C)(=O)=O	52789036	QHBFJJFWKWVELK-ZCFIWIBFSA-N	165.258	0.029	0	40	ACAB	in-vitro
C[C@]12CCCN1CCNC2	60091240	IPGPAUBAGCJNHI-MRVPVSSYSA-N	140.230	0.444	0	40	ACAB	
COCCn1ccc(CO)n1	72219974	GDHBHLBAUAJULF-UHFFFAOYSA-N	156.185	0.022	0	40	ACAB	
CSC(=S)N1CCN(C)CC1	72319823	IMVFRUURAMHQKJ-UHFFFAOYSA-N	190.337	0.882	0	40	ACAB	
CN[C@@H]1CCCC[C@@H]1NC(C)=O	79437329	CPTZEKGTLSQJKN-BDAKNGLRSA-N	170.256	0.653	0	40	ACAB	
NC1CN(c2nc3ccccc3[nH]2)C1	83636554	XTEYOIRWTNWSNF-UHFFFAOYSA-N	188.234	0.710	0	40	ACAB	
Cc1nc([C@H](N)C(C)C)nn1C	95534816	PSUGFCJHPYWKGC-SSDOTTSWSA-N	168.244	0.779	0	40	ACAB	
c1cc([C@H]2CNCCN2)ccn1	95691673	QXMBJNMNHCGVDT-SECBINFHSA-N	163.224	0.316	0	40	ACAB	in-vitro
CC(C)c1ccnc(N)c1C(N)=O	96517496	ZHNVYLLZLKTIPA-UHFFFAOYSA-N	179.223	0.886	0	40	ACAB	
CCOC(=O)[C@@H]1C(=O)NCC[C@H]1C	96517518	QKYJAPRPTBRPTA-RQJHMYQMSA-N	185.223	0.322	0	40	ACAB	
CN(C)CCNCc1ccn(C)n1	96524388	DKUXXWLYRLCTAO-UHFFFAOYSA-N	182.271	0.071	0	40	ACAB	
O=Cc1cc(=O)c(O)co1	107115520	GACXAVWWICJNNW-UHFFFAOYSA-N	140.094	0.158	0	40	ACAB	
C[C@@H](O)[C@@H]1[C@@H](C)N[C@@H](C(=O)O)[C@@H]1C	225467628	OUGUROIBXKNTGI-UIAUGNHASA-N	187.239	0.064	0	40	ACAB	
NCC1(F)CCC2(CC1)OCCO2	238613630	UNDZKZXRLMRDCG-UHFFFAOYSA-N	189.230	0.971	0	40	ACAB	
Cc1cc([C@@H](O)CCO)n(C)n1	242463379	CZMIMEVUQWDNAH-QMMMGPOBSA-N	170.212	0.144	0	40	ACAB	
CN1CC[C@H]2C[C@@]2(N)C1	250594947	IKXGPPHDHKWSSZ-NKWVEPMBSA-N	126.203	0.039	0	40	ACAB	
C[C@@H]1CCC[C@@]2(C1)[C@H](N)C(=O)N2C	256051965	LHHOAJZZKBRLMR-NQMVMOMDSA-N	182.267	0.735	0	40	ACAB	
C[C@@H]1CN([C@@H]2CC[C@H]2O)C[C@@H](C)O1	307623660	QTLMMBKPFMRYCL-ZYUZMQFOSA-N	185.267	0.619	0	40	ACAB	
Cc1ccc(F)cc1NC(=O)C(N)=O	334515756	CECGHEHZBDMDMN-UHFFFAOYSA-N	196.181	0.558	0	40	ACAB	
Cn1cncc1C(=O)N1CC=CCC1	685462511	YIPOJPDVCHHIEH-UHFFFAOYSA-N	191.234	0.822	0	40	ACAB	
CCN(C)C(=O)[C@@]1(C)CCNC(=O)C1	892397763	SDAJFYZCCYUROW-JTQLQIEISA-N	198.266	0.381	0	40	ACAB	
N[C@@H](C(=O)O)[C@H]1C=CCC1	1582334	KFVUAKHYONEENV-NTSWFWBYSA-N	141.170	0.365	0	40	ACAB	
CC1=CC(C)=NS(=O)(=O)N1	1604586	GPTGKRKEDDOMNG-UHFFFAOYSA-N	160.198	0.199	0	40	ACAB	in-vitro
CCc1c(O)nn2cnnc2c1C	4102570	RCHYKGVWNCSGEM-UHFFFAOYSA-N	178.195	0.701	0	40	ACAB	
CC(C)CNC(=S)N(C)N	4218368	XQNNBWZUXXCKAA-UHFFFAOYSA-N	161.274	0.322	0	40	ACAB	
NCCc1nc(-c2ccco2)no1	8729358	WSIULEPBIKVKPX-UHFFFAOYSA-N	179.179	0.831	0	40	ACAB	
CC(C)C(=O)N1CCC[C@H](CN)C1	19089503	ZKCIECGBLAHYON-SECBINFHSA-N	184.283	0.840	0	40	ACAB	in-vitro
Cc1ncsc1CNN	19413306	BSOQMKRVSSSYIS-UHFFFAOYSA-N	143.215	0.415	0	40	ACAB	
COCCOc1ccccc1C(=N)N	19479929	MBLIQHCRKRGIID-UHFFFAOYSA-N	194.234	0.996	0	40	ACAB	in-vitro
c1cc([C@H]2CNCCO2)n[nH]1	19686683	HHIUHYLOJFTTJK-SSDOTTSWSA-N	153.185	0.071	0	40	ACAB	
CN1CSC(=O)N(C)C1	20123702	PQFMVVPIDTYSDY-UHFFFAOYSA-N	146.215	0.632	0	40	ACAB	
C1C[C@H](C2CC2)N1	20443070	GILJSMPCYLZEMT-ZCFIWIBFSA-N	97.161	0.758	0	40	ACAB	
COC(=O)c1ccc(C)c(=O)[nH]1	21987814	JZIVOGKAXQEQJQ-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
C[C@@]12C(=O)NC(=O)[C@@H]1[C@@H]1CC[C@H]2C1	34060865	YMIOJLOCXYONKE-NUMRIWBASA-N	179.219	0.695	0	40	ACAB	
O[C@H]1COC[C@H]1Nc1cccc(F)c1	37878746	IHVBLEKVRFRKKG-ZJUUUORDSA-N	197.209	0.997	0	40	ACAB	
Cc1cncnc1CN	39052885	PAVXCLUNTMWIJV-UHFFFAOYSA-N	123.159	0.244	0	40	ACAB	in-vitro
NNc1cccc(C(N)=O)c1	39064689	VFIRVGATLQLDMV-UHFFFAOYSA-N	151.169	0.071	0	40	ACAB	
Cc1nnc2n1NC(=O)CCS2	45920975	XEQUXEWHUMZDRW-UHFFFAOYSA-N	184.224	0.152	0	40	ACAB	
Cc1ccncc1C(=N)N	47478146	GTVANEVOPLXLQE-UHFFFAOYSA-N	135.170	0.674	0	40	ACAB	
CN1CCc2cc([C@H](O)CN)ccc21	50285920	SMKJAXTUURKFPM-LLVKDONJSA-N	192.262	0.671	0	40	ACAB	
COc1ccc2/c(=N/N)cc[nH]c2c1	54008378	LLXYJDBRHQVLTC-UHFFFAOYSA-N	189.218	0.951	0	40	ACAB	
CCn1cnnc1[C@H]1C[C@H]1C(=O)O	54497844	ZQGJPMSHRGFQNO-NTSWFWBYSA-N	181.195	0.486	0	40	ACAB	
NCC1(CN2CCOCC2)CCC1	58082574	ANHLZZWEULAZGD-UHFFFAOYSA-N	184.283	0.448	0	40	ACAB	
Cc1ccnc(NC2CCNCC2)n1	61859597	APMFUNDOJYAGAX-UHFFFAOYSA-N	192.266	0.949	0	40	ACAB	
FC(F)COC1CNC1	62809734	RWGJIIAIZBYDAN-UHFFFAOYSA-N	137.129	0.240	0	40	ACAB	in-vitro
O=C1C[C@@H]2NC(=O)[C@H]1C=C[C@@H]1C[C@@H]12	71785476	IKDZJTGKNAVWBA-KVPKETBZSA-N	177.203	0.266	0	40	ACAB	
CCC[C@@H](CN)CCO	71790749	XIVNJRJCLPXNQF-SSDOTTSWSA-N	131.219	0.744	0	40	ACAB	in-vitro
COc1nc(C)ncc1C(=O)O	75555684	BZKLIDDLMRGFMZ-UHFFFAOYSA-N	168.152	0.492	0	40	ACAB	
CN(C)c1ccccc1C(N)=O	75847338	KTAOWCOLDQWGHV-UHFFFAOYSA-N	164.208	0.852	0	40	ACAB	
C[C@H]1CNC[C@]2(CCCOC2)O1	83471624	WECVITHMQNGXJT-IUCAKERBSA-N	171.240	0.544	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1C[C@H]1c1nnco1	95532250	QYIUSSDHLYJAKB-RITPCOANSA-N	182.179	0.736	0	40	ACAB	
CCO[C@H]1C[C@](O)(CN)C1(C)C	96300641	PMWXOLMMZHLFDC-CBAPKCEASA-N	173.256	0.511	0	40	ACAB	in-vitro
O=C1C[C@@H]2[C@H]3[C@@H]4CC(=O)[C@@H]5[C@@H]3[C@@H]2[C@@H]5[C@H]14	104291628	KGTLLEUBIFHESR-LXNDGZODSA-N	188.226	0.902	0	40	ACAB	
CO[C@@H]1CCNC[C@@H]1F	107272506	NKLOYRQCMQNZOI-NTSWFWBYSA-N	133.166	0.333	0	40	ACAB	
O[C@H]1CC[C@@H]2CNCC[C@@H]2C1	165043707	OIDWQGDFFZCQRK-HLTSFMKQSA-N	155.241	0.757	0	40	ACAB	
CC1(C)CCO[C@H]1[C@H](O)CN	256054475	WLHVIQBLMADJPV-RQJHMYQMSA-N	159.229	0.121	0	40	ACAB	
CC(C)c1nccc(N2CC(O)C2)n1	732031610	BJKSFVWLTBFCSG-UHFFFAOYSA-N	193.250	0.781	0	40	ACAB	
Nc1ccc(S)cn1	1296740	GGEMAVZZEFLRIU-UHFFFAOYSA-N	126.184	0.953	0	40	ACAB	
OCCNCCc1ccccc1	1733418	WPOHVHKEDGUEPZ-UHFFFAOYSA-N	165.236	0.811	0	40	ACAB	in-vitro
Cc1cc(C)c(N)nn1	3631901	XYAZKWZBYYIWQY-UHFFFAOYSA-N	123.159	0.676	0	40	ACAB	
COC(=O)c1cc(N)cc(C(=O)O)c1	14985001	QGGKQIDRZUUHAR-UHFFFAOYSA-N	195.174	0.754	0	40	ACAB	in-vitro
COC(=O)[C@H]1CC[C@H](O)C1	17302424	ASZRODBLMORHAR-WDSKDSINSA-N	144.170	0.320	0	40	ACAB	
C[C@@H](CN)C(=O)OC(C)(C)C	19738629	ZCDAFFAFDGDAGL-LURJTMIESA-N	159.229	0.923	0	40	ACAB	in-vitro
NC[C@H](O)c1cncs1	39134490	XEHFHMZPLZJUQB-BYPYZUCNSA-N	144.199	0.135	0	40	ACAB	
Cn1cc(Cl)nc(N)c1=O	39384810	IHQBWCUUPJGLDM-UHFFFAOYSA-N	159.576	0.016	0	40	ACAB	
C[C@@H]1CN(C)C[C@@H](C)O1	41363264	APOJIILNJVLCQE-RNFRBKRXSA-N	129.203	0.725	0	40	ACAB	in-vitro
CC(C)[C@](C)(N)CC(=O)O	44139066	OBZOEKDZIOOVJT-SSDOTTSWSA-N	145.202	0.835	0	40	ACAB	
CS[C@@H](Cn1cccn1)C(=O)O	45928954	MLPWSVKBQAJPGB-LURJTMIESA-N	186.236	0.699	0	40	ACAB	
CCC[C@]1(C)NCCNC1=O	45951747	CAKPCPMHYREPAY-QMMMGPOBSA-N	156.229	0.265	0	40	ACAB	in-vitro
NC1=NS(=O)(=O)Cc2ccccc21	47843807	GIKQLEFWTSOVGZ-UHFFFAOYSA-N	196.231	0.235	0	40	ACAB	
COC(=O)[C@@H](C)NCC(F)F	49358968	UQXPNOHXGYWNOO-SCSAIBSYSA-N	167.155	0.403	0	40	ACAB	
Nc1ncc(CO)cc1Cl	57218526	GWHHLIXHBJDKJJ-UHFFFAOYSA-N	158.588	0.810	0	40	ACAB	in-vitro
CC(C)C[C@H](O)[C@H](C)N	57935236	AJGWEVDJSFFEDY-BQBZGAKWSA-N	131.219	0.741	0	40	ACAB	
C[C@H](CO)N[C@H]1CCCSC1	61573013	NEOUJPUMKRAYHS-SFYZADRCSA-N	175.297	0.852	0	40	ACAB	
COC(=O)[C@H](N)CCOC(C)C	62544427	WGUUMOLIOYHOJK-SSDOTTSWSA-N	175.228	0.302	0	40	ACAB	
CCCNC(=O)Cn1ccccc1=O	65541325	BJKPHFJURKOFKA-UHFFFAOYSA-N	194.234	0.375	0	40	ACAB	
Cc1cnccc1S(N)(=O)=O	70047803	AEYXCGNRDRKEPQ-UHFFFAOYSA-N	172.209	0.037	0	40	ACAB	
C1COC[C@@H](C2CC2)N1	71495206	KLFPQNHKRHERBF-ZETCQYMHSA-N	127.187	0.385	0	40	ACAB	
COC(=O)[C@H](O)c1c(C)nn(C)c1C	72233295	WUAFDEPCLVBVNE-MRVPVSSYSA-N	198.222	0.243	0	40	ACAB	
CS(=O)(=O)[C@H]1CCC[C@@H](O)C1	82163163	QXLWUYPXQYJLNB-RQJHMYQMSA-N	178.253	0.335	0	40	ACAB	in-vitro
Cc1nc(C2CCNCC2)nn1C	82396321	SQVBFRUEOBQTRS-UHFFFAOYSA-N	180.255	0.591	0	40	ACAB	
O=C(O)[C@H]1COCCN1CC(F)F	83877263	DBJPPDZFOTXGSE-RXMQYKEDSA-N	195.165	0.037	0	40	ACAB	in-vitro
CCOC(=O)C1(C)CC(O)C1	95742836	QBOGWOWEVMVLTQ-UHFFFAOYSA-N	158.197	0.711	0	40	ACAB	
O=C(O)c1ccc(-n2ccnc2)cn1	98180481	XBYIGWROPNLDQM-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
O=C1C[C@H]2[C@@H]3[C@@H]4CC(=O)[C@@H]5[C@@H]3[C@@H]2[C@@H]5[C@H]14	104291624	KGTLLEUBIFHESR-QZLXQEQESA-N	188.226	0.902	0	40	ACAB	
F[C@H]1CNCC12CC2	107260792	XEIDPQMPQCWEAG-YFKPBYRVSA-N	115.151	0.708	0	40	ACAB	
OCCn1cc2c(n1)C[C@H]1CC[C@H]2N1	110751121	HXZZASSBILMVQW-VXNVDRBHSA-N	193.250	0.225	0	40	ACAB	
CNC(=O)[C@H](C)[C@@H]1CCCCN1	217523092	SHJGXZUOGADFJM-SFYZADRCSA-N	170.256	0.511	0	40	ACAB	
C[C@]12CC[C@H](N)[C@@H](C1)C(=O)N2	225796713	BXTJIJXBUCTPAU-CHKWXVPMSA-N	154.213	0.002	0	40	ACAB	
OC1(Cn2cccn2)CCOCC1	306153639	AUORKDIAXPCXPF-UHFFFAOYSA-N	182.223	0.425	0	40	ACAB	
C[C@@]1(O)CC[C@H]1NC(=O)C1CCC1	1776009156	JDPQSWKDGNZWHE-PSASIEDQSA-N	183.251	0.816	0	40	ACAB	
OCC1(Cn2ccnc2)CC1	1908512008	GZIWGXPKIBXZDV-UHFFFAOYSA-N	152.197	0.656	0	40	ACAB	
O=C1N[C@@H](O)c2cc(O)ccc2O1	1574702	IVCULHCNRCZORR-ZETCQYMHSA-N	181.147	0.485	0	40	ACAB	
COc1cc(CC(OC)OC)no1	1608230	UWQNOWBQCFTYFU-UHFFFAOYSA-N	187.195	0.845	0	40	ACAB	
CCN(CC)C1=NCCN1	1665440	YHLKMYMGYHMRCW-UHFFFAOYSA-N	141.218	0.287	0	40	ACAB	
c1ccc(OCCN2CC2)nc1	1701197	LNOBYFOJZKTLMF-UHFFFAOYSA-N	164.208	0.776	0	40	ACAB	
CC[C@]1(C)N[C@@H](C(=O)O)CS1	5180970	HKDAFCRJEPXVCP-IYSWYEEDSA-N	175.253	0.902	0	40	ACAB	
NCc1cc2ccccc2[nH]c1=O	11980025	MLESURIUDBBHSZ-UHFFFAOYSA-N	174.203	0.987	0	40	ACAB	in-vitro
O=C(O)CCNC(=O)c1ccsc1	12504848	JVQPEIWAULPLAF-UHFFFAOYSA-N	199.231	0.953	0	40	ACAB	in-vitro
C[C@@H]1CC(O)C[C@@H](C)N1	14982729	IEMVEYRBXJCBBQ-PHDIDXHHSA-N	129.203	0.508	0	40	ACAB	
COC(=O)[C@](C)(N)C(F)(F)F	15442286	RLPDNZHFLNFZOX-BYPYZUCNSA-N	171.118	0.439	0	40	ACAB	in-vitro
CNNCCCCC(=O)NC(C)C	19167020	RBTYDPZAECELDZ-UHFFFAOYSA-N	187.287	0.405	0	40	ACAB	
NCc1noc(-c2ccccn2)n1	19682191	AKZVPWSWCHSOIH-UHFFFAOYSA-N	176.179	0.590	0	40	ACAB	
CN(C)CCO[C@H]1CCCNC1	19965411	NGUBMOCEKSVMNB-VIFPVBQESA-N	172.272	0.317	0	40	ACAB	in-vitro
C[C@@H](N)[C@@H](O)c1ccccn1	20216726	AFLMCYTVJYGOEG-HTRCEHHLSA-N	152.197	0.462	0	40	ACAB	
OC[C@H]1O[C@H](c2ccccc2)C[C@@H]1O	31872154	LVPXMPVIIAGLBC-GARJFASQSA-N	194.230	0.870	0	40	ACAB	
C#CC(C)(O)C#C	36466036	WWFDNPCGGZFLER-UHFFFAOYSA-N	94.113	0.004	0	40	ACAB	
CN[C@@H]1CCN(C2CCN(C)CC2)C1	37267476	YQIZJCYKHRHHDQ-SNVBAGLBSA-N	197.326	0.374	0	40	ACAB	in-vitro
Cc1ccc(O)c(S(N)(=O)=O)c1	39054042	NKJWGBDYMKUCMF-UHFFFAOYSA-N	187.220	0.348	0	40	ACAB	
C/C=C/[C@@H](C)N	39408445	RJGNESAPBYJKKF-QLSVQJPWSA-N	85.150	0.910	0	40	ACAB	
OC[C@H]1CNC[C@@H]1c1ccccc1	39597569	MMDOXIYRYUVGPQ-GHMZBOCLSA-N	177.247	0.982	0	40	ACAB	
CC[C@H](C)[C@H](NC)C(N)=O	41042058	CAAAQGIZHMERNZ-WDSKDSINSA-N	144.218	0.106	0	40	ACAB	
C[C@@H](N)c1ccc(-c2nnn[nH]2)cc1	42191859	QQXOVWASMFSHBM-ZCFIWIBFSA-N	189.222	0.886	0	40	ACAB	in-vitro
NC1=CC=C[C@@H]2NN=N[C@H]12	44154582	FGKFYLPCAZICSN-NTSWFWBYSA-N	136.158	0.106	0	40	ACAB	
Cc1ccc([C@@H]2C[C@@]2(N)C(=O)O)o1	62713311	SNGCERIPRMFZBM-RCOVLWMOSA-N	181.191	0.857	0	40	ACAB	
CCOc1nn(CC)cc1N	72339728	JTKWRXVNTQNPOL-UHFFFAOYSA-N	155.201	0.884	0	40	ACAB	
C[C@@H](O)CO[C@H]1CCOC1	74923655	YXQHTMHKFJDEHB-RQJHMYQMSA-N	146.186	0.173	0	40	ACAB	in-vitro
COc1nccnc1CNC1CC1	79438462	LHMWJYUCMQHQJR-UHFFFAOYSA-N	179.223	0.737	0	40	ACAB	
O=C(NCc1ccco1)[C@H]1CCOC1	82304852	FQEMWOYVLCBUCK-QMMMGPOBSA-N	195.218	0.932	0	40	ACAB	
NCC(=O)c1cccc2c1OCCO2	82388436	QEYMEVVHCQDXTC-UHFFFAOYSA-N	193.202	0.599	0	40	ACAB	in-vitro
CC[C@H](C)NC(=O)c1cnn(C)c1N	82699176	RSJVKKSQWSRJMS-LURJTMIESA-N	196.254	0.531	0	40	ACAB	
O=C(O)Cc1cccc2nonc12	82870096	GVJLWYDEHFIXBK-UHFFFAOYSA-N	178.147	0.850	0	40	ACAB	
O=C(O)[C@H]1CCOCC1(F)F	84239521	GPLIATFXEYJWET-SCSAIBSYSA-N	166.123	0.743	0	40	ACAB	
CC(C)O[C@H]1C[C@H]2CNCCN2C1	96511343	CWXZFBZXCHKUJR-UWVGGRQHSA-N	184.283	0.458	0	40	ACAB	
C[C@H](O)[C@](C)(Cl)S(C)(=O)=O	96520337	PFQPBVYKFTWDHX-CRCLSJGQSA-N	186.660	0.367	0	40	ACAB	
C[C@]12CC[C@@H](O1)[C@H]1CNC[C@@H]12	101019025	FYLPMLURDDXKQU-RBXMUDONSA-N	153.225	0.773	0	40	ACAB	
CSc1[nH]n(C)c2ncnc(=O)c1-2	101147371	AVUXRYHPVAAXPD-UHFFFAOYSA-N	196.235	0.330	0	40	ACAB	in-vitro
OCC[C@@H]1CCO1	102166922	FYWXEPBGKJLBFK-RXMQYKEDSA-N	102.133	0.158	0	40	ACAB	
CCOC(=O)C(=O)CC(=O)C1CCC1	203986501	QHIAUQJBVQTXSM-UHFFFAOYSA-N	198.218	0.878	0	40	ACAB	
N[C@@H]1C=CN=N1	204349492	BSGCDHLDKDFDHB-VKHMYHEASA-N	83.094	0.251	0	40	ACAB	
Nc1c(C=O)cnn1CC(F)(F)F	242548885	LYUVTPUZPQORIC-UHFFFAOYSA-N	193.128	0.840	0	40	ACAB	
CCCn1cc(CNCCO)c(C)n1	256054339	VYAHEYAJCVWECQ-UHFFFAOYSA-N	197.282	0.683	0	40	ACAB	
CCOC(=O)c1cn(C)nc1CO	408716477	NNHXGAYNYDCFAL-UHFFFAOYSA-N	184.195	0.089	0	40	ACAB	
OCC1(F)CC2(C1)OCCO2	953118783	JNMARHQPXHOGLI-UHFFFAOYSA-N	162.160	0.224	0	40	ACAB	
CCOC1=C(C)C(=O)NC1	157675	ONDAGAZXNLJVKX-UHFFFAOYSA-N	141.170	0.427	0	40	ACAB	
O=C1CNC(=O)N1Nc1ccccc1	1593793	SVVSNFUAOGDDMG-UHFFFAOYSA-N	191.190	0.565	0	40	ACAB	
O=S1(=O)C[C@@H]2C=C[C@H]2C1	5157138	AOTYWRMIFZIYNX-WDSKDSINSA-N	144.195	0.217	0	40	ACAB	
CC(C)(C)C(=O)N1CCC(N)CC1	20267656	LGPNCEHZFHZVGO-UHFFFAOYSA-N	184.283	0.982	0	40	ACAB	in-vitro
CC[C@@H](OC)C(=O)OC	22123269	UJBNVYLBVGMXPI-RXMQYKEDSA-N	132.159	0.584	0	40	ACAB	
CCc1nn(C)cc1CN	26545424	OMBFBHQSTJWJJK-UHFFFAOYSA-N	139.202	0.441	0	40	ACAB	in-vitro
OCc1cc(Cl)[nH]n1	26898271	JGRALTSGNVBWLM-UHFFFAOYSA-N	132.550	0.555	0	40	ACAB	
CNC[C@@H](O)c1ccncc1	32005703	HIJIFZKLOPYMOB-MRVPVSSYSA-N	152.197	0.334	0	40	ACAB	in-vitro
CNC[C@@H]1CC(C)=NO1	35655720	AVJFZKUQSAFBHU-LURJTMIESA-N	128.175	0.371	0	40	ACAB	
CC(=N)N(C)C#N	35962149	HPJZKYHLFXCFNU-UHFFFAOYSA-N	97.121	0.396	0	40	ACAB	
Cc1ccoc1C(N)=O	37389762	RDQSAEZUEUFCFX-UHFFFAOYSA-N	125.127	0.687	0	40	ACAB	in-vitro
OC1CCN([C@@H]2CCC[C@@H]2O)CC1	37489674	BBKNTCXCGBETJJ-ZJUUUORDSA-N	185.267	0.357	0	40	ACAB	
CC(C)C1OCC(C(=O)O)CO1	39104778	LAMFNZWIXHJCMW-UHFFFAOYSA-N	174.196	0.716	0	40	ACAB	in-vitro
CCCn1c(SC)n[nH]c1=O	40159191	FQEMBUODESGPFK-UHFFFAOYSA-N	173.241	0.703	0	40	ACAB	
CCCN1C(=O)C[C@H]1C(=O)O	42784311	ACZRXKUPZGCHOY-YFKPBYRVSA-N	157.169	0.082	0	40	ACAB	
Nc1cc([C@H]2CCNC2)ccn1	44121917	BCLKWQZOYBMSSK-QMMMGPOBSA-N	163.224	0.741	0	40	ACAB	
COC(=O)c1ccc(CCN)cn1	44372488	YDAHGVGPXRDRJU-UHFFFAOYSA-N	180.207	0.369	0	40	ACAB	
Cc1cc(N[C@@H]2CCNC2)ncn1	52093988	IDWJCGJOLMZMSS-MRVPVSSYSA-N	178.239	0.559	0	40	ACAB	
CC(C)n1c(S)nnc1CN	57218709	WZNOVCVYJCSQKE-UHFFFAOYSA-N	172.257	0.606	0	40	ACAB	in-vitro
NCc1cnnn1Cc1ccccc1	62283476	BZDBKYYOSWIVFS-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
C[C@@H](N)[C@H](C)CC(=O)O	72208145	CGHPFTQVVBLEBK-RFZPGFLSSA-N	131.175	0.444	0	40	ACAB	
CCC[C@H](N)C1(O)CCN(C)CC1	74279861	VYOCLOGOTOCZGR-VIFPVBQESA-N	186.299	0.571	0	40	ACAB	
CC(C)(O)c1ncccn1	75845946	ZNZRVANGLTZTCR-UHFFFAOYSA-N	138.170	0.704	0	40	ACAB	in-vitro
C[C@H]1[C@@H](C(=O)O)CCN1C	78749509	FBSOOQHWDCAIRW-WDSKDSINSA-N	143.186	0.411	0	40	ACAB	in-vitro
N[C@@H](CO)c1nccs1	82839714	PQHIWASNKXZJSS-BYPYZUCNSA-N	144.199	0.135	0	40	ACAB	
NNC1CN(Cc2ccccc2)C1	85343213	JZHLNSMKZZYNDM-UHFFFAOYSA-N	177.251	0.334	0	40	ACAB	
C[C@@]1(CCCO)CCCN1	88613712	URVMAVWYKUWGMW-QMMMGPOBSA-N	143.230	0.901	0	40	ACAB	in-vitro
NCc1cc(OC2CCC2)ncn1	98214029	DBKAAZQIZQKWRQ-UHFFFAOYSA-N	179.223	0.867	0	40	ACAB	
CC(C)c1cc(=O)n2ncnc2[nH]1	101298733	MBWWAHKWYZNEKK-UHFFFAOYSA-N	178.195	0.541	0	40	ACAB	
Nc1c(F)ccnc1F	148049233	IHLVIYMPPQXOBK-UHFFFAOYSA-N	130.097	0.942	0	40	ACAB	in-vitro
NC(=O)[C@@H]1Cc2ccccc2NC1=O	218700801	IFLILSGKLSCQPP-ZETCQYMHSA-N	190.202	0.283	0	40	ACAB	
Cc1c(C(=O)O)sc2ncnn12	224972174	CKGKGMUHGWIJRN-UHFFFAOYSA-N	183.192	0.797	0	40	ACAB	
N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O	257200385	ADAOYCWHNKQGMS-GMTAPVOTSA-N	198.310	0.713	0	40	ACAB	
COc1cc(C)nc(NN)n1	436651	PCHXNQBTDCVAIT-UHFFFAOYSA-N	154.173	0.079	0	40	ACAB	in-vitro
COCN1C(=O)C(=O)c2ccccc21	2070955	NZDPZDNMNCFBPB-UHFFFAOYSA-N	191.186	0.820	0	40	ACAB	
Cc1nn(CO)c2c1C(=O)CCC2	3172012	MALUUDVNPCCLHX-UHFFFAOYSA-N	180.207	0.660	0	40	ACAB	
C[C@@H]1CCCC[C@@H]1NC(=S)NN	3259274	FOHGZWSUKUQQKG-RQJHMYQMSA-N	187.312	0.903	0	40	ACAB	in-vitro
CO[C@H]1CCC[C@@H](N)C1	4536502	JQGZGROVQGEGIO-RQJHMYQMSA-N	129.203	0.903	0	40	ACAB	in-vitro
Cc1cccc(C[C@H](N)C(=O)O)n1	6256780	QNUVTERAUDHHKC-QMMMGPOBSA-N	180.207	0.344	0	40	ACAB	
O=C(O)/C=C\C(=O)Nc1ccccn1	13099276	GQYYIMWMAHTMMR-PLNGDYQASA-N	192.174	0.661	0	40	ACAB	in-vitro
C1CNC[C@@H](OC[C@@H]2CCCO2)C1	14631608	JUEVOHUEVOKSRJ-UWVGGRQHSA-N	185.267	0.934	0	40	ACAB	in-vitro
O=C1NC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C12CC2	18044188	HJXSRFATLWUXRN-ULAWRXDQSA-N	189.214	0.471	0	40	ACAB	
CC(C)CNC(=O)[C@H]1CSCN1	19474419	IIGLJRVIJNZVSB-SSDOTTSWSA-N	188.296	0.421	0	40	ACAB	in-vitro
CC(C)c1nccn1CCN	20030572	IEOTWFHRFWAMJR-UHFFFAOYSA-N	153.229	0.965	0	40	ACAB	in-vitro
C[C@H](NCCN)c1ccco1	22032727	TWZNTMNSIZCMKH-ZETCQYMHSA-N	154.213	0.889	0	40	ACAB	
CC(=O)Sc1nnc(C)c(O)n1	27300438	KUQKXYGWBOOFHW-UHFFFAOYSA-N	185.208	0.524	0	40	ACAB	
C[C@H]1CC(=O)CC[C@@H]1O	34226665	BSSXPZSFKIABFR-FSPLSTOPSA-N	128.171	0.736	0	40	ACAB	
Cc1cc(C(=O)NC(C)C)n(C)n1	35956219	QQCDAMDAERICSZ-UHFFFAOYSA-N	181.239	0.867	0	40	ACAB	
Nc1cc(F)c(O)cc1C(=O)O	50035180	IKMAMBNXGFEOHS-UHFFFAOYSA-N	171.127	0.812	0	40	ACAB	in-vitro
Cc1cc(O[C@@H]2CCCNC2)ncn1	51873048	VARVLSCTUYVSMC-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
CC(C)(C)OC1CNC1	54931693	OFIHLJVSTBCYEM-UHFFFAOYSA-N	129.203	0.773	0	40	ACAB	in-vitro
C[C@H]1CC(N)(C(=O)O)C[C@@H](C)N1C	57354464	JCMXBRFASQJWQK-AVSFMBPQSA-N	186.255	0.271	0	40	ACAB	
CC[C@H](O)Cn1ncccc1=O	61403669	WVTIZHSMGNJLGB-ZETCQYMHSA-N	168.196	0.014	0	40	ACAB	
Cn1ccc(=O)c(C(=O)O)c1	70453995	NYPMLQVMDQQNIL-UHFFFAOYSA-N	153.137	0.084	0	40	ACAB	
O=Cc1cc(Br)[nH]n1	72190627	ZUICLPHALGEKIW-UHFFFAOYSA-N	174.985	0.985	0	40	ACAB	
NCc1nc(-c2ccccc2O)n[nH]1	72236504	KVNCLRMERUNIRZ-UHFFFAOYSA-N	190.206	0.636	0	40	ACAB	
CC(C)(C)c1n[nH]nc1CN	82632032	KOINQQCYEHJPEY-UHFFFAOYSA-N	154.217	0.561	0	40	ACAB	
C[C@@H]1C[C@]1(N)c1cnn(C)c1	86198826	JPVKPTLFDDQSIE-HTRCEHHLSA-N	151.213	0.614	0	40	ACAB	
O=C1C[C@@H](C2CCNCC2)CN1	95883446	PLHLWCBBZWSJDN-MRVPVSSYSA-N	168.240	0.122	0	40	ACAB	
CNCCN(C)Cc1cn(C)nc1C	96523948	PYALHFJJWKRGJD-UHFFFAOYSA-N	196.298	0.380	0	40	ACAB	
O=C1CC[C@H]2CO[C@H]1O2	102813911	WHIRALQRTSITMI-NJGYIYPDSA-N	128.127	0.091	0	40	ACAB	
O=C(O)C1(CF)COC1	107115184	WVQIOKGYJAEVMH-UHFFFAOYSA-N	134.106	0.057	0	40	ACAB	
CO[C@H]1CCOC2(CCNCC2)C1	169676366	DPZLCKLXOYKVPS-VIFPVBQESA-N	185.267	0.934	0	40	ACAB	
CC[C@H]1C[C@@H](O)CN1CCOC	217874579	OVNTVNYSCJHULR-DTWKUNHWSA-N	173.256	0.478	0	40	ACAB	
O=C1C[C@@H]2C(=O)C[C@@H]3C(=O)C[C@H]1C32	247787943	AIVBTFLUSREYRO-JTEMNFJHSA-N	178.187	0.370	0	40	ACAB	
CC[C@]1(C)C[C@]1(N)CO	256051067	HOJZQYPEWBACFT-RQJHMYQMSA-N	129.203	0.496	0	40	ACAB	
Cc1cncc(N(C)[C@@H]2CC[C@@H]2O)n1	585297796	KLRSLDBIEWOBAB-BDAKNGLRSA-N	193.250	0.745	0	40	ACAB	
O=C1OC[C@@H]([C@@H]2COC(=O)O2)O1	402876	ZWGIZHOZSXFSNW-IMJSIDKUSA-N	174.108	0.057	0	40	ACAB	
O=C(CO)Nc1ccccc1	1654136	PJFNNMFXEVADGK-UHFFFAOYSA-N	151.165	0.617	0	40	ACAB	in-vitro
Cc1cc(C)nc(N[C@@H](C)C(=O)O)n1	1907102	FNZKPOPRRBXSAY-ZETCQYMHSA-N	195.222	0.978	0	40	ACAB	
CC[C@@H]1NC(=O)NC(C)=C1C(=O)OC	4342610	AHRPACGURYDQKJ-LURJTMIESA-N	198.222	0.525	0	40	ACAB	
O=C1O[C@H]2C=C[C@@H](O)[C@@H]3CC=C[C@@H]1[C@@H]23	4831103	VTDYBGTVRNKWAL-MBXMOIHESA-N	192.214	0.651	0	40	ACAB	
C[C@H]1C[C@@H](O)[C@H](C)CN1	4843855	JDAPNCWTYAIVCT-DSYKOEDSSA-N	129.203	0.365	0	40	ACAB	
CCn1cnc2ncnc(N)c21	5140387	HCTWNRRHYBYREK-UHFFFAOYSA-N	163.184	0.428	0	40	ACAB	in-vitro
CCCCOC(=O)c1nc(N)n[nH]1	5596965	MJNHDRLUMGNWBJ-UHFFFAOYSA-N	184.199	0.344	0	40	ACAB	
COC(=O)[C@@H](O)c1ccco1	5700983	AOCNXXRNLGYQJO-LURJTMIESA-N	156.137	0.486	0	40	ACAB	
CCN1C(=O)[C@H](C)C(=O)N(C)C1=O	5759968	DISFYMMNPDIJLW-RXMQYKEDSA-N	184.195	0.063	0	40	ACAB	
CN(C)C1C[C@@H]2CC[C@H](C1)N2	14629094	AGVVQOUIPIRGNQ-JVHMLUBASA-N	154.257	0.831	0	40	ACAB	in-vitro
O[C@H]1CCc2[nH]ncc2C1	18560222	YVLDNKIONGZQBC-LURJTMIESA-N	138.170	0.259	0	40	ACAB	in-vitro
N[C@@H]1CCN2CCCC[C@H]2C1	34689345	QTYYLKWVPVUNET-BDAKNGLRSA-N	154.257	0.962	0	40	ACAB	in-vitro
Cc1cc2c(=O)[nH]c(N)nc2s1	36222689	JZPBGYVCJZLUQM-UHFFFAOYSA-N	181.220	0.875	0	40	ACAB	
N[C@H](CO)c1ccc(F)c(F)c1	36949543	ONJNHFPGJRBNQM-MRVPVSSYSA-N	173.162	0.957	0	40	ACAB	
CCC(=O)N(CC)[C@H]1CCCNC1	37653907	XKZYLZHLTSYACN-VIFPVBQESA-N	184.283	0.997	0	40	ACAB	
c1cncc(-n2ccnn2)c1	39051792	WIMCHGXHLGATQM-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	in-vitro
CN(C)C(=O)CCCCN	39079210	INWBPWZKQZOGNU-UHFFFAOYSA-N	144.218	0.204	0	40	ACAB	
Nc1ccn(C[C@@H]2CCOC2)n1	41045988	UNSDDPKYYYBZPH-ZETCQYMHSA-N	167.212	0.502	0	40	ACAB	in-vitro
CC(C)[C@@H](N)[C@H](N)C(F)(F)F	47845197	MLZFTSAIBWLDIQ-UHNVWZDZSA-N	170.178	0.859	0	40	ACAB	
NC(=O)C[C@H](N)C1CCCCC1	51689956	ZBHYMBGLJYOYSZ-QMMMGPOBSA-N	170.256	0.769	0	40	ACAB	in-vitro
NCC[C@H](CC(=O)O)C(F)(F)F	57219051	NBFMNAOCYLBNGU-SCSAIBSYSA-N	185.145	0.988	0	40	ACAB	in-vitro
CC[C@H](O[C@@H]1CCCNC1)C(N)=O	61677798	QYVSSNGUVWMBNT-SFYZADRCSA-N	186.255	0.019	0	40	ACAB	
C[C@H]1SCC[C@H]1N	72266669	IHJAUMYYRHUBBQ-RFZPGFLSSA-N	117.217	0.839	0	40	ACAB	
CN(C1CC1)[C@H]1CCCN(CCO)C1	79418909	BVRBGLIDWYVYKO-NSHDSACASA-N	198.310	0.537	0	40	ACAB	
Cc1nn(C)c(C)c1O[C@@H](C)C(=O)O	83892951	CGDVKGSCRLUIBS-ZETCQYMHSA-N	198.222	0.889	0	40	ACAB	
Nc1ccncc1N1CCOCC1	84445428	HWABPMNYOPPSHZ-UHFFFAOYSA-N	179.223	0.500	0	40	ACAB	in-vitro
O=C1CNCCN1c1cccs1	84447365	MLNHQZRIQWJUKZ-UHFFFAOYSA-N	182.248	0.684	0	40	ACAB	in-vitro
NCc1nccc(Cl)n1	88187432	QOOOBFRFSANJDY-UHFFFAOYSA-N	143.577	0.589	0	40	ACAB	
Cc1cc(C)nc(-c2nnn[nH]2)c1	95211277	YLYSZDUCNYLZIV-UHFFFAOYSA-N	175.195	0.879	0	40	ACAB	
COCC1(c2nnn[nH]2)CCCC1	95297791	RMJOTDPUSREYHY-UHFFFAOYSA-N	182.227	0.658	0	40	ACAB	
OCc1nnc(C2CC2)n1C1CC1	95348085	FOPVPXCBVGJKSJ-UHFFFAOYSA-N	179.223	0.983	0	40	ACAB	in-vitro
CCn1ccc([C@@H](O)CCN)n1	96524386	HMATUIUVIRDPRM-QMMMGPOBSA-N	169.228	0.285	0	40	ACAB	
CC(=O)N1[C@H]2CC[C@H]1CC(N)C2	100241484	FBCWQRRMRIKGKS-IUCAKERBSA-N	168.240	0.487	0	40	ACAB	
CN[C@H]1CCC[C@@H]1N	104594567	NVCOVOPUIYCNSW-WDSKDSINSA-N	114.192	0.086	0	40	ACAB	
O=C1C[C@@H](F)CCN1	104680332	XGUDIMCVOZNVMA-BYPYZUCNSA-N	117.123	0.235	0	40	ACAB	
C[C@@H]1C[C@@H](F)CN1	107263030	VDQWBMJIPFGCSK-RFZPGFLSSA-N	103.140	0.706	0	40	ACAB	
C[C@H]1CCNC[C@@H]1C(=O)N1CCCC1	217679732	LPRMQFDXQQLJKA-UWVGGRQHSA-N	196.294	0.854	0	40	ACAB	
CN(C)C(=O)[C@@H]1CC2(CC2)CN1	256050100	CQXKRAYGRUZPOW-ZETCQYMHSA-N	168.240	0.217	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC[C@H]1[C@H]2N	256051017	HJUZIIQQYJQZGQ-XUTVFYLZSA-N	169.224	0.533	0	40	ACAB	
CC(C)(C)OC(=O)[C@H](O)C1(N)CC1	299803720	XYAVKJBXNUQIQC-LURJTMIESA-N	187.239	0.180	0	40	ACAB	
CCCCNC(=O)c1cc(N)n(C)n1	408715330	ATPHGOYIYYTKRT-UHFFFAOYSA-N	196.254	0.532	0	40	ACAB	
CCO[C@@H]1CC(c2nonc2N)=NO1	492916	XFYAZGJMHZFJRV-YFKPBYRVSA-N	198.182	0.139	0	40	ACAB	
C=CC(=O)NCCCCCCN	2276282	KYAKSPGXNQVMAA-UHFFFAOYSA-N	170.256	0.808	0	40	ACAB	
O=c1[nH]ccn(-c2ccccc2)c1=O	4169854	DRBGMVOLKSESHK-UHFFFAOYSA-N	188.186	0.526	0	40	ACAB	
CC(=O)NC1C[C@@H]2CCC[C@H](C1)N2	4388675	SWXUBSGSRROERZ-ULKQDVFKSA-N	182.267	0.796	0	40	ACAB	
NC(=O)CCc1cccnc1	5331410	AHZYDHMFNHSEHU-UHFFFAOYSA-N	150.181	0.500	0	40	ACAB	
CC[C@@H](C)NC(=O)N1CCOCC1	5593277	YVIZIOYVHFAUHU-MRVPVSSYSA-N	186.255	0.827	0	40	ACAB	
COc1ccc([C@H]2CC(=O)NN2)cc1	6484508	KEZKHFASBRGVMY-SECBINFHSA-N	192.218	0.761	0	40	ACAB	
COC(=O)COc1ccc(O)cc1	13443175	OITXOTZGDJLEBU-UHFFFAOYSA-N	182.175	0.944	0	40	ACAB	in-vitro
OC1(CN2CCCCC2)CCNCC1	19685491	FDHAGNDXYZLCIK-UHFFFAOYSA-N	198.310	0.587	0	40	ACAB	
CCCc1noc(C=O)n1	20441108	BDIKCEZGUDGNDL-UHFFFAOYSA-N	140.142	0.835	0	40	ACAB	
CCOC(=O)c1ccc(C(=O)O)nc1	32191127	IADDQXUATKYCTK-UHFFFAOYSA-N	195.174	0.957	0	40	ACAB	in-vitro
NNC(=S)NCC1CCC1	37180908	RPGMICHMIHQXMV-UHFFFAOYSA-N	159.258	0.124	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1NCC[C@H]1C	39057995	YJXMGRSSLHPGTO-RQJHMYQMSA-N	157.213	0.548	0	40	ACAB	
CC(=O)c1cn(C)cn1	39068128	NWXBHGNKHIRMAV-UHFFFAOYSA-N	124.143	0.623	0	40	ACAB	
Oc1nnnn1-c1ccc(F)cc1	39185084	KHGLEGNLDJXZOK-UHFFFAOYSA-N	180.142	0.507	0	40	ACAB	
CC(C)C[C@@H](N)c1nc[nH]n1	42041015	HVAJZUSCYHWLMM-ZCFIWIBFSA-N	154.217	0.851	0	40	ACAB	
Cn1cc(-c2ccc(O)nn2)cn1	44496871	RRXNTXQNCPCZIZ-UHFFFAOYSA-N	176.179	0.583	0	40	ACAB	in-vitro
Nc1nnc([C@@H]2CCOC2)s1	48627997	KDBWQQVBYCWRJV-SCSAIBSYSA-N	171.225	0.624	0	40	ACAB	in-vitro
NNc1nccc(N2CCCC2)n1	57352300	WOUOGSWXGXKCNG-UHFFFAOYSA-N	179.227	0.362	0	40	ACAB	
O[C@@H]1CCN(Cc2ccncc2)C1	61709128	WLCOHESZBBNHPN-SNVBAGLBSA-N	178.235	0.648	0	40	ACAB	
NNC[C@H]1CCSC1	69981677	NLYGJSAPYWMARP-RXMQYKEDSA-N	132.232	0.203	0	40	ACAB	in-vitro
COCCNC(=O)N1CCC1	71798595	LHVVLEUALHAMLC-UHFFFAOYSA-N	158.201	0.048	0	40	ACAB	
O=C(C[C@@H]1COCCN1)c1ccco1	78210660	GYZCJDVHZYQKEU-MRVPVSSYSA-N	195.218	0.841	0	40	ACAB	in-vitro
COc1ncnc(N)c1C	78725118	BWAPPRJGFZWVBM-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
CN(Cc1cncs1)C(=O)CN	79422150	HHKZAEVRGKMEAN-UHFFFAOYSA-N	185.252	0.060	0	40	ACAB	
O=C1CC[C@@H]([C@@H]2CCCCN2)C(=O)N1	82909176	KKIQXXJYJDPRMR-YUMQZZPRSA-N	196.250	0.181	0	40	ACAB	
COC(=O)[C@@H](N)CC1CCC1	83839152	OSNABBUZQXAKSC-ZETCQYMHSA-N	157.213	0.677	0	40	ACAB	in-vitro
O=C1C[C@H](C(=O)O)[C@@H](c2ccco2)O1	85394944	STQBFGBLEOTCHV-XNCJUZBTSA-N	196.158	0.968	0	40	ACAB	
Nc1ccn(CCCF)n1	88025216	JSEAWODBBKUKNQ-UHFFFAOYSA-N	143.165	0.825	0	40	ACAB	
CN(C)[C@@H]1CCCC[C@@H]1N	95079626	FRDZGSBXKJXGNR-JGVFFNPUSA-N	142.246	0.818	0	40	ACAB	in-vitro
CC(F)(F)C[C@@H](N)C(=O)O	98091060	HNZGXYVBLJPLTD-GSVOUGTGSA-N	153.128	0.444	0	40	ACAB	
NC(=O)C[C@H]1CCCCC1=O	98213561	FCXUHNXCRQESCP-ZCFIWIBFSA-N	155.197	0.621	0	40	ACAB	
NC1=C(C(=O)O)CCCC1	100080260	DKLKZOIVBZXREC-UHFFFAOYSA-N	141.170	0.858	0	40	ACAB	
C[C@@H]1CN(c2nc(N)cs2)CCO1	103694652	HXWXSSZBEIPOTM-ZCFIWIBFSA-N	199.279	0.950	0	40	ACAB	
CCOC(=O)c1n[nH]c2c1CCNC2	104538795	YPZLQVWKOHWDMZ-UHFFFAOYSA-N	195.222	0.232	0	40	ACAB	
COC[C@@H](C)NC(=O)c1cnco1	224062855	YUNFYIPRBGYWJK-ZCFIWIBFSA-N	184.195	0.439	0	40	ACAB	
c1ccc([C@H]2CNCCOC2)nc1	256049630	ARJKXAPXRGCYOC-VIFPVBQESA-N	178.235	0.785	0	40	ACAB	
O[C@@H]1CC[C@@H]2NCCC[C@@H]21	258461997	HEJSDYJCYOKLLW-BIIVOSGPSA-N	141.214	0.509	0	40	ACAB	
CO[C@H]1CNC(C)(C)C1	259051997	AXOQOHRFQWDGOK-ZCFIWIBFSA-N	129.203	0.773	0	40	ACAB	
O[C@@H]1CCO[C@]2(CCCNC2)C1	409435309	UBZYDEJCBSJNIC-RKDXNWHRSA-N	171.240	0.280	0	40	ACAB	
O=C([C@H]1CCOC1)N1C[C@H]2C[C@H]1CO2	575607333	NFXNWFURFURSCN-XHNCKOQMSA-N	197.234	0.023	0	40	ACAB	
O=C1CCOC[C@@H]1OC(F)(F)F	953061383	JCKXBPFCAQSUAG-YFKPBYRVSA-N	184.113	0.881	0	40	ACAB	
OCCO[C@H]1CCCC[C@@H]1O	1696948	KMZBOOYQYOGGFG-YUMQZZPRSA-N	160.213	0.299	0	40	ACAB	
Cn1cc(C(=O)O)c(C2CC2)n1	2538708	XZXPFRVWRDVHKT-UHFFFAOYSA-N	166.180	0.996	0	40	ACAB	in-vitro
CN(C)/C=C1\SC(=O)N(C)C1=O	5684049	GBVDEHJRGZEJEM-PLNGDYQASA-N	186.236	0.715	0	40	ACAB	
O=C1CSc2ncnn21	5778321	HKQKIVTYPFTDKL-UHFFFAOYSA-N	141.155	0.024	0	40	ACAB	
C[C@H](CN)Cn1ccnc1	11735102	LFIAHNVTEYHKAO-SSDOTTSWSA-N	139.202	0.478	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](C)n1cccn1	11848808	JUJSJFUYRXZKCK-NKWVEPMBSA-N	139.202	0.791	0	40	ACAB	in-vitro
CN(C)C(=O)[C@H](O)c1ccccc1	14502852	RAPXOLIRIJRICD-SECBINFHSA-N	179.219	0.808	0	40	ACAB	
CCOCCOCCSCCO	16688006	ORUXPWJYEMDNNK-UHFFFAOYSA-N	194.296	0.765	0	40	ACAB	
N[C@H](c1ncccn1)C1CC1	17787190	KRYJBWYSJJZBFV-ZETCQYMHSA-N	149.197	0.886	0	40	ACAB	
O=C(O)CCCCN1CCOCC1	20474612	BSVYXFWQDRWOFH-UHFFFAOYSA-N	187.239	0.574	0	40	ACAB	in-vitro
COC(=O)CCCN(C)N=O	22065285	YAYDTYCLARRGKS-UHFFFAOYSA-N	160.173	0.553	0	40	ACAB	in-vitro
O=Cc1noc2c1COCC2	24774154	UGMNBYCRRRDBSF-UHFFFAOYSA-N	153.137	0.560	0	40	ACAB	
OCC[C@H]1CCC[C@H]1O	34212949	GXCPYUDYGSGMCJ-RNFRBKRXSA-N	130.187	0.530	0	40	ACAB	
CC(C)(C)OC(=O)[C@H]1CO1	34265184	DPZMUWXOAMOYDT-RXMQYKEDSA-N	144.170	0.727	0	40	ACAB	in-vitro
CCc1ncncc1N	39052447	AWGWWGMPWQUJQH-UHFFFAOYSA-N	123.159	0.621	0	40	ACAB	
O=C(OC1CNC1)c1cccnc1	42769474	IWVNWZMZZFXPEI-UHFFFAOYSA-N	178.191	0.210	0	40	ACAB	
CS(=O)(=O)c1ccc2cn[nH]c2c1	44681030	XKPZHKXZWDTBOR-UHFFFAOYSA-N	196.231	0.966	0	40	ACAB	in-vitro
NS(=O)(=O)CC1CCCC1	48733026	VLZJIHHRAQMQSJ-UHFFFAOYSA-N	163.242	0.465	0	40	ACAB	in-vitro
CCC[C@H](CN)NC	50269905	YYUUOEQXJGQPIS-ZCFIWIBFSA-N	116.208	0.333	0	40	ACAB	
O[C@H]1C[C@H]2CC[C@@H]1NC2	60128775	WTHAVLKCRJPDGR-VQVTYTSYSA-N	127.187	0.119	0	40	ACAB	
CC[C@@H](O[C@@H]1CCCNC1)C(N)=O	61677799	QYVSSNGUVWMBNT-HTQZYQBOSA-N	186.255	0.019	0	40	ACAB	
CC(C)n1cnnc1[C@@H]1CCNC1	62132789	MADRRSCUQPBLJK-MRVPVSSYSA-N	180.255	0.936	0	40	ACAB	
CN(c1cccnn1)C1CCNCC1	68593589	AESSZJUKVJPBNZ-UHFFFAOYSA-N	192.266	0.665	0	40	ACAB	in-vitro
CCn1ccnc1[C@H](C)N	69048039	SMYLQNPARGATRV-LURJTMIESA-N	139.202	0.923	0	40	ACAB	in-vitro
O=C1CNC[C@H](c2ccccc2)O1	70453772	RAUHWUKJZXPDMA-SECBINFHSA-N	177.203	0.874	0	40	ACAB	
Oc1cnc(-n2ccnc2)nc1	72192066	GBOJMKUWISBZHY-UHFFFAOYSA-N	162.152	0.368	0	40	ACAB	
CC[C@H]1CN[C@H](CC)CN1C(C)=O	72293301	WRNDYNIWQCAYOR-ZJUUUORDSA-N	184.283	0.995	0	40	ACAB	in-vitro
COCC(C)(C)NC(=O)NC1CC1	78789808	OOVHURNXIRCXKG-UHFFFAOYSA-N	186.255	0.873	0	40	ACAB	
Cc1cccc2c1N(C)C[C@H](N)[C@@H]2O	84769136	VXDMQMUDOSCPPO-GXSJLCMTSA-N	192.262	0.806	0	40	ACAB	
Fc1cnc(O[C@H]2CCCNC2)nc1	95072027	SMSLRGOGHSLLII-QMMMGPOBSA-N	197.213	0.747	0	40	ACAB	
C[C@@H]1C[C@@H](C(=O)O)CO1	95884088	KXWUMIANQIGMCR-RFZPGFLSSA-N	130.143	0.496	0	40	ACAB	in-vitro
COC(=O)Cc1cn[nH]c1	98180607	ZAVWZNDAHVBOBF-UHFFFAOYSA-N	140.142	0.125	0	40	ACAB	
O=C1NC2C=C[C@@H]3C1[C@H]3C=C2	100067427	LMFOHXXABAIJCQ-BWWPFHEWSA-N	147.177	0.473	0	40	ACAB	
C1C[C@H]2N[C@H]1Cc1nnsc12	100228904	JEUXPVGPWHTGGM-RFZPGFLSSA-N	167.237	0.887	0	40	ACAB	
CN(C)C1C[C@H]2CC[C@H](C1)N2	100387691	AGVVQOUIPIRGNQ-HTQZYQBOSA-N	154.257	0.831	0	40	ACAB	
CCOC(=N)CN1CCOCC1	104517618	HPQVBLVZLGTSAG-UHFFFAOYSA-N	172.228	0.332	0	40	ACAB	
COC(OC)[C@H](C)CCN	104588112	HQFQHAMBZWQMGU-ZCFIWIBFSA-N	147.218	0.590	0	40	ACAB	
CC(C)O[C@H](CO)CCO	167461093	PWAMBVGDDJJKDR-ZETCQYMHSA-N	148.202	0.155	0	40	ACAB	
COC(=O)[C@@H]1CCc2nn(C)cc21	225796033	PUVYTSSJKURBLL-ZCFIWIBFSA-N	180.207	0.623	0	40	ACAB	
O=C(S)CNC(=O)c1ccccc1	1679028	DNGNKJUEEPHJFU-UHFFFAOYSA-N	195.243	0.873	0	40	ACAB	
NC(=O)c1ccc(S)nc1	1697331	PWSJCBQLHHENIG-UHFFFAOYSA-N	154.194	0.469	0	40	ACAB	
CC(C)NCCCC(=O)O	1766396	SMCBROTVHCSQQT-UHFFFAOYSA-N	145.202	0.849	0	40	ACAB	in-vitro
Cc1cc(=O)n2c(n1)SCC2=O	16266731	GAHNWRAEFGPGHB-UHFFFAOYSA-N	182.204	0.298	0	40	ACAB	
O=C(O)[C@H]1N=C2CC=CC[C@H]2N1	19327796	RLSIHMBSDKIABT-IYSWYEEDSA-N	166.180	0.160	0	40	ACAB	
NCCc1cccc2c1OCCO2	20263315	NQAKBMINJHHNDM-UHFFFAOYSA-N	179.219	0.959	0	40	ACAB	
C[C@@H](NCCO)c1cccnc1	20597075	RRJHTTVGIGLRDK-MRVPVSSYSA-N	166.224	0.725	0	40	ACAB	
O=C(O)c1c(O)nsc1S	21300171	JTSGJBOQOHOUOT-UHFFFAOYSA-N	177.206	0.836	0	40	ACAB	
CC(C)(O)CNCc1ccccn1	32007493	VTBBPYWHLQHYAX-UHFFFAOYSA-N	180.251	0.942	0	40	ACAB	
O=c1[nH]c2c(c(=O)o1)CCCC2	34160386	SEMIIYLLPWLNMR-UHFFFAOYSA-N	167.164	0.207	0	40	ACAB	in-vitro
NC(=O)c1cc(N)cc(C(=O)O)c1	34440605	XHLMMVDCYIXUAX-UHFFFAOYSA-N	180.163	0.066	0	40	ACAB	in-vitro
O[C@@H]1CCN(C2CC2)C1	39077620	DHYKCSGCXKYSJG-SSDOTTSWSA-N	127.187	0.215	0	40	ACAB	
C[C@@]1(C(=O)O)CCC[C@@H]1N	39083172	XAKRNSMEFCXCML-CAHLUQPWSA-N	143.186	0.589	0	40	ACAB	in-vitro
OCCCNCC1CCC1	43444154	WPMXBSYPJGCLCS-UHFFFAOYSA-N	143.230	0.759	0	40	ACAB	
Cc1ccccc1C1=NNC(N)=NN1	49474221	UIHJRIOIEQCDBE-UHFFFAOYSA-N	189.222	0.079	0	40	ACAB	
N[C@H]1CCCN(C(=O)CC2CC2)C1	49731511	VNHNKJIZKRQULJ-VIFPVBQESA-N	182.267	0.736	0	40	ACAB	
C[C@@H](c1ccccn1)S(N)(=O)=O	50350115	AEMIFUKXGXILIB-LURJTMIESA-N	186.236	0.431	0	40	ACAB	
C1CC(c2nnc3n2CCNC3)C1	53709707	NUUANGLRKGELNR-UHFFFAOYSA-N	178.239	0.649	0	40	ACAB	
O[C@@H]1CCN(c2nccnc2Cl)C1	61713301	AGRBRNICEGWJHR-ZCFIWIBFSA-N	199.641	0.701	0	40	ACAB	
C1=N/CCNCC/C=N/CCNCC/1	68604798	NNNIUGMTSHUJHB-PYEOWPDPSA-N	196.298	0.101	0	40	ACAB	
O[C@@]1(C2CCNCC2)C=CN=CC1	71610843	GBBXADHDXHVOFB-JTQLQIEISA-N	180.251	0.705	0	40	ACAB	
CC(C)[C@@H]1NCC[C@H]1C(=O)O	75421783	VZWUDVKYWXVRFB-RQJHMYQMSA-N	157.213	0.705	0	40	ACAB	in-vitro
Cn1ncc2c1CC[C@H](N)C2	75945121	BGOZKCSFGSRCNB-ZETCQYMHSA-N	151.213	0.236	0	40	ACAB	
CN1CCC[C@H](OCCO)C1	79390594	OADFDQNTYDWWHN-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	
CNCC(=O)c1ccco1	79438281	RVTQITMZJGAQMJ-UHFFFAOYSA-N	139.154	0.682	0	40	ACAB	
O=C1O[C@H](F)[C@@H](F)O1	90558744	DSMUTQTWFHVVGQ-LWMBPPNESA-N	124.042	0.744	0	40	ACAB	in-vitro
O=C1CN[C@H]2CCCC[C@H]2O1	95618948	RSUIWLHVBMPSKB-NKWVEPMBSA-N	155.197	0.444	0	40	ACAB	
O=C(O)C1=CCCCN1	104605832	SYHALQNMKJVYAZ-UHFFFAOYSA-N	127.143	0.338	0	40	ACAB	
CC[C@@]1(C(=O)O)CC[C@@H](N)C1	217903543	BCFBBBKNSCXNBT-HTRCEHHLSA-N	157.213	0.979	0	40	ACAB	
CC1(C)C(=O)N([C@H]2CCCNC2)C1=O	256051998	LLLASMAVSZQRHD-ZETCQYMHSA-N	196.250	0.133	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H](N)CCO1	260538079	OVNOLZPLVXIWCL-BQBZGAKWSA-N	173.212	0.056	0	40	ACAB	
F[C@H]1COCCC12CNC2	575440863	REGPLRSRTQYOMG-LURJTMIESA-N	145.177	0.334	0	40	ACAB	
O=C(O)[C@H]1CC[C@]2(CCNC2=O)C1	953109200	AUNGAQIALNXPAI-RCOVLWMOSA-N	183.207	0.377	0	40	ACAB	
CC(C)COC(=O)[C@H](C)O	391799	WBPAQKQBUKYCJS-LURJTMIESA-N	146.186	0.566	0	40	ACAB	
Clc1nc(N2CC2)nc(N2CC2)n1	1711177	PBRMXYVNVWIWHV-UHFFFAOYSA-N	197.629	0.165	0	40	ACAB	
C[C@@H]1CC[C@@H](C(=O)O)N1	1733833	YNSYWEFVEIFJPZ-UHNVWZDZSA-N	129.159	0.212	0	40	ACAB	in-vitro
CC(C)c1n[nH]c(=O)o1	2540022	YUJVMSLMIGONMN-UHFFFAOYSA-N	128.131	0.486	0	40	ACAB	in-vitro
CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2	2569741	HZGRVVUQEIBCMS-HTRCEHHLSA-N	167.208	0.864	0	40	ACAB	biogenic,in-vitro
N[C@@H]1CCCCC[C@H]1C(=O)O	4202487	QKYSUVFRBTZYIQ-RNFRBKRXSA-N	157.213	0.979	0	40	ACAB	
c1ccc(OCc2nn[nH]n2)cc1	6588727	OKACIACGQZSZRA-UHFFFAOYSA-N	176.179	0.779	0	40	ACAB	in-vitro
CC(C)COCC(N)=O	10154903	ASFWJZVCMBFERR-UHFFFAOYSA-N	131.175	0.144	0	40	ACAB	
CC[C@@H]1OC(=O)[C@@H](CC)OC1=O	12432952	ISCAXHDGLQCSEG-OLQVQODUSA-N	172.180	0.644	0	40	ACAB	
O=C(O)c1cc(O)c2c(c1)OCO2	14489942	SQGGNLFYTASSGX-UHFFFAOYSA-N	182.131	0.819	0	40	ACAB	
CCOc1ncc(OCC)c(=O)[nH]1	14982643	XVZTZMOUGLUOFC-UHFFFAOYSA-N	184.195	0.567	0	40	ACAB	
CCCCC(=O)N1CCNCC1	19385036	ANEMDFCFHXKSHF-UHFFFAOYSA-N	170.256	0.608	0	40	ACAB	
COC(=O)CC(=O)C1CCOCC1	20447345	DJMDVBNUOMSULY-UHFFFAOYSA-N	186.207	0.545	0	40	ACAB	
COC(=O)[C@H](OC)C(C)C	22123406	SKLJCKZESWZYFG-ZCFIWIBFSA-N	146.186	0.830	0	40	ACAB	
Nc1ccnc2ccnn12	34542071	WPFZGADUIUVTCF-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	in-vitro
CN(C(=O)C1CC1)[C@@H]1CCCNC1	37470152	VWJUCCKIOUMWPX-SECBINFHSA-N	182.267	0.607	0	40	ACAB	
CN(CCO)C(=O)c1cccc(O)c1	37853819	RRJWUMNJMZOWQM-UHFFFAOYSA-N	195.218	0.457	0	40	ACAB	in-vitro
Cc1ncc(C(N)=O)nc1C	39064698	LWKNZCZUCZLNDI-UHFFFAOYSA-N	151.169	0.192	0	40	ACAB	
CCCC[C@@H]1NCCNC1=O	39120610	ZDFBJWGUWVUNDW-ZETCQYMHSA-N	156.229	0.265	0	40	ACAB	in-vitro
Cn1cnc(Br)c1CO	44198851	JEUAGCKNJFHLKC-UHFFFAOYSA-N	191.028	0.675	0	40	ACAB	in-vitro
CCCc1cc(=O)[nH]c(COC)n1	44390473	GASDYEBAOXWCKV-UHFFFAOYSA-N	182.223	0.869	0	40	ACAB	
COC(=O)[C@@H](O)C1CCCC1	50973986	NZXMCCQZCPSJRU-ZETCQYMHSA-N	158.197	0.711	0	40	ACAB	
CN1CCC[C@@H](N(C)CC(=O)O)C1	53245856	JOTOEDNXURJBQE-MRVPVSSYSA-N	186.255	0.097	0	40	ACAB	
COC[C@@H](C)NCc1cncnc1	54766879	IQVUJTOQHBHRDL-MRVPVSSYSA-N	181.239	0.601	0	40	ACAB	
NCCCCc1cn[nH]c1	71790352	MAWBFGDJZLMFTC-UHFFFAOYSA-N	139.202	0.691	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H]1CN1CCCNCC1	72209957	UFTQHKQJHVWNQM-NXEZZACHSA-N	168.284	0.938	0	40	ACAB	
OC[C@H]1CNc2ccc(F)cc2O1	75883491	UFBKTJVGDFMEBM-SSDOTTSWSA-N	183.182	0.991	0	40	ACAB	
Nc1cc(O[C@H]2CCCNC2)ncn1	79439372	PUUPHTKTSDQPBL-ZETCQYMHSA-N	194.238	0.190	0	40	ACAB	
Cn1ccc(C2(N)CC2)n1	82837025	MELJMIVILPLHSK-UHFFFAOYSA-N	137.186	0.368	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@@H]1N2	83823711	DQASNVBNVNCIGT-VQVTYTSYSA-N	155.197	0.300	0	40	ACAB	
Oc1ccc(F)nn1	91252468	HBXHZKJSJOZGDW-UHFFFAOYSA-N	114.079	0.321	0	40	ACAB	
Cc1cc(CCN)cc(O)n1	95768037	WUWWKXXHNAAVPK-UHFFFAOYSA-N	152.197	0.597	0	40	ACAB	
Cn1cc(N)c(NC[C@H]2CCCO2)n1	95836709	MIGLKHQRASFNEW-SSDOTTSWSA-N	196.254	0.593	0	40	ACAB	
O=C1N[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	100079416	WBZQHVKGKQXWMW-VWDOSNQTSA-N	135.166	0.307	0	40	ACAB	in-vitro
NC(=O)[C@@H]1C2C[C@H]3C1[C@@H]3C2	100211411	ZZRRLZGIRYUZNV-IZIXOJRVSA-N	137.182	0.374	0	40	ACAB	
CN1C[C@H]2CNC[C@@H](C2)C1	103583470	CSRBWSGDNSONNP-HTQZYQBOSA-N	140.230	0.158	0	40	ACAB	
Clc1ncnc2ccnn12	108283005	AJVHVQUNKHZKEN-UHFFFAOYSA-N	154.560	0.778	0	40	ACAB	
O=C1C[C@H]2C[C@H]1C[C@@H]2CO	145670662	HZESRNQBDFPALX-DSYKOEDSSA-N	140.182	0.594	0	40	ACAB	
O[C@H]1CC[C@H]1n1cccn1	585298988	YAGZXGUYMVHCIU-RQJHMYQMSA-N	138.170	0.579	0	40	ACAB	
CN(C(=O)C1CCC1)[C@@H]1COC[C@H]1O	708583422	KBDRSGORPGSESR-RKDXNWHRSA-N	199.250	0.005	0	40	ACAB	
Nc1nnc2cc(F)ccc2n1	1557543	GESXCEBKIYUDJL-UHFFFAOYSA-N	164.143	0.746	0	40	ACAB	
CC(CO)(CO)C(=O)c1ccccc1	1696678	XCRYELYGNRRKHN-UHFFFAOYSA-N	194.230	0.860	0	40	ACAB	
C[C@H](O)Cn1cccn1	2538788	VPFGKEVDZXXQAV-LURJTMIESA-N	126.159	0.264	0	40	ACAB	in-vitro
CC(=O)O[C@H]1C=C[C@H](OC(C)=O)O1	5052346	FFLHFURRPPIZTQ-HTQZYQBOSA-N	186.163	0.351	0	40	ACAB	
Oc1nc2n[nH]cc2c(=S)[nH]1	6091448	KDAAPQIIYTZQEZ-UHFFFAOYSA-N	168.181	0.721	0	40	ACAB	
CNC(=O)Nc1cccnc1	6378866	OETKCZDWLYWERT-UHFFFAOYSA-N	151.169	0.833	0	40	ACAB	
N[C@H](c1ccccc1)c1nn[nH]n1	9339793	BVBOWMSUTQPATP-SSDOTTSWSA-N	175.195	0.248	0	40	ACAB	in-vitro
OCc1ccc2c(c1)NCCNC2	12650806	YSXYEWMLRICGIF-UHFFFAOYSA-N	178.235	0.694	0	40	ACAB	
Nc1c(O)nc(C(F)(F)F)[nH]c1=O	17314001	NJYACEGAQHWMFA-UHFFFAOYSA-N	195.100	0.077	0	40	ACAB	
Cc1nc2ncnc(O)c2nc1C	18031420	YZZHLQUXFAOLAA-UHFFFAOYSA-N	176.179	0.742	0	40	ACAB	
NCC1CCN(c2ncccn2)CC1	20216310	ZADAPLCYCBLHPU-UHFFFAOYSA-N	192.266	0.652	0	40	ACAB	in-vitro
NC(=O)NC(=O)c1cccc(N)c1	34027424	FHFKRZADODCCPL-UHFFFAOYSA-N	179.179	0.077	0	40	ACAB	in-vitro
C[C@H](CO)Nc1ncnc2[nH]cnc12	35607044	ILQVDAVOBSQIAG-RXMQYKEDSA-N	193.210	0.146	0	40	ACAB	
CC(C)C[C@@H](N)C(=O)Nc1cn[nH]c1	35764248	ALGKOHNGIBYOCC-MRVPVSSYSA-N	196.254	0.722	0	40	ACAB	
CCNC[C@H](O)COCc1ccco1	36949045	SDILLKSQXOVPIL-VIFPVBQESA-N	199.250	0.767	0	40	ACAB	
CCN(CC)C(=O)[C@@H]1C[C@@H]1C(=O)O	37460630	XXFWXVNORLWIEJ-RQJHMYQMSA-N	185.223	0.576	0	40	ACAB	
N=C(N)CN1CCCC1	38342563	FUZDFUUBQLKDPP-UHFFFAOYSA-N	127.191	0.018	0	40	ACAB	in-vitro
Cc1nc(=O)[nH]cc1Br	40538003	NUWDZEOKVWGGTL-UHFFFAOYSA-N	189.012	0.841	0	40	ACAB	in-vitro
NCCCN1C[C@H]2C=C[C@@H]1C2	49585019	CWOKESWBVNYYBX-DTWKUNHWSA-N	152.241	0.596	0	40	ACAB	
Cc1cc(C)nc(N[C@@H]2CCNC2)n1	52093776	BLOSSWCGSUAACG-SECBINFHSA-N	192.266	0.867	0	40	ACAB	
CNCC(C)(C)COC	62498425	JOMMESUNTRWXSL-UHFFFAOYSA-N	131.219	0.878	0	40	ACAB	
CC1(C)CN2CCC[C@@H]2CN1	62566296	WWFPGQRZMHDQJL-MRVPVSSYSA-N	154.257	0.833	0	40	ACAB	
NCC1CCN([C@@H]2CCOC2)CC1	69606373	QOLVLPDWDAWZJP-SNVBAGLBSA-N	184.283	0.446	0	40	ACAB	
Nc1nc(-c2cccnc2)cc(=O)[nH]1	72417270	NNUASXGCHDIEJA-UHFFFAOYSA-N	188.190	0.414	0	40	ACAB	
Cn1cc([C@H]2OCC[C@H]2CN)cn1	79248153	BSDDZDZDSASPHS-CBAPKCEASA-N	181.239	0.456	0	40	ACAB	
CC(C)[C@H]1CNCC[C@H]1C(=O)O	82855609	GPPAEYGQBFBNPU-HTQZYQBOSA-N	171.240	0.953	0	40	ACAB	
CC[C@H]1CNC[C@@H]1N(C)C	83232701	ACGSCFHVYKRTEB-YUMQZZPRSA-N	142.246	0.546	0	40	ACAB	
O=C1C[C@H](C(=O)O)[C@H](c2ccco2)O1	85394947	STQBFGBLEOTCHV-YLWLKBPMSA-N	196.158	0.968	0	40	ACAB	
COc1nccc(C=O)c1OC	95082656	UBEURAZVUPCYBE-UHFFFAOYSA-N	167.164	0.911	0	40	ACAB	
Nc1ncn(-c2ccc(O)cc2)n1	95469481	NWUODDKBQSKXGT-UHFFFAOYSA-N	176.179	0.555	0	40	ACAB	in-vitro
NC1=N[C@H]2CCCC[C@@H]2N1	95829626	HOUTVHLOCNCWPM-WDSKDSINSA-N	139.202	0.216	0	40	ACAB	in-vitro
COC(=O)N1CCC2(CCNCC2)C1	96157156	FGCRPIYICNRHMY-UHFFFAOYSA-N	198.266	0.828	0	40	ACAB	
CC1(C)CCNCCS1(=O)=O	98096562	KRXGLXBIWUZYQC-UHFFFAOYSA-N	177.269	0.173	0	40	ACAB	in-vitro
N[C@@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1(N)C3	100252388	CCZNQFWUNRMXSN-JDDHQFAOSA-N	166.268	0.851	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](CN)C1	108366787	BXDPYABJKQOJKC-BQBZGAKWSA-N	157.213	0.534	0	40	ACAB	
CN1[C@H]2CCC[C@H]1[C@H](O)C2	114874913	PZPVPVJLCPBGRW-BIIVOSGPSA-N	141.214	0.604	0	40	ACAB	
COC(=O)C1=C[C@H](OC)O[C@H]1OC	142445131	TVAGUVQXWNNCPF-HTRCEHHLSA-N	188.179	0.061	0	40	ACAB	
CCS(=O)(=O)[C@H]1CCCNC1	199558140	WHUBOZFPOYDNFU-ZETCQYMHSA-N	177.269	0.173	0	40	ACAB	
CCS(=O)(=O)[C@H]1CC[C@@H](CO)C1	217950644	QTDDWUXYALPQMO-SFYZADRCSA-N	192.280	0.582	0	40	ACAB	
CCN(CC)C1CCN(N)CC1	228904574	VMBYDMVUIJTHJT-UHFFFAOYSA-N	171.288	0.666	0	40	ACAB	
COc1ncc(N)c(Cl)n1	228975472	CBAQWXMWWMTGSS-UHFFFAOYSA-N	159.576	0.721	0	40	ACAB	
COCCOc1nn(C)cc1C=O	256053419	RKKFQSDFHMCBBG-UHFFFAOYSA-N	184.195	0.258	0	40	ACAB	
O[C@H]1CC[C@H]1n1ccnc1	585298895	QGULLMCUBBDAMD-RQJHMYQMSA-N	138.170	0.579	0	40	ACAB	
FC(F)(F)N1CCCNCC1	725262450	DYMVMMYIRKOZRT-UHFFFAOYSA-N	168.162	0.802	0	40	ACAB	
O[C]1CCOC1	1560410807	PISBKQRTASXUAZ-UHFFFAOYSA-N	87.098	0.311	0	40	ACAB	
CCO/C=C/C(=O)NC(=O)OCC	1683766	IHMRIFRCXHQWKY-AATRIKPKSA-N	187.195	0.809	0	40	ACAB	
CN1CC[C@]2(O)OCCC[C@@H]2C1	1706740	KFMITKWTVILOJC-BDAKNGLRSA-N	171.240	0.437	0	40	ACAB	
CN(C)C[C@@]12C=C[C@@](C)(CC(=O)C1)O2	3851624	RHOSJXROBRGAPN-WDEREUQCSA-N	195.262	0.995	0	40	ACAB	
C[C@@H]1OC(=O)C(=O)[C@@H]1C	4291209	JYTLIKVWYWOQTK-DMTCNVIQSA-N	128.127	0.137	0	40	ACAB	
C[C@@H]1CCCN(S(C)(=O)=O)C1	4673176	LCTNPUZDOIMCGM-SSDOTTSWSA-N	177.269	0.678	0	40	ACAB	
CC1(C)O[C@@H]1CO	5765560	HJXAWVLTVYGIBH-SCSAIBSYSA-N	102.133	0.156	0	40	ACAB	in-vitro
CC(=O)O[C@@H]1C[C@@H]2CC(=O)C[C@H]1N2C	16958591	KGAJUIASUVGIAG-FXBDTBDDSA-N	197.234	0.354	0	40	ACAB	
C[C@@H](NN)c1ccccn1	19268594	XECIYJTYMZDXNT-ZCFIWIBFSA-N	137.186	0.606	0	40	ACAB	
COC(=O)NCCCC(=O)O	19815711	NRNSATHMPHIAMT-UHFFFAOYSA-N	161.157	0.207	0	40	ACAB	in-vitro
O=C(O)CCSc1ncn[nH]1	20103632	MLLUTRLFHZNKDK-UHFFFAOYSA-N	173.197	0.372	0	40	ACAB	
Nc1cnccc1-n1ccnc1	20370476	KLZGMGOCHJUGBZ-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
NC[C@@H]1CCCC[C@H]1CN	32182269	BDYVWDMHYNGVGE-YUMQZZPRSA-N	142.246	0.710	0	40	ACAB	
C[C@H]1CCOC(=O)O1	32302246	OVDQEUFSGODEBT-BYPYZUCNSA-N	116.116	0.932	0	40	ACAB	
CC[C@@H]1CCN[C@@H]1C(=O)O	34199372	UGOPTYHSSLZCIG-RITPCOANSA-N	143.186	0.459	0	40	ACAB	
CC[C@H](N)C(=O)NC(C)C	36871010	NBUVGYHBTQAFMN-LURJTMIESA-N	144.218	0.248	0	40	ACAB	
O=C(O[C@@H]1CCNC1)c1ccco1	42768470	JBAJYGMLBLJNOO-SSDOTTSWSA-N	181.191	0.798	0	40	ACAB	
NCc1c[nH]nc1C1CC1	44249775	FNTLBGBKWUINRX-UHFFFAOYSA-N	137.186	0.746	0	40	ACAB	
CCNC(=O)C(C)(C)CN	44751240	SDYOQWNQOQNURG-UHFFFAOYSA-N	144.218	0.107	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](N2CCC(O)CC2)C(=O)O1	58357760	QFBNLRITOPCPCA-IONNQARKSA-N	199.250	0.147	0	40	ACAB	
CCC[C@@H]1CNCCO1	59369614	QGJFIIKVYPIQAZ-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	in-vitro
CC(C)(CO)NC1(CO)CCCC1	61997372	RAPUYDRKXDNNSQ-UHFFFAOYSA-N	187.283	0.652	0	40	ACAB	
CN1C(=O)C[C@H](N)[C@H]1c1ccccc1	62208807	UTZZNLNGGAJGIA-GXSJLCMTSA-N	190.246	0.917	0	40	ACAB	
CC(C)OCc1cc(CO)nn1C	72226161	YKSDOWKJSVUOJB-UHFFFAOYSA-N	184.239	0.837	0	40	ACAB	
CC[C@@]1(N)CCOC1	76570606	XPTBSIRVRXHOLG-ZCFIWIBFSA-N	115.176	0.514	0	40	ACAB	in-vitro
COC(=O)N1CCCC(=O)C1	78162483	BWJDVYAJLUELCO-UHFFFAOYSA-N	157.169	0.418	0	40	ACAB	
C[C@@H]1CNC[C@H]1CN1CCCC1	82560246	LVDSJCPHWJSWPB-ZJUUUORDSA-N	168.284	0.938	0	40	ACAB	
N[C@@H]1C[C@@H]2CCCN(C2)C1	83255383	NCTCPDDJWQBCMA-JGVFFNPUSA-N	140.230	0.429	0	40	ACAB	
NS(=O)(=O)[C@@H]1CC=CCC1	84136480	RFLIVPBDPCREEB-ZCFIWIBFSA-N	161.226	0.384	0	40	ACAB	in-vitro
COC(=O)Cc1ncc(N)cc1OC	91692083	PHVNORWXGHDJSY-UHFFFAOYSA-N	196.206	0.388	0	40	ACAB	
CC1C[C@@H](C(=O)O)[C@H](C(=O)O)C1	95883774	KPNLIOQRPMSQNQ-PHDIDXHHSA-N	172.180	0.818	0	40	ACAB	
CC1C[C@H](C(=O)O)[C@@H](C(=O)O)C1	95883775	KPNLIOQRPMSQNQ-WDSKDSINSA-N	172.180	0.818	0	40	ACAB	
COC[C@H](N)c1noc(C)n1	96509477	WDYFRIHJGNJFLA-YFKPBYRVSA-N	157.173	0.024	0	40	ACAB	
C[C@@H]1[C@H]2CCN1C[C@H](N)C2	139783110	OFHDKCBZRNSHMN-GJMOJQLCSA-N	140.230	0.428	0	40	ACAB	
CC1(C)CC[C@@H]2CNCCN21	146207698	WAANKBFZUWDGAB-MRVPVSSYSA-N	154.257	0.833	0	40	ACAB	
O=C(O)CC[C@H]1CCNC(=O)CC1	217778567	QDHUXYAZRYXDSR-ZETCQYMHSA-N	185.223	0.768	0	40	ACAB	
CC1(C)OC[C@@]1(C)CO	238176608	UPAQXUXPBCCNPX-SSDOTTSWSA-N	130.187	0.794	0	40	ACAB	
C[C@@H]1CCc2c(nn(C)c2O)N1	242437304	BXROZDBIIRXVGL-RXMQYKEDSA-N	167.212	0.872	0	40	ACAB	
O[C@H]1CCNCC[C@@H]1n1ccnc1	257313933	UUSLZLKUTAXYOT-IUCAKERBSA-N	181.239	0.169	0	40	ACAB	
Cc1nc(CN2CCC(O)CC2)co1	307199990	BWYUFNGSFQVLPW-UHFFFAOYSA-N	196.250	0.940	0	40	ACAB	
CSc1nc(C)c(CO)c(N)n1	725343376	OASYMQWSSSAHCG-UHFFFAOYSA-N	185.252	0.581	0	40	ACAB	
COCC(C)(C)n1cc(C(=O)O)cn1	953037494	JDNPMFNDLNJIMM-UHFFFAOYSA-N	198.222	0.963	0	40	ACAB	
Nc1nncn1C(=O)c1cccs1	91078	CBLBVHALAPNDKR-UHFFFAOYSA-N	194.219	0.610	0	40	ACAB	
OCC[n+]1ccsc1	156914	SMUMNAJURYZMBT-UHFFFAOYSA-N	130.192	0.028	0	40	ACAB	
O=C(O)CCNC(=O)c1cccs1	258304	XMEQOGPKBWCSFU-UHFFFAOYSA-N	199.231	0.953	0	40	ACAB	in-vitro
NC(=O)C(=O)Nc1ccccc1Cl	3112494	GRCLJSGAHGXXPB-UHFFFAOYSA-N	198.609	0.764	0	40	ACAB	
CC1=NC(=O)C(C)(C)O1	3169830	VEHMNUDPUBNUSF-UHFFFAOYSA-N	127.143	0.740	0	40	ACAB	
O=C(S)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O	4952993	IIZLNWRFIFLOOT-WNJXEPBRSA-N	198.243	0.966	0	40	ACAB	
C[C@@H](O)[C@H]1CCC[C@@H]1O	5031341	QOYBYXKCKQUFQO-QYNIQEEDSA-N	130.187	0.528	0	40	ACAB	
O=c1[nH]c2ccccc2oc1=O	5425563	MNDKNFRJYMSGTH-UHFFFAOYSA-N	163.132	0.481	0	40	ACAB	in-vitro
CSc1nc(O)c2c(n1)NC(=O)C2	16939869	GAYIRLQQBAYKGG-UHFFFAOYSA-N	197.219	0.399	0	40	ACAB	
Nc1cc2[nH]ccc2c(=O)[nH]1	17126043	SVLJCVIOWYHDGS-UHFFFAOYSA-N	149.153	0.438	0	40	ACAB	
Oc1ccc2nncn2c1	18555646	PASKHTGTPULKCZ-UHFFFAOYSA-N	135.126	0.435	0	40	ACAB	
CN1CCN(CC2(O)CCCC2)CC1	19727562	AECDWZXMZQJLMB-UHFFFAOYSA-N	198.310	0.539	0	40	ACAB	
CC(C)(C)c1noc(CO)n1	36757702	QXMAPZPDOWOHKD-UHFFFAOYSA-N	156.185	0.859	0	40	ACAB	in-vitro
NCc1ccc(O)c(F)c1	36887037	IYXYEJVZFHQIHQ-UHFFFAOYSA-N	141.145	0.990	0	40	ACAB	in-vitro
C[C@H]1CC[C@]1(N)C(=O)O	38880255	OZUDURPARMOLKB-UJURSFKZSA-N	129.159	0.198	0	40	ACAB	
COCC[C@H](C)[C@H](N)C(=O)O	39058250	AXAQUNNCDQSVFG-WDSKDSINSA-N	161.201	0.071	0	40	ACAB	
CC(=O)[C@H]1CCOC1	39067278	HJYVFFLYCSUEOE-LURJTMIESA-N	114.144	0.612	0	40	ACAB	in-vitro
CC(C)[C@]12C[C@H]1C(=O)NC2=O	39103196	NYBCAASYDQOKAL-YLWLKBPMSA-N	153.181	0.305	0	40	ACAB	
COCCC(C)(C)N	45020075	UOTJBZGEOWJGED-UHFFFAOYSA-N	117.192	0.760	0	40	ACAB	in-vitro
CC(C)(C)[C@](N)(CC(=O)O)C(=O)O	64219510	XSVHYBLSOONGPW-QMMMGPOBSA-N	189.211	0.289	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@H](N)C(C)C	72208173	CJJHNJKBRHOINR-VXNVDRBHSA-N	172.272	0.742	0	40	ACAB	
O=C(O)[C@H]1CCNCC1(F)F	76594982	DSWSNADCSHIEOB-SCSAIBSYSA-N	165.139	0.316	0	40	ACAB	in-vitro
CSc1cnn(C)c1CN	82632249	NPUOVMZZGVDDOF-UHFFFAOYSA-N	157.242	0.601	0	40	ACAB	
CCCC[C@@H]1OC(=O)NC1=O	83406804	ZCXUOKHTQOCCRV-YFKPBYRVSA-N	157.169	0.812	0	40	ACAB	
Cc1n[nH]c(C)c1C(=O)NC1COC1	87196079	INQFIHVHPFXCEF-UHFFFAOYSA-N	195.222	0.155	0	40	ACAB	
Cc1csc(COCCN)n1	87391806	BKRWQGLXFOJULU-UHFFFAOYSA-N	172.253	0.927	0	40	ACAB	
Cn1ncc2ccc(=O)[nH]c21	95096541	HNJHSJSDXFLFGU-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	
CCONC(=O)NCc1cccnc1	95946698	BFBFRWMAJKUSSD-UHFFFAOYSA-N	195.222	0.832	0	40	ACAB	
Cc1nc(N)sc1S(C)(=O)=O	96532988	CEXFBTYVHVLIJW-UHFFFAOYSA-N	192.265	0.437	0	40	ACAB	
O=C1CN2[C@@H]3C[C@H](O)C[C@H]2C[C@@H]1C3	100054775	NEDMCWSHHDYQAJ-GJFBTZRYSA-N	181.235	0.173	0	40	ACAB	
CCOC(=O)[C@@H]1[C@H]2COCOC[C@H]21	100276878	OWIYPKUIIQGCMK-JIGDXULJSA-N	186.207	0.416	0	40	ACAB	
O=C(CO)[C@H]1C[C@@H]2C=C[C@@H]1C2	102949037	ZLNQXDOEGPAEBF-PRJMDXOYSA-N	152.193	0.760	0	40	ACAB	
CCCc1cn[nH]c(=O)c1	104481651	FXAXTEYYGLOLFX-UHFFFAOYSA-N	138.170	0.722	0	40	ACAB	
FC1C[C@H]2CNC[C@@H]2C1	107270042	JARJBXACNCCARV-WDSKDSINSA-N	129.178	0.954	0	40	ACAB	
CC(C)(C)S(=O)(=O)[C@@H]1CCNC1	200390674	LIKMCYHXZQPPRR-SSDOTTSWSA-N	191.296	0.562	0	40	ACAB	
OC[C@H]1C[C@@]12CCCNC2	215153328	MUZPBBXMRVAAOW-HTQZYQBOSA-N	141.214	0.368	0	40	ACAB	
NCC[C@@H](n1ccnn1)C(F)(F)F	225806108	PQNIGXBQPRHRSE-RXMQYKEDSA-N	194.160	0.730	0	40	ACAB	
Cn1cc(Cl)nc1C=O	238545444	RDBCYWCKTDGNLO-UHFFFAOYSA-N	144.561	0.886	0	40	ACAB	
CCn1ncc(C(=O)N(C)C)c1N	257998518	YVFVNHCJTZVMTL-UHFFFAOYSA-N	182.227	0.187	0	40	ACAB	
N[C@@H](Cc1ccccc1)C1(O)COC1	575624120	INOSOYZQWITNOK-JTQLQIEISA-N	193.246	0.318	0	40	ACAB	
CN(c1ncc(F)cn1)[C@H]1CC[C@@H]1O	585298580	XMRXFYPFWLNYDK-YUMQZZPRSA-N	197.213	0.575	0	40	ACAB	
O=C(O)C[C@@H]1CCOC2(COC2)C1	953109462	YRECXTMUVQLIHY-ZETCQYMHSA-N	186.207	0.657	0	40	ACAB	
CCOC(=O)c1nnc(C)c(C)n1	1604582	MDTJEVIGLPQGBF-UHFFFAOYSA-N	181.195	0.665	0	40	ACAB	
COP(=O)(CCC(=O)O)OC	2507495	UCJRQUJJIIBKCI-UHFFFAOYSA-N	182.112	0.947	0	40	ACAB	
Cn1cc(Cn2ccc(N)n2)cn1	2578486	VKIXJJPTWBTTEZ-UHFFFAOYSA-N	177.211	0.247	0	40	ACAB	
COC(=O)[C@]1(C)CC[C@@H](C)C(=O)O1	4720677	NHAQTKQIRLGWEQ-MUWHJKNJSA-N	186.207	0.891	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2C[C@@H](O)[C@@H]1C2	5185663	CDWUOMPODCPJRS-BNHYGAARSA-N	156.181	0.478	0	40	ACAB	
N[C@@H](CNc1ccc(O)cc1)C(=O)O	5933406	KTNPVPWRISZNFI-QMMMGPOBSA-N	196.206	0.216	0	40	ACAB	
C/C(Nc1nc[nH]n1)=C1/CCOC1=O	6667242	GXGGSTNHRHFBMC-AATRIKPKSA-N	194.194	0.438	0	40	ACAB	
CC(=O)c1cnc(S)nc1O	12336658	DIJACDRUUFIGOD-UHFFFAOYSA-N	170.193	0.674	0	40	ACAB	
NCCCNC[C@H]1CCCO1	19736908	FRHMZKCHHVUGRD-MRVPVSSYSA-N	158.245	0.104	0	40	ACAB	
CC(C)c1nnc(N2CCNCC2)o1	20270614	IQGYCJGHHHJXEF-UHFFFAOYSA-N	196.254	0.603	0	40	ACAB	
CC(C)[C@@H](N)[C@@H](O)C(F)(F)F	20285500	CXXBVHOIDJALEU-RFZPGFLSSA-N	171.162	0.893	0	40	ACAB	
C[C@H]1CC(=O)Nc2c1c(N)nn2C	26422036	MNZHDVAYXOUTSB-BYPYZUCNSA-N	180.211	0.448	0	40	ACAB	
O[C@H]1c2ccccc2[C@H](O)C[C@H]1O	31515352	JZINUBOCUVPLGH-BBBLOLIVSA-N	180.203	0.518	0	40	ACAB	biogenic,in-vitro
CC(=O)N(CCCN)C(C)C	32628154	QJCNMBQEDHBGSQ-UHFFFAOYSA-N	158.245	0.592	0	40	ACAB	
CC(=O)OC[C@@H]1CCCC1=O	34316337	OACYHGIVQXLNCM-ZETCQYMHSA-N	156.181	0.919	0	40	ACAB	
CON(C)C(=O)c1cnc(C)cn1	40161779	AIMBLZOIDRTDIS-UHFFFAOYSA-N	181.195	0.418	0	40	ACAB	
COC(=O)c1cnc2c(c1)CCNC2	51951673	RWKGYDMSJZUVNO-UHFFFAOYSA-N	192.218	0.514	0	40	ACAB	
CNC[C@@H]1C[C@H]1c1cnn(C)c1	54588972	SXSPLKOBKLARME-IONNQARKSA-N	165.240	0.743	0	40	ACAB	
Cc1csc2ncc(C(N)=O)n12	71405326	QNCWQDIOUZXPEF-UHFFFAOYSA-N	181.220	0.803	0	40	ACAB	
N[C@H]1CCC2(C1)OCCO2	71488817	FTUCRLHGAZBPBK-LURJTMIESA-N	143.186	0.241	0	40	ACAB	in-vitro
Cc1nc(N)ccc1[C@@H](C)N	72224128	FFRFVZUHCWSBLZ-RXMQYKEDSA-N	151.213	0.992	0	40	ACAB	
Cc1nnc2n1CC[C@H](C(=O)O)C2	74302697	NVXKUOKJAWJENR-LURJTMIESA-N	181.195	0.234	0	40	ACAB	
CO[C@@H]1CCCN(CC(=O)O)C1	79390452	AUOYFSPNDUPIBC-SSDOTTSWSA-N	173.212	0.182	0	40	ACAB	
CN(C1CC1)[C@@H]1CCN(CCO)C1	79418529	NSQBOVWGYQYVNP-SNVBAGLBSA-N	184.283	0.147	0	40	ACAB	
CC(=O)N(C[C@H]1CCNC1)C1CC1	79438203	RUZCWCBAGCCLHT-VIFPVBQESA-N	182.267	0.607	0	40	ACAB	
Cc1ccc([C@@H]2CN(C)C[C@@H]2N)o1	82396430	AKEHHWOHPGUYOD-BDAKNGLRSA-N	180.251	0.944	0	40	ACAB	
CC(=O)NCc1c[nH]cn1	84081542	QWEBLZQYODTPMN-UHFFFAOYSA-N	139.158	0.046	0	40	ACAB	
CP1(=O)CCNCC1	104691555	UHFYKYIWDOJNDR-UHFFFAOYSA-N	133.131	0.583	0	40	ACAB	
O[C@@H]1CCC[C@H]2CNC[C@@H]12	104694028	KYHMFVRVHASKGM-XLPZGREQSA-N	141.214	0.367	0	40	ACAB	
CCOC(=O)c1cncnc1C=O	196576490	MFQJSMUNOCAQIF-UHFFFAOYSA-N	180.163	0.466	0	40	ACAB	
CC1(C)C[C@H]1C(=O)NC1COC1	232919574	BDUVQQVFVOKHBO-ZETCQYMHSA-N	169.224	0.548	0	40	ACAB	
CCn1nc(O)c(N)c(Cl)c1=O	242463650	DGMDYYJHAGJTAS-UHFFFAOYSA-N	189.602	0.204	0	40	ACAB	
C[C@@H]1OB(B2O[C@H](C)[C@@H](C)O2)O[C@H]1C	250660917	PXOIZSANKBSZEY-ODANAHCNSA-N	197.836	0.689	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@]1(C)c1ccccc1	256049971	CCRWKFVXJOUDMZ-KOLCDFICSA-N	190.246	0.701	0	40	ACAB	
COc1ncc(S)cn1	307441291	ZJUCJFRMQOTLFY-UHFFFAOYSA-N	142.183	0.774	0	40	ACAB	
C[n+]1ccccc1C(=O)O	565313	BRTLKRNVNFIOPJ-UHFFFAOYSA-O	138.146	0.209	0	40	ACAB	in-vitro
O=C1NC[C@@H]2CCCC[C@H]12	1577924	JKYNCKNIVHDOKU-BQBZGAKWSA-N	139.198	0.923	0	40	ACAB	
CNc1nc2c(NC)ncnc2[nH]1	1622168	CIZICCWFZJJHKP-UHFFFAOYSA-N	178.199	0.436	0	40	ACAB	
CCNc1ncnc2c1nnn2CC	1671940	NDVNHAJMXQWLSL-UHFFFAOYSA-N	192.226	0.673	0	40	ACAB	
NC(=O)NCC(F)(F)F	1697378	KBHCMKXZLFVXRD-UHFFFAOYSA-N	142.080	0.217	0	40	ACAB	in-vitro
O=C(O)C[C@@H](O)CCCCCO	2028413	CXNXZUZCPHKUPN-ZETCQYMHSA-N	176.212	0.375	0	40	ACAB	
C[C@@H]1CC[C@H](O)[C@H](O)C1	4803799	GAASGTOOMWIDNB-DSYKOEDSSA-N	130.187	0.528	0	40	ACAB	
CCn1c(CO)[n+](C)c2ccccc21	5657594	GYCYSWYIXZTNOK-UHFFFAOYSA-N	191.254	0.978	0	40	ACAB	
C/C=C\[C@@H]1OC[C@H](COC(C)=O)O1	8616187	JDEAAVYNHCBLRU-HNRDENNGSA-N	186.207	0.867	0	40	ACAB	
NC(=O)[C@@H]1Cc2ccccc2N1	11920041	ATEDHUGCKSZDCP-QMMMGPOBSA-N	162.192	0.509	0	40	ACAB	in-vitro
CC(=O)c1c(C)nc(C)[nH]c1=O	12505737	NOESQMJKIYDIFQ-UHFFFAOYSA-N	166.180	0.589	0	40	ACAB	in-vitro
CC(C)C[C@H](C)NN	19273005	UNJASMJCUINBIS-LURJTMIESA-N	116.208	0.884	0	40	ACAB	
c1cnc(NC2CCNCC2)cn1	19477730	SSBUPTKVIRFMMT-UHFFFAOYSA-N	178.239	0.641	0	40	ACAB	
C[C@@H]1CCN[C@@H]1C(=O)O	26506976	CNPSFBUUYIVHAP-UHNVWZDZSA-N	129.159	0.069	0	40	ACAB	in-vitro
O=Cc1cncc(C=O)c1	26522414	KFISEQOLPGMMBB-UHFFFAOYSA-N	135.122	0.707	0	40	ACAB	
CCN1C[C@@H]2CC[C@H](C1)C2O	32629104	PBLYVRJHLOJQKB-JVHMLUBASA-N	155.241	0.709	0	40	ACAB	
CN1CCC(NCC(C)(C)O)CC1	37692297	WITAVWZJMQOHRU-UHFFFAOYSA-N	186.299	0.441	0	40	ACAB	
CC1(C)C[C@@](C)(N)C(=O)O1	39072786	PSNZNUVVVCXRNM-SSDOTTSWSA-N	143.186	0.429	0	40	ACAB	
CCONC(C)=O	39391843	MFSUKOCGNJOMDD-UHFFFAOYSA-N	103.121	0.074	0	40	ACAB	
CC[C@@H](N)c1nnc[nH]1	42041085	JVRJGKGIUIZPDE-SCSAIBSYSA-N	126.163	0.215	0	40	ACAB	in-vitro
CCN(CC)C[C@]1(O)CCCNC1	43214548	DYPYOAUKKADYTP-JTQLQIEISA-N	186.299	0.443	0	40	ACAB	
CC(C)Oc1cncc(C(=O)O)n1	44548446	QWPWKSUQHVINHP-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	
O=C(CCn1cncn1)NCC1CC1	48361441	VCYZTQYSCUFHRQ-UHFFFAOYSA-N	194.238	0.194	0	40	ACAB	
Cc1nc([C@@H]2CCCNC2)n(C)n1	54499385	YAWHVZRTIMMNAK-MRVPVSSYSA-N	180.255	0.591	0	40	ACAB	
COC[C@H](C)Oc1cc(N)[nH]n1	85224174	AMARPLDTYHEUNQ-YFKPBYRVSA-N	171.200	0.406	0	40	ACAB	
CNC(=O)[C@]12CC[C@H](C1)C(C)(C)[C@H]2O	85385563	ZAAFBPZHGNHDTO-SOCHQFKDSA-N	197.278	0.920	0	40	ACAB	
COC(=O)[C@@H]1CCC2(CCNCC2)O1	95743313	NCSRJGIZUGMRQE-QMMMGPOBSA-N	199.250	0.461	0	40	ACAB	
N[C@@H]1CCC12CCOCC2	95835800	DJZUXFDAFKPNFI-SSDOTTSWSA-N	141.214	0.904	0	40	ACAB	
CCS(=O)(=O)[C@H](C)[C@H](N)C1CC1	96524856	GSHQCQRMKTXRHS-SVRRBLITSA-N	191.296	0.547	0	40	ACAB	
O=C1CC[C@H]2CC(=O)[C@@H]1C2	196367938	ULKIHERAAUHXMJ-PHDIDXHHSA-N	138.166	0.945	0	40	ACAB	
COC(=O)[C@@]1(N)CC[C@@H]1C(C)C	242495753	GPHYJXYHCLYUCD-VXNVDRBHSA-N	171.240	0.923	0	40	ACAB	
C[C@H]1C[C@](N)(C(=O)O)C[C@@H](C)N1C	242538700	JCMXBRFASQJWQK-QMSLJYSESA-N	186.255	0.271	0	40	ACAB	
C[C@H](O)[C@@H]1[C@H](C)N[C@H](C(=O)O)[C@@H]1C	242592428	OUGUROIBXKNTGI-LQOSVEJXSA-N	187.239	0.064	0	40	ACAB	
COC[C@@]12CCCO[C@@H]1CCNC2	306140552	UXDGIZOREMFYIQ-ZJUUUORDSA-N	185.267	0.792	0	40	ACAB	
O[C@@H]1CC[C@@H]1NC1CC1	575538385	QVCWGVTWULWYDO-NKWVEPMBSA-N	127.187	0.262	0	40	ACAB	
Cc1nn(CC2CCC2)c(=O)n1C	585652008	VHSOKQFCNHCTKV-UHFFFAOYSA-N	181.239	0.690	0	40	ACAB	
CC[C@H](CO)NCc1cccn1C	360296	FFCNPHFRGAZNGS-SECBINFHSA-N	182.267	0.886	0	40	ACAB	
CCNC(=O)[C@H](CC)CO	2044008	IKTUKSDLIJOHCG-ZCFIWIBFSA-N	145.202	0.141	0	40	ACAB	
COC(=O)N1C=CCC1	3846724	SWCRVYZJNHPQPS-UHFFFAOYSA-N	127.143	0.972	0	40	ACAB	
Nc1ccc2ncc(=O)[nH]c2c1	4344021	ZERSLZUCVCYGJX-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
Nc1cc(O)ccc1O	4655223	SBXKRBZKPQBLOD-UHFFFAOYSA-N	125.127	0.680	0	40	ACAB	in-vitro
CCC[C@@H]1CC(=O)N[C@@H]1C(=O)O	4897362	HPLGGNOOIMRCEL-VDTYLAMSSA-N	171.196	0.376	0	40	ACAB	
CO[C@H]1CCCC[C@H]1[C@H](N)C(=O)O	5464005	IEXKLDGSEOHRLK-CSMHCCOUSA-N	187.239	0.604	0	40	ACAB	
CC[C@H]1C[C@]1(N)C(=O)O	5954507	RLHIWMRQDUCBDO-UJURSFKZSA-N	129.159	0.198	0	40	ACAB	in-vitro
C[C@H]1C=CC[C@H](C(=O)O)[C@@H]1C(=O)O	6037316	ZPRXNOLDOXHXIQ-LYFYHCNISA-N	184.191	0.984	0	40	ACAB	
CC(=O)N[C@@H](C)C(C)(C)O	6425753	FQLQIZDLBHPWGH-YFKPBYRVSA-N	145.202	0.282	0	40	ACAB	
COC(=O)C(C)(C)OC	14491396	AKWHOGIYEOZALP-UHFFFAOYSA-N	132.159	0.584	0	40	ACAB	in-vitro
Cc1cccc(-c2n[nH]c(N)n2)n1	19397639	IPWZWBDTLMLQND-UHFFFAOYSA-N	175.195	0.757	0	40	ACAB	in-vitro
CCNC(=O)[C@@H](N)CC(C)C	19426329	ODAKRYUDLXZGCT-ZETCQYMHSA-N	158.245	0.496	0	40	ACAB	in-vitro
NCC(=O)Nc1cc(F)cc(F)c1	19519038	DRGLCBHISCZNEV-UHFFFAOYSA-N	186.161	0.862	0	40	ACAB	
NCCCCCCCN1CCNCC1	22462566	HKZRWXSXELSCFG-UHFFFAOYSA-N	199.342	0.801	0	40	ACAB	
O=c1[nH]ncc2cccnc12	24601092	SFNYPXFZPRSDTB-UHFFFAOYSA-N	147.137	0.318	0	40	ACAB	in-vitro
Nc1cccc(CCC(=O)O)n1	26895904	XKQBEHMIZQGWEC-UHFFFAOYSA-N	166.180	0.681	0	40	ACAB	
NCc1cnccc1N	35570038	XCQPJSGTODTGRN-UHFFFAOYSA-N	123.159	0.123	0	40	ACAB	in-vitro
O=C1CCc2[nH]ncc21	38701049	FBAMWFMIJZIVKS-UHFFFAOYSA-N	122.127	0.539	0	40	ACAB	in-vitro
Nc1nc2cc(CO)ccc2[nH]1	39335000	HXSBQFFQWWHYRZ-UHFFFAOYSA-N	163.180	0.637	0	40	ACAB	
FCCOCC1CCNCC1	42775865	QXZWBRWMTBCBAA-UHFFFAOYSA-N	161.220	0.972	0	40	ACAB	
Nc1cc(CSCCO)ccn1	52756436	CCHXWGBRUKHJKA-UHFFFAOYSA-N	184.264	0.889	0	40	ACAB	
CCOCCNCc1cncnc1	54767281	ALYAKCZXWQXLEK-UHFFFAOYSA-N	181.239	0.603	0	40	ACAB	
COC(OC)c1nnc2n1CCC2	72206969	KBLRNPKCYWNKPG-UHFFFAOYSA-N	183.211	0.516	0	40	ACAB	
CNCc1ccnn1CC(F)F	72209733	UUIDBANQLJVLQA-UHFFFAOYSA-N	175.182	0.868	0	40	ACAB	
Cc1cc(=O)[nH]cc1CO	72223751	HTQONTJLTQBKGU-UHFFFAOYSA-N	139.154	0.176	0	40	ACAB	
CCCn1nnnc1Br	72226927	PXADHFJRGNHFAJ-UHFFFAOYSA-N	191.032	0.846	0	40	ACAB	
Cc1cnc(N)nc1C1CCNCC1	72344133	FVJKAVGTTZFJMZ-UHFFFAOYSA-N	192.266	0.834	0	40	ACAB	
CN(C[C@H]1CCCN1CCN)C1CC1	79419040	HLWJDXZLQOARFC-LLVKDONJSA-N	197.326	0.504	0	40	ACAB	
Cc1n[nH]cc1F	79515188	OFPLNBAFXLMBEM-UHFFFAOYSA-N	100.096	0.857	0	40	ACAB	
NCc1cccc(-n2ccnn2)c1	82655562	UOOSRLZFDDWXBL-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
Nc1nc(Br)c[nH]1	84193844	VHKWREJUEXNWAE-UHFFFAOYSA-N	161.990	0.754	0	40	ACAB	
CC(C)(C)C(=O)N[C@@]1(O)C=CC=NC1	90615707	CXMHEVZZDAQLHA-SNVBAGLBSA-N	196.250	0.478	0	40	ACAB	
C[C@H]1CCN(CCN)C[C@@H]1C	98095708	XNFAUIBXZFTKBP-IUCAKERBSA-N	156.273	0.923	0	40	ACAB	in-vitro
CC(=O)CC(=O)c1cnn(C)c1	100652746	WLMQLKWTLRJQNB-UHFFFAOYSA-N	166.180	0.582	0	40	ACAB	in-vitro
Oc1ccnc(-c2cn[nH]c2)n1	103636053	ROPHZPVPCZTZTK-UHFFFAOYSA-N	162.152	0.572	0	40	ACAB	
CN(Cl)C(=O)O	116884550	MWERIUZLIUOHEC-UHFFFAOYSA-N	109.512	0.750	0	40	ACAB	
NC[C@@H]1[C@@H]2CCOC[C@@H]21	242701434	WDONDCVYDPRSRT-XVMARJQXSA-N	127.187	0.228	0	40	ACAB	
C[C@]1(CF)CCN1	257831007	JWBBAVZREINZDR-RXMQYKEDSA-N	103.140	0.708	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](N)[C@H]21	257874960	QYWHMAGYAFGLJH-CSMHCCOUSA-N	198.266	0.953	0	40	ACAB	
C[C@H](O)CNC1CSC1	306887993	VITMYXWOTRRJMR-YFKPBYRVSA-N	147.243	0.072	0	40	ACAB	
Cc1cncc(N[C@@H]2CC[C@H]2O)n1	307391671	WTRDYLZIBNDESX-HTQZYQBOSA-N	179.223	0.720	0	40	ACAB	
NC12CC(CF)(C1)C2	329780362	MRYXUZRHDSBRSK-UHFFFAOYSA-N	115.151	0.837	0	40	ACAB	
CO[C@@H]1CCO[C@@]2(CCNC2)C1	409426634	CSLHKJHODQRYOL-BDAKNGLRSA-N	171.240	0.544	0	40	ACAB	
CN[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	585263563	PVHWXTOQEGPWHB-IWSPIJDZSA-N	181.239	0.167	0	40	ACAB	
Cc1nnc(N(C)[C@H]2CC[C@@H]2O)s1	585297524	GAVMITGVROTGLY-BQBZGAKWSA-N	199.279	0.806	0	40	ACAB	
Cc1cc2cc(C)nn2c(N)n1	38197	ZVTDMBPKEIREKB-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
Cn1cncc(Br)c1=O	343402	XESUZSMJHLRVDK-UHFFFAOYSA-N	189.012	0.543	0	40	ACAB	in-vitro
CC[C@@H](C)C(=N)N	2547500	VEXJSFASSDRQRD-SCSAIBSYSA-N	100.165	0.968	0	40	ACAB	in-vitro
CCNCC(=O)NCc1cccs1	2650168	PMRZUTXHMBRECL-UHFFFAOYSA-N	198.291	0.974	0	40	ACAB	in-vitro
OC[C@@H](O)Cc1ccccc1	3581280	JHWQMXKQJVAWKI-VIFPVBQESA-N	152.193	0.582	0	40	ACAB	in-vivo
OCCOCCN1CCCCC1	5375444	YVMNPPASXPOPIQ-UHFFFAOYSA-N	173.256	0.481	0	40	ACAB	
CC1=NN(C)C(=O)[C@@H]1C	5375619	CACWZFVIOGIBFP-SCSAIBSYSA-N	126.159	0.470	0	40	ACAB	
COC(=O)c1cn(C)nc1C	12395642	XKJFZAQHRQDNIF-UHFFFAOYSA-N	154.169	0.515	0	40	ACAB	
OCCc1cc([C@H]2CCNC2)no1	19686669	SFAODANWSYOKCJ-ZETCQYMHSA-N	182.223	0.286	0	40	ACAB	
Cc1cc(CN2CCCNCC2)no1	20253473	GJJDFSWVMGWFQG-UHFFFAOYSA-N	195.266	0.778	0	40	ACAB	
COc1ncccc1CCN	20445838	JFIYZBGQBGXCAA-UHFFFAOYSA-N	152.197	0.591	0	40	ACAB	in-vitro
COC(=O)[C@H](C)NC[C@@H]1CCCO1	22123029	DEISGJZWVOGAGZ-YUMQZZPRSA-N	187.239	0.317	0	40	ACAB	
CCOC(=O)[C@@H](N)CSC(C)=O	33961645	ZWHMJCUATABWOE-LURJTMIESA-N	191.252	0.157	0	40	ACAB	
CCOC(=O)Cc1nnc(S)[nH]1	34338882	PXOFTWCQYHLJBY-UHFFFAOYSA-N	187.224	0.199	0	40	ACAB	
Cn1nccc1-c1nnc(N)o1	36657655	NSDYZEMIJHVYLH-UHFFFAOYSA-N	165.156	0.052	0	40	ACAB	in-vitro
CCNc1nccc(OC)n1	40449138	VGTGNIMQQPPLIU-UHFFFAOYSA-N	153.185	0.917	0	40	ACAB	
O=C1CSC2(CCOCC2)N1	43827762	GDGABQIOYWTEIA-UHFFFAOYSA-N	173.237	0.356	0	40	ACAB	
C=CC(=O)NCc1cc(C)no1	44995198	IJHMPKDCNDRFCT-UHFFFAOYSA-N	166.180	0.785	0	40	ACAB	
C1CCN(CCO[C@H]2CCNC2)C1	51782037	AMYRMEVIRVFPMK-JTQLQIEISA-N	184.283	0.461	0	40	ACAB	in-vitro
O=C(O)CCc1nc2cnccc2[nH]1	70801288	BFWIIULHXIRTDK-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	
CNC(=O)C[C@H](C)[C@@H]1CCCNC1	72208232	QNRNVQQUCCKWHO-DTWKUNHWSA-N	184.283	0.758	0	40	ACAB	
CC(C)[C@H](N)[C@]1(O)CCOC1	74341991	TVHKYDKRDQAZAT-YUMQZZPRSA-N	159.229	0.121	0	40	ACAB	
C[C@@H]1CNC[C@@H](C(F)(F)F)O1	75767006	BPVZRPRBZRIGRK-UHNVWZDZSA-N	169.146	0.926	0	40	ACAB	in-vitro
Nc1noc(-c2ccco2)n1	82539281	ANLUPWJFEWKAJU-UHFFFAOYSA-N	151.125	0.912	0	40	ACAB	in-vitro
CC[C@@H]1[C@H](C(=O)O)CC(=O)N1C	84332018	FHZIMOUKTTYWFV-PHDIDXHHSA-N	171.196	0.328	0	40	ACAB	
C1CC1CN1CC[C@H]2CNC[C@@H]2C1	96249173	KXNQMMJUPRUUGC-WDEREUQCSA-N	180.295	0.938	0	40	ACAB	
COCOCOCOCOCOC	98181708	VBVRQNRIUBCFDL-UHFFFAOYSA-N	196.199	0.133	0	40	ACAB	
CCCC[C@@](C)(N)CO	104527008	KIOCABJEBRVQNM-SSDOTTSWSA-N	131.219	0.886	0	40	ACAB	
Cn1nnc2c(C(=O)O)cccc21	107125682	DHDDLIPBWYSFLR-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](C(F)(F)F)N1	215490852	OWASQPWJUSXWDO-UHNVWZDZSA-N	197.156	0.842	0	40	ACAB	
CCN[C@@H]1CC[C@H](C(=O)O)C1	217903241	IHNBQQTXVXVIGW-NKWVEPMBSA-N	157.213	0.849	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CC[C@H]1[C@H]2O	256052500	NNXNOKXRKIHVNX-JWXFUTCRSA-N	156.181	0.478	0	40	ACAB	
Cc1nccn1[C@@H]1COC[C@@H]1O	307065549	RWRPTVDSEVXCAX-SFYZADRCSA-N	168.196	0.124	0	40	ACAB	
O=C1CCOCC1(F)F	616567964	OIDITBOXARRRBO-UHFFFAOYSA-N	136.097	0.611	0	40	ACAB	
CC(C)Oc1cncnc1O	685936443	XYDDFFYXWDRCTB-UHFFFAOYSA-N	154.169	0.969	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H]1CNC1CC1	685936983	GXHLJBGBTPCMJR-CBAPKCEASA-N	183.251	0.938	0	40	ACAB	
CCCNC(=O)c1cn(CC)nc1N	1548919190	JKGGWFRLEBLQLQ-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	
COC(=O)[C@H](C)C[C@H]1COCCO1	506193	INXLNBHGYINLOG-SFYZADRCSA-N	188.223	0.601	0	40	ACAB	
CCOC(=O)c1nc(C)[nH]c1N	1235193	VVSXLQGOMPVZPR-UHFFFAOYSA-N	169.184	0.477	0	40	ACAB	in-vitro
CCCOC(=O)CC(=O)OCC	1694434	OLGXVKQPZBFKBA-UHFFFAOYSA-N	174.196	0.893	0	40	ACAB	
O=c1[nH]c2c(c(=O)[nH]1)CCCCCC2	1697291	SNASLQQEVFUVQC-UHFFFAOYSA-N	194.234	0.722	0	40	ACAB	
Cc1ncc2c[nH]nc2n1	18559666	DOMOUWJGODANHH-UHFFFAOYSA-N	134.142	0.661	0	40	ACAB	in-vitro
CC(=O)N[C@@H]1CCC[C@H](N)C1	19421954	KRARJZJDZKLDTA-JGVFFNPUSA-N	156.229	0.392	0	40	ACAB	
C[C@@H](N)c1nnco1	19676424	HQQXABTZXRCQIE-GSVOUGTGSA-N	113.120	0.089	0	40	ACAB	
CC(C)C[C@@H]1CC(=O)N=C(N)N1	20134745	CADOGKVSDSOXSO-ZCFIWIBFSA-N	169.228	0.236	0	40	ACAB	
C[C@H](O)[C@@H](O)/C=C/c1cccc(=O)o1	31166460	HAMNKHJHOZJTEE-PCAUVNBSSA-N	196.202	0.395	0	40	ACAB	biogenic,in-vitro
O=c1[nH]nc2c3ccccc3ncn12	34076111	ZIFGHZKQEPXMIQ-UHFFFAOYSA-N	186.174	0.571	0	40	ACAB	
OCC1(c2ccccc2)CNC1	34273427	BGORPCNZTLVDOY-UHFFFAOYSA-N	163.220	0.520	0	40	ACAB	
COCCCN[C@H](C)CC(=O)OC	35748877	ICZMNBTYQXNQEP-MRVPVSSYSA-N	189.255	0.564	0	40	ACAB	
COCCCNCc1ccnn1C	36901235	AMFWAGLGWCZNLU-UHFFFAOYSA-N	183.255	0.546	0	40	ACAB	
NS(=O)(=O)c1cccc(F)c1F	40231115	DWBWMAAYLWUXQK-UHFFFAOYSA-N	193.174	0.612	0	40	ACAB	in-vitro
Nc1cccn2cc(C(=O)O)nc12	40447988	OAJBBKUXYOZAPH-UHFFFAOYSA-N	177.163	0.615	0	40	ACAB	
OCc1ccnc(-n2cccn2)c1	40879450	OAHPRICBVQCCDB-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	in-vitro
CC(=O)CC1COC1	45028285	BDJGRLUDPHSZMT-UHFFFAOYSA-N	114.144	0.612	0	40	ACAB	in-vitro
Nc1ncnn1-c1cccc(F)c1	54404563	KRIIGALVKKBUGZ-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
CC1(C)CN[C@H](CO)CS1	62720126	KOOCQTAKBNHSTB-ZCFIWIBFSA-N	161.270	0.462	0	40	ACAB	
CCc1c(C)[nH]c(C(C)(C)N)nc1=O	70948602	DVVHNUYOGTZEAC-UHFFFAOYSA-N	195.266	0.835	0	40	ACAB	
C[C@H]1CC(N)C[C@H](C)N1	72206945	IKDRFLLJMCXTOB-WDSKDSINSA-N	128.219	0.474	0	40	ACAB	
Nc1cnn2ccc(C(=O)O)cc12	76601816	HIMBDTWHKHQIBC-UHFFFAOYSA-N	177.163	0.615	0	40	ACAB	
CC(=O)c1cncc(C(=O)O)c1	82404135	RQMHGAMGCAYIGM-UHFFFAOYSA-N	165.148	0.982	0	40	ACAB	
C[C@@H](CCO)[C@@H](C)N	84377700	ARPFQJSOTZIOMN-NTSWFWBYSA-N	117.192	0.352	0	40	ACAB	
CN[C@H](C)C(F)F	87687442	ZIUSYMCNVQDNQK-GSVOUGTGSA-N	109.119	0.859	0	40	ACAB	
Sc1nnc2cnccn12	87780687	OROXSQVHXCYYMR-UHFFFAOYSA-N	152.182	0.413	0	40	ACAB	
N[C@@H]1CCO[C@]2(C1)CN1CCC2CC1	96510426	JLJZZJNTRIPWJN-GHMZBOCLSA-N	196.294	0.589	0	40	ACAB	
NCc1cn(C2CC2)ccc1=O	96529579	LLEQXRGYXYXTAG-UHFFFAOYSA-N	164.208	0.642	0	40	ACAB	
FC(F)(F)[C@H]1[C@@H]2OCCN[C@@H]21	100408867	XZVIYSKMCODTKK-WDCZJNDASA-N	167.130	0.536	0	40	ACAB	
F[C@@H]1CC[C@@H]2CNC[C@@H]21	101714202	PKNAKQWUHJAFLA-DSYKOEDSSA-N	129.178	0.954	0	40	ACAB	in-vitro
CCc1nc([C@H]2COCCN2)no1	159502020	CQXLOOPRZVDPQM-ZCFIWIBFSA-N	183.211	0.293	0	40	ACAB	
CN(C)CCN1CCN[C@@H]2CCC[C@H]21	218841732	JOQAZVHMACWVIE-GHMZBOCLSA-N	197.326	0.374	0	40	ACAB	
NC[C@@H]1[C@@H]2CN(CCF)C[C@@H]21	306137976	RLRYUSJKXCIFQC-RNLVFQAGSA-N	158.220	0.092	0	40	ACAB	
O=C(NC1CCC1)[C@@H]1CCOC1	306457491	AZJXGBHEQWKALY-SSDOTTSWSA-N	169.224	0.692	0	40	ACAB	
Cn1nc(COCC(F)F)cc1N	408716813	RFKZULIRYYWXCS-UHFFFAOYSA-N	191.181	0.784	0	40	ACAB	
CCOC(=O)c1nonc1NC(C)=O	51449	HPYQBSCEKLRZLZ-UHFFFAOYSA-N	199.166	0.205	0	40	ACAB	
COc1ccccc1[C@H](O)C(=O)O	403018	HNYBRPOTLDAYRG-QMMMGPOBSA-N	182.175	0.813	0	40	ACAB	
CC(=O)Nc1ccc(O)c(=O)cc1	1760623	DFWMIJWOCIQGSI-UHFFFAOYSA-N	179.175	0.711	0	40	ACAB	
CCOC(=O)C[C@H]1NC(=O)CS1	5722662	CWVMIVXNCWYTHH-LURJTMIESA-N	189.236	0.129	0	40	ACAB	
Nc1nnnn1NCc1ccsc1	7601449	DVTXATXFMBEGQQ-UHFFFAOYSA-N	196.239	0.061	0	40	ACAB	
CC1=CS[C@@H]2NC(=O)NC(=O)[C@H]12	11919404	FKIVEMWRSUTCIR-NJGYIYPDSA-N	184.220	0.419	0	40	ACAB	
O=C(CO)c1ccc(O)cc1	13542648	KLAKIAVEMQMVBT-UHFFFAOYSA-N	152.149	0.567	0	40	ACAB	endogenous,in-man
O=c1[nH]cnc2c1CCCN2	17216448	YJIRCOHLVHBXAK-UHFFFAOYSA-N	151.169	0.128	0	40	ACAB	in-vitro
N[C@H]1N=CN=C2N=NC=C21	20230335	VAOHIJMLMILFFA-BYPYZUCNSA-N	135.130	0.061	0	40	ACAB	
N[C@@H]1CC(=O)N(C2CCCCC2)C1	20275017	KBEMXFCEFKMIBX-MRVPVSSYSA-N	182.267	0.879	0	40	ACAB	in-vitro
CNC(=O)[C@H](C)Oc1cccc(N)c1	20388305	BQJXWCMPBHCEIJ-ZETCQYMHSA-N	194.234	0.782	0	40	ACAB	
C1CN[C@H]2CCOC[C@H]2C1	24181084	OPSDHEWDTCRNPP-SFYZADRCSA-N	141.214	0.775	0	40	ACAB	in-vitro
NCC1(c2ccccc2)OCCO1	27746475	CGHSFFKOUVMMBR-UHFFFAOYSA-N	179.219	0.845	0	40	ACAB	
O=C1c2ccccc2[C@@H](O)N1CCO	34087746	CYMORAFDRLTUIL-SECBINFHSA-N	193.202	0.126	0	40	ACAB	
NC(=O)CCCCCCO	34414523	FBOYCYMZFCPELD-UHFFFAOYSA-N	145.202	0.415	0	40	ACAB	
NCCN(CC(F)F)C1CC1	41057015	PRNRYNCZCZGYLF-UHFFFAOYSA-N	164.199	0.675	0	40	ACAB	
CN[C@@H]1CCCN(c2cccnn2)C1	53205008	QLSDWIHANVSIEK-SECBINFHSA-N	192.266	0.665	0	40	ACAB	in-vitro
COCCNCc1cncs1	54769795	DXNSGFQKBOQPSB-UHFFFAOYSA-N	172.253	0.879	0	40	ACAB	in-vitro
O=C1CC[C@@H](C(F)F)N1	57218848	WGNSOJGVTADYSE-VKHMYHEASA-N	135.113	0.530	0	40	ACAB	
CC[C@@H]1C[C@H](N)CCO1	59622666	UXZVPCXTWGZXHH-RNFRBKRXSA-N	129.203	0.903	0	40	ACAB	in-vitro
Nc1ccc2c(c1)C1(CO2)OCCO1	65336662	RZPCLDXTCUJQPR-UHFFFAOYSA-N	193.202	0.861	0	40	ACAB	
Cc1cc(C(=O)N2CCOCC2)[nH]n1	67172726	ZBMOOUJVBOZOPS-UHFFFAOYSA-N	195.222	0.191	0	40	ACAB	
Cc1nc2ncnn2c(C)c1C(=O)O	72416984	FOBCJXXCKAGLEY-UHFFFAOYSA-N	192.178	0.439	0	40	ACAB	in-vitro
Cn1ccnc1C(=O)[C@H]1CCCN1	82529557	IHKUZQJOYBTWQK-SSDOTTSWSA-N	179.223	0.355	0	40	ACAB	
CC[C@H]1OCC[C@H]1C(=O)O	86245343	HFPFPHAYXNXEFW-PHDIDXHHSA-N	144.170	0.886	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1CC12CC(N)C2	91305664	ZVRMSBUBJVIMFM-KDIYEYIXSA-N	169.224	0.677	0	40	ACAB	
CN1CCCn2c1cc(Cl)nc2=O	95803810	MPUDGTHFRRRWFH-UHFFFAOYSA-N	199.641	0.737	0	40	ACAB	
CC(C)Oc1cc(CN)ncn1	98214006	DWTURWRVTCCMIS-UHFFFAOYSA-N	167.212	0.723	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@@]1(N)C2	100453489	XMSVKICKONKVNM-DSYKOEDSSA-N	126.203	0.215	0	40	ACAB	
O=c1[nH]nc(C(F)(F)F)n1C1CC1	117229145	BQDCBQFWZNGFAP-UHFFFAOYSA-N	193.128	0.925	0	40	ACAB	
N[C@@H]1CCNC[C@@H]1C(F)(F)F	211400910	GBIFNTCMJZGUTC-CRCLSJGQSA-N	168.162	0.486	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2CC(=O)[C@@H]1C2	215965199	XHNOTHJTHRGVSI-QYNIQEEDSA-N	168.192	0.775	0	40	ACAB	
C[C@H]1C[C@H](OCCF)CN1	217867195	HODNQNNGJWSAAB-BQBZGAKWSA-N	147.193	0.723	0	40	ACAB	
CC1(C)C(=O)N[C@]2(C(=O)O)CC[C@@H]1C2	225803264	IJPMOMKALGILHQ-LHLIQPBNSA-N	197.234	0.766	0	40	ACAB	
COC(=O)C1(CCO)CCC1	258627579	XIQKLUVNBPXBQK-UHFFFAOYSA-N	158.197	0.712	0	40	ACAB	
Cc1nsc(O[C@H]2CCN(C)C2)n1	585651132	ANMKFFPMIOTCOY-ZETCQYMHSA-N	199.279	0.929	0	40	ACAB	
Cn1cncc1CN1CC(F)(F)C1	1204381763	SZXJAYBXQLWBSI-UHFFFAOYSA-N	187.193	0.871	0	40	ACAB	
COC(=O)C[C](C)O	1560407659	ZYUJRJDZMLERCG-UHFFFAOYSA-N	117.124	0.474	0	40	ACAB	
O=C1C[C@@H](O)[C@H](Cc2ccccc2)N1	1584320	AFEUCARVKFDANA-VHSXEESVSA-N	191.230	0.479	0	40	ACAB	
O=C(NC1CC1)[C@@H]1CCCO1	5898495	QTZYBYCLJPKQFE-ZETCQYMHSA-N	155.197	0.444	0	40	ACAB	
CO[C@@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@@H]12	6031768	RNHBZJGMAYMLBE-WCTZXXKLSA-N	188.223	0.898	0	40	ACAB	
CCn1c(S)nnc1CC(=O)O	6605311	AKCYFBBMSYQYGJ-UHFFFAOYSA-N	187.224	0.214	0	40	ACAB	
COCCOCCOCCN(C)C	16163159	XHCGCZYMCPXITD-UHFFFAOYSA-N	191.271	0.228	0	40	ACAB	
C[C@H]1C[C@@H](C)NC(=O)N1	17020049	YTWZJNJZONMQCK-SYDPRGILSA-N	128.175	0.466	0	40	ACAB	
C[C@H]1CCCN(C(=O)[C@@H](C)N)C1	19475142	RHRGYSCEYCBJMG-JGVFFNPUSA-N	170.256	0.592	0	40	ACAB	
OC[C@@H]1CNCc2ccccc21	27517992	YQDVXSZMLVXACO-VIFPVBQESA-N	163.220	0.866	0	40	ACAB	
Cc1n[nH]c(=S)n1CC(=O)O	32099938	QSHGLOUULYCYOW-UHFFFAOYSA-N	173.197	0.334	0	40	ACAB	in-vitro
CN[C@](C)(C(=O)OC)c1ccncc1	37447912	HHFVMLQQGCEDOO-JTQLQIEISA-N	194.234	0.689	0	40	ACAB	biogenic
CCCNC(=O)[C@@H]1C[C@@H]1C(=O)O	37461259	MFJDMIIPBZYPEZ-RITPCOANSA-N	171.196	0.233	0	40	ACAB	
CC1=C(C(=O)O)CCO1	39319938	FFOIBOBGLQIZSB-UHFFFAOYSA-N	128.127	0.765	0	40	ACAB	
COC(=O)c1coc([C@H]2CCCN2)n1	40449183	FABYPAGJJIKGML-ZCFIWIBFSA-N	196.206	0.886	0	40	ACAB	
CC[C@H](C)[C@H](CO)NC	41050575	HMABCSLFCWFJQF-BQBZGAKWSA-N	131.219	0.613	0	40	ACAB	
COCCO[C@H]1CCC[C@@H]1O	44222537	DQOUFWPLWPEPLL-YUMQZZPRSA-N	160.213	0.563	0	40	ACAB	
CN[C@H](COC1CCC1)C(=O)OC	50521562	VUJOCLKIQUEXRN-MRVPVSSYSA-N	187.239	0.317	0	40	ACAB	biogenic
C[C@H]1CC(N)(C(=O)O)C[C@H](C)N1C	57354465	JCMXBRFASQJWQK-BQBZGAKWSA-N	186.255	0.271	0	40	ACAB	
CNc1ccc2c(c1)C(=O)NC2=O	62796610	QXEKSVJYGUPERB-UHFFFAOYSA-N	176.175	0.612	0	40	ACAB	
CN(C)[C@H]1CCCC[C@@H]1NCCO	79405833	BAALHHIHXVSXPP-UWVGGRQHSA-N	186.299	0.441	0	40	ACAB	
CC(C)(C(=O)O)n1ccnn1	82655489	YQDRXZIFLKBAJQ-UHFFFAOYSA-N	155.157	0.098	0	40	ACAB	
OCC1C[C@@H]2CC[C@H](C1)C2O	85385955	OVWQTJOCKIUIQX-VGKQMMLZSA-N	156.225	0.776	0	40	ACAB	
CC(C)c1nc([C@@H]2CNCCO2)no1	95348392	YKIMBMREHRVXEW-ZETCQYMHSA-N	197.238	0.854	0	40	ACAB	in-vitro
Cc1cnc(C)c(S(N)(=O)=O)c1	98175550	ZEUIDFLQVDOYGL-UHFFFAOYSA-N	186.236	0.346	0	40	ACAB	
O=C1OCC(O)=C1Br	100037835	ZQSNXNHYJXRNAE-UHFFFAOYSA-N	178.969	0.708	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@H]2C[C@H]1CC[C@@H]2O	100061022	FSQSHXLJRFYYMV-XUTVFYLZSA-N	170.208	0.868	0	40	ACAB	in-vitro
F[C@H]1C[C@H]2CN[C@H]1C2	100134342	XQNDDDROHWBTLA-SRQIZXRXSA-N	115.151	0.706	0	40	ACAB	
N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	100421496	JSYLGUSANAWARQ-YTLHQDLWSA-N	155.197	0.444	0	40	ACAB	in-vitro
O=C1OCC/C1=C/[C@@H]1CO1	104165922	GGDFWICLZVXAER-CWVDAHFDSA-N	140.138	0.259	0	40	ACAB	
CC12C3[C@H]4[C@H]5C(O)[C@H]([C@@H]34)[C@H]1[C@@H]52	104280775	QCRQAKPKBQFYMW-LVPSFSAVSA-N	148.205	0.735	0	40	ACAB	
CC1(C)CN[C@H]1C(=O)O	104697534	AWQHNYKQPOONLR-BYPYZUCNSA-N	129.159	0.069	0	40	ACAB	in-vitro
O=C(O)c1cnc(C2CCNCC2)o1	107252935	PEFQLZDVMWVVFG-UHFFFAOYSA-N	196.206	0.840	0	40	ACAB	
Cn1cc([N+](=O)[O-])c(Cl)cc1=O	117962225	XZWRKFDEXGMZJS-UHFFFAOYSA-N	188.570	0.947	0	40	ACAB	
CN(C(=O)[C@@H]1CC1(C)C)[C@H]1CCNC1	221286415	ASIHVYOLHPUGGV-IUCAKERBSA-N	196.294	0.853	0	40	ACAB	
Nc1nc(CN2CCCCC2)n[nH]1	225970479	AITXYISQJQBVCV-UHFFFAOYSA-N	181.243	0.373	0	40	ACAB	
CCn1ncc2c1[C@@H](COC)CNC2	306135792	PAZHICUJUXAYDN-SECBINFHSA-N	195.266	0.736	0	40	ACAB	
Cc1ccnc(N(C)[C@@H]2CC[C@H]2O)n1	585297388	CATAHGPIHANLJL-RKDXNWHRSA-N	193.250	0.745	0	40	ACAB	
Cn1ccnc(OC2CCC2)c1=O	585652780	WGNRQHANMGOXOH-UHFFFAOYSA-N	180.207	0.712	0	40	ACAB	
N[C@H]1COC[C@H](F)C1	585670017	YJXMUHPIQWNBSX-RFZPGFLSSA-N	119.139	0.072	0	40	ACAB	
CC1=NN(CCO)C(=O)[C@H](C)C1	634584995	TVERUNXYVNELGY-ZCFIWIBFSA-N	170.212	0.223	0	40	ACAB	
Cn1c(=O)n(C)c2c(Cl)nccc21	494533	WOFSPFGRTIWOOC-UHFFFAOYSA-N	197.625	0.925	0	40	ACAB	
CC(=O)NC1(C(=O)O)CCCC1	1848197	WMLJYVSRHSZWQY-UHFFFAOYSA-N	171.196	0.520	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](O)CN(C)C1	4343759	CBRMWULTQJIPNA-NKWVEPMBSA-N	129.203	0.319	0	40	ACAB	
CON(C)C(=O)[C@H]1CCCO1	6426035	GNVRFBMUQOGBRH-ZCFIWIBFSA-N	159.185	0.185	0	40	ACAB	in-vitro
CCc1nc2nc(C)c(N)c(O)n2n1	12413607	VWFYVIRMYRGPON-UHFFFAOYSA-N	193.210	0.283	0	40	ACAB	
Nc1ccc([C@H](N)CCO)cc1	12648153	SCFUGEWKEVDJDU-SECBINFHSA-N	166.224	0.651	0	40	ACAB	in-vitro
Cc1cnc(C)c(=O)[nH]1	14448314	IUNWZLUSFPXBIJ-UHFFFAOYSA-N	124.143	0.387	0	40	ACAB	
CN[C@H](C)c1cnn(C)c1	26545981	KFDNTYSILYMRBA-ZCFIWIBFSA-N	139.202	0.701	0	40	ACAB	
CC(=O)OCCC(=O)COC(C)=O	33823014	UNADEJREIUXXMI-UHFFFAOYSA-N	188.179	0.072	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H](C)CCN1	34574637	UVTHKRCWRWDFDF-BQBZGAKWSA-N	157.213	0.548	0	40	ACAB	
Cc1cc(N)cc(=O)o1	34621566	ARDXSWUPBSFGCA-UHFFFAOYSA-N	125.127	0.530	0	40	ACAB	in-vitro
CCNC(=O)N1CCC(O)CC1	35611977	KHDCRLYJCGWTEE-UHFFFAOYSA-N	172.228	0.173	0	40	ACAB	
O=C(O)CNCc1ccc(O)cc1	36723310	BUOQVRZPWJORPW-UHFFFAOYSA-N	181.191	0.566	0	40	ACAB	
NC[C@@H]1CCC[C@H]1N1CCOCC1	37156977	DDIJIFBJNGYVQA-VHSXEESVSA-N	184.283	0.446	0	40	ACAB	in-vitro
Cc1cc(N)ccc1C(N)=O	39048650	IYQCSEZUPXDMGS-UHFFFAOYSA-N	150.181	0.676	0	40	ACAB	in-vitro
C[S@](=O)c1ncccn1	39053630	LWMNQZSYAOWVPE-SECBINFHSA-N	142.183	0.214	0	40	ACAB	in-vitro
CC[C@H]1CN(C)C[C@H](O)O1	39058913	RWJXWCCWUUKXFX-NKWVEPMBSA-N	145.202	0.045	0	40	ACAB	
CN(C)c1cc(=O)n2ccccc2n1	39311044	IMEWNFMUUYKRSA-UHFFFAOYSA-N	189.218	0.761	0	40	ACAB	
Cc1nc2c(C)nn(C)c2c(=O)[nH]1	39613394	OZYRFKZCHSSRST-UHFFFAOYSA-N	178.195	0.273	0	40	ACAB	
CSCC(=O)NC[C@@H]1CCCO1	41363825	FUWAMSJMVPABKO-ZETCQYMHSA-N	189.280	0.645	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]1/C=C/C(N)=O	44261806	KXZHLPQPPVLJPN-HKFDCFJWSA-N	183.207	0.227	0	40	ACAB	
CC(C)CC[C@H](N)CO	44463874	JTQATQDZVQUMNK-ZETCQYMHSA-N	131.219	0.742	0	40	ACAB	
NC(=O)C12CCC(N)(CC1)CC2	59809994	WKLLIOQALNAHNH-UHFFFAOYSA-N	168.240	0.523	0	40	ACAB	
CN1CCC[C@]12CCNC2	64034354	ADMXMXNXEITSAX-MRVPVSSYSA-N	140.230	0.444	0	40	ACAB	
Cn1ccc(-c2cc(N)[nH]n2)c1	82522589	QHTYKGOGQIEJQL-UHFFFAOYSA-N	162.196	0.997	0	40	ACAB	
CC[C@H]1CC[C@@H](C(=O)O)N1	82839354	QUNIAINQNHRELE-WDSKDSINSA-N	143.186	0.602	0	40	ACAB	
COC[C@]1(C)CNCCO1	83471347	FSALVRVLCSTUBB-ZETCQYMHSA-N	145.202	0.011	0	40	ACAB	
CC(C)(C)OC(=O)NCC(=O)CO	84306258	ZWSWDSZTXMEGGC-UHFFFAOYSA-N	189.211	0.073	0	40	ACAB	
COC(=O)[C@@H]1O[C@@]12CCCOC2	84324209	LKJJHTZMACARLF-POYBYMJQSA-N	172.180	0.107	0	40	ACAB	
COC(=O)C[C@H](N)C1CCC1	87585528	BONKZIKOKDQSMB-ZETCQYMHSA-N	157.213	0.677	0	40	ACAB	
CC[C@H]1NC(=O)CC[C@@]12CCC(=O)N2	91305350	IUDAGGHPUIAEAU-GMSGAONNSA-N	196.250	0.324	0	40	ACAB	
N[C@@H]1COc2ccccc2C1=O	95397338	GQGXWCHTYSBDRU-SSDOTTSWSA-N	163.176	0.589	0	40	ACAB	in-vitro
Cn1ccccc1=N	100285714	SSDQZFNBHWFLIZ-UHFFFAOYSA-N	108.144	0.505	0	40	ACAB	
NCC1C[C@@H]2C[C@H]2C1	106562056	IVXUSTIZICCQBG-RNFRBKRXSA-N	111.188	0.991	0	40	ACAB	
COC(=O)C1CC(F)C1	107258617	DFHXRDVUAAMVAQ-UHFFFAOYSA-N	132.134	0.908	0	40	ACAB	
COC(=O)[C@@H]1C=CCC[C@@H]1C(=O)O	117879388	OAKAPFPXXUWHMV-NKWVEPMBSA-N	184.191	0.826	0	40	ACAB	
COC(=O)C12CCC(CC1)C(=O)N2	167036692	KVFFDMZQDNBPLW-UHFFFAOYSA-N	183.207	0.218	0	40	ACAB	
C1=C[C@H]2NC[C@@H]2C1	202769433	JVMATCACPSLCKZ-NTSWFWBYSA-N	95.145	0.534	0	40	ACAB	
O=C1CNc2ncnc(Cl)c2N1	217466898	OVLVTUVCSHLNGY-UHFFFAOYSA-N	184.586	0.494	0	40	ACAB	
C[C@H]1CCNC[C@@H]1C(=O)NC1CC1	217679365	SIVKZNSHOZHLHS-CBAPKCEASA-N	182.267	0.511	0	40	ACAB	
O=C(O)c1cnc2ccc(O)cn12	257834942	KUUIUOFBHXBSML-UHFFFAOYSA-N	178.147	0.738	0	40	ACAB	
CCOCCNC1CSC1	306563651	VVJTYCGTNLTEBY-UHFFFAOYSA-N	161.270	0.728	0	40	ACAB	
Cc1nccc(O[C@H]2CCN(C)C2)n1	585651916	IYFQCAZBHHDBEG-VIFPVBQESA-N	193.250	0.868	0	40	ACAB	
O=C1C[C@@H](COc2ccccn2)CN1	585655026	RPIIZHDWYMHUGO-MRVPVSSYSA-N	192.218	0.597	0	40	ACAB	
CC(C)(O)Cn1ccc(C(=O)O)n1	701937913	GAEFTUNRFYVBAB-UHFFFAOYSA-N	184.195	0.352	0	40	ACAB	
C[C@@H](F)[C@H](F)CN	1772820938	BXJVYUGZZIQHJR-QWWZWVQMSA-N	109.119	0.641	0	40	ACAB	
CCCCCc1cc(=O)[nH]c(=O)[nH]1	1674539	CPIVDBMTUAMXRD-UHFFFAOYSA-N	182.223	0.796	0	40	ACAB	
COc1ccc(CC(=O)C(=O)O)cc1	2379980	AOPNPZIOVIPWMF-UHFFFAOYSA-N	194.186	0.891	0	40	ACAB	
CCNC(=S)S	5650405	MIHRVCSSMAGKNH-UHFFFAOYSA-N	121.230	0.811	0	40	ACAB	
O=Cc1cnc2cnccn12	20446537	FTYAMGYSJHEZQA-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
NCCCCCCCO	21985700	KYJSXYQQYWMITG-UHFFFAOYSA-N	131.219	0.888	0	40	ACAB	
Nc1nnn2c1CCCC2	26047110	RPGBCBFXPNYJQU-UHFFFAOYSA-N	138.174	0.197	0	40	ACAB	
CC[C@H]1CNCC[C@@H]1O	26898702	JZCKXAOPAHWWOR-BQBZGAKWSA-N	129.203	0.367	0	40	ACAB	
CO/C=C\C(OC)OC	31318844	JGVSIZVWGGQMPY-PLNGDYQASA-N	132.159	0.765	0	40	ACAB	
O=C1CN(CC2CCCCC2)CCN1	32759305	DWYMGNRXQXNOQF-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	
CC(C)[C@@H](N)[C@@H](C)O	34195376	FIRTUOPMCHUEIX-PHDIDXHHSA-N	117.192	0.351	0	40	ACAB	
COC(=O)[C@H](C)CNC1CC1	35133566	QHAAIMCXBARGQQ-ZCFIWIBFSA-N	157.213	0.548	0	40	ACAB	in-vitro
CC[C@@H]1CNC[C@H](C)O1	36673144	JEIHFHDCQHZFAO-NKWVEPMBSA-N	129.203	0.773	0	40	ACAB	in-vitro
C=CC(=O)N[C@@H](C)CN1CCOCC1	37002693	FWEDDGSFMZIIEE-VIFPVBQESA-N	198.266	0.009	0	40	ACAB	
OCc1cn(CC(F)(F)F)nn1	52221667	ONXVNPHIMXPQMI-UHFFFAOYSA-N	181.117	0.333	0	40	ACAB	
Cc1ccnc(N2CC[C@@H](O)C2)n1	61859801	CUVDBTRUDYXDNK-MRVPVSSYSA-N	179.223	0.356	0	40	ACAB	
CNCc1ccc(OCC(=O)O)cc1	62716791	WVPBKJZKKGZNQA-UHFFFAOYSA-N	195.218	0.869	0	40	ACAB	
CCn1nccc1CC(=O)O	69023819	YKDDTYBFUMZEKR-UHFFFAOYSA-N	154.169	0.530	0	40	ACAB	
NCC[C@@H](CCO)C(F)(F)F	72207360	MXQHNVRDDZGFCO-YFKPBYRVSA-N	171.162	0.896	0	40	ACAB	
COC(=O)Cc1cnn2c1OCCC2	72226171	VFFZFRZOISPJLE-UHFFFAOYSA-N	196.206	0.381	0	40	ACAB	
Cn1cc(-c2ncc(C=O)cn2)cn1	74278096	XXJOOJMHYNJZRU-UHFFFAOYSA-N	188.190	0.690	0	40	ACAB	in-vitro
Cc1[nH]c(=O)c(C(=O)O)c2c1CCC2	82388393	BBQGDSOAFDYHAV-UHFFFAOYSA-N	193.202	0.870	0	40	ACAB	
O=C(O)c1cccc(-n2ccnn2)c1	82655700	NDILQXVACSSLIV-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
NC1(CC(=O)O)Cc2ccccc2C1	82762651	BUBBNTKAGQQNKW-UHFFFAOYSA-N	191.230	0.957	0	40	ACAB	in-vitro
Nc1ccc2c(c1)CCCS2(=O)=O	83253657	BYDYSIPKMMIJED-UHFFFAOYSA-N	197.259	0.989	0	40	ACAB	
O=C(O)c1ccc(=O)n2c1COCC2	83279905	LUNYVNCWKCKJGZ-UHFFFAOYSA-N	195.174	0.077	0	40	ACAB	
O=C1CCNC[C@@H]1CC1CC1	83324242	YZYUPDOJXCDGBS-QMMMGPOBSA-N	153.225	0.965	0	40	ACAB	
O=C(O)[C@@H]1CNc2ccnn2C1	84236655	RYXVVWSSTXSJBB-RXMQYKEDSA-N	167.168	0.009	0	40	ACAB	
COc1cc(N2CC[C@@H](N)C2)ncn1	85481282	OSKFDEKMQCOKHI-SSDOTTSWSA-N	194.238	0.023	0	40	ACAB	
Fc1cncc(S)n1	95221350	CHLXKLSQHPHGTG-UHFFFAOYSA-N	130.147	0.904	0	40	ACAB	
CC(=O)c1cn(C)/c(=N\C#N)nc1C	96305681	GGQPXRPBHBDBKH-LUAWRHEFSA-N	190.206	0.313	0	40	ACAB	
C[C@H]1[C@@H](O)[C@@H]2[C@@H]1C(C)(C)S2(=O)=O	101036151	IDKDJUVQBOJVIU-GBNDHIKLSA-N	190.264	0.189	0	40	ACAB	
CC(C)[C@H]1CCNC1=O	104694940	NGIZWTLYXYMEFV-ZCFIWIBFSA-N	127.187	0.779	0	40	ACAB	
CN1CC2(CC2)C[C@@H]1C(=O)O	222238296	XZAVSDIZYROBLG-ZCFIWIBFSA-N	155.197	0.555	0	40	ACAB	
COC(=O)[C@]1(N)CC[C@@H]1C(C)C	242495748	GPHYJXYHCLYUCD-APPZFPTMSA-N	171.240	0.923	0	40	ACAB	
Nc1ncn(CC(F)F)n1	12395192	JNIVULMEIXEDDD-UHFFFAOYSA-N	148.116	0.125	0	40	ACAB	
CCCCC/C=C/[C@@H](O)[C@@H](N)CO	13515251	SVBOJQHSJYZATL-LOSXEJPUSA-N	187.283	0.803	0	40	ACAB	in-vitro
CCOC(=O)Cc1c[nH]cn1	14516314	SCAZVAQQRCZSRZ-UHFFFAOYSA-N	154.169	0.515	0	40	ACAB	
CCc1nnc(=S)[nH]c1O	16887340	NBZOSCCFHLYVDE-UHFFFAOYSA-N	157.198	0.802	0	40	ACAB	
C[C@@H](N)c1cocn1	20417898	MFAOMQZXGBUBMZ-SCSAIBSYSA-N	112.132	0.694	0	40	ACAB	
CCc1c(C(=O)O)cnn1CCO	21501919	AHXFUIGYVFAUCG-UHFFFAOYSA-N	184.195	0.136	0	40	ACAB	
NCCNc1nccs1	21948661	GBUILYNWHZTCFQ-UHFFFAOYSA-N	143.215	0.514	0	40	ACAB	
CCCC[C@@H](N)[C@H](C)O	34467464	NZNMGQIZVLTFIQ-NKWVEPMBSA-N	131.219	0.885	0	40	ACAB	
Cc1ccc(C(=N)NN)cc1	34518872	YPYMUTJWVQVMPK-UHFFFAOYSA-N	149.197	0.784	0	40	ACAB	
O=C(O)[C@]1(C(F)(F)F)CCCN1	34809096	JOMHNFHOGGKSIM-YFKPBYRVSA-N	183.129	0.756	0	40	ACAB	
C[C@H](N)C(=O)OCC1CCC1	39072912	WHCXJHSQQKXKSX-LURJTMIESA-N	157.213	0.677	0	40	ACAB	
COc1cccc(CCO)n1	39089231	MTRANQHMPYZYPN-UHFFFAOYSA-N	153.181	0.625	0	40	ACAB	in-vitro
N[C@H]1CCN(c2ccccc2F)C1=O	49647673	REJOBELTJRWSNH-QMMMGPOBSA-N	194.209	0.890	0	40	ACAB	in-vitro
NC(=O)Nc1cccc(CC(=O)O)c1	59949330	KSCPFRAZOFYVCL-UHFFFAOYSA-N	194.190	0.804	0	40	ACAB	
Cc1ccnc(O[C@@H]2CCCNC2)n1	61859914	ZYYWVSLGELPSPX-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
CCCCOC(=O)[C@@H]1CCNC1	62132444	GPAHFRRSJVMHAT-MRVPVSSYSA-N	171.240	0.939	0	40	ACAB	in-vitro
CCOC(=O)c1cnc(N)c(N)c1	71255791	ZKTFWAVPUQOQSI-UHFFFAOYSA-N	181.195	0.423	0	40	ACAB	
CCCn1cc(C(=O)OCC)nn1	71654926	PBTYWFPUDAWXAK-UHFFFAOYSA-N	183.211	0.865	0	40	ACAB	
O=C1NC(=O)[C@@]2(C[C@H]3CC[C@@H]2C3)N1	72207308	WXMYOZGTBIDFEA-MYINAIGISA-N	180.207	0.385	0	40	ACAB	
Cc1c[nH]nc1[C@]1(C)CNCCO1	72344523	TVZZAMZVHCYDLU-VIFPVBQESA-N	181.239	0.553	0	40	ACAB	
Cc1cccn2c(C(=O)O)nnc12	72417658	AHXBMTJPLJBKHO-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
CCC[C@H](N)[C@]1(O)CCSC1	74308453	AYNXSNMVJIJZBT-YUMQZZPRSA-N	175.297	0.982	0	40	ACAB	
N[C@H]1COC[C@H]1Cc1ccncc1	76602716	GOQABVRQHVJBQG-ZJUUUORDSA-N	178.235	0.598	0	40	ACAB	
CC(C)N(C)[C@H]1CCN(CCN)C1	79418978	ITQYLVZHUSDKFI-JTQLQIEISA-N	185.315	0.360	0	40	ACAB	
CC1([C@@](C)(N)C(=O)O)CC1	82703576	IHEKSKUITRAIKJ-ZETCQYMHSA-N	143.186	0.589	0	40	ACAB	in-vitro
Clc1cnc2n1CCNC2	82849898	YPSQTHXMCVQHQP-UHFFFAOYSA-N	157.604	0.640	0	40	ACAB	
OCc1n[nH]c(-c2cccc(O)c2)n1	85384048	VYUCRKWVFVQBLV-UHFFFAOYSA-N	191.190	0.670	0	40	ACAB	
Cc1c(C(=O)O)cnn1CCF	87776027	GCBJXEISTRNJFW-UHFFFAOYSA-N	172.159	0.859	0	40	ACAB	
C[C@@H]1OC(=O)C([C@@H]2O[C@@H]2C)=C[C@@H]1O	90614749	RCAULRNMJFUWRP-UGSJSWHKSA-N	184.191	0.006	0	40	ACAB	
CCOCCCNc1nn(C)cc1N	95836765	UZZZTKRTVRPIFO-UHFFFAOYSA-N	198.270	0.841	0	40	ACAB	
C=CS(=O)(=O)c1cnn(C)c1	96524232	SXMALVYZEBAJOJ-UHFFFAOYSA-N	172.209	0.337	0	40	ACAB	
CC1(N2CCCC2)CNC1	104455516	MPDKQILOHARMAH-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	
N[C@H]1CC[C@@H]1CC(=O)O	104582388	YDXKXPHBTAVLIZ-UHNVWZDZSA-N	129.159	0.198	0	40	ACAB	
O=C1NC[C@H]2CC[C@@H]12	104628537	HZOXLGTZNQCUPO-RFZPGFLSSA-N	111.144	0.142	0	40	ACAB	
COCC1(CCN)CCOCC1	107406987	OFVZFAXSEBMLRL-UHFFFAOYSA-N	173.256	0.778	0	40	ACAB	
OC[C@@H]1CCOC[C@@H]1F	211680858	SPFZJBOFKUZIMQ-WDSKDSINSA-N	134.150	0.353	0	40	ACAB	
CC[C@@H]1CNC[C@@H]1F	215836756	JPLZKJOOUSWLAZ-RITPCOANSA-N	117.167	0.954	0	40	ACAB	
C[C@]12C[C@@H](C[C@@H](O)C1)C(=O)N2	225797496	NSKNRBKEAHNQAJ-JKMUOGBPSA-N	155.197	0.036	0	40	ACAB	
CC(C)n1ccc([C@H](O)CCO)n1	242495617	GLEPYDBLCYRSMA-SECBINFHSA-N	184.239	0.880	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CC[C@H]1[C@@H]2O	256052501	NNXNOKXRKIHVNX-MVIOUDGNSA-N	156.181	0.478	0	40	ACAB	
Cc1cncc(N(C)[C@@H]2CC[C@H]2O)n1	585297799	KLRSLDBIEWOBAB-RKDXNWHRSA-N	193.250	0.745	0	40	ACAB	
C[C@@H]1CC(=O)CCS1(=O)=O	1424680	XNGXFTXOAUKHHQ-RXMQYKEDSA-N	162.210	0.153	0	40	ACAB	
O=C(O)[C@H]1C=CC[C@@H](C(=O)O)C1	1669165	BZDAUORPMAWHLY-NTSWFWBYSA-N	170.164	0.738	0	40	ACAB	
CC[C@@H](C)NC[C@@H](C)O	1716812	XTYWGSDRLPZAQF-RNFRBKRXSA-N	131.219	0.755	0	40	ACAB	
CCCC[C@@H](N)P(=O)(O)O	1720913	NXTPDFMZKSLVRK-YFKPBYRVSA-N	167.145	0.639	0	40	ACAB	
CC[C@H]1S[C@@H](C)C(=O)NC1=O	1751598	BKYQVICWYFBILE-CRCLSJGQSA-N	173.237	0.543	0	40	ACAB	
NNc1ccc(=S)[nH]n1	2273181	REPTTWOKSKLKOX-UHFFFAOYSA-N	142.187	0.425	0	40	ACAB	
NC(=O)c1cc(O)nc(Cl)c1	2525011	WVGAIBCNLHQTSH-UHFFFAOYSA-N	172.571	0.540	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CC[C@@]1(C(=O)O)C2	4795016	KYQRDNYMKKJUTH-CCGCGBOQSA-N	184.191	0.962	0	40	ACAB	
NN1CCC(=O)Nc2ccccc21	5948498	WCUJEIJYLUNNKS-UHFFFAOYSA-N	177.207	0.709	0	40	ACAB	
O=[P@@H](O)c1cccs1	6513153	VQUMBATZKYCPFB-UHFFFAOYSA-N	148.123	0.840	0	40	ACAB	
NC(=O)CSc1ccccn1	11535845	CJHDWLOBMRHGCA-UHFFFAOYSA-N	168.221	0.659	0	40	ACAB	
CCCC(=O)N1CCC(N)CC1	19385398	WLUKQNBYENUVPS-UHFFFAOYSA-N	170.256	0.736	0	40	ACAB	in-vitro
C[C@H](Oc1cccnc1)C(=O)O	20216388	ZREDEAUTHWGQBB-LURJTMIESA-N	167.164	0.934	0	40	ACAB	in-vitro
C[C@@H]1CCCN(C(=O)CO)C1	21951738	OQOFOMBOFKPTHN-SSDOTTSWSA-N	157.213	0.237	0	40	ACAB	in-vitro
Oc1nncc2c1CCCN2	24624733	CKDHLZMKLQRZRZ-UHFFFAOYSA-N	151.169	0.540	0	40	ACAB	
OCc1noc2ncccc12	24781339	MQHHCIJDCSCGAH-UHFFFAOYSA-N	150.137	0.715	0	40	ACAB	
Nc1ncc(Cl)c(N)n1	35932492	ZXPMVKXDIBNUKN-UHFFFAOYSA-N	144.565	0.294	0	40	ACAB	
COC(=O)[C@H]1CCc2nnc(C)n21	38416206	BTSLIEXNBPMOGD-ZCFIWIBFSA-N	181.195	0.247	0	40	ACAB	
O=C(O)c1nscc1O	39065762	LBJHLSZIKSJOJD-UHFFFAOYSA-N	145.139	0.547	0	40	ACAB	
NN1CCN(C2CCC2)CC1	39113477	MMFSEQBRBIYYJY-UHFFFAOYSA-N	155.245	0.030	0	40	ACAB	
Oc1nnccc1Br	39396631	NGHYNQXIQNWYLA-UHFFFAOYSA-N	174.985	0.945	0	40	ACAB	
COC(=O)C1(O)CCC1	48568271	HZFAVQOBNOVEAJ-UHFFFAOYSA-N	130.143	0.074	0	40	ACAB	
NC(=O)CN1Cc2ccccc2C1	50911950	JNNXCNOUTSWDFM-UHFFFAOYSA-N	176.219	0.488	0	40	ACAB	
NNCCc1cc(F)cc(F)c1	58518483	MIAKWZMMXONFCA-UHFFFAOYSA-N	172.178	0.971	0	40	ACAB	
CNC(=O)c1cc(C2CC2)on1	70187201	FOYLMLZITCYACA-UHFFFAOYSA-N	166.180	0.912	0	40	ACAB	
Cn1cc([C@@H]2OCC[C@@H]2CN)cn1	79248161	BSDDZDZDSASPHS-VXNVDRBHSA-N	181.239	0.456	0	40	ACAB	
COCC1(C(N)=S)CCOCC1	85390593	QNGSLRUTQDWCJM-UHFFFAOYSA-N	189.280	0.716	0	40	ACAB	
COC(=O)[C@@H]1CCC[S@]1=O	85399349	MGHLOBWXAMHQQH-RRAGMBSWSA-N	162.210	0.071	0	40	ACAB	
COC(=O)c1cc(CO)c[nH]1	90513210	BMSHUWXWJIMDAK-UHFFFAOYSA-N	155.153	0.294	0	40	ACAB	in-vitro
CCS(=O)(=O)[C@H]1CCC[C@H]1O	96526897	RSDIZOKPNJVLFA-RQJHMYQMSA-N	178.253	0.335	0	40	ACAB	
Cc1[nH]n(C)c(=N)c1C	102797700	OLMRHSXQJNTHBO-UHFFFAOYSA-N	125.175	0.450	0	40	ACAB	
CNc1cncn1C	104393286	JQZPHNUZEVAIJA-UHFFFAOYSA-N	111.148	0.462	0	40	ACAB	
O=c1n(CC2CC2)nc2ccccn12	131594198	MLSWXJRUWCBQEJ-UHFFFAOYSA-N	189.218	0.906	0	40	ACAB	
CC(C)(C)N1C[C@H]2C[C@H]1CN2	144064242	FDVWVWGMABVHAS-SFYZADRCSA-N	154.257	0.831	0	40	ACAB	
CS(=O)(=O)[C@H]1CC[C@H](CO)C1	217939826	HUSPVNIGZODPBC-BQBZGAKWSA-N	178.253	0.192	0	40	ACAB	
C[C@@]12CC=C[C@H](C1)C(=O)N2	225796804	GQZFPJCEBAWPSK-HTRCEHHLSA-N	137.182	0.841	0	40	ACAB	
Cn1ccc2c(C=O)ncnc21	238550807	VNDJWGQXOMGBQQ-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
O=C(NC1CC1)[C@@H]1CC2(CCC2)CN1	256053483	RPOHGACNNPTPSZ-VIFPVBQESA-N	194.278	0.797	0	40	ACAB	
CC(=O)CC(=O)N1CCCC1	154433	GOHRQEHMWBECSS-UHFFFAOYSA-N	155.197	0.588	0	40	ACAB	
COc1cc(N)c(OC)cc1N	243875	FOVOBTLEKSQTFG-UHFFFAOYSA-N	168.196	0.868	0	40	ACAB	
O=COCCCCCOC=O	1583798	UFUBXBNNMWIXNH-UHFFFAOYSA-N	160.169	0.503	0	40	ACAB	
O=C(O)c1ccc(N2CC2)cc1O	1608680	FNFNRTPLWDPYAS-UHFFFAOYSA-N	179.175	0.910	0	40	ACAB	
CCOCCOC(=O)CC(C)=O	1684709	JKUOURUUCRHADD-UHFFFAOYSA-N	174.196	0.545	0	40	ACAB	
CCC=C(C(=O)O)C(=O)O	1716464	FJWCTQCMDWCKEC-UHFFFAOYSA-N	144.126	0.492	0	40	ACAB	
CC(=O)OC1CCN(C)CC1	2583792	RWPYOAUYOSFJQV-UHFFFAOYSA-N	157.213	0.644	0	40	ACAB	
OCCN1CCSC1=S	4748261	XHLZMAZEZRGAQO-UHFFFAOYSA-N	163.267	0.312	0	40	ACAB	
C[C@@H]1C[C@H](O)[C@H](C)CN1	4843852	JDAPNCWTYAIVCT-QYNIQEEDSA-N	129.203	0.365	0	40	ACAB	
CN(C)[C@H]1[C@@H](CO)[C@@H](CO)C1(C)C	5340753	WUUMDPOMYPNVDN-YIZRAAEISA-N	187.283	0.173	0	40	ACAB	
C[C@@]1(O)CC[C@@H](O)C[C@@H]1CC(=O)O	5495692	XXHPCWWHYYHTLG-ZXFLCMHBSA-N	188.223	0.373	0	40	ACAB	
COC(=O)C[C@@H]1CCCCN1	5669559	KNLRJTRKAHPHEE-ZETCQYMHSA-N	157.213	0.692	0	40	ACAB	
O=C(Nc1nccs1)[C@@H]1CCCN1	12896012	AXJCHIIXBJAGER-LURJTMIESA-N	197.263	0.834	0	40	ACAB	in-vitro
O=C1CN[C@H]2CCC[C@H]2O1	18505484	QKOCDEKAQBAHFQ-NTSWFWBYSA-N	141.170	0.054	0	40	ACAB	
N[C@@H]1CCn2nccc2C1	18558509	JJNXSQRHVCZLAK-ZCFIWIBFSA-N	137.186	0.157	0	40	ACAB	in-vitro
Cc1nccc([C@@H]2CNCCO2)n1	19686574	BMQBEDLWQGNCKQ-VIFPVBQESA-N	179.223	0.446	0	40	ACAB	
C[C@H]1CN(C(C)(C)CN)C[C@@H](C)O1	22921438	OTOBTLZVXNJQAW-DTORHVGOSA-N	186.299	0.833	0	40	ACAB	in-vitro
COC(=O)[C@H](C)CCN	34295273	RLQGFMIEMSPTCP-RXMQYKEDSA-N	131.175	0.144	0	40	ACAB	
CN(C)Cc1nc(C(C)(C)N)no1	38342015	YCPAUBVXIAQZMW-UHFFFAOYSA-N	184.243	0.325	0	40	ACAB	in-vitro
CC(C)n1cnnn1	38876096	GTWDTTSNSJEVDI-UHFFFAOYSA-N	112.136	0.254	0	40	ACAB	
CN(CCO)C[C@H]1CCCCN1	42783443	UQUJVTULDKKSQK-SECBINFHSA-N	172.272	0.053	0	40	ACAB	
c1cc(CN[C@@H]2CCCNC2)ccn1	43324828	WFOFRJNIHPTIMI-LLVKDONJSA-N	191.278	0.923	0	40	ACAB	
Cc1cn(C)[n+](C)c1	43681891	LUVWFPSHRWDXOS-UHFFFAOYSA-N	111.168	0.158	0	40	ACAB	
Cc1nnc(N)n1C1CC1	54499586	YXPHPCFOLPJINB-UHFFFAOYSA-N	138.174	0.504	0	40	ACAB	
COC(=O)c1cccn2ncnc12	66348823	VTODVBWCOSDQQC-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
C[C@](N)(C(N)=O)c1cccs1	70453209	UKJSTVLCDKUAAQ-SSDOTTSWSA-N	170.237	0.407	0	40	ACAB	
C1CCN2C[C@@H]3CNC[C@@H]3[C@@H]2C1	71372314	ATTNTEJBTCFFOL-GUBZILKMSA-N	166.268	0.690	0	40	ACAB	in-vitro
c1cn(-c2cncnc2)cn1	72313903	CMFLBNYJJCTWSD-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	in-vitro
Nc1cnc2cc(C(=O)O)ccn12	82398532	YJMLWCLYRHKRFP-UHFFFAOYSA-N	177.163	0.615	0	40	ACAB	
NC[C@@H]1CCO[C@@]2(CCOC2)C1	82400484	OEPHHDAELFALMF-BDAKNGLRSA-N	171.240	0.531	0	40	ACAB	in-vitro
CCCCCn1ccc(=O)[nH]c1=O	82614929	NMBINAACASKEPS-UHFFFAOYSA-N	182.223	0.727	0	40	ACAB	
CC(C)[C@H]1CC[C@@H](C(=O)O)C(=O)N1	83965343	QXFGYIHWNBEEGG-RNFRBKRXSA-N	185.223	0.622	0	40	ACAB	
CN(C)C(=O)O[C@H]1CCNC1	86229571	VGGYKDDTDHVRCA-LURJTMIESA-N	158.201	0.047	0	40	ACAB	
Nc1nnnn1Cc1ccc(F)cc1	86456684	XIVZBSYFDYYDJY-UHFFFAOYSA-N	193.185	0.443	0	40	ACAB	
Cc1ncsc1C(=O)NC1COC1	87196077	LONDRWDDVBOLTG-UHFFFAOYSA-N	198.247	0.580	0	40	ACAB	
COC(=O)c1cc(O)cc2nccn12	89202336	NVFQXKCAYGLVOC-UHFFFAOYSA-N	192.174	0.827	0	40	ACAB	
CC(C)Cn1nccc(C(=O)O)c1=O	95097634	OHKYLCLBZFKBKL-UHFFFAOYSA-N	196.206	0.598	0	40	ACAB	
CC1(COc2ncncc2N)COC1	95097780	DFHBPMOSWFVJND-UHFFFAOYSA-N	195.222	0.474	0	40	ACAB	
O[C@H]1CCC12COC2	95831346	ZBULFKRXPLCLNR-YFKPBYRVSA-N	114.144	0.158	0	40	ACAB	
C[C@@H]1CC[C@H]1CNCCO	96526528	ASADLXZAHATDMM-SFYZADRCSA-N	143.230	0.614	0	40	ACAB	
CC(=O)[C@H]1C(=O)C[C@H](C)OC1=O	100002675	SSFLATOFEQQGHR-FFWSUHOLSA-N	170.164	0.096	0	40	ACAB	
NC1(CCO)CCSCC1	107400764	KVRIUYFEDINIQN-UHFFFAOYSA-N	161.270	0.593	0	40	ACAB	
NC[C@]1(O)CCCc2occc21	107403301	FPWWEZCAHITPFL-SECBINFHSA-N	167.208	0.762	0	40	ACAB	
CON(C)C(=O)c1cc2n(n1)CCC2	141057288	FWHHOSCDELSADD-UHFFFAOYSA-N	195.222	0.463	0	40	ACAB	
CC1(C)COC(=O)CC1=O	166863210	BSHMHJKIVNWRTM-UHFFFAOYSA-N	142.154	0.529	0	40	ACAB	
Cc1cc([C@H]2CNC(=O)C2)cnc1N	199782359	OTESYLUPJMBJNV-MRVPVSSYSA-N	191.234	0.576	0	40	ACAB	
O=C1C[C@@H]2CC[C@@](C(=O)O)(C2)N1	225802412	FCSBELVJJXXUEM-XNCJUZBTSA-N	169.180	0.130	0	40	ACAB	
CC1(C)[C@@H]2CC[C@]1(C(=O)O)NC(=O)C2	225803194	VQGDZQSGIKWQMP-LHLIQPBNSA-N	197.234	0.766	0	40	ACAB	
NCc1cccnc1CCO	238688821	MPGWSYCRHNSFGS-UHFFFAOYSA-N	152.197	0.075	0	40	ACAB	
O=C(O)c1ccc(CCO)s1	251204	OGMJHSGABXMVIS-UHFFFAOYSA-N	172.205	0.981	0	40	ACAB	
NC[C@@H](O)COCc1ccccc1	792390	ZGHLNQMMKJNJIH-SNVBAGLBSA-N	181.235	0.523	0	40	ACAB	
NNC(=S)NNc1ccccc1	1555391	SUSBRIALKDOCCS-UHFFFAOYSA-N	182.252	0.351	0	40	ACAB	
Cc1ccc(C(N)=O)cc1O	1608473	VMZTVTOXQLYTSO-UHFFFAOYSA-N	151.165	0.800	0	40	ACAB	in-vitro
CC([C@H](C)O)[C@H](C)O	1693929	RBQLGIKHSXQZTB-WDSKDSINSA-N	118.176	0.384	0	40	ACAB	
C[C@@H]1C[C@H](O)CC(=O)O1	4706056	KKZQBMBBMJKIRQ-UHNVWZDZSA-N	130.143	0.073	0	40	ACAB	endogenous,in-man
CCN(CC)C(=O)[C@@H]1CCCCN1	4777924	BWTDDMYSMJFACO-VIFPVBQESA-N	184.283	0.997	0	40	ACAB	
C[C@H]1CC(=O)NC[C@@H](C)O1	5051988	UJXSVHMLTCSBEC-NTSWFWBYSA-N	143.186	0.300	0	40	ACAB	
COC(=O)[C@@H](CO)Nc1ccccc1	5549910	IOCACIPHKLRGID-SECBINFHSA-N	195.218	0.632	0	40	ACAB	
NC(=O)c1cccc(CO)c1	6092328	ZUBCCQNBZLMGQS-UHFFFAOYSA-N	151.165	0.278	0	40	ACAB	in-vitro
NCC[S@@](=O)c1ccccc1	6582381	USGBICHYFBISPZ-NSHDSACASA-N	169.249	0.753	0	40	ACAB	in-vitro
O=C(O)CCN1CCC(=O)CC1	11864058	KSZMKXRXTHUYJA-UHFFFAOYSA-N	171.196	0.126	0	40	ACAB	
NC(=O)COc1cccc(N)c1	12505531	JJTBTHVBFKRBRK-UHFFFAOYSA-N	166.180	0.133	0	40	ACAB	in-vitro
CC1(C)OC[C@H](CON)O1	14985546	DCIKEGMDLASJHI-RXMQYKEDSA-N	147.174	0.028	0	40	ACAB	in-vitro
COc1ccc(CCNN)cc1	19168035	UVIXAFRLRRQTBF-UHFFFAOYSA-N	166.224	0.701	0	40	ACAB	in-vitro
CNCc1ccc(C(=O)NC)o1	22201748	NMODYIFATKWVQB-UHFFFAOYSA-N	168.196	0.359	0	40	ACAB	in-vitro
Nc1nnn2ccccc12	26049865	OKYJIZUTFNEELS-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
CC1CCN([C@@H](C)C(N)=O)CC1	32023543	HUBXBOUOLUITDJ-QMMMGPOBSA-N	170.256	0.592	0	40	ACAB	
NC[C@@H]1CS(=O)(=O)c2ccccc21	35688504	MYQGSPPNUJYZPP-SSDOTTSWSA-N	197.259	0.516	0	40	ACAB	
Nc1ccc2c(c1)S(=O)(=O)CC2	35688540	NDCJFBRTZJCWDQ-UHFFFAOYSA-N	183.232	0.599	0	40	ACAB	
CCN(CCN)C(C)C	37081703	QWUJQUJVQRKKNP-UHFFFAOYSA-N	130.235	0.675	0	40	ACAB	in-vitro
OCCCc1ncccn1	39052304	VVLVIRIPSFVHGI-UHFFFAOYSA-N	138.170	0.402	0	40	ACAB	in-vitro
NC(=O)c1cc(F)c(F)cc1N	39297354	JFMDZCSBKULXCB-UHFFFAOYSA-N	172.134	0.646	0	40	ACAB	
Cc1ccc(N2CCCNCC2)nn1	41044946	RCPGWBRVUXPUSD-UHFFFAOYSA-N	192.266	0.585	0	40	ACAB	in-vitro
CN(CC(N)=O)CC1CCCCC1	55351691	BIFSRTZSTDIANU-UHFFFAOYSA-N	184.283	0.984	0	40	ACAB	
CCOC(=O)[C@@H]1CC(C)(C)CN1	67172943	UBSFJGSRZYKALE-ZETCQYMHSA-N	171.240	0.938	0	40	ACAB	
O=CNc1cccc(OCC(=O)O)c1	70162358	GGYPWSCPVWOSQO-UHFFFAOYSA-N	195.174	0.718	0	40	ACAB	
Cc1c(O)cc[nH]c1=O	72230865	IJZCZJQEMCSKHX-UHFFFAOYSA-N	125.127	0.389	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H](N)C1(C)C	74937941	VUSQBNNLIDLIBW-NTSWFWBYSA-N	157.213	0.533	0	40	ACAB	
CC(C)N(C)C[C@H]1CCN(CCN)C1	79418992	TUPGRHNZFZBUOW-LLVKDONJSA-N	199.342	0.607	0	40	ACAB	
CC(C)[C@@H](N)CCN(C)C	80548453	DHKCTLKHZKQBEY-QMMMGPOBSA-N	144.262	0.921	0	40	ACAB	
CCO[C@H]1CC(=O)[C@@]12CCCO2	95347955	GSYAMIGDGVVWAF-IUCAKERBSA-N	170.208	0.914	0	40	ACAB	
C[C@H]1NCCO[C@@]1(O)c1ccccc1	97054364	FOJGZKHUZOIFKX-MWLCHTKSSA-N	193.246	0.840	0	40	ACAB	
C1C[C@H]2N[C@@H]2C1	100581104	YZXVYUZDVBWITQ-RFZPGFLSSA-N	83.134	0.511	0	40	ACAB	
NC[C@@H]1C[C@H]2CCCCN2C1	101419546	XIGLLLYLIZSLNU-DTWKUNHWSA-N	154.257	0.820	0	40	ACAB	in-vitro
O=C1O[C@@H]2C[C@H]3[C@@H]4C[C@H]2[C@H]1[C@@H]3C(=O)O4	104291602	NNGRQEQAWHZMPO-COPVUAKWSA-N	194.186	0.109	0	40	ACAB	
NCc1cc2cnoc2cn1	169804270	YMBGKSSGSRQZML-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
COC(=O)C[C@H]1CCC(=O)N(C)CC1	217778085	ZPVKORFOEQWHTQ-QMMMGPOBSA-N	199.250	0.808	0	40	ACAB	
Cc1nnc(-c2ccc(O)cc2)nn1	238546838	WQYZHGNJBULAME-UHFFFAOYSA-N	188.190	0.948	0	40	ACAB	
N[C@H]1[C@H]2CC[C@H]1[C@@H](O)C2	256415699	FSWMYDDUPQVNGA-AXMZGBSTSA-N	127.187	0.105	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](NN)CC1	306219947	GXRJTIXTOSUEMD-LJGSYFOKSA-N	172.228	0.182	0	40	ACAB	
NC(=O)c1cnc(Cl)cc1N	307112269	LYCZIQFDLJZWEB-UHFFFAOYSA-N	171.587	0.416	0	40	ACAB	
Cc1cc(CN(C)[C@@H]2CC[C@@H]2O)on1	585298233	ROTZCQWQSATMNG-ZJUUUORDSA-N	196.250	0.938	0	40	ACAB	
O=C(O)[C@@H]1CC[C@]2(CCNC2=O)C1	953109199	AUNGAQIALNXPAI-MUWHJKNJSA-N	183.207	0.377	0	40	ACAB	
CP(C)(=O)c1ccc(N)cn1	1857780825	SGJUYKWGBTXKAC-UHFFFAOYSA-N	170.152	0.912	0	40	ACAB	
CCO[C@H]1CC(c2nonc2N)=NO1	492915	XFYAZGJMHZFJRV-RXMQYKEDSA-N	198.182	0.139	0	40	ACAB	
O=C1NC[C@H]2CCCC[C@H]12	1577925	JKYNCKNIVHDOKU-RQJHMYQMSA-N	139.198	0.923	0	40	ACAB	
COc1ccc(O)c(C(N)=O)c1	1611434	VLSVEVCSHFHKEM-UHFFFAOYSA-N	167.164	0.500	0	40	ACAB	in-vitro
O=c1occ(Cl)o1	1760795	RRWXPLXCOVOCBQ-UHFFFAOYSA-N	120.491	0.886	0	40	ACAB	
CC(C)(C)c1cc(=O)n(C(N)=S)[nH]1	2561761	SFONXGCUXWBABP-UHFFFAOYSA-N	199.279	0.566	0	40	ACAB	
NC1CC2(C1)CC(N)C2	5179385	BNYSTCCWEABAPG-UHFFFAOYSA-N	126.203	0.215	0	40	ACAB	in-vitro
CC(=O)SC[C@H](C)C(N)=O	5671574	LEZHFMYXWZPWGW-BYPYZUCNSA-N	161.226	0.388	0	40	ACAB	
CC(C)C[C@H]1NC(=S)N(C)C1=O	5759836	HUATVCMZVINTLH-ZCFIWIBFSA-N	186.280	0.748	0	40	ACAB	biogenic
CC(=O)OCC(=O)Nc1cc(C)on1	6203256	HTWNRLBLJJOELB-UHFFFAOYSA-N	198.178	0.485	0	40	ACAB	
NC(=O)CN1CCCc2ccccc21	12538389	IHIFPIXKKFBXOX-UHFFFAOYSA-N	190.246	0.925	0	40	ACAB	
COc1cc([C@H](C)NN)ccc1O	19274578	ZVGZXBIDJOXPNJ-LURJTMIESA-N	182.223	0.925	0	40	ACAB	
CCCNC(=O)[C@H](N)C(C)C	19802715	ZJBQYKNGNZERTC-SSDOTTSWSA-N	158.245	0.496	0	40	ACAB	
CC(C)c1noc(CC(=O)O)n1	26461255	KYDDHUJBHSPMIO-UHFFFAOYSA-N	170.168	0.820	0	40	ACAB	
Cc1cn(C)c(=O)[nH]1	27707620	HMNBBWXXNYVGPS-UHFFFAOYSA-N	112.132	0.022	0	40	ACAB	in-vitro
Nc1ccn(-c2ccccn2)n1	34071108	OGYHOOMSLFWCLJ-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
CCOC(=O)c1c[nH]c(=O)c(C)c1O	39075182	GIFYQZBFWQOFAQ-UHFFFAOYSA-N	197.190	0.566	0	40	ACAB	
CCC(=O)N1CCNC[C@H]1C	39113557	NVHDXJUEWXIXSH-SSDOTTSWSA-N	156.229	0.217	0	40	ACAB	
O=C(O)[C@H](C1CC1)N1CCOCC1	41047649	CCTGRFCUURBRGZ-QMMMGPOBSA-N	185.223	0.182	0	40	ACAB	biogenic
Cc1nccn1C[C@H]1CCCN1	43495984	LGXDFHZIAJFYAJ-SECBINFHSA-N	165.240	0.944	0	40	ACAB	
NCc1ccc2c(N)n[nH]c2c1	80169974	WVCSMKWWSLUJBY-UHFFFAOYSA-N	162.196	0.604	0	40	ACAB	in-vitro
C[C@H]1C[C@@H]1CCN	84253928	WSRSPJKCIMNPIK-WDSKDSINSA-N	99.177	0.991	0	40	ACAB	
CN(C)C(=O)C1CCC(=O)CC1	84429656	NKLKQSVCRVETKC-UHFFFAOYSA-N	169.224	0.834	0	40	ACAB	
C[C@@H]1CN(CCF)CCN1	87776637	ACEZQGLKIMYZNV-SSDOTTSWSA-N	146.209	0.250	0	40	ACAB	
Cc1cc(N)cnc1C(=O)O	88187491	OXHFWJQCRORCBM-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
NCc1nccc(N2CCCC2)n1	95757361	YKNGOCJDSUJTHS-UHFFFAOYSA-N	178.239	0.536	0	40	ACAB	
CC(C)[C@@H](CO)NCc1ccn(C)n1	96524393	DLWQGMQBWIOSCZ-SNVBAGLBSA-N	197.282	0.527	0	40	ACAB	
O[C@@H]1[C@H]2[C@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@H]3[C@@H]21	100714872	KSRRHRNTPWNNTN-XVQSGTGMSA-N	148.205	0.735	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2[C@@H]3[C@@H](CC[C@@H]12)[C@H]3C(=O)O	104145951	JVSSILFTPGXXLY-XGDQQJSASA-N	196.202	0.674	0	40	ACAB	
NC1CCC(N2CCC2)CC1	108282871	DXANZLQQBUEYIM-UHFFFAOYSA-N	154.257	0.962	0	40	ACAB	
C[C@@H](CN)[C@H]1CCO1	213668194	ZNZSBHPOBFRDSM-NTSWFWBYSA-N	115.176	0.370	0	40	ACAB	
CC[C@]1(C(=O)O)CC[C@H](N)C1	217903619	BCFBBBKNSCXNBT-XPUUQOCRSA-N	157.213	0.979	0	40	ACAB	
O=C(O)c1nsnc1NC1CC1	257198032	QUHWRZYDZYUVGV-UHFFFAOYSA-N	185.208	0.811	0	40	ACAB	
CC(C)OC(=O)c1cc(N)nn1C	258009884	AXYDYTBINRRQCP-UHFFFAOYSA-N	183.211	0.568	0	40	ACAB	
O=C(O)[C@@H]1CCN(C(F)F)C1=O	953109240	MLABWLFTLMEDRG-GSVOUGTGSA-N	179.122	0.142	0	40	ACAB	
CC1(C)C[C@H](C(N)=O)C(C)(C)N1O	156924	UXDLYVBMRUIQCX-ZCFIWIBFSA-N	186.255	0.740	0	40	ACAB	in-vitro
NC(=O)NOCc1ccccc1F	1398290	VMTZSWIBXPUBEI-UHFFFAOYSA-N	184.170	0.926	0	40	ACAB	
CCN(CCOC)C(C)=O	1593007	FWOCXCSATKSLAA-UHFFFAOYSA-N	145.202	0.501	0	40	ACAB	
O=C(Nc1cnccn1)C(F)(F)F	1698216	KDOPMJSLFQNWGE-UHFFFAOYSA-N	191.112	0.977	0	40	ACAB	in-vitro
O=C1O[C@H]2CCCC[C@@H]2OC1=O	1700355	KCNYLOFBEOEEGA-WDSKDSINSA-N	170.164	0.398	0	40	ACAB	
CN(C)CCNC(=O)c1cccnc1	3164686	CGGHOMIUERVULC-UHFFFAOYSA-N	193.250	0.373	0	40	ACAB	
Cc1nnc(S)nc1C	4205282	LVLZPNSPPJPGQM-UHFFFAOYSA-N	141.199	0.777	0	40	ACAB	
CCC1=CC=C(C(=O)O)[C@@H](O)[C@H]1O	4262124	NWQJGTBITXXDED-JGVFFNPUSA-N	184.191	0.069	0	40	ACAB	
CC1=CC(C)=NNC(=N)N1	17061185	VMEJQBLIVLALJI-UHFFFAOYSA-N	138.174	0.394	0	40	ACAB	
CC(C)[C@@](C)(N)CCC(N)=O	17547409	RILRZHQZBBWTEQ-QMMMGPOBSA-N	158.245	0.625	0	40	ACAB	
C[C@@H](NN)C1CC1	19271455	DLMOTEMIMFOLKK-SCSAIBSYSA-N	100.165	0.248	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)c1cccc(OC)c1	20058036	KCVSBDOYFPXLAI-VIFPVBQESA-N	195.218	0.868	0	40	ACAB	biogenic
O=C1NCCc2ccncc21	20975257	YGVQSZGFKBWCLY-UHFFFAOYSA-N	148.165	0.368	0	40	ACAB	in-vitro
O=c1occc2c1cnc1ncnn12	22126299	OUVAMKBCUDQJPM-UHFFFAOYSA-N	188.146	0.231	0	40	ACAB	
c1cn2c(n1)CCNCC2	24532965	SURHWLZWEACCGO-UHFFFAOYSA-N	137.186	0.029	0	40	ACAB	
COC(=O)[C@H]1CCCN1C	32167021	WBXUFOSSZLFNPQ-ZCFIWIBFSA-N	143.186	0.254	0	40	ACAB	in-vitro
Cn1cccc1/C=C1/NC(=O)NC1=O	32561689	KNIXQKXQGOELMB-FNORWQNLSA-N	191.190	0.205	0	40	ACAB	
c1cn(C2CCNCC2)nn1	32915044	SAYXVILDUZLWGX-UHFFFAOYSA-N	152.201	0.203	0	40	ACAB	in-vitro
CC1(C)CN[C@@]2(C)CCC(=O)N2C1	34188095	QNQGPTNLHJCUJS-SNVBAGLBSA-N	182.267	0.954	0	40	ACAB	
C[C@@H]1CN1C(=O)N(C)C	34598897	VGGNVBNNVSIGKG-RUQIKYNFSA-N	128.175	0.372	0	40	ACAB	
C[C@@H]1CCCC[C@]1(O)CN	35278950	RZNRQOBLTCHJRS-SFYZADRCSA-N	143.230	0.886	0	40	ACAB	
C[C@@H]1CN[C@@H]2COCC[C@@H]2O1	36306348	PASSMWGQKXTUJS-PRJMDXOYSA-N	157.213	0.152	0	40	ACAB	in-vitro
NCCSCCCO	37035687	MCTRSQMRIMPHLJ-UHFFFAOYSA-N	135.232	0.061	0	40	ACAB	in-vitro
CCCN[C@H](CO)c1cnn(C)c1	38123455	CQERIPWYDOPYQH-SECBINFHSA-N	183.255	0.453	0	40	ACAB	
CC(=O)c1cnoc1	39067124	PULYCJGJKAKCPU-UHFFFAOYSA-N	111.100	0.877	0	40	ACAB	
CCOCCOCC1CNC1	42784295	ASHAFLACIWEYLZ-UHFFFAOYSA-N	159.229	0.259	0	40	ACAB	
CC[C@H](C)[C@@H](N)CC(=O)OC	51690066	KSOJIFJZDIQTQN-BQBZGAKWSA-N	159.229	0.923	0	40	ACAB	
CNCC[C@H]1CCOC1	53301981	LZTGGIUVKFDDMN-ZETCQYMHSA-N	129.203	0.632	0	40	ACAB	
O[C@H]1CCN(c2ccncc2)C1	61707442	HHYWFIGUFNRYPN-VIFPVBQESA-N	164.208	0.653	0	40	ACAB	
C[C@@H](N)CCN1CCCC1=O	62152099	RRGXHOSTEPTSLP-SSDOTTSWSA-N	156.229	0.346	0	40	ACAB	
CCCn1nncc1CO	62290051	HBWFNGKLIHGXBW-UHFFFAOYSA-N	141.174	0.180	0	40	ACAB	
CN(C(N)=O)c1cccnc1	69764015	AUEDSLNBWIROCG-UHFFFAOYSA-N	151.169	0.597	0	40	ACAB	in-vitro
CCc1cc2ncc(C(=O)O)cn2n1	74273484	AIARXGKVMUWPBU-UHFFFAOYSA-N	191.190	0.990	0	40	ACAB	
O=C(O)c1cn(C[C@@H]2CCCO2)cn1	82530987	VJXNJZAUMPVCRY-ZETCQYMHSA-N	196.206	0.760	0	40	ACAB	
Cn1cc(-c2cncc(CN)c2)cn1	82636128	NWQBKVCKNSHVLI-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
NCc1cnc2ccc(F)cn12	82855973	YHSLWZUZCOKIKQ-UHFFFAOYSA-N	165.171	0.932	0	40	ACAB	
NCc1cn2cc(C(=O)O)ccc2n1	82889101	VXQIIPAAMOVWOT-UHFFFAOYSA-N	191.190	0.491	0	40	ACAB	
N[C@H](C[C@H]1CCSC1)C(=O)O	83272393	DJUYAFZWAGJKJX-PHDIDXHHSA-N	175.253	0.542	0	40	ACAB	
COC(=O)[C@H]1CCC[C@@H]1CN	84305662	YIGIXTPUHJVGNC-RQJHMYQMSA-N	157.213	0.534	0	40	ACAB	
CN1CC[C@@H]2CCCN[C@@H]21	84327567	OXTYZLXHSRSSKX-JGVFFNPUSA-N	140.230	0.648	0	40	ACAB	
N[C@@H](CO)c1ncc(F)cc1F	85224049	AMGQRACZJQQGIM-LURJTMIESA-N	174.150	0.352	0	40	ACAB	
CNc1ncc(CCOC)c(=O)[nH]1	85396520	JGWMTCKFGHZRKM-UHFFFAOYSA-N	183.211	0.001	0	40	ACAB	
CO[C@@H](C)CNC[C@@H](C)OC	96528753	NJQACFVMBSAECJ-OCAPTIKFSA-N	161.245	0.646	0	40	ACAB	
C[C@@H]1C[C@H]1CN(C)CC(=O)N(C)C	97105593	AVIRGOOLHIXTQY-BDAKNGLRSA-N	184.283	0.662	0	40	ACAB	
CN(C)CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	101267952	KBDZBIHTRXYYMI-LPEHRKFASA-N	196.294	0.853	0	40	ACAB	
CNC(=O)[C@]12CC[C@@H](C1)C(C)(C)[C@H]2O	103697583	ZAAFBPZHGNHDTO-VAOFZXAKSA-N	197.278	0.920	0	40	ACAB	
OCc1nnc(-c2cccnc2)o1	223765729	OSRCROPWJHXGBJ-UHFFFAOYSA-N	177.163	0.624	0	40	ACAB	
O=C(O)[C@@H]1Cc2cncnc2CS1	225800466	WDHXOIXXLHGVPQ-ZETCQYMHSA-N	196.231	0.719	0	40	ACAB	
COC(=O)[C@]12CC[C@H](CC(=O)N1)C2	225802445	YREWDFATJGPKHR-HZGVNTEJSA-N	183.207	0.218	0	40	ACAB	
C[C@H]1NCCC[C@@H]1C(=O)NCC1CC1	252500274	SQSUXZANRVPKRF-SCZZXKLOSA-N	196.294	0.901	0	40	ACAB	
CCOc1ncnc2c1CCNCC2	257828013	ICRVHCZGYBXHJA-UHFFFAOYSA-N	193.250	0.564	0	40	ACAB	
Cc1oncc1CN1CCC(O)CC1	585365132	IHWNKHHBUWSUKL-UHFFFAOYSA-N	196.250	0.940	0	40	ACAB	
N[C@H]1C[C@H](F)CC12CCNCC2	953063159	MWFSINHYFISYBF-YUMQZZPRSA-N	172.247	0.815	0	40	ACAB	
O=c1[nH]ccn(CC(F)(F)F)c1=O	1888849563	YBDJODKHUFGNPK-UHFFFAOYSA-N	194.112	0.099	0	40	ACAB	
COc1ccc(NNC(N)=S)cc1	69511	IVPLWVYHXOWMRG-UHFFFAOYSA-N	197.263	0.855	0	40	ACAB	
NC(=O)c1ccccc1CC(=O)O	335975	PFWJWJJACBUZDS-UHFFFAOYSA-N	179.175	0.413	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](C)OC(C)=O	1680780	BCHOKJRLDTXCSF-RXMQYKEDSA-N	160.169	0.501	0	40	ACAB	
c1cnc(OCCN2CC2)nc1	1701203	RAYPQJSFKVJKLD-UHFFFAOYSA-N	165.196	0.171	0	40	ACAB	
CC(=O)Nc1nnc(C)o1	1723329	FMYGZTYBSSBVDI-UHFFFAOYSA-N	141.130	0.336	0	40	ACAB	
CNC(=O)Nc1nncs1	1754275	RMSGOOXIXALDQM-UHFFFAOYSA-N	158.186	0.289	0	40	ACAB	
CC1(C)CNC(=S)O1	5762377	KQFUFUCGYCUHEV-UHFFFAOYSA-N	131.200	0.670	0	40	ACAB	
Cc1nn(C)cc1C[C@H](C)N	6254759	SWADLRHZKGODQE-LURJTMIESA-N	153.229	0.618	0	40	ACAB	
C[C@](N)(C(=O)O)C(F)(F)F	6668072	JBQBFDPQDFDHEC-VKHMYHEASA-N	157.091	0.351	0	40	ACAB	in-vitro
C[C@H](NC=O)c1cccnc1	6732145	VXOPFWHGVDOZIX-ZETCQYMHSA-N	150.181	0.889	0	40	ACAB	
C[C@H](O)CNC(=O)c1cccs1	10775001	ABGPYHDGNJSRPQ-LURJTMIESA-N	185.248	0.859	0	40	ACAB	
C[C@H](Cn1cccn1)C(N)=S	12394408	CSJZLFVLBIUZJC-ZCFIWIBFSA-N	169.253	0.805	0	40	ACAB	
COC(=O)[C@H](N)Cc1ccccc1O	13354197	RFUHEJIZWPQATB-MRVPVSSYSA-N	195.218	0.435	0	40	ACAB	
Nc1ccc2sc(N)nc2n1	20268466	OUQVIBJBPCRCAT-UHFFFAOYSA-N	166.209	0.856	0	40	ACAB	in-vitro
Cn1nc(CN)c2c1CCCC2	20270532	XNGHXSWRWARUCX-UHFFFAOYSA-N	165.240	0.758	0	40	ACAB	
CCOCCCNC(=O)C1CC1	22251116	YYFFACHRTHSQSQ-UHFFFAOYSA-N	171.240	0.939	0	40	ACAB	
CNc1ncccc1CN	34308671	IGYVKGUNRCIJDC-UHFFFAOYSA-N	137.186	0.582	0	40	ACAB	in-vitro
CC(=O)N[C@@](C)(C(=O)O)C1CC1	34977424	VWQKLKHJGPCATE-MRVPVSSYSA-N	171.196	0.376	0	40	ACAB	biogenic,in-vitro
NCCCC1CCNCC1	38276347	CVMKBMWKWYXTRH-UHFFFAOYSA-N	142.246	0.725	0	40	ACAB	
S=C1N=C(S)N=C2N=CN=C12	38577814	AWQRYSVSCAEJRK-UHFFFAOYSA-N	182.233	0.495	0	40	ACAB	
Cn1cc(C=O)cc1C(=O)O	39057652	UNENKAJBDVFWSE-UHFFFAOYSA-N	153.137	0.536	0	40	ACAB	in-vitro
CCOC(=O)C[C@@H](N)CC	44399331	OKIYALVMFMZSLV-LURJTMIESA-N	145.202	0.677	0	40	ACAB	
N[C@H]1CCN(C(=O)c2cccs2)C1	50228412	VXJOIDGMIHLVAY-ZETCQYMHSA-N	196.275	0.921	0	40	ACAB	
CN(C)C(=O)c1ccc(N)nc1	50696749	AYHNHPJQMDWONJ-UHFFFAOYSA-N	165.196	0.366	0	40	ACAB	in-vitro
c1cc(O[C@H]2CCCNC2)ncn1	51873104	GITODERTKMPXPY-QMMMGPOBSA-N	179.223	0.607	0	40	ACAB	
Cn1cc([C@H]2C[C@H]2CN)cn1	54587039	KWOSURSYQZBUNY-XPUUQOCRSA-N	151.213	0.482	0	40	ACAB	
C[C@@H](O)n1ncc2nc(O)cnc21	71625207	CQJRGNZXDDLXPT-SCSAIBSYSA-N	180.167	0.043	0	40	ACAB	
Cc1cc([C@H](O)CCN)nn1C	72206720	KDPHUORZONANIW-MRVPVSSYSA-N	169.228	0.111	0	40	ACAB	
O=C1NCCC[C@@H]1F	72231384	RICNFGUUMAJPAW-BYPYZUCNSA-N	117.123	0.235	0	40	ACAB	
C[C@@H]1C[C@H](N(C)C)CCN1	73657571	QIUDCUSVPLSQSU-HTQZYQBOSA-N	142.246	0.689	0	40	ACAB	
C[C@@H](O)[C@]1(C)CCCO1	79927402	MBKSTGJPHCKRJC-RQJHMYQMSA-N	130.187	0.936	0	40	ACAB	in-vitro
O=C1OCCc2cc[nH]c21	83254787	GGCHOXAZSLTWIP-UHFFFAOYSA-N	137.138	0.728	0	40	ACAB	in-vitro
CN1CCC[C@@]2(CCN2)C1	83255016	SHBFGCUTOICZDR-MRVPVSSYSA-N	140.230	0.444	0	40	ACAB	
CC(C)Oc1ncncc1N	86926621	WRHKEYQYLWYHBL-UHFFFAOYSA-N	153.185	0.846	0	40	ACAB	
COC(=O)c1ccc(C(=O)CN)cc1	90513372	UCXYUTYDNUMEKZ-UHFFFAOYSA-N	193.202	0.615	0	40	ACAB	
Nc1nc(Cl)ncc1C=O	95764141	OECXFKRCZAGHDF-UHFFFAOYSA-N	157.560	0.525	0	40	ACAB	
CO[C@@H]1[C@H](N)C1(C)C	96509582	CNRNYTDDDOKUOC-CRCLSJGQSA-N	115.176	0.369	0	40	ACAB	
CSCC[C@H](C)NN	104561012	SJFSNZAPNKJAOC-YFKPBYRVSA-N	134.248	0.591	0	40	ACAB	
CC1(C)OC(=O)N=C1N	104639916	BXWNEJLHEPYGCP-UHFFFAOYSA-N	128.131	0.272	0	40	ACAB	
CN1C[C@@H](F)C[C@@H]1C(=O)O	104713625	WWTABXAXNXQPOH-CRCLSJGQSA-N	147.149	0.113	0	40	ACAB	
C[C@H]1NC[C@H]2CNC[C@@H]1C2	216534399	ZDROCEAHXDPUQC-PRJMDXOYSA-N	140.230	0.204	0	40	ACAB	
CCOC(=O)[C@H]1CNC[C@@H]1C1CC1	219530445	SXQBCFBECZNJCA-BDAKNGLRSA-N	183.251	0.795	0	40	ACAB	
O=C(O)/C=C/NC(=O)N1CCCC1	222698474	PJISEDLNCFRCHL-ONEGZZNKSA-N	184.195	0.390	0	40	ACAB	
CCCn1c(C)nc(N)c1C(=O)O	256051206	IDUMJQUKSCXNPQ-UHFFFAOYSA-N	183.211	0.882	0	40	ACAB	
CC(=O)C(/C=C/C(=O)O)C(C)=O	379296363	PTGOJIWWWMQGLI-ONEGZZNKSA-N	170.164	0.421	0	40	ACAB	
CN(C(=O)c1cn(C)nn1)C1CCC1	585384101	SJFNIKGBAJQIJC-UHFFFAOYSA-N	194.238	0.440	0	40	ACAB	
COC(=O)CCn1nccc1C	283465	QPLQAEFVLRDVMJ-UHFFFAOYSA-N	168.196	0.755	0	40	ACAB	
CC12C3C4C1C1C2C3C41C(=O)O	330310	HJLFFJDTNNBBTC-UHFFFAOYSA-N	162.188	0.829	0	40	ACAB	
COc1cc(O)cnn1	337143	QYVYZFDZHJCHQQ-UHFFFAOYSA-N	126.115	0.191	0	40	ACAB	
CCSc1n[nH]c(=O)n1C	1576386	FWLJVNAVVAUFMK-UHFFFAOYSA-N	159.214	0.220	0	40	ACAB	
O=[N+]([O-])NCc1ccccc1	1668645	FJCCWUVWFDOSAU-UHFFFAOYSA-N	152.153	0.968	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C2C[C@@H]3C1[C@@H]3C2	1669168	HUVFUOHAFNPPOE-CXJSFISGSA-N	138.166	0.973	0	40	ACAB	
N[C@@H](C(=O)O)C1SCCS1	1699830	MQUMNKDULYGRPJ-VKHMYHEASA-N	179.266	0.204	0	40	ACAB	
CCOC(=O)[C@@H](C)OCC	2044009	UHKJHMOIRYZSTH-ZCFIWIBFSA-N	146.186	0.975	0	40	ACAB	
NCCCCn1ccnc1	2598094	JVZPYJSJSQIEOG-UHFFFAOYSA-N	139.202	0.622	0	40	ACAB	in-vitro
NC(=O)CC[C@@H]1CCCCN1	5566899	IUFINAOGHXYFTL-ZETCQYMHSA-N	156.229	0.394	0	40	ACAB	
Cc1ccc2c(N)nc(N)nc2n1	5641976	JPCGUPPPGMKILG-UHFFFAOYSA-N	175.195	0.498	0	40	ACAB	
CC1CCN(C(=O)CCCN)CC1	11755296	LDUMHTBWEJHBDN-UHFFFAOYSA-N	184.283	0.984	0	40	ACAB	
COC(=O)c1ccc(C=O)n1C	15217525	DJOREUNKCJRSPG-UHFFFAOYSA-N	167.164	0.624	0	40	ACAB	in-vitro
Cn1c(=O)cc(O)c2cccnc21	16363576	OECKSWZIGOPSOO-UHFFFAOYSA-N	176.175	0.639	0	40	ACAB	
CCNCCN(CC)CCNCC	19367505	ICDOTLXZHXEZNU-UHFFFAOYSA-N	187.331	0.527	0	40	ACAB	
NC(=S)CCOC[C@@H]1CCCO1	19435978	NOGWELOBZZAETQ-ZETCQYMHSA-N	189.280	0.858	0	40	ACAB	
COc1ccc(C=O)cc1OCCO	19508764	XFRMLRGPYHHCQK-UHFFFAOYSA-N	196.202	0.879	0	40	ACAB	
O=C(CO)NCC1CCCCC1	21952285	ZMKHUUUHMBYWQY-UHFFFAOYSA-N	171.240	0.675	0	40	ACAB	
O=C(O)CCC[C@@H]1CCCC(=O)N1	27558202	KOMIIPGAUWVSJY-ZETCQYMHSA-N	185.223	0.910	0	40	ACAB	
CCN1C(=O)N[C@@](C)(C2CC2)C1=O	32666287	CEKBKCRUSJSSNT-VIFPVBQESA-N	182.223	0.727	0	40	ACAB	
CN(C(=O)C1CCC1)[C@H]1CCCNC1	37470133	JMUCRRXMAZROEK-JTQLQIEISA-N	196.294	0.997	0	40	ACAB	
CN(CCO)Cc1cc(F)ccc1N	37899178	DHXCGZJVADURRN-UHFFFAOYSA-N	198.241	0.832	0	40	ACAB	
CNCC[C@@H]1CCCO1	38097261	KHXLJWOBDMGMCQ-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	in-vitro
CC(C)OC[C@H]1CNCCO1	40542843	SLPUHYSYZSKHFL-MRVPVSSYSA-N	159.229	0.400	0	40	ACAB	in-vitro
CC(C)[C@@H](N)c1nnc[nH]1	42040911	JNAWOXFYVZVZJF-RXMQYKEDSA-N	140.190	0.461	0	40	ACAB	in-vitro
NCC1CCN(c2ccncn2)CC1	44514893	SOQIYEUEAKMJCJ-UHFFFAOYSA-N	192.266	0.652	0	40	ACAB	
Nc1cc(=O)[nH]nc1Cl	45069200	PEDIULUGMVUZGG-UHFFFAOYSA-N	145.549	0.006	0	40	ACAB	
CCCn1nccc1CCN	69026995	BFOGTIQJEXKFQI-UHFFFAOYSA-N	153.229	0.794	0	40	ACAB	
CC(C)Oc1cnc(C(=O)O)cn1	70582541	VJNSNJLSAALFQE-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	in-vitro
CCCCCN(N)C(=N)N	71606844	YLOJUSNHIZMXQA-UHFFFAOYSA-N	144.222	0.246	0	40	ACAB	
Cc1nsc(N2CCCNCC2)n1	71790410	MZKLTZIEMSVRMI-UHFFFAOYSA-N	198.295	0.646	0	40	ACAB	in-vitro
CCCc1cc(=O)[nH]c(C(C)(C)N)n1	71803650	PLIAHDKKSGLJLX-UHFFFAOYSA-N	195.266	0.916	0	40	ACAB	
Cn1c(N)nc2c1CCCC2	75843695	RWDCZASGZPRKGX-UHFFFAOYSA-N	151.213	0.881	0	40	ACAB	
O=C(C[C@H]1COCCN1)c1ccco1	78210661	GYZCJDVHZYQKEU-QMMMGPOBSA-N	195.218	0.841	0	40	ACAB	in-vitro
CCO[C@@H](C)O[C@@H]1COC(=O)C1	79041964	WAKZHTQDXDWBNA-RQJHMYQMSA-N	174.196	0.701	0	40	ACAB	
C[C@@H]1CN(C2CCOCC2)CCN1	83060839	WMSMHECRTQDPAK-SECBINFHSA-N	184.283	0.459	0	40	ACAB	in-vitro
CCOCC1(C(=O)O)CCOCC1	85390583	DBWXQYPCESGLQC-UHFFFAOYSA-N	188.223	0.904	0	40	ACAB	
CC[C@@H](N)COc1nonc1C	89263556	GTEPDJXVDOOWAW-ZCFIWIBFSA-N	171.200	0.494	0	40	ACAB	
N[C@@]12CC[C@@H](CNC1)C2	96299046	SVVHTGGTQMORHI-RNFRBKRXSA-N	126.203	0.087	0	40	ACAB	
Cn1nc(C2CCNCC2)cc1O	100379789	VWRAHSKARZBQOY-UHFFFAOYSA-N	181.239	0.593	0	40	ACAB	
N[C@H]1CC[C@H](N2CCC(O)CC2)CC1	101001023	VOBPNDPHDKQZIW-AOOOYVTPSA-N	198.310	0.713	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@@H]2C(O)[C@H]2C1	106853421	FTWSDBRXBABRTG-BQBZGAKWSA-N	199.250	0.844	0	40	ACAB	
OC[C@H]1C[C@@H]2CC[C@@H]1O2	113059547	VCNMKDHFISMVQL-VQVTYTSYSA-N	128.171	0.546	0	40	ACAB	
CN1CCC[C@@H](C(=O)N(C)C)C1	141277591	GHJMFLHSVUMQMV-MRVPVSSYSA-N	170.256	0.416	0	40	ACAB	
CNC1(C)CCC(O)CC1	144230628	TUGBVCSRSWFPHG-UHFFFAOYSA-N	143.230	0.899	0	40	ACAB	
O=C1CCN[C@@H](c2ccncc2)N1	206543804	MDEUOIHERZKKNC-SECBINFHSA-N	177.207	0.190	0	40	ACAB	
COC(=O)[C@@H]1C[C@@]12CCNC2	215527205	CQWLSVPIPLWPHU-POYBYMJQSA-N	155.197	0.159	0	40	ACAB	
CC1=NO[C@](C)(C(=O)O)O1	218774593	MXAJKGNSPNLNLU-RXMQYKEDSA-N	145.114	0.167	0	40	ACAB	
OC[C@@H]1C[C@@H]1[C@@H]1CCOC1	224649015	JUDJYAKENOLQAP-GJMOJQLCSA-N	142.198	0.651	0	40	ACAB	
NC[C@]1(C(F)(F)F)CCO1	253179884	CEDGUKYOBDWHOW-BYPYZUCNSA-N	155.119	0.667	0	40	ACAB	
Cc1ccnc(O[C@H]2COC[C@H]2N)c1	585653840	AAPUDHNJUCGFRP-BDAKNGLRSA-N	194.234	0.495	0	40	ACAB	
CO[C@@H](C)CC(=O)O	397922	MXJDPWXQIVDAPH-BYPYZUCNSA-N	118.132	0.496	0	40	ACAB	in-vitro
Cc1cc(S(=O)(=O)O)ccc1O	1680002	YCOXCINCKKAZMJ-UHFFFAOYSA-N	188.204	0.947	0	40	ACAB	in-vitro
CN(C)c1nnnn1-c1nccs1	3189839	VUJPFDBPXPKIER-UHFFFAOYSA-N	196.239	0.185	0	40	ACAB	
NC[C@H](CCC(=O)O)C(F)(F)F	3864728	AERPGFVGUBZEGI-BYPYZUCNSA-N	185.145	0.988	0	40	ACAB	
C[C@H]1C[C@H](O)CC(C)(C)N1	4299075	ONDFBGMLXISNCV-BQBZGAKWSA-N	143.230	0.898	0	40	ACAB	
O=C(O)C[S@](=O)c1ccccc1	4769344	PPAUMJSTRVZNNE-GFCCVEGCSA-N	184.216	0.879	0	40	ACAB	
C[n+]1ccc(CO)cc1	5377945	BYWOUJPJTMCHNZ-UHFFFAOYSA-N	124.163	0.003	0	40	ACAB	
COc1cccc2c1O[C@H](CN)C2	5734198	JKKHSDXTQKFASE-QMMMGPOBSA-N	179.219	0.957	0	40	ACAB	
CCOc1cc[nH]c(=O)n1	8672851	NPWARRDBZOQWSE-UHFFFAOYSA-N	140.142	0.169	0	40	ACAB	
CC(=O)c1ccccc1NCC(N)=O	9338676	QXELSYYWGOSWNI-UHFFFAOYSA-N	192.218	0.786	0	40	ACAB	
NC[C@@H](CO)Cc1ccc(F)cc1	11978425	RXQAPJZAIOPHSX-VIFPVBQESA-N	183.226	0.935	0	40	ACAB	in-vitro
CNC(=O)[C@H](N)C(C)(C)C	12501387	BPKJNEIOHOEWLO-YFKPBYRVSA-N	144.218	0.106	0	40	ACAB	
OCCc1c[nH]nc1C(F)(F)F	12505876	LCGDQQZYWOMJAW-UHFFFAOYSA-N	180.129	0.963	0	40	ACAB	in-vitro
CCO/C=C/[C@@](O)(CN)C(F)(F)F	12505923	UMACIHMNGIOELS-FCJGRKLLSA-N	199.172	0.789	0	40	ACAB	in-vitro
COCCNCc1cccn1C	16382575	CJGDDTUSCTYPSQ-UHFFFAOYSA-N	168.240	0.761	0	40	ACAB	
Nc1ccn2nccc2n1	18551404	MIBPJQNRFGOOTH-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	in-vitro
NNCc1ccco1	19278843	LPGSAKMKTGSLER-UHFFFAOYSA-N	112.132	0.243	0	40	ACAB	
CC(C)(C)NC(=O)[C@@H]1CCCNC1	19411933	BSCHGEGCEXMNMO-MRVPVSSYSA-N	184.283	0.901	0	40	ACAB	
NC(=S)[C@H]1CCOC1	21958955	BHWWXQZKDBCYFH-BYPYZUCNSA-N	131.200	0.309	0	40	ACAB	in-vitro
CC[C@@H](C)OCC(=O)O	34306552	IKUWHVIKVZSENZ-RXMQYKEDSA-N	132.159	0.886	0	40	ACAB	in-vitro
C[C@H]1CCC[C@@H](C)N1C(=O)C(=O)O	35320662	UNYPMGDBBLOLHV-KNVOCYPGSA-N	185.223	0.861	0	40	ACAB	in-vitro
COC(=O)[C@@H](C)Cn1cncn1	35756752	RIMLZWKRJJKINB-LURJTMIESA-N	169.184	0.087	0	40	ACAB	
CC(C)[C@H](N)c1nnc[nH]1	42040908	JNAWOXFYVZVZJF-YFKPBYRVSA-N	140.190	0.461	0	40	ACAB	in-vitro
CCCN(CC(=O)NC)CC1CC1	48374204	VYJQNETYDHYMGS-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	
O[C@@H]([C@@H]1CCCNC1)C(F)(F)F	57219147	NKVGSTBMABUXRA-RITPCOANSA-N	183.173	0.909	0	40	ACAB	in-vitro
CC(=O)NC1CCOCC1	70227269	PFKCCZYAKVHHEE-UHFFFAOYSA-N	143.186	0.302	0	40	ACAB	
CCS(=O)(=O)/C=C/C(=O)O	80307928	ILZDLDYFUFHBAS-ONEGZZNKSA-N	164.182	0.019	0	40	ACAB	
NC[C@H]1CCC(=O)N(CC2CC2)C1	82635371	IVBAMOVSLXBPBH-SECBINFHSA-N	182.267	0.594	0	40	ACAB	
CN1CC[C@H](O)C(F)(F)C1	84309080	BSUIXAFRVBJAOF-YFKPBYRVSA-N	151.156	0.318	0	40	ACAB	
NC(=O)c1ccc2c(c1)NCC2	89209784	MCZOAPSTTZIFQS-UHFFFAOYSA-N	162.192	0.754	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1C(=O)NCC1(C)C	95725466	NLXAIUZFENMMEA-LURJTMIESA-N	185.223	0.322	0	40	ACAB	
NC(=O)[C@H]1[C@@H]2C=C[C@H](CC2)[C@H]1C(=O)O	104257911	VVIRPKPFCUBDFV-OOJXKGFFSA-N	195.218	0.385	0	40	ACAB	
Cc1cnc(NN)c(F)c1	104569053	GDAYSXGGKWOQSP-UHFFFAOYSA-N	141.149	0.815	0	40	ACAB	
O=C1CC(=O)N[C@@H](C(F)(F)F)C1	107127863	OLKWYGCQFOEDNI-SCSAIBSYSA-N	181.113	0.396	0	40	ACAB	
O=C(O)Cn1nccc1C(F)F	115711384	VXOFPCWFTDQUOS-UHFFFAOYSA-N	176.122	0.905	0	40	ACAB	
CN[C@H]1CCOC[C@@H]1F	144824735	KNIHUQZEHNEUHH-WDSKDSINSA-N	133.166	0.333	0	40	ACAB	
CN1CC[C@@H]2CCCN[C@H]21	217534979	OXTYZLXHSRSSKX-YUMQZZPRSA-N	140.230	0.648	0	40	ACAB	
CCOC[C@@H]1CNCc2ncn(C)c21	306129181	HWQWXGQHIKMNGD-QMMMGPOBSA-N	195.266	0.643	0	40	ACAB	
CC(=O)O[C@@H]1CC[C@H]1O	306756938	MWOBDFJOGPXZOH-PHDIDXHHSA-N	130.143	0.073	0	40	ACAB	
O[C@@H]1COC2(CCC2)C1	606241893	MOPMSOKOYUCNMC-LURJTMIESA-N	128.171	0.690	0	40	ACAB	
O=C(O)[C]1Cc2ccc(O)cc2CN1	1560406272	WSHZRSSKNDGYDL-UHFFFAOYSA-N	192.194	0.654	0	40	ACAB	
CO[C@@H](CCSC)CNC(C)=O	1775967832	CEDZMNOUTZANKO-QMMMGPOBSA-N	191.296	0.891	0	40	ACAB	
C[n+]1ccc(N)cc1	160232	JWTVWQUUKNZIHH-UHFFFAOYSA-O	109.152	0.093	0	40	ACAB	
Oc1on[n+]2c1Cc1ccccc1C2	1614600	CBSRUTUEQDIYGY-UHFFFAOYSA-O	189.194	0.620	0	40	ACAB	
CCOC(=O)NCCCN(C)C	1690982	KYFYKXCFZWLCAM-UHFFFAOYSA-N	174.244	0.684	0	40	ACAB	
CC(C)C(=O)OCCOCCO	1696950	IVUAQTKKOWDNQO-UHFFFAOYSA-N	176.212	0.195	0	40	ACAB	
CCOC(=O)NC(=O)CC	1730316	NFSZCRFKMVJOFF-UHFFFAOYSA-N	145.158	0.669	0	40	ACAB	
Cn1ccnc1SCCO	2570333	XMHVEJIITNFCBG-UHFFFAOYSA-N	158.226	0.505	0	40	ACAB	
C[C@@H](NC=O)c1ccccn1	6732151	WDQHLUIFRDFEMM-SSDOTTSWSA-N	150.181	0.889	0	40	ACAB	
CCCN1C[C@H](CN)CC1=O	19669250	TZAXYKXNUJBENC-ZETCQYMHSA-N	156.229	0.204	0	40	ACAB	
O=C(CO[C@@H]1CCCNC1)NC1CC1	19965412	IDDQUXXRHUDZBX-SECBINFHSA-N	198.266	0.034	0	40	ACAB	
C[C@H]1CN(C)CC[C@@H]1N	22130073	WLFDKDVGHUCVFY-BQBZGAKWSA-N	128.219	0.285	0	40	ACAB	in-vitro
C[C@H]1CN(CC[C@@H](C)N)C[C@H](C)O1	22169958	KXDWRBIAWWLYMN-UTLUCORTSA-N	186.299	0.833	0	40	ACAB	
CC[C@@H](C)C(=O)N1CCNCC1	22219543	SOBUKBHFURYFHK-MRVPVSSYSA-N	170.256	0.464	0	40	ACAB	
CCc1n[nH]c(C(=O)O)c1F	28824281	YHRGYNURXYGNCI-UHFFFAOYSA-N	158.132	0.809	0	40	ACAB	
CC(C)NC(=O)[C@@H](C)n1cncn1	32760996	FMFCFLWJIXWTQQ-SSDOTTSWSA-N	182.227	0.364	0	40	ACAB	
NCc1ccc2c(c1)NC(=O)CO2	36258774	QJJYZZOVAXLABA-UHFFFAOYSA-N	178.191	0.476	0	40	ACAB	in-vitro
c1ccc(CNC2CCNCC2)nc1	38040592	LKNNIVDYQDCXRC-UHFFFAOYSA-N	191.278	0.923	0	40	ACAB	
C[C@](N)(CO)c1ccncc1	38124598	PBHLHMMVBMRXSG-QMMMGPOBSA-N	152.197	0.248	0	40	ACAB	
CCOC(=O)[C@]12C[C@H]1CCN2	39057789	FVXMHPBISAMATP-SVRRBLITSA-N	155.197	0.302	0	40	ACAB	in-vitro
COC(=O)[C@]1(C)OC1(C)C	39087510	UKCJTRWZTQTKDO-ZETCQYMHSA-N	144.170	0.727	0	40	ACAB	
Cc1ccc2c(=O)oc(=O)n(C)c2n1	39646165	CLGNGRQWSNKXLY-UHFFFAOYSA-N	192.174	0.195	0	40	ACAB	
COC(=O)[C@H]1CCc2[nH]ncc2C1	40434121	UHWNLFBBRQNZTE-LURJTMIESA-N	180.207	0.688	0	40	ACAB	in-vitro
c1cnc(O[C@@H]2CCCNC2)cn1	40434802	FSYMLPKETODCMJ-MRVPVSSYSA-N	179.223	0.607	0	40	ACAB	
CCNCc1cc(C)nn1C	41050849	AOIYWSYFLSADJS-UHFFFAOYSA-N	153.229	0.838	0	40	ACAB	
NCCN(CC1CC1)C1CC1	41056966	UVIXQZKWDUIDEX-UHFFFAOYSA-N	154.257	0.820	0	40	ACAB	in-vitro
CC(C)OC(=O)N[C@@H]1CCCNC1	44239813	MBECHBYCMVYJDQ-MRVPVSSYSA-N	186.255	0.873	0	40	ACAB	
O=C(O)c1cncc(F)n1	60109085	LMDPXTJGCUZRAF-UHFFFAOYSA-N	142.089	0.314	0	40	ACAB	
CN1CC[C@H](n2cccn2)C1=O	70584004	XWAGGNDLDHQIMD-ZETCQYMHSA-N	165.196	0.286	0	40	ACAB	
NC(=O)c1coc(NC(=O)C2CC2)n1	70638773	LQEILSLBRBYSTQ-UHFFFAOYSA-N	195.178	0.122	0	40	ACAB	
N[C@@H](CO)CCOc1ccccc1	70884647	IFARCTHCJDXCSH-SECBINFHSA-N	181.235	0.775	0	40	ACAB	
N=c1ccc2c(N)[nH][nH]c-2c1	71261639	YHHLMQVUJKPHIX-UHFFFAOYSA-N	148.169	0.509	0	40	ACAB	
CCN(CCN)[C@@H]1CCCN(C)C1	79406189	FQBRIAFBDKOTLB-SNVBAGLBSA-N	185.315	0.361	0	40	ACAB	
CC(C)c1c(O)n2[nH]cnc2nc1=O	90764798	IZIWONQLQCKKQI-UHFFFAOYSA-N	194.194	0.247	0	40	ACAB	
Cc1nccnc1O[C@H]1CCCNC1	95069456	KPBBZBUZFKIRMV-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
C1CC2(c3nnn[nH]3)CCC1CN2	95619006	MNGDRXQZAQMCCJ-UHFFFAOYSA-N	179.227	0.188	0	40	ACAB	
CCN1C[C@]2(C)CNC[C@@](C)(C1)C2O	100003129	FZZHCHHISSHTAE-QWRGUYRKSA-N	198.310	0.299	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](CC2)[C@H]1C(=O)O	100009266	FUBZERMWPMTSEB-XUTVFYLZSA-N	196.202	0.984	0	40	ACAB	
CN1[C@@H]2CCCC[C@@H]1CC(=O)NC2	100493767	ZBIIIQFQVYILOR-RKDXNWHRSA-N	182.267	0.749	0	40	ACAB	
O=C(O)[C@H]1[C@H]2CC[C@H]1[C@@H](O)C2	105281510	VWUFGLKXNWAAIU-AXMZGBSTSA-N	156.181	0.478	0	40	ACAB	
COC(=O)[C@H]1[C@@H]2CC[C@@H]1CC2=O	196551079	KXQJZHQSNZGYQM-ATRFCDNQSA-N	168.192	0.775	0	40	ACAB	
CCNC(=O)[C@H]1CCCN(C)C1	199905177	NTFQBHKWVCPAQX-QMMMGPOBSA-N	170.256	0.464	0	40	ACAB	
C[S@@](=O)(=S)OCCCC(=O)O	205088848	HMZYXXRSLYKGQA-NSHDSACASA-N	198.265	0.159	0	40	ACAB	
CC[C@H]1C[C@@H](O)CN1CCF	217875246	MXKKVEPSYNPNCA-JGVFFNPUSA-N	161.220	0.801	0	40	ACAB	
CCCNC(=O)c1cnc(C)nc1	222585853	HHXBUSXIZQILPA-UHFFFAOYSA-N	179.223	0.925	0	40	ACAB	
C[C@@]1(O)COCC[C@@]12CCCO2	242688565	VSWYXMDMEPRAKO-BDAKNGLRSA-N	172.224	0.707	0	40	ACAB	
CON(C)C(=O)c1cc(C)cnc1O	253536403	PHYKDRKZPLYMKK-UHFFFAOYSA-N	196.206	0.729	0	40	ACAB	
Nc1nc(F)cc2nc[nH]c12	616569068	MIGQNSKJUFZRPM-UHFFFAOYSA-N	152.132	0.679	0	40	ACAB	
O=C(O)[C@@H]1CC(F)(F)CCO1	953109544	RIGSNZNOSCIMPD-BYPYZUCNSA-N	166.123	0.885	0	40	ACAB	
O=C1CS(=O)(=O)c2ncccc21	1772714948	PURUKMLQZGUQMY-UHFFFAOYSA-N	183.188	0.052	0	40	ACAB	
O=C1c2ccccc2OCN1CCO	6296	OCGPULOAWIAZQS-UHFFFAOYSA-N	193.202	0.471	0	40	ACAB	
CN(C)C(=O)Nc1cnns1	1416866	VRDXBOVPPFPUQZ-UHFFFAOYSA-N	172.213	0.632	0	40	ACAB	
C[C@H]1[C@@H](C(N)=O)C(=O)OC1(C)C	1701142	FTTNAEMJRWNKHM-WHFBIAKZSA-N	171.196	0.059	0	40	ACAB	
N=C(N)NNc1ccccc1	1757775	BJEXWFRASFTKNJ-UHFFFAOYSA-N	150.185	0.497	0	40	ACAB	
CCOC(=O)[C@@H]1CN2CCC1CC2	2579298	ZNYZKXCVJJQSEU-SECBINFHSA-N	183.251	0.891	0	40	ACAB	in-vitro
O=C1CCN2CCC[C@@H]12	3592734	WYOIGGSUICKDNZ-LURJTMIESA-N	125.171	0.424	0	40	ACAB	in-vitro
COC(=O)C(C)(C)n1cncn1	3884167	KCMRGLWXNLKKJT-UHFFFAOYSA-N	169.184	0.186	0	40	ACAB	
O=C1CCCC[C@@H]1O	4095559	ODZTXUXIYGJLMC-YFKPBYRVSA-N	114.144	0.490	0	40	ACAB	in-vitro
CC1=NN[C@](O)(C(F)(F)F)C1	4100298	GMEGKYOTGGQNMZ-SCSAIBSYSA-N	168.118	0.607	0	40	ACAB	
CC(=O)O[C@H]1CCCO1	5166601	DCMUJUQQBAFVLJ-LURJTMIESA-N	130.143	0.686	0	40	ACAB	
CC(C)N[C@@H]1CCC[C@H]1O	5520578	AZUSHKCNISJDDH-HTQZYQBOSA-N	143.230	0.898	0	40	ACAB	
O=C(O)[C@@H]1Nc2ccccc2NC1=O	5593969	QUUDQDSWVWOIPR-SSDOTTSWSA-N	192.174	0.504	0	40	ACAB	
CN(C)C1=NC(=N)CS1	5868094	UJKAEIFMBFSUMJ-UHFFFAOYSA-N	143.215	0.628	0	40	ACAB	
COC(=O)/C=C\c1cc[n+]([O-])cc1	17140140	DGHMDPNFHHHDDN-IHWYPQMZSA-N	179.175	0.506	0	40	ACAB	
CCCn1cc(C(=O)O)ccc1=O	21813711	KLISMKSMZIMPCD-UHFFFAOYSA-N	181.191	0.957	0	40	ACAB	
O=C(O)c1occc(=O)c1O	26973446	XZUDOWCTKOXYCZ-UHFFFAOYSA-N	156.093	0.044	0	40	ACAB	
COC(=O)[C@H](C)C[C@H](C)C(=O)O	32216386	TXVYGBGEKZBRST-NTSWFWBYSA-N	174.196	0.906	0	40	ACAB	
O=C1NC(=O)C2(CCCCC2)O1	32302881	ZDWSKPIXIMGXQX-UHFFFAOYSA-N	169.180	0.956	0	40	ACAB	
CCOC(=O)[C@@H]1CNCC[C@H]1C	34119838	RHZNGIWPRAAMNE-HTQZYQBOSA-N	171.240	0.795	0	40	ACAB	
CN1CC=C[C@H](CO)C1	34432745	OPGWYRUHXLGFBY-ZETCQYMHSA-N	127.187	0.097	0	40	ACAB	
NCCC(F)F	37755420	ITYSTTQEKQMPKF-UHFFFAOYSA-N	95.092	0.600	0	40	ACAB	in-vitro
C[C@@](N)(CO)c1ccncc1	38124597	PBHLHMMVBMRXSG-MRVPVSSYSA-N	152.197	0.248	0	40	ACAB	
Cc1ccc(O)c(-n2cnnn2)c1	38478410	MDBBXCCZFCNCQC-UHFFFAOYSA-N	176.179	0.676	0	40	ACAB	
Cc1ccc(C(N)=O)n1C	39063625	ANOUHTITMWZCEC-UHFFFAOYSA-N	138.170	0.432	0	40	ACAB	in-vitro
Nc1cc(F)ccc1N1CC[C@H](O)C1	42783216	ZSFZQJHYYUIAGD-QMMMGPOBSA-N	196.225	0.979	0	40	ACAB	
O=Cc1c[nH]c2[nH]ccc(=O)c12	44712594	OCFFEPKNSVAYCL-UHFFFAOYSA-N	162.148	0.669	0	40	ACAB	
NC[C@@H](CO)CC1CC1	51690865	IZKPVKQWPXRXDT-ZETCQYMHSA-N	129.203	0.354	0	40	ACAB	
Nc1nsc(C2CC2)n1	70838974	RTIQQISXSFOOIK-UHFFFAOYSA-N	141.199	0.998	0	40	ACAB	
O=C(O)[C@@H]1C[C@H](OC(F)(F)F)CN1	71792889	KNQAAVYPDKAZPC-IMJSIDKUSA-N	199.128	0.338	0	40	ACAB	
CCOC(=O)c1c[nH]c(=O)c(C)c1	75570449	JHCSTTZXOPMLAN-UHFFFAOYSA-N	181.191	0.860	0	40	ACAB	
Cc1cc(=O)[nH]c(C)c1CN	82631835	CULGJKPWSXRRAE-UHFFFAOYSA-N	152.197	0.450	0	40	ACAB	
N[C@H]1CCC[C@](F)(C(=O)O)C1	88613800	IXRFMWUWIIPPMI-CAHLUQPWSA-N	161.176	0.681	0	40	ACAB	
O=C(O)c1ccc(C2(O)COC2)cc1	95627025	YCQNBUUXBNUQHS-UHFFFAOYSA-N	194.186	0.603	0	40	ACAB	
O=C(O)[C@@]1(C2CC2)CCCCN1	96509609	DAECXAVCZKBOBQ-VIFPVBQESA-N	169.224	0.993	0	40	ACAB	
OC1C2[C@H]3C4C5[C@H]2[C@@H]5C1[C@H]43	104289225	OBPQREKYKZQVQV-XBNGYSGYSA-N	134.178	0.345	0	40	ACAB	
CN1CC[C@H](O)[C@@H](F)C1	147268205	HYJMPMKNCACNOC-WDSKDSINSA-N	133.166	0.021	0	40	ACAB	
COC(=O)Nc1ccc(CN)nc1	199824121	WTJJQBDYQMFPNG-UHFFFAOYSA-N	181.195	0.719	0	40	ACAB	
C[C@@H](O)[C@H]1C[C@@H](F)CN1	216346089	PEWJKGJOICHTCR-HSUXUTPPSA-N	133.166	0.067	0	40	ACAB	
N[C@@H]1C[C@@H]2CC[C@@H]1[C@@H]2C(=O)O	216499126	ADRXIUGRBQVNBG-VWDOSNQTSA-N	155.197	0.444	0	40	ACAB	
CCNc1cc(NCCN)nc(C)n1	217507001	PJBOEURFNSSBFD-UHFFFAOYSA-N	195.270	0.587	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2C(=O)CCC[C@@H]2N1	247352769	CNALBBGKYSDUIL-ACZMJKKPSA-N	183.207	0.171	0	40	ACAB	
CCNC(=O)CSc1cnn(C)c1	257173803	XLEBXPBJKKKSFD-UHFFFAOYSA-N	199.279	0.648	0	40	ACAB	
NC1CCN(c2cnsn2)CC1	409421799	VGCYSESQLPLPAD-UHFFFAOYSA-N	184.268	0.466	0	40	ACAB	
CC(C)(C)N[C@H]1CC[C@H]1O	575537073	FTQAUUNMMOYCSX-NKWVEPMBSA-N	143.230	0.898	0	40	ACAB	
N[C@@H]1COC[C@H]1Oc1nccs1	585650510	AQAFFNGBGVLFQT-PHDIDXHHSA-N	186.236	0.248	0	40	ACAB	
CC1([C@@H]2CCOC2=O)OCCO1	163401	NKWSNJKDBPIKDZ-ZCFIWIBFSA-N	172.180	0.313	0	40	ACAB	
C[C@H]1C[C@H](C)OC(CO)O1	393326	JDXMZSMWSDZIFX-WDSKDSINSA-N	146.186	0.519	0	40	ACAB	
CCOc1cnn(C)c(=O)c1Cl	1403510	XPIMLJKEDCWECP-UHFFFAOYSA-N	188.614	0.832	0	40	ACAB	
CCCC[C@@H]1CC(=O)N[C@@H]1C(=O)O	4897368	LIZIEVANDVAGMD-SVRRBLITSA-N	185.223	0.766	0	40	ACAB	
CC(=O)[C@H](N)C(C)C	5963225	LQKJPBCCNFJUCX-ZCFIWIBFSA-N	115.176	0.559	0	40	ACAB	
O=C(O)c1cnn(CC(F)F)c1	12395172	MJXAOXMNTADKJZ-UHFFFAOYSA-N	176.122	0.846	0	40	ACAB	
O=S(=O)(NC1CC1)c1cccnc1	12536993	JHNQZTQRRKLZNI-UHFFFAOYSA-N	198.247	0.522	0	40	ACAB	in-vitro
Cc1cccc([C@@H]2NC(=O)NC2=O)c1	13547234	QQFXJIUQTZJJHI-QMMMGPOBSA-N	190.202	0.876	0	40	ACAB	
CC[C@@]1(C)OC(=O)C[C@@H]1C(=O)O	14000586	BDBXSROXDJGCEC-SVGQVSJJSA-N	172.180	0.803	0	40	ACAB	in-vitro
C[C@@H]1CCCN(C(=O)[C@@H](C)N)C1	19475140	RHRGYSCEYCBJMG-HTQZYQBOSA-N	170.256	0.592	0	40	ACAB	
c1cnc([C@@H]2CCCNC2)cn1	19686414	VHWCZTHVHRQAOS-MRVPVSSYSA-N	163.224	0.944	0	40	ACAB	
Cc1noc(CCCN)n1	21949711	YEKKCMQUYOKDQD-UHFFFAOYSA-N	141.174	0.269	0	40	ACAB	in-vitro
COc1ccccc1[C@@](C)(O)CN	32007527	BERSBVNXWAIBSI-JTQLQIEISA-N	181.235	0.861	0	40	ACAB	
Nc1cnnn1Cc1ccccc1	34925428	QRRQLTWAXIGSDK-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
CCNC(=O)N[C@H]1CCCNC1	36949279	LVRXBAMYWHSMJS-ZETCQYMHSA-N	171.244	0.058	0	40	ACAB	
OCc1cccn2nccc12	38233967	DZHGXBCKXKTZOX-UHFFFAOYSA-N	148.165	0.827	0	40	ACAB	
OCCCC1COC1	39017082	WBFRPUZTMGJPDQ-UHFFFAOYSA-N	116.160	0.405	0	40	ACAB	
CO[C@@H]1C=C[C@H](O)C1	39147337	ABYAXJPWNDLTMQ-NTSWFWBYSA-N	114.144	0.322	0	40	ACAB	
CCC(=O)OC[C@H]1CCCNC1	42768944	RLTCSJMXSSCIGM-QMMMGPOBSA-N	171.240	0.939	0	40	ACAB	
NC(=O)c1cccc(O)c1N	59661776	MXUVTOSMGWXSHH-UHFFFAOYSA-N	152.153	0.073	0	40	ACAB	in-vitro
CN1C[C@@H]2CNC[C@@H](C2)C1	62709940	CSRBWSGDNSONNP-OCAPTIKFSA-N	140.230	0.158	0	40	ACAB	
Nc1c(F)cccc1S(N)(=O)=O	70191435	UZOLOTOICIUMRH-UHFFFAOYSA-N	190.199	0.055	0	40	ACAB	in-vitro
Nc1nc(Cl)cnc1C(=O)O	71257223	QSLXZTVOEMVHSL-UHFFFAOYSA-N	173.559	0.410	0	40	ACAB	
CC1(C)[C@@H](O)CC[C@@H]1C(=O)O	72207076	GGHWLIFCHQALID-RITPCOANSA-N	158.197	0.868	0	40	ACAB	
O[C@@H]1C[C@H]2C=C[C@H]1C2	100112082	MKOSBHNWXFSHSW-LYFYHCNISA-N	110.156	0.943	0	40	ACAB	
Cn1ncc(C=O)c1[N+](=O)[O-]	117921269	LBCUDCPFENJOAJ-UHFFFAOYSA-N	155.113	0.141	0	40	ACAB	
CN[C@H]1CCOC[C@H]1F	144825084	KNIHUQZEHNEUHH-RITPCOANSA-N	133.166	0.333	0	40	ACAB	
CCOC(=O)[C@@]12CNCC[C@H]1C2	218418008	YBKIYPUZUSZZFL-CBAPKCEASA-N	169.224	0.549	0	40	ACAB	
CC[C@@]1(C)CC1(CO)CO	256050436	FABGWQMSQVAMNG-ZETCQYMHSA-N	144.214	0.777	0	40	ACAB	
CCOC(=O)[C@@H]1CC2(CC2)CN1	256050888	GWUNCPVCIYBRIV-ZETCQYMHSA-N	169.224	0.692	0	40	ACAB	
O[C@H]1COCC1(F)F	259929455	PVWAPSUNVVAGKE-VKHMYHEASA-N	124.086	0.013	0	40	ACAB	
Cc1nnc(O[C@@H]2CCN(C)C2)s1	585651759	HCHMXUUTKGDCBY-SSDOTTSWSA-N	199.279	0.929	0	40	ACAB	
N[C@H]1CC[C@@H](N)c2ncccc21	1772820970	VBMBGAAHJVDWMX-JGVFFNPUSA-N	163.224	0.875	0	40	ACAB	
CC[C@@H](C)NC[C@H](C)O	1716814	XTYWGSDRLPZAQF-RQJHMYQMSA-N	131.219	0.755	0	40	ACAB	
COC(=O)[C@H](C)NC(=O)C(C)(C)C	2683868	OTUZHOXNCVOSAC-LURJTMIESA-N	187.239	0.710	0	40	ACAB	
COc1ccc(F)cc1[C@@H](N)C(=O)O	3676852	HAHPJMDTPGTVGQ-MRVPVSSYSA-N	199.181	0.919	0	40	ACAB	in-vitro
O=C1CCCN1CC[P@@H](=O)O	4535451	HSPFDUMYLXLKCU-UHFFFAOYSA-N	177.140	0.076	0	40	ACAB	
O=c1ccnc(NC[C@H]2CCCO2)[nH]1	5595278	KHTRUZJKHYXGHR-SSDOTTSWSA-N	195.222	0.361	0	40	ACAB	
OCCc1ccco1	19729362	MZQBNTYWHOHSMS-UHFFFAOYSA-N	112.128	0.814	0	40	ACAB	in-vitro
O=S1(=O)CCN(CC2CC2)CC1	20218998	NWEGBHIHWJAJLB-UHFFFAOYSA-N	189.280	0.127	0	40	ACAB	
C[C@@H](CN)N1C[C@@H](C)O[C@H](C)C1	22920549	RNSSMMIAROTMLD-DJLDLDEBSA-N	172.272	0.443	0	40	ACAB	in-vitro
OCc1ccnc2nc[nH]c12	26460424	HTZLGWDAFVWCKM-UHFFFAOYSA-N	149.153	0.450	0	40	ACAB	
C[C@H]1CCCN([C@@H](C)C(N)=O)C1	32023535	PNFJLSHWBWNVQQ-YUMQZZPRSA-N	170.256	0.592	0	40	ACAB	
CCC1=C(C)C(=O)NC1	33836298	ONWVNPNVIDSBDZ-UHFFFAOYSA-N	125.171	0.843	0	40	ACAB	
COc1ccc([C@H](N)CN)cc1	35677120	YLLORXQFHZAMRT-SECBINFHSA-N	166.224	0.654	0	40	ACAB	
O=C(O)[C@H]1C[C@H]1C(=O)N1CCCC1	37460622	ZAVZAYGIZJDVDE-RQJHMYQMSA-N	183.207	0.330	0	40	ACAB	
CN1CCCCS1(=O)=O	38888820	ANVUCPZCQYCSTF-UHFFFAOYSA-N	149.215	0.042	0	40	ACAB	
Nc1cnnn1-c1ccccc1	39280728	YDXSWXCCLCCENV-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
Nc1c[nH]nc1C(=O)NCC1CC1	62810521	WCDCNEDCPGGTQX-UHFFFAOYSA-N	180.211	0.132	0	40	ACAB	
NN1CCC[C@@H](F)C1	79033398	NITPPSSHSNSDOU-RXMQYKEDSA-N	118.155	0.294	0	40	ACAB	
CCO[C@H](C)O[C@H](CO)CCO	79041955	SNYNSRJHDYPCHN-YUMQZZPRSA-N	178.228	0.129	0	40	ACAB	
O=C(N[C@H]1CC=CCC1)c1cnn[nH]1	82730620	QHCIIXNFGSTFSN-ZETCQYMHSA-N	192.222	0.643	0	40	ACAB	
Cn1ncc2ncc(C(=O)O)cc21	84308547	CXYQOQCZHGXBOW-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
COC(=O)c1cnccc1C=O	85400362	KSCBDGFMNZSRLY-UHFFFAOYSA-N	165.148	0.681	0	40	ACAB	
COC(=O)c1cncc(O)c1C(=O)O	86863992	FKQSWXYNBLIEFT-UHFFFAOYSA-N	197.146	0.272	0	40	ACAB	
COCOCCC(=O)O	88189692	AXTQPVLFIFFQJW-UHFFFAOYSA-N	134.131	0.082	0	40	ACAB	
C[C@@H]1NC[C@@H]2CNC[C@H]1C2	95093789	ZDROCEAHXDPUQC-BIIVOSGPSA-N	140.230	0.204	0	40	ACAB	
O=C1C2[C@H]3C4C5[C@H]2[C@@H]5C1[C@@H]43	101048221	FDUXMPPITMPOKI-ISZUNDEFSA-N	132.162	0.553	0	40	ACAB	
NC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	104077109	XUFVQYYHZUXUKV-ACZMJKKPSA-N	154.213	0.843	0	40	ACAB	
CC(C)CN1C[C@H]2CON[C@H]2C1	107746389	HMOHEDLKZLBLQH-IUCAKERBSA-N	170.256	0.478	0	40	ACAB	
O=C1C[C@H]2CC[C@H]1[C@@H]2C(=O)O	140938688	TUPCIGSDBIBQQS-WYDQCIBASA-N	154.165	0.686	0	40	ACAB	
COC(=O)[C@H]1CCC(=O)N(C(C)C)C1	218288890	OJJSUSSGWMDSMJ-QMMMGPOBSA-N	199.250	0.806	0	40	ACAB	
Cc1nc(O)c2c(CN)c[nH]c2n1	256051452	JFUNEABJMYTDJC-UHFFFAOYSA-N	178.195	0.431	0	40	ACAB	
Cn1ncc2c1CC[C@H](C(=N)N)C2	575425607	ULOQOFOXLQTKKZ-LURJTMIESA-N	178.239	0.461	0	40	ACAB	
CSc1nc(=O)[nH]nc1C	162706	QAUDRLYWVFASED-UHFFFAOYSA-N	157.198	0.195	0	40	ACAB	
CC(=O)Cn1ccccc1=O	1586180	DNWCFHPNPFWSHB-UHFFFAOYSA-N	151.165	0.437	0	40	ACAB	in-vitro
O[C@H]1CC=CC[C@@H]1O	1602019	NWVFBFHOQGKOIF-WDSKDSINSA-N	114.144	0.058	0	40	ACAB	
CC(C)NC(=O)/C=C/C(=O)O	1671516	HPDQADRQTVTWTP-ONEGZZNKSA-N	157.169	0.152	0	40	ACAB	in-vitro
C[n+]1ccccc1C[n+]1ccccc1	1673057	GOEOIAXJNIPDIL-UHFFFAOYSA-N	186.258	0.847	0	40	ACAB	
COC(=O)[C@@H](CC(=O)O)C(C)C	2572888	VHOGSWBAPDPWTG-LURJTMIESA-N	174.196	0.906	0	40	ACAB	
CO[C@@H]1CCCCN1C=O	3860551	GMXVFNHJKDDELJ-SSDOTTSWSA-N	143.186	0.601	0	40	ACAB	
Cc1ccc(NS(C)(=O)=O)nc1	6306506	IPXZXVIODOYMIB-UHFFFAOYSA-N	186.236	0.762	0	40	ACAB	
C[C@@H]1CC(=O)Nc2nc(N)ncc21	6437640	LZDKGTQQOOORPW-SCSAIBSYSA-N	178.195	0.505	0	40	ACAB	
Cc1ccc([C@@H](N)[C@@H](O)C(=O)O)cc1	8700631	MXALXDNRLYPVEU-RKDXNWHRSA-N	195.218	0.440	0	40	ACAB	
COC(=O)c1cnn(CC(F)F)c1	12397039	VPWUWZKQDDLAJI-UHFFFAOYSA-N	190.149	0.935	0	40	ACAB	
O=C1CC(=O)NC(c2ccccc2)=N1	16477992	BXXMMIMXZYATIO-UHFFFAOYSA-N	188.186	0.480	0	40	ACAB	
C1CO[C@@H](CC2CC2)CN1	18855557	IQCFSGDJEXIASE-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	
OCCc1cc([C@@H]2CCNC2)ncn1	19686852	IWLGWJYZEJKLHD-MRVPVSSYSA-N	193.250	0.088	0	40	ACAB	
C[C@H](Cn1ccnc1)C(=O)O	19894155	JKEHSSYAQUWUCK-ZCFIWIBFSA-N	154.169	0.604	0	40	ACAB	
CCCCNCCC(=O)O	20303529	BTKUVAFAEJMOIG-UHFFFAOYSA-N	145.202	0.851	0	40	ACAB	
OCCc1ccc(OC[C@H]2CO2)cc1	22016645	XGTFFRCLROZLAD-NSHDSACASA-N	194.230	0.999	0	40	ACAB	in-vitro
NCc1ccn2c1CCC2	24405725	KMXAMVSUGXWMCU-UHFFFAOYSA-N	136.198	0.893	0	40	ACAB	
CCn1nnc2c(S)ncnc21	26423254	CYGRXZYWTPYCEK-UHFFFAOYSA-N	181.224	0.530	0	40	ACAB	
CC(C)[C@H](O)C1(CO)CC1	32227404	ZMQPBAKSPGTRII-ZETCQYMHSA-N	144.214	0.776	0	40	ACAB	
O=c1ccc(-c2nnco2)c[nH]1	32625231	IHIZAFFHUCXEEG-UHFFFAOYSA-N	163.136	0.425	0	40	ACAB	
C=C=CN1CCOC1=O	39073851	CZSZJMQGRCDCLT-UHFFFAOYSA-N	125.127	0.737	0	40	ACAB	
N=C(N)c1cncs1	39134449	CENALTKWKHZDJV-UHFFFAOYSA-N	127.172	0.427	0	40	ACAB	in-vitro
C[C@@H](N)CCCCO	39284930	OLHAHFKZASPGCF-ZCFIWIBFSA-N	117.192	0.496	0	40	ACAB	
CC(C)(C)[C@@H](O)CCN	40537851	IUKICUAZNUHIDR-LURJTMIESA-N	131.219	0.742	0	40	ACAB	in-vitro
CNC(=O)c1cnc(C)s1	47843666	PUIJVJNJITYIIM-UHFFFAOYSA-N	156.210	0.811	0	40	ACAB	in-vitro
CNC(=O)c1ncccc1F	75852501	NQOYIBPRYRLYIJ-UHFFFAOYSA-N	154.144	0.580	0	40	ACAB	
COC(=O)C1=NOC2(CCNCC2)C1	95348099	HMYFWMSOVPGNGT-UHFFFAOYSA-N	198.222	0.058	0	40	ACAB	in-vitro
CCC[C@H]1C(=O)NN=C1C	100018774	FDIDKUSZKOGUBJ-ZCFIWIBFSA-N	140.186	0.908	0	40	ACAB	
N[C@]12CC[C@@H](CC1=O)C2	100180309	HTTYNQOAZQAZJT-FSPLSTOPSA-N	125.171	0.457	0	40	ACAB	
CCOC(=O)[C@@H]1[C@H]2CCO[C@H]21	101275738	WPWZXGZTADPNQW-FSDSQADBSA-N	156.181	0.584	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C(=O)N2CCC1CC2	103016158	BRFALJOGPCIHHQ-ZETCQYMHSA-N	183.207	0.028	0	40	ACAB	
Nc1ccc(-c2c[nH]c(=O)[nH]2)cc1	108290977	HBNFLGPICJTVPP-UHFFFAOYSA-N	175.191	0.952	0	40	ACAB	
N[C@H]1CNCC12CCCCC2	140633636	JQYIZSBKOZYAQL-QMMMGPOBSA-N	154.257	0.867	0	40	ACAB	
CCN(CC)CCN[C@@H]1CCC[C@H]1N	218873024	RDTPHUODLJPWJK-GHMZBOCLSA-N	199.342	0.798	0	40	ACAB	
Nn1c(C2CC2)nnc1C1CC1	225148530	NWBQXQDLYPIPAU-UHFFFAOYSA-N	164.212	0.747	0	40	ACAB	
COC(=O)[C@@H](C)n1cc(CF)nn1	225808473	BLJWAGOCBNOTIP-RXMQYKEDSA-N	187.174	0.482	0	40	ACAB	
COC(=O)c1ncc2n1CCC[C@H]2O	261302879	RRNYEXBFUBTNHE-SSDOTTSWSA-N	196.206	0.497	0	40	ACAB	
CC1(C(=O)N[C@@H]2CCOC[C@H]2O)CC1	629234537	LSKRBOWUHRKWTM-HTQZYQBOSA-N	199.250	0.053	0	40	ACAB	
Cc1cccc2nc(N)n(CCO)c12	675082038	RLDKNCJMFGRCLS-UHFFFAOYSA-N	191.234	0.919	0	40	ACAB	
Cn1cnc(C(=O)N2CC=CCC2)c1	679326717	ROIZITSMKIAPAI-UHFFFAOYSA-N	191.234	0.822	0	40	ACAB	
CC1(C)C(=O)[C@]2(C(N)=O)CC[C@H]1C2	352907	ARHOEOKKPODXSC-WKEGUHRASA-N	181.235	0.867	0	40	ACAB	
CCC(=O)c1c[nH]c(C(=O)NC)c1	1394991	CWMKCPQGJKUMBN-UHFFFAOYSA-N	180.207	0.967	0	40	ACAB	
Cc1n(C)c(=O)c2ccccc2[n+]1C	1556710	YETSLTKTMLNMMJ-UHFFFAOYSA-N	189.238	0.671	0	40	ACAB	
CC(=O)[C@H]1C[C@@H](C)OC1=O	1678063	PNRIRUUSCZDXEP-INEUFUBQSA-N	142.154	0.527	0	40	ACAB	
O=C(O)[C@@H]1CC=C[C@H]2COC(=O)[C@H]21	1716911	OHHBJKDDGFPHQB-RRKCRQDMSA-N	182.175	0.436	0	40	ACAB	
Cc1c[n+]([O-])c(C)cn1	2556460	JXYUJHIUMUUOJM-UHFFFAOYSA-N	124.143	0.332	0	40	ACAB	
Nc1nc([C@@H]2CCCO2)n[nH]1	3723183	OJIFHKUSANJPAO-BYPYZUCNSA-N	154.173	0.238	0	40	ACAB	
CCC(=O)NC1=NCCS1	4134608	ZRVQMYBTULSIGN-UHFFFAOYSA-N	158.226	0.615	0	40	ACAB	
CCN1C[C@@H](O)C[C@@H](C)C1	4343929	ANOMDXFRYJKQTQ-SFYZADRCSA-N	143.230	0.709	0	40	ACAB	
CCN(CCN(C)N=O)N=O	4743746	USSIIDQJYJEEQE-UHFFFAOYSA-N	160.177	0.603	0	40	ACAB	
Nc1csnn1	4945770	CUWHXIJMTMMRTI-UHFFFAOYSA-N	101.134	0.120	0	40	ACAB	in-vitro
CCOC(=O)Cc1n[nH]c(C)n1	5553854	VAONPPCFYKJZBF-UHFFFAOYSA-N	169.184	0.219	0	40	ACAB	in-vitro
COc1ccc(C(=O)NCCN)cc1	5879972	MVDTXHHGMXWCRJ-UHFFFAOYSA-N	194.234	0.384	0	40	ACAB	in-vitro
O=c1[nH]ccn2nc3c(c12)CCCC3	8804338	YQKBERUHRFHVMR-UHFFFAOYSA-N	189.218	0.901	0	40	ACAB	
C[C@H]1CN[C@H](C)C[C@H]1O	13138386	JDAPNCWTYAIVCT-RRKCRQDMSA-N	129.203	0.365	0	40	ACAB	
O=C(O)[C@H]1CSC(C2CC2)=N1	13577355	YCFLERREGSMAGS-RXMQYKEDSA-N	171.221	0.995	0	40	ACAB	
C[C@@H]1CC[C@@H](NN2CCN(C)CC2)C1	19169844	RLNMTOWGZNQNQT-GHMZBOCLSA-N	197.326	0.927	0	40	ACAB	
NNCc1ccc(O)cc1	19172835	DFKKJQABUJCNLE-UHFFFAOYSA-N	138.170	0.356	0	40	ACAB	
C[C@@H]1CCC[C@@H](C(N)=O)N1	19483542	HFYKELFWTYUAGF-RITPCOANSA-N	142.202	0.002	0	40	ACAB	
CC(C)[C@H](N)CN(C)C	20074029	ZKUQESYHKKBVDE-SSDOTTSWSA-N	130.235	0.531	0	40	ACAB	in-vitro
CCOC(=O)c1cc(N)nn1CC	20314035	OGRGESNNEZJZHL-UHFFFAOYSA-N	183.211	0.662	0	40	ACAB	
COC(=O)C[C@H](N)c1ccco1	26515744	BUQRVIRMBKZVQH-LURJTMIESA-N	169.180	0.843	0	40	ACAB	
N[C@H]1CCOc2ccccc2[C@H]1O	34519116	YRMMRFYPKHSIDT-WCBMZHEXSA-N	179.219	0.830	0	40	ACAB	
Cc1noc(C(C)(C)N)n1	40911392	AEBOLOPWWMZLBL-UHFFFAOYSA-N	141.174	0.572	0	40	ACAB	in-vitro
C1CNCCN([C@@H]2CCOC2)C1	69606363	ZRJYUOMOFFITIM-SECBINFHSA-N	170.256	0.071	0	40	ACAB	
CCCC1=NO[C@H](CN)C1	69978266	FNHIQJVIIMATFJ-ZETCQYMHSA-N	142.202	0.890	0	40	ACAB	
COC(=O)c1cc(C(=O)O)no1	76598420	KBAOVIWEXKKXHA-UHFFFAOYSA-N	171.108	0.159	0	40	ACAB	
NCC[C@H]1CCOC2(COC2)C1	82400489	WBXBIRMOUKHJGP-QMMMGPOBSA-N	171.240	0.531	0	40	ACAB	
Cn1cc(N)c(C(=O)N2CCCC2)n1	83744698	RMQZNHAHPLODDK-UHFFFAOYSA-N	194.238	0.238	0	40	ACAB	in-vitro
OC[C@H]1CNC[C@@H]1c1ccccn1	96663771	PPICTTPSAMOPEL-BDAKNGLRSA-N	178.235	0.377	0	40	ACAB	
C1C[C@@H]2NCCN3CCO[C@@H](C1)[C@@H]23	101926380	LTOFDPPBDAZZBV-LPEHRKFASA-N	182.267	0.212	0	40	ACAB	in-vitro
C[C@@H]1SCC[C@@H]1NN	104557704	BPJRVIPEWQMIGZ-WHFBIAKZSA-N	132.232	0.344	0	40	ACAB	
NC[C@H]1[C@H]2COCC[C@@H]21	110748964	WDONDCVYDPRSRT-QYNIQEEDSA-N	127.187	0.228	0	40	ACAB	
COC(=O)[C@]12CNCC[C@@H]1C2	141008169	JMMJRILZEANEKT-HTRCEHHLSA-N	155.197	0.159	0	40	ACAB	
Cc1ccc2nc(C(N)=O)cn2c1	196316963	XQPMMOXVHSOPMF-UHFFFAOYSA-N	175.191	0.742	0	40	ACAB	
CN(C)c1ncncc1F	1143469471	HNOMPCSEXZGZAU-UHFFFAOYSA-N	141.149	0.682	0	40	ACAB	
CCc1ncc(C=O)[nH]1	164927	QXWHYVOBYWYFHA-UHFFFAOYSA-N	124.143	0.785	0	40	ACAB	
N=C(N)N1CCNc2ccccc2C1	1566289	UHBRXVWSEOVVBM-UHFFFAOYSA-N	190.250	0.808	0	40	ACAB	
c1c[nH]c(CN2CCOCC2)n1	1705809	AKCDXDJPRPTLCF-UHFFFAOYSA-N	167.212	0.242	0	40	ACAB	in-vitro
C[C@@H](O)CC[C@@H](O)CCCO	1769353	VPJIDASIZYCWGX-SFYZADRCSA-N	162.229	0.281	0	40	ACAB	
CN(C)P(C)(=O)N(C)C	4352582	YRWJRJCUZYGLPN-UHFFFAOYSA-N	150.162	0.933	0	40	ACAB	
CC1=CC2=NC(=O)CC(=O)N2C=C1	5296426	YZEPPXWJRMSDLI-UHFFFAOYSA-N	176.175	0.617	0	40	ACAB	
CCOC(=O)N[C@H]1CN2CCC1CC2	5830351	YFWYOKRKIOWLBK-VIFPVBQESA-N	198.266	0.827	0	40	ACAB	
O=C1CNC(=S)N1c1cccnc1	15082169	HIEXRGYTXFBUMZ-UHFFFAOYSA-N	193.231	0.303	0	40	ACAB	
CC(C)[C@H](N)CN1CCOCC1	19852430	ALZXZHUXSVMNLQ-SECBINFHSA-N	172.272	0.302	0	40	ACAB	in-vitro
CC(C)(C)NC(=O)N[C@H]1CCCNC1	20256849	QCIMGEFADJUJSD-QMMMGPOBSA-N	199.298	0.836	0	40	ACAB	
C/C(=C/N(C)C)[N+](=O)[O-]	20387724	ITBWVFOELDYSGW-PLNGDYQASA-N	130.147	0.686	0	40	ACAB	
C[C@@H](NC[C@@H]1CCCO1)C(=O)O	22122464	UYRRLWCTYDIUOL-RQJHMYQMSA-N	173.212	0.228	0	40	ACAB	
O=Cc1cc(Cl)ncn1	26461796	VFORWTKKMGPWFM-UHFFFAOYSA-N	142.545	0.943	0	40	ACAB	
CN[C@@H](C(N)=O)c1ccc(C)cc1	37869930	ANDLUSUMGBYRJQ-SECBINFHSA-N	178.235	0.741	0	40	ACAB	
CC(C)(C)CCS(N)(=O)=O	38136977	AFODNAMKZDWBCK-UHFFFAOYSA-N	165.258	0.711	0	40	ACAB	in-vitro
Cn1c(Cl)cnc1CC(N)=S	38342433	IYUSTRWYBNIMOS-UHFFFAOYSA-N	189.671	0.902	0	40	ACAB	in-vitro
CNCCNCc1ccccn1	38860896	ZGELEKWHABCERO-UHFFFAOYSA-N	165.240	0.391	0	40	ACAB	
CCOC(=O)C12CC(CN1)C2	39115610	RUCDDOOHCCWORH-UHFFFAOYSA-N	155.197	0.302	0	40	ACAB	
CC(C)CN1CCNC(=O)C1	40018136	WBSNVSLRPWKFSD-UHFFFAOYSA-N	156.229	0.074	0	40	ACAB	
OCCNC1=NCCCC1	40163963	LFKJOMIEDNRNNF-UHFFFAOYSA-N	142.202	0.151	0	40	ACAB	
FCCOC[C@H]1CCCNC1	42775858	PTJCKQSFVICZMW-QMMMGPOBSA-N	161.220	0.972	0	40	ACAB	
OC1CCN([C@@H]2CCCNC2)CC1	42783281	FDUZEWRIOMPOJK-SECBINFHSA-N	184.283	0.195	0	40	ACAB	
C[C@@H](C(=O)O)c1cnn(C)c1	44497282	RAVRFCWUMKSDAN-RXMQYKEDSA-N	154.169	0.608	0	40	ACAB	
COC(=O)[C@H](C)NCC(F)F	49358962	UQXPNOHXGYWNOO-BYPYZUCNSA-N	167.155	0.403	0	40	ACAB	
CN[C@@H](C(=O)O)C1CCOCC1	52178972	NQXXWQXRQRATNQ-SSDOTTSWSA-N	173.212	0.086	0	40	ACAB	
NC[C@@H]1CCCN1c1cccnn1	53663462	QBYSLLHNRZLIEH-QMMMGPOBSA-N	178.239	0.404	0	40	ACAB	in-vitro
CNC(=O)CCc1nc(C(C)C)no1	58341707	RWGKVFRKCQEREL-UHFFFAOYSA-N	197.238	0.872	0	40	ACAB	
COc1c(O)ccc(C=O)c1O	62718317	HOFPWODHZJNTBF-UHFFFAOYSA-N	168.148	0.919	0	40	ACAB	
C[C@H](N)c1ccc(O)nc1	72225658	MYLBRKFTWPKTNN-YFKPBYRVSA-N	138.170	0.807	0	40	ACAB	
O[C@@H]1CO[C@@H]1c1nccs1	73632189	DNJOGYIBYIJGCC-UHNVWZDZSA-N	157.194	0.575	0	40	ACAB	
COC(=O)c1ncc(Cl)nc1N	79058183	XWKQJSXIVZCCKK-UHFFFAOYSA-N	187.586	0.499	0	40	ACAB	in-vitro
COC1CCC(NCCO)CC1	79391962	SSNQQMMAGJPTAQ-UHFFFAOYSA-N	173.256	0.526	0	40	ACAB	
Cn1nc2c(c1C(=O)O)COCC2	84309621	ZGDBTZNBKHQCPL-UHFFFAOYSA-N	182.179	0.191	0	40	ACAB	
O=C1C[C@@H]2[C@H](C[C@H]3O[C@@H]32)O1	103639539	MUIDESAARNCREM-LPWFLVPJSA-N	140.138	0.089	0	40	ACAB	
NC1CSCCSC1	104632317	YFCSMGKXHCCVBB-UHFFFAOYSA-N	149.284	0.794	0	40	ACAB	
Cc1cc2ncc(O)cn2n1	107117023	PBIWMBRHPGMJOE-UHFFFAOYSA-N	149.153	0.743	0	40	ACAB	
COc1c(C(=O)O)cc(C)[nH]c1=O	218311413	QWPMUGXJLRICKX-UHFFFAOYSA-N	183.163	0.390	0	40	ACAB	
CC(C)CNC(=N)CO	218745024	YPUMGKXWDWGMFF-UHFFFAOYSA-N	130.191	0.202	0	40	ACAB	
COC(=O)[C@H]1C(=O)CCO[C@@H]1C	231190567	IBIYLCSKIMLZCD-IYSWYEEDSA-N	172.180	0.154	0	40	ACAB	
COC(=O)C[C@H]1CNCCC1(F)F	238372711	PPCDKINVHZQHJK-LURJTMIESA-N	193.193	0.794	0	40	ACAB	
OC[C@@H]1[C@@H]2CCCO[C@H]12	242498703	HPEMQBFOENIWMH-XVMARJQXSA-N	128.171	0.404	0	40	ACAB	
Cc1ccnc(O[C@H]2CCNC2=O)c1	585655031	RSDLGKDPQBUXAT-QMMMGPOBSA-N	192.218	0.657	0	40	ACAB	
CC(C)c1n[nH]c(=O)c2n[nH]cc12	669486820	WDOZERVKZFFGBG-UHFFFAOYSA-N	178.195	0.770	0	40	ACAB	
COc1cc(=O)n(C)nc1Cl	883020213	UYOUCDIHGFUWBZ-UHFFFAOYSA-N	174.587	0.442	0	40	ACAB	
O=C(O)[C@@H]1CCN(C(F)(F)F)C1=O	953109280	WMAYEXBSPONEJT-GSVOUGTGSA-N	197.112	0.439	0	40	ACAB	
O=c1ccnc(N2CCCC2)[nH]1	1281355	MHRQIZHNWYYNFA-UHFFFAOYSA-N	165.196	0.370	0	40	ACAB	
C=CC(=O)NCCCC(=O)O	1565160	YRXLABUVDQYDHV-UHFFFAOYSA-N	157.169	0.153	0	40	ACAB	in-vitro
Fc1ncc2[nH]cnc2n1	1583793	BTTUXUIQQBLIQE-UHFFFAOYSA-N	138.105	0.492	0	40	ACAB	
NOCc1csc(N)n1	1704688	DEDTXRUPCFIUAD-UHFFFAOYSA-N	145.187	0.116	0	40	ACAB	
CNC(=O)Oc1cccc(N)c1	1716721	HYJYKSOOVKZGKW-UHFFFAOYSA-N	166.180	0.987	0	40	ACAB	in-vitro
COC1CCN(S(C)(=O)=O)CC1	2601305	VWPGEEYAFJUKQJ-UHFFFAOYSA-N	193.268	0.057	0	40	ACAB	
NC(=S)NNc1ccccc1F	3883266	BMQQMLWXGQUWAB-UHFFFAOYSA-N	185.227	0.986	0	40	ACAB	in-vitro
O=c1c2c([nH]c3nccn13)CCC2	5647546	BCDLEKMDBUUAFT-UHFFFAOYSA-N	175.191	0.511	0	40	ACAB	
COC(CCN(C)C(C)=O)OC	10861509	IYUMQBMVHWQMTG-UHFFFAOYSA-N	175.228	0.474	0	40	ACAB	
O=C(O)c1cccnc1-n1cccn1	12505855	QJOLBVFQPQOKON-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
C[C@]1(CO)C[C@@]1(C)CO	16999794	JGVOYNDMSZTGRV-KNVOCYPGSA-N	130.187	0.387	0	40	ACAB	
O=C(O)c1c(O)ncc2c1CCC2	20439201	QVUMPFIWKWKREK-UHFFFAOYSA-N	179.175	0.974	0	40	ACAB	
CCCn1ccnc1CO	22861412	GMYMEKBDZLQAAN-UHFFFAOYSA-N	140.186	0.785	0	40	ACAB	
Cc1cc(C)c(S(=O)(=O)O)cn1	26460338	DPQFCTKSLFOUJY-UHFFFAOYSA-N	187.220	0.945	0	40	ACAB	
C[C@@H](C(N)=O)N1C[C@H](C)C[C@@H](C)C1	32023646	NEMZPKYPNPZWHB-HLTSFMKQSA-N	184.283	0.838	0	40	ACAB	
C[C@H]1CNC[C@@H]1C	34161217	RDEHRKLSYJBKDV-WDSKDSINSA-N	99.177	0.862	0	40	ACAB	in-vitro
CCN[C@@H](CC)C(=O)OC	37447004	BBVDEHZNODTJDM-LURJTMIESA-N	145.202	0.548	0	40	ACAB	
OC1CCN([C@H]2CCC[C@@H]2O)CC1	37489673	BBKNTCXCGBETJJ-UWVGGRQHSA-N	185.267	0.357	0	40	ACAB	
O[C@H]1COC[C@@H]1NC1CCCCC1	37872794	GXTGMNFBWMYHQC-UWVGGRQHSA-N	185.267	0.668	0	40	ACAB	
Cc1ccn2cc(CC(N)=O)nc2n1	38548949	ROVAQDNXTYSFEY-UHFFFAOYSA-N	190.206	0.066	0	40	ACAB	in-vitro
NC(=O)c1ccc2nc[nH]c(=O)c2c1	38865992	AHVBOKXTTGPSGM-UHFFFAOYSA-N	189.174	0.022	0	40	ACAB	in-vitro
Oc1ncnc2cnc(Cl)nc12	39038832	OBLBJCVARYVWJH-UHFFFAOYSA-N	182.570	0.779	0	40	ACAB	in-vitro
Nc1ccccc1N1CC[C@H](O)C1	42783196	JOMIFNBQNVZIIE-QMMMGPOBSA-N	178.235	0.840	0	40	ACAB	
Cc1nn2cc(Cl)cc2c(=O)[nH]1	43828338	JBSRQIMUOPXPED-UHFFFAOYSA-N	183.598	0.984	0	40	ACAB	
C/C(=C\c1c[nH]cn1)C(=O)O	44222236	LNBPXCLZHOKDEU-GORDUTHDSA-N	152.153	0.898	0	40	ACAB	
CC(C)S(=O)(=O)C1CCNCC1	58256135	DLDLIKJDRQJBEB-UHFFFAOYSA-N	191.296	0.562	0	40	ACAB	in-vitro
CN(CC1CC1)C(=O)c1n[nH]cc1N	62811045	AYRSRETXCUDEIJ-UHFFFAOYSA-N	194.238	0.474	0	40	ACAB	
N[C@@H]1CCCN(CC(F)(F)F)C1=O	70062169	OVZICQHZJDXMHT-RXMQYKEDSA-N	196.172	0.498	0	40	ACAB	
O=Cc1cccc2c1NC(=O)CO2	76601792	JQERLCYNQAMNLK-UHFFFAOYSA-N	177.159	0.830	0	40	ACAB	
C1CN[C@]2(C1)CCCOC2	83267706	BIYOIBAFLDBMGV-MRVPVSSYSA-N	141.214	0.919	0	40	ACAB	
Cc1ncc2n1CC[C@H](C(=O)O)C2	83964194	JVMWILVZWBIZIE-ZETCQYMHSA-N	180.207	0.839	0	40	ACAB	in-vitro
CC1(C)CNC[C@H](C(=O)O)C1	84249117	YARRQGKDYDBGSH-ZCFIWIBFSA-N	157.213	0.707	0	40	ACAB	
CC(C)[C@]1(C(=O)O)CCNC1	84326495	HFZIHWZPKFWIBA-QMMMGPOBSA-N	157.213	0.707	0	40	ACAB	
CCC[C@H](CCOC)CNN	85396652	HOIJFYAAZNBITQ-MRVPVSSYSA-N	160.261	0.903	0	40	ACAB	
OC1CC2(CCOCC2)C1	87440030	DNCCVVDZDRFTDD-UHFFFAOYSA-N	142.198	0.938	0	40	ACAB	
CC1(C)C[C@H](CO)CN1	95831156	JMLPZBGYYFXYBO-LURJTMIESA-N	129.203	0.367	0	40	ACAB	
C1C[C@]2(CN1)C[C@@H](OCC1CC1)CO2	96219970	OULBQORWMHQAEZ-GHMZBOCLSA-N	197.278	0.934	0	40	ACAB	
CCS(=O)(=O)C1(C(N)=S)CC1	96531920	MMRWVPQDTATGNV-UHFFFAOYSA-N	193.293	0.240	0	40	ACAB	
NC(=O)[C@@H]1C2C[C@@H]3C1[C@H]3C2	100211415	ZZRRLZGIRYUZNV-VCNMZTDPSA-N	137.182	0.374	0	40	ACAB	
CCOC(=O)c1c[nH]oc1=N	100846231	DUPYFHZAZLWOEK-UHFFFAOYSA-N	156.141	0.264	0	40	ACAB	
COC(=O)[C@@H]1N=CC=CC1=N	106110785	UKYIJEKYLWQGBN-ZCFIWIBFSA-N	152.153	0.188	0	40	ACAB	
CCn1nc2c(c1O)CCNC2	110751862	IXQVWOLORIVNKX-UHFFFAOYSA-N	167.212	0.254	0	40	ACAB	
CC(C)(C)S(=O)(=O)[C@H]1CCNC1	206583548	LIKMCYHXZQPPRR-ZETCQYMHSA-N	191.296	0.562	0	40	ACAB	
C[C@@H]1CC[C@@]2(CCOC[C@H]2N)O1	242495809	GRBIEJGMQKXEEI-HLTSFMKQSA-N	171.240	0.672	0	40	ACAB	
CN1CCC[C@@H]2C[C@H](N)C[C@H]21	250563049	CUNREIGKDUBMPI-HRDYMLBCSA-N	154.257	0.818	0	40	ACAB	
NC12C3C4C1C1C2C3C41Cl	329780385	UHNXATACJCOWHX-UHFFFAOYSA-N	153.612	0.427	0	40	ACAB	
Cc1cn(C[C@@H](O)C2CC2)nn1	899901733	UUAJRWJADYVLIG-MRVPVSSYSA-N	167.212	0.357	0	40	ACAB	
CN[C@H](C(C)=O)C(C)C	1296127	IGDRULGCCDGCAF-ZETCQYMHSA-N	129.203	0.819	0	40	ACAB	
C[C@@H]1C=C[C@@H](C)N(C(N)=O)N1C(N)=O	1564265	CLUCKSSFDAZVFO-PHDIDXHHSA-N	198.226	0.010	0	40	ACAB	
CCOC(=O)Nc1cccc[n+]1[O-]	1599789	NZKZWGYOFVQFNU-UHFFFAOYSA-N	182.179	0.888	0	40	ACAB	
CCCOCCC(=O)CO	1683840	BSHOWIKZRVQNRD-UHFFFAOYSA-N	146.186	0.365	0	40	ACAB	
O=C(O)C[C@@H]1CC[C@H]1CC(=O)O	1707804	WZLUTZHDEIZLRE-WDSKDSINSA-N	172.180	0.962	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]1F	2540311	OGSXKPYGEILMIG-UHNVWZDZSA-N	132.134	0.908	0	40	ACAB	
CCc1ccc(C(=O)C(O)O)cc1	2559762	NXKKOTOAKVTNIN-UHFFFAOYSA-N	180.203	0.742	0	40	ACAB	
CC1=C(C)[C@H](O)OC1=O	3847998	NVXHBLAEBCZZHH-RXMQYKEDSA-N	128.127	0.198	0	40	ACAB	
O=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)[C@@H]2O	5185544	MDHZLHGRJCMNLA-DMAGGPPCSA-N	166.220	0.982	0	40	ACAB	
O[C@H]1CCCCN1	5240665	LEGMHPGYPXPXKB-YFKPBYRVSA-N	101.149	0.078	0	40	ACAB	in-vitro
CCOCCOC[C@H](C)O	5859050	IIZSMBZRUMDQGD-ZETCQYMHSA-N	148.202	0.420	0	40	ACAB	in-vitro
NC(=O)S[C@@H]1C=CS(=O)(=O)C1	12176001	QLHFNXSANWYYTM-SCSAIBSYSA-N	193.249	0.109	0	40	ACAB	
NCCN1C(=O)CCc2ccccc21	19261000	RWWRGTMRGWDDLO-UHFFFAOYSA-N	190.246	0.925	0	40	ACAB	
CCOCCCC(=O)O	19425541	VZJCLNWCJGKJOI-UHFFFAOYSA-N	132.159	0.888	0	40	ACAB	in-vitro
CNCCCNC(C)C	19736979	IOWKVIRYCFXIFG-UHFFFAOYSA-N	130.235	0.594	0	40	ACAB	
COC(=O)[C@H](N)c1ccco1	22013462	FEHASYZONKCPOM-ZCFIWIBFSA-N	155.153	0.452	0	40	ACAB	
O=C(O)CCNC(=O)C1CCC1	22150931	SSDGGGYRYVACOP-UHFFFAOYSA-N	171.196	0.377	0	40	ACAB	in-vitro
O=Cc1cnc2cccnn12	24551657	JDKQVARUFORQMC-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
CC(C)n1cnc(CCN)c1	29412522	NRWPBTLQVZIEGO-UHFFFAOYSA-N	153.229	0.965	0	40	ACAB	
O=[S@@](O)c1cccnc1	34319623	PLHRLQRACPEUSE-UHFFFAOYSA-N	143.167	0.662	0	40	ACAB	
CCNc1nc2c(=O)[nH]cnc2s1	36615201	XKMWXBIKPGZAQG-UHFFFAOYSA-N	196.235	0.811	0	40	ACAB	
NS(=O)(=O)c1ccc(Cl)cn1	39054109	WGGLFVLYPJOVSQ-UHFFFAOYSA-N	192.627	0.382	0	40	ACAB	in-vitro
Cn1nc(CC(=O)O)cc1C1CC1	41201184	COMLIOGGPLKYLQ-UHFFFAOYSA-N	180.207	0.925	0	40	ACAB	
OC[C@H]1CCCN1c1ncccn1	42434687	ZPQLRIBSXORPSO-MRVPVSSYSA-N	179.223	0.438	0	40	ACAB	
CCOC(=O)N1CCC(C(=N)N)CC1	70664201	LUJHRNSBCZLYMQ-UHFFFAOYSA-N	199.254	0.791	0	40	ACAB	
CCc1conc1C(=O)O	71614234	DTTDQSZZLOQVSQ-UHFFFAOYSA-N	141.126	0.935	0	40	ACAB	
CCO[C@@H](C)c1noc(CN)n1	71790316	JVLUQDFPVSGZME-YFKPBYRVSA-N	171.200	0.626	0	40	ACAB	in-vitro
NCc1cc(O)ccc1F	75926746	SXPUYUKLYFBBLR-UHFFFAOYSA-N	141.145	0.990	0	40	ACAB	in-vitro
Cn1ncc2c1C[C@H](C(=O)O)CC2	82396685	QJYIDHFECIZGMM-ZCFIWIBFSA-N	180.207	0.610	0	40	ACAB	in-vitro
CN1CCC(OCCC(=O)O)CC1	82666417	NSUQLISXZTYDCR-UHFFFAOYSA-N	187.239	0.572	0	40	ACAB	
CCOC(=O)[C@H]1[C@@H](N)[C@H]2C=C[C@H]1C2	100079364	SMNRHCYSKKEJLS-MAUMQABQSA-N	181.235	0.699	0	40	ACAB	
Nc1cc(=O)n(-c2ccccc2)[nH]1	100267329	PVKNQGWSRAGMNM-UHFFFAOYSA-N	175.191	0.748	0	40	ACAB	in-vitro
C[C@@H]1CNC[C@H]1F	107263051	HPCFSOFBKLAFII-RFZPGFLSSA-N	103.140	0.564	0	40	ACAB	
O=C(O)c1nnc(Cl)s1	107328520	XPVINVFITGUDGK-UHFFFAOYSA-N	164.573	0.890	0	40	ACAB	
NC[C@@H]1[C@H]2CCOC[C@@H]12	110748968	WDONDCVYDPRSRT-FSDSQADBSA-N	127.187	0.228	0	40	ACAB	
C[C@@H]1OC[C@@H]1CO	117698199	GEWRDWGUVHFJTP-WHFBIAKZSA-N	102.133	0.014	0	40	ACAB	
CC(C)[C@@H]1OCC1=O	144165920	VUZMYKBMBIIEIL-LURJTMIESA-N	114.144	0.610	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](N(C)C)C1	217903145	YCNKVCWMUYJQDG-JGVFFNPUSA-N	171.240	0.890	0	40	ACAB	
O=C(O)[C@@H]1CN[C@H]1C(F)(F)F	252494961	OJDAMECFPSMRDF-PWNYCUMCSA-N	169.102	0.221	0	40	ACAB	
N[C@@H](C(=O)O)c1ccc(CO)cc1	1567265	IVQDNDSBHMVGLM-MRVPVSSYSA-N	181.191	0.263	0	40	ACAB	
CCN1C(=O)[C@@H](C)C(=O)N(C)C1=O	1609330	DISFYMMNPDIJLW-YFKPBYRVSA-N	184.195	0.063	0	40	ACAB	
CC(C)[n+]1cc(O)on1	1687618	MOPOHBGHMCTYJK-UHFFFAOYSA-O	129.139	0.249	0	40	ACAB	
NC(=O)c1ccccc1OCCO	2000225	AKHALQJNHJAYRL-UHFFFAOYSA-N	181.191	0.157	0	40	ACAB	in-vitro
C[P@]1(=O)CCC(=O)O1	2584578	LFMAOMQWCSTELR-MRVPVSSYSA-N	134.071	0.841	0	40	ACAB	in-vitro
CCOC(=O)CN1CCCCCC1=O	3888001	DUMIQCQZFWRSNQ-UHFFFAOYSA-N	199.250	0.952	0	40	ACAB	in-vitro
C[C@@H]1NCC[C@H](O)[C@H]1C	4697461	RSBKVKZYGJSCDI-ACZMJKKPSA-N	129.203	0.365	0	40	ACAB	
NCCC[C@@H](N)c1cccnc1	6732090	LGHCAIYBGGPNPE-SECBINFHSA-N	165.240	0.820	0	40	ACAB	
C[C@@H]([C@@H](C)N)n1cccn1	11848809	JUJSJFUYRXZKCK-RQJHMYQMSA-N	139.202	0.791	0	40	ACAB	in-vitro
CC[C@H]1COC(N)=N1	13588702	JTEWXLMHFCOPAX-BYPYZUCNSA-N	114.148	0.110	0	40	ACAB	in-vivo
CCOC(=O)C1=C(C)NC(=O)C1	16887816	NVNAIVPPUAEZEB-UHFFFAOYSA-N	169.180	0.343	0	40	ACAB	
N[C@@H]1CCN2CCC[C@@H]2C1	18505213	UYVABMTWTWPWFG-HTQZYQBOSA-N	140.230	0.572	0	40	ACAB	in-vitro
O=C1CC=C2C=CN=C2N1	18544021	JEJWEAAVBPDPMD-UHFFFAOYSA-N	134.138	0.359	0	40	ACAB	
COc1ccc(N)cc1OCCO	19966569	UDMFSWVKMKAPIK-UHFFFAOYSA-N	183.207	0.649	0	40	ACAB	
COC(=O)[C@@H](CN)Cc1ccncc1	20579275	IYTJYJGDNLHZGQ-SECBINFHSA-N	194.234	0.372	0	40	ACAB	
CCNC(=O)COc1cccc(N)c1	22141419	KGHHGQVBUDWZFA-UHFFFAOYSA-N	194.234	0.784	0	40	ACAB	in-vitro
Cc1nc(C(=O)N2CCOCC2)co1	22538315	YOLFUWIBFGQTOL-UHFFFAOYSA-N	196.206	0.455	0	40	ACAB	
O=C(O)CNC1Cc2ccccc2C1	34061144	RIJNIVWHYSNSLQ-UHFFFAOYSA-N	191.230	0.828	0	40	ACAB	in-vitro
CNC(=O)Nc1cnns1	34135787	WPLACKGYQTURBS-UHFFFAOYSA-N	158.186	0.289	0	40	ACAB	
CC(C)C[C@H](O)CCO	34189361	CXIXEMXKCTZXTQ-SSDOTTSWSA-N	132.203	0.776	0	40	ACAB	
O=C(O)Cc1cccc(CO)c1	34414688	QRKZQQRBRLOCFH-UHFFFAOYSA-N	166.176	0.806	0	40	ACAB	
C[C@@H](NC1CCCC1)C(=O)O	35388810	LDUWTIUXPVCEQF-ZCFIWIBFSA-N	157.213	0.992	0	40	ACAB	
O=c1[nH]c(=S)[nH]c2ncccc12	36243899	NLQLNIRVMDWHJE-UHFFFAOYSA-N	179.204	0.981	0	40	ACAB	
CC[C@H](N)c1ncon1	36762089	ILLPSZNJSGSYCG-BYPYZUCNSA-N	127.147	0.479	0	40	ACAB	
Clc1cncc(-n2cncn2)n1	37066136	FWRVCHWLTLLRDR-UHFFFAOYSA-N	181.586	0.711	0	40	ACAB	in-vitro
COC(=O)[C@H]1O[C@]1(C)C(C)C	39103561	XDGSWWCDJFZIAJ-HTRCEHHLSA-N	158.197	0.973	0	40	ACAB	
Nc1ccnc(N)c1F	39116686	XONLYLKOVYTNSD-UHFFFAOYSA-N	127.122	0.385	0	40	ACAB	
COC1(C(=O)O)CCSCC1	41923073	LVAQYURQYSWCOZ-UHFFFAOYSA-N	176.237	0.983	0	40	ACAB	
COC[C@@](N)(C(=O)O)c1ccccc1	45506926	HCAGWABLSQFTGA-JTQLQIEISA-N	195.218	0.572	0	40	ACAB	in-vitro
c1noc([C@H]2CCNC2)n1	62119693	ZYZFBCVRTCGSGR-YFKPBYRVSA-N	139.158	0.147	0	40	ACAB	
Nc1cc([C@H]2CCCOC2)n[nH]1	62236278	SLCSDILULONCNR-LURJTMIESA-N	167.212	0.886	0	40	ACAB	
CNCCOc1ccc(O)cc1	68593393	PEDLLTSRVVZSEF-UHFFFAOYSA-N	167.208	0.990	0	40	ACAB	in-vitro
CN(c1ccccn1)S(C)(=O)=O	70227412	DMPWOUKEHUZQAR-UHFFFAOYSA-N	186.236	0.477	0	40	ACAB	in-vitro
C[C@@H](N)c1nccc(N)n1	70628867	KOYLGWGAZNKTMG-SCSAIBSYSA-N	138.174	0.079	0	40	ACAB	
C1Cc2nc(C3CC3)nnc2CN1	90755480	NFDQSSYTLFCKTJ-UHFFFAOYSA-N	176.223	0.395	0	40	ACAB	
Cc1ncccc1Cc1nnn[nH]1	95328486	CCZGCVJMNDONBR-UHFFFAOYSA-N	175.195	0.494	0	40	ACAB	
CCOC(=O)c1cc[nH]c(=O)c1OC	95835915	UKTFTTFHGFWIBT-UHFFFAOYSA-N	197.190	0.560	0	40	ACAB	
CCOC1(OCC)C[C@H]1C(=O)O	96509501	UKZQZHVVHQLPCW-LURJTMIESA-N	174.196	0.860	0	40	ACAB	
CC[C@@H](O)[C@@]1(CN)C[C@@H]1C	96527085	HKGNIPPAWXNBOR-XLPZGREQSA-N	143.230	0.742	0	40	ACAB	
CCOC(=O)[C@@H](OC)C(C)=O	100016265	DRZYDJCJGUTAQC-LURJTMIESA-N	160.169	0.154	0	40	ACAB	
CCCn1nccc1NN	130974297	GHFCYNJPLNNDIN-UHFFFAOYSA-N	140.190	0.579	0	40	ACAB	
CC(=O)COC[C@H](C)F	211680588	LEASKYKIFJINGV-YFKPBYRVSA-N	134.150	0.950	0	40	ACAB	
N[C@@H]1C[C@@H]1[C@@H]1CCOC1	216253456	MUNGNKIPLVDROV-FSDSQADBSA-N	127.187	0.370	0	40	ACAB	
NC[C@H]1CCN(CC2CC2)C(=O)C1	217539632	SQZYQFIVNPWUQZ-VIFPVBQESA-N	182.267	0.594	0	40	ACAB	
C[C@@H]1[C@@H](N)C(=O)N1c1ccccc1	225775648	HPWWFBYRGUSZJS-VXNVDRBHSA-N	176.219	0.749	0	40	ACAB	
CNC[C@H]1CC[C@H]1F	257829324	IVXPVOQQNHJVSP-PHDIDXHHSA-N	117.167	0.954	0	40	ACAB	
CCn1nc(C(=O)NC2CC2)cc1N	257936479	QBBRSJALSSNLQQ-UHFFFAOYSA-N	194.238	0.377	0	40	ACAB	
N[C@@H](C(=O)O)C12CC(F)(C1)C2	258839704	WHYWSVCITOXRSF-ISGODVSSSA-N	159.160	0.291	0	40	ACAB	
COC1=CC(=C=O)[C@H](B(O)OF)C=C1	299803712	WUZOKPKPIYGCLE-MRVPVSSYSA-N	197.958	0.596	0	40	ACAB	
NNc1ccc2cncnc2c1	1776011354	GGFJDYRMQNTKMP-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	
Cc1ccc(-n2c(=O)[nH][nH]c2=O)cc1	173439	HHMLQRYQRQDWTA-UHFFFAOYSA-N	191.190	0.162	0	40	ACAB	
O=c1cnc2c([nH]1)CCCC2	336481	LSGFRZKZEUUPIP-UHFFFAOYSA-N	150.181	0.649	0	40	ACAB	in-vitro
NC(=O)C(=O)OCc1ccccc1	1707303	BOPFOJCWLWGJQX-UHFFFAOYSA-N	179.175	0.215	0	40	ACAB	
CC[C@H]1S[C@H](C)C(=O)NC1=O	1751595	BKYQVICWYFBILE-RFZPGFLSSA-N	173.237	0.543	0	40	ACAB	
O=CNCc1nc2ccccc2[nH]1	3881281	LUUZFBQKPILNLU-UHFFFAOYSA-N	175.191	0.809	0	40	ACAB	
CC(=O)NC1=NC[C@@H](C)S1	4539098	XHLPOTCINXBLLF-SCSAIBSYSA-N	158.226	0.614	0	40	ACAB	
O=C(CNC[C@H]1CCCO1)NC1CC1	4894554	VRUPYWKKDZPWMV-SECBINFHSA-N	198.266	0.034	0	40	ACAB	
Nc1ccc2c(=O)[nH]cnc2c1	5581406	WQXFFJUUIIGPRY-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
Nc1ccc([C@H]2OCOC[C@H]2O)cc1	8782744	ZARWRSAEAFVTAB-NXEZZACHSA-N	195.218	0.675	0	40	ACAB	
CCNC(=O)Oc1ccc[nH]c1=O	13597741	CNLUJDWHUYJSJZ-UHFFFAOYSA-N	182.179	0.483	0	40	ACAB	
C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C)O	17111349	KJWYPJHLSVXIRM-KVFPUHGPSA-N	190.239	0.268	0	40	ACAB	
CC[C@H](C)[C@H](NC(=O)OC)C(=O)O	19815967	LVKROKMNCYTCHK-WDSKDSINSA-N	189.211	0.842	0	40	ACAB	
N[C@H]1COc2ccccc2[C@H]1O	19881160	HCUMBNVFLOJFSA-IONNQARKSA-N	165.192	0.440	0	40	ACAB	in-vitro
CC(C)(C)C(=O)Nc1nonc1N	20136150	WDWOLBCCWNSKAC-UHFFFAOYSA-N	184.199	0.636	0	40	ACAB	
CC(C)C1=NO[C@@H](CN)C1	20439517	YGWFIJQFVZPVGH-ZCFIWIBFSA-N	142.202	0.746	0	40	ACAB	
C[C@@H](C(N)=O)N1CCc2ccccc21	32668137	SAPSTPUHNLBWAJ-QMMMGPOBSA-N	190.246	0.923	0	40	ACAB	
Cn1nc2ccccn2c1=O	34551980	MTAUWGJDZIAUQM-UHFFFAOYSA-N	149.153	0.033	0	40	ACAB	
CC(C)N[C@@H](C)CC(=O)O	35747432	MYCXVCIWQRXWFS-LURJTMIESA-N	145.202	0.848	0	40	ACAB	
CCCN[C@@H](C)C(=O)OCC	37459325	CYMZOMZDCGFPGW-ZETCQYMHSA-N	159.229	0.938	0	40	ACAB	
O=C(OCC1CCNCC1)C1CC1	42769188	VQIYUTZDCDBDRM-UHFFFAOYSA-N	183.251	0.939	0	40	ACAB	
CN1CCCNCC1(C)C	62566261	UICVMISNXHDJGK-UHFFFAOYSA-N	142.246	0.690	0	40	ACAB	
CC(=O)NCCN1CCCCCC1	70224998	QOCAIHGRAWDQNX-UHFFFAOYSA-N	184.283	0.999	0	40	ACAB	
Cc1cccc(NC(=O)NO)n1	71863861	SNLSWMCNAKZPAJ-UHFFFAOYSA-N	167.168	0.901	0	40	ACAB	
CN[C@H](c1ccccc1)[C@@H](CN)CO	72210317	IHYRDKCOYPTZIN-WDEREUQCSA-N	194.278	0.514	0	40	ACAB	
Cn1c(CO)nnc1-c1ccncc1	75844694	RLFAUNNPIRJNQH-UHFFFAOYSA-N	190.206	0.369	0	40	ACAB	
C[C@@H](N)C[C@@H](C)C(=O)O	79700784	LQVGFAZAFLLLQE-RFZPGFLSSA-N	131.175	0.444	0	40	ACAB	
O=C(O)c1n[nH]c2cncnc12	82320474	WPJPIMHGGGPFKE-UHFFFAOYSA-N	164.124	0.051	0	40	ACAB	
NCCc1ccc(O)cn1	83267537	DSHAJGOGTKYNAG-UHFFFAOYSA-N	138.170	0.288	0	40	ACAB	
CN(CC(=O)O)C[C@@H]1CCCN1C	83318509	CQVQVVGFUXXQDT-QMMMGPOBSA-N	186.255	0.097	0	40	ACAB	
CCN(C)C(=O)OCCN	86230428	CZHWSGDGJLQVSO-UHFFFAOYSA-N	146.190	0.033	0	40	ACAB	
O=C1NCc2cnc(Cl)cc21	95764361	HLUIGGTZXHKGKJ-UHFFFAOYSA-N	168.583	0.978	0	40	ACAB	
CCS(=O)(=O)C[C@@H]1CCCCN1	95908559	QVCCHPXJWSTUGF-QMMMGPOBSA-N	191.296	0.563	0	40	ACAB	
O=C(O)CN1C[C@@H]2C[C@H]2C1	107115756	XCNKJGVDWWSZIE-WDSKDSINSA-N	141.170	0.023	0	40	ACAB	
COC(=O)[C@@H]1CCNCC1(F)F	107266945	UNPMSCOAQYZIJX-YFKPBYRVSA-N	179.166	0.404	0	40	ACAB	
N[C@@H]1CNCC12CCCCC2	140633811	JQYIZSBKOZYAQL-MRVPVSSYSA-N	154.257	0.867	0	40	ACAB	
Nc1ccc(OCC(F)F)nn1	160009292	UOQGWWQTRRRWLO-UHFFFAOYSA-N	175.138	0.703	0	40	ACAB	
C[C@@H]1CC(=O)NCC(C)(C)N1	242498627	HKNBIPSIEYGAMV-ZCFIWIBFSA-N	156.229	0.263	0	40	ACAB	
COCCc1nc(C(=O)OC)co1	308059725	FYCLKNZICIWZSA-UHFFFAOYSA-N	185.179	0.650	0	40	ACAB	
O=C1C[C@H](COc2ccccn2)CN1	585655027	RPIIZHDWYMHUGO-QMMMGPOBSA-N	192.218	0.597	0	40	ACAB	
O=C1C[C@H]2COC[C@@H](C1)C21OCCO1	953101621	ZUMHQILMLNRBPO-OCAPTIKFSA-N	198.218	0.355	0	40	ACAB	
CNC1CN(c2ccc(C)nn2)C1	1143770702	LRMYMJBNNMYDFP-UHFFFAOYSA-N	178.239	0.193	0	40	ACAB	
N[C]1C=C[C@@H](CO)C1	1560407537	PTZVBAIRVYWLTP-RXMQYKEDSA-N	112.152	0.045	0	40	ACAB	
Cc1ccc(N)c(P(=O)(O)O)c1	1561716	WFEPUKFABWDABK-UHFFFAOYSA-N	187.135	0.380	0	40	ACAB	
CC(=O)Nc1ccc(C)c[n+]1[O-]	1645010	ZJLHSFFMEADOQF-UHFFFAOYSA-N	166.180	0.587	0	40	ACAB	
C/C=C\[C@@H](O)[C@](C)(O)C(C)=O	4945970	WWRAVKUBQUCXMU-ILFIBXKGSA-N	158.197	0.263	0	40	ACAB	
Sc1ncnc2c1CNC2	6585419	HBGGGDWBTAIHTP-UHFFFAOYSA-N	153.210	0.369	0	40	ACAB	
C[C@H](N)C(=O)NCCc1ccccc1	11957481	NEXKSALWCGMYJO-VIFPVBQESA-N	192.262	0.693	0	40	ACAB	in-vitro
Cc1nonc1C1=NN=C(N)SC1	14987752	MFLRHDRIDGIWJT-UHFFFAOYSA-N	197.223	0.144	0	40	ACAB	
NC(=O)/C=C/c1cccnc1	16954992	SAUZERSNFCTTSP-ONEGZZNKSA-N	148.165	0.580	0	40	ACAB	in-vitro
O=C(O)[C@H]1C[C@H]2CCCN2C1	20443498	PWYVGBXGOHIGEA-NKWVEPMBSA-N	155.197	0.555	0	40	ACAB	
CC[C@@](C)(C(=O)O)N(C)C	22122766	IFDSFNMOLBXVNC-ZETCQYMHSA-N	145.202	0.801	0	40	ACAB	
COc1cccn2cc(CCN)nc12	36222722	RUMLLWYYNJEDPE-UHFFFAOYSA-N	191.234	0.844	0	40	ACAB	
COc1ccc(C)[n+]([O-])c1	38665635	HAMUUCVAFXJSLN-UHFFFAOYSA-N	139.154	0.637	0	40	ACAB	in-vitro
c1cc(N2CCOCC2)[nH]n1	39136766	FBYLGQQDYJAERJ-UHFFFAOYSA-N	153.185	0.246	0	40	ACAB	in-vitro
NC[C@H](c1ccccc1)c1nn[nH]n1	40565427	QBEBHHPDCIMWON-MRVPVSSYSA-N	189.222	0.290	0	40	ACAB	
CCC(CC)[C@@H](NC)C(N)=O	41049746	QXRILFOWTBXGNI-SSDOTTSWSA-N	158.245	0.496	0	40	ACAB	
O=C1C[C@H](c2cccc(O)c2)N1	44256619	HTVKZVAVOZIIGK-MRVPVSSYSA-N	163.176	0.953	0	40	ACAB	
O=CN1CC(=O)Nc2ccccc21	45814426	VRQBCGLVIFQFJL-UHFFFAOYSA-N	176.175	0.602	0	40	ACAB	
COCc1ncc(C(=O)O)s1	49672143	LEBZOHUAJZKARI-UHFFFAOYSA-N	173.193	0.988	0	40	ACAB	in-vitro
O=C(O)CC1(O)CCOCC1	52249147	MYDOETMBFGJORC-UHFFFAOYSA-N	160.169	0.003	0	40	ACAB	
CNC(=O)C[C@H]1CCCNC1	54290486	YUEAQZMQLNSAMR-SSDOTTSWSA-N	156.229	0.122	0	40	ACAB	
C[C@H]1CNCCN1c1ncccn1	54375215	IDWXNTFOHMAFNL-QMMMGPOBSA-N	178.239	0.275	0	40	ACAB	
CNC[C@H]1C[C@@H]1c1cnn(C)c1	54588970	SXSPLKOBKLARME-APPZFPTMSA-N	165.240	0.743	0	40	ACAB	
Cc1nccc(OC[C@@H]2CCCN2)n1	54937428	SKALDJSHDNRKDV-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
Cc1ccnc(OC2CCNCC2)n1	61859889	ZPNKWEMDUPDUDU-UHFFFAOYSA-N	193.250	0.916	0	40	ACAB	
c1noc([C@@H]2CCNC2)n1	62119692	ZYZFBCVRTCGSGR-RXMQYKEDSA-N	139.158	0.147	0	40	ACAB	
Cn1nc([C@@H]2CCCOC2)cc1N	62236460	DRTFXXVGSTXWQN-SSDOTTSWSA-N	181.239	0.896	0	40	ACAB	in-vitro
N[C@H]1CC[C@@]1(O)C(F)(F)F	68576943	LDHGETDLVALRDH-IMJSIDKUSA-N	155.119	0.401	0	40	ACAB	
CC(C)(C)c1cc(=O)[nH]c(CO)n1	72207428	BYWDSOLVJBQNQM-UHFFFAOYSA-N	182.223	0.560	0	40	ACAB	
CNC(=O)C[C@H](C)[C@@H]1CCCN1	72208190	GVXPSYKSNDWJEC-YUMQZZPRSA-N	170.256	0.511	0	40	ACAB	
N[C@@H](c1ccc(F)cc1)c1nc[nH]n1	75871878	YMYLNNQRZVJSSV-QMMMGPOBSA-N	192.197	0.992	0	40	ACAB	
OCC(CF)(CF)CF	81957167	BIHOEWPVHXJXQM-UHFFFAOYSA-N	142.120	0.874	0	40	ACAB	
CC(C)(CO)CCO	90556730	GQSZUUPRBBBHRI-UHFFFAOYSA-N	118.176	0.387	0	40	ACAB	
O=Cc1ccn2ncnc2c1	95919562	BCAFKIOLXGCKBZ-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
CCS(=O)(=O)[C@H](C)[C@H](O)C1CC1	96519449	ANRNLUNDBGAYRP-SVRRBLITSA-N	192.280	0.581	0	40	ACAB	
O=C1N[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]12	100405525	NPAUQPZSOILENA-DBRKOABJSA-N	137.182	0.531	0	40	ACAB	
Cn1c(O)nc2cccc(N)c21	108285058	HURLDMSOLJJDGK-UHFFFAOYSA-N	163.180	0.861	0	40	ACAB	
Cc1ncccc1C(=N)NO	115416606	JGGNQDATWGWRIQ-UHFFFAOYSA-N	151.169	0.694	0	40	ACAB	
CS(=O)(=O)c1cccnc1F	143340475	MRWRTYBRJLQSCU-UHFFFAOYSA-N	175.184	0.624	0	40	ACAB	in-vitro
CCn1nccc1CNCCN(C)C	160203256	JAWLZIZXZMBUGR-UHFFFAOYSA-N	196.298	0.554	0	40	ACAB	
CC(C)n1ncc(N)c1C(=O)N(C)C	164048556	MUZYWORBPBYDPR-UHFFFAOYSA-N	196.254	0.748	0	40	ACAB	
CC1(C)CC[C@@H](CNN)O1	166055079	SSLKMIDLLAOYTF-LURJTMIESA-N	144.218	0.407	0	40	ACAB	
OC[C@]12CCCC[C@@H]1CNC2	211850650	HKTBIXJIDRLJOD-RKDXNWHRSA-N	155.241	0.759	0	40	ACAB	
CNC(=O)c1cc(N)c(N)cc1Cl	225728408	AVYCDRXTNINUBX-UHFFFAOYSA-N	199.641	0.864	0	40	ACAB	
CCOC(=O)c1cncc(NN)c1	225740678	AMJRUQIQXSCJIO-UHFFFAOYSA-N	181.195	0.544	0	40	ACAB	
CCOC[C@H]1CNCc2nnn(C)c21	306138028	RNCCWXMJFVOJEL-SSDOTTSWSA-N	196.254	0.038	0	40	ACAB	
O=C(N[C@H]1CC[C@H]1O)c1ccccn1	585297727	JLGCSWRIZXKSAQ-IONNQARKSA-N	192.218	0.335	0	40	ACAB	
COC[C@@H]1CC2(CC2)CN1	953037802	ZHCTWMMSFYCBDK-ZETCQYMHSA-N	141.214	0.775	0	40	ACAB	
O=c1ccnc(N2CCCCC2)[nH]1	1281292	RCLPPVGRWSZZNX-UHFFFAOYSA-N	179.223	0.760	0	40	ACAB	in-vitro
COc1coc(C)cc1=O	1669439	WZGIPUBUWODBCC-UHFFFAOYSA-N	140.138	0.957	0	40	ACAB	
O=C(O)[C@H](O)c1ccccc1O	1715343	TWLSOWAQVSIFIF-SSDOTTSWSA-N	168.148	0.510	0	40	ACAB	
CC(=O)Nc1ccc(C(N)=O)cc1	3165696	XVVYSVVBPMJRAB-UHFFFAOYSA-N	178.191	0.744	0	40	ACAB	
COCCNC(=O)C1CCCC1	6126549	CERNTGBCGFDODK-UHFFFAOYSA-N	171.240	0.939	0	40	ACAB	
CCCN(CCC)C(=O)CO	11638928	PJKXDBJODKLHHQ-UHFFFAOYSA-N	159.229	0.627	0	40	ACAB	in-vitro
CCCNC(=O)[C@@H](N)CC(C)C	11960860	AOCMGSAEDNRBKZ-QMMMGPOBSA-N	172.272	0.886	0	40	ACAB	
N=C(N)Nc1cccc(O)c1	13858903	VRLZTHUMQDIMFN-UHFFFAOYSA-N	151.169	0.698	0	40	ACAB	
Cc1nonc1[C@@H]1CCCN1	19089088	DIYORNGAPDTTKE-LURJTMIESA-N	153.185	0.803	0	40	ACAB	in-vitro
NCCn1c(=O)oc2ccccc21	19266539	YCVFPUDKJACOAJ-UHFFFAOYSA-N	178.191	0.553	0	40	ACAB	in-vitro
N[C@H]1CCC[C@@H](C(=O)NC2CC2)C1	19408195	WDYXBLPHHBBKKQ-SFYZADRCSA-N	182.267	0.783	0	40	ACAB	in-vitro
CC(C)N1CCC2(CCNCC2)C1=O	23508802	CIQSILGSVXSCIF-UHFFFAOYSA-N	196.294	0.997	0	40	ACAB	
O=C(O)CCc1ccnnc1	26461170	SMLDKRRBBREHJJ-UHFFFAOYSA-N	152.153	0.494	0	40	ACAB	
Cc1ncc(S(N)(=O)=O)s1	34078082	SVVRRPMUSIFOOP-UHFFFAOYSA-N	178.238	0.099	0	40	ACAB	in-vitro
CC(C)[C@@H]1CC(=O)N1	34140237	UMECPVGLNIYFEO-YFKPBYRVSA-N	113.160	0.531	0	40	ACAB	
O=C(NC1CC1)NC1CC1	36178821	WJPJIMFSWXFAJT-UHFFFAOYSA-N	140.186	0.610	0	40	ACAB	in-vitro
O=C(O)C(=O)Cc1ccccn1	36437824	KRIMUINWKILYBE-UHFFFAOYSA-N	165.148	0.278	0	40	ACAB	
CCCN[C@H](C(=O)O)c1cnn(C)c1	37182045	NBISGEKHLYMXPF-QMMMGPOBSA-N	197.238	0.545	0	40	ACAB	biogenic
Nc1nnc2cc(O)ccc2n1	40435214	HUJVEXOUCQWRFM-UHFFFAOYSA-N	162.152	0.313	0	40	ACAB	
C[C@H]1CC[C@@H](N)CN1C	40740161	LTXJSFOJLSNNLC-NKWVEPMBSA-N	128.219	0.428	0	40	ACAB	
FCCOC[C@@H]1CCCNC1	42775861	PTJCKQSFVICZMW-MRVPVSSYSA-N	161.220	0.972	0	40	ACAB	
CCCCN1C[C@H](C(=O)OC)CC1=O	45895564	XVYKGBHWNDMREC-MRVPVSSYSA-N	199.250	0.808	0	40	ACAB	
C=CC(=O)N[C@H]1CCCC[C@H]1O	52001918	SWQANPYTVJVWHT-JGVFFNPUSA-N	169.224	0.592	0	40	ACAB	
OCc1cn(CC2CC2)nn1	52222859	HNXRQMMTOQVNIW-UHFFFAOYSA-N	153.185	0.180	0	40	ACAB	
C[C@H](O)CN[C@@H]1CCCSC1	61572991	BNJAIZVCDYXSQH-JGVFFNPUSA-N	175.297	0.852	0	40	ACAB	
OCc1cnnn1-c1cccc(F)c1	62240052	IGJSRMLQDYRHST-UHFFFAOYSA-N	193.181	0.899	0	40	ACAB	
O[C@@]1(Cc2ccccc2)CCNC1	62716687	GPUVEPPJCNADBH-LLVKDONJSA-N	177.247	0.954	0	40	ACAB	
CNc1ccc(C[C@@H]2CCNC2)nn1	72356499	RDRGYBNVDOIMMO-QMMMGPOBSA-N	192.266	0.670	0	40	ACAB	
C1CC[C@@]2(CCNC2)NC1	76914644	LXSHABMIUZYHDJ-QMMMGPOBSA-N	140.230	0.492	0	40	ACAB	
CCC(=O)c1cn[nH]c1N	83747058	BTDCDZWGUUNCMD-UHFFFAOYSA-N	139.158	0.585	0	40	ACAB	
CCN1CC[C@]2(CNCCO2)C1	96526545	MWIDZGGKEOHJCI-VIFPVBQESA-N	170.256	0.071	0	40	ACAB	
CC(=O)[C@H]1C(=O)C[C@@H](C)OC1=O	100002674	SSFLATOFEQQGHR-FBCQKBJTSA-N	170.164	0.096	0	40	ACAB	
FC(F)(F)[C@@H]1[C@H]2NCCO[C@@H]21	101277249	XZVIYSKMCODTKK-UOWFLXDJSA-N	167.130	0.536	0	40	ACAB	
OC[C@H]1CNC[C@@H]1c1ccco1	105640176	GLPRFENRPIOHIV-SFYZADRCSA-N	167.208	0.575	0	40	ACAB	
CCCN1C[C@H](O)C[C@H]1C	147780376	LFQJYJFQQOIMBU-HTQZYQBOSA-N	143.230	0.852	0	40	ACAB	
C[C@H]1CC[C@H](C(C)(C)O)N1	169451398	HMXPKRUPFUYKLP-NKWVEPMBSA-N	143.230	0.898	0	40	ACAB	
CCOC(=O)c1cnc(N)nc1C=O	225737115	MQWATFLXYUBGGY-UHFFFAOYSA-N	195.178	0.048	0	40	ACAB	
COC(=O)[C@H]1C[C@H](C(=O)O)C1(C)C	225781379	LBTPMFNHPCCPOW-PHDIDXHHSA-N	186.207	0.906	0	40	ACAB	
COC(=O)[C@@H](CO)n1cccc1	226032091	OIPXAMLFTNJIOA-SSDOTTSWSA-N	169.180	0.195	0	40	ACAB	
CON(C)C(=O)[C@@H]1CCOC1(C)C	256051738	KJSPKPBGUQZBKN-ZETCQYMHSA-N	187.239	0.821	0	40	ACAB	
N[C@H](CC12CC(F)(C1)C2)C(=O)O	584883994	QAKPBWVGMXTELO-LDXLETFUSA-N	173.187	0.681	0	40	ACAB	
Cc1nnc(O[C@H]2CCN(C)C2)s1	585651760	HCHMXUUTKGDCBY-ZETCQYMHSA-N	199.279	0.929	0	40	ACAB	
O=C1CC[C@@H](COc2nccs2)N1	585652344	XOHOMCKQXGBBQP-LURJTMIESA-N	198.247	0.801	0	40	ACAB	
CCn1cc(C(=O)NC2CC2)c(N)n1	1548919444	WGPUPZUCOSZEHJ-UHFFFAOYSA-N	194.238	0.377	0	40	ACAB	
N=C(N)NCc1cccs1	1458851	PUKXJLPQHIYTCF-UHFFFAOYSA-N	155.226	0.731	0	40	ACAB	
CC(=O)NC1=C/C(=C/[N+](=O)[O-])C=C1O	1657233	MJNTZPCIKLJIBU-XQRVVYSFSA-N	196.162	0.623	0	40	ACAB	
Cc1scc[n+]1C	1715413	WTHSUBLYGFYEKU-UHFFFAOYSA-N	114.193	0.881	0	40	ACAB	
c1cc(C2=NCCCN2)ccn1	2172354	JNICTRSIUQTZNS-UHFFFAOYSA-N	161.208	0.822	0	40	ACAB	
CC[C@@H](C)NS(=O)(=O)N(C)C	2739528	RLKHDJXQRGCMMX-ZCFIWIBFSA-N	180.273	0.181	0	40	ACAB	
OCC1=C(CO)CC=CC1	5566603	SZDVWAKBTYNAOK-UHFFFAOYSA-N	140.182	0.618	0	40	ACAB	
CS[C@H](C)CS(=O)(=O)O	6491882	YGWFLVVSKQEPSF-SCSAIBSYSA-N	170.255	0.626	0	40	ACAB	
O=CN/C=C\c1cc(O)ccc1O	13115350	SIHZWGODIRRSRA-ARJAWSKDSA-N	179.175	0.815	0	40	ACAB	
CCC[C@@H](CO)C(=O)O	16698008	HPVOTSMEHLZBJY-YFKPBYRVSA-N	132.159	0.480	0	40	ACAB	
O=C(O)CNCCc1cccs1	20368924	IVBZZWVZCBAMLG-UHFFFAOYSA-N	185.248	0.965	0	40	ACAB	in-vitro
CN1[C@H]2CC[C@@H]1CC(N)(C(=O)O)C2	20524119	GTHGYQQMJSFMJK-AVSFMBPQSA-N	184.239	0.025	0	40	ACAB	
COCc1cc(C)nc(N)c1C(N)=O	32203723	CGPKMPSZBMWDLO-UHFFFAOYSA-N	195.222	0.218	0	40	ACAB	
c1c[nH]c([C@@H]2CCCN2)n1	32914832	JUJYNCPRVMVRCV-LURJTMIESA-N	137.186	0.834	0	40	ACAB	in-vitro
N[C@H]1C=CCC1	34080615	VSYCRDXNSAXDIU-YFKPBYRVSA-N	83.134	0.664	0	40	ACAB	
O[C@@H](CNC1CC1)CN1CCCCC1	34978491	WVLFBGBLHWMOPR-NSHDSACASA-N	198.310	0.585	0	40	ACAB	
Cc1nc([C@](C)(N)C2CC2)no1	36762199	NNCJALDCIBZIBQ-MRVPVSSYSA-N	167.212	0.962	0	40	ACAB	in-vitro
OCc1cncc(CO)c1	37594148	HYUQKAGYJAFMBA-UHFFFAOYSA-N	139.154	0.066	0	40	ACAB	in-vitro
Cc1noc([C@H]2CNCCO2)n1	43705219	HNKZDNYVECSROR-ZCFIWIBFSA-N	169.184	0.039	0	40	ACAB	
NCCc1cccc(F)n1	44399209	MLAIHKSFUVXURV-UHFFFAOYSA-N	140.161	0.722	0	40	ACAB	
c1csc(CN2CCNCC2)n1	49533910	NEPNZBBYKHIRKO-UHFFFAOYSA-N	183.280	0.548	0	40	ACAB	
COCc1cc(CN)ccn1	57354263	YURHAOZAOREKTF-UHFFFAOYSA-N	152.197	0.687	0	40	ACAB	
O=C(O)c1cnn(CC2CC2)c1	68954930	CBBXSDWRLKFMCW-UHFFFAOYSA-N	166.180	0.991	0	40	ACAB	in-vitro
Cc1cc(CO)c[nH]c1=O	71244776	SXMDRBFGLICTJD-UHFFFAOYSA-N	139.154	0.176	0	40	ACAB	
CC(C)C[C@H]1COC(N)=N1	78724563	RNWLMLQZIFLCSQ-LURJTMIESA-N	142.202	0.746	0	40	ACAB	
CC1(C)[C@@H](O)C[C@@H]1O	80557398	CREZVKNYLKCGGU-WHFBIAKZSA-N	116.160	0.138	0	40	ACAB	in-vitro
CC(=O)c1noc(C)n1	82835949	UWGQVCYBHXWAJK-UHFFFAOYSA-N	126.115	0.581	0	40	ACAB	in-vitro
Cc1c([C@H]2C[C@H]2N)cnn1C	86552751	IHWXVESOTKBSJR-HTRCEHHLSA-N	151.213	0.543	0	40	ACAB	
Cc1ccc2c(O)nc(O)nc2n1	95643138	MUMFMRMWLWUMDW-UHFFFAOYSA-N	177.163	0.744	0	40	ACAB	
CS(=O)(=O)CC1(C(=O)O)CCC1	96532056	WLKWHXHWEFZCJT-UHFFFAOYSA-N	192.236	0.286	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2C(=O)CC[C@H](C1)C2=O	103707696	BHVNDDWFFJNZPJ-VQVTYTSYSA-N	196.202	0.645	0	40	ACAB	
O=C1[C@H]2CCC[C@H]1CNC2	104154922	DBWLVRLNIRJCQE-BQBZGAKWSA-N	139.198	0.575	0	40	ACAB	
C[C@@]1(O)C[C@@H]2CC[C@H](C1)N2	104701353	AJPSDOLVFRJEID-JIGDXULJSA-N	141.214	0.652	0	40	ACAB	in-vitro
Cc1nn(C)cc1CNCCCCO	160234962	SDQJRNFNNVFQHX-UHFFFAOYSA-N	197.282	0.591	0	40	ACAB	
O=C1CCOC[C@H]1OC(F)(F)F	953061382	JCKXBPFCAQSUAG-RXMQYKEDSA-N	184.113	0.881	0	40	ACAB	
N=c1[nH]c2cccnc2cc1C(=O)O	2049399091	MDOZBYSCTKLYFT-UHFFFAOYSA-N	189.174	0.741	0	40	ACAB	
Cc1[nH]n(C(C)(C)C)c(=O)c1CCO	1384377	MEDKOTQASQRTIM-UHFFFAOYSA-N	198.266	0.775	0	40	ACAB	
CCCCNC(=O)/C=C/C(=O)OC	2184690	HFMPYWLGKKVUFE-AATRIKPKSA-N	185.223	0.632	0	40	ACAB	
O=C(O)/C=C/c1c(O)cc(O)cc1O	2504936	WZXRANWBPPOXDE-OWOJBTEDSA-N	196.158	0.901	0	40	ACAB	
O=C(NCO)C(Cl)(Cl)Cl	2515923	VDGDOWDNOPBCRE-UHFFFAOYSA-N	192.429	0.423	0	40	ACAB	
CN1CCC(NC[C@@H]2CCCO2)CC1	4030533	ZDXPPVJOETXBJZ-NSHDSACASA-N	198.310	0.849	0	40	ACAB	in-vitro
N[C@H]1[C@@H](O)C[C@@H]2CCCC[C@@H]21	4202531	WLWLJSCPMJUGAL-XSPKLOCKSA-N	155.241	0.885	0	40	ACAB	
O=C(O)CNCc1ccc(F)cc1	4670113	NWZUJCANYJTQFS-UHFFFAOYSA-N	183.182	1.000	0	40	ACAB	in-vitro
O=C(O)[C@H]1CSC(=S)N1	5134857	SQUOCHQOQMZGQP-UWTATZPHSA-N	163.223	0.061	0	40	ACAB	endogenous,in-man
CC1(C)O[C@H]1CO	5762682	HJXAWVLTVYGIBH-BYPYZUCNSA-N	102.133	0.156	0	40	ACAB	in-vitro
O=C(NC[C@H]1CCCO1)C1CC1	5898350	XWRJJSNRJZLSKA-MRVPVSSYSA-N	169.224	0.692	0	40	ACAB	
Cn1c(=O)ccc2c1ccc(=O)n2C	6320590	HJGFQDYJNIJTSE-UHFFFAOYSA-N	190.202	0.237	0	40	ACAB	
COc1cc2c(cc1CO)OCO2	8727766	IQXQQVAWSZMZLW-UHFFFAOYSA-N	182.175	0.916	0	40	ACAB	
C=Cn1nnc(NC(=O)CCCC)n1	10119589	VTAXCQLXKKWOFE-UHFFFAOYSA-N	195.226	0.902	0	40	ACAB	
CNCc1ccccc1N	11920619	KNHJWNJISZHGDV-UHFFFAOYSA-N	136.198	0.988	0	40	ACAB	in-vitro
CO[C@@H]1CCCN1C=O	14684421	DIMCOLKYJNAEQA-ZCFIWIBFSA-N	129.159	0.211	0	40	ACAB	
Cc1nc(N)c(N=O)c(=O)[nH]1	16951967	DRDJDNORXOOBHR-UHFFFAOYSA-N	154.129	0.058	0	40	ACAB	in-vitro
CCNC[C@@H]1COCCO1	19737061	CLHCIYHDEXJKHF-SSDOTTSWSA-N	145.202	0.011	0	40	ACAB	
O=P(O)(O)[C@@H](O)c1ccncc1	26277005	YLAIKVDOERQUIK-ZCFIWIBFSA-N	189.107	0.250	0	40	ACAB	
COC(=O)c1ccc(CO)cc1N	32221714	KAVHHQDCLHUMBC-UHFFFAOYSA-N	181.191	0.548	0	40	ACAB	
CS(=O)(=O)C1CCC(O)CC1	32914945	MCOFLYDKYGTKCU-UHFFFAOYSA-N	178.253	0.335	0	40	ACAB	
Cn1c2c(ccc1=O)CCC2	34102310	ASZOSDBRLAKXIT-UHFFFAOYSA-N	149.193	0.874	0	40	ACAB	
C=CC(=O)Nc1cnccn1	36335082	RNPZITFKJCNPPJ-UHFFFAOYSA-N	149.153	0.601	0	40	ACAB	
CC(C)(O)CNC1CCOCC1	37692346	JRCNNLWYWYAKEO-UHFFFAOYSA-N	173.256	0.526	0	40	ACAB	in-vitro
O=c1cc(O)c(F)c[nH]1	39116739	SSLKYUHVHLAUNE-UHFFFAOYSA-N	129.090	0.220	0	40	ACAB	
CNC[C@H]1CCCC[C@@H]1O	39235670	QJBNIGRBINVWPM-SFYZADRCSA-N	143.230	0.757	0	40	ACAB	in-vitro
c1cc(C[C@@H]2CNCCN2)ccn1	39952438	VQTOBKXDDUOIDX-SNVBAGLBSA-N	177.251	0.186	0	40	ACAB	
CC(C)OCCN1CCC(N)CC1	49258824	DIQIGODADKVZEQ-UHFFFAOYSA-N	186.299	0.835	0	40	ACAB	in-vitro
C[C@@]12CC[C@]3(C)OCC(CO)(CO1)N23	49538687	WOKUYHJTKOEMBG-IUCAKERBSA-N	199.250	0.306	0	40	ACAB	in-vitro
O=C(O)c1cc2n(n1)CCOC2	49582149	UDHQXLDAEVRNIZ-UHFFFAOYSA-N	168.152	0.112	0	40	ACAB	in-vitro
C[C@H]1CNCCN(C)C1	49660799	SFCRWIPFNLBDHS-ZETCQYMHSA-N	128.219	0.158	0	40	ACAB	
Cn1cc2ccnc(C(=O)O)c2n1	74307716	CMARRNICCZXROJ-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
CC1(C)C(=O)CCNC1=O	81914779	VXJPHMNYLXKYRP-UHFFFAOYSA-N	141.170	0.102	0	40	ACAB	
Cn1ccnc1-c1nnc(N)s1	83255286	YXNPTJYRWDNXLI-UHFFFAOYSA-N	181.224	0.521	0	40	ACAB	in-vitro
CN1C[C@H](CC(=O)O)CCC1=O	84443142	ZMYRTVGZYPZWMQ-LURJTMIESA-N	171.196	0.330	0	40	ACAB	
CCOC1CC(C(=O)O)C1	96509252	YGZXZRBNENMLIE-UHFFFAOYSA-N	144.170	0.886	0	40	ACAB	in-vitro
O=C1N[C@H](C2CCNCC2)CO1	96509478	UDYHHOKBSSUHTR-ZETCQYMHSA-N	170.212	0.094	0	40	ACAB	
C[C@@H]1CN(C)CC[C@H]1N	101270612	WLFDKDVGHUCVFY-RNFRBKRXSA-N	128.219	0.285	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1CCOC(=O)CC1	217774335	MEYMFRXJFXOZHU-ZETCQYMHSA-N	186.207	0.893	0	40	ACAB	
CN(C)CCNc1ccnnc1	225734721	IHRDXZOYBCVKOZ-UHFFFAOYSA-N	166.228	0.450	0	40	ACAB	
CC1(C)C(N)C(C)(C)C1N	1560649	QWEVGNOJPHTVEY-UHFFFAOYSA-N	142.246	0.707	0	40	ACAB	
C[C@@H]1CN[C@@H](C(=O)O)C1	1605763	KKJQZEWNZXRJFG-CRCLSJGQSA-N	129.159	0.069	0	40	ACAB	endogenous,in-man
OC[C@H](O)COc1ccc(F)cc1	1624736	AKWLXYPVWJFZMG-QMMMGPOBSA-N	186.182	0.558	0	40	ACAB	
C[C@]1(C(=O)O)CCC[C@@H]1C(=O)O	1661338	GSCSXBLPLCKKKI-XRGYYRRGSA-N	172.180	0.962	0	40	ACAB	in-vitro
C[C@H]1CC(N)C[C@H](C)O1	1714273	KFHJTIAGNFALSH-WDSKDSINSA-N	129.203	0.901	0	40	ACAB	
CO[C@H](C)COC[C@H](C)O	2019637	FOLPKOWCPVGUCA-NKWVEPMBSA-N	148.202	0.419	0	40	ACAB	in-vitro
CC(=O)Nc1ccc[n+]([O-])c1	2571276	PXIZJUJPHCTYAR-UHFFFAOYSA-N	152.153	0.278	0	40	ACAB	
CC[S@](=O)c1ncc2cnccn12	5012594	ZGCZDUXYVMOMDZ-CYBMUJFWSA-N	195.247	0.857	0	40	ACAB	
Cc1nc(CC(=O)O)co1	14988220	NIIQFRPJZYDYBT-UHFFFAOYSA-N	141.126	0.610	0	40	ACAB	in-vitro
CC(=O)NC1CCC(N)CC1	19421948	DGCIBJXJCNPBTN-UHFFFAOYSA-N	156.229	0.392	0	40	ACAB	in-vitro
COCCN[C@H](C)COC	20041920	BWIQDBIDABMYHF-SSDOTTSWSA-N	147.218	0.257	0	40	ACAB	in-vitro
NCCOCC(F)(F)C(F)F	20517866	CKFWNSPHTUEFTF-UHFFFAOYSA-N	175.125	0.862	0	40	ACAB	in-vitro
CCN1CC[C@]2(CCCNC2)C1=O	23508788	OWITXTLBTBXEDK-JTQLQIEISA-N	182.267	0.608	0	40	ACAB	
C[C@H](N)[C@H](C)CCN	26155245	OLTBRQIRRDQOTO-RITPCOANSA-N	116.208	0.319	0	40	ACAB	
COCc1cc(N)on1	26512604	AHVPKQBVXKQCOK-UHFFFAOYSA-N	128.131	0.403	0	40	ACAB	
C[C@@H]1CN(C(=S)S)[C@H](C)CN1	31624002	WZGAXFZTASRQJD-PHDIDXHHSA-N	190.337	0.883	0	40	ACAB	
CN(C)c1ccnc(N)c1	32175846	QEDNABCLVCJRLV-UHFFFAOYSA-N	137.186	0.730	0	40	ACAB	in-vitro
CCOC(=O)c1c(C)n[nH]c1NN	34633363	VLINEBUOHOGPIP-UHFFFAOYSA-N	184.199	0.180	0	40	ACAB	
CC(C)C[C@H](N)C(=O)Nc1cn[nH]c1	35764247	ALGKOHNGIBYOCC-QMMMGPOBSA-N	196.254	0.722	0	40	ACAB	
NC(=O)c1ccc(-c2nnco2)cc1	37388514	CDDMBGSCSKUNIN-UHFFFAOYSA-N	189.174	0.836	0	40	ACAB	
N=C(N)NCCc1cccs1	53278600	QZHOXVQJYIXIOM-UHFFFAOYSA-N	169.253	0.774	0	40	ACAB	
CNc1ccc(N2CCOCC2)nc1	62796840	LTHXVPCATJZGBW-UHFFFAOYSA-N	193.250	0.960	0	40	ACAB	in-vitro
Cc1cc(CO)cc[n+]1[O-]	71256161	BILNFNPANRMZQB-UHFFFAOYSA-N	139.154	0.121	0	40	ACAB	
C[C@H]1CN(Cc2cncs2)CCN1	72203319	YULFUWBRVDLQQP-QMMMGPOBSA-N	197.307	0.937	0	40	ACAB	
CO[C@@H]1CCCN(CCO)C1	79391951	ITSAIKUTLAJVEH-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	
CN1CC[C@@H](N(CCN)C2CC2)C1	79406331	NZVDEINLXDVJJE-SNVBAGLBSA-N	183.299	0.114	0	40	ACAB	
CC[C@@H]1CC(=O)CCN1	83267383	QXEIRMLCUYRJCT-ZCFIWIBFSA-N	127.187	0.718	0	40	ACAB	
Nc1ccc2nnc(CCCO)n2c1	86085624	AKJAMEXLWVXKBG-UHFFFAOYSA-N	192.222	0.236	0	40	ACAB	
O=Cc1cnc2c(c1)NC(=O)CO2	91301662	PQMUQDZBLMQFKU-UHFFFAOYSA-N	178.147	0.225	0	40	ACAB	
O=Cc1cc2c(nn1)OCCO2	95829460	CAZNYHXZJYLYJA-UHFFFAOYSA-N	166.136	0.060	0	40	ACAB	
FC1(F)CNCc2cn[nH]c21	96028449	BKCWCIOBXLZHSX-UHFFFAOYSA-N	159.139	0.605	0	40	ACAB	
C=CS(=O)(=O)C1CC1	96524226	PAWCXWDOQHHSFW-UHFFFAOYSA-N	132.184	0.707	0	40	ACAB	
OCC1([C@H](O)C2CC2)CCC1	96527273	ATUGITIPZQEXOU-MRVPVSSYSA-N	156.225	0.920	0	40	ACAB	
O=C1C[C@H]2[C@@H]3[C@H]4C(=O)C[C@H]2[C@H]2[C@H]1[C@H]3[C@@H]42	104291660	AGHYGWNITRPMAH-DYHNIMCBSA-N	188.226	0.902	0	40	ACAB	
CCN1[C@H]2CCNC[C@H]1CC2	105302980	ZPVSMOTYIZLOEE-RKDXNWHRSA-N	154.257	0.833	0	40	ACAB	
COC(=O)c1nccc(N(C)C)n1	145728798	MJQSKSQHCXDQJF-UHFFFAOYSA-N	181.195	0.329	0	40	ACAB	
CCN1C(=O)C[C@@H]2C[C@H]1[C@H](C(=O)O)C2	225802885	RUELAWMLBYTRLJ-RNJXMRFFSA-N	197.234	0.718	0	40	ACAB	
CN1CCCN([C@H]2CCC[C@H]2O)CC1	250606166	LHHBXEOFABPUQJ-WDEREUQCSA-N	198.310	0.537	0	40	ACAB	
C1=NCCN=CCCNCCNCC1	713757265	AVUUQOOIEZSGIC-UHFFFAOYSA-N	196.298	0.101	0	40	ACAB	
Cc1cn(CC2(O)CCC2)nn1	853718622	LZUREHCJPMHPTE-UHFFFAOYSA-N	167.212	0.502	0	40	ACAB	
CC(=O)[C@H](N)CC(C)C	1570960	RVCJZAGFTBLSSU-SSDOTTSWSA-N	129.203	0.949	0	40	ACAB	
Nc1cccc(-n2ncc(N)n2)c1	5589073	MRQAYKOPIVUEMU-UHFFFAOYSA-N	175.195	0.432	0	40	ACAB	
C[C@H](N)Cn1nnc2ccccc21	11849643	HFIFZHVKGMAMGR-ZETCQYMHSA-N	176.223	0.779	0	40	ACAB	
NC(=S)CCOC[C@H]1CCCO1	19435979	NOGWELOBZZAETQ-SSDOTTSWSA-N	189.280	0.858	0	40	ACAB	
CCC[C@@H](C)NCC(=O)N(C)C	20040517	TXVCGKSRLNLBLN-MRVPVSSYSA-N	172.272	0.853	0	40	ACAB	
C[C@H]1Cc2n[nH]c(C(=O)O)c2C1	28948752	IHJUDHJDJKMDBS-SCSAIBSYSA-N	166.180	0.843	0	40	ACAB	
COC(=O)CCn1nccc1N	34425130	FQVJCBNQXHBOLQ-UHFFFAOYSA-N	169.184	0.028	0	40	ACAB	
CNc1cccc(S(=O)(=O)O)c1	34589364	XRDCAKRYIFMDMC-UHFFFAOYSA-N	187.220	0.975	0	40	ACAB	
Clc1cnc(O[C@@H]2CCNC2)nc1	35090183	LAGRBRPKSSCZIM-SSDOTTSWSA-N	199.641	0.871	0	40	ACAB	
CCOC(=O)[C@@H](CC)C(=O)O	37625887	VNDPUMWYEFWECV-YFKPBYRVSA-N	160.169	0.660	0	40	ACAB	
C[C@@]12CC(N)=NC[C@@H]1C2	38233815	CGURNTATKOELSV-CAHLUQPWSA-N	124.187	0.774	0	40	ACAB	
CC(C)[C@H](O)CC(=O)O	38759339	BOAHYOWLXYZJSN-RXMQYKEDSA-N	132.159	0.478	0	40	ACAB	
COC(=O)C1C[C@H]2CNC[C@@H]2C1	43200224	FHIJCASAUMRSAS-YUMQZZPRSA-N	169.224	0.405	0	40	ACAB	
OCC1CCN(C[C@@H]2CCCO2)CC1	47958842	RXSXHLCAGDJMPF-NSHDSACASA-N	199.294	0.870	0	40	ACAB	
Nc1nnc(CCCC(=O)O)s1	49806159	NEADBMMZXPQSPL-UHFFFAOYSA-N	187.224	0.528	0	40	ACAB	
COC(=O)c1[nH]c(C)cc1NC(N)=O	57352389	OBPNXOLVTJGCKD-UHFFFAOYSA-N	197.194	0.600	0	40	ACAB	
CONC(=O)c1ccc(OC)cc1O	58134779	DOROVEJBWMNQNR-UHFFFAOYSA-N	197.190	0.692	0	40	ACAB	
COc1nc(O)nc(Cl)n1	61514028	DKWORJMVDCNYOF-UHFFFAOYSA-N	161.548	0.239	0	40	ACAB	
C[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1N	74941850	QKXUJCFQMFMUBY-APPZFPTMSA-N	182.267	0.592	0	40	ACAB	
Cc1nnc2n1C[C@@H](CO)CC2	74941913	UDYCPDPVMWJYTO-ZETCQYMHSA-N	167.212	0.141	0	40	ACAB	in-vitro
O=C(O)[C@@]12CCC[C@@H](C1)NC2	75772412	SJEIZCZCWNOYFV-XPUUQOCRSA-N	155.197	0.603	0	40	ACAB	
NCCc1nccc(Cl)n1	77032288	MTNPKOWARBLPRX-UHFFFAOYSA-N	157.604	0.631	0	40	ACAB	
CCN(CCN)C[C@H]1CCCN1C	79406174	ALMNYNHMJMWNAE-SNVBAGLBSA-N	185.315	0.361	0	40	ACAB	
NC[C@H]1CC[C@@H]1CF	82163063	XSNOQHJFYRWETK-PHDIDXHHSA-N	117.167	0.941	0	40	ACAB	
OCc1cn2cc(F)ccc2n1	82694678	GQTDOTCPDYZHAH-UHFFFAOYSA-N	166.155	0.966	0	40	ACAB	
CC(C)(O)[C@@H](N)C1CC1	84327322	UPUDUWVEAZOVQS-LURJTMIESA-N	129.203	0.495	0	40	ACAB	in-vitro
CCN1C[C@H](C)NCCC1=O	84427096	LDRWMNJTKLPJIF-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	
C[C@H](O)Cn1ccccc1=N	100231252	UHUXXWYNVPYAKZ-ZETCQYMHSA-N	152.197	0.348	0	40	ACAB	
O=C1C2[C@H]3C4C5[C@H]2[C@@H]5C1[C@H]43	104289210	FDUXMPPITMPOKI-IHRDBNISSA-N	132.162	0.553	0	40	ACAB	
CCNCCCCC(=O)O	104616112	PVCJCCPKWQZJOB-UHFFFAOYSA-N	145.202	0.851	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](CN)C1	108366792	BXDPYABJKQOJKC-RQJHMYQMSA-N	157.213	0.534	0	40	ACAB	
COc1c(C(=O)O)cc(C)n(C)c1=O	142983754	OBNDADACWWBVTG-UHFFFAOYSA-N	197.190	0.401	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]1[C@@H]1CCOC1	216173971	YTNWEHOROMVJNB-DSYKOEDSSA-N	156.181	0.744	0	40	ACAB	
CC[C@]1(C)C[C@@]1(NC(C)=O)C(=O)O	256054847	YAUVVNSDDGXMHP-RKDXNWHRSA-N	185.223	0.766	0	40	ACAB	
Nc1scc[n+]1CCC(=O)O	1655491	HIABGWLMUCQEDP-UHFFFAOYSA-O	173.217	0.093	0	40	ACAB	
COCCNC(=O)c1cccnc1	3164685	GDHLMQLGKSJOSA-UHFFFAOYSA-N	180.207	0.458	0	40	ACAB	in-vitro
COc1ccc([C@H](N)C(=O)O)cc1F	3676834	BPKLMQYFJHGPQW-QMMMGPOBSA-N	199.181	0.919	0	40	ACAB	in-vitro
O=C(O)CCCCCNC1=NCCN1	4298412	OAHVPVCUEWBBPX-UHFFFAOYSA-N	199.254	0.180	0	40	ACAB	
CC(=O)[C@@]1(C)CO1	4722894	MQUWXOWAAZHBSG-RXMQYKEDSA-N	100.117	0.364	0	40	ACAB	in-vitro
C[C@@H]1[C@@H](O)CN1C(C)(C)C	5105207	XIKNVZCYMOPOSS-RQJHMYQMSA-N	143.230	0.850	0	40	ACAB	
Nc1nnn(-c2ccccc2)n1	17105037	CCGRYVAYKAMETC-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
CCc1c(O)nc2n(c1=O)CCS2	18209967	GDYJYCACEOUBCJ-UHFFFAOYSA-N	198.247	0.617	0	40	ACAB	
C[C@@H](CO)C(C)(C)O	26522731	ITZWYSUTSDPWAQ-YFKPBYRVSA-N	118.176	0.386	0	40	ACAB	in-vitro
NCCCCCCNC(=O)O	31357026	HDIHOAXFFROQHR-UHFFFAOYSA-N	160.217	0.773	0	40	ACAB	in-vitro
C[C@H](O)N1CCCCC1	33646720	MADORZDTLHDDEN-ZETCQYMHSA-N	129.203	0.811	0	40	ACAB	
Cn1ncc(C=O)c1Cl	34477539	BRTDPKPJDXNQEX-UHFFFAOYSA-N	144.561	0.886	0	40	ACAB	in-vitro
O=C(O)Cc1ncc(F)cc1F	44375298	XAIUEYODYSZRDR-UHFFFAOYSA-N	173.118	0.987	0	40	ACAB	
O=C1CCN(c2cccnn2)CC1	52815733	XPGJWGJIDWGNKW-UHFFFAOYSA-N	177.207	0.646	0	40	ACAB	
NC(=O)C[C@@H]1CCC[C@H](N)C1	55124200	HBONPVDVGITQKU-RQJHMYQMSA-N	156.229	0.379	0	40	ACAB	
CNCC1CCN(C(C)=O)CC1	63159433	RGJYOABHJQLZFV-UHFFFAOYSA-N	170.256	0.464	0	40	ACAB	
O=C1CCN([C@@H]2CCOC2)CC1	70072111	FHJVGXFAUUAPNB-MRVPVSSYSA-N	169.224	0.440	0	40	ACAB	
CNCc1ccc(N)nc1C	72224135	CWKRGWVCMIXHER-UHFFFAOYSA-N	151.213	0.692	0	40	ACAB	
Cc1ccc([C@H]2[C@H](N)C(=O)N2C)cc1	72228255	MEFDSTFMDYCNNX-UWVGGRQHSA-N	190.246	0.835	0	40	ACAB	
CCCC[C@H]1CN2C[C@H](O)C[C@H]2CN1	72233297	UMCUFNLUPHYNDS-GARJFASQSA-N	198.310	0.584	0	40	ACAB	
CN(C)C1CCC(OCCO)CC1	79390606	JMORDBQGSLRVSA-UHFFFAOYSA-N	187.283	0.868	0	40	ACAB	
CC1(C)C[S@@](=O)CCN1	82110573	LADLQUDXGGSLKJ-SECBINFHSA-N	147.243	0.117	0	40	ACAB	in-vitro
C[C@H]1C[C@H](N)CS1	82411686	DEBGAXRZVZMWSF-WHFBIAKZSA-N	117.217	0.839	0	40	ACAB	
c1cnc(N2C[C@@H]3CNC[C@@H]3C2)nc1	82666520	LYKHQBGOAHMZJI-DTORHVGOSA-N	190.250	0.132	0	40	ACAB	
O=C(O)[C@H]1Cc2ccncc2C1	83823349	YTQCZSCAOKEFKV-ZETCQYMHSA-N	163.176	0.881	0	40	ACAB	
CC(C)C(=O)NC[C@@H]1CO1	95097015	JAKFQZQSAWOVCI-ZCFIWIBFSA-N	143.186	0.157	0	40	ACAB	
CC(C)Cn1cc(NC(=O)CN)cn1	96509148	JHAOWSMQNOGBDA-UHFFFAOYSA-N	196.254	0.436	0	40	ACAB	
CO[C@@H]1COCC[C@H]1CC(=O)O	98103166	LEFWSQJPXUUBOH-NKWVEPMBSA-N	174.196	0.513	0	40	ACAB	
C1=C[C@@H]2C[C@@H]1CN2	100060434	KPFWYFYRULFDQP-PHDIDXHHSA-N	95.145	0.534	0	40	ACAB	
N[C@@H]1C[C@H](C(=O)O)CC1(F)F	199448220	BHPZNWIEWYKMGT-IUYQGCFVSA-N	165.139	0.444	0	40	ACAB	
CN1CC[C@H](CC(=O)O)CC1=O	211849387	YFUWKLBBPSNGMZ-LURJTMIESA-N	171.196	0.330	0	40	ACAB	
Cn1cnc(Br)cc1=O	222045012	NJTNJZZADPVPJP-UHFFFAOYSA-N	189.012	0.543	0	40	ACAB	
NC[C@@H]1C[C@@H]1[C@@H]1CCCO1	227051913	ACVLNHCGIPDVNU-FXQIFTODSA-N	141.214	0.760	0	40	ACAB	
CN1CCC[C@@H]2C[C@H](N)C[C@@H]21	250563052	CUNREIGKDUBMPI-VGMNWLOBSA-N	154.257	0.818	0	40	ACAB	
CCNC(=O)[C@H]1CC2(CC2)CN1	256050627	FWBDUXJRSIJFSZ-SSDOTTSWSA-N	168.240	0.265	0	40	ACAB	
CCOC[C@H]1CNCc2ncn(C)c21	306129180	HWQWXGQHIKMNGD-MRVPVSSYSA-N	195.266	0.643	0	40	ACAB	
CN(C(=O)C1CC1)[C@H]1CC[C@@H]1O	585298475	VTXFZMYAQYADRE-YUMQZZPRSA-N	169.224	0.378	0	40	ACAB	
O=C(C1CC1)N1CC(n2ccnn2)C1	585325036	GKKOKPJTLIYLTF-UHFFFAOYSA-N	192.222	0.071	0	40	ACAB	
COc1cc(OC)c(N)c(OC)n1	1775956391	UYBYPHLZOPJSLX-UHFFFAOYSA-N	184.195	0.690	0	40	ACAB	
O=C1O[C@H]2CC[C@@H]1C2	1676523	PXIPIYIAXWNZCU-UHNVWZDZSA-N	112.128	0.712	0	40	ACAB	
C[C@]1(O)CCC[C@]1(C)O	1758760	IICHVFLQUNQPON-BQBZGAKWSA-N	130.187	0.672	0	40	ACAB	
NC[C@H](CC(N)=O)c1ccccc1	1852212	VMVHUHPUIHFCLP-VIFPVBQESA-N	178.235	0.604	0	40	ACAB	
Cc1cn([C@@H]2CCCO2)c(=O)[nH]c1=O	4963160	RAAYJODWWOGQAU-ZETCQYMHSA-N	196.206	0.154	0	40	ACAB	
CO[C@H]1CC(=O)[C@H](OC)[C@H](C)O1	5431163	KOQNSXZGLJKKNF-UIISKDMLSA-N	174.196	0.352	0	40	ACAB	
C[C@H]1CSCCN1	19875247	KZZPRWYOUNLBQK-YFKPBYRVSA-N	117.217	0.711	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](C)CN([C@@H](C)C(N)=O)C1	32023648	NEMZPKYPNPZWHB-YIZRAAEISA-N	184.283	0.838	0	40	ACAB	
CCO[C@H]1C[C@@H]1C(=O)O	32629446	NXCVRYFUTLMBAE-WHFBIAKZSA-N	130.143	0.496	0	40	ACAB	in-vitro
COCCNC[C@@H](C)C(=O)OC	35133472	PHCITNZGUQHTEE-SSDOTTSWSA-N	175.228	0.032	0	40	ACAB	
CCOC(=O)c1c(C)noc1CO	39599804	IEEJBOFPPOHDNU-UHFFFAOYSA-N	185.179	0.652	0	40	ACAB	in-vitro
CN[C@@H]1CCC[C@@H]1S(C)(=O)=O	54930196	YVKMTUPGLFXONW-RQJHMYQMSA-N	177.269	0.172	0	40	ACAB	in-vitro
Cc1ncc(F)cc1C(N)=O	59574244	NXCXSSVDBNKGPZ-UHFFFAOYSA-N	154.144	0.628	0	40	ACAB	
COc1cnccc1CCN	66327922	LUOUKBFLILUAIJ-UHFFFAOYSA-N	152.197	0.591	0	40	ACAB	in-vitro
Cn1cnnc1-c1ccnc(N)c1	70623551	VDWPAVNSWCGVSY-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
CC1=C(C)[C@](C)(O)OC1=O	72115184	QCXQZXGUFOMZPQ-SSDOTTSWSA-N	142.154	0.588	0	40	ACAB	in-vitro
Cc1cc2c(=O)[nH]nnc2s1	74942300	QQLBXBAEGWPTAM-UHFFFAOYSA-N	167.193	0.688	0	40	ACAB	in-vitro
OCCNCc1nccnc1Cl	79422279	VPEZDEIZONGENS-UHFFFAOYSA-N	187.630	0.212	0	40	ACAB	
O=Cc1ccn2ncc(C(=O)O)c2c1	82390681	KVEMOOHREMNROK-UHFFFAOYSA-N	190.158	0.845	0	40	ACAB	in-vitro
CNC(=O)c1cnccc1N	82713322	PBTGPEBCBFBUFK-UHFFFAOYSA-N	151.169	0.023	0	40	ACAB	
NC1CC2(C1)C[C@H]2C(=O)O	82838290	ZIUJCJRJCYZVPM-DGLNKRQFSA-N	141.170	0.198	0	40	ACAB	
Cc1noc(CSC(=N)N)n1	83589322	UFMXVRMJDALZFT-UHFFFAOYSA-N	172.213	0.505	0	40	ACAB	
Cn1cncc1[C@H]1CNC(=O)C1	85182871	HOOHRWVPXXPRMV-ZCFIWIBFSA-N	165.196	0.024	0	40	ACAB	in-vitro
CO[C@@H]1[C@@H](CN)C12CCOCC2	96509565	UODZPLOZVHCKGY-HTQZYQBOSA-N	171.240	0.387	0	40	ACAB	
C[C@@H]1OC(=O)[C@H](C)C1=O	100265282	JZLFAWGGYBKIQL-DMTCNVIQSA-N	128.127	0.137	0	40	ACAB	
O[C@@H]1C[C@@H]2[C@@H]3C[C@H](C[C@@H]3O)[C@H]2C1	104295567	CHKGQWQNECUXJI-WJYNVNEKSA-N	168.236	0.774	0	40	ACAB	
COC[C@@H]1[C@H]2CNC[C@H]21	104616618	ONWFLWZVGKSSKJ-ZMONIFLSSA-N	127.187	0.098	0	40	ACAB	
CN[C@@H]1CCCC[C@@]1(C)O	104627530	KMMPFGUVUKURFE-HTQZYQBOSA-N	143.230	0.899	0	40	ACAB	
COC(=O)CCc1ccc(OC)nn1	217569192	GNODMPKYXGPDJE-UHFFFAOYSA-N	196.206	0.591	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2C(=O)CCCC[C@H]2N1	220997466	BFNMYWGGLKWBGS-RNJXMRFFSA-N	197.234	0.561	0	40	ACAB	
CON(C)C(=O)[C@H]1OCCC1(C)C	256050842	GSADUGXKEHJJEZ-SSDOTTSWSA-N	187.239	0.821	0	40	ACAB	
C[C@H](N)[C@@H](C)OCc1c[nH]cn1	257197961	OUFLFVMEXPWIDN-NKWVEPMBSA-N	169.228	0.662	0	40	ACAB	
COCc1cnc2n1CCN[C@@H]2C	306124817	CAGGCIGZVMVKQB-SSDOTTSWSA-N	181.239	0.694	0	40	ACAB	
COCc1noc2c1CNCC2	306129013	HRJORVTVYPGJQY-UHFFFAOYSA-N	168.196	0.467	0	40	ACAB	
CN(C)[C@@H]1CC[C@H]1CO	306260517	KGABGPOKOTZYBM-NKWVEPMBSA-N	129.203	0.319	0	40	ACAB	
Cc1cc(C(=O)N2CCC2)no1	306598852	GOFHEVNUVMCKSN-UHFFFAOYSA-N	166.180	0.829	0	40	ACAB	
N=C(N)[C@H]1CCCc2c[nH]nc2C1	575424783	MWGVFFJPVRUUOS-LURJTMIESA-N	178.239	0.841	0	40	ACAB	
c1cnc2ncncc2n1	897037	CPNGPNLZQNNVQM-UHFFFAOYSA-N	132.126	0.420	0	40	ACAB	in-vitro,metabolite
N[C@@H](C(=O)O)[C@H](O)c1ccc(F)cc1	1615740	YSNNRQFRXBIYIZ-HTQZYQBOSA-N	199.181	0.271	0	40	ACAB	in-vitro
CN(C[C@@H](O)CN)c1ccccc1	1707118	HAJBMSKVWATVDJ-JTQLQIEISA-N	180.251	0.442	0	40	ACAB	
COC(=O)[C@H]1CNC[C@@H]1C(F)(F)F	2513095	PKIKQIJAGVYORC-WHFBIAKZSA-N	197.156	0.557	0	40	ACAB	
N[C@@H]1c2ccsc2C(=O)[C@H]1O	3594155	QBYRVKQYQIOGJB-UHNVWZDZSA-N	169.205	0.305	0	40	ACAB	
CC1(C)O[C@H]2[C@H]3C[C@H](NC3=O)[C@H]2O1	4284322	CSGIROCFQXHTKS-JRTVQGFMSA-N	183.207	0.025	0	40	ACAB	
COC(=O)NCCCn1ccnc1	5386622	QLLQQEWGVKGGJU-UHFFFAOYSA-N	183.211	0.629	0	40	ACAB	
CCc1nnc(S)o1	8731367	NPXUQNFZTVOECH-UHFFFAOYSA-N	130.172	0.921	0	40	ACAB	
C[C@@H]1C[C@@H]1CNN	19278887	PEMSSOFWUSHKLU-RFZPGFLSSA-N	100.165	0.106	0	40	ACAB	in-vitro
OCCOc1cncc(Cl)n1	19870784	AZWABEJKPSAWMH-UHFFFAOYSA-N	174.587	0.501	0	40	ACAB	
C[C@@H](O)c1cccnc1N	21985758	SHHIJGHJYYFDQH-RXMQYKEDSA-N	138.170	0.717	0	40	ACAB	
C1CN[C@H]2CCC[C@H]2OC1	24513138	NJJUVEHYGBGSLY-JGVFFNPUSA-N	141.214	0.917	0	40	ACAB	
O=CN[C@H](CC(=O)O)c1ccccc1	34374897	FHCPDHZTKQFWKO-SECBINFHSA-N	193.202	0.948	0	40	ACAB	
C[C@H]1CCC[C@@](N)(C(N)=O)C1	37460011	SDIIMRDPIGEJIP-XPUUQOCRSA-N	156.229	0.379	0	40	ACAB	
CCc1nc(C(=O)O)c(C(=O)O)[nH]1	38550857	UABYSXCDWOEBRI-UHFFFAOYSA-N	184.151	0.369	0	40	ACAB	
C[C@@](N)(CNC1CC1)C1CC1	40408445	HKUUDIPOJVUKCV-SECBINFHSA-N	154.257	0.866	0	40	ACAB	in-vitro
CCNC(=O)c1cc(C)no1	45813949	OZPYFKJAHZHDKC-UHFFFAOYSA-N	154.169	0.733	0	40	ACAB	
O=C(O)C(F)(F)C1(O)CCC1	52266470	OTAIIWWWPNARPR-UHFFFAOYSA-N	166.123	0.621	0	40	ACAB	in-vitro
FC[C@@]12CCNC[C@@H]1C2	57219055	VKXJFGBRBGYUGU-BQBZGAKWSA-N	129.178	0.956	0	40	ACAB	
OCCCN[C@@H]1CCCSC1	61572190	GHDBFSVZHUJWDP-MRVPVSSYSA-N	175.297	0.854	0	40	ACAB	
CN1C(=O)C[C@@H](N)[C@@H]1c1cccnc1	62208990	BOXJMJPCKDUFDJ-SCZZXKLOSA-N	191.234	0.312	0	40	ACAB	
C[C@@]1(C(=O)O)CCCOC1	62234597	GYXCLKMUISFKJR-SSDOTTSWSA-N	144.170	0.888	0	40	ACAB	in-vitro
Nc1ccc2c(N)ncnc2c1	71255758	TUNAEQJUVKPZRK-UHFFFAOYSA-N	160.180	0.794	0	40	ACAB	
COCCn1cccc1CN	85581367	DPZVFVXGOGXTBE-UHFFFAOYSA-N	154.213	0.593	0	40	ACAB	
COC[C@@]1(C)C[C@H]1CO	88158584	YGVIKDZRWZDGBD-NKWVEPMBSA-N	130.187	0.651	0	40	ACAB	
Nc1ccc(=O)[nH]c1Cl	90225814	PWSZBXLJPSKYRS-UHFFFAOYSA-N	144.561	0.611	0	40	ACAB	in-vitro
Cc1ccc(=O)[nH]c1CC(=O)O	95836900	HRFWBUPNWSLINM-UHFFFAOYSA-N	167.164	0.310	0	40	ACAB	
CN1CCC[C@@]2(C[C@H](N)CCO2)C1	96510422	LZEIQAFDTSFAMW-NXEZZACHSA-N	184.283	0.589	0	40	ACAB	
Cn1cncc1[C@@H]1CCCNC1	96862950	PBRUBQUSRYGJFR-MRVPVSSYSA-N	165.240	0.887	0	40	ACAB	
NC(=O)C12CC3C[C@H](C1)C(=O)[C@H](C3)C2	100146455	WBKQGUVLWVPHQU-YFHNAJJPSA-N	193.246	0.867	0	40	ACAB	
Cn1ccc2c(=O)nc(Cl)[nH]c21	203355896	JOAMXRZVRQZUJM-UHFFFAOYSA-N	183.598	0.915	0	40	ACAB	
CC(C)[C@H](O)[C@]1(CN)C[C@H]1C	242390211	AERBHUPKYOWSLY-VGMNWLOBSA-N	157.257	0.988	0	40	ACAB	
CSc1nnc2c(N)ncnc2n1	256050927	HAPZZFPLRDZFGO-UHFFFAOYSA-N	194.223	0.119	0	40	ACAB	
Cc1ccnc(N(C)[C@H]2CC[C@H]2O)n1	585297386	CATAHGPIHANLJL-DTWKUNHWSA-N	193.250	0.745	0	40	ACAB	
Cc1nnc(N(C)[C@H]2CC[C@H]2O)s1	585297525	GAVMITGVROTGLY-NKWVEPMBSA-N	199.279	0.806	0	40	ACAB	
CCN(C)C(=O)c1cnc(O)n1C	630705766	HEUMQPHWLMFVDE-UHFFFAOYSA-N	183.211	0.218	0	40	ACAB	
c1nnn2c1Sc1cnnn1CC2	1409705	OQVTWJGQUCVQQL-UHFFFAOYSA-N	194.223	0.034	0	40	ACAB	
COC(=O)C1(COC(C)=O)CC1	1717776	WVABSEUXHHLNHC-UHFFFAOYSA-N	172.180	0.503	0	40	ACAB	
NNc1nc(F)c(F)c(N)c1F	2386496	NNAPOUMJOQASRU-UHFFFAOYSA-N	178.117	0.367	0	40	ACAB	
Oc1ccc(-c2nn[nH]n2)cc1	5027131	QOYMNYWFHZFXHR-UHFFFAOYSA-N	162.152	0.572	0	40	ACAB	in-vitro
N[C@H](C(=O)O)C1SCCS1	5426096	MQUMNKDULYGRPJ-GSVOUGTGSA-N	179.266	0.204	0	40	ACAB	
CC(C)(C)CC(=O)Nc1nnn[nH]1	6781360	IMDKJWGJNJLEEA-UHFFFAOYSA-N	183.215	0.574	0	40	ACAB	
c1cc2c(o1)CNCC2	19408262	ZKAYEFAKZWTAGS-UHFFFAOYSA-N	123.155	0.925	0	40	ACAB	
CC(C)C[C@H](N)C(=O)N(C)C	19472654	VINQQWZFGIKZAZ-ZETCQYMHSA-N	158.245	0.448	0	40	ACAB	in-vitro
CNc1cncc([C@H]2CCCNC2)n1	19686604	WHDPYBNKLDFCGP-QMMMGPOBSA-N	192.266	0.985	0	40	ACAB	
CN1CCNc2cnccc21	20974964	SEAXJGMTMBKZNW-UHFFFAOYSA-N	149.197	0.943	0	40	ACAB	in-vitro
CCc1cc(CN)no1	26547744	BPTOWLOEDKFJRE-UHFFFAOYSA-N	126.159	0.696	0	40	ACAB	in-vitro
Cc1cn2c(n1)CC[C@@H](N)C2	36683687	FRZORHXWYZCJLG-SSDOTTSWSA-N	151.213	0.465	0	40	ACAB	in-vitro
CC(C)[C@@H](C(=O)O)N1CCCC1=O	36960407	WJZAJCDDTQLUJW-QMMMGPOBSA-N	185.223	0.718	0	40	ACAB	in-vitro
CC(C)c1cc(C(N)=O)[nH]n1	39134153	QFGLCVUCLKAPKT-UHFFFAOYSA-N	153.185	0.632	0	40	ACAB	
O=S1(=O)Cc2ccccc2CN1	39369431	JQMLVFGUCQRCFZ-UHFFFAOYSA-N	183.232	0.620	0	40	ACAB	
CCc1cnn(C)c1N	42413659	XZBOXHMZSAQASG-UHFFFAOYSA-N	125.175	0.565	0	40	ACAB	
O=C(O)c1cn([C@@H]2CCC[C@H]2O)nn1	50213435	MNPYANWHSJEFHD-RNFRBKRXSA-N	197.194	0.062	0	40	ACAB	
c1ccc(CO[C@H]2CCNC2)nc1	51782603	FIXUFKVTRYTERV-JTQLQIEISA-N	178.235	0.960	0	40	ACAB	in-vitro
c1cc(N[C@@H]2CCNC2)ncn1	52094006	DMMXYRXUVPJIRJ-SSDOTTSWSA-N	164.212	0.250	0	40	ACAB	
O=C(O)C1CCN(C(=O)O)CC1	66340299	IIKFXOLJMNWWCH-UHFFFAOYSA-N	173.168	0.461	0	40	ACAB	
CC(=O)N1CCCOCC1	70232910	BBFXVZIBSQSSNM-UHFFFAOYSA-N	143.186	0.255	0	40	ACAB	
Nc1cccnc1N1CCCNCC1	71976809	QJTVEQCDKXVSPQ-UHFFFAOYSA-N	192.266	0.464	0	40	ACAB	
C[C@H](N)[C@H](C)CC(=O)N(C)C	72208157	WHOFVPGJKMHRJV-RQJHMYQMSA-N	158.245	0.448	0	40	ACAB	
O=C(O)c1cn2c(n1)NCCC2	72233227	YNPIVLKXXMTJRM-UHFFFAOYSA-N	167.168	0.397	0	40	ACAB	
CC(C)(C)[C@@H](CN)C(=O)O	77028791	MVGZPYGHSNPXQQ-YFKPBYRVSA-N	145.202	0.692	0	40	ACAB	
O=C(O)[C@@H]1C=CN=C2N=CC=C21	77031851	ZTHODDCXPWJNSU-ZCFIWIBFSA-N	162.148	0.624	0	40	ACAB	
COC[C@H]1CCCCN1CCN	79391984	ZOGFVHFOHYWWAB-SECBINFHSA-N	172.272	0.446	0	40	ACAB	
CN(CCO)C[C@@H]1CCCN(C)C1	79405882	BSBXNTNRTYQGLN-SNVBAGLBSA-N	186.299	0.252	0	40	ACAB	
CCN(C[C@@H]1CCCCN1)C(C)=O	79438090	KBFCGZPSFGABOE-JTQLQIEISA-N	184.283	0.997	0	40	ACAB	
CC[C@@H]1CN(C(C)=O)CC[C@H]1N	83255375	MADRMDMNNOMONO-RKDXNWHRSA-N	170.256	0.592	0	40	ACAB	in-vitro
CCN1C(=O)C[C@@H](C(=O)O)[C@H]1C	84332021	IZRLCDDAOYEKPN-PHDIDXHHSA-N	171.196	0.328	0	40	ACAB	
O=C1[C@H]2CC[C@@H]1CC(CO)C2	85385960	JPYKIRBDXUDDGO-IEESLHIDSA-N	154.209	0.984	0	40	ACAB	
NNc1ccc2cn[nH]c2c1	89197317	JEUOXVBPTOLXDQ-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	in-vitro
CC1(C)COc2cc(N)nn2C1	96029471	IJLLIJVTMLXUSL-UHFFFAOYSA-N	167.212	0.884	0	40	ACAB	
CCS(=O)(=O)[C@H](C)[C@@H](O)C1CC1	96519451	ANRNLUNDBGAYRP-HTRCEHHLSA-N	192.280	0.581	0	40	ACAB	
COC[C@]1(C)COCCN1	98213650	XXTSZXIAVAGCRD-SSDOTTSWSA-N	145.202	0.011	0	40	ACAB	
CN1C[C@@H]2CC[C@@H](C1)N2	100005234	OQMSHITZFTVBHN-BQBZGAKWSA-N	126.203	0.052	0	40	ACAB	
CN[C@H]1C(=O)Nc2ccccc21	100133902	GHJJAJRDPSLVGZ-MRVPVSSYSA-N	162.192	0.899	0	40	ACAB	
Cc1ncsc1[C@H]1NC(=O)NC1=O	100503053	ZIPAGAKSXLWFQK-SCSAIBSYSA-N	197.219	0.332	0	40	ACAB	
O=C1[C@H]2[C@@H]3[C@H]4[C@H]2C(=O)[C@@H]2[C@@H]4C=C[C@H]3[C@@H]12	104952488	QRAUHJYDFILDKP-SJYYZXOBSA-N	186.210	0.678	0	40	ACAB	
CN1C[C@H]2C[C@H](N)C[C@H]2C1	148459278	NIIZDDZWYKPZAB-JIGDXULJSA-N	140.230	0.285	0	40	ACAB	
COCC(=O)N[C@@H](C)Cc1ccoc1	206661001	JBZCJWWRACUDOL-QMMMGPOBSA-N	197.234	0.973	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC(=O)N[C@H]1C2	217617232	VSBISYKRJJGXGA-VQVTYTSYSA-N	183.207	0.074	0	40	ACAB	
COCCN1C[C@@H](O)C[C@@H]1C(C)C	217883981	DZMFLOVSARDZRN-VHSXEESVSA-N	187.283	0.724	0	40	ACAB	
COc1cccc([C@H](CN)C(N)=O)c1	242723254	YJAOVHPSTXCEIS-VIFPVBQESA-N	194.234	0.223	0	40	ACAB	
O=C(O)c1ccc2c(n1)NCCN2	256027870	HFSMAJDYDYERQB-UHFFFAOYSA-N	179.179	0.617	0	40	ACAB	
CC[C@H](C)[C@H](N)C1(O)COC1	584883989	NHTNVXLLEJUAEZ-BQBZGAKWSA-N	159.229	0.121	0	40	ACAB	
C[C@@H](Oc1nccn(C)c1=O)C1CC1	585651642	FZZBLAZXSNJPOE-SSDOTTSWSA-N	194.234	0.958	0	40	ACAB	
Cn1cc(S)c(C(=O)O)n1	1857779016	BYPJEKYHUPCVMM-UHFFFAOYSA-N	158.182	0.407	0	40	ACAB	
CC[C@@H](C)[C@H]1NC(=S)N(C)C1=O	2522501	NCDYGAJOFCDLOS-PHDIDXHHSA-N	186.280	0.748	0	40	ACAB	
CCCn1nccc1CN	2538046	BZOLWCPFLURXIV-UHFFFAOYSA-N	139.202	0.752	0	40	ACAB	
C[C@@H]1NC(=O)NC(=O)C1(Cl)Cl	5664842	HWHIDMMLWUNTQH-REOHCLBHSA-N	197.021	0.388	0	40	ACAB	
C[C@H](O)CSCCO	6020914	WNNRUOPGOIGERJ-YFKPBYRVSA-N	136.216	0.093	0	40	ACAB	in-vitro
CCCN(CCC)C(=O)CN	11957268	XSCWTEXRVXWWNI-UHFFFAOYSA-N	158.245	0.594	0	40	ACAB	in-vitro
Cc1sc(C(=O)O)nc1O	13822637	XWZZGBAAPWOSNW-UHFFFAOYSA-N	159.166	0.855	0	40	ACAB	
COC(=O)c1cc(C(=O)O)co1	15219939	WJEKCCOEKJGSGX-UHFFFAOYSA-N	170.120	0.764	0	40	ACAB	
CNc1ccc(C(=O)O)cn1	19844625	YDKUKBAONMWJHB-UHFFFAOYSA-N	152.153	0.822	0	40	ACAB	in-vitro
CC(C)[C@@H](N)CN1CCCN(C)CC1	20217788	RNDYMWQFVCEJOM-NSHDSACASA-N	199.342	0.607	0	40	ACAB	
C[C@H]1CC[C@@H](CC(=O)O)N1	21986759	KIZLMSXUEMECGH-WDSKDSINSA-N	143.186	0.602	0	40	ACAB	
C[C@]1(c2ccccc2)OC(N)=NC1=O	32250844	ZZKKTBJVKPWZED-SNVBAGLBSA-N	190.202	0.773	0	40	ACAB	in-vitro
CNC(=O)CCc1ccco1	32901459	SEJLBHRRKBANHM-UHFFFAOYSA-N	153.181	0.958	0	40	ACAB	
CC(C)OC(=O)[C@@H]1CCCN1	34617784	NAHHGJMBRWRITI-ZETCQYMHSA-N	157.213	0.690	0	40	ACAB	
CC12CC(CN1)C2	36436712	MXWAUZMHERJQJE-UHFFFAOYSA-N	97.161	0.758	0	40	ACAB	
CCc1cc(O)no1	36466056	COJBJDILSDCGSL-UHFFFAOYSA-N	113.116	0.943	0	40	ACAB	
CCCN1CCN(C(=O)N(C)C)CC1	40023643	ICZQGXATMIGXNO-UHFFFAOYSA-N	199.298	0.696	0	40	ACAB	
c1cnc(OC[C@H]2CCCNC2)nc1	40434338	RMXRCDWPOLCHAO-VIFPVBQESA-N	193.250	0.855	0	40	ACAB	
C[C@H](O)CC(C)(C)CN	40544565	HURLLCJYGATXPR-LURJTMIESA-N	131.219	0.742	0	40	ACAB	in-vitro
NC[C@@H]1CSCCS1	44249441	HZTQIHOZXLWKKI-RXMQYKEDSA-N	149.284	0.794	0	40	ACAB	in-vitro
O=C1NCCC[C@H]1NC[C@H]1CCCO1	50396501	DNOCPWQCCDOLQN-RKDXNWHRSA-N	198.266	0.034	0	40	ACAB	
N[C@@H]1CCCN(C(=O)C(F)(F)F)C1	62810264	LWYIJZWLFINIRO-RXMQYKEDSA-N	196.172	0.498	0	40	ACAB	
O=S1(=O)CCC2(CCNCC2)C1	62963618	FVUDNBMDLDEMNF-UHFFFAOYSA-N	189.280	0.175	0	40	ACAB	
Cc1cc(N2CC(O)C2)nc(C)n1	70839079	QXDGJODPOOIMGN-UHFFFAOYSA-N	179.223	0.274	0	40	ACAB	
Nc1nccc(N2CCC[C@@H](O)C2)n1	72192688	PUMDSLSEDRYTOC-SSDOTTSWSA-N	194.238	0.020	0	40	ACAB	in-vitro
O=c1cc2c(n[nH]1)CSCC2	72220578	YDDAKGJTMRNAMU-UHFFFAOYSA-N	168.221	0.559	0	40	ACAB	
C[C@@H](O)c1ccc(N)nc1	72225123	LFMPKMMDRCQTGT-RXMQYKEDSA-N	138.170	0.717	0	40	ACAB	
Nc1ccccc1Cc1nnn[nH]1	82529340	NTAGUDUJVOMTLN-UHFFFAOYSA-N	175.195	0.373	0	40	ACAB	
Nc1cc(F)cnc1C=O	95628589	VRWNWXWPHVFGAT-UHFFFAOYSA-N	140.117	0.615	0	40	ACAB	
N[C@@]1(C(F)(F)F)CCCNC1	96528071	XDTJFSNENZWBSS-YFKPBYRVSA-N	168.162	0.630	0	40	ACAB	
CNC[C@@H]1CCc2nccn2C1	98113852	IAEJJRGJTKDCAA-QMMMGPOBSA-N	165.240	0.665	0	40	ACAB	
CCCNNC	112968170	BFIMWLBHXWBHBQ-UHFFFAOYSA-N	88.154	0.120	0	40	ACAB	
CN(N)c1ncccc1F	199543364	DCPLIDBKHUSJTK-UHFFFAOYSA-N	141.149	0.531	0	40	ACAB	
Nc1ccnc2[nH]c(C(=O)O)cc12	214887261	FTWFMBONJSQEPZ-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
Cn1cc(-c2ccc(CN)cn2)cn1	215688003	QAJUGBYUONHRNH-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
C[C@H]1C[C@@H](O)CN1CCF	217872858	GZQCHPVCZPYNCG-NKWVEPMBSA-N	147.193	0.411	0	40	ACAB	
C[C@H]1C[C@H](N)C[C@@H](C)N1	238853098	IKDRFLLJMCXTOB-KVSKUHBBSA-N	128.219	0.474	0	40	ACAB	
Cc1cc(C)nc(OC2COC2)n1	585651434	MMYNZZFIJKKGKC-UHFFFAOYSA-N	180.207	0.871	0	40	ACAB	
COC1=NCN=C2SC=C(N)N=C12	1753302	BPRCATDTZPAZAN-UHFFFAOYSA-N	196.235	0.346	0	40	ACAB	
NC(=O)Cn1c(=O)oc2ccccc21	2549158	QJVVVJOLMXARCO-UHFFFAOYSA-N	192.174	0.080	0	40	ACAB	biogenic
C[C@]12CCCC[C@@H]1[C@H](C(N)=O)C(=O)O2	4990960	QMEOPURJUMOBSX-XSSZXYGBSA-N	197.234	0.594	0	40	ACAB	
CC(C)COC[C@@H](O)CN(C)C	5380636	YSYSEMRPFYQZRG-VIFPVBQESA-N	175.272	0.582	0	40	ACAB	
CC(=O)OCN(C)N=O	5437951	WBXQXRXMGCOVHA-UHFFFAOYSA-N	132.119	0.120	0	40	ACAB	
CCC[C@H](C)C1C(=O)NC(=O)NC1=O	5841060	QSELDKYOARDOCZ-YFKPBYRVSA-N	198.222	0.405	0	40	ACAB	
CCCCNC(=O)[C@@H]1CCCN1	11754365	RLBYLDGJTSPAEL-QMMMGPOBSA-N	170.256	0.655	0	40	ACAB	
CC[C@@H](C(=O)O)P(=O)(O)O	29786743	PWSXRGRLZKVHLW-VKHMYHEASA-N	168.085	0.027	0	40	ACAB	
CC(C)C[C@](C)(N)CO	38124528	YEMAIZYKPDFKNU-ZETCQYMHSA-N	131.219	0.742	0	40	ACAB	in-vitro
CCOC(=O)[C@H](O)CCSC	38760761	MCEPYJYPIASGNF-ZCFIWIBFSA-N	178.253	0.664	0	40	ACAB	
O=C(O)C(CC(F)F)C(=O)O	42750800	NKZBZNQXINMDII-UHFFFAOYSA-N	168.095	0.427	0	40	ACAB	
CC(=O)OCC[C@H]1CCCNC1	42768259	YNMVOCKBZOJJRP-SECBINFHSA-N	171.240	0.939	0	40	ACAB	in-vitro
C[C@@H](NCCO)c1nccs1	45206158	DGAAWOWMSRPPTO-ZCFIWIBFSA-N	172.253	0.786	0	40	ACAB	
C[C@@](O)(CN)C1CCCC1	54082047	CZBKBYJCHJYUIZ-MRVPVSSYSA-N	143.230	0.886	0	40	ACAB	in-vitro
COc1cc(CN)cc(N)c1O	58003923	RCJRFLOGDHWRRQ-UHFFFAOYSA-N	168.196	0.442	0	40	ACAB	
C[C@H]1NCCC[C@H]1O	59751213	YAMQDSQNPDUGGS-PHDIDXHHSA-N	115.176	0.119	0	40	ACAB	
CC(C)c1cc(=O)[nH]c(CN)n1	70947541	NLDAISGGJLPNJI-UHFFFAOYSA-N	167.212	0.352	0	40	ACAB	
N[C@@H]1CC[C@@H]2NCCC[C@@H]2C1	71373367	JZFOPNSQKQOMJZ-HLTSFMKQSA-N	154.257	0.866	0	40	ACAB	
COC(=O)N1CCC(=O)C1	73738943	UOTZNSARDKOPCP-UHFFFAOYSA-N	143.142	0.028	0	40	ACAB	
CCN(CC)CC(OC)OC	78676546	XAWREZAJTBLKDR-UHFFFAOYSA-N	161.245	0.947	0	40	ACAB	
CC(=O)N1CCC[C@H]1CNC(C)C	79437407	LDKHDQVURGAXKV-JTQLQIEISA-N	184.283	0.995	0	40	ACAB	
CO/C=C(\F)CO	95611781	IHXKKUPXISKONB-ARJAWSKDSA-N	106.096	0.436	0	40	ACAB	
C[C@@H]([C@H](O)C(C)(C)C)S(C)(=O)=O	96519364	JFNDRZCMTXDWNK-BQBZGAKWSA-N	194.296	0.827	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2[C@H]1CC[C@H]1[C@@H](C(=O)O)[C@@H]21	104145945	JVSSILFTPGXXLY-CUYQCCFGSA-N	196.202	0.674	0	40	ACAB	
O=C(O)[C@H]1C[C@H]1C(F)F	104721613	AQPYFAYLGMEWCD-GBXIJSLDSA-N	136.097	0.972	0	40	ACAB	
Nc1ccc2cc(C(=O)O)[nH]c2n1	214887109	NISSJEDUTNKCHD-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
COC(=O)[C@H]1CO[C@@H](C(F)(F)F)N1	215298911	IQZAFRMVBOVFQL-WUJLRWPWSA-N	199.128	0.036	0	40	ACAB	
O=C1COc2ncnc(Cl)c2N1	217466994	RNPWYVDIKXJOJZ-UHFFFAOYSA-N	185.570	0.461	0	40	ACAB	
N[C@]1(C(=O)O)C[C@H]2CCC[C@@](O)(C2)C1	217620851	UGUCGIPNCJLENC-FXBDTBDDSA-N	199.250	0.484	0	40	ACAB	
CON(C)C(=O)[C@@H]1OCCC1(C)C	256050843	GSADUGXKEHJJEZ-ZETCQYMHSA-N	187.239	0.821	0	40	ACAB	
CC(C)CNc1cc(C(N)=O)n(C)n1	256052437	NHQLOMHRBBWNAQ-UHFFFAOYSA-N	196.254	0.587	0	40	ACAB	
CN(c1ccccn1)[C@H]1COC[C@@H]1O	585298607	XZMVUMROWZWGTH-IUCAKERBSA-N	194.234	0.278	0	40	ACAB	
O=C1CC[C@@H](COc2ccccn2)N1	585654285	GMLJTFQHCRRSLC-QMMMGPOBSA-N	192.218	0.739	0	40	ACAB	
CC12CC(CN1C[C@@H]1CCC(=O)N1)C2	662386237	ZEOPVZZXOFZMAQ-YUCVTWSNSA-N	194.278	0.749	0	40	ACAB	
CS(=O)(=O)NCc1cccs1	126546	BXQVPYPFMGGFNE-UHFFFAOYSA-N	191.277	0.797	0	40	ACAB	
O=C1CCN2CCC[C@@H]1C2	1621724	SAFJJNGLNXXSMQ-SSDOTTSWSA-N	139.198	0.671	0	40	ACAB	
CC(C)CCN1C(=O)N[C@@H](C)C1=O	4089706	CEHHIMFMAIPKGU-ZETCQYMHSA-N	184.239	0.973	0	40	ACAB	biogenic
O[C@@H]1CC=CC[C@H]1O	5541571	NWVFBFHOQGKOIF-PHDIDXHHSA-N	114.144	0.058	0	40	ACAB	
CCCn1c(N)cc(=O)[nH]c1=S	5561395	SMHJPGXXWFYLLL-UHFFFAOYSA-N	185.252	0.898	0	40	ACAB	
CN1C(=O)[C@@H]2C=CC=C[C@H]2NC1=S	6051740	FNEBJEYOGPWINP-RNFRBKRXSA-N	194.259	0.444	0	40	ACAB	
CNC(=O)NCCc1ccc(O)cc1	9875607	MXNYBIKRSCMQDG-UHFFFAOYSA-N	194.234	0.864	0	40	ACAB	
CCn1ccc(COCCC(=O)O)n1	12398868	UGKZOWNWZNSHLZ-UHFFFAOYSA-N	198.222	0.894	0	40	ACAB	
C[C@H]1CS(=O)(=O)C[C@@H](C)O1	12402981	BYFBUKDTCFHYTP-OLQVQODUSA-N	164.226	0.208	0	40	ACAB	
Cc1cc(C[C@@H](N)C(=O)O)ccc1O	17353378	MQHLULPKDLJASZ-MRVPVSSYSA-N	195.218	0.655	0	40	ACAB	
CC(C)CNC(=O)[C@H]1CCCN1	19412709	BXSADHSYWIGZJV-MRVPVSSYSA-N	170.256	0.511	0	40	ACAB	
C=CC(=O)OCCC(=O)OCC	34305575	CNNNZKXVTFMUKF-UHFFFAOYSA-N	172.180	0.669	0	40	ACAB	
C=CC(=O)NCc1cc(C)on1	44724689	HLKBXWKMAGZUEX-UHFFFAOYSA-N	166.180	0.785	0	40	ACAB	
COC(=O)[C@H](O)C1CCCC1	50973982	NZXMCCQZCPSJRU-SSDOTTSWSA-N	158.197	0.711	0	40	ACAB	
Nc1cc2cccnc2[nH]c1=O	53993809	UVAOFXQBLHZFCK-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
OCn1ccc(C(F)(F)F)n1	59788756	CJMQSELCTCNSHC-UHFFFAOYSA-N	166.102	0.852	0	40	ACAB	
CCC(=O)N1CCSCC1	59848080	HJLZOHKXXCGWSI-UHFFFAOYSA-N	159.254	0.972	0	40	ACAB	
Brc1nnc2ncccn12	66347860	JKNZEQLPYXQMPQ-UHFFFAOYSA-N	199.011	0.887	0	40	ACAB	
CN(C)c1cnc(C(=O)O)cn1	70582397	QJHKHNOXWWAERJ-UHFFFAOYSA-N	167.168	0.241	0	40	ACAB	in-vitro
C[C@H]1C[C@](C)(N)CCO1	76572334	BQTOQUPSHAAGQU-NKWVEPMBSA-N	129.203	0.903	0	40	ACAB	
CC(=O)N1CCCC[C@@]1(C)C(=O)O	77010767	AGRRDHOIAQCWSO-VIFPVBQESA-N	185.223	0.862	0	40	ACAB	
CC(=O)N(C)C[C@@H]1CCCN1	79438038	PGEOUDHMKHWGEX-QMMMGPOBSA-N	156.229	0.217	0	40	ACAB	
NC[C@@H]1CCc2oncc2C1	82407743	RZMDXAPRYHRLBH-ZCFIWIBFSA-N	152.197	0.738	0	40	ACAB	
Cc1nccnc1N1CCC[C@H]1CO	95090574	OOOXSNTVOGBLCB-VIFPVBQESA-N	193.250	0.746	0	40	ACAB	
CCCN1CCC(=O)[C@H](C(C)=O)C1	100129057	RWBKNDNTZQXOFU-VIFPVBQESA-N	183.251	0.876	0	40	ACAB	
OC[C@@H]1[C@H]2CCO[C@@H]12	110748638	SDPNLKIKZMFGRC-HSUXUTPPSA-N	114.144	0.014	0	40	ACAB	
Cc1noc(CN2CCOCC2)n1	147791491	GIYHCRRANDITHO-UHFFFAOYSA-N	183.211	0.210	0	40	ACAB	
CN1CCC(CC(=O)N(C)C)CC1	168468973	YHVJIKPEGLMQIT-UHFFFAOYSA-N	184.283	0.807	0	40	ACAB	
C[C@H]1C[C@@H](CN)CCN1	217879823	KAYRFWPPZRXSPK-BQBZGAKWSA-N	128.219	0.333	0	40	ACAB	
Cc1c[nH]c2nc(CO)ncc12	238557436	SMIQDTBHCKBJEN-UHFFFAOYSA-N	163.180	0.759	0	40	ACAB	
CC1(C)CCO[C@@H]1[C@@H](O)CN	256054473	WLHVIQBLMADJPV-NKWVEPMBSA-N	159.229	0.121	0	40	ACAB	
O=C1NCC[C@H]1Oc1ccc(F)cn1	585655057	XWKNQXRDMMXQAQ-SSDOTTSWSA-N	196.181	0.488	0	40	ACAB	
C[C@]1(C(N)=O)CC[C@@H](N)CC1	1565504708	BGLJCKPSSJKDJH-WRXNHJIOSA-N	156.229	0.379	0	40	ACAB	
CN(C)C(=O)c1ncccc1O	2004445	KNPSJINBUZCDRE-UHFFFAOYSA-N	166.180	0.489	0	40	ACAB	
C[C@@H]1CC(=O)N2CCSC2=N1	2015967	SFRKFKTUSAUZMI-RXMQYKEDSA-N	170.237	0.710	0	40	ACAB	in-man
Cn1c(Cl)nc2ncn(C)c2c1=O	2571648	BLSBCAJHDNITIC-UHFFFAOYSA-N	198.613	0.320	0	40	ACAB	biogenic
N[C@@]1(C(=O)O)CCC[C@H](C(=O)O)C1	3870506	FOJYRYZUTAPBAJ-XNCJUZBTSA-N	187.195	0.043	0	40	ACAB	in-vitro
CCCCOC[C@H]1CNC(=O)O1	4201938	SNNCDVNBQAHUPM-SSDOTTSWSA-N	173.212	0.912	0	40	ACAB	
C[C@H](N[C@@H](C)[C@@H](C)O)[C@@H](C)O	4582820	BVXKSRVXGSQWLE-RULNZFCNSA-N	161.245	0.115	0	40	ACAB	
CN1CSCC[C@H]1C(=O)O	4831605	DAVSGXHEXWVXKH-YFKPBYRVSA-N	161.226	0.466	0	40	ACAB	
Sc1ncc2n[nH]nc2n1	5763113	JQLSOZRMETYVMM-UHFFFAOYSA-N	153.170	0.037	0	40	ACAB	
NC[C@@H](CO)Cc1ccncc1	11633065	KXCFZIVKJRDVEX-VIFPVBQESA-N	166.224	0.191	0	40	ACAB	
NCCc1cnc(N)s1	13726807	LZHGBLUAJMICBZ-UHFFFAOYSA-N	143.215	0.227	0	40	ACAB	in-vitro
C[C@@H](CN)OC[C@H]1CCCO1	14628639	JOSNICIVZRKUDG-JGVFFNPUSA-N	159.229	0.529	0	40	ACAB	
Nc1nc(=O)nc(-c2ccccc2)[nH]1	16889990	ZBKCUYOBOGCDKC-UHFFFAOYSA-N	188.190	0.414	0	40	ACAB	in-vitro
NCc1nc(CN2CCCCC2)no1	16944029	PXTOVWDYLGAQPH-UHFFFAOYSA-N	196.254	0.514	0	40	ACAB	
Cc1ccn(CCCN)c(=O)c1	33513364	NWIWNGPPDIUJSS-UHFFFAOYSA-N	166.224	0.506	0	40	ACAB	
Cn1cc([C@@H]2C[C@H]2N)cn1	37381213	GXFORHADAUJCPJ-NKWVEPMBSA-N	137.186	0.235	0	40	ACAB	
Cc1nc(C)c(C=O)[nH]1	38803733	MFFWADYNIVRMMM-UHFFFAOYSA-N	124.143	0.839	0	40	ACAB	in-vitro
CCOC(=O)c1n[nH]cc1CO	38890067	KVCPVHZCXJRNIZ-UHFFFAOYSA-N	170.168	0.079	0	40	ACAB	
COC(=O)c1cncnc1C	39087673	WMPWUXKYSICQGG-UHFFFAOYSA-N	152.153	0.572	0	40	ACAB	in-vitro
c1cnc(OC[C@@H]2CCCNC2)nc1	40434336	RMXRCDWPOLCHAO-SECBINFHSA-N	193.250	0.855	0	40	ACAB	
O=C1NCCCN1[C@@H]1CCCNC1	43373217	OOJWXYWLQDCNNI-MRVPVSSYSA-N	183.255	0.154	0	40	ACAB	
COc1ccccc1OC(=O)CN	49805678	UGNJYFMADWVIOT-UHFFFAOYSA-N	181.191	0.559	0	40	ACAB	
C1COC2(CCNC2)OC1	71490290	JKGCAQYNUWOSSC-UHFFFAOYSA-N	143.186	0.113	0	40	ACAB	
CC[C@@H](N)[C@H]1CCOC1	71790327	BCXBWUCRPJDKOX-NKWVEPMBSA-N	129.203	0.760	0	40	ACAB	in-vitro
CN1CC[C@@H](c2cc(CCO)[nH]n2)C1	72381208	RVRLHNGALSSDAY-MRVPVSSYSA-N	195.266	0.364	0	40	ACAB	
CN(CCO)C[C@@H]1CCCN1C	79405862	SCVKPRVVDWCNGZ-VIFPVBQESA-N	172.272	0.005	0	40	ACAB	
C1COC[C@@H]([C@H]2COCCN2)C1	82855564	ISMQUSICMNLNJH-DTWKUNHWSA-N	171.240	0.401	0	40	ACAB	
CC(C)CC(=O)N1C[C@@H]2CNC[C@@H]2C1	83824250	CSCVAYSWCBJUGJ-AOOOYVTPSA-N	196.294	0.710	0	40	ACAB	
CN1CCc2ncc(CN)cc2C1	84308897	XTOGFJKCUZAXJX-UHFFFAOYSA-N	177.251	0.528	0	40	ACAB	
CCc1nc(C)c(F)c(=O)[nH]1	85005103	ZCNBRUADFOUHKN-UHFFFAOYSA-N	156.160	0.780	0	40	ACAB	
COC(=O)[C@H](F)C(OC)OC	95611783	AYPFYXOOTLANGP-BYPYZUCNSA-N	166.148	0.116	0	40	ACAB	
CN1C(=O)CCC12CCC(N)CC2	96029002	USEOQORLJURNEF-UHFFFAOYSA-N	182.267	0.879	0	40	ACAB	
C[C@@H]([C@@H](O)C(C)(C)C)S(C)(=O)=O	96519366	JFNDRZCMTXDWNK-NKWVEPMBSA-N	194.296	0.827	0	40	ACAB	
CC[C@@H](C)n1ncc(N)n1	98108502	DUJJQOHHKLVKDX-RXMQYKEDSA-N	140.190	0.831	0	40	ACAB	
CC[C@@H](N)c1c[nH]cn1	104401656	OEPOFONZJQGAQF-RXMQYKEDSA-N	125.175	0.820	0	40	ACAB	
COc1nn(C)c(C(=O)O)c1Cl	107317210	IWTUAQNKLSGOOD-UHFFFAOYSA-N	190.586	0.780	0	40	ACAB	
CCO/C=C1\SC(=O)NC1=O	199075134	DZOIDBWQADXOQX-ARJAWSKDSA-N	173.193	0.847	0	40	ACAB	
NCCCCN1CCC(=O)CC1	199544704	KDWNVWLCHZVODU-UHFFFAOYSA-N	170.256	0.390	0	40	ACAB	
Cn1ncc2c1CC[C@@H](CN)C2	212228051	LYMZQFPRHSIIRV-SSDOTTSWSA-N	165.240	0.484	0	40	ACAB	
CCOc1c[nH]nc1CC(=O)O	225770157	IAOFOEIRRYYLMR-UHFFFAOYSA-N	170.168	0.436	0	40	ACAB	
Cc1nc(C(=O)N(C)CC(=O)O)co1	226106866	VSGNYTCLWLGUJM-UHFFFAOYSA-N	198.178	0.140	0	40	ACAB	
OCCOCCCNC1CSC1	308074151	DMFQBIIONVZZIU-UHFFFAOYSA-N	191.296	0.090	0	40	ACAB	
O=C(N[C@@H]1COC[C@H]1F)C1CC1	585298942	USVKONQLVCKZNW-RNFRBKRXSA-N	173.187	0.250	0	40	ACAB	
Cc1c[n+]([O-])ccc1N	163267	UQVCJNMXPSASHR-UHFFFAOYSA-N	124.143	0.211	0	40	ACAB	
c1csc(CNc2nnn[nH]2)c1	512885	AMMVDAFVNNYHQM-UHFFFAOYSA-N	181.224	0.873	0	40	ACAB	
N=C(N)c1ccc2c(c1)OCO2	1433252	RZFQQMHSZJBVAP-UHFFFAOYSA-N	164.164	0.699	0	40	ACAB	in-vitro
NC(=O)c1cccc(NC=O)c1	1632603	WXYAXNJJSMYZGM-UHFFFAOYSA-N	164.164	0.354	0	40	ACAB	
CC(=O)N1C(=O)[C@@H]2C=C[C@H]1C2	2382592	ZUMZWQHPSXZHBQ-RQJHMYQMSA-N	151.165	0.320	0	40	ACAB	
CCOC(=O)[C@H](C)C(=O)O	2564880	REGOCDRDNZNRMC-SCSAIBSYSA-N	146.142	0.270	0	40	ACAB	in-vitro
CCC[C@]12CCC(=O)N1CCN2	9936924	ALNAMJZTZZOVKL-SECBINFHSA-N	168.240	0.708	0	40	ACAB	
CN(C)c1nnc([C@H]2CCCN2)o1	11587352	RXPUXDURLYDZLK-ZCFIWIBFSA-N	182.227	0.560	0	40	ACAB	
OCc1cc(F)cc(CO)c1	14985601	GLUHEJJGJWXGGF-UHFFFAOYSA-N	156.156	0.810	0	40	ACAB	
O=c1ccc(O)nn1CN1CCCC1	16383650	LDRIPJXELLEFOX-UHFFFAOYSA-N	195.222	0.002	0	40	ACAB	
C[C@H](N)[C@H](O)c1ccncc1	20216903	FRUSHMPMFGULNL-XPUUQOCRSA-N	152.197	0.462	0	40	ACAB	in-vitro
CC(C)NC(=O)[C@H](C)NC1CC1	20304546	DMYZDHSBCURYNN-ZETCQYMHSA-N	170.256	0.652	0	40	ACAB	
CC(C)[C@H](CN)N1CCN(C)CC1	22921591	NZOHMOAESFGOTF-JTQLQIEISA-N	185.315	0.217	0	40	ACAB	
Cc1cc(NN)ncn1	25491323	QZWHXGZANIHORL-UHFFFAOYSA-N	124.147	0.071	0	40	ACAB	in-vitro
CCCn1nc(O)ccc1=O	32604584	CXSVZLMHGDTLTL-UHFFFAOYSA-N	154.169	0.359	0	40	ACAB	
CCOC(=O)N1CCC=C(C(=O)O)C1	34415067	GURKPJKUMLVUIQ-UHFFFAOYSA-N	199.206	0.860	0	40	ACAB	
O[C@@H]1CC[C@@]2(O)CCO[C@H]2C1	36404173	BMCMOTVWVYIGFM-GJMOJQLCSA-N	158.197	0.051	0	40	ACAB	biogenic
CCC[C@](C)(N)C(=O)Nc1cn[nH]c1	37481447	VADAXZXLUPMGLX-VIFPVBQESA-N	196.254	0.866	0	40	ACAB	
CSC[C@H](C)CO	38843653	NYVHEVOGMWMRLJ-RXMQYKEDSA-N	120.217	0.978	0	40	ACAB	
COc1ccc(CCO)cn1	39089221	AKSMSASUBIOLME-UHFFFAOYSA-N	153.181	0.625	0	40	ACAB	
NCC[C@@H](O)C1CC1	41166809	ZUYFDEBXACJPLM-ZCFIWIBFSA-N	115.176	0.106	0	40	ACAB	in-vitro
CC(C)(O)CN1CCC[C@H]1CO	42433308	OHLOMKOFTZOBEN-QMMMGPOBSA-N	173.256	0.214	0	40	ACAB	
O=C1NC[C@@H]2[C@H]3CC[C@H](C3)[C@@H]12	42750814	WKXVMLDGXPRZRY-LXGUWJNJSA-N	151.209	0.779	0	40	ACAB	
COC[C@@]1(C)CCNC1	53199945	FVSRHWHSNVLUHL-ZETCQYMHSA-N	129.203	0.632	0	40	ACAB	
C[C@@H](N)C(C)(C)CN(C)C	71372464	ICEDGCVQOZKTIH-SSDOTTSWSA-N	144.262	0.921	0	40	ACAB	in-vitro
CN(C)C1CCC(N(C)CCN)CC1	79406145	KSALKFYOWHZAIE-UHFFFAOYSA-N	199.342	0.750	0	40	ACAB	
Cn1cnc2[nH]c(C(=O)O)cc21	82404117	RUYLNKANJZFGNS-UHFFFAOYSA-N	165.152	0.600	0	40	ACAB	
CC[C@@H](C(=O)O)C1COC1	82839649	FUNIOTVRTIYHSC-ZCFIWIBFSA-N	144.170	0.744	0	40	ACAB	
CN1C[C@H]2CC(=O)C[C@@H]2C1	83267591	HKVSBWUHJDYRGQ-RNFRBKRXSA-N	139.198	0.527	0	40	ACAB	
CC1(C)CC[C@](O)(CN)C1	87772965	DOZNMAOYISGCEN-MRVPVSSYSA-N	143.230	0.886	0	40	ACAB	
COC(=O)[C@@H](Cc1ccco1)C(=O)O	95347648	VMSVVOJCJXFXJI-ZETCQYMHSA-N	198.174	0.696	0	40	ACAB	in-vitro
Cc1ncsc1[C@@H]1NC(=O)NC1=O	96033037	ZIPAGAKSXLWFQK-BYPYZUCNSA-N	197.219	0.332	0	40	ACAB	
CCOC(=O)[C@H]1O[C@@H]1c1cncnc1	96529777	HXOUWPSKNNOOKQ-SFYZADRCSA-N	194.190	0.480	0	40	ACAB	
C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@@H]1CN	96532653	NYQGIXRNKGEZOA-BWZBUEFSSA-N	191.296	0.404	0	40	ACAB	
CO[C@@H]1OCCCC1=O	98213711	IMOSSTUONLFKKL-ZCFIWIBFSA-N	130.143	0.338	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2[C@H]3CC[C@H]2[C@H]1C3=O	103008997	DJXDALFGIUAWMQ-JAJWTYFOSA-N	180.203	0.932	0	40	ACAB	
C[C@H]1CCC(=O)CC1=O	104837816	BXDJIVKCVVTETR-YFKPBYRVSA-N	126.155	0.945	0	40	ACAB	in-vitro
N[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H]1O	143556751	HQSAMQWCTPAGIF-GMTAPVOTSA-N	193.246	0.916	0	40	ACAB	
CCN1C[C@H](O)C[C@H]1C	200139651	WZPBVXWTILVDKD-RNFRBKRXSA-N	129.203	0.461	0	40	ACAB	
CC[C@H]1CN[C@H](CCN)C1	225751635	XSNSDFMWDHFAQK-HTQZYQBOSA-N	142.246	0.723	0	40	ACAB	
C[C@@H]1CCN[C@H]1C(C)(C)O	575421891	CGLSHZNBMRQELI-RNFRBKRXSA-N	143.230	0.755	0	40	ACAB	
CC(=O)Nc1cn(C(C)=O)c(C)n1	52407	URINBERYXARSMG-UHFFFAOYSA-N	181.195	0.810	0	40	ACAB	
CCOC(=O)[C@@H](CC)[C@H](C)O	1651878	TYSBSICHVQCQDL-BQBZGAKWSA-N	160.213	0.957	0	40	ACAB	
CCCc1[nH]c(=O)[nH]c(=O)c1Cl	1689132	DBCBWEHSEHOVPW-UHFFFAOYSA-N	188.614	0.669	0	40	ACAB	
NC(=O)c1cn(-c2ccccc2)nn1	16523993	KKMWZYGXSLNVAD-UHFFFAOYSA-N	188.190	0.366	0	40	ACAB	
Sc1ccnc2ncnn12	16546101	KYLIBWWDVNDRRK-UHFFFAOYSA-N	152.182	0.413	0	40	ACAB	
COCCO[C@H]1CCCC[C@@H]1N	19385414	JOZSAZCGWGBUCD-IUCAKERBSA-N	173.256	0.919	0	40	ACAB	
OCCc1cc(C2CCNCC2)n[nH]1	19686198	NXYQFKPLPTXJLD-UHFFFAOYSA-N	195.266	0.412	0	40	ACAB	
N#CNc1ncc2c(n1)CCCC2=O	20636327	OHJSEHMHOBFCNW-UHFFFAOYSA-N	188.190	0.889	0	40	ACAB	
O=C(C1CC1)N1CCC[C@@H](O)C1	35186903	SQMPLOHSELXRBH-MRVPVSSYSA-N	169.224	0.380	0	40	ACAB	
CN(C)CCNC[C@@H]1CCCOC1	38045956	RZASSNIUWLASCF-JTQLQIEISA-N	186.299	0.564	0	40	ACAB	
CC1=C(CCO)C(=O)N=N1	39565216	HLFHHGZUYBOMNP-UHFFFAOYSA-N	140.142	0.635	0	40	ACAB	
CNCC[C@H]1CCCN(C)C1	42784356	OTGQOYFNOJVJLS-SECBINFHSA-N	156.273	0.938	0	40	ACAB	
CC(=O)N1[C@@H](C(=O)O)CCC1(C)C	57347898	VTFWUTUTBMBKEH-SSDOTTSWSA-N	185.223	0.861	0	40	ACAB	
CC1=CC(C)=NC(=O)[C@@H]1C(=O)O	63784086	ZNIVLRXDMCAZCV-ZCFIWIBFSA-N	167.164	0.635	0	40	ACAB	
Cc1cnc([C@@H](C)N)nc1	70947657	RWYXPAGTGSPMBY-ZCFIWIBFSA-N	137.186	0.805	0	40	ACAB	
CCN[C@@H]1CCCOC1	71011634	WONUPOBVPBXZPK-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	
C[C@@]1(CO)CCCCN1	71372382	RPUZRRCAXCJUNW-ZETCQYMHSA-N	129.203	0.511	0	40	ACAB	in-vitro
N[C@H]1C[C@H]1[C@H]1CCCO1	72208829	NXTPBKOURBYXFN-DSYKOEDSSA-N	127.187	0.513	0	40	ACAB	
Cn1nc(C(F)(F)F)cc1CN	72209521	BFJJRLFTZRCIRT-UHFFFAOYSA-N	179.145	0.898	0	40	ACAB	in-vitro
CN1CCC[C@@H](Cn2cc(N)cn2)C1	72350734	ZHIVBAWKAMMQIV-SECBINFHSA-N	194.282	0.807	0	40	ACAB	
Nc1[nH]nc2c1cnc1ccnn12	72416663	NKPROXFXHVGWHP-UHFFFAOYSA-N	174.167	0.188	0	40	ACAB	
O=C(O)c1[nH]nnc1-c1cccnc1	75395309	RQKAOLMSSUYSNH-UHFFFAOYSA-N	190.162	0.565	0	40	ACAB	
CCOCc1nnc(CN)s1	84099559	GBOGFBMVAHKJIN-UHFFFAOYSA-N	173.241	0.533	0	40	ACAB	
COCCC[C@@]1(CO)CCCNC1	85039222	KJBARHNQYYJBME-JTQLQIEISA-N	187.283	0.775	0	40	ACAB	
OCc1cncn1Cc1cccnc1	85200108	CBJCYICDXWFWHC-UHFFFAOYSA-N	189.218	0.819	0	40	ACAB	
CCCCn1nccc(C(=O)O)c1=O	96517606	LYKRXVRMMMTXBT-UHFFFAOYSA-N	196.206	0.742	0	40	ACAB	
O=C1OC[C@@H](CF)O1	104853168	RNNVXAXTORCUFA-GSVOUGTGSA-N	120.079	0.491	0	40	ACAB	
COC(=O)c1ncn(C(C)C)c1N	107345480	ADEZBTVJLHDTAM-UHFFFAOYSA-N	183.211	0.833	0	40	ACAB	
COc1ccc(CC(=O)O)nc1OC	107365124	DFCCFEBRVLDUNP-UHFFFAOYSA-N	197.190	0.726	0	40	ACAB	
N[C@@]1(C(=O)O)CCCC12CC2	107398880	JMNCTJBNMMNLRN-MRVPVSSYSA-N	155.197	0.733	0	40	ACAB	
c1c[nH]c(CN2CCOCC2)c1	113425827	NNYCWQQBERZJMP-UHFFFAOYSA-N	166.224	0.847	0	40	ACAB	biogenic
COC(=O)[C@H]1C[C@H](F)C1	306366172	DFHXRDVUAAMVAQ-URHBZAFASA-N	132.134	0.908	0	40	ACAB	
FC(F)CN1C[C@H]2C[C@H]1CN2	306431294	MBUDOQLVBKLJBO-RITPCOANSA-N	162.183	0.298	0	40	ACAB	
Cn1ncc2c1[C@H](O)CCS2	575411033	XMEULKNKXNKEEO-RXMQYKEDSA-N	170.237	0.949	0	40	ACAB	
O=C(N[C@H]1CC[C@@H]1O)C1CCC1	585297377	BOQXSBCOESNSKQ-YUMQZZPRSA-N	169.224	0.426	0	40	ACAB	
CC1(C)OC[C@@H]1C(=O)O	606301375	QNOMUCUZBPOQID-SCSAIBSYSA-N	130.143	0.496	0	40	ACAB	
C[C@H]1COc2ccnn21	2088617638	ONJIWWVPQFNCLV-YFKPBYRVSA-N	124.143	0.837	0	40	ACAB	
COC(=O)C(=CC(C)C)C(=O)OC	294559	FMBOQULYOCJTME-UHFFFAOYSA-N	186.207	0.915	0	40	ACAB	
O=C(O)[C@@H]1CC(c2cccnc2)=NO1	507510	OEHCYRZYVZKUGM-QMMMGPOBSA-N	192.174	0.659	0	40	ACAB	in-vitro
O=C1CC[C@@H]2O[C@H]12	1681824	FDSYWIWRUBJSDE-CRCLSJGQSA-N	98.101	0.117	0	40	ACAB	in-vitro
C[C@H]1CCN[C@H](C(=O)O)C1	2512944	UQHCHLWYGMSPJC-WDSKDSINSA-N	143.186	0.459	0	40	ACAB	in-vitro
N[C@H](C[C@H]1C=CC=CC1)C(=O)O	4962980	NERHMBQVWZSJPY-JGVFFNPUSA-N	167.208	0.921	0	40	ACAB	
C/C=C\C(=O)OC[C@@H]1CO1	4974327	CXAGJEAEALGNNB-GFNSNHMOSA-N	142.154	0.505	0	40	ACAB	
OCCOC[C@@H]1CCCO1	5134653	CTPDSKVQLSDPLC-ZETCQYMHSA-N	146.186	0.174	0	40	ACAB	in-vitro
CC1=CC[C@H](NC(=O)NCCO)CC1	5416319	DBFWKHJSKNKVCC-VIFPVBQESA-N	198.266	0.777	0	40	ACAB	
CCCNC(=O)C(=O)N[C@H](C)CC	6757330	MJKPHHLXOAZBQM-SSDOTTSWSA-N	186.255	0.427	0	40	ACAB	
Cc1nccc2c1nnn2C	8656659	HOHOMJFVZGOMMC-UHFFFAOYSA-N	148.169	0.672	0	40	ACAB	
CCCC(=O)N[C@H](C)C(=O)O	11888746	DTIMTCJMOWXMGT-RXMQYKEDSA-N	159.185	0.376	0	40	ACAB	
C[C@H]1OCC(C)(C)NC1=O	11999657	WPMCLHKHYDHLHT-RXMQYKEDSA-N	143.186	0.300	0	40	ACAB	
Cc1cncc2nc(C(=O)O)cn12	16124665	IKILTTJLBLGUNP-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
C[C@@H](O)OC(F)(F)F	16159293	SAJLUSFPPABEGS-REOHCLBHSA-N	130.065	0.861	0	40	ACAB	
CCCN1C[C@@H](CN)CC1=O	19669248	TZAXYKXNUJBENC-SSDOTTSWSA-N	156.229	0.204	0	40	ACAB	
CC(C)C(=O)N1CCCNCC1	19679920	ZHQHWBADDPLOQE-UHFFFAOYSA-N	170.256	0.464	0	40	ACAB	in-vitro
COCc1nc(C(=O)O)cs1	20357781	PIAYLONXKHUMGZ-UHFFFAOYSA-N	173.193	0.988	0	40	ACAB	in-vitro
CN1CCCCC[C@H]1CN	20441432	VCBLNAMNSRVRGZ-QMMMGPOBSA-N	142.246	0.820	0	40	ACAB	
CNc1ncnc(C)c1N	26475005	YHJXSEPLUFOAGM-UHFFFAOYSA-N	138.174	0.409	0	40	ACAB	
Nc1n[nH]cc1C1CC1	26897708	MVVJHFJQYGHJMW-UHFFFAOYSA-N	123.159	0.869	0	40	ACAB	in-vitro
CC(C)NCc1cnccn1	36947927	IFAIVVIARDSVAT-UHFFFAOYSA-N	151.213	0.975	0	40	ACAB	
CCOC(=O)C=C1CCNCC1	42689551	VAYPMPDBKBYGSQ-UHFFFAOYSA-N	169.224	0.859	0	40	ACAB	in-vitro
CNc1nc(NC(C)C)[nH]c(=O)n1	44787413	QGIJSTMRQUSXHN-UHFFFAOYSA-N	183.215	0.027	0	40	ACAB	
Cc1ccn(C)c1CO	57348466	BDGNWYRZBURUAC-UHFFFAOYSA-N	125.171	0.826	0	40	ACAB	
CN(C)[C@@H]1CC[C@H](N)C1	71495209	JKGFHDQYKCAVBW-NKWVEPMBSA-N	128.219	0.428	0	40	ACAB	
O=c1[nH]cccc1C1=NCCC1	72212289	VEMZDTRNJOAJNX-UHFFFAOYSA-N	162.192	0.958	0	40	ACAB	
CCOC(=O)[C@]12C[C@H]1CCCN2	74942580	QMUOCTUQHPUAAW-APPZFPTMSA-N	169.224	0.692	0	40	ACAB	
Oc1nc([C@H]2CCCNC2)no1	82563996	MSTMCTGXDOPWCO-YFKPBYRVSA-N	169.184	0.242	0	40	ACAB	
C[C@H](C(=O)O)C1COC1	82836640	OGADCXMJDSUABP-BYPYZUCNSA-N	130.143	0.354	0	40	ACAB	
O=C(O)/C=C/c1ccn[nH]1	84766690	UNUVATZZAOJHNY-OWOJBTEDSA-N	138.126	0.508	0	40	ACAB	
N[C@@H]1CC[C@@H](C(=O)N2CCCC2)C1	85008803	SAEUPIMIRKHBCD-RKDXNWHRSA-N	182.267	0.736	0	40	ACAB	
NC(=O)/C=C\c1ccc(O)cc1	85475807	DSMLJOHWFORNLY-UTCJRWHESA-N	163.176	0.891	0	40	ACAB	biogenic
Cc1ccc2c(n1)OCC(=O)N2	90225798	OBKUXCCMPCVLGB-UHFFFAOYSA-N	164.164	0.721	0	40	ACAB	in-vitro
Nc1ccnn1C[C@@H]1CCOC1	96300852	ULUVRBKBIJMHJF-ZETCQYMHSA-N	167.212	0.502	0	40	ACAB	in-vitro
CNC[C@@H]1C[C@@H]1CN1CCCC1	96509373	KKIZZMOIPRCNTN-VHSXEESVSA-N	168.284	0.938	0	40	ACAB	
COC(=O)[C@H]1CN2CCC[C@@H]2CO1	98210261	BTQWSGIBAROLHY-HTQZYQBOSA-N	185.223	0.023	0	40	ACAB	
O=C1[C@@H]2OC[C@@H](O2)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	100066947	WWJUWUYPLQLOEI-MVSHAXDASA-N	192.214	0.749	0	40	ACAB	
O=C(O)c1ccc2c(c1)OCCNC2	107180194	CCGOWLVUYSLOOZ-UHFFFAOYSA-N	193.202	0.867	0	40	ACAB	
Cc1ccnc(N(C)N)c1F	199543247	VNAPUEQNCSZWSA-UHFFFAOYSA-N	155.176	0.839	0	40	ACAB	
COC(=O)c1c(N)ncnc1Cl	261189062	IZBOWCSSQNGKEM-UHFFFAOYSA-N	187.586	0.499	0	40	ACAB	
CC(=O)N1CC(Cn2cccn2)C1	1775965473	XAVSBKPYDBLEEV-UHFFFAOYSA-N	179.223	0.361	0	40	ACAB	
Cc1cnn(Cc2noc(C)n2)c1	1775995243	JUVAUASQLAZXIX-UHFFFAOYSA-N	178.195	0.931	0	40	ACAB	
O=C(O)[C@@H](O)[C@@H](O)c1ccccc1	167489	BNOUUNAFHCJIJD-YUMQZZPRSA-N	182.175	0.166	0	40	ACAB	biogenic,in-man
C[C@H](CCO)CCCO	1613077	SQAJRDHPLTWZQT-ZETCQYMHSA-N	132.203	0.777	0	40	ACAB	
COC(C)(C)O[C@H](CO)CCO	2581352	MCHRQXPNDZLAFR-ZETCQYMHSA-N	178.228	0.129	0	40	ACAB	
C[C@@H]1CC(=O)CN(C)[C@@H]1C	4343856	NZTJDRMYJZNZFW-RNFRBKRXSA-N	141.214	0.916	0	40	ACAB	
C[C@@H]1CCCN[C@@H]1C(=O)O	6007645	BGYDRACYCBSXEE-RITPCOANSA-N	143.186	0.459	0	40	ACAB	in-vitro
CCCNC(=O)NC1CCN(C)CC1	16957884	HNCMIJCUIULCLQ-UHFFFAOYSA-N	199.298	0.790	0	40	ACAB	
Cc1[nH]nc(-c2ccon2)c1N	17122630	TVQSSAUWTFQCSE-UHFFFAOYSA-N	164.168	0.955	0	40	ACAB	
CC(C)C(=O)N1CCC[C@@H](CN)C1	19089500	ZKCIECGBLAHYON-VIFPVBQESA-N	184.283	0.840	0	40	ACAB	in-vitro
CN1CCN(C[C@@H]2CCCCN2)CC1	19512299	QQUUWDIEAUEONP-NSHDSACASA-N	197.326	0.376	0	40	ACAB	
CC(C)COC(=O)NCC(=O)O	19815671	YKOKPKDAZDRHDI-UHFFFAOYSA-N	175.184	0.453	0	40	ACAB	
COCCN[C@H]1CCSC1	19881167	LKVZRMKXUHQEBE-ZETCQYMHSA-N	161.270	0.728	0	40	ACAB	in-vitro
O=C(O)CCSCCO	19966576	KJCAMAVGYPSPSW-UHFFFAOYSA-N	150.199	0.187	0	40	ACAB	
C[C@@H](NCCO)c1ccncc1	20597077	LQSOFISTTFRYPO-MRVPVSSYSA-N	166.224	0.725	0	40	ACAB	
Cc1ncn(CCC(=O)O)c1C	22130217	IJBWHHZZGKARCI-UHFFFAOYSA-N	168.196	0.975	0	40	ACAB	
NCCOCCN1CCCC1	32005831	AUDLLYZCECVNGJ-UHFFFAOYSA-N	158.245	0.058	0	40	ACAB	in-vitro
Sc1ccc(-n2cncn2)nn1	40163947	XQUNOSQWVDIKHJ-UHFFFAOYSA-N	179.208	0.346	0	40	ACAB	
O=C1N[C@H]2[C@H]1C[C@@H]1CC[C@H]12	45069961	LNAQANQCWJQPIO-BDVNFPICSA-N	137.182	0.531	0	40	ACAB	
FC(F)(F)CO[C@@H]1CCNC1	51782364	DDONDEJNLINCKA-RXMQYKEDSA-N	169.146	0.927	0	40	ACAB	
c1cn(C[C@H]2CCOC2)cn1	70162746	KVKKBNYHDZXQJS-MRVPVSSYSA-N	152.197	0.920	0	40	ACAB	
C[C@H]1CN=C(N2CCNCC2)S1	71373265	BRIRJMBKAISUEE-ZETCQYMHSA-N	185.296	0.383	0	40	ACAB	in-vitro
CO[C@@H]1C[C@@H](N)C1(C)C	74941877	JMQMEXCEVGRIOY-PHDIDXHHSA-N	129.203	0.759	0	40	ACAB	in-vitro
CCOC(=O)c1nc(C(=O)O)oc1C	75852187	KCQHWAKNPYRJAT-UHFFFAOYSA-N	199.162	0.858	0	40	ACAB	
CCn1cncc1N	82411831	FRGOABOETDHPKC-UHFFFAOYSA-N	111.148	0.485	0	40	ACAB	
CC(=O)Nc1cccc(C(=N)N)c1	83272636	YFVOBXLYFDDEFM-UHFFFAOYSA-N	177.207	0.929	0	40	ACAB	
COC(=N)CN(C)C	85397210	MVWSHERUBZDGSV-UHFFFAOYSA-N	116.164	0.172	0	40	ACAB	
NCC1=CN=CN2C=CC=C[C@@H]12	169748325	BBBFQKVLALALIS-VIFPVBQESA-N	161.208	0.625	0	40	ACAB	
COC(=O)[C@@]12CCC(=O)C[C@H]1C2	218422415	BOQQNXWUEPXJST-IMTBSYHQSA-N	168.192	0.919	0	40	ACAB	
c1ncc(NCC2CCNCC2)cn1	232086605	JJYVPAIPOWLJOJ-UHFFFAOYSA-N	192.266	0.888	0	40	ACAB	
Cc1cc(N)cc([C@H]2CNCCO2)n1	257203764	AROAWZSCYLNBLQ-SNVBAGLBSA-N	193.250	0.633	0	40	ACAB	
CCn1ncc2c1CC[C@@H](C(=N)N)C2	575424766	MILKWDYRVPRVQO-SSDOTTSWSA-N	192.266	0.944	0	40	ACAB	
Cc1nccc(OC2COC2)n1	585651385	DFRWVFGEFZHUIV-UHFFFAOYSA-N	166.180	0.563	0	40	ACAB	
CC[C@@H]1CCC[C@]1(N)C(=O)O	1665154	VFTCZGKOTNJNAW-HTRCEHHLSA-N	157.213	0.979	0	40	ACAB	
CC(C)(C)CNC(=N)N	1700381	UQIFFFDQJBCHGQ-UHFFFAOYSA-N	129.207	0.516	0	40	ACAB	
C[C@@H]1CC(=O)N(c2cccc(N)c2)N1	2041951	BNKIEHGYZYBDOL-SSDOTTSWSA-N	191.234	0.899	0	40	ACAB	
N=C(N)c1cccc(CC(=O)O)c1	2599211	NOZKXRAMTCYCHH-UHFFFAOYSA-N	178.191	0.598	0	40	ACAB	
CC(C)[n+]1cc(N)on1	3641707	PIMJFZHNWROFJH-UHFFFAOYSA-N	128.155	0.125	0	40	ACAB	
OC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)C2	4972315	DLMWLCJYHLUYST-DKXJUACHSA-N	142.198	0.386	0	40	ACAB	
Nc1ccccc1C[C@H](O)C(=O)O	5933915	YATBGNKFZKBQRH-QMMMGPOBSA-N	181.191	0.257	0	40	ACAB	
Oc1nncc2ccncc12	11919540	KKQTYJJTLHAINM-UHFFFAOYSA-N	147.137	0.730	0	40	ACAB	
NC(=S)NNc1ccccn1	13281580	GWXJJPUVJRAAPC-UHFFFAOYSA-N	168.225	0.242	0	40	ACAB	
c1cncc(N2CCCNCC2)c1	13704061	JBOVXXZNZSULJJ-UHFFFAOYSA-N	177.251	0.881	0	40	ACAB	in-vitro
O=C(O)c1cc(Cn2cccn2)on1	16943980	CBGUJZIFSIIRNM-UHFFFAOYSA-N	193.162	0.618	0	40	ACAB	in-vitro
N[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(N)C3	22859823	CCZNQFWUNRMXSN-IUPLNGJJSA-N	166.268	0.851	0	40	ACAB	
O=C(O)c1cnn2ncccc12	34108365	ZYPYCOBBCUKALX-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	in-vitro
CCOC(=O)/C=C(\N)c1ccccn1	34568274	YYJBOEYBEJCPES-FPLPWBNLSA-N	192.218	0.944	0	40	ACAB	
CN(CCO)Cc1ccco1	35716406	IOZBNKPLJBTBQQ-UHFFFAOYSA-N	155.197	0.704	0	40	ACAB	
CCOCCNC[C@@H](C)C(=O)O	36229393	OLXZSZXSCMACMQ-SSDOTTSWSA-N	175.228	0.333	0	40	ACAB	in-vitro
CN[C@H](CO)c1ccccc1OC	38121264	UKPGTKBKTIVLOH-SECBINFHSA-N	181.235	0.948	0	40	ACAB	
Nc1cc(CO)cnc1Cl	38973080	WCUMYTNCDWNIHS-UHFFFAOYSA-N	158.588	0.810	0	40	ACAB	
COC(=O)c1coc([C@@H]2CCCN2)n1	40449182	FABYPAGJJIKGML-LURJTMIESA-N	196.206	0.886	0	40	ACAB	
CCNC(=O)N[C@@H](CO)CC(C)C	40794147	FWZOMYICMMGBCS-MRVPVSSYSA-N	188.271	0.713	0	40	ACAB	
CCC(=O)N1CCC[C@H](N)C1	41028457	KEGNZWDFAVMDJK-ZETCQYMHSA-N	156.229	0.346	0	40	ACAB	
Cc1ccc(N)cc1C(N)=O	41031645	ACIGYWHHYAYITM-UHFFFAOYSA-N	150.181	0.676	0	40	ACAB	in-vitro
c1cc(OC2CCNCC2)ncn1	51865717	AQOOEYUGDLSSRH-UHFFFAOYSA-N	179.223	0.607	0	40	ACAB	
C[C@H]1CN(c2nccs2)CCN1	52783340	SBBSBSJOPQYMFO-ZETCQYMHSA-N	183.280	0.941	0	40	ACAB	
Cc1cc(N2CCNCC2)n[nH]1	60609089	MEWCPBOFWYJTNM-UHFFFAOYSA-N	166.228	0.128	0	40	ACAB	
COC(=O)c1cc(N)sn1	66345497	YRGYIZCDBMJMGM-UHFFFAOYSA-N	158.182	0.512	0	40	ACAB	
CC[C@@H](CC(=O)O)[C@@H](C)N	72208260	SDTXZQOBHPZCPM-RITPCOANSA-N	145.202	0.835	0	40	ACAB	
CC(C)[C@@H]1CNC(=O)[C@@H]1C(=O)O	75567774	ULAUZFBMDVOSRL-NTSWFWBYSA-N	171.196	0.089	0	40	ACAB	
CC(C)N(CCN)C[C@H]1CCN(C)C1	79406266	NZMVZILCHICEJI-NSHDSACASA-N	199.342	0.607	0	40	ACAB	
Cc1nc(C(=O)O)c(C)n1C	82843021	XBJSECKIAQRFJZ-UHFFFAOYSA-N	154.169	0.735	0	40	ACAB	
O=C(O)c1ccc2c(n1)CCC2=O	84248825	KTRUKFRYCLOLEE-UHFFFAOYSA-N	177.159	0.909	0	40	ACAB	
NCCOCCCF	88025929	WZSYAZDTXUJFFD-UHFFFAOYSA-N	121.155	0.321	0	40	ACAB	
CS[C@H]1CNC[C@@H]1N1CCCC1	95348361	DWOLKHBYIGXPSE-IUCAKERBSA-N	186.324	0.786	0	40	ACAB	in-vitro
NC[C@H]1CCCCN1Cc1cc[nH]n1	96523622	IMKAELZOMFBZOW-SNVBAGLBSA-N	194.282	0.723	0	40	ACAB	
CNC(=O)Nc1cccc(CO)c1	96791898	XFBVDEZYQSSVND-UHFFFAOYSA-N	180.207	0.930	0	40	ACAB	
C1=C[C@H]2CC[C@H]1CN2	104589000	MSSNLHVTCZSIKB-BQBZGAKWSA-N	109.172	0.924	0	40	ACAB	
O=C(O)[C@]12CC[C@@]1(C(=O)O)C2	139932920	NEAMIEUETXYPOW-KNVOCYPGSA-N	156.137	0.326	0	40	ACAB	
N=C(N)COc1cccc(C=O)c1	217369033	FKVPLDCLHNUQKY-UHFFFAOYSA-N	178.191	0.814	0	40	ACAB	
C[C@H]1CCN(C)C(=O)[C@@H]1CN	217544481	SXOHBDSYPJAUSG-NKWVEPMBSA-N	156.229	0.060	0	40	ACAB	
CNC(=O)C1C[C@@H]2CC[C@H](C1)C2O	217601035	SVMNVUFSJWHRLQ-QPIHLSAKSA-N	183.251	0.530	0	40	ACAB	
N[C@@H]1COCC[C@]12CCCO2	242750563	ZTIKVPGQKMGSML-HTQZYQBOSA-N	157.213	0.283	0	40	ACAB	
Cn1ncc2c1[C@@H](O)CCS2	575411035	XMEULKNKXNKEEO-YFKPBYRVSA-N	170.237	0.949	0	40	ACAB	
Cn1ncc2c1C[C@@H](CN)CCC2	575423971	IMBRBCJHQUAGEZ-QMMMGPOBSA-N	179.267	0.874	0	40	ACAB	
Cc1ccnc(O[C@@H]2COC[C@H]2F)n1	1225635026	VXXRNCDDIODWFY-HTQZYQBOSA-N	198.197	0.901	0	40	ACAB	
CC[C@@H]([C@@H](O)CCN(C)C)N(C)C	2002106687	IVTAGIPTMFPRGM-UWVGGRQHSA-N	188.315	0.639	0	40	ACAB	
Oc1ncnc2snnc12	1416783	CWPYVUXFFXOKRF-UHFFFAOYSA-N	154.154	0.187	0	40	ACAB	
CCNC(=N)NCC	1675120	MCMBEBOHGREEOP-UHFFFAOYSA-N	115.180	0.140	0	40	ACAB	
C[C@H](O)C[C@H]1CC(=O)CCC1=O	1744428	XVXYQQCIFJZOLO-BQBZGAKWSA-N	170.208	0.696	0	40	ACAB	
O=C(O)/C=C/c1cncnc1	2511471	XZAOEYWVIVLYAL-OWOJBTEDSA-N	150.137	0.574	0	40	ACAB	
CN(C)C[C@@]12C=C[C@@H](C[C@@H](O)C1)O2	3851614	UGZRZIIWQGWGKL-KXUCPTDWSA-N	183.251	0.397	0	40	ACAB	
O=C(O)[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]21	4742579	VYXVINFEYFUPHJ-RRKCRQDMSA-N	184.191	0.803	0	40	ACAB	
NCCNc1c(N)cccc1C(=O)O	12356942	SWSKNWWEQFLJIL-UHFFFAOYSA-N	195.222	0.338	0	40	ACAB	
Cc1ccnn1C[C@@H](C)C(=O)O	13997899	NUSRGUFJUPNVPK-ZCFIWIBFSA-N	168.196	0.912	0	40	ACAB	
CN(C)/C=C1/CCOC1=O	17022666	TVGHSXBYKSMSHY-WAYWQWQTSA-N	141.170	0.379	0	40	ACAB	
Cc1nn(CCN(C)C)c(C)c1N	19869435	BYRCNZWGKWXCLG-UHFFFAOYSA-N	182.271	0.644	0	40	ACAB	
C[C@H](Oc1cccc(C=O)c1)C(N)=O	20297424	PEYDQVCVQWNRRK-ZETCQYMHSA-N	193.202	0.752	0	40	ACAB	
CNCc1coc(C)n1	36047147	SFLPQWGHHRKLNJ-UHFFFAOYSA-N	126.159	0.702	0	40	ACAB	in-vitro
CN1CCCN(CCCCCN)CC1	37049390	CEUPMSAMJBRBSV-UHFFFAOYSA-N	199.342	0.753	0	40	ACAB	
COC(=O)c1ccc(O)c(C(N)=O)c1	39075094	OHSWRVNWUHUSSN-UHFFFAOYSA-N	195.174	0.278	0	40	ACAB	
O=C(O)[C@H]1C[C@@H](O)c2ccccc2O1	39338453	SLSUBOSBTBJRCO-VXNVDRBHSA-N	194.186	0.956	0	40	ACAB	
C[C@@]1(CO)CCCO1	39342966	TWICKCMBBYBITR-LURJTMIESA-N	116.160	0.548	0	40	ACAB	
CCCOCC1CNC1	42784293	RNCYANINLVXQRU-UHFFFAOYSA-N	129.203	0.632	0	40	ACAB	
O[C@@H]1CCCC[C@@]12NCCS2	43827793	DZCJQVCQYHOUPW-SFYZADRCSA-N	173.281	0.954	0	40	ACAB	
O=C(OCc1ccccc1)[C@@H]1CN1	44563805	DYTLUPYGICQKHJ-VIFPVBQESA-N	177.203	0.702	0	40	ACAB	
CCSc1noc(N)n1	62709488	CFADGKVSXOXYFC-UHFFFAOYSA-N	145.187	0.764	0	40	ACAB	
FC(F)(F)O[C@@H]1CCNC1	71792897	LMXDVHWGZYGKNK-SCSAIBSYSA-N	155.119	0.885	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CC[C@@H](O)C1(C)C	72207073	RTLVMNUNRIGUDL-NKWVEPMBSA-N	172.224	0.957	0	40	ACAB	
Nc1cc2n(n1)CCCC2	72231556	SORKKBJRYUWSHP-UHFFFAOYSA-N	137.186	0.802	0	40	ACAB	in-vitro
C[C@H]1C[C@H](N2CCNCC2)CCN1C	73655589	GLOYJXHVEIKBSG-WDEREUQCSA-N	197.326	0.374	0	40	ACAB	
CNC[C@H]1CCC[C@H]1O	75523356	GQIAIEOURDZWHB-RNFRBKRXSA-N	129.203	0.367	0	40	ACAB	in-vitro
NC[C@H]1CCc2cccnc2O1	79601478	LIFDZYGZQFXJNP-MRVPVSSYSA-N	164.208	0.734	0	40	ACAB	
CN(C)C(=O)c1ccc(CN)cn1	82568840	SXJGFOLVXPKWKE-UHFFFAOYSA-N	179.223	0.242	0	40	ACAB	
OC1CN(CCCF)C1	88026817	DVDFXJUKLOZIIX-UHFFFAOYSA-N	133.166	0.023	0	40	ACAB	
OCC[C@@H]1CCCCCN1	104459759	SCOAZWTYYSRFOB-QMMMGPOBSA-N	143.230	0.901	0	40	ACAB	in-vitro
Cc1ccnc(NN)c1F	104570070	CMWNFZDWGMDLKJ-UHFFFAOYSA-N	141.149	0.815	0	40	ACAB	
COCCCN[C@H]1CCCC[C@@H]1N	218852389	LEXVOHRGLDYUBO-UWVGGRQHSA-N	186.299	0.882	0	40	ACAB	
C[C@@H]1[C@H](N)C(=O)N1c1ccc(F)cc1	225776176	LGSDFUIBNLBCJN-MUWHJKNJSA-N	194.209	0.888	0	40	ACAB	
COC(=O)C12CCCC(O)(C1)C2	238375737	MVHVWNVDEAKZDS-UHFFFAOYSA-N	170.208	0.855	0	40	ACAB	
C[C@H](Oc1nccn(C)c1=O)C1CC1	585651643	FZZBLAZXSNJPOE-ZETCQYMHSA-N	194.234	0.958	0	40	ACAB	
CC[C@H](C)[C@@H](N)CC(=O)O	170373	JHEDYGILOIBOTL-WDSKDSINSA-N	145.202	0.835	0	40	ACAB	in-vitro
CN1CCC=C(CO)C1	1664559	ISIGSQGZRKTPNB-UHFFFAOYSA-N	127.187	0.241	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2CC[C@H]1[C@H](O)C2	3120714	VWUFGLKXNWAAIU-UCROKIRRSA-N	156.181	0.478	0	40	ACAB	
OC[C@@H]1C[C@@H]2C=C[C@H]1O2	4976365	FUCCKJSLKAHDNQ-LYFYHCNISA-N	126.155	0.322	0	40	ACAB	
Nc1c(N=O)c(=O)nc2sccn12	5522067	ZBBPEXXRPAKJLT-UHFFFAOYSA-N	196.191	0.736	0	40	ACAB	
CCCCSC[C@@H](N)C(=O)O	5784168	FFGXHYXBEDRCNM-ZCFIWIBFSA-N	177.269	0.932	0	40	ACAB	in-vitro
COCCOC(=O)[C@H](C)Cl	6425694	KVZAJBUDMKCSFT-YFKPBYRVSA-N	166.604	0.803	0	40	ACAB	
COc1ccc(CNC(=O)CN)cc1	11956697	AFYZSADCHFNJCB-UHFFFAOYSA-N	194.234	0.270	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)Cc1ccccc1O	13354200	RFUHEJIZWPQATB-QMMMGPOBSA-N	195.218	0.435	0	40	ACAB	
CCN(N)CC	19167742	IFZHGQSUNAKKSN-UHFFFAOYSA-N	88.154	0.202	0	40	ACAB	in-vitro
Cc1cccc([C@@H](N)c2nnn[nH]2)c1	19729439	HDIFQKDPIUMBJH-MRVPVSSYSA-N	189.222	0.556	0	40	ACAB	
CCN1CCC[C@H]1CNC(N)=S	20285130	PDKRKOVFEONVAU-ZETCQYMHSA-N	187.312	0.304	0	40	ACAB	in-vitro
CCC[C@@H](OC)C(=O)O	22122712	ZWKQYTCYQWWVQJ-RXMQYKEDSA-N	132.159	0.886	0	40	ACAB	in-vitro
C1CN[C@H]2COCC[C@@H]2C1	24181055	AWUHIBIWUREKQK-YUMQZZPRSA-N	141.214	0.775	0	40	ACAB	
CCOC(=O)N1CC[C@@H](N)C1	34119445	AYRKWHRVFHIRPI-ZCFIWIBFSA-N	158.201	0.176	0	40	ACAB	in-vitro
COC(=O)[C@H](C)C[S@@](=O)O	34216370	HAUBGZYQFQASDR-SCSAIBSYSA-N	166.198	0.017	0	40	ACAB	
C[C@@H](O)CNC(=O)c1ccc(O)cc1	35107368	NYGFEEOHVNIUEK-SSDOTTSWSA-N	195.218	0.503	0	40	ACAB	
CC1(C)C[C@@]2(CCO1)NC(=O)NC2=O	38891546	BTCYPUHMTLRQKJ-SECBINFHSA-N	198.222	0.154	0	40	ACAB	in-vitro
C[C@H]1CC(=O)N[C@@H]1C(=O)OC(C)(C)C	38996731	ZIHWXJZHTYYPFB-XPUUQOCRSA-N	199.250	0.853	0	40	ACAB	
CCc1cnc(C(=O)O)cn1	39057602	IBVBYQDRKFUCAO-UHFFFAOYSA-N	152.153	0.737	0	40	ACAB	
CC(=O)N1CCN(C)c2ncccc21	39115460	QDTMGJJRVSCBRC-UHFFFAOYSA-N	191.234	0.884	0	40	ACAB	
Cc1ccnc2[nH]nc(N)c12	41167079	OYYWHYGUOJMFFC-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
Nc1ccccc1N1CC[C@@H](O)C1	42783197	JOMIFNBQNVZIIE-MRVPVSSYSA-N	178.235	0.840	0	40	ACAB	
C[C@@H](CN)Sc1ncccn1	43514591	NGWVNVVSQRSUHM-LURJTMIESA-N	169.253	0.916	0	40	ACAB	
CCOC(=O)c1c[nH]c(=O)c(F)c1	47203128	MOQPZKKOGAJVJT-UHFFFAOYSA-N	185.154	0.691	0	40	ACAB	
OCc1cccc(N2CCOCC2)n1	51041687	YVXPFUKMMHYTDL-UHFFFAOYSA-N	194.234	0.411	0	40	ACAB	
Oc1[nH]c(=S)nc2c1CNCC2	67175932	LJZJIMRIOGODSV-UHFFFAOYSA-N	183.236	0.490	0	40	ACAB	
CC1(C)OC[C@H](Cn2ccc(N)n2)O1	71863764	UJOGKOIBEFPJCN-ZETCQYMHSA-N	197.238	0.617	0	40	ACAB	
CO[C@H](C)c1cnn(CCO)c1C	72219897	XUMUELUXCKZYTC-MRVPVSSYSA-N	184.239	0.891	0	40	ACAB	
CCN1C[C@H](C)[C@H](N)C1	74941859	FHOZBMFXDBJVBS-NKWVEPMBSA-N	128.219	0.285	0	40	ACAB	in-vitro
O=C(O)c1n[nH]cc1C1CC1	75395071	ZNTBWBRSRTYOSO-UHFFFAOYSA-N	152.153	0.985	0	40	ACAB	
CCS(=O)(=O)CC(=O)C1CC1	81907196	PQBCLHAHNVMORQ-UHFFFAOYSA-N	176.237	0.400	0	40	ACAB	
CN1C[C@H]2CC(=O)CC[C@H]2C1	83268441	MVEQRJSCNVLNHY-JGVFFNPUSA-N	153.225	0.917	0	40	ACAB	
CC1([C@@]2(C)NC(=O)NC2=O)CC1	83825765	MMWORVYFDAWNKD-QMMMGPOBSA-N	168.196	0.385	0	40	ACAB	in-vitro
C[C@]1(c2cccnc2)CNC(=O)C1	85133595	CUXMYWUQQWOOKD-SNVBAGLBSA-N	176.219	0.859	0	40	ACAB	in-vitro
CC[C@H](CCOC)CNCCO	85396558	HIRJHEUMHUYUNX-SECBINFHSA-N	175.272	0.631	0	40	ACAB	
CN(C)Cc1ncc(N)cn1	85792147	MJWBDVDCZLZLAJ-UHFFFAOYSA-N	152.201	0.120	0	40	ACAB	
CCCN1CC[C@@]2(CCCNC2)C1=O	96157220	XSVBZMBYVDNPJQ-LLVKDONJSA-N	196.294	0.999	0	40	ACAB	
Cc1c(O)nc2ncnn2c1C	96379024	QLEBTWHDGDYLON-UHFFFAOYSA-N	164.168	0.447	0	40	ACAB	
CNCC(=O)NC1CCSCC1	96523446	QJWJBLVLLGHUDK-UHFFFAOYSA-N	188.296	0.218	0	40	ACAB	
C[C@@H]1[C@@H]2CNC[C@H](C2)CN1C	103710970	ZOZTXSUKLSCEGM-VGMNWLOBSA-N	154.257	0.546	0	40	ACAB	
O=C1O[C@H]2C[C@H]3CC[C@@H]2[C@@H]13	104142505	MSJOVMFAHQXWPI-BWBBJGPYSA-N	138.166	0.958	0	40	ACAB	
CCOC(=O)C[C@H]1[C@@H]2CNC[C@@H]21	114019278	GGOXACSGIVGNKF-WHUPJOBBSA-N	169.224	0.405	0	40	ACAB	
C=C[Sn](=O)C=C	195751758	WBOCPDCTPPPPLR-UHFFFAOYSA-N	188.802	0.859	0	40	ACAB	
COCC(=O)N[C@H](C)Cc1ccoc1	206661045	JBZCJWWRACUDOL-MRVPVSSYSA-N	197.234	0.973	0	40	ACAB	
O=C(O)CCN1C(=O)N=NC1=O	207865615	IJJHORISOLPILE-UHFFFAOYSA-N	171.112	0.469	0	40	ACAB	
C[C@@H]1C[C@H](CN)C(=O)N(C)C1	217545301	YMBXJJNRACTPPT-RNFRBKRXSA-N	156.229	0.060	0	40	ACAB	
C[C@H]1C[C@@H](CO)c2cnn(C)c2N1	225812704	VKOHPTCOTGYEIE-BQBZGAKWSA-N	181.239	0.700	0	40	ACAB	
NN[C@H]1CC[C@H](C(=O)O)CC1	306249259	XVQGAUBVPPJWJJ-IZLXSQMJSA-N	158.201	0.093	0	40	ACAB	
O=C(O)[C@@]1(C(F)(F)F)CCN1	306847601	KBQYIZWRARDRKI-SCSAIBSYSA-N	169.102	0.365	0	40	ACAB	
OC1(Cn2cccn2)CCC1	336553059	WGMNVCRRJYNAIF-UHFFFAOYSA-N	152.197	0.798	0	40	ACAB	
CSc1nc(NN)n2nccc2n1	1580000	AEMYSEGRNTZEMS-UHFFFAOYSA-N	196.239	0.132	0	40	ACAB	
C[C@@H]1CCC[C@@]1(N)C(=O)O	1665144	HGFKBSQTLAGTNI-VDTYLAMSSA-N	143.186	0.589	0	40	ACAB	
CO[C@H](C)CC(=O)O	4794590	MXJDPWXQIVDAPH-SCSAIBSYSA-N	118.132	0.496	0	40	ACAB	in-vitro
Cc1c(N)cnn1[C@@H](C)C(=O)O	12397001	WXQXKLZMIYCHNN-YFKPBYRVSA-N	169.184	0.419	0	40	ACAB	in-vitro
Cc1nc(C)n(C[C@@H](C)N)n1	14987926	LAQMJGSVXHAWKR-RXMQYKEDSA-N	154.217	0.242	0	40	ACAB	
NC(=O)NC1(C(=O)O)CCCCC1	19482452	ARGQBLGGEAPHLW-UHFFFAOYSA-N	186.211	0.442	0	40	ACAB	in-vitro
Nc1cc(N2CCNC2=O)ccc1F	20213194	KRXZHRAJWRYIBX-UHFFFAOYSA-N	195.197	0.938	0	40	ACAB	in-vitro
Cn1cc(-c2cc(CN)no2)cn1	26545426	QDTMUSJMUIACGC-UHFFFAOYSA-N	178.195	0.534	0	40	ACAB	
O=C(O)[C@@]12CNCC[C@@H]1C2	32629502	PLUWVUSFPGLDMG-VDTYLAMSSA-N	141.170	0.071	0	40	ACAB	
O=Cc1cnc([N+](=O)[O-])s1	33494384	XWEXAHYMHQLBHM-UHFFFAOYSA-N	158.138	0.864	0	40	ACAB	
O=C(O)/C=C/c1ncccn1	34253874	UHLPYNNSGRACAE-NSCUHMNNSA-N	150.137	0.574	0	40	ACAB	
O=C(CC[C@H]1CCCO1)NCCO	35205882	CVGYDPQPKUOBTR-MRVPVSSYSA-N	187.239	0.054	0	40	ACAB	
OCCCCO[C@@H]1CCCO1	36404197	NMPJHMFXHISVBR-QMMMGPOBSA-N	160.213	0.912	0	40	ACAB	in-vitro
Cn1cc([C@@H]2C[C@H]2C(=O)O)cn1	37381148	BLAROOKLCXZXMV-NKWVEPMBSA-N	166.180	0.608	0	40	ACAB	in-vitro
CN(C)C[C@H]1CCC(=O)O1	39079066	FIALIDNIKYJWRU-ZCFIWIBFSA-N	143.186	0.254	0	40	ACAB	
Nc1cnnc(Cl)c1N	39270590	SAHWCNYANVMMER-UHFFFAOYSA-N	144.565	0.294	0	40	ACAB	in-vitro
C[C@@H]1CCn2cc(CCN)nc2C1	49805594	OBKLDPKQEUWZBV-MRVPVSSYSA-N	179.267	0.967	0	40	ACAB	
OC[C@H]1CCCN1Cc1cnccn1	50116711	JRUPIQVSNCORNQ-SNVBAGLBSA-N	193.250	0.433	0	40	ACAB	
Cc1nc(C[C@H]2CCCN2)no1	57217687	GBSKIOYBLROWRH-SSDOTTSWSA-N	167.212	0.673	0	40	ACAB	
COCCN1CCNCC1(C)C	62566718	FRRWUWUUYVIWTH-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	
C1C[C@H](C2CNC2)CO1	68577306	DZUADJZTYGPSPC-LURJTMIESA-N	127.187	0.242	0	40	ACAB	in-vitro
O=C(c1cnsn1)N1CCCC1	70227088	YSZZPAWWTWROPO-UHFFFAOYSA-N	183.236	0.774	0	40	ACAB	
NCc1ccc2c(c1)OCCN2	71742180	KDUDQJGBDKOBBY-UHFFFAOYSA-N	164.208	0.950	0	40	ACAB	
CN1CCC[C@H](c2nncn2C)C1	72187736	WZGIDALOLAVDNK-QMMMGPOBSA-N	180.255	0.624	0	40	ACAB	
O=C(O)C1CC2(CCOC2)C1	76591464	KDDKTJSXBBUAGK-UHFFFAOYSA-N	156.181	0.888	0	40	ACAB	
CN1CCC[C@H](COCCN)C1	79390741	DEMOVFGQZWVUJD-VIFPVBQESA-N	172.272	0.304	0	40	ACAB	
CC[C@H]1[C@H](C(=O)O)CC(=O)N1C	84332019	FHZIMOUKTTYWFV-RITPCOANSA-N	171.196	0.328	0	40	ACAB	
O=C(CC1OCCO1)C1CC1	85652287	GEXLBKCAOFCVEC-UHFFFAOYSA-N	156.181	0.729	0	40	ACAB	in-vitro
Cc1cc(OCCCN)n(C)n1	88157061	RAOQMNAYDHVOTA-UHFFFAOYSA-N	169.228	0.456	0	40	ACAB	
O=C(O)[C@H]1CNc2[nH]ncc2C1	88189424	GCNMOHGIFIBJBG-RXMQYKEDSA-N	167.168	0.079	0	40	ACAB	
C[C@]1(C(=O)O)CCCC[C@@H]1N	90225738	OPHAWIHKXMLLCV-XPUUQOCRSA-N	157.213	0.979	0	40	ACAB	in-vitro
COCC1(N)CCOCC1	91675744	RKTQBNBFFHFZPT-UHFFFAOYSA-N	145.202	0.141	0	40	ACAB	in-vitro
N[C@@H](Cc1nnn[nH]1)c1ccccc1	95238822	NJCHTLZREFFVHT-QMMMGPOBSA-N	189.222	0.442	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@H](F)[C@@H](O)[C@H]2C1	96205727	ZEBJBROMBCYTQC-XGEHTFHBSA-N	187.214	0.184	0	40	ACAB	
COc1c(Cl)c(CN)nn1C	96509319	KKUPLKBAIOYNRJ-UHFFFAOYSA-N	175.619	0.541	0	40	ACAB	
N[C@@H]1CCN(c2cc(C3CC3)[nH]n2)C1	96517183	YMUSIOCQMKOTPP-MRVPVSSYSA-N	192.266	0.825	0	40	ACAB	
CCn1nc2c(c1O)CNCC2	110752004	JRJANMXLWXSMMU-UHFFFAOYSA-N	167.212	0.254	0	40	ACAB	
COC(=O)[C@@]12CNCC[C@H]1C2	141007974	JMMJRILZEANEKT-XPUUQOCRSA-N	155.197	0.159	0	40	ACAB	
CC[C@@H](O)CNC[C@@H]1CCCNC1	216615754	ULJHHQKEXXEQEX-NXEZZACHSA-N	186.299	0.347	0	40	ACAB	
NC(=O)c1cc(C2CCC2)[nH]n1	242538965	JJZOGKDLIFGMHE-UHFFFAOYSA-N	165.196	0.776	0	40	ACAB	
OC1CCN(CC2(O)CCC2)CC1	585298816	LKUWUYUPNFIZNG-UHFFFAOYSA-N	185.267	0.358	0	40	ACAB	
Cc1ccnc(O[C@@H]2CCN(C)C2)n1	585650490	AJYHLJVRZDDOND-SECBINFHSA-N	193.250	0.868	0	40	ACAB	
C[C@@]1(O)CC[C@H]1Nc1ncncc1F	1776008009	SHTVXYPTBABKRA-VXNVDRBHSA-N	197.213	0.941	0	40	ACAB	
COC(=O)C1=C[C@@H]2OC(C)=C[C@@H]2N1	1908512018	PRLYBOOTPOCDAF-XPUUQOCRSA-N	181.191	0.318	0	40	ACAB	
Cc1nn(C)c2c(N)ncnc12	1715833	AUBQRFWTCXGISU-UHFFFAOYSA-N	163.184	0.254	0	40	ACAB	
Cc1c(C)[n+]([O-])c(C)c(C)[n+]1[O-]	1842822	JGDKFQZZRSSDPH-UHFFFAOYSA-N	168.196	0.187	0	40	ACAB	
CCO[C@@H]1CSCC(=O)N1	3846692	LOTAAXXVRBAOEQ-ZCFIWIBFSA-N	161.226	0.212	0	40	ACAB	
O[C@H]1[C@H]2CCCC[C@@H]2[C@H]1O	5029915	XFMLLODQZCGFEU-DKXJUACHSA-N	142.198	0.528	0	40	ACAB	
Cc1cc(NN)nc2[nH]nc(N)c12	5459855	BCPYCDPJIBVREO-UHFFFAOYSA-N	178.199	0.134	0	40	ACAB	
CCCNC(=O)N(C)C	5951870	LZJHACNNMBYMSO-UHFFFAOYSA-N	130.191	0.668	0	40	ACAB	
CCn1cc(CNCCO)c(C)n1	12398082	HDYGUEBEJGUVBV-UHFFFAOYSA-N	183.255	0.293	0	40	ACAB	
Cc1cc(C)n([C@H](C)C(N)=O)n1	12398416	GDIUWLNYBTZGOS-SSDOTTSWSA-N	167.212	0.546	0	40	ACAB	
C[C@@]12CC[C@@]3(C)OCC(CO)(CO1)N23	12402595	WOKUYHJTKOEMBG-ULKQDVFKSA-N	199.250	0.306	0	40	ACAB	
CCCCN1C(=O)CNC1=O	13679327	POOCDTKATJYNHL-UHFFFAOYSA-N	156.185	0.338	0	40	ACAB	
CCCCNC[C@H](C)O	16638891	QOBAXXQQFJJPAA-ZETCQYMHSA-N	131.219	0.757	0	40	ACAB	
Cc1nc2ccc(N)cc2[nH]c1=O	16958012	DFHAAEQYIMWJIZ-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
C[C@H](O)CSC[C@@H](C)O	17145777	WGLYLHNRGWWZMW-OLQVQODUSA-N	150.243	0.481	0	40	ACAB	
NCCN1C(=O)COc2ccccc21	19271390	KOYVJBYLIWQFLR-UHFFFAOYSA-N	192.218	0.371	0	40	ACAB	
O=C(O)CCCSc1ncn[nH]1	19272597	HJPDNZDFZWRODY-UHFFFAOYSA-N	187.224	0.762	0	40	ACAB	
CC1(C)CN(CCO)C(C)(C)CN1	19366423	ZGXHBQQSNZPDEH-UHFFFAOYSA-N	186.299	0.441	0	40	ACAB	
Cc1ncc(C(=O)NC2CC2)c(C)n1	19936907	QNXODRNISSVSMB-UHFFFAOYSA-N	191.234	0.986	0	40	ACAB	
O=C1CCCc2[nH]cnc21	22126562	RBTNKOKYJAHDSF-UHFFFAOYSA-N	136.154	0.929	0	40	ACAB	
O=C(O)C1=C(C(=O)O)CC1	32252466	UMOGLHXZZGEOAW-UHFFFAOYSA-N	142.110	0.246	0	40	ACAB	
Nc1cc2c(c(C(=O)O)c1)OCC2	34885599	XVEJUCGEDMCUOH-UHFFFAOYSA-N	179.175	0.902	0	40	ACAB	
C[C@H](CC(=O)O)N1CCCCC1=O	36981645	AOJXLWLOLXBHKZ-SSDOTTSWSA-N	185.223	0.862	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@@H](NC(C)=O)C1	37832104	ZZLHIZKZVDJCJQ-SECBINFHSA-N	196.250	0.300	0	40	ACAB	
C[C@H]1CNC(=O)[C@H](C)C1	39120557	JLBSALKQZIWAFD-PHDIDXHHSA-N	127.187	0.779	0	40	ACAB	
NCc1ccc2oc(=O)[nH]c2c1	62498530	QUXZATWAGGRNSE-UHFFFAOYSA-N	164.164	0.580	0	40	ACAB	in-vitro
Nc1ncnc2c1CN(C1CC1)CC2	72221041	INMPDPDPJZHEGU-UHFFFAOYSA-N	190.250	0.579	0	40	ACAB	
Nc1cc(-c2cncnc2)n[nH]1	75879904	UYPDCCPUNINMIO-UHFFFAOYSA-N	161.168	0.449	0	40	ACAB	
O[C@H]1CC[C@@H](F)C1	76570112	PYHNSBDAZSAIRU-UHNVWZDZSA-N	104.124	0.869	0	40	ACAB	
NCCC[C@H]1CCC[C@H]1O	76575991	CPFCAUANGFSTPN-HTQZYQBOSA-N	143.230	0.886	0	40	ACAB	in-vitro
CN(C)C[C@@H](N)c1cccnc1	77261809	JLNVOFDRYDBRQK-SECBINFHSA-N	165.240	0.643	0	40	ACAB	
CC(=O)N(CC1CCNCC1)C1CC1	79438230	HNFFVYFKPSWVBR-UHFFFAOYSA-N	196.294	0.997	0	40	ACAB	
CN[C@@H]1CCCNCC1	82666744	VXWXWODKHSGZQL-SSDOTTSWSA-N	128.219	0.348	0	40	ACAB	in-vitro
Cc1nc(C)c(F)c(N)n1	85005479	XXQPGGGBCAPJSG-UHFFFAOYSA-N	141.149	0.815	0	40	ACAB	in-vitro
C[C@H](CC(N)=O)n1cccc1	96515830	PTCZJABDOAWRHM-SSDOTTSWSA-N	152.197	0.925	0	40	ACAB	
NC(=O)c1ccc2c(c1)OCCN2	101984794	FGLSXQXUGUFDSV-UHFFFAOYSA-N	178.191	0.590	0	40	ACAB	
Cn1ncc2c(C(=O)O)ccnc21	107125745	SNJRXGRCLGPVLL-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
CO[C@H]1CC[C@H](C(=O)O)C1	107157117	PJEAKWXFTMRJMA-WDSKDSINSA-N	144.170	0.886	0	40	ACAB	
O=C1C[C@@H]2[C@H](C[C@H]3O[C@H]32)O1	169514930	MUIDESAARNCREM-XGVWYHLMSA-N	140.138	0.089	0	40	ACAB	
COCC(=O)NCCCc1ccco1	224858615	HMBREPQCEYDGFI-UHFFFAOYSA-N	197.234	0.975	0	40	ACAB	
Cc1cc(O)nc([C@H]2CNCCO2)n1	238496046	WBKHIFQPUMCJCU-SSDOTTSWSA-N	195.222	0.152	0	40	ACAB	
O=c1[nH]cc(-c2cccnc2)[nH]1	238633875	RJBGXPFSHQEGSC-UHFFFAOYSA-N	161.164	0.765	0	40	ACAB	
NNC1CC(F)(F)C1	258652238	ZOTPREGTSIZXDV-UHFFFAOYSA-N	122.118	0.247	0	40	ACAB	
O=C(C1CC2(CC2)C1)N1CC(O)C1	612311463	VKBXDSFXTDWOJI-UHFFFAOYSA-N	181.235	0.380	0	40	ACAB	
N[C@@H](C(=O)O)C1CC(F)C1	953071512	FTRSGBDURNGJFQ-ZAGMFXPOSA-N	147.149	0.146	0	40	ACAB	
O[C@@H]1[C@H](O)[C@H]2CCCC[C@@H]12	1709058	XFMLLODQZCGFEU-SOSBWXJGSA-N	142.198	0.528	0	40	ACAB	
Nc1nc(Cl)c(Cl)nc1N	1754748	AARIMSUCMQEYOO-UHFFFAOYSA-N	179.010	0.948	0	40	ACAB	
CC[C@H](C)c1n[nH]c(N)n1	3723206	MSLQHPCPTQDLBO-BYPYZUCNSA-N	140.190	0.900	0	40	ACAB	
CCN(CC)CC(=N)N	4203413	BMFVLJDYYWMBHV-UHFFFAOYSA-N	129.207	0.264	0	40	ACAB	
CCc1cccc(=O)[nH]1	5115171	ILQXAOKYVNWFKK-UHFFFAOYSA-N	123.155	0.937	0	40	ACAB	
C[C@@H](c1ccc(O)cc1)[C@H](N)C(=O)O	5671883	CSKLNJOBXITXRM-RCOVLWMOSA-N	195.218	0.908	0	40	ACAB	
CCN(CC)C1=CC(=O)O[C@H]1OC	5807564	BTVGYYNHLQSFSU-SECBINFHSA-N	185.223	0.741	0	40	ACAB	
CCCNC(=O)NC[C@@H]1CCCO1	5951889	TZYIDOANROPTSC-QMMMGPOBSA-N	186.255	0.875	0	40	ACAB	
C1CC(NC2CC2)CCN1	6811567	RUFSHRICEZJQDT-UHFFFAOYSA-N	140.230	0.490	0	40	ACAB	in-vitro
CCOC(OCC)C(=O)O	15262108	WFVKIANRKSZMGB-UHFFFAOYSA-N	148.158	0.470	0	40	ACAB	
O=C(O)c1cc(CN2CCCC2)on1	16943966	YEBHLKZBPZDURB-UHFFFAOYSA-N	196.206	0.969	0	40	ACAB	
CCOCCCNC(=O)n1ccnc1	32628563	JGIASSMFJBRYLM-UHFFFAOYSA-N	197.238	0.867	0	40	ACAB	
CCn1cc(N2C(=O)C=CC2=O)cn1	35781229	BOQHZWPFRIWNFX-UHFFFAOYSA-N	191.190	0.332	0	40	ACAB	in-vitro
NC[C@@H](O)c1cncs1	39134489	XEHFHMZPLZJUQB-SCSAIBSYSA-N	144.199	0.135	0	40	ACAB	
c1cnc(O[C@@H]2CCCNC2)nc1	40434339	IGDWPVLUYANAMX-MRVPVSSYSA-N	179.223	0.607	0	40	ACAB	
O=c1[nH]c2ccncc2cc1O	40877897	IOIXDXPZPWZYMM-UHFFFAOYSA-N	162.148	0.629	0	40	ACAB	
O=C(O[C@H]1CCNC1)C1CCOCC1	42768845	BDOBMQXXTZITJS-VIFPVBQESA-N	199.250	0.318	0	40	ACAB	
NCCc1c[nH]nc1C(F)(F)F	44372964	IPZKOONQYJGHSW-UHFFFAOYSA-N	179.145	0.930	0	40	ACAB	in-vitro
Cc1cc(CN[C@H]2CCC[C@@H]2O)no1	44724796	IBZXRCTVHOEXMG-UWVGGRQHSA-N	196.250	0.986	0	40	ACAB	
COC(=O)c1cc(C)nc(OC)n1	62711072	AYQBMLAKXZCYOM-UHFFFAOYSA-N	182.179	0.580	0	40	ACAB	in-vitro
Cc1nn(C)c2[nH]nc(N)c12	68591438	JDJBPZXPGDWTAU-UHFFFAOYSA-N	151.173	0.187	0	40	ACAB	
OCCOCC(F)F	72265669	LAKNGWDSWAOQHA-UHFFFAOYSA-N	126.102	0.260	0	40	ACAB	in-vitro
NCc1ccc2onc(N)c2c1	72319619	YYWMOSYJDKAWRX-UHFFFAOYSA-N	163.180	0.869	0	40	ACAB	
COC(=O)[C@H]1CNCC1(C)C	74942142	MYLAORHZWOJMEJ-ZCFIWIBFSA-N	157.213	0.405	0	40	ACAB	
CCN(CCN)C[C@@H]1CCCCN1C	79406206	IZPRKLGMTMRPDT-NSHDSACASA-N	199.342	0.751	0	40	ACAB	
C[C@@H](C(=O)O)c1ncc[nH]1	82410341	AJDNKVINGDHHEY-SCSAIBSYSA-N	140.142	0.598	0	40	ACAB	
Cc1nscc1S(=O)(=O)O	91695988	AQDSGGYHULLRNB-UHFFFAOYSA-N	179.222	0.698	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](C)NC1=O	95096550	AUTKYARKJOXHJY-WDSKDSINSA-N	171.196	0.074	0	40	ACAB	
CC(=O)CN1CCC[C@@H](C(=O)O)C1	96516171	RLHXBMLOQTXINX-MRVPVSSYSA-N	185.223	0.372	0	40	ACAB	
CC[C@H](C(C)=O)S(=O)(=O)CC	96518094	OPHOPAXIOZQLDG-SSDOTTSWSA-N	178.253	0.789	0	40	ACAB	
C[C@H]([C@@H](N)C(C)(C)C)S(C)(=O)=O	96524806	NGTWJDXWICVFSN-RNFRBKRXSA-N	193.312	0.793	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H](C1)N2	100133355	FCRTVZBUJDHXNR-HTQZYQBOSA-N	198.266	0.968	0	40	ACAB	
O=C1CC[C@@H](C2(C(=O)O)CCC2)CN1	107365265	CLJWGPYTRRHFKP-SSDOTTSWSA-N	197.234	0.768	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@@H](O)[C@@H]1C2	118096583	QSRVENCBHBYUQC-LXGUWJNJSA-N	170.208	0.566	0	40	ACAB	
OC1(c2cnccc2Cl)COC1	147031457	RJQYQADYTWYPPC-UHFFFAOYSA-N	185.610	0.953	0	40	ACAB	
COC(=O)[C@@H]1NCCC12CC2	215514725	ZBTOFBKKQWDCEK-LURJTMIESA-N	155.197	0.302	0	40	ACAB	
O[C@@H]1C=CCCOCC1	222337111	BOCDWSBKZLNSTQ-SSDOTTSWSA-N	128.171	0.714	0	40	ACAB	
Cc1cc(CNCCCCO)n(C)n1	235760481	SVBYQMOMTLQWIU-UHFFFAOYSA-N	197.282	0.591	0	40	ACAB	
O=C1NCCC[C@H]1C(=O)C(F)(F)F	238552650	XSPIMVSFCGDBHF-BYPYZUCNSA-N	195.140	0.644	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2C[C@H](O)[C@H]1C2	242648330	QSRVENCBHBYUQC-XAMCCFCMSA-N	170.208	0.566	0	40	ACAB	
CC[C@@]1(C)C[C@@]1(NC(C)=O)C(=O)O	256054845	YAUVVNSDDGXMHP-DTWKUNHWSA-N	185.223	0.766	0	40	ACAB	
C[C@]1(O)CC[C@H](O)CC1	307254973	YXZQSMBYXJWRSP-LJGSYFOKSA-N	130.187	0.672	0	40	ACAB	
CCn1nc(N)cc1Cn1cccn1	408716601	ORCDVWQXVNHKDR-UHFFFAOYSA-N	191.238	0.730	0	40	ACAB	
CN1CC[N+](C)=C1Cl	395622	DMIXJRHWHHYJOX-UHFFFAOYSA-N	133.602	0.169	0	40	ACAB	in-vitro
COc1ccc(OC)c(C(=O)O)c1N	977096	RRQMXQWSIJERLR-UHFFFAOYSA-N	197.190	0.984	0	40	ACAB	
Cc1nn2cnnc2s1	1657454	BCCIKPWVOWPMOH-UHFFFAOYSA-N	140.171	0.494	0	40	ACAB	
Cc1nc2c(N)ncnc2o1	1723114	NEVSXJRPMXLBPO-UHFFFAOYSA-N	150.141	0.508	0	40	ACAB	
CNc1nnnn1-c1ccccc1	1726516	MQOMEVCMWBFMBO-UHFFFAOYSA-N	175.195	0.704	0	40	ACAB	in-vitro
CCC[C@@H](O)[C@H](C)N	1759068	TXRCHGMTTXKTPE-NTSWFWBYSA-N	117.192	0.495	0	40	ACAB	
O=C1NC(=O)[C@@H](Cc2ccco2)N1	2042205	QQJIYYYTWUDJTM-ZCFIWIBFSA-N	180.163	0.030	0	40	ACAB	
CN(C)c1cc(F)nc(F)n1	3164011	WJTITHKMCYOWDZ-UHFFFAOYSA-N	159.139	0.821	0	40	ACAB	
COC(=O)CCCCOn1ccnc1	4002719	SSSSIWYAPUKWFA-UHFFFAOYSA-N	198.222	0.655	0	40	ACAB	
CSc1nc(N)c(N=O)c(N)n1	4085851	QHDIORZOMVHNGS-UHFFFAOYSA-N	185.212	0.761	0	40	ACAB	
CCOP(=O)(O)O	5575803	ZJXZSIYSNXKHEA-UHFFFAOYSA-N	126.048	0.116	0	40	ACAB	endogenous,in-man
C[C@@H](C(=O)O)n1ccc(C(=O)O)n1	12357882	HJPUGIHRYIHCHE-BYPYZUCNSA-N	184.151	0.227	0	40	ACAB	
CC(=O)Nc1ccc(CC(N)=O)cc1	13715694	LYRQZGCDFPVILB-UHFFFAOYSA-N	192.218	0.673	0	40	ACAB	in-vitro
O=C(O)CC(=O)C1CC1	15446069	LGAJCZJGBNGDFR-UHFFFAOYSA-N	128.127	0.440	0	40	ACAB	
OCc1cnc2n1CCCC2	20358129	NTZVOVYOGGNSRT-UHFFFAOYSA-N	152.197	0.712	0	40	ACAB	
O=C(O)C1C[C@@H]2CC[C@H](C1)C2O	26441695	LXMGOUHEZQBMEC-XEDAXZNXSA-N	170.208	0.868	0	40	ACAB	
CN(C)c1ccc(C(N)=O)cn1	31342787	HLUIYGVTAGXCRZ-UHFFFAOYSA-N	165.196	0.247	0	40	ACAB	
CN1CCN(c2ncccc2F)CC1	36237989	KZNJAAWCEFRAPW-UHFFFAOYSA-N	195.241	0.973	0	40	ACAB	in-vivo
C[C@@H]1CC[C@@H](C)N1CC(=O)O	36379724	OASXJQXXBOTLPU-RNFRBKRXSA-N	157.213	0.944	0	40	ACAB	in-vitro
CN(C)C1(C(=O)O)CCOCC1	37357526	VWURPLGFLSYAKI-UHFFFAOYSA-N	173.212	0.182	0	40	ACAB	
COc1cc2c(cn1)NC(=O)C2	38276385	VTELTVJTWGAXDM-UHFFFAOYSA-N	164.164	0.585	0	40	ACAB	
CCN(C)C(=O)[C@H](N)CCSC	38866083	DAISWLQILUVNTN-SSDOTTSWSA-N	190.312	0.545	0	40	ACAB	
c1cc(-n2nccn2)ccn1	39050740	FYVOPIHVUCRQRO-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	
C=C(NC(C)=O)c1ncc(F)cn1	39125939	OGRMNTHNSGWGGX-UHFFFAOYSA-N	181.170	0.723	0	40	ACAB	
CN1CC[C@@H](CNC2CC2)C1	53010340	RSNOOSADRSOIQA-QMMMGPOBSA-N	154.257	0.690	0	40	ACAB	
CC(C)(C)OC(=O)[C@](C)(N)CN	71186617	BHPYSCPIJNKEPC-MRVPVSSYSA-N	174.244	0.004	0	40	ACAB	
O=CN1CCC[C@H]1c1ccc(=O)[nH]c1	72212243	XUQDQNCFBYCPIV-VIFPVBQESA-N	192.218	0.668	0	40	ACAB	
Cn1ncc2c1CCC[C@@H]2NC=O	72398243	DHCNSVLQHFHDNF-QMMMGPOBSA-N	179.223	0.544	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@@H](F)C1	79036309	JZZXXYACSDVNCG-WDSKDSINSA-N	161.176	0.107	0	40	ACAB	
NC[C@@H](N)C1CCC1	82707479	SVDZLAYWEAZOOK-ZCFIWIBFSA-N	114.192	0.073	0	40	ACAB	in-vitro
NC[C@H]1[C@H]2CCOC[C@@H]12	83267380	WDONDCVYDPRSRT-DSYKOEDSSA-N	127.187	0.228	0	40	ACAB	
O=C1CC2(CCC(C(=O)O)CC2)CN1	84360948	KWVRHHUTOFVGRN-UHFFFAOYSA-N	197.234	0.768	0	40	ACAB	
O=C1C[C@@H](c2ccccc2F)C(=O)N1	90225608	PPSZALYDZSHGKC-ZETCQYMHSA-N	193.177	0.956	0	40	ACAB	in-vitro
OC[C@H]1C[C@H]1c1c[nH]cn1	96301073	KMDZFMSQTWOMRO-PHDIDXHHSA-N	138.170	0.506	0	40	ACAB	in-vitro
Nc1nc2cnccc2[nH]1	100014821	KYAFCVSEPWYUSW-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	
CN1C[C@H]2CC[C@H](C1)C2=O	100269538	PWDMSFNAQAQMBT-RNFRBKRXSA-N	139.198	0.527	0	40	ACAB	
CCn1ccnc1N	100286937	XGFZAPBAXWBESG-UHFFFAOYSA-N	111.148	0.485	0	40	ACAB	in-vitro
CN1CC[C@H](C(=O)O)C(F)(F)C1	107266919	VTYCVNXPYQHNFB-RXMQYKEDSA-N	179.166	0.658	0	40	ACAB	
Cc1cc(NC(N)=S)[nH]n1	145373103	BXTZXCBYOOHILK-UHFFFAOYSA-N	156.214	0.374	0	40	ACAB	
OCc1cnn(C(F)(F)F)c1	217571372	KHQNLZSFRHBBBS-UHFFFAOYSA-N	166.102	0.852	0	40	ACAB	
C[C@@H]1CC[C@@H]1C(=O)N1CCCNCC1	252492050	MBKPKFZFDDEVHC-ZJUUUORDSA-N	196.294	0.854	0	40	ACAB	
N[C@@H]1CC[C@H]1F	257815390	BCPCGXVZMKTSKQ-QWWZWVQMSA-N	89.113	0.446	0	40	ACAB	
O[C@H]1CC[C@@H]1N1CCC1	585298912	RJWDLVZERKSWDM-BQBZGAKWSA-N	127.187	0.215	0	40	ACAB	
CN[C@@H]1CC[C@](C)(N)C1	616567919	GUOBCTXGGISVMS-RQJHMYQMSA-N	128.219	0.476	0	40	ACAB	
N[C@H]1CCCCC[C@@H]1C(=O)O	4202488	QKYSUVFRBTZYIQ-BQBZGAKWSA-N	157.213	0.979	0	40	ACAB	
CN(C)Nc1ncnc2c1ncn2C	4803589	FSCJJGXFFCJLEC-UHFFFAOYSA-N	192.226	0.252	0	40	ACAB	
C1CCN2C[C@@H]3CON[C@@H]3[C@@H]2C1	5566888	LHHRBIWZPVNRDS-VGMNWLOBSA-N	168.240	0.374	0	40	ACAB	
COc1ccc2c(c1)C[C@H](CN)O2	5733878	SJKHKXBRCIBXRD-SECBINFHSA-N	179.219	0.957	0	40	ACAB	
C[C@H](NC(=O)C(C)(C)C)C(=O)O	11888799	YZCGBCIVGWGNAU-YFKPBYRVSA-N	173.212	0.622	0	40	ACAB	
O=C(Nc1nc[nH]n1)NC1CCCC1	13328415	VJLIKKGWKSSXLF-UHFFFAOYSA-N	195.226	0.869	0	40	ACAB	
COC(=O)[C@@H]1CCCN1C(=O)OC	19045645	SRFMYIWPQPIVPO-LURJTMIESA-N	187.195	0.390	0	40	ACAB	in-vitro
OCc1cn2ccncc2n1	26250186	ZNHGROLXDKZFPH-UHFFFAOYSA-N	149.153	0.222	0	40	ACAB	
NC(=O)c1cnc2[nH]ccc2c1	31776623	GYAYZHQFWDCAHC-UHFFFAOYSA-N	161.164	0.662	0	40	ACAB	
O=C1C[C@@H]([C@@H]2CCCC2=O)N1	36404114	UQTMIWRFRMTKNF-WDSKDSINSA-N	153.181	0.244	0	40	ACAB	in-vitro
CNC(=O)N1CCC(C(=O)O)CC1	36724233	XCXXOQIGAOCJFQ-UHFFFAOYSA-N	186.211	0.122	0	40	ACAB	
C[C@@H]1CCN(CC(=O)O)C1	41043380	PQDIVACAKWMCTM-ZCFIWIBFSA-N	143.186	0.413	0	40	ACAB	in-vitro
CN1C[C@@H]2C[C@H](C1)C2=O	47845149	SAWKZFSKZRHOJA-OLQVQODUSA-N	125.171	0.137	0	40	ACAB	in-vitro
CC(C)N1CCN[C@@H](C)C1	71495321	YACAUMLIXMVUBX-QMMMGPOBSA-N	142.246	0.689	0	40	ACAB	in-vitro
COC[C@H]1CCN(CC(=O)O)C1	79390451	VGQPFDICEPFSME-ZETCQYMHSA-N	173.212	0.039	0	40	ACAB	
Cn1cnc2c1CCC[C@@H]2C(=O)O	82396704	CYOAEOJIKUAISK-LURJTMIESA-N	180.207	0.925	0	40	ACAB	
CC[C@@H]1CC[C@@H](C(=O)O)N1	82839352	QUNIAINQNHRELE-RITPCOANSA-N	143.186	0.602	0	40	ACAB	
CC(C)(O)C(N)=S	83339424	UEALJPXRGOJHRH-UHFFFAOYSA-N	119.189	0.043	0	40	ACAB	
O=C(O)c1[nH]cnc1Br	84252101	ZXRQVGDOHXOSPK-UHFFFAOYSA-N	190.984	0.870	0	40	ACAB	
COc1cnc(N2CCOCC2)nc1	95629371	QVYZHKXNVUVQMM-UHFFFAOYSA-N	195.222	0.322	0	40	ACAB	
CCS(=O)(=O)[C@@H](C)[C@H](N)C1CC1	96524855	GSHQCQRMKTXRHS-XPUUQOCRSA-N	191.296	0.547	0	40	ACAB	
Cc1nc2cc(C)[nH]c(=O)n2n1	104232288	BLKLKVONQDFOTO-UHFFFAOYSA-N	164.168	0.034	0	40	ACAB	
CC[C@@H](NN)c1ccncc1	104562277	ZXYGKACNOSLUAV-MRVPVSSYSA-N	151.213	0.996	0	40	ACAB	
C1CNC[C@]2(C1)CCN2[C@H]1CCOC1	107736609	TYPUUIFKFVUDQK-QWRGUYRKSA-N	196.294	0.603	0	40	ACAB	
N[C@@H]1Nc2ccccc2C1=O	140048291	ZIOFTLXRFSWDAJ-MRVPVSSYSA-N	148.165	0.580	0	40	ACAB	
C[C@H]1C[C@H](O)C1	165194005	BIAAEVYMOVFZDJ-SYDPRGILSA-N	86.134	0.777	0	40	ACAB	
C1CNC[C@@H]2CC[C@@H](C1)O2	218676538	RZVBYFINFVLGEA-SFYZADRCSA-N	141.214	0.917	0	40	ACAB	
CC(=O)N1[C@@H](C)[C@H](C)N[C@H](C)[C@@H]1C	225620006	VSXCRGOTCLUJJF-KZVJFYERSA-N	184.283	0.992	0	40	ACAB	
O=C(O)C12C3C4C1C1C2C3C41CF	238681612	MRPTXFXWSKSPHE-UHFFFAOYSA-N	180.178	0.779	0	40	ACAB	
CC[C@]1(C)C[C@]12NC(=O)NC2=O	256051588	JTULRJNSOWQMND-HTQZYQBOSA-N	168.196	0.385	0	40	ACAB	
Cn1ncc2c1C[C@H](C(N)=O)CC2	306441208	IUMRRXRDMYBAAT-ZCFIWIBFSA-N	179.223	0.010	0	40	ACAB	
C[C@@H]1COCCC12CNC2	575440867	RVCZOTOVCFEDMR-SSDOTTSWSA-N	141.214	0.632	0	40	ACAB	
COC1CN(c2ncnc(C)c2C)C1	618254177	MAWOEUPBSIDGQN-UHFFFAOYSA-N	193.250	0.928	0	40	ACAB	
CC(=O)Nc1nc(CON)cs1	1713189	AZZGVDYNIZLPTI-UHFFFAOYSA-N	187.224	0.492	0	40	ACAB	
c1ccc(-c2cnn3nnnc3n2)cc1	3957332	AAQCEQKLOPOEPG-UHFFFAOYSA-N	198.189	0.581	0	40	ACAB	aggregator
O=C(O)c1nnn(-c2ccccc2)n1	5033532	YFIIOEOZTVRRDK-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
C[C@H]1NC(=O)O[C@@H]1C	6031814	DXRZFYKVFKAPCE-QWWZWVQMSA-N	115.132	0.503	0	40	ACAB	in-vitro
NC[C@@H]1CN(c2ccccc2)C(=O)O1	11920027	QQJDFBSOHQQLGC-SECBINFHSA-N	192.218	0.971	0	40	ACAB	
C[C@H]1CN(C(N)=O)C[C@@H](C)S1	12403007	XHYWYTPNTHEWKQ-OLQVQODUSA-N	174.269	0.891	0	40	ACAB	
CC(C)Cn1nnnc1S	12504939	QRBOTQCENRLUTD-UHFFFAOYSA-N	158.230	0.618	0	40	ACAB	
CN(C)C(=O)[C@]1(C)CCCN1	19686128	VJKOMMCXPDPPMS-QMMMGPOBSA-N	156.229	0.217	0	40	ACAB	
O=C(O)CNCc1cccc(F)c1	19787681	FYGJHZLHWJYEAC-UHFFFAOYSA-N	183.182	1.000	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCN(c2ccncc2)C1	20357879	UVWRUARFQZMWHP-QMMMGPOBSA-N	192.218	0.993	0	40	ACAB	
O=Cc1cnns1	20443605	JJIHENIPUIXQDM-UHFFFAOYSA-N	114.129	0.351	0	40	ACAB	in-vitro
Cc1nc(CCN)n(C)c1C	20445512	VKXVFSUYQSAZPI-UHFFFAOYSA-N	153.229	0.538	0	40	ACAB	
COC(=O)[C@@H](N)[C@H](C)OC(C)(C)C	25720531	FJJWGZOCZQHVEO-BQBZGAKWSA-N	189.255	0.690	0	40	ACAB	
CCc1c(CN(C)C)n[nH]c1N	26511477	CWMLGHPNTRQRSQ-UHFFFAOYSA-N	168.244	0.616	0	40	ACAB	
Cc1[nH]ncc1CCN	26546381	NZLLAVSRRSARAL-UHFFFAOYSA-N	125.175	0.219	0	40	ACAB	
C[C@@H]1C[C@@H](O)CN1C	34134466	CIOLSWLKRIJZQO-PHDIDXHHSA-N	115.176	0.071	0	40	ACAB	
C=CC(=O)N1CCC(=O)CC1	34412878	XUZOTORSRZQIJN-UHFFFAOYSA-N	153.181	0.364	0	40	ACAB	
OCc1nnc(-c2ccco2)o1	36761566	QMAXZKCDVAAHJA-UHFFFAOYSA-N	166.136	0.822	0	40	ACAB	
CNC[C@@H]1C[C@H]1C	36947803	VMVQWPJUETYXCM-RITPCOANSA-N	99.177	0.862	0	40	ACAB	
CC(C)[C@]1(C)NCCNC1=O	45951755	GZTPVWYPLLMHET-QMMMGPOBSA-N	156.229	0.121	0	40	ACAB	
Nc1ccnc(N)c1Cl	71255998	LMXQZFLWOADSEQ-UHFFFAOYSA-N	143.577	0.899	0	40	ACAB	
c1ncc([C@@H]2CCNCCO2)cn1	82871353	NJNAGFVOOHECHL-VIFPVBQESA-N	179.223	0.528	0	40	ACAB	
C1CN[C@@H]2CCO[C@H]2C1	83267373	GZJVTAUEKSQLNO-RQJHMYQMSA-N	127.187	0.527	0	40	ACAB	
C[C@@]1(CO)CNC[C@@H]1C(F)(F)F	83294615	LVUQMXDIDLPOLD-WDSKDSINSA-N	183.173	0.767	0	40	ACAB	
CC(C)[C@@]1(C(=O)O)CCNC1	84326497	HFZIHWZPKFWIBA-MRVPVSSYSA-N	157.213	0.707	0	40	ACAB	
c1csc(N2C[C@H]3CNC[C@@H]3C2)n1	88287399	NHVKJXZNCUGPOF-HTQZYQBOSA-N	195.291	0.799	0	40	ACAB	
NCc1cnc(C(F)(F)F)nc1N	91696091	FVOPNTGTHPIXDT-UHFFFAOYSA-N	192.144	0.536	0	40	ACAB	
CNCc1cccc(F)n1	95642660	VVXUXVDPMPUNCM-UHFFFAOYSA-N	140.161	0.940	0	40	ACAB	
Nc1ccc2c(c1)OC[C@@H](CO)O2	95704940	YRUJRJMYUXXUSF-SSDOTTSWSA-N	181.191	0.401	0	40	ACAB	
CC[C@](Cl)(C(C)=O)S(C)(=O)=O	96518414	GYCRVQYMONTQTA-ZCFIWIBFSA-N	198.671	0.965	0	40	ACAB	
COC(=O)c1cc[n+]([O-])c(C)c1	96544534	SEFRVFKXDRPVPX-UHFFFAOYSA-N	167.164	0.415	0	40	ACAB	
NC[C@H]1C[C@H]2C=C[C@@H]1O2	104634378	OUUFJVPPPLAXOC-QYNIQEEDSA-N	125.171	0.289	0	40	ACAB	
O=C(O)[C@@]12COC[C@H]1C2	106067184	KXQPXWJVQITPAZ-XINAWCOVSA-N	128.127	0.108	0	40	ACAB	
CO[C@@H]1CC[C@@H](C(=O)O)C1	107157118	PJEAKWXFTMRJMA-PHDIDXHHSA-N	144.170	0.886	0	40	ACAB	
CC(C)(CN)[C@@H]1CCCC(=O)N1	107332655	PLPRNOJHKBMAFX-ZETCQYMHSA-N	170.256	0.640	0	40	ACAB	
O=c1cc(Cl)[nH]c(=O)n1C1CC1	160809398	PWFSZXGUGONTDI-UHFFFAOYSA-N	186.598	0.525	0	40	ACAB	
CC(=O)OC[C@@H](C)F	167655245	VTLLQHMQZGLKMY-SCSAIBSYSA-N	120.123	0.908	0	40	ACAB	
Cc1cc(N)ncc1[C@@H]1CNC(=O)C1	199782255	QXIGESXYAPAOOP-ZETCQYMHSA-N	191.234	0.576	0	40	ACAB	
OC[C@]12CCCN[C@@H]1C2	215122473	NCGFPSOATNGHCR-RNFRBKRXSA-N	127.187	0.121	0	40	ACAB	
CCc1[nH]nc(C(N)=O)c1F	238283078	AJLMSGYCHDIPPT-UHFFFAOYSA-N	157.148	0.210	0	40	ACAB	
C[C@@]12CC[C@@H](O)[C@@H](C1)C(=O)N2	242722861	XXHUIIKOCGONGK-ATRFCDNQSA-N	155.197	0.036	0	40	ACAB	
CO[C@H]1COCC[C@H]1C(=O)O	306382106	PAVZUFUFKUFYCJ-RITPCOANSA-N	160.169	0.123	0	40	ACAB	
NC(=O)N[C@@H](CO)c1ccc(F)cc1	336391383	JJWVICMWXWEBED-QMMMGPOBSA-N	198.197	0.527	0	40	ACAB	
Cn1nc(C=O)nc1Br	1987945375	GSEYQSDBKASTMR-UHFFFAOYSA-N	190.000	0.390	0	40	ACAB	
CC(C)(C)c1nc(N)nc(NN)n1	163128	VWXZEKSVHRDVED-UHFFFAOYSA-N	182.231	0.037	0	40	ACAB	
O=C(O)C1=CCC=C[C@H]1C(=O)O	1669166	XRCLQGMSELDJDX-RXMQYKEDSA-N	168.148	0.658	0	40	ACAB	
CC(C)(N)COCOCC(C)(C)N	1759097	HZXCCUQHJJOFRF-UHFFFAOYSA-N	190.287	0.452	0	40	ACAB	
O=C(O)c1cn2c(n1)SCC2	5941985	VFWWRDRRCANUPD-UHFFFAOYSA-N	170.193	0.687	0	40	ACAB	
CC1(C)OC(=N)C=C1NCCCO	6257460	OZSUICDPDJLTQM-UHFFFAOYSA-N	184.239	0.628	0	40	ACAB	
CCOC(CNC(=O)NC)OCC	13493659	LYSNINURKGPALG-UHFFFAOYSA-N	190.243	0.315	0	40	ACAB	
CCN/C=C/C(=O)OC	15975158	PMZZKLUKCIYOJP-SNAWJCMRSA-N	129.159	0.283	0	40	ACAB	
CC(C)(N)C(=O)NC[C@@H]1CCCO1	19672351	OCEKQQPTHJYYGJ-ZETCQYMHSA-N	186.255	0.019	0	40	ACAB	
CC(C)(C)C(=O)N1CCCNCC1	19679928	KAHFTSDJXTZGIK-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	in-vitro
CNc1ccc(N)nc1	20381664	WNNUIWOPXNLOIP-UHFFFAOYSA-N	123.159	0.706	0	40	ACAB	in-vitro
C[C@H]1CN2CCO[C@@]2(C)O1	25624011	AFRVEOQRRBJDRI-BQBZGAKWSA-N	143.186	0.411	0	40	ACAB	in-vitro
C=CC(=O)NCc1ccnc(C)n1	38037878	XNNQKYSETXDXBC-UHFFFAOYSA-N	177.207	0.587	0	40	ACAB	
CC(C)C[C@@](C)(N)CO	38124529	YEMAIZYKPDFKNU-SSDOTTSWSA-N	131.219	0.742	0	40	ACAB	in-vitro
CN1C(=O)C=C(Br)C1=O	38874858	UFUQBRMYERTCQH-UHFFFAOYSA-N	189.996	0.264	0	40	ACAB	in-vitro
CN(O)c1ncccn1	39052213	YSEXZDWVNMHZLT-UHFFFAOYSA-N	125.131	0.302	0	40	ACAB	
COC(=O)CCn1sccc1=O	39372225	YBWFJOGNQAGCGM-UHFFFAOYSA-N	187.220	0.473	0	40	ACAB	
CON(C)C(=O)c1ccnc(F)c1	41039471	XGSPKFDDCSLJQT-UHFFFAOYSA-N	184.170	0.854	0	40	ACAB	
CNC(=O)CN1C[C@H](C)C[C@@H](C)C1	41363034	OQDNVVQCKWELKM-RKDXNWHRSA-N	184.283	0.710	0	40	ACAB	
Nc1cnc2c(c1)CC(=O)N2	44712801	RZSFQRRKJVNHDK-UHFFFAOYSA-N	149.153	0.158	0	40	ACAB	in-vitro
O=C([C@@H]1CCCN1)C(F)(F)F	59799539	RADLWLGXRWWBBG-BYPYZUCNSA-N	167.130	0.870	0	40	ACAB	
COC1CC(CO)C1	59865330	XIICKNMLKKNTGN-UHFFFAOYSA-N	116.160	0.404	0	40	ACAB	
CN(C)C(=O)[C@H](CN)c1ccccc1	61610966	JVBUGQVYMKHASD-SNVBAGLBSA-N	192.262	0.817	0	40	ACAB	in-vitro
C[C@](O)(CNC(=O)C1CC1)C1CC1	62021548	ZSMWYHWGGMVVMP-JTQLQIEISA-N	183.251	0.674	0	40	ACAB	
CC(=O)N1CCC[C@](C)(C(=O)O)C1	62868249	XKRIIUMSTPLLOI-VIFPVBQESA-N	185.223	0.720	0	40	ACAB	
CC(C)Oc1cnc(CN)cn1	70581521	KMBYPOQMHIVTQY-UHFFFAOYSA-N	167.212	0.723	0	40	ACAB	
FC1CC2(CNC2)C1	71373324	RCAFANHNHZOIQN-UHFFFAOYSA-N	115.151	0.708	0	40	ACAB	
C[C@H](N)c1cc(O)ccc1CO	71614717	QPJQCDIYLLXZGG-LURJTMIESA-N	167.208	0.904	0	40	ACAB	
CC(=O)NCC(=O)C(C)(C)C	72206834	AHGFYSGHLCNODL-UHFFFAOYSA-N	157.213	0.738	0	40	ACAB	
O=C(O)C1=Cc2cccn2C1=O	75545592	NACXWNHAXKEPAX-UHFFFAOYSA-N	163.132	0.610	0	40	ACAB	
CN[C@@H]1CCCCN(C)C1	76575692	UFELCDQAZUDZSM-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
CC(C)[S@](N)=O	80864299	LFILDSDQMSCNBV-LURJTMIESA-N	107.178	0.017	0	40	ACAB	in-vitro
Cc1ncc2c(n1)CC[C@@H](C(=O)O)C2	82046499	BBFOISKFAREOEF-SSDOTTSWSA-N	192.218	0.975	0	40	ACAB	
Nc1cccc(Cc2nnn[nH]2)c1	82529341	SUZKMPLUUBZTSJ-UHFFFAOYSA-N	175.195	0.373	0	40	ACAB	in-vitro
Cc1nn(C)c(C)c1[C@H]1COCCN1	82914825	COPZBDLYLMQFFO-SECBINFHSA-N	195.266	0.698	0	40	ACAB	in-vitro
CN1CCN(C2(CN)CCC2)CC1	86474906	STSCNUTZJNXCSA-UHFFFAOYSA-N	183.299	0.115	0	40	ACAB	
O=C1NCCC=C1Cl	90661862	MDCPVYOIYISUFL-UHFFFAOYSA-N	131.562	0.629	0	40	ACAB	in-vitro
CCOC(=O)c1cnc(OC)nc1	91692551	CRULQYUDMRQBRL-UHFFFAOYSA-N	182.179	0.662	0	40	ACAB	
c1n[nH]cc1CNCc1cn[nH]c1	96032724	KTDRBTGDYJZMNB-UHFFFAOYSA-N	177.211	0.423	0	40	ACAB	
CS(=O)(=O)CC1(CN)CCC1	96532044	QDZUWUUVMDRQAZ-UHFFFAOYSA-N	177.269	0.160	0	40	ACAB	
Oc1cncc(F)c1C1OCCO1	98181694	NVJYQBUINGOTSI-UHFFFAOYSA-N	185.154	0.972	0	40	ACAB	
O=C1NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	100042412	RIVOBMOBWMOLDJ-AXMZGBSTSA-N	165.192	0.305	0	40	ACAB	
O=C(O)[C@H](F)C1CCNCC1	107257673	QAIAGJYPQQYENU-ZCFIWIBFSA-N	161.176	0.409	0	40	ACAB	
C1NC[C@H]2C[C@@H]3CCN3[C@H]12	147131713	UHXHEZZUORBPBE-GJMOJQLCSA-N	138.214	0.052	0	40	ACAB	
CN1C(=O)CCCC[C@H]1C(=O)O	217696879	APZXHDHHTVJUDF-LURJTMIESA-N	171.196	0.472	0	40	ACAB	
CC(C)[C@@H](F)C(=N)N	257198191	VPUPSEODGLWGIA-SCSAIBSYSA-N	118.155	0.916	0	40	ACAB	
N[C@@H]1CC[C@H]2OCCO[C@@H]2C1	307183080	OYBLNJLLNFLKQY-BWZBUEFSSA-N	157.213	0.282	0	40	ACAB	
CN1CC[C@@H](NC(C)(C)C)C1=O	585148635	WUEOLGVEYNAGKI-SSDOTTSWSA-N	170.256	0.605	0	40	ACAB	
CCn1nnnc1-c1ccc(N)cn1	685938387	QMSONLSGOQJUAB-UHFFFAOYSA-N	190.210	0.337	0	40	ACAB	
NC(=O)c1cc2ccccc2oc1=O	50477	XMQOBGDXGQSRID-UHFFFAOYSA-N	189.170	0.892	0	40	ACAB	biogenic
Nc1nccc[n+]1Cc1ccccc1	392299	HSRVNTXNHCVCEG-UHFFFAOYSA-O	186.238	1.000	0	40	ACAB	
O=S1(=O)CC(Cl)(Cl)C1	1575060	XOGKESLEKUJQHQ-UHFFFAOYSA-N	175.036	0.589	0	40	ACAB	
CNc1nc(NC)nc(N(C)C)n1	1708611	SXPIROLPYODZEU-UHFFFAOYSA-N	182.231	0.021	0	40	ACAB	
CC(C)(C)c1n[nH]nc1C=O	4632962	YEUBNLKRGXJMCU-UHFFFAOYSA-N	153.185	0.915	0	40	ACAB	
CCCCNc1nc(=O)c(C)n[nH]1	8739227	HDIYUTCTIYWUIA-UHFFFAOYSA-N	182.227	0.685	0	40	ACAB	
CCn1ccnc1N1CCNCC1	11920169	FNDOFBMZGIXLJV-UHFFFAOYSA-N	180.255	0.313	0	40	ACAB	
Cc1cc(N)c2c(c1)CNC(=O)CO2	12446738	YVEJUMIMICICPH-UHFFFAOYSA-N	192.218	0.586	0	40	ACAB	
NC(=O)c1cc(N)c(F)cc1F	12997571	BBICQXXBTGJUEZ-UHFFFAOYSA-N	172.134	0.646	0	40	ACAB	in-vitro
O=c1c2ccccc2ncn1CCO	14684764	OCFIUNGSKQZESJ-UHFFFAOYSA-N	190.202	0.389	0	40	ACAB	biogenic
C1CNC[C@@H]2CC[C@H](C1)O2	17892740	RZVBYFINFVLGEA-YUMQZZPRSA-N	141.214	0.917	0	40	ACAB	
NC[C@@H]1C[C@@H]2CCC[C@@H]2O1	18425307	IGFFNPSUQAREPD-FXQIFTODSA-N	141.214	0.903	0	40	ACAB	
OCCc1cc([C@H]2CCNC2)ncn1	19686854	IWLGWJYZEJKLHD-QMMMGPOBSA-N	193.250	0.088	0	40	ACAB	
N=c1ccn(O)cc1	31623102	SJQWWHFNDOUAGY-UHFFFAOYSA-N	110.116	0.205	0	40	ACAB	
COC(=O)[C@H](C)C1CCNCC1	33487600	LCIWBZVLPYHUCC-SSDOTTSWSA-N	171.240	0.795	0	40	ACAB	
CNC[C@H]1C[C@H]1C	36947801	VMVQWPJUETYXCM-PHDIDXHHSA-N	99.177	0.862	0	40	ACAB	
CN1CCC2(CCN(C)C2)C1	39269249	FJZPDROUHBITDP-UHFFFAOYSA-N	154.257	0.644	0	40	ACAB	
c1cnc(O[C@H]2CCCNC2)cn1	40434803	FSYMLPKETODCMJ-QMMMGPOBSA-N	179.223	0.607	0	40	ACAB	
Nc1c(Cl)ncnc1-n1ccnc1	40447843	KOHVFKGNGGRICG-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
O=C(O)Cc1nc(C2CC2)no1	40928899	STVYYRUFFPEKFH-UHFFFAOYSA-N	168.152	0.574	0	40	ACAB	
NCc1cc2c([nH]c1=O)CCCC2	43404603	XQNXXQGHSDDDQO-UHFFFAOYSA-N	178.235	0.712	0	40	ACAB	
O[C@H]1CCc2ncncc2C1	43464331	FPTUMBPKMQEZOF-ZETCQYMHSA-N	150.181	0.326	0	40	ACAB	
CCC[C@@H](CN)C(=O)O	44396311	SPVZHUGRMDRKAC-YFKPBYRVSA-N	131.175	0.446	0	40	ACAB	in-vitro
N[C@H]1CCN(c2ncccn2)C1	45949429	JHXYAXSRWKFHEG-ZETCQYMHSA-N	164.212	0.014	0	40	ACAB	in-vitro
C[C@H](Cn1ccnc1)NC(=O)C1CC1	58136286	IODHNKNLZFHJMG-MRVPVSSYSA-N	193.250	0.798	0	40	ACAB	
Cc1cnc(O[C@H]2CCNC2)nc1	63049269	XCUAPUBHCOQCCV-QMMMGPOBSA-N	179.223	0.526	0	40	ACAB	
O=C1Cc2cccc(O)c2N1	66338874	JHVZKSRFHWHETG-UHFFFAOYSA-N	149.149	0.887	0	40	ACAB	
Cc1c(CO)cc(C(=O)O)cc1CO	68591213	TUVLEKCXFRQTBI-UHFFFAOYSA-N	196.202	0.678	0	40	ACAB	
CCOC(=O)C(=O)C(C#N)=CN(C)C	71788929	NYQIQMRBHIKESF-UHFFFAOYSA-N	196.206	0.088	0	40	ACAB	
C[C@H]1CC(N)C[C@H](C)N1C	72206936	AEQIISCRAPOKNR-BQBZGAKWSA-N	142.246	0.816	0	40	ACAB	
CC(=O)N1CCC=C(C(=O)O)C1	72226978	BCHPGDNNEKCTGN-UHFFFAOYSA-N	169.180	0.250	0	40	ACAB	
Nc1cncnc1-n1cccn1	74341739	APCFQHNKENASGG-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	in-vitro
COC(=O)C1=CCC[C@@H](N)C1	79669820	SNAMLVMZWIPMEV-SSDOTTSWSA-N	155.197	0.597	0	40	ACAB	
C[C@@H]1C[C@H](N)CS1	82411685	DEBGAXRZVZMWSF-UHNVWZDZSA-N	117.217	0.839	0	40	ACAB	
C[C@@]1(C(F)(F)F)CNC[C@@H]1C(=O)O	83294601	AKAMISPZMDFNEG-INEUFUBQSA-N	197.156	0.859	0	40	ACAB	
Nc1cnccc1F	90411772	SKXRCTJSNWLGSO-UHFFFAOYSA-N	112.107	0.803	0	40	ACAB	
NC[C@H]1C[C@@H]1CN1CCC(O)CC1	96509446	IOEVXPUGKSHJNR-RKDXNWHRSA-N	184.283	0.038	0	40	ACAB	
OCC[C@H](O)C1CCCC1	96527206	KSOLCPHFBWGDNX-QMMMGPOBSA-N	144.214	0.920	0	40	ACAB	
O=C1OC[C@@H]2[C@@H]3C=C[C@H](O3)[C@H]12	100023330	KIAQKKYOUVIGII-JRTVQGFMSA-N	152.149	0.113	0	40	ACAB	
CCO[C@@H]1C[C@H](N)[C@]12CCCO2	102134790	VXTSEPDCQOGHJA-DJLDLDEBSA-N	171.240	0.672	0	40	ACAB	in-vitro
COC(=O)[C@H]1CNCC12CCCC2	129795248	BEYVSPBULLUVHL-MRVPVSSYSA-N	183.251	0.939	0	40	ACAB	
COC(=O)N1C[C@@H]2C[C@H]3CCN3[C@@H]2C1	257197830	KHHHFVVBIGALHF-DJLDLDEBSA-N	196.250	0.531	0	40	ACAB	
COC1CN(Cc2ccncc2)C1	334726588	FKNDOARCGJOOMY-UHFFFAOYSA-N	178.235	0.912	0	40	ACAB	
N=C(N)[C@@H]1CCc2c[nH]nc2C1	575424479	LRTLSTQKOFDMPE-RXMQYKEDSA-N	164.212	0.451	0	40	ACAB	
N[C@@H]1CC[C@@H](C(=O)O)CC1(F)F	953109299	ZAQYIVOJAUMNQH-RFZPGFLSSA-N	179.166	0.834	0	40	ACAB	
CC[C@H](CO)NC(=O)c1ccncc1	1470205	OEGABZGNRSXQBU-SECBINFHSA-N	194.234	0.582	0	40	ACAB	
COC(=O)[C@H]1C[C@]1(Cl)OC	1571542	DUXBZAFTZOOLAN-XINAWCOVSA-N	164.588	0.761	0	40	ACAB	
CCn1cc(N)c(C(=O)NC(C)C)n1	2538903	JMWALZLIWDKKDW-UHFFFAOYSA-N	196.254	0.623	0	40	ACAB	
COC(=O)c1ccoc1CN	2582813	VVDCGFAGWLPKAT-UHFFFAOYSA-N	155.153	0.525	0	40	ACAB	
CC1=C(C(=O)O)C(=O)OC1(C)C	4023386	WDBWMWDAYBDTOO-UHFFFAOYSA-N	170.164	0.723	0	40	ACAB	biogenic,in-vitro
C[C@@H]1CCC[C@H]2OC(=O)[C@@H](C(N)=O)[C@H]12	4990965	GTXBTFSAUWIGKI-WCTZXXKLSA-N	197.234	0.450	0	40	ACAB	
CCC(CC)(CO)C(=O)O	5460098	NGNICDYIWUGSEY-UHFFFAOYSA-N	146.186	0.870	0	40	ACAB	
CNCCCCCC(=O)O	5535450	XRUDAAKPTLVBMB-UHFFFAOYSA-N	145.202	0.851	0	40	ACAB	
CO[C@]1(C)CCC(=O)O1	6482136	UFWOAJCTIVFURG-LURJTMIESA-N	130.143	0.686	0	40	ACAB	
CCNCCC(=O)O	13357318	YZPJYHCJKCSXBS-UHFFFAOYSA-N	117.148	0.071	0	40	ACAB	in-vitro
Nc1cnc2cccnn12	15020289	OZKLSNMZRDYQAI-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
NC(=S)Cc1cccnc1	19387861	VSBVYPLNYOJQEV-UHFFFAOYSA-N	152.222	0.910	0	40	ACAB	
Cc1ccnc2nc(CN)[nH]c12	26460077	OTAAMTMDSBAENY-UHFFFAOYSA-N	162.196	0.725	0	40	ACAB	
CSC(=O)N1CCN(C)CC1	31638056	UTUARDKINWECTA-UHFFFAOYSA-N	174.269	0.717	0	40	ACAB	
NC[C@H]1CCCC[C@H]1CN	32182265	BDYVWDMHYNGVGE-OCAPTIKFSA-N	142.246	0.710	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H](C)CCN1	34027392	GHBNOCBWSUHAAA-SFYZADRCSA-N	171.240	0.938	0	40	ACAB	in-vitro
O=c1cccc2n1CCC2	34108244	BTHUPYAKEGMDNR-UHFFFAOYSA-N	135.166	0.795	0	40	ACAB	
NC(=O)Cc1ccc[nH]1	34405481	NHNHWBFFDARHFO-UHFFFAOYSA-N	124.143	0.043	0	40	ACAB	
CCN1CCC[C@@H]1CNC(=O)C1CC1	40025510	MUJKYIZJLVMOBA-SNVBAGLBSA-N	196.294	0.997	0	40	ACAB	
CCNC[C@@H]1CCCN(C)C1	44534702	CJYCRZBDCCADAM-VIFPVBQESA-N	156.273	0.938	0	40	ACAB	
c1nncn1CCCN1CCOCC1	45958456	OFUMBEXLMTZQFN-UHFFFAOYSA-N	196.254	0.000	0	40	ACAB	
Cc1c(C(=O)O)nnn1C(C)C	50215238	FCMMOQOTJHPFAH-UHFFFAOYSA-N	169.184	0.866	0	40	ACAB	in-vitro
C[C@@H]1CC[C@H](O)CN1	72231380	UAZCJMVDJHUBIA-RITPCOANSA-N	115.176	0.119	0	40	ACAB	in-vitro
CC(C)(C)C(=O)N[C@@H]1CNC(=O)C1	75158246	PZZAJENZDFXJMU-LURJTMIESA-N	184.239	0.037	0	40	ACAB	
Nc1cnccc1CC(=O)O	81991146	ZJNSNLGAFDATPK-UHFFFAOYSA-N	152.153	0.291	0	40	ACAB	
Cn1ncc(N)c1C(=O)OCC1CC1	83745353	JSJIMYVMERJTGB-UHFFFAOYSA-N	195.222	0.569	0	40	ACAB	
O=C(C1CCC1)N1C[C@@H]2CNC[C@@H]2C1	83824275	KOMCFJWJRTXMFO-AOOOYVTPSA-N	194.278	0.464	0	40	ACAB	
Cc1nc(CN)n2c1CCCC2	83963060	AANVJZLNGGGLGZ-UHFFFAOYSA-N	165.240	0.987	0	40	ACAB	
O[C@H](c1cccnc1)c1ncc[nH]1	87340011	YEKRKXXHKDRMHD-MRVPVSSYSA-N	175.191	0.886	0	40	ACAB	in-vitro
CCN1CCC[C@H](ON)C1	95218369	SYZPTVNMZNHKHU-ZETCQYMHSA-N	144.218	0.361	0	40	ACAB	in-vitro
OCc1nc(F)ccc1F	96102741	WOBXRWKRLGBSIP-UHFFFAOYSA-N	145.108	0.852	0	40	ACAB	in-vitro
OC[C@H]1N[C@H]2CC[C@H]1C2	101176524	CKGOIZORGVFPFX-LYFYHCNISA-N	127.187	0.119	0	40	ACAB	in-vitro
CN1C[C@@H](CN)C(F)(F)C1	197615361	WXZDQIZHBPLQRK-RXMQYKEDSA-N	150.172	0.142	0	40	ACAB	
N[C@@H]1CC12CC(C(=O)O)C2	219175286	WTPDBZJGYPLFJD-KPPVHYKDSA-N	141.170	0.198	0	40	ACAB	
c1c(C2CC2)nnn1[C@H]1CCNC1	231565348	CDMVQRUGJHHERZ-QMMMGPOBSA-N	178.239	0.690	0	40	ACAB	
C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@H]1CO	242687815	UWOQHJOWIRJPKS-GJMOJQLCSA-N	192.280	0.438	0	40	ACAB	
C/C=C/COC(=O)CO[N+](=O)[O-]	1617964	IBIDBNNQYWLDDG-NSCUHMNNSA-N	175.140	0.314	0	40	ACAB	
CCC[C@H](CC(=O)O)[C@H](N)C(=O)O	1631042	SJDAMSWTMYTHNO-VDTYLAMSSA-N	189.211	0.289	0	40	ACAB	
O=C(NCCO)c1ccccc1O	1688947	NCPLWPQEVIBZKJ-UHFFFAOYSA-N	181.191	0.114	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1C[C@@H]1OC(C)=O	1709892	UWYCEOHZDOYNHX-RQJHMYQMSA-N	172.180	0.501	0	40	ACAB	in-vitro
CNCc1c(Cl)cnn1C	2534197	VGAVKZICXWWONA-UHFFFAOYSA-N	159.620	0.793	0	40	ACAB	
N[C@@H](c1ccccc1)c1nn[nH]n1	9339794	BVBOWMSUTQPATP-ZETCQYMHSA-N	175.195	0.248	0	40	ACAB	in-vitro
C/C(C(=O)O)=C(/C)C(=O)O	13525413	CGBYBGVMDAPUIH-ONEGZZNKSA-N	144.126	0.492	0	40	ACAB	
O=C(O)[C@@H]1CC(=O)N(c2ccon2)C1	16124635	HHOOJYZDFJWSTI-RXMQYKEDSA-N	196.162	0.112	0	40	ACAB	
CN[C@H]1OC2(CCOCC2)CS1	20589603	SNXCQLJJXSZIQW-ZETCQYMHSA-N	189.280	0.802	0	40	ACAB	
O[C@@H]1CNC[C@H]1C1CCC1	23901242	NQKCGRRUROQNKH-JGVFFNPUSA-N	141.214	0.367	0	40	ACAB	
Nc1ccc2ncn(CC(=O)O)c2c1	26507088	AERQCYQYYLKABY-UHFFFAOYSA-N	191.190	0.703	0	40	ACAB	
CN1C(=O)[C@@H](N)CCc2ccccc21	34188484	RMKCDKXXFTYREG-VIFPVBQESA-N	190.246	0.923	0	40	ACAB	in-vitro
CCCN[C@H](C)C(=O)OCC	37459326	CYMZOMZDCGFPGW-SSDOTTSWSA-N	159.229	0.938	0	40	ACAB	
NC(=O)CNC(=O)c1ccc(F)cc1	37485839	BZHIDAQHGPDUGS-UHFFFAOYSA-N	196.181	0.041	0	40	ACAB	
N[C@@H]1Cc2cccnc2C1	39050097	FEBSOMPLLSUUSE-SSDOTTSWSA-N	134.182	0.508	0	40	ACAB	
CC(C)[C@H]1CC[C@]1(N)C(=O)O	39057987	HNRQBBKTHMRMKN-HTRCEHHLSA-N	157.213	0.835	0	40	ACAB	
CCOC(=O)[C@H](CC(=O)O)C(C)=O	39429032	IEMQIKPUEXYLRF-ZCFIWIBFSA-N	188.179	0.229	0	40	ACAB	in-vitro
CN[C@H]1COC[C@H]1N1CCCC1	40447848	PRWDZAOFJLOZAC-DTWKUNHWSA-N	170.256	0.069	0	40	ACAB	
OC[C@@H]1CCCN1Cc1cnccn1	50116714	JRUPIQVSNCORNQ-JTQLQIEISA-N	193.250	0.433	0	40	ACAB	
C[C@](N)(COC1CCC1)C(=O)O	50521510	XTCPKDPUHFKMGZ-QMMMGPOBSA-N	173.212	0.358	0	40	ACAB	biogenic
O=C(NC1CCNCC1)N1CCCC1	53993775	XAUMPCCNXVLTRO-UHFFFAOYSA-N	197.282	0.544	0	40	ACAB	
O=C(O)c1cnn(Cn2cccn2)c1	62701693	JVDQDXACRWLLGV-UHFFFAOYSA-N	192.178	0.284	0	40	ACAB	
OC1CCN(c2ncc(F)cn2)CC1	72203017	AKSSRPFRLMFAOV-UHFFFAOYSA-N	197.213	0.577	0	40	ACAB	
Nc1ncccc1[C@@H]1CCCN1C=O	72212405	MUOQCVDVLBTQFO-VIFPVBQESA-N	191.234	0.957	0	40	ACAB	
C[C@@H]1CNC[C@H](C(F)(F)F)O1	75767003	BPVZRPRBZRIGRK-RFZPGFLSSA-N	169.146	0.926	0	40	ACAB	in-vitro
COC(OC)c1nncn1C	82238046	QUYKASYCFRAQRX-UHFFFAOYSA-N	157.173	0.107	0	40	ACAB	
NCCn1nncc1-c1ccccc1	82636113	OVHIXCHBFOBLJY-UHFFFAOYSA-N	188.234	0.904	0	40	ACAB	in-vitro
C[C@@H](OC1CNC1)C(F)(F)F	85422060	SODVEOFMHDTURM-SCSAIBSYSA-N	169.146	0.926	0	40	ACAB	in-vitro
N[C@@H]1CCC12CC2	88189559	MHLQMZGIWAMUHR-RXMQYKEDSA-N	97.161	0.888	0	40	ACAB	
NNc1nc(F)c(F)cc1F	90610054	ATANSMRLEKOJCL-UHFFFAOYSA-N	163.102	0.785	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2C[C@@H]3[C@@H](C2=O)[C@@H]31	100411720	YUOZAHBGIJALKD-YJRYQGEOSA-N	152.149	0.152	0	40	ACAB	
CCN[C@@H]1CN2CCC[C@H]1C2	101724970	DSITXTNCURRQFP-DTWKUNHWSA-N	154.257	0.690	0	40	ACAB	
Cc1cnc(C2CNC2)nc1	116977680	XBBPFAVAVRGIPB-UHFFFAOYSA-N	149.197	0.472	0	40	ACAB	
O=c1[nH]nnn1-c1c(F)cccc1F	117601937	MROSZSOVXNQIFT-UHFFFAOYSA-N	198.132	0.234	0	40	ACAB	
Nc1cncc(N2CC[C@@H](O)C2)c1	122307417	BRLMFRJYTCQRGA-SECBINFHSA-N	179.223	0.235	0	40	ACAB	
C=Cc1nccnc1N	145104320	NAPRUFWHHKKWSM-UHFFFAOYSA-N	121.143	0.702	0	40	ACAB	
Cc1noc(CN2CCCC2)n1	204226516	VZWBKWNSDVFCPC-UHFFFAOYSA-N	167.212	0.974	0	40	ACAB	
CCOC(=O)CC(=O)C[C@@H](C)O	238254857	NAIPECNNHCELIY-ZCFIWIBFSA-N	174.196	0.280	0	40	ACAB	
Cc1cnn([C@@H]2CC[C@H]2O)c1	585299014	ZXFGXAJENLKSEZ-HTQZYQBOSA-N	152.197	0.887	0	40	ACAB	
COC1CN(c2nncs2)C1	618256481	RYUIIZIGVQCTAN-UHFFFAOYSA-N	171.225	0.373	0	40	ACAB	
Cc1cncn2c(C)nnc12	1571367	PGKIAPKTVDHXSM-UHFFFAOYSA-N	148.169	0.741	0	40	ACAB	
CNC(=O)c1cc(N)cc(C(=O)O)c1	1995089	SIIWAVHOCVSSKA-UHFFFAOYSA-N	194.190	0.327	0	40	ACAB	
CC(=O)O[C@@H](C)C(=O)N(C)C	2041789	REUPEIPRASIZOF-YFKPBYRVSA-N	159.185	0.026	0	40	ACAB	
CNc1cc(F)nc(N)n1	2565663	PMLJTZUESILOKD-UHFFFAOYSA-N	142.137	0.240	0	40	ACAB	
C[C@@H]1C[C@H](O)[C@@H](C)N(C)C1	2570293	FYSXYJLZTKYTDU-PRJMDXOYSA-N	143.230	0.707	0	40	ACAB	
CCNC(=S)N1CCN(C)CC1	4546185	IKFGASOKNGAZHX-UHFFFAOYSA-N	187.312	0.128	0	40	ACAB	
O=C1OCc2ccccc2[C@@H]1O	4963693	DCLANZFOLYMUPC-QMMMGPOBSA-N	164.160	0.777	0	40	ACAB	
CCOC(=O)Cc1ccc[n+]([O-])c1	5325713	LBKIAGGBAQMCHT-UHFFFAOYSA-N	181.191	0.426	0	40	ACAB	
Cn1c(=S)[nH]c2c(ncn2C)c1=O	5626188	UOJNIANRORLHJT-UHFFFAOYSA-N	196.235	0.330	0	40	ACAB	biogenic
CC[C@H](C)NC(=O)C(=O)NC(C)C	9994551	AKMMTZPEPPBTRD-ZETCQYMHSA-N	186.255	0.426	0	40	ACAB	
CC(C)CC(=O)N[C@@H]1CCCNC1	19404959	YWIVFIVWFMBSQW-SECBINFHSA-N	184.283	0.901	0	40	ACAB	
CCOCCO[C@H](C)C(=O)O	19437807	QMBSJPZHUJCMJU-ZCFIWIBFSA-N	162.185	0.513	0	40	ACAB	in-vitro
CO[C@H](C(=O)O)C(C)C	19513078	CRNWYNSIQHMCOB-YFKPBYRVSA-N	132.159	0.742	0	40	ACAB	in-vitro
CC(C)CN1CCO[C@H](CO)C1	21951445	HQDJQJVJHWSKDS-VIFPVBQESA-N	173.256	0.336	0	40	ACAB	in-vitro
CCN1CCCC[C@@H](N)C1	34615865	DODHTIZNAOJSHI-MRVPVSSYSA-N	142.246	0.820	0	40	ACAB	
NC[C@@H](N)c1cccnc1	35677025	CTKJUTDXTONKIW-SSDOTTSWSA-N	137.186	0.040	0	40	ACAB	
Cc1occc(=O)c1OCC(=O)O	36274432	ISXPTVSFDRDTPI-UHFFFAOYSA-N	184.147	0.412	0	40	ACAB	
C[C@@H]1CN[C@H](C)[C@@H](C)O1	39220053	MJGLVABJZDPYDJ-FSDSQADBSA-N	129.203	0.772	0	40	ACAB	in-vitro
N[C@@H](CCO)C1CCCC1	44233923	PBBDEJVQHJRNTA-QMMMGPOBSA-N	143.230	0.886	0	40	ACAB	
CCN1CCN(C2CCNCC2)C1=O	49454943	CHSCZFMVNPZRFT-UHFFFAOYSA-N	197.282	0.496	0	40	ACAB	in-vitro
N[C@H]1CCOc2c(F)cccc2[C@H]1O	62567964	SBZXBOKIPOOYQS-DTWKUNHWSA-N	197.209	0.969	0	40	ACAB	
O=CNc1cccc(NC=O)n1	62701875	SAXTZMGRTZKLBT-UHFFFAOYSA-N	165.152	0.218	0	40	ACAB	
COc1cccc(CNN)n1	69637501	PYVHDXUUINFGGA-UHFFFAOYSA-N	153.185	0.054	0	40	ACAB	
CN[C@@H](C(=O)O)c1ccncc1	70453174	ONXRSZJWGWLLKO-SSDOTTSWSA-N	166.180	0.427	0	40	ACAB	
CN1CCC[C@H]2CNCC[C@H]21	83268609	KAWCNZLKKVCXSN-DTWKUNHWSA-N	154.257	0.690	0	40	ACAB	in-vitro
COc1ccc(OC)c(CN)n1	83270679	OOLQPZSNUXUIGK-UHFFFAOYSA-N	168.196	0.558	0	40	ACAB	
CCN(CC(=O)O)[C@@H]1CCN(C)C1	83318521	JUOVTQCEUCMNFM-MRVPVSSYSA-N	186.255	0.097	0	40	ACAB	
CCOC(=O)c1ccnc(NC)c1N	84095316	IBSIATHAKHVOBG-UHFFFAOYSA-N	195.222	0.882	0	40	ACAB	
CCc1nnc2n1CCC[C@H]2C(=O)O	84356956	LWMDMDLVJPUPNE-ZCFIWIBFSA-N	195.222	0.803	0	40	ACAB	
COC[C@@H]1CC[C@H]1N	87935291	NSUHDXDXMDDKGW-NTSWFWBYSA-N	115.176	0.370	0	40	ACAB	in-vitro
CCN1CCC[C@@H](ON)C1	95218371	SYZPTVNMZNHKHU-SSDOTTSWSA-N	144.218	0.361	0	40	ACAB	in-vitro
O[C@@H]1CCC12COC2	95831345	ZBULFKRXPLCLNR-RXMQYKEDSA-N	114.144	0.158	0	40	ACAB	
CO[C@@H](C)CNC1CCN(C)CC1	96528798	CJWKDZVBPJRIDD-VIFPVBQESA-N	186.299	0.705	0	40	ACAB	
Cn1cc(C2CCNCC2)nn1	96862442	AXKQYQWJBZMUGS-UHFFFAOYSA-N	166.228	0.282	0	40	ACAB	
CO[C@H]1OCCCC1=O	98213710	IMOSSTUONLFKKL-LURJTMIESA-N	130.143	0.338	0	40	ACAB	
CC(C)n1cnc(C(=O)O)c1N	107331659	ZPLWEMMRBUJLPU-UHFFFAOYSA-N	169.184	0.744	0	40	ACAB	
C[C@]1(C(=O)O)CC[C@H](N)C1	107454958	SPEYRPPFKLWNOK-FSPLSTOPSA-N	143.186	0.589	0	40	ACAB	
CNC(=O)c1cc(F)ccc1CN	116371405	DVOHZSVOEPGUCR-UHFFFAOYSA-N	182.198	0.644	0	40	ACAB	
Cc1cnn(CC2CNC2)c1	213675793	GUCZMFCJHCURSF-UHFFFAOYSA-N	151.213	0.411	0	40	ACAB	
NC12CCC(CO)(C1)C2	238610103	PLIMLQDDYGGJIR-UHFFFAOYSA-N	127.187	0.250	0	40	ACAB	
CC(C)n1ncc(C=O)c1N	252489504	JSBHWFIKHJTGPQ-UHFFFAOYSA-N	153.185	0.859	0	40	ACAB	
O[C@H]1CC[C@@H]1NC1CC1	575538384	QVCWGVTWULWYDO-BQBZGAKWSA-N	127.187	0.262	0	40	ACAB	
OC[C@@H]1CCCC[C@@H]1O	1436125	OHWMJHMSUDKMGL-BQBZGAKWSA-N	130.187	0.530	0	40	ACAB	in-vitro
CC[C@H]1CCC[C@]1(N)C(=O)O	1665153	VFTCZGKOTNJNAW-POYBYMJQSA-N	157.213	0.979	0	40	ACAB	
CN(CCO)C[C@@H](O)c1ccccc1	2617493	DTYODHRLIDBIOC-LLVKDONJSA-N	195.262	0.644	0	40	ACAB	
CC(=O)Nc1ccncc1C(=O)O	3163078	RXWQRLWVSNNJDZ-UHFFFAOYSA-N	180.163	0.738	0	40	ACAB	
N[C@H]1c2ccsc2C(=O)[C@@H]1O	3594157	QBYRVKQYQIOGJB-CRCLSJGQSA-N	169.205	0.305	0	40	ACAB	
CCOC(=O)/C=C/[C@@H]1O[C@@H]1C	4729795	SLYGAZAJIHMCNT-ZVCMNORXSA-N	156.181	0.893	0	40	ACAB	
O=C(C1CCC1)N1CCOCC1	13466613	PNAUTTGUBWLOMQ-UHFFFAOYSA-N	169.224	0.645	0	40	ACAB	
CN1CCC(NCCC(=O)O)CC1	20528858	RTMGYBJQLQUCJF-UHFFFAOYSA-N	186.255	0.145	0	40	ACAB	
C[C@H]1NCCc2ccnnc21	20973650	WTVVFHQCZSJJQS-ZCFIWIBFSA-N	149.197	0.683	0	40	ACAB	
CCNC(=O)CCC1(C)OCCO1	22059079	DKACZMIEVYSEIP-UHFFFAOYSA-N	187.239	0.666	0	40	ACAB	in-vitro
C1CN2[C@@H]3CC[C@@H](C3)[C@@H]2CN1	22921696	FXDOBDLENLQBBY-YIZRAAEISA-N	152.241	0.443	0	40	ACAB	
CC(C)N(CCN)C1CC1	23810739	OHVBKCDWGYTWFH-UHFFFAOYSA-N	142.246	0.818	0	40	ACAB	in-vitro
CCOC(=O)N1CC[C@H](N)C1	34119444	AYRKWHRVFHIRPI-LURJTMIESA-N	158.201	0.176	0	40	ACAB	in-vitro
N[C@@H]1CCOc2ccccc2[C@H]1O	34519115	YRMMRFYPKHSIDT-PSASIEDQSA-N	179.219	0.830	0	40	ACAB	
CCOC(=O)c1nn(C)cc1C(=O)O	35655568	AZTXIGAYTZEAJR-UHFFFAOYSA-N	198.178	0.295	0	40	ACAB	
CCOCCN1CCCNCC1	36946352	OJAIXSSHAFZQKW-UHFFFAOYSA-N	172.272	0.318	0	40	ACAB	
CCC(CC)(NC)C(=O)O	37180761	RVXDHLISLIJDHO-UHFFFAOYSA-N	145.202	0.849	0	40	ACAB	in-vitro
COC(=O)COc1ccccc1CN	37490437	VBWGACGQUZAWFM-UHFFFAOYSA-N	195.218	0.697	0	40	ACAB	
N[C@H](CCc1ccncc1)C(=O)O	37662940	WHCQVPISOOTNON-MRVPVSSYSA-N	180.207	0.426	0	40	ACAB	
COCCCOC1CCNCC1	37747448	ITYSLFBEYUSSLQ-UHFFFAOYSA-N	173.256	0.792	0	40	ACAB	in-vitro
O=Cc1nnnn1-c1ccccc1	39279151	JMPVYNJKWJGXEY-UHFFFAOYSA-N	174.163	0.475	0	40	ACAB	
O=CC(=O)c1cccc(O)c1	39338681	BFHONQWJUMCAKI-UHFFFAOYSA-N	150.133	0.774	0	40	ACAB	
C1CO[C@H](c2nc(C3CC3)no2)CN1	43705226	FKOUQXXDJZVJFE-ZETCQYMHSA-N	195.222	0.608	0	40	ACAB	
COCCO[C@@H]1CCC[C@H]1O	44222541	DQOUFWPLWPEPLL-HTQZYQBOSA-N	160.213	0.563	0	40	ACAB	
CCC(=O)NC[C@@H]1CCN(C2CC2)C1	48366139	HBVYPYWNGFSULQ-VIFPVBQESA-N	196.294	0.997	0	40	ACAB	
CC[C@@H](C)[C@H](C)S(N)(=O)=O	50350581	HDAFKWZTMKJDTA-RITPCOANSA-N	165.258	0.710	0	40	ACAB	in-vitro
OCc1nccn1CC(F)(F)F	57218513	WPMIPIPCGHAJNZ-UHFFFAOYSA-N	180.129	0.938	0	40	ACAB	in-vitro
Cc1cnc2n1C[C@H](N)CC2	70626520	ZIRKZQMHBYDQLA-SSDOTTSWSA-N	151.213	0.465	0	40	ACAB	
COc1cnc2c(=O)cc[nH]c2c1	71256133	MAXNVVCSSXOOGI-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	
C[C@H]1CNC(=O)N1C	77260000	UIYPGDYKWVLEDA-BYPYZUCNSA-N	114.148	0.030	0	40	ACAB	
COC1CCC2(CC1)NC(=O)NC2=O	81991306	UXORSOFXUKJTFE-UHFFFAOYSA-N	198.222	0.154	0	40	ACAB	
NCc1nccc(-c2cccnc2)n1	83276641	XDJOKECLRXZMCF-UHFFFAOYSA-N	186.218	0.997	0	40	ACAB	
Nc1ncc2c(n1)CC[C@@H](C(=O)O)C2	84249264	RRIUEYSRNRECET-RXMQYKEDSA-N	193.206	0.248	0	40	ACAB	
Nc1ccc2c(c1)CNC(=O)N2	84325011	FVCPNPIBDUQHQJ-UHFFFAOYSA-N	163.180	0.904	0	40	ACAB	
OC[C@@H]1CCO[C@H]1C1CC1	86250921	AVQKYVFFDUOAQN-YUMQZZPRSA-N	142.198	0.794	0	40	ACAB	
c1nc(-c2nnn[nH]2)cs1	87588656	XABGVTAOFFFFQT-UHFFFAOYSA-N	153.170	0.323	0	40	ACAB	
O=c1cc[nH]c(OC(F)F)c1	91362289	VYLOASWLEVJLKI-UHFFFAOYSA-N	161.107	0.976	0	40	ACAB	
CCOC(=O)Cc1cc(C)ncn1	95708101	SBEGGJQPFKWVPY-UHFFFAOYSA-N	180.207	0.891	0	40	ACAB	
CO[C@@H]1[C@@H](N)C1(C)C	96509581	CNRNYTDDDOKUOC-RFZPGFLSSA-N	115.176	0.369	0	40	ACAB	
COC(=O)c1cnc(C(=O)OC)nc1	98073050	BBRSRYSYHOLQRT-UHFFFAOYSA-N	196.162	0.050	0	40	ACAB	
OC[C@@H]1C[C@H]1[C@@H]1CCOC1	224649065	JUDJYAKENOLQAP-CSMHCCOUSA-N	142.198	0.651	0	40	ACAB	
O[C@@H]1CCCN(c2ccnnc2)C1	225734834	NCIMGPGEOYNXJI-SECBINFHSA-N	179.223	0.438	0	40	ACAB	
OC1CCC(NCCF)CC1	306998038	ARTSFXMGYOPYLP-UHFFFAOYSA-N	161.220	0.849	0	40	ACAB	
O=C(N[C@@H]1CC[C@@H]1O)C1CCOCC1	585297987	NOFIMTBXPGEHNZ-BDAKNGLRSA-N	199.250	0.053	0	40	ACAB	
c1cc2nc(N3CCC3)ccn2n1	1888857072	GNJNGRQLJXSTIX-UHFFFAOYSA-N	174.207	0.939	0	40	ACAB	
NC(=S)Nc1nccs1	1677729	LOCOYCNSPKQNRY-UHFFFAOYSA-N	159.239	0.799	0	40	ACAB	
CS[C@H]1OC(C)(C)OC1=O	4958302	PGAQFJZRGLYUSX-RXMQYKEDSA-N	162.210	0.985	0	40	ACAB	
C[C@H]1CN(N=O)C[C@@H](C)N1C	6031203	MPIROZKBCRIFBH-KNVOCYPGSA-N	157.217	0.692	0	40	ACAB	
Cc1c(O)nc2sccn2c1=O	8647994	PCHZWZUJRLKDKO-UHFFFAOYSA-N	182.204	0.770	0	40	ACAB	
CC(C)(C)C(=O)NCCO	11639063	ADTGZIJRMJKELC-UHFFFAOYSA-N	145.202	0.141	0	40	ACAB	in-vitro
CCCCNC(=O)[C@H]1CCCN1	19410613	RLBYLDGJTSPAEL-MRVPVSSYSA-N	170.256	0.655	0	40	ACAB	
NCCC(=O)N1CCCCCC1	22221006	WADIBBBJYAFYCT-UHFFFAOYSA-N	170.256	0.738	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H]1C(=O)NC[C@@H]1CCCO1	33019445	LHIPENYIQJIJCF-VGMNWLOBSA-N	183.251	0.938	0	40	ACAB	
CN(C)CNC(=S)S	33898075	DLRDJBGQSKHUTE-UHFFFAOYSA-N	150.272	0.310	0	40	ACAB	
COC(=O)/C=C/CCCCO	34596409	HTRKKPSHFJVHIR-GQCTYLIASA-N	158.197	0.878	0	40	ACAB	
COCc1cccc(C(N)=O)c1	37388334	NBWVEWXIOUFNKD-UHFFFAOYSA-N	165.192	0.932	0	40	ACAB	
CCN(C(C)=O)[C@@H]1CCCNC1	37470174	ZLLOCWUTHBPPHJ-SECBINFHSA-N	170.256	0.607	0	40	ACAB	
CCC[C@@](C)(CO)NC	38120956	PQSNQNXHWVPJKZ-ZETCQYMHSA-N	131.219	0.757	0	40	ACAB	
OCCc1ncccn1	39052620	YYIWCGLAEFPUFI-UHFFFAOYSA-N	124.143	0.011	0	40	ACAB	in-vitro
CONC(=O)c1ccccc1OC	40046951	OVIOIGAQYRSMJM-UHFFFAOYSA-N	181.191	0.986	0	40	ACAB	
COC(=O)CCO[C@H]1CCCNC1	42783058	KFOZOUKDSDGPJN-QMMMGPOBSA-N	187.239	0.318	0	40	ACAB	
NCC(F)(F)Cl	44249411	SAOIWALCPKHWQI-UHFFFAOYSA-N	115.510	0.777	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@@H]2[C@@H]1C(=O)OC	45027736	IRWZCJORYRHNJA-XAMCCFCMSA-N	198.218	0.605	0	40	ACAB	
Cc1cc(C)n(C[C@H]2CNCCO2)n1	62150960	OGQYGLMJTYQJDL-SNVBAGLBSA-N	195.266	0.488	0	40	ACAB	in-vitro
N[C@@]1(C(=O)O)C[C@@H]1c1ccco1	62713278	YCPRVMISNDOCQH-XRGYYRRGSA-N	167.164	0.549	0	40	ACAB	
N=CNc1scc2c1C(=O)NC2=O	71405436	WNEUBVSLGZACGP-UHFFFAOYSA-N	195.203	0.651	0	40	ACAB	
CC1(C)CCC[C@]1(N)C(=O)O	78675688	YNONXTJHHDSTPN-QMMMGPOBSA-N	157.213	0.979	0	40	ACAB	
c1ncc([C@@H]2CCNC2)cn1	79068855	FYXLWTLBUNGETM-SSDOTTSWSA-N	149.197	0.554	0	40	ACAB	
CN(CCO)CCC1CC1	83939869	ADMCJFJRUNOAON-UHFFFAOYSA-N	143.230	0.711	0	40	ACAB	
C[C@H](O)[C@H](C)N1CCC(CO)CC1	87137336	RUWDWAAZKKWFJH-IUCAKERBSA-N	187.283	0.460	0	40	ACAB	
COC(=O)[C@H]1C[C@H](O)[C@@H](F)C1	118834175	RCABWLOYEULSPO-SRQIZXRXSA-N	162.160	0.268	0	40	ACAB	
N[C@@H]1COC[C@H]1Nc1ccc(F)cc1	218677470	UYENJVOJVPZJNT-NXEZZACHSA-N	196.225	0.964	0	40	ACAB	
C[C@H]1CCC(=O)N1[C@H]1CCCNC1	256054678	XIEHMKKRXBQGCP-IUCAKERBSA-N	182.267	0.749	0	40	ACAB	
CN(c1cnccn1)[C@H]1CC[C@@H]1O	585298342	UJZHJDKIZZZYFF-YUMQZZPRSA-N	179.223	0.436	0	40	ACAB	
CCOC(=O)[C@]1(C)CC[C@@H](O)CO1	606302405	KSFWZGOQMPAEJR-APPZFPTMSA-N	188.223	0.480	0	40	ACAB	
COc1no[n+]([O-])c1-c1ccccc1	509848	ULWGHRHEJUUPSY-UHFFFAOYSA-N	192.174	0.984	0	40	ACAB	
COC(=O)C1=C(C)O[C@@H]2OCC[C@H]12	1590959	QIPGFWWHDRVADO-MUWHJKNJSA-N	184.191	0.826	0	40	ACAB	
NC(=O)[C@H]1CN1Cc1ccccc1	1646341	OBOFDUNTFQIVGD-PKEIRNPWSA-N	176.219	0.356	0	40	ACAB	
O=C1NC(=O)[C@H](c2cccc(F)c2)N1	1667938	TWBWZNDMRYTCAD-ZETCQYMHSA-N	194.165	0.706	0	40	ACAB	
CC(C)N(C)CCO	1677399	OFRNAQFDQREXMU-UHFFFAOYSA-N	117.192	0.319	0	40	ACAB	
O=C(O)[C@H](O)Cc1ccccn1	1681648	RAOAWTKYEHBLHT-SSDOTTSWSA-N	167.164	0.070	0	40	ACAB	in-vitro
Nc1nnnn1CCc1ccccc1	1712723	JPARUEJWUXBHAC-UHFFFAOYSA-N	189.222	0.498	0	40	ACAB	
COc1cccc[n+]1C	1719647	TWWQUFGDVHWLBQ-UHFFFAOYSA-N	124.163	0.520	0	40	ACAB	
CC(C)[C@H](O)[C@@H](C)N	1759070	QLKNFSOWJQLKLV-RITPCOANSA-N	117.192	0.351	0	40	ACAB	
CC1(C)CO[C@@H]1CO	2540702	RRGZEWCTGRLQTQ-RXMQYKEDSA-N	116.160	0.404	0	40	ACAB	
CC(C)[C@@H]1C[C@H](CO)NC1=O	4203200	MZARDIUTIFMTSJ-RQJHMYQMSA-N	157.213	0.139	0	40	ACAB	
O=C(O)CC[C@@H]1CCC(=O)O1	4411233	JZFPIISPMJRMLD-RXMQYKEDSA-N	158.153	0.557	0	40	ACAB	
COC(=O)O	5700932	CXHHBNMLPJOKQD-UHFFFAOYSA-N	76.051	0.311	0	40	ACAB	in-vitro
O=C1CCC(=O)N1c1nncs1	5877243	VNBJDBSMFMWICG-UHFFFAOYSA-N	183.192	0.192	0	40	ACAB	
C[C@@H]1CO[C@@H](C)O1	6031296	ROSFUFIOLRQOON-RFZPGFLSSA-N	102.133	0.768	0	40	ACAB	endogenous,in-man
Nc1cnnc(S)c1S	8616365	FUPZEXIPARLOFH-UHFFFAOYSA-N	159.239	0.636	0	40	ACAB	
CSc1nnc(C)c(O)n1	8716747	RJIJIPUHQPCXHM-UHFFFAOYSA-N	157.198	0.608	0	40	ACAB	in-vitro
CCNC(=O)C(=O)NC1CCCC1	8737284	AKMGHSASBUDBNF-UHFFFAOYSA-N	184.239	0.181	0	40	ACAB	
CC(=O)c1c(C)[nH]n2ccc[n+]12	16939682	HYZDZPQVZBSXSV-UHFFFAOYSA-O	164.188	0.364	0	40	ACAB	
Cc1cc2[nH]nc(N)c2c(=O)n1C	19945542	RPIFQGWYTXVDLU-UHFFFAOYSA-N	178.195	0.152	0	40	ACAB	
O=c1[nH]ncc2c1CCCC2	24624568	LHVFGQLBRNFHHS-UHFFFAOYSA-N	150.181	0.649	0	40	ACAB	
COc1cc(C)nc(N(C)C#N)n1	27532494	UQEHIWXZLOVDTL-UHFFFAOYSA-N	178.195	0.711	0	40	ACAB	
NCCOCCN1CCCCC1	32006666	WRDVFCGTKXQHPL-UHFFFAOYSA-N	172.272	0.448	0	40	ACAB	in-vitro
CC[C@H](O)CCN	34049563	RPOTYPSPQZVIJY-YFKPBYRVSA-N	103.165	0.106	0	40	ACAB	in-vitro
CN1C[C@@H]2CCC[C@H](C1)C2O	35567307	GTSORJFWHKEXQH-JVHMLUBASA-N	155.241	0.709	0	40	ACAB	
CC[C@@H](N)c1ncc[nH]1	36912368	IAADPEJYEZPFOT-RXMQYKEDSA-N	125.175	0.820	0	40	ACAB	in-vitro
O=C1CN[C@H](c2ccccc2)CO1	37263055	CMYHFJFAHHKICH-VIFPVBQESA-N	177.203	0.874	0	40	ACAB	
NCc1cc(F)ccc1N	39118535	YXHQROMOUZVGCF-UHFFFAOYSA-N	140.161	0.867	0	40	ACAB	
COC(=O)c1cc(N)c2nncn2c1	40449355	PGXXMIOAGOFNTP-UHFFFAOYSA-N	192.178	0.098	0	40	ACAB	
CN(C)c1ccnc(CO)c1	40864845	MUWKOLJQHBWLBI-UHFFFAOYSA-N	152.197	0.640	0	40	ACAB	
NCc1ccc(-c2nc[nH]n2)cc1	42040846	OSHIEGUUJIKTHR-UHFFFAOYSA-N	174.207	0.930	0	40	ACAB	
Nc1cccc2c1CCNC2=O	45353622	RTPKPVYTPRJRBY-UHFFFAOYSA-N	162.192	0.555	0	40	ACAB	in-vivo
CC1=C[C@H]2C(=O)NC=N[C@H]2S1	66323392	YTFKDBYDGNHOSM-FSPLSTOPSA-N	168.221	0.737	0	40	ACAB	
CCOC(=O)[C@H]1CC(C)(C)CN1	67172944	UBSFJGSRZYKALE-SSDOTTSWSA-N	171.240	0.938	0	40	ACAB	
c1cnn(CCN2CCCC2)c1	70162795	HDQRZIGPRFEDSH-UHFFFAOYSA-N	165.240	0.979	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@@H]1C(F)(F)F	70184935	PDWZJYCKCFENCX-DMTCNVIQSA-N	183.129	0.469	0	40	ACAB	
CN1CCc2cc(N)ccc2C1=O	71494624	FWPPPTIFLPLVOD-UHFFFAOYSA-N	176.219	0.897	0	40	ACAB	in-vitro
COC(=O)c1cnc(N)cc1C	72223075	PRFJNCHHLJFFSN-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
CC(=O)N(C[C@H]1CCCNC1)C1CC1	79438227	VPRPGWIKGZRCPX-JTQLQIEISA-N	196.294	0.997	0	40	ACAB	
CCNCCF	82143329	BLMCUQGCOQHGPB-UHFFFAOYSA-N	91.129	0.565	0	40	ACAB	
NCC1(OCCO)CCCC1	83401429	NYWDVHSNGNLDPL-UHFFFAOYSA-N	159.229	0.267	0	40	ACAB	
CC[C@@H]([C@@H](C)O)S(C)(=O)=O	96519512	LYLAROAOXNCCBF-RITPCOANSA-N	166.242	0.190	0	40	ACAB	
Nc1n[nH]c(-c2nccs2)n1	201391891	ZVYKPVOWVDRSFP-UHFFFAOYSA-N	167.197	0.510	0	40	ACAB	
CC(C)C(=O)N1C[C@H]2[C@@H](CN)[C@H]2C1	248147834	FNMHSIVIXGOQFM-AYMMMOKOSA-N	182.267	0.306	0	40	ACAB	
O=C(O)[C@@H](F)C1COC1	257813524	AGPSJNYCERYWHF-BYPYZUCNSA-N	134.106	0.056	0	40	ACAB	
Cc1nc(N(C)C)nc(N)c1N	1845463	DSALXPVMQZNZRN-UHFFFAOYSA-N	167.216	0.015	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CC[C@]1(C(=O)O)C2	3096639	KYQRDNYMKKJUTH-KCRUCZTKSA-N	184.191	0.962	0	40	ACAB	
C1CN[C@H]([C@H]2CCCO2)C1	3732390	YBVFSMCQBPGSSG-JGVFFNPUSA-N	141.214	0.917	0	40	ACAB	in-vitro
CC1=Nn2c(C)nnc2SC1	4293933	RHPUOPUXYYBHMN-UHFFFAOYSA-N	168.225	0.916	0	40	ACAB	
O=C1N[C@H](O)c2ccccc21	6117502	KAUMDYDNLPQESC-SSDOTTSWSA-N	149.149	0.421	0	40	ACAB	
CCC(=O)N1CCC(C(=O)OC)CC1	7260673	ISBATQDSBAOKMA-UHFFFAOYSA-N	199.250	0.808	0	40	ACAB	
O=C1C[C@@H]2C[C@@H]3O[C@@H]3[C@@H]2C1	8100902	DODKXOYMNRSIRA-CCXZUQQUSA-N	138.166	0.753	0	40	ACAB	
Cc1ccc(N2CCNCC2)nn1	11567975	VJRHTFKXROTZLL-UHFFFAOYSA-N	178.239	0.195	0	40	ACAB	in-vitro
CC(C)Oc1ccc(NN)nn1	11920603	FXKANDWBDARDBX-UHFFFAOYSA-N	168.200	0.549	0	40	ACAB	
O=C1CCC[C@@H]2[C@@H]3CNC[C@@H](C3)CN12	14722942	KWVYCGMBGRYVQH-KXUCPTDWSA-N	194.278	0.607	0	40	ACAB	biogenic
CC[C@H](O)CN1CCOCC1	20254966	UCBNFSNJAAJCJL-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	
CCCNC(=O)[C@@H](C)NC1CC1	20315323	JTDCNICFPDRFTN-SSDOTTSWSA-N	170.256	0.653	0	40	ACAB	
Cc1cnc(C=O)n1C	20443702	KXTVDKIRYKCHRB-UHFFFAOYSA-N	124.143	0.541	0	40	ACAB	in-vitro
C[C@H](NC1CC1)C(=O)O	21297233	DOGKAHAEQCHFHI-BYPYZUCNSA-N	129.159	0.212	0	40	ACAB	
N[C@@H](CCO)C(F)(F)F	21997889	IUHWBCZMCVRCST-VKHMYHEASA-N	143.108	0.258	0	40	ACAB	in-vitro
OCc1cnn2c1OCCC2	24565319	VJNZTRPIADPNDD-UHFFFAOYSA-N	154.169	0.158	0	40	ACAB	
NC(=O)[C@@H](N)c1cccc(Cl)c1	37460202	USLQKRUQWVTPSZ-ZETCQYMHSA-N	184.626	0.825	0	40	ACAB	
Cc1noc(C(=O)O)c1C=O	39062724	BFNONMTUKUIPNX-UHFFFAOYSA-N	155.109	0.494	0	40	ACAB	
O=C(O)[C@H]1CSCC1=O	39065838	UCUOSFKISUJSQS-VKHMYHEASA-N	146.167	0.003	0	40	ACAB	
CC(C)c1n[nH]c(CN)n1	41058547	FRHFXFXZSQDYBC-UHFFFAOYSA-N	140.190	0.387	0	40	ACAB	
OC[C@@]12CCCC[C@H]1CNC2	44076397	HKTBIXJIDRLJOD-IUCAKERBSA-N	155.241	0.759	0	40	ACAB	
O=C(O)/C=C/[C@H]1CCOC1	44201258	KMUGSVLWKSIBEG-IPWVHJGXSA-N	142.154	0.664	0	40	ACAB	
CNC(=O)c1conc1[C@@H](C)N	72208397	FEAJXOKUJQXUBF-SCSAIBSYSA-N	169.184	0.054	0	40	ACAB	
CC[C@@H](C)NC(=O)c1cc(N)nn1C	72338225	WYKMBGHAUIGVFI-ZCFIWIBFSA-N	196.254	0.531	0	40	ACAB	
Cn1ncc2c(N)ccnc21	84229521	OXNIAWBEIAVSBX-UHFFFAOYSA-N	148.169	0.551	0	40	ACAB	
CCNC[C@@H](C)N(C)C	95079707	QQAGUPBUHWNTOF-SSDOTTSWSA-N	130.235	0.546	0	40	ACAB	
O=C1CCC[C@H]2[C@@H]3CNC[C@H](C3)CN12	100069290	KWVYCGMBGRYVQH-GUBZILKMSA-N	194.278	0.607	0	40	ACAB	
Nc1csc(N2CC[C@@H](O)C2)n1	103694691	RDBKYHVSBNJNCM-RXMQYKEDSA-N	185.252	0.296	0	40	ACAB	
CC1(C)CC(=O)[C@@H]2O[C@H]21	104244614	DSMNTAYOVMLXSY-NTSWFWBYSA-N	126.155	0.753	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]1C(F)F	104721608	AQPYFAYLGMEWCD-HRFVKAFMSA-N	136.097	0.972	0	40	ACAB	
O=C1NCCC[C@@H]1Oc1ncccn1	209202815	PTVMJTXNVGLDHJ-ZETCQYMHSA-N	193.206	0.134	0	40	ACAB	
CC[C@@H](C)NC(=O)N/C=C/C(=O)O	222693684	VADHRMSNXPEQAX-BMMSZFGTSA-N	186.211	0.682	0	40	ACAB	
CC[C@H](C)NC(=O)N/C=C/C(=O)O	222693733	VADHRMSNXPEQAX-OVCGOVNKSA-N	186.211	0.682	0	40	ACAB	
COCCCN1CCN[C@@H]2CCC[C@@H]21	225715176	FLGLOTBNDQGMIQ-MNOVXSKESA-N	198.310	0.849	0	40	ACAB	
CCc1nn2c(c1C(=O)O)OCC2	225809421	QDFCXACFBWNXMM-UHFFFAOYSA-N	182.179	0.536	0	40	ACAB	
CCN(C)Cc1cc(N)n(C)n1	230508814	JPYOUSWSBWQTNL-UHFFFAOYSA-N	168.244	0.454	0	40	ACAB	
C[C@H]1Cn2nccc2O1	2088617646	QPMZKBMASBCPLJ-YFKPBYRVSA-N	124.143	0.664	0	40	ACAB	
COC(=O)CCN1C[C@@H]1C	1684947	SJBBVDWFSHQCSC-UUEFVBAFSA-N	143.186	0.254	0	40	ACAB	
C[C@H]1CCCC[C@H]1NC(=S)NN	3259269	FOHGZWSUKUQQKG-NKWVEPMBSA-N	187.312	0.903	0	40	ACAB	in-vitro
O=C1Cc2ccccc2CCN1	3632989	GYIYVTGAOWHWRI-UHFFFAOYSA-N	161.204	0.901	0	40	ACAB	in-vitro
Sc1nnc(S)c2[nH]cnc12	8614570	UMLMHCCZHVRYNV-UHFFFAOYSA-N	184.249	0.930	0	40	ACAB	
CNC(=O)C(=O)NCc1cccs1	8737381	LIHUEHMQOZYQSQ-UHFFFAOYSA-N	198.247	0.110	0	40	ACAB	
CC1=CS[C@H]2NC(=O)NC(=O)[C@H]12	11919405	FKIVEMWRSUTCIR-UJURSFKZSA-N	184.220	0.419	0	40	ACAB	
CN(C)c1ccc(N)c2nonc12	16957755	QWMVFHJTEJNBHE-UHFFFAOYSA-N	178.195	0.871	0	40	ACAB	
CC12CN3CCN(C1)CC(C)(C3)C2O	19366885	JNARJHDJLSPXGM-UHFFFAOYSA-N	196.294	0.005	0	40	ACAB	biogenic
CNc1nccnc1[C@@H]1CCCNC1	19686606	DPBOWKVWVZXFHH-MRVPVSSYSA-N	192.266	0.985	0	40	ACAB	
CN(C)c1nccnc1[C@H]1CCCN1	19686765	QELKDFKWEHQEEC-MRVPVSSYSA-N	192.266	0.967	0	40	ACAB	
COC(=O)[C@H](C(C)C)N(C)C	22123297	WCLAWMHDRSCPOK-ZETCQYMHSA-N	159.229	0.746	0	40	ACAB	
CNc1nc(N)c(C(=O)OC)s1	34925646	PYWSBDFRFXOTQN-UHFFFAOYSA-N	187.224	0.554	0	40	ACAB	
CCCC(=O)N1CC[C@H]2CNC[C@H]21	36236778	RKMYDWVHAYOGSO-DTWKUNHWSA-N	182.267	0.607	0	40	ACAB	
CCC[C@@H](N)CN1CCN(C)CC1	36873499	RWFZEKIOGKHFQF-SNVBAGLBSA-N	185.315	0.361	0	40	ACAB	
CN(C)C1(C(=O)O)CCCC1	37357867	NRMYFMNUISAWFR-UHFFFAOYSA-N	157.213	0.945	0	40	ACAB	in-vitro
CCc1ccc([C@H](N)C(N)=O)cc1	37460170	XJIATPIEFQSPMZ-VIFPVBQESA-N	178.235	0.734	0	40	ACAB	
C[C@@H]1CCC[C@@](N)(CO)C1	38124454	YTPOIYYEEUZISJ-SFYZADRCSA-N	143.230	0.886	0	40	ACAB	
CCNC[C@H]1CCCN(C)C1	44534704	CJYCRZBDCCADAM-SECBINFHSA-N	156.273	0.938	0	40	ACAB	
NS(=O)(=O)C1CCCCCC1	50350026	YEJJFGYKPOEVPJ-UHFFFAOYSA-N	177.269	0.998	0	40	ACAB	
CN1CC[C@@]2(CCCNC2)C1	59270594	BASGGIUQFOKXEP-SECBINFHSA-N	154.257	0.692	0	40	ACAB	in-vitro
COC[C@H](N)C(=O)OC(C)(C)C	60175167	JJFUNEGRIGWPFT-LURJTMIESA-N	175.228	0.302	0	40	ACAB	
CCC[C@@H](C)NC(=O)c1cc(N)n[nH]1	70646848	IEEQJCLJUDSIEI-ZCFIWIBFSA-N	196.254	0.910	0	40	ACAB	
CNCc1nnc(C2CC2)n1C	71790842	NNZAJHWGMAZTPB-UHFFFAOYSA-N	166.228	0.412	0	40	ACAB	in-vitro
Cc1ccc2c(c1)oc(=O)n2CCN	74402262	KTSLCFZORKOOIR-UHFFFAOYSA-N	192.218	0.862	0	40	ACAB	
CC(C)n1ncnc1C=O	75526856	TYWUNCWYXLHNNY-UHFFFAOYSA-N	139.158	0.672	0	40	ACAB	in-vitro
C1C[C@H]2COC[C@@H]2CN1	76571544	NTEWESQMWWIQDQ-BQBZGAKWSA-N	127.187	0.242	0	40	ACAB	
CCN(CCO)C[C@H]1CCN(C)C1	79405936	XLMFTXRLUWMIFP-JTQLQIEISA-N	186.299	0.252	0	40	ACAB	
CC[C@@H]1CN(C(=O)C2CC2)CC[C@H]1N	82164651	FQPREEGHKKSYCL-PSASIEDQSA-N	196.294	0.982	0	40	ACAB	in-vitro
CCNCC(C)(C)CO	82707759	NYKRAOGQZLDTTN-UHFFFAOYSA-N	131.219	0.614	0	40	ACAB	
Cn1ncc(N)c1C(=O)N1CCCC1	83745002	ZIOPELZNLOJHKY-UHFFFAOYSA-N	194.238	0.238	0	40	ACAB	
C[C@@H]1NCCC[C@@H]1N	84327107	VRSIHZAGCZQYOU-WDSKDSINSA-N	114.192	0.086	0	40	ACAB	
Oc1ccc(C2(O)COC2)cc1	95627023	BJAUHDWUFDAPOE-UHFFFAOYSA-N	166.176	0.610	0	40	ACAB	
CC[C@@H](C)N1CCOC2(CNC2)C1	96050994	DLKCZGZIXJFTFR-SECBINFHSA-N	184.283	0.459	0	40	ACAB	
Nc1ccn(CC(F)(F)F)c(=O)c1	98214000	BXVGEGBDMYNLKC-UHFFFAOYSA-N	192.140	0.993	0	40	ACAB	
CCCC1=NNC(=O)[C@H]1C	100020513	AKKJMDKYKXLXAJ-YFKPBYRVSA-N	140.186	0.908	0	40	ACAB	
O=C1C[C@@H](c2cccc(F)c2)C(=O)N1	101111768	HUFFTFLPALHYFP-QMMMGPOBSA-N	193.177	0.956	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2CNC[C@@H]2C1	101688983	FHIJCASAUMRSAS-WHUPJOBBSA-N	169.224	0.405	0	40	ACAB	
CN[C@H]1CCC[C@H]1N	104594573	NVCOVOPUIYCNSW-RITPCOANSA-N	114.192	0.086	0	40	ACAB	
O=C(O)[C@H]1[C@H]2CCOC[C@@H]21	106167104	ASUKEWRBGZOLAH-ZLUOBGJFSA-N	142.154	0.354	0	40	ACAB	
CC[C@@H]1C[C@H](OC)CN1	149351988	WMGQEVCVDFQTPL-RQJHMYQMSA-N	129.203	0.773	0	40	ACAB	
COC(=O)[C@H]1C[C@@]12CCCNC2	215527050	RHURTGINJXVCQQ-VXNVDRBHSA-N	169.224	0.549	0	40	ACAB	
C[C@H]1NCCCN(CCF)C1=O	218359732	DVCIZIMSVPADTB-SSDOTTSWSA-N	174.219	0.166	0	40	ACAB	
C[C@]12CCC(=O)[C@@H](C1)C(=O)N2	225796369	OHLJRKVSDZPKAZ-XRGYYRRGSA-N	153.181	0.244	0	40	ACAB	
COCCc1ncon1	230820302	SPWJPSDTJYXISS-UHFFFAOYSA-N	128.131	0.259	0	40	ACAB	
Nc1nc2ncnc(O)c2cc1Cl	253536269	MKPZFTKEEXOUIW-UHFFFAOYSA-N	196.597	0.966	0	40	ACAB	
CN1CCC(C(F)(F)CO)CC1	257888267	NBHUQJZRROTOLW-UHFFFAOYSA-N	179.210	0.956	0	40	ACAB	
CS(=O)(=O)C[C@@H]1CC[C@H](N)C1	306222190	QORPQQXDKYFQBJ-RQJHMYQMSA-N	177.269	0.158	0	40	ACAB	
NC(=O)[C@H]1CCCN1C1CCC1	307564592	BLADZAUJBOAIQV-MRVPVSSYSA-N	168.240	0.489	0	40	ACAB	
c1cc(-n2cncn2)nc(C2CC2)n1	1565521885	CXDDXFOUMBWKOQ-UHFFFAOYSA-N	187.206	0.935	0	40	ACAB	
O=C(CNc1ccccc1)N1CC1	1682669	JMYVPEIOUVXYOK-UHFFFAOYSA-N	176.219	0.941	0	40	ACAB	
CCOP(=O)(NN)OCC	1722425	ZTZCYATZMMZSHS-UHFFFAOYSA-N	168.133	0.631	0	40	ACAB	
C[C@@H](O)[C@H]1CCCC[C@@H]1O	2566228	MVYIQVQYQBTWRR-PRJMDXOYSA-N	144.214	0.918	0	40	ACAB	
O=C(O)c1cc(O)c(C(=O)O)c(O)c1	2574920	YNIWBQWSPPNHRN-UHFFFAOYSA-N	198.130	0.494	0	40	ACAB	
CC(=O)O[C@@H]1CCCC[C@H]1O	3851263	GCPZLJNKHNJVGF-HTQZYQBOSA-N	158.197	0.853	0	40	ACAB	
Cc1nnc(N[N+](=O)[O-])s1	4476324	VMFXWRQYHJBRSM-UHFFFAOYSA-N	160.158	0.450	0	40	ACAB	
CCN(CC)C(=O)[C@H]1CCCN1	4698815	LVUPFABYBLEEMH-MRVPVSSYSA-N	170.256	0.607	0	40	ACAB	in-vitro
CC(C)(CO)NC(=O)O	4748014	LQPSXAOUNBXKBM-UHFFFAOYSA-N	133.147	0.025	0	40	ACAB	
CC1CC(N)(C(=O)O)C1	13354833	KYEVJUNRHIMXRP-UHFFFAOYSA-N	129.159	0.198	0	40	ACAB	
CCc1c(C=O)cnn1C	19052191	YRWOSUKVLGMBES-UHFFFAOYSA-N	138.170	0.795	0	40	ACAB	
CCCCCS(=O)(=O)CC(=O)O	19482117	AMINWYUNUZBGNY-UHFFFAOYSA-N	194.252	0.676	0	40	ACAB	in-vitro
CC[C@@H](C)NCCC(N)=O	19736853	KWJYYZUWOIHOIE-ZCFIWIBFSA-N	144.218	0.250	0	40	ACAB	
NCCn1nnc(-c2ccccc2)n1	19817911	HXZXDHHCTBDKLO-UHFFFAOYSA-N	189.222	0.299	0	40	ACAB	
CCC(=O)Nc1nonc1N	20136145	YALYICRGDMPTBX-UHFFFAOYSA-N	156.145	0.000	0	40	ACAB	
NCc1ccccc1Cn1cncn1	20282989	PUQTWRVJAQDULB-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	in-vitro
CC1(C)CN[C@@H](CO)CS1	20380764	KOOCQTAKBNHSTB-LURJTMIESA-N	161.270	0.462	0	40	ACAB	
COC(=O)C1=C(C)OCC1	21997101	IAHJHKXRMKTCJK-UHFFFAOYSA-N	142.154	0.854	0	40	ACAB	
O=C(O)[C@@H]1NCCC1(F)F	36458630	AKYUQSFIIOIBHO-VKHMYHEASA-N	151.112	0.068	0	40	ACAB	in-vitro
Nc1nc(SC(F)F)n[nH]1	37037691	WEQSENNXWGUIAC-UHFFFAOYSA-N	166.156	0.702	0	40	ACAB	
CC(C)(O)CCCCO	38292361	LNFDWQCEHXSMLT-UHFFFAOYSA-N	132.203	0.920	0	40	ACAB	
COC(=O)C(C)(C)[C@@H](C)C(=O)O	38292689	XSLQBRAKHTYBDD-YFKPBYRVSA-N	174.196	0.906	0	40	ACAB	
Cc1noc([C@@H](C)O)n1	39068356	IZIZOMNWXFKESX-GSVOUGTGSA-N	128.131	0.431	0	40	ACAB	in-vitro
Cn1nnc(-c2ccccc2O)n1	39223431	KQCXXNIYQNTXDC-UHFFFAOYSA-N	176.179	0.583	0	40	ACAB	
CC(C)C(=O)N1CC[C@@H](N)C1	50228613	JZFPVNLLUFKXKC-SSDOTTSWSA-N	156.229	0.202	0	40	ACAB	in-vitro
O[C@@H]([C@H]1CCCNC1)C(F)(F)F	57219146	NKVGSTBMABUXRA-WDSKDSINSA-N	183.173	0.909	0	40	ACAB	in-vitro
CC(C)[C@@H](N)[C@]1(O)CCOC1	74341993	TVHKYDKRDQAZAT-SFYZADRCSA-N	159.229	0.121	0	40	ACAB	
COCCn1cccc1C(=O)OC	85346150	KUARQIVEAVSUJP-UHFFFAOYSA-N	183.207	0.921	0	40	ACAB	
c1nc(C2CC2)nc2c1CNC2	95705139	KVDYBBLXQWSVEN-UHFFFAOYSA-N	161.208	0.957	0	40	ACAB	
CCOC(=O)[C@H]1CCNC(=O)CC1	95883753	BHJUKJJFFYENMQ-SSDOTTSWSA-N	185.223	0.466	0	40	ACAB	in-vitro
C[C@@H]1NC(C)(C)COC1=O	96300543	ZBBCNJMMSOJLTH-YFKPBYRVSA-N	143.186	0.300	0	40	ACAB	in-vitro
CCc1noc([C@H]2CNC(=O)C2)n1	96530749	PRJANOYSCMDMES-RXMQYKEDSA-N	181.195	0.236	0	40	ACAB	
O=C1CC=C(CCO)O1	100010344	CPFWDKHAGLQDFF-UHFFFAOYSA-N	128.127	0.200	0	40	ACAB	
COc1ccc(C2=NNC(=O)C2)cc1	100022006	QOOURZOOVQWRCB-UHFFFAOYSA-N	190.202	0.919	0	40	ACAB	
CNC(=O)C1=CCCC1	104617740	MJHCBNPVMDFHJQ-UHFFFAOYSA-N	125.171	0.843	0	40	ACAB	
CC[C@@H]1OCC1=O	141181867	HNGLPBHYDHZTQD-YFKPBYRVSA-N	100.117	0.364	0	40	ACAB	
O=C1CCCC[C@H]2NCC[C@@H]2N1	205684913	CFQLBWYEOVMEMD-SFYZADRCSA-N	168.240	0.407	0	40	ACAB	
NC[C@H]1CCOCC1(F)F	213671599	FFVBVXMFKTZKBN-RXMQYKEDSA-N	151.156	0.617	0	40	ACAB	
O=CNc1cnn(C(F)(F)F)c1	217572337	HSEFWVQUOAIOKH-UHFFFAOYSA-N	179.101	0.928	0	40	ACAB	
O=C(O)C1=N[C@@H]2CCOC[C@H]2S1	238701739	LYGGIBPKYXRWAL-RFZPGFLSSA-N	187.220	0.374	0	40	ACAB	
CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1N	248321199	UIFFSCXLBNDAFP-RBXMUDONSA-N	183.251	0.923	0	40	ACAB	
Cc1cc(CN(C)[C@H]2CC[C@H]2O)on1	585298232	ROTZCQWQSATMNG-VHSXEESVSA-N	196.250	0.938	0	40	ACAB	
Cc1cc(C)n(C(N)=S)n1	92678	UUYLYTKDJRJZFC-UHFFFAOYSA-N	155.226	0.592	0	40	ACAB	
Nn1nnc(-c2ccccc2)n1	1564373	SAMZJHKVTAZLPV-UHFFFAOYSA-N	161.168	0.054	0	40	ACAB	
Nc1cccc(NC=O)c1	1566598	DRXLHYPPJRAJSL-UHFFFAOYSA-N	136.154	0.837	0	40	ACAB	
CNC[C@H]1CCCC[C@H]1NC	1866047	RUPZQOPHIWXFMJ-RKDXNWHRSA-N	156.273	0.984	0	40	ACAB	
Nc1ccc2c(c1)CC(=O)C2	2507571	VHXXOPUAASYZCC-UHFFFAOYSA-N	147.177	0.937	0	40	ACAB	in-vitro
CC1CCN(C=O)CC1	2582061	WCKITLGQGJSRBV-UHFFFAOYSA-N	127.187	0.875	0	40	ACAB	
NC(=O)/C=C/c1ccc2c(c1)OCO2	2735038	MUUVUPIRNSULQW-DUXPYHPUSA-N	191.186	0.914	0	40	ACAB	
N[C@H](C=C(Cl)Cl)C(=O)O	4521352	VESBKASINHSCET-UWTATZPHSA-N	169.995	0.717	0	40	ACAB	
NNC(=S)N[C@@H]1C=CCCC1	5373887	NYERIILAIOHSQK-ZCFIWIBFSA-N	171.269	0.433	0	40	ACAB	
OC[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1CO	8575894	IGHHPVIMEQGKNE-BZNPZCIMSA-N	154.209	0.409	0	40	ACAB	
C[C@](N)(CC(=O)O)C1CCC1	18677785	STXKRAFWGQCOAW-QMMMGPOBSA-N	157.213	0.979	0	40	ACAB	
CCN1CCN(CC[C@H](C)N)CC1	20429193	OHDAJXSUGHSZGO-JTQLQIEISA-N	185.315	0.361	0	40	ACAB	
C[C@H]1CNC[C@@H](CC(=O)O)C1	21986787	CZAGFABDQYANOX-RNFRBKRXSA-N	157.213	0.707	0	40	ACAB	
CCCNC(=O)NC(C)(C)C(=O)O	22218764	QVBKHFOBFVWKIN-UHFFFAOYSA-N	188.227	0.559	0	40	ACAB	in-vitro
CC[C@@H](O)CCN	34049564	RPOTYPSPQZVIJY-RXMQYKEDSA-N	103.165	0.106	0	40	ACAB	in-vitro
N[C@@H](C[C@@H]1CCCCO1)C(=O)O	36231074	XHRQGKXGXSRDQV-BQBZGAKWSA-N	173.212	0.358	0	40	ACAB	in-vitro
C=CC(=O)N1C[C@H](C)O[C@H](C)C1	36334086	GYPYYOVCPYITAQ-OCAPTIKFSA-N	169.224	0.808	0	40	ACAB	
C=CC(=O)N(C)CC(=O)N1CCCC1	37832739	WDXRAQMKVKLKHW-UHFFFAOYSA-N	196.250	0.253	0	40	ACAB	
O=C(O)[C@H]1CCN1C(=O)C(F)(F)F	38482257	WXLABTHHHSXWLD-GSVOUGTGSA-N	197.112	0.234	0	40	ACAB	
CC1(C)[C@H](N)C[C@H]1C(=O)O	39083118	HEVNTZPOSTVEDU-CRCLSJGQSA-N	143.186	0.444	0	40	ACAB	
CCOC(=O)N1C[C@@H]2CCN[C@H]2C1	39125852	SULDDMOQJXWUNO-YUMQZZPRSA-N	184.239	0.437	0	40	ACAB	
O=c1[nH]c(OCc2ccccc2)no1	39193210	PHCWDJBEVKIOGO-UHFFFAOYSA-N	192.174	0.942	0	40	ACAB	
OCCNC1CCC1	44480579	KYRHCYMKJGANFI-UHFFFAOYSA-N	115.176	0.121	0	40	ACAB	in-vitro
COc1nccc2c1NC(=O)C2	44713167	BVOVTTVDRGATMI-UHFFFAOYSA-N	164.164	0.585	0	40	ACAB	in-vitro
COC(=O)[C@H]1[C@H]2CC[C@H]2[C@@H]1C(=O)OC	45027734	IRWZCJORYRHNJA-YWIQKCBGSA-N	198.218	0.605	0	40	ACAB	
Nc1nnc(CC2CC2)o1	49729214	LDDPQJLKSWPWQE-UHFFFAOYSA-N	139.158	0.604	0	40	ACAB	in-vitro
FC(F)(F)[C@@H]1[C@H]2CN[C@H]21	57218854	VGYBNNPRLCXZNH-BXXZVTAOSA-N	137.104	0.767	0	40	ACAB	
O=C1CCCCN1[C@H]1CCNC1	70130389	PNOUDZLMWIXLQI-QMMMGPOBSA-N	168.240	0.361	0	40	ACAB	
C[C@H](CO)CC(C)(C)N	71790804	AAZVXDOYKPIBRI-LURJTMIESA-N	131.219	0.742	0	40	ACAB	in-vitro
COC(=O)[C@H]1C[C@@H](N)C1(C)C	72194302	VUSQBNNLIDLIBW-PHDIDXHHSA-N	157.213	0.533	0	40	ACAB	
Cn1cc(C=O)c(Cl)n1	74343274	OLVAYPUPZXSZFO-UHFFFAOYSA-N	144.561	0.886	0	40	ACAB	in-vitro
CC(=O)N1CCC[C@H]1CNC1CC1	79437467	TVHNNAVSFWINGD-JTQLQIEISA-N	182.267	0.749	0	40	ACAB	
CN(C)Cc1ccc(C(=O)O)[nH]1	82402062	CJBOTAUNNLDRCZ-UHFFFAOYSA-N	168.196	0.775	0	40	ACAB	
C[C@H](N)c1cc(O)n[nH]1	82411321	WIMQLASIBZZYEZ-VKHMYHEASA-N	127.147	0.135	0	40	ACAB	
Cc1nc2ccnn2cc1C(=O)O	82617823	PPBUAKHBHXCHJD-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
CC(C)(N)c1ccon1	82836025	NKFUPUJREUJDGV-UHFFFAOYSA-N	126.159	0.868	0	40	ACAB	
CC(C)[C@@H]1C[C@H](O)CCN1	83267863	BOGONQZBEUCYFM-SFYZADRCSA-N	143.230	0.755	0	40	ACAB	in-vitro
CNC1(C(=O)OC)CCC1	96299021	ULKQCHTVPMPZBP-UHFFFAOYSA-N	143.186	0.302	0	40	ACAB	
CO[C@H]1[C@@H](CO)C12CCOCC2	96509562	CWMQEWNAKBANOG-SFYZADRCSA-N	172.224	0.420	0	40	ACAB	
C[C@@H]1CCC(=O)CC1=O	104837814	BXDJIVKCVVTETR-RXMQYKEDSA-N	126.155	0.945	0	40	ACAB	in-vitro
O=C1NC[C@@H](O)c2cccn21	140820619	MTCVDNWGJYZOSK-ZCFIWIBFSA-N	152.153	0.093	0	40	ACAB	
CCc1noc(N2CCNCC2)n1	214868925	GSCUSSAHZUZVSF-UHFFFAOYSA-N	182.227	0.042	0	40	ACAB	
CN1C(=O)N/C(=C/c2ccoc2)C1=O	220997381	OCHCXKYPXUGEKW-QPJJXVBHSA-N	192.174	0.802	0	40	ACAB	
CCN1CCN[C@H]2CCC[C@@H]21	225718300	AHBRUACCXHPJDX-IUCAKERBSA-N	154.257	0.833	0	40	ACAB	
COC(=O)[C@@]12CC[C@H](CC(=O)N1)C2	225802467	YREWDFATJGPKHR-MUWHJKNJSA-N	183.207	0.218	0	40	ACAB	
CN1CC[C@@H]2C[C@H](N)C[C@@H]21	250595532	IPYGPURFOILEKU-CSMHCCOUSA-N	140.230	0.428	0	40	ACAB	
COC1CCN([C@H]2CC[C@@H]2O)CC1	306280140	HYOQPFWKDSJJHO-UWVGGRQHSA-N	185.267	0.621	0	40	ACAB	
F[C@H]1CO[C@]2(CCCNC2)C1	710681136	CZKSNVGRYAVOQY-HTQZYQBOSA-N	159.204	0.867	0	40	ACAB	
c1nnc(N2C[C@H]3COC[C@H]3C2)s1	1262694892	KEXRWVPMOOSXTE-KNVOCYPGSA-N	197.263	0.621	0	40	ACAB	
C[C@@]1(C(=O)O)C[C@@]1(C)C(=O)O	1037070	SLBKGBQKBVOZRI-BQBZGAKWSA-N	158.153	0.572	0	40	ACAB	
CC(=O)Oc1ncnc2c1cnn2C	1576829	UJSFCVIMPYDMSX-UHFFFAOYSA-N	192.178	0.289	0	40	ACAB	
O=C(O)c1cnccc1CO	2557976	UNIPOZULSQYNNR-UHFFFAOYSA-N	153.137	0.272	0	40	ACAB	
O=C(CO)Nc1ccc(O)cc1	11638728	AFOASBUSAJOWLT-UHFFFAOYSA-N	167.164	0.323	0	40	ACAB	
NCc1noc(CN2CCCCC2)n1	16944072	SAEBWYJHLUAZLA-UHFFFAOYSA-N	196.254	0.514	0	40	ACAB	
Oc1cc(=S)nc[nH]1	17302172	QXFVCKOCNCYDQD-UHFFFAOYSA-N	128.156	0.845	0	40	ACAB	
O=C(O)c1nc2ccc(Cl)nn2n1	35269928	FTZDILJQOJEYLX-UHFFFAOYSA-N	198.569	0.476	0	40	ACAB	
CCCOc1coc(CO)cc1=O	36139701	YBDOGBLJVCCXPL-UHFFFAOYSA-N	184.191	0.921	0	40	ACAB	
CC[C@@H](N)C(=O)OC(C)C	36827665	ZJIVVFUSMATLTN-ZCFIWIBFSA-N	145.202	0.675	0	40	ACAB	
Nc1ccc(=O)n(CC(F)(F)F)c1	37498396	FKNLEDPOPAAAIC-UHFFFAOYSA-N	192.140	0.993	0	40	ACAB	
COc1cnc(N)nc1C	39053761	CHFIUTHZJHXEKJ-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
Nc1cnc2ncncc2n1	39053769	YJYIDNNTUMEKSG-UHFFFAOYSA-N	147.141	0.002	0	40	ACAB	
CC(C)(C)[C@H]1CC(=O)N1	39647868	HNRJYXLAARIKIU-RXMQYKEDSA-N	127.187	0.921	0	40	ACAB	
CC1(C)COC[C@H](CN)O1	66054999	WNXXIZJLBHJTQN-LURJTMIESA-N	145.202	0.139	0	40	ACAB	
Cc1cc([C@@H](C)N)cnc1N	72222046	OFJYOPZFQVSQTD-ZCFIWIBFSA-N	151.213	0.992	0	40	ACAB	
CC(=O)NCc1cccnc1N(C)C	72280548	ZOSPERRSEVFQLS-UHFFFAOYSA-N	193.250	0.784	0	40	ACAB	
C1CO[C@@H]([C@@H]2CNCCO2)C1	74942003	CVLNFOCRCHIYQR-SFYZADRCSA-N	157.213	0.154	0	40	ACAB	in-vitro
Cn1cnc(C=O)c1Br	75578938	ILJUTSUIJWMWMY-UHFFFAOYSA-N	189.012	0.995	0	40	ACAB	
Nc1cccc(-n2ccnn2)c1	78876439	JEGAFPBDMIPBAI-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
c1cn([C@H]2CCCNC2)nn1	82049764	KGXBEJFERUBKKY-ZETCQYMHSA-N	152.201	0.203	0	40	ACAB	in-vitro
CO[C@@]1(CN)CCSC1	85099856	XLZKGXZHSKZMHI-ZCFIWIBFSA-N	147.243	0.467	0	40	ACAB	
COCCc1ccnc(N)c1	86528144	LPBXWILQXHWUDR-UHFFFAOYSA-N	152.197	0.853	0	40	ACAB	in-vitro
COC(=O)[C@@H]1NC[C@H]2[C@H]1C2(C)C	103722991	KCIDWDVSBWPHLH-RRKCRQDMSA-N	169.224	0.403	0	40	ACAB	
NC(=O)c1cnn(C(F)(F)F)c1	115198444	QEFVKVZVJPKJQZ-UHFFFAOYSA-N	179.101	0.458	0	40	ACAB	
CCOc1cc(C(=O)O)n(C)n1	145060642	MPSCVZHXHNGSFJ-UHFFFAOYSA-N	170.168	0.517	0	40	ACAB	
O=C(O)[C@H]1CNC[C@H](C(F)(F)F)C1	213036034	FYCAOBWFMRWJHV-RFZPGFLSSA-N	197.156	0.859	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@H]1[C@H](O)C2	242688155	VHNIZIZEEWIZLK-HSNKUXOKSA-N	170.208	0.566	0	40	ACAB	
O=C(N[C@@H]1CC[C@H]1O)c1cccnc1	335489123	VJYOGXJLZGWIRS-RKDXNWHRSA-N	192.218	0.335	0	40	ACAB	
C[C@H]1CN(CC2(O)CCC2)C[C@@H](C)N1	691315911	JWKRSMSMBFOLSE-AOOOYVTPSA-N	198.310	0.584	0	40	ACAB	
CCNC(=O)N[C@]12CCC[C@H]1CNC2	711356238	FXWWMOOCGOJDCS-WPRPVWTQSA-N	197.282	0.448	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2	1618172	RUOYCLYBCGDWPG-KVQBGUIXSA-N	154.165	0.686	0	40	ACAB	
N[C@@]1(C(=O)O)CC2CC1C2	1731942	TTXIONZBSAQHGU-QIYZCZBYSA-N	141.170	0.198	0	40	ACAB	
Cc1ccn(C[C@H](C)N)n1	2537936	ISXYLDXKTNOIBN-LURJTMIESA-N	139.202	0.539	0	40	ACAB	
C=CC(=O)OCCCCCO	5157541	INRQKLGGIVSJRR-UHFFFAOYSA-N	158.197	0.878	0	40	ACAB	in-vitro
CCOC(=O)Cc1cn(C)cn1	14516316	ZWILSHXSICOQDH-UHFFFAOYSA-N	168.196	0.526	0	40	ACAB	in-vitro
CN(C)CCOCC1CCNCC1	14631374	MRIMZRLAVWZIAX-UHFFFAOYSA-N	186.299	0.564	0	40	ACAB	
CC1N2CC3(C)CN1CC(C)(C2)C3O	19329231	SPVSQPATPYCEKH-UHFFFAOYSA-N	196.294	0.351	0	40	ACAB	
Cc1cc(O)cc(=O)n1CCN(C)C	23550040	WQVXYKGMAZPAIU-UHFFFAOYSA-N	196.250	0.424	0	40	ACAB	
CC(=O)[C@@H]1CCCNC1=O	34124576	IXDXEOGARZLRRH-LURJTMIESA-N	141.170	0.102	0	40	ACAB	
Cn1ccc(NC(N)=S)n1	37471691	HEVBYYYVYXQHSS-UHFFFAOYSA-N	156.214	0.076	0	40	ACAB	
NS(=O)(=O)c1cccc2c1OCC2	39054601	RMRBCZATYGOCTR-UHFFFAOYSA-N	199.231	0.269	0	40	ACAB	
CCn1nc(C)cc1CCN	39134154	RFVGVUYAVQYQOR-UHFFFAOYSA-N	153.229	0.713	0	40	ACAB	
CN[C@@H]1COC[C@@H]1N1CCCC1	40447845	PRWDZAOFJLOZAC-BDAKNGLRSA-N	170.256	0.069	0	40	ACAB	
O=C(c1ccoc1)N1CC(O)C1	62808558	WVGXMAGFNBCFGC-UHFFFAOYSA-N	167.164	0.096	0	40	ACAB	
O[C@@H]1CCCc2c[nH]nc21	68592199	VQMSYECVUXBUOI-ZCFIWIBFSA-N	138.170	0.779	0	40	ACAB	in-vitro
O=C(C1CC1)N1CCSCC1	70226980	JATRMCJFJFVNCF-UHFFFAOYSA-N	171.265	0.972	0	40	ACAB	
CCc1nc2n(n1)CCC[C@H]2N	74941688	YURCFQNMXAHZRU-ZCFIWIBFSA-N	166.228	0.634	0	40	ACAB	in-vitro
O=C1C[C@@H](C(F)(F)F)[C@@H](C(=O)O)N1	76637117	QNSRKTDHKSZVOJ-FONMRSAGSA-N	197.112	0.138	0	40	ACAB	in-vitro
C[C@H](N)C(=O)N[C@@H](C)c1cnccn1	79435792	HZMRDLPQBUPAKG-BQBZGAKWSA-N	194.238	0.001	0	40	ACAB	
Cn1cc(C2(N)CCC2)cn1	82841126	OABKQDACRWFWEZ-UHFFFAOYSA-N	151.213	0.758	0	40	ACAB	
O[C@@H]1C[C@@H]2CCCN(C2)C1	83255394	DRLCBKGAHHDWTQ-JGVFFNPUSA-N	141.214	0.463	0	40	ACAB	
CC(=O)N1CCCC[C@@H]1C(=N)N	83428651	JYWBWPZGENIUFK-SSDOTTSWSA-N	169.228	0.323	0	40	ACAB	
CC(C)(CN)NCC1CC1	83763989	HVPCCLRGKFQOPH-UHFFFAOYSA-N	142.246	0.723	0	40	ACAB	
Nc1ccnc(CC(=O)O)c1	84236234	FLRNFFVOINTKFL-UHFFFAOYSA-N	152.153	0.291	0	40	ACAB	
O=C(O)/C=C/c1ncco1	84818088	LAGHCCNIKUMZQM-OWOJBTEDSA-N	139.110	0.772	0	40	ACAB	
O=C1CC[C@@H]2NCCC[C@@H]2N1	96028603	NOACTADOMYCZDQ-BQBZGAKWSA-N	154.213	0.017	0	40	ACAB	
COCCn1ccc(C(=O)O)cc1=O	98214091	WTDGZMIGYXAKSV-UHFFFAOYSA-N	197.190	0.193	0	40	ACAB	
NC(=O)C12C[C@H]3CC(C[C@@H](C3)C1)C2=O	100503451	VZKFGHWXBWYJAH-LJISRJRGSA-N	193.246	0.867	0	40	ACAB	
CN1[C@@H]2CC[C@@H]1CC(C)(O)C2	102941591	CELYWWIEPXTVDS-HTQZYQBOSA-N	155.241	0.994	0	40	ACAB	
N=C(N)C12CCN(CC1)CC2	141648494	UARSYVBPNKTCCI-UHFFFAOYSA-N	153.229	0.408	0	40	ACAB	
OC[C@@H]1CCO[C@H]1C(F)F	225755718	BEXDJLWMJWYTIQ-CRCLSJGQSA-N	152.140	0.649	0	40	ACAB	
N[C@H]1CCCc2c[nH]nc2C1	575424839	OOFBUZHQERUFCB-ZETCQYMHSA-N	151.213	0.616	0	40	ACAB	
Cc1nn(CCO)c2c1C(=O)CCC2	551826	NUFKJJIXCWBCHD-UHFFFAOYSA-N	194.234	0.703	0	40	ACAB	in-vitro
COC(=O)/C=C/C=C/C(=O)OC	1662498	PXYBXMZVYNWQAM-GGWOSOGESA-N	170.164	0.445	0	40	ACAB	
CN(C)c1ccnc(N(C)C)n1	1677581	FUZLRTGGPPIBJQ-UHFFFAOYSA-N	166.228	0.609	0	40	ACAB	
O=C1NC(=O)[C@@H]2CCCC[C@H]2N1	1718520	RHSYECGMHASHCW-PHDIDXHHSA-N	168.196	0.385	0	40	ACAB	
CC1(C)[C@H](N)C[C@@H]1CC(=O)O	1747450	RMKJBBVOFCLYBL-PHDIDXHHSA-N	157.213	0.835	0	40	ACAB	
C[C@@H]1Oc2ncccc2NC1=O	5587167	SGXRJMPCRXELRU-YFKPBYRVSA-N	164.164	0.801	0	40	ACAB	in-vitro
CCn1nccc1CCC(=O)O	12358035	DKWYKTCGWDZJFW-UHFFFAOYSA-N	168.196	0.920	0	40	ACAB	
Oc1ccn2ncnc2c1	18543433	DZFUIMCPDRBQHY-UHFFFAOYSA-N	135.126	0.435	0	40	ACAB	
CCCCN(C)N	19170458	OEEGQMYUIKPQMM-UHFFFAOYSA-N	102.181	0.592	0	40	ACAB	
CNCC(=O)Nc1cccnc1	19441317	WIQGCSVHYQZMKW-UHFFFAOYSA-N	165.196	0.240	0	40	ACAB	
CC(C)(N)C(=O)NCc1ccncc1	19672402	WYTJITQGXYQPNE-UHFFFAOYSA-N	193.250	0.435	0	40	ACAB	
CCN1CCC[C@H]1CNC(N)=O	20285394	YFKFZLXPHYBZIO-ZETCQYMHSA-N	171.244	0.139	0	40	ACAB	
NCc1cc(C=O)ccn1	21984974	CAULDPBWXTZGNI-UHFFFAOYSA-N	136.154	0.353	0	40	ACAB	
NC[C@@]1(C(=O)O)C[C@H]1C1CC1	21991169	RXSIEVRSYDELIV-XPUUQOCRSA-N	155.197	0.446	0	40	ACAB	
CCOC(=O)[C@H](N)c1ccc(O)cc1	31352124	CVWJDUUVFSVART-SECBINFHSA-N	195.218	0.955	0	40	ACAB	
Cc1c(N)cc(C(N)=O)cc1F	32628226	QADICRQOSKIBQN-UHFFFAOYSA-N	168.171	0.815	0	40	ACAB	
C[C@@H](Nc1ccccn1)C(=O)O	34256067	CNMAQBJBWQQZFZ-ZCFIWIBFSA-N	166.180	0.967	0	40	ACAB	
CC1(C)CCN[C@@H](C(=O)O)C1	38949070	VBHONAOOBDQJTP-ZCFIWIBFSA-N	157.213	0.849	0	40	ACAB	in-vitro
O=C(NC1CNC1)C1CCCC1	42784318	JPIMUWDMSWOUIY-UHFFFAOYSA-N	168.240	0.265	0	40	ACAB	
CNCC[C@@H]1CCCN(C)C1	42784355	OTGQOYFNOJVJLS-VIFPVBQESA-N	156.273	0.938	0	40	ACAB	
COCCO[C@@H]1CCCC[C@H]1O	44222227	SDIOEJIZHVIWKM-RKDXNWHRSA-N	174.240	0.953	0	40	ACAB	
COC(=O)c1cnc2[nH]cc(N)c2c1	44712782	PVKVCMWWGJUDGH-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
FC[C@H]1CCNC1	59568800	AEHIVNSTDRLJBL-RXMQYKEDSA-N	103.140	0.565	0	40	ACAB	
N[C@@]1(C(F)(F)F)CCOC1	60280082	GCSHUWRZDOUZNN-BYPYZUCNSA-N	155.119	0.667	0	40	ACAB	in-vitro
CC(C)C(=O)N1CC[C@H](N)[C@@H](C)C1	74942759	MZAAZXXQYZXWGG-IUCAKERBSA-N	184.283	0.838	0	40	ACAB	in-vitro
CN(C)[C@@H]1CCCC[C@@H]1NCCO	79405825	BAALHHIHXVSXPP-VHSXEESVSA-N	186.299	0.441	0	40	ACAB	
O=C(O)Cc1cnc2n1CCOC2	82874677	WMMXOUNRAMUVSS-UHFFFAOYSA-N	182.179	0.040	0	40	ACAB	
CC(C)N1CC2(CCNCC2)CC1=O	83351155	OPNADRIVMPDISI-UHFFFAOYSA-N	196.294	0.997	0	40	ACAB	
CO[C@H](C)c1nccc(N)n1	86590688	UAPNIJQMNHSPOA-RXMQYKEDSA-N	153.185	0.766	0	40	ACAB	
OCc1ccncc1O	95946273	LJIALYCUOREABY-UHFFFAOYSA-N	125.127	0.280	0	40	ACAB	
CO[C@@H]1[C@H](C(=O)O)C12CCOCC2	96509551	QSNRBCVBMUZJMR-RNFRBKRXSA-N	186.207	0.513	0	40	ACAB	
CC1(CO[C@@H]2CCCNC2)COC1	96510481	SZVCXHUEWJVIRV-SECBINFHSA-N	185.267	0.792	0	40	ACAB	
C[C@@H](C(=O)C1CC1)S(C)(=O)=O	96518001	SSBUZQNZRGMHPJ-YFKPBYRVSA-N	176.237	0.399	0	40	ACAB	
CC(=O)O[C@H]1C[C@@H]2CC(=O)C[C@@H]1N2C	100118234	KGAJUIASUVGIAG-HGNGGELXSA-N	197.234	0.354	0	40	ACAB	
CC(C)NC(=O)C[C@@H]1[C@@H]2CNC[C@@H]21	101910977	ULPIXYAMEDNMAM-AYMMMOKOSA-N	182.267	0.367	0	40	ACAB	
N[C@@H]1C[C@H]2C=C[C@H]1O2	104596147	VXPHHIRNLFVACH-HSUXUTPPSA-N	111.144	0.041	0	40	ACAB	
CO[C@@]1(C)CCNC1	107114401	UQSUXKPECVWYHC-LURJTMIESA-N	115.176	0.385	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCCn2nccc21	107120728	ZBFRKPKEJMVQSV-ZCFIWIBFSA-N	166.180	0.845	0	40	ACAB	
Nc1nnc2ccc(Cl)cn12	107320578	ARWKEXIWIQDXOG-UHFFFAOYSA-N	168.587	0.965	0	40	ACAB	
Cn1nc(O)c2ccc(CO)cc21	225773164	BEEJWWDDLBZPSZ-UHFFFAOYSA-N	178.191	0.771	0	40	ACAB	
N[C@H]1[C@H]2CC[C@H]1[C@H](C(=O)O)C2	238852671	GZXLJGILLBLYLW-YTLHQDLWSA-N	155.197	0.444	0	40	ACAB	
COC(=O)[C@@H](C)NC1CSC1	307690142	OEQWUDICBDATEB-RXMQYKEDSA-N	175.253	0.253	0	40	ACAB	
NCC12CCCC(CO)(C1)C2	575624014	UPQOMFHNRYABQC-UHFFFAOYSA-N	155.241	0.888	0	40	ACAB	
CC1(C)COc2c(C(=O)O)cnn21	2088617674	PHKZBNMEWGJGFB-UHFFFAOYSA-N	182.179	0.709	0	40	ACAB	
COc1ccccc1CCNC(N)=O	103938	DFPQFTAOLRRSFE-UHFFFAOYSA-N	194.234	0.906	0	40	ACAB	
NCCNc1ccccc1C(=O)O	1702158	HURDEDXDUKZIPA-UHFFFAOYSA-N	180.207	0.755	0	40	ACAB	
O[C@H]1C2CCC(CC2)[C@@H]1O	1721871	CAAYXBDSDAWZJZ-GHNGIAPOSA-N	142.198	0.528	0	40	ACAB	
COC(=O)NC1CC1	2168548	WJNZDULHWTUCDB-UHFFFAOYSA-N	115.132	0.505	0	40	ACAB	
COC(=O)[C@@H]1CN2CC[C@@H]1C2	3780438	LVBCACDXSOCLCG-RNFRBKRXSA-N	155.197	0.111	0	40	ACAB	
CC(F)(F)[C@H](N)C(=O)O	4204181	VMAVSUNXIXUBBU-UWTATZPHSA-N	139.101	0.054	0	40	ACAB	
CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)O1	16954529	FFLHFURRPPIZTQ-OCAPTIKFSA-N	186.163	0.351	0	40	ACAB	
CSc1ccnc(=O)[nH]1	16991511	NALHPVUWRWEAQR-UHFFFAOYSA-N	142.183	0.492	0	40	ACAB	in-vitro
CNC(=O)c1cnc(C)nc1C	19936897	QGASUXPVGADQAO-UHFFFAOYSA-N	165.196	0.453	0	40	ACAB	
C1CN[C@H]2CCC[C@@H]2OC1	24513133	NJJUVEHYGBGSLY-YUMQZZPRSA-N	141.214	0.917	0	40	ACAB	
Cc1cc(N(C)C)nc(N)n1	25494529	RMTCWOLYVMOKBR-UHFFFAOYSA-N	152.201	0.433	0	40	ACAB	in-vitro
CC(=O)CC(=O)CCCC(=O)O	25720352	JOQHEPMHRUHJFD-UHFFFAOYSA-N	172.180	0.790	0	40	ACAB	
Nc1ncc2ccccn12	25936485	OORCQSFGAVPLKU-UHFFFAOYSA-N	133.154	0.917	0	40	ACAB	
C[C@]1(O)N=C2CCCCCN2C1=O	27525298	RXVFUHGNHFENFN-SECBINFHSA-N	182.223	0.510	0	40	ACAB	
NC[C@@H](O)C1CCC1	28220122	HYTCCTDRNKQPGP-ZCFIWIBFSA-N	115.176	0.106	0	40	ACAB	
CSCC[C@H](N)C(=O)N(C)C	34060823	NJAVVXLRMYVVLK-LURJTMIESA-N	176.285	0.155	0	40	ACAB	in-vitro
COCCC[C@@H](C)N	37479263	IHOSGQNITWBNBN-ZCFIWIBFSA-N	117.192	0.760	0	40	ACAB	
CN[C@H](C(N)=O)c1ccc(OC)cc1	37869969	VZWGTCADHCBNOS-VIFPVBQESA-N	194.234	0.441	0	40	ACAB	
O[C@H]1CCN(CC[C@@H]2CCCCN2)C1	42783329	GLDOVZMBTYZZBC-QWRGUYRKSA-N	198.310	0.585	0	40	ACAB	
Cn1nc(C(=O)O)cc1OC(F)F	45929915	LPRQZRAJIVPWFO-UHFFFAOYSA-N	192.121	0.720	0	40	ACAB	in-vitro
NCc1cc(=O)n2ccccc2n1	47844254	QZENZOKMVUQPGC-UHFFFAOYSA-N	175.191	0.153	0	40	ACAB	
O=C1C[C@H](c2cccnc2)CN1	48981161	MZFLMYXJIGUFBN-QMMMGPOBSA-N	162.192	0.685	0	40	ACAB	in-vitro
CNC(=O)C[C@H](CN)c1ccccc1	57488638	LAEIWQDJCUVCLJ-SNVBAGLBSA-N	192.262	0.865	0	40	ACAB	
CSCC[C@@H](N)C(=O)NC(C)C	62725404	AJGPTVFANYBFFX-SSDOTTSWSA-N	190.312	0.591	0	40	ACAB	
CCOC(=O)c1nnc2ccccn12	71009460	ULVAZUJHTLUMLQ-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	
COC(OC)c1ccnn1C	72190446	SQGZMHCVKOJHNL-UHFFFAOYSA-N	156.185	0.712	0	40	ACAB	
CCOC(=O)C(=O)c1ncccc1F	75865425	VZRQYYIUCKFHBN-UHFFFAOYSA-N	197.165	0.967	0	40	ACAB	
Cc1cc(NN)n2nc(C)nc2n1	76500184	RURZIBOSUYCRCX-UHFFFAOYSA-N	178.199	0.027	0	40	ACAB	
O[C@@H]1CNC[C@H]1N1CCCCCC1	82524059	WXOZYPXAYQJWGV-NXEZZACHSA-N	184.283	0.195	0	40	ACAB	
Cc1cnc(C(=O)O)n1C	82837824	OUQAAVGLGQYLTH-UHFFFAOYSA-N	140.142	0.427	0	40	ACAB	
COC(=O)c1cnn(C)c1C=O	83270539	LUYCGJKLDYTBDK-UHFFFAOYSA-N	168.152	0.019	0	40	ACAB	
CC(C)N1CCC[C@H](CN)C1=O	83963404	WLDGHGRGHXOGKZ-MRVPVSSYSA-N	170.256	0.592	0	40	ACAB	
COC(=O)[C@@H]1O[C@]12CCCOC2	84324211	LKJJHTZMACARLF-XPUUQOCRSA-N	172.180	0.107	0	40	ACAB	
CC(=O)Nc1cccnc1C(=O)O	95829351	AEEOHJDEILSIJN-UHFFFAOYSA-N	180.163	0.738	0	40	ACAB	in-vitro
CC(C)NC(=O)NCC(F)F	95962744	AMBMOMKDCWZXPT-UHFFFAOYSA-N	166.171	0.959	0	40	ACAB	
CCCc1noc([C@H]2CNC(=O)C2)n1	96530754	MHTOCDKUZRLABT-ZCFIWIBFSA-N	195.222	0.626	0	40	ACAB	
O=C1O[C@H]2C[C@H]3C[C@H]2[C@H]1[C@@H]3C(=O)O	100002622	HAQPSNHNVBEWRO-ZFYZTMLRSA-N	182.175	0.269	0	40	ACAB	
O=C1NC(=O)[C@H]2CCC=C[C@H]12	100025184	SPAMRUYRVYMHPV-WDSKDSINSA-N	151.165	0.225	0	40	ACAB	
C[C@@H]1CCN(C)[C@@H](CN)C1	101629586	SQAOMMIAXLVXMC-HTQZYQBOSA-N	142.246	0.675	0	40	ACAB	in-vitro
CC[C@H]1CNC[C@H](C)N1	149350586	WWMALGPGDWZHRB-BQBZGAKWSA-N	128.219	0.346	0	40	ACAB	
CCc1nn2c(c1C(=O)O)OCCC2	225809558	QVBJVUBXIYPJNX-UHFFFAOYSA-N	196.206	0.926	0	40	ACAB	
CN(C)C(=O)CCNC1CSC1	393370138	LNXFFAHOXZSUSD-UHFFFAOYSA-N	188.296	0.170	0	40	ACAB	
C[C@@]1(O)CCC[C@@H]1O	1758768	CVZBNRSGTBIHPO-NTSWFWBYSA-N	116.160	0.282	0	40	ACAB	
CC(=O)C[C@H](C)O	2019381	PCYZZYAEGNVNMH-BYPYZUCNSA-N	102.133	0.346	0	40	ACAB	
OC[C@@H]1CN1C1CCCCC1	2045422	QHLFFRWYPHBPAG-RGURZIINSA-N	155.241	0.996	0	40	ACAB	
Cc1cc(O)ccc1C[C@@H](N)C(=O)O	4064107	AXEOMQHKTSGLGS-SECBINFHSA-N	195.218	0.655	0	40	ACAB	
CCOC(=O)c1occc1CN	4344268	VMWKGDKBZQIXCS-UHFFFAOYSA-N	169.180	0.915	0	40	ACAB	
O=C1CCCN1C(=S)S	4769404	AQUDXYFWLDRCIA-UHFFFAOYSA-N	161.251	0.824	0	40	ACAB	
N=C(N)CCn1ccnc1	19476542	MBQJTTFODAWVHM-UHFFFAOYSA-N	138.174	0.209	0	40	ACAB	in-vitro
NCCN1Cc2ccccc2C1	19869409	COFMOMCDQVHTOR-UHFFFAOYSA-N	162.236	0.961	0	40	ACAB	in-vitro
Nc1ccccc1C1=NCCN1	20216353	OCYKYFNPSYFWPB-UHFFFAOYSA-N	161.208	0.619	0	40	ACAB	
CCN1CCN(CC[C@@H](C)N)CC1	20429192	OHDAJXSUGHSZGO-SNVBAGLBSA-N	185.315	0.361	0	40	ACAB	
NCc1cnsc1	20441549	KJVFHXCHZSQFKA-UHFFFAOYSA-N	114.173	0.602	0	40	ACAB	
O=C(O)CN1CCCC[C@H]1CCO	21798209	NHJIJVVHTDGDNF-QMMMGPOBSA-N	187.239	0.308	0	40	ACAB	
C[C@@H]1NC(=O)C[C@H]1C	34295386	URLVRPKEOGBFHJ-UHNVWZDZSA-N	113.160	0.531	0	40	ACAB	in-vitro
CC(C)(C)[C@@H](N)C(=O)N1CCCC1	35931798	QYYWFIOBVXLDLZ-QMMMGPOBSA-N	184.283	0.982	0	40	ACAB	
NCc1ccc(CO)c(F)c1	36379875	YSIFHBZGHVOVAS-UHFFFAOYSA-N	155.172	0.777	0	40	ACAB	in-vitro
NC[C@@]1(O)C=CCCC1	36447767	WRAMDELWEFMLRG-SSDOTTSWSA-N	127.187	0.416	0	40	ACAB	
O[C@H]1COC[C@@H]1Nc1ccccc1F	37880165	CVNOFSHQUSGUCO-UWVGGRQHSA-N	197.209	0.997	0	40	ACAB	
COC(=O)c1c[nH]c(C(=O)OC)c1C	39206190	QUIWKVDFKYXEFF-UHFFFAOYSA-N	197.190	0.896	0	40	ACAB	
COc1cc(N)on1	40537843	DRJHZHSGIGOPPN-UHFFFAOYSA-N	114.104	0.265	0	40	ACAB	
Cc1n[nH]c([C@@H](C)O)n1	43647115	WJWAGYYQNNIODS-GSVOUGTGSA-N	127.147	0.166	0	40	ACAB	
NC[C@@H](CO)CC1CCOCC1	52175627	NCSSBBDDRXAFRC-VIFPVBQESA-N	173.256	0.370	0	40	ACAB	in-vitro
COC(=O)c1ccc(OC)nn1	61966049	XEQAKWQFKNDOCD-UHFFFAOYSA-N	168.152	0.272	0	40	ACAB	
COC(=O)Cc1cc(Cl)ncn1	67172001	IXCXDDYSHDQQIB-UHFFFAOYSA-N	186.598	0.846	0	40	ACAB	in-vitro
CN1C(=O)c2ccccc2[C@H]1CN	75566633	XCWLYFPMRHWWAG-SECBINFHSA-N	176.219	0.772	0	40	ACAB	
N[C@H]1CC[C@@H](c2ccccc2)NC1=O	75579853	YMCIWBQWDBAHOC-UWVGGRQHSA-N	190.246	0.965	0	40	ACAB	
c1nnc(C2CNC2)n1C1CC1	86194542	VTJHESLVARMQOL-UHFFFAOYSA-N	164.212	0.300	0	40	ACAB	
CNC(=O)c1ccc(F)c(O)c1	95712324	QYYLYVLOTLBRSP-UHFFFAOYSA-N	169.155	0.891	0	40	ACAB	
CCO[C@H]1C[C@H]2CNCCN2C1	96511339	GYBVNHYKISYTJC-IUCAKERBSA-N	170.256	0.069	0	40	ACAB	
O=C1NC(=O)[C@@H]2CCC=C[C@@H]12	100025178	SPAMRUYRVYMHPV-PHDIDXHHSA-N	151.165	0.225	0	40	ACAB	
CCNC(=O)N[C@H]1CC[C@@H](O)CC1	103680932	BDIMVNHBVCPOFN-ZKCHVHJHSA-N	186.255	0.609	0	40	ACAB	
O=C(O)[C@@H]1CCC[C@@H](CO)C1	107119031	HUBFEJLVQNDNKY-RNFRBKRXSA-N	158.197	0.870	0	40	ACAB	
O=C(O)[C@H]1CCO[C@@H]1C(F)F	225755305	OATVWVZOICMSDK-IMJSIDKUSA-N	166.123	0.741	0	40	ACAB	
CN1CCC[C@@H]2C[C@@H](N)C[C@H]21	250563051	CUNREIGKDUBMPI-IWSPIJDZSA-N	154.257	0.818	0	40	ACAB	
COCC[C@@H]1C[C@H](C)OC1=O	575424226	XKKMRGBDVTTWES-NKWVEPMBSA-N	158.197	0.975	0	40	ACAB	
O=C(N[C@@H]1CC[C@@H]1O)c1cccnc1	585298416	VJYOGXJLZGWIRS-BDAKNGLRSA-N	192.218	0.335	0	40	ACAB	
Cc1cc(CN(C)[C@@H]2CC[C@@H]2O)no1	585298426	VLORLUUPMFCULS-ZJUUUORDSA-N	196.250	0.938	0	40	ACAB	
N=C(N1CCOCC1)C(F)(F)F	675007639	CKWKKRFJQDYVBM-UHFFFAOYSA-N	182.145	0.858	0	40	ACAB	
c1cc2nnnn2nc1N1CCCC1	1446103	ZGIBOLRGEOJQNS-UHFFFAOYSA-N	190.210	0.120	0	40	ACAB	
C[C@H](N)CN1C=N[C@@H](C)C1	1574070	LJKJCHLUBRRQCM-BQBZGAKWSA-N	141.218	0.066	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H]1C(=O)OC	1606846	WEPHXFVXUXMCLE-WDSKDSINSA-N	172.180	0.359	0	40	ACAB	
O=C1Cc2ccccc2CNN1	1703316	YJUIVQLWJDRHIP-UHFFFAOYSA-N	162.192	0.364	0	40	ACAB	
CCNC(=O)c1csnn1	1709778	JIXBTHWUSDAPPI-UHFFFAOYSA-N	157.198	0.288	0	40	ACAB	
C[C@H](O)C(=O)NC1CCCCC1	1712695	FPJMAEADNCPSRH-ZETCQYMHSA-N	171.240	0.816	0	40	ACAB	
Cc1nn(C)cc1-c1nnc(N)s1	2788332	WTSQOCGGCGSBOU-UHFFFAOYSA-N	195.251	0.829	0	40	ACAB	
CC(C)C1=CC=C(C(=O)O)[C@@H](O)[C@H]1O	4097200	BUZNWVREDOAOGD-DTWKUNHWSA-N	198.218	0.315	0	40	ACAB	in-vitro
C[C@H]1CCC[C@H]2OC(=O)[C@@H](C(N)=O)[C@H]12	4990966	GTXBTFSAUWIGKI-LXGUWJNJSA-N	197.234	0.450	0	40	ACAB	
CC(=O)CC(C)(C)NNC(N)=S	5431093	INRGVPDCCIZXGI-UHFFFAOYSA-N	189.284	0.082	0	40	ACAB	
COC[C@@H](C)NC(C)=O	5674525	DEMOIIRMYCGHMZ-RXMQYKEDSA-N	131.175	0.157	0	40	ACAB	
NN1C(=O)c2ccccc2[C@@H]1C(=O)O	6243656	DUMFHZXSBWDGHL-SSDOTTSWSA-N	192.174	0.142	0	40	ACAB	
CCCNC(=O)C(=O)N1CCCCC1	6879513	WBBSXPAFTZSUPR-UHFFFAOYSA-N	198.266	0.525	0	40	ACAB	
Cc1c[nH]c(CO)c1	15020415	AHPLAMGSCXMLFR-UHFFFAOYSA-N	111.144	0.815	0	40	ACAB	
C[C@@H](N)Cn1c(=O)oc2ccccc21	19267694	VVJNUGXBLLOXAG-SSDOTTSWSA-N	192.218	0.942	0	40	ACAB	
CCN(CC)[C@@H](C)CN	19735765	JNFLSJUGIONDMJ-ZETCQYMHSA-N	130.235	0.675	0	40	ACAB	in-vitro
CCN(CC)CCNCCOC	20050511	VHNKYJGEDZBFET-UHFFFAOYSA-N	174.288	0.564	0	40	ACAB	in-vitro
OC1[C@H]2CCC[C@@H]1CNC2	20286441	MRDRFUVPXXUBMO-DHBOJHSNSA-N	141.214	0.367	0	40	ACAB	
NC(=O)NCc1cccc(F)c1	20473623	KMDBYQHBKWOBMN-UHFFFAOYSA-N	168.171	0.994	0	40	ACAB	in-vitro
c1nc2cnncc2[nH]1	26506602	UWZYICUGNHLGSA-UHFFFAOYSA-N	120.115	0.353	0	40	ACAB	in-vitro
CC[C@H]1CC[C@@H](C(=O)O)NC1	34454898	VUXDCBPGTJLQFW-BQBZGAKWSA-N	157.213	0.849	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCCCC1	37460669	VYZIZCHBSRPEEM-JGVFFNPUSA-N	197.234	0.720	0	40	ACAB	
O[C@@H]1COC[C@@H]1Nc1cccc(F)c1	37878749	IHVBLEKVRFRKKG-VHSXEESVSA-N	197.209	0.997	0	40	ACAB	
O[C@@H]1CCC[C@@H]1NC[C@@H]1CCOC1	38094291	MCFGTXMTGXMAAL-LPEHRKFASA-N	185.267	0.526	0	40	ACAB	
NCC(=O)c1ccccn1	40448277	GHEZPCWGWSSACG-UHFFFAOYSA-N	136.154	0.223	0	40	ACAB	
CS(=O)(=O)C1(C(=O)O)CCCC1	47843830	IFMFSZSZOPWEIH-UHFFFAOYSA-N	192.236	0.428	0	40	ACAB	in-vitro
COC(=O)[C@@H](C)c1cnn(C)c1	52248336	GOVILENCRWCRAA-LURJTMIESA-N	168.196	0.697	0	40	ACAB	
CN(C)CCn1nccc1N	54433551	CTYVRRJZIOJNGY-UHFFFAOYSA-N	154.217	0.027	0	40	ACAB	in-vitro
Cc1ncoc1CC(=O)O	58517527	VIWXWDZRRIYDLM-UHFFFAOYSA-N	141.126	0.610	0	40	ACAB	
NC[C@H](N)c1ccc(N)cc1	72199974	PCQYGCWYPHVHED-QMMMGPOBSA-N	151.213	0.227	0	40	ACAB	
O=C(O)Cc1nc2c([nH]1)CCCC2	76121417	HLPXDEKXQQJSJY-UHFFFAOYSA-N	180.207	0.916	0	40	ACAB	
CC[C@H]1CN(C(C)=O)CC[C@@H]1N	83255373	MADRMDMNNOMONO-IUCAKERBSA-N	170.256	0.592	0	40	ACAB	in-vitro
CN[C@H]1CC(Br)=NO1	95079913	NSCZZOOSEYHLQE-SCSAIBSYSA-N	179.017	0.661	0	40	ACAB	
O=C(O)c1ncc(O)cc1F	95628550	ZIUMHELXLSUNJQ-UHFFFAOYSA-N	157.100	0.625	0	40	ACAB	
Nc1ccc2c(c1)OC[C@H](CO)O2	95704939	YRUJRJMYUXXUSF-ZETCQYMHSA-N	181.191	0.401	0	40	ACAB	
N[C@@H]1CCC12COC2	95831343	XRGAQQLNEBFEIS-RXMQYKEDSA-N	113.160	0.124	0	40	ACAB	
C1CNC[C@@]2(C1)CCN2[C@@H]1CCOC1	96050970	TYPUUIFKFVUDQK-GHMZBOCLSA-N	196.294	0.603	0	40	ACAB	
C[C@@H]1C[C@]1(CN)[C@H](O)C1CC1	96527105	WFORLZMGKUDOGY-FTLITQJKSA-N	155.241	0.742	0	40	ACAB	
Clc1nccnc1O[C@H]1CCNC1	96529812	PMHFVFXPEHWQFP-LURJTMIESA-N	199.641	0.871	0	40	ACAB	
C1C[C@H]2COC[C@H](C1)N2	100145576	DVVZRIIREIUXSR-BQBZGAKWSA-N	127.187	0.527	0	40	ACAB	
C1[C@H]2[C@H]3CN4[C@@H]2C[C@H]1[C@H]34	104137983	OHFFNFOHJNOFTD-TVNFTVLESA-N	121.183	0.709	0	40	ACAB	
CO[C@H]1CC[C@@H](C(=O)O)C1	104690970	PJEAKWXFTMRJMA-RITPCOANSA-N	144.170	0.886	0	40	ACAB	
Cc1ncc(C(=O)NC2CC2)cn1	113272174	BLNRWNLEFDOEKL-UHFFFAOYSA-N	177.207	0.677	0	40	ACAB	
O=C(O)[C@H]1NCC[C@H]2C[C@@H]12	211742509	WVVHFIFCEZKINX-JKUQZMGJSA-N	141.170	0.069	0	40	ACAB	
COC(=O)[C@@H]1CCNC(C)(C)C1	215525902	OHRJLBSZEZWTNR-SSDOTTSWSA-N	171.240	0.938	0	40	ACAB	
C[C@@H]1CCNC[C@H]1C(=O)NC1CC1	217679445	SIVKZNSHOZHLHS-VXNVDRBHSA-N	182.267	0.511	0	40	ACAB	
C[C@H](O)[C@@H]1[C@H](C)N[C@H](C(=O)O)[C@H]1C	242592429	OUGUROIBXKNTGI-WXUMCUSRSA-N	187.239	0.064	0	40	ACAB	
CCCN1CC[C@H](N)[C@H](F)C1	252478457	AMSZEDVBSNCLHD-SFYZADRCSA-N	160.236	0.768	0	40	ACAB	
COc1ccccc1N1CCC(=O)N1	1294814	QRBNRTRUCFBIJF-UHFFFAOYSA-N	192.218	0.937	0	40	ACAB	
NC(=O)Oc1cccc(OC(N)=O)c1	1761347	LGTAQQIPYHCXID-UHFFFAOYSA-N	196.162	0.602	0	40	ACAB	
C1CSCO1	5191148	WJJSZTJGFCFNKI-UHFFFAOYSA-N	90.147	0.707	0	40	ACAB	
CCOc1nnnc2[nH]cnc12	5841202	BCOZPDYBVYJCNR-UHFFFAOYSA-N	165.156	0.147	0	40	ACAB	
Cc1nn([C@H](C)C(N)=O)cc1Cl	12398404	OFVNSPAKRBIDEA-RXMQYKEDSA-N	187.630	0.891	0	40	ACAB	
C[C@@H](N)c1cc[nH]n1	12481564	IVZCHEJTIUBJPM-SCSAIBSYSA-N	111.148	0.429	0	40	ACAB	in-vitro
COc1cc2c(cn1)CC(=O)N2	14985694	BUGZFDHAKYTHAM-UHFFFAOYSA-N	164.164	0.585	0	40	ACAB	
O=C(O)/C=C\SCCC(=O)O	16982304	RYKRNZNOIFBIAF-IWQZZHSRSA-N	176.193	0.793	0	40	ACAB	
CNc1nc(C)[nH]c(=O)c1Cl	32911349	FPUJEDDCQYWKHK-UHFFFAOYSA-N	173.603	0.773	0	40	ACAB	
COC(=O)[C@H](N)c1ccsc1	34143660	DKCFQFABKSDUDD-ZCFIWIBFSA-N	171.221	0.921	0	40	ACAB	
C[C@@H](N)[C@@H]1CCCN1	34343616	KAEAOSROYJPPIZ-RITPCOANSA-N	114.192	0.086	0	40	ACAB	in-vitro
O=c1[nH]nc(CNc2ccccc2)[nH]1	34925642	CFWMUIJJOPYKFO-UHFFFAOYSA-N	190.206	0.710	0	40	ACAB	
CC(=O)c1ccc(C(=O)O)[nH]1	38265424	YRMBXPFUGHFOKT-UHFFFAOYSA-N	153.137	0.916	0	40	ACAB	in-vitro
C[C@H]1Nc2ncccc2NC1=O	38760061	RJOLRYKVHJWYEN-RXMQYKEDSA-N	163.180	0.834	0	40	ACAB	in-vitro
Cc1ccc(C(=O)O)c(C(=O)O)c1N	39082859	RRHKUABXGSMDHS-UHFFFAOYSA-N	195.174	0.974	0	40	ACAB	
CONC(=O)c1cccc(OC)c1	40046953	CQHKNWWPQHZHTK-UHFFFAOYSA-N	181.191	0.986	0	40	ACAB	
CC1(CN)OCCCO1	41125616	IOKSMCQYNCJYHC-UHFFFAOYSA-N	131.175	0.098	0	40	ACAB	in-vitro
C=CC(=O)N1CCC(CN)CC1	44512621	PSRWOCLYIBJRTI-UHFFFAOYSA-N	168.240	0.370	0	40	ACAB	in-vitro
NC(=O)c1cc2cc(N)ccc2[nH]1	57824888	UWRHJBYONCEVIT-UHFFFAOYSA-N	175.191	0.849	0	40	ACAB	in-vitro
CN(CC(=O)NC(N)=O)C1CCCC1	58356956	KEMWYIPXOROGLR-UHFFFAOYSA-N	199.254	0.056	0	40	ACAB	
N[C@H]1C[C@@]12CCCOC2	70465613	BTFIZRFXNHMFEB-NKWVEPMBSA-N	127.187	0.514	0	40	ACAB	
N[C@H]1C[C@@H]1[C@H]1CCCO1	72208831	NXTPBKOURBYXFN-LYFYHCNISA-N	127.187	0.513	0	40	ACAB	
COCC(=O)N1[C@H]2CC[C@@H]1COC2	75166490	OVKCCHOGWOQQBD-OCAPTIKFSA-N	185.223	0.023	0	40	ACAB	
O=C1NCC[C@H]2C=CC=C[C@@H]12	77869070	LKFYWEGWCBDTTB-HTQZYQBOSA-N	149.193	0.865	0	40	ACAB	
F[C@H]1CNC[C@H](F)C1	79036141	FXAZVBOIOYBLII-RFZPGFLSSA-N	121.130	0.656	0	40	ACAB	
O=C1COC[C@@H](Cc2ccccc2)N1	82046950	PXPFDUZBGQDAEP-SNVBAGLBSA-N	191.230	0.744	0	40	ACAB	in-vitro
CC[C@H]1CC(=O)CCN1	83267384	QXEIRMLCUYRJCT-LURJTMIESA-N	127.187	0.718	0	40	ACAB	
COC(=O)C1=CCC1	88189771	JMIOIWRHSVRPJX-UHFFFAOYSA-N	112.128	0.880	0	40	ACAB	
CN(C)[C@H]1CCNC[C@@H]1F	107272496	ZEHOSWZYOYLIAL-BQBZGAKWSA-N	146.209	0.248	0	40	ACAB	
C[C@]1(c2ccccn2)CNCCO1	108291985	IMVOECFZYYZWJQ-SNVBAGLBSA-N	178.235	0.917	0	40	ACAB	
CCN1CC[C@H](N)[C@@H](F)C1	118529835	LRIARRCQACXUJM-BQBZGAKWSA-N	146.209	0.377	0	40	ACAB	
O[C@@H]1CN[C@H](Cc2ccccc2)C1	141567942	XICYZUNOMDIKJS-MNOVXSKESA-N	177.247	0.952	0	40	ACAB	
CC1(C)SCCN=C1NO	196135912	SRCWCOJDSPTXLF-UHFFFAOYSA-N	160.242	0.889	0	40	ACAB	
Nc1ccnc2c(C(=O)O)cnn12	211769173	DRODGMBGGFYJGI-UHFFFAOYSA-N	178.151	0.010	0	40	ACAB	
CCOCCN1C[C@H](O)C[C@@H]1CC	217874389	UXUVCNCRYXXUFM-VHSXEESVSA-N	187.283	0.868	0	40	ACAB	
Cc1nn2c(c1CC(=O)O)OCCC2	221433745	LLBCFJZIYSUDFA-UHFFFAOYSA-N	196.206	0.601	0	40	ACAB	
CC(=O)N1CC[C@@H](N)C(F)(F)C1	238047832	QYDSILJLQJNZBC-ZCFIWIBFSA-N	178.182	0.201	0	40	ACAB	
Cc1nc(C)c(C(N)=O)s1	1671164	BEVWMRQFVUOPJT-UHFFFAOYSA-N	156.210	0.859	0	40	ACAB	
CC[C@@H](N)[C@@H](O)C(C)C	1759083	KHRLRJPSKWLLPI-RQJHMYQMSA-N	131.219	0.741	0	40	ACAB	
NCCc1cccc(C(=O)O)c1	3591782	PVZQUECKYKDDED-UHFFFAOYSA-N	165.192	0.886	0	40	ACAB	
COCC(=O)NCCc1ccccc1	9934505	GMCUTBZAYPXCOC-UHFFFAOYSA-N	193.246	0.992	0	40	ACAB	
O=C(O)CCNC1CC1	12505597	KAGNQZHEDUAMKC-UHFFFAOYSA-N	129.159	0.213	0	40	ACAB	in-vitro
O=C(O)c1cnc2nccnc2c1	16124646	SMPGSEFDPLFZJS-UHFFFAOYSA-N	175.147	0.723	0	40	ACAB	in-vitro
COCCOc1ncccc1CN	19384828	IOWOFWHVCQMKGA-UHFFFAOYSA-N	182.223	0.566	0	40	ACAB	
C[C@H](O)c1cccc(-n2cnnn2)c1	20281121	XLTLXQOIFUIVTF-ZETCQYMHSA-N	190.206	0.716	0	40	ACAB	in-vitro
CCC(=O)N1CCN(C)CC1	20356299	WZHVLILJVZZLNS-UHFFFAOYSA-N	156.229	0.170	0	40	ACAB	
COCc1cc(Cl)n2ncnc2n1	21948805	NGAFBVWCOQBJAL-UHFFFAOYSA-N	198.613	0.924	0	40	ACAB	in-vitro
C[C@@H]1NCCO[C@H]1C	32302232	LTJFPCBECZHXNS-WDSKDSINSA-N	115.176	0.383	0	40	ACAB	in-vitro
Cc1nc(N(C)C)nc(C)c1O	38482099	NCPSFAHJUGJPHA-UHFFFAOYSA-N	167.212	0.865	0	40	ACAB	
CC(C)[C@@H]1SC(=O)NC1=O	39103673	CJDWRXRYXXZOFA-BYPYZUCNSA-N	159.210	0.994	0	40	ACAB	
CN(C)CCNc1ncccc1CN	41206867	TVHJBCJLQNFQLT-UHFFFAOYSA-N	194.282	0.514	0	40	ACAB	
C1CO[C@@H](COC2CNC2)C1	42769821	ZCCSMDFZRIFWOH-SSDOTTSWSA-N	157.213	0.154	0	40	ACAB	
CC[C@@H](C)C[C@@H](N)CO	44463832	HFTBNMIETSNLEF-RNFRBKRXSA-N	131.219	0.742	0	40	ACAB	
c1cc(O[C@H]2CCNC2)ncn1	51868677	WOQMPHRSCMTIGG-ZETCQYMHSA-N	165.196	0.217	0	40	ACAB	
CC(C)[C@H]1NC(=O)CN(C2CC2)C1=O	61957994	PEZDFERBAHXJTH-SECBINFHSA-N	196.250	0.132	0	40	ACAB	
c1ncc([C@H]2CNCCO2)o1	72344485	WNDUWFYHYQMNMA-ZCFIWIBFSA-N	154.169	0.336	0	40	ACAB	
C1C[C@@H]2COC[C@@H]2CN1	76571553	NTEWESQMWWIQDQ-RQJHMYQMSA-N	127.187	0.242	0	40	ACAB	in-vitro
NNCCc1ccc2c(c1)CCO2	78720862	AYCWSXJUDSTNOP-UHFFFAOYSA-N	178.235	0.627	0	40	ACAB	
Nc1cccc2c1CCS2(=O)=O	82320468	GIZYTQFTDSQYEV-UHFFFAOYSA-N	183.232	0.599	0	40	ACAB	
O=C(O)[C@H]1CCN2CCC[C@H]2C1	82401444	LJQAFSIKGCGMLS-YUMQZZPRSA-N	169.224	0.945	0	40	ACAB	
Cc1cc([C@H]2CCNC2)n[nH]1	82840992	LMSWOQBHYBLWSP-ZETCQYMHSA-N	151.213	0.795	0	40	ACAB	
NCc1ccn2ncc(C(=O)O)c2c1	82889105	KALHKFPPRPBPNW-UHFFFAOYSA-N	191.190	0.491	0	40	ACAB	
C[C@](N)(CO)COC1CCC1	82898664	WQADKERGEKNYIA-QMMMGPOBSA-N	159.229	0.265	0	40	ACAB	
N[C@H]1CC[C@]2(CNC(=O)C2)C1	84328728	XUCBMCRXSKDETF-XPUUQOCRSA-N	154.213	0.004	0	40	ACAB	
CCn1c(N)ccc1C(=O)OC	88189939	KDQFBIVDSUJEMW-UHFFFAOYSA-N	168.196	0.877	0	40	ACAB	in-vitro
C[C@H]1NC[C@@H]2CNC[C@H]1C2	95093788	ZDROCEAHXDPUQC-GJMOJQLCSA-N	140.230	0.204	0	40	ACAB	
N[C@@H]1C[C@@H]2OCCC[C@@H]21	95942540	VYQRMUFYXHFYSF-QYNIQEEDSA-N	127.187	0.513	0	40	ACAB	in-vitro
O=C1CC[C@H]2NCCC[C@@H]2N1	96028601	NOACTADOMYCZDQ-RQJHMYQMSA-N	154.213	0.017	0	40	ACAB	
CN1[C@H]2CC[C@H]1CC(C(=O)O)C2	101279078	ZUUDDOTVLVEKRJ-YUMQZZPRSA-N	169.224	0.944	0	40	ACAB	
CC1(C)[C@H](N)C[C@H]1CN	104561818	NYPNUOOFRNXFCT-NTSWFWBYSA-N	128.219	0.319	0	40	ACAB	
CN(C)CCF	107264855	JUJFZZAZRUJOBU-UHFFFAOYSA-N	91.129	0.518	0	40	ACAB	
O=C(O)c1cc2cc(=O)[nH]cc2[nH]1	138569595	YEBVSLLXIBODFN-UHFFFAOYSA-N	178.147	0.554	0	40	ACAB	
CN1CCC[C@H](C(=O)N(C)C)C1	141277409	GHJMFLHSVUMQMV-QMMMGPOBSA-N	170.256	0.416	0	40	ACAB	
COC(=O)c1noc2ncc(F)nc12	144193115	PQPQJBBPHWUAOK-UHFFFAOYSA-N	197.125	0.544	0	40	ACAB	
CC(=O)[C@@H]1C(=O)N[C@@H](CC(C)C)C1=O	196369653	UTUYNFPDCDQSSH-YUMQZZPRSA-N	197.234	0.305	0	40	ACAB	
NC1C[C@@H]2CC[C@H](C1)C2C(=O)O	238550254	AVGPNLMOMLMFLI-XEDAXZNXSA-N	169.224	0.835	0	40	ACAB	
CCn1nc(C)c(CO)c1F	238854736	OYTXRURZTZFEOR-UHFFFAOYSA-N	158.176	0.843	0	40	ACAB	
Cn1nccc1[C@@H]1C[C@@H]1C(N)=O	585148633	WNYSJRZMTYUVLS-RITPCOANSA-N	165.196	0.009	0	40	ACAB	
Cc1noc(C)c1CN[C@H]1CC[C@H]1O	585297332	AZIVIARONHTXCZ-VHSXEESVSA-N	196.250	0.904	0	40	ACAB	
CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)OC2=O	407357	GBVNYFRWPFCGSF-ZJUUUORDSA-N	197.234	0.594	0	40	ACAB	
COC(=O)[C@](C)(OC)SC	1591520	LHOYFSISQKYEHS-ZCFIWIBFSA-N	164.226	0.885	0	40	ACAB	
O=C(O)c1ncnc2nc[nH]c12	1685240	CIEQXUBLKKQRIS-UHFFFAOYSA-N	164.124	0.051	0	40	ACAB	in-vitro
N[C@@H](C[C@H]1C=CC=CC1)C(=O)O	4962977	NERHMBQVWZSJPY-YUMQZZPRSA-N	167.208	0.921	0	40	ACAB	
C[C@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	5351932	OJVQNVMHJWSOSY-DHCFDGJBSA-N	196.202	0.984	0	40	ACAB	
CCSc1ncn[nH]1	5654998	UHIOXHCBRKQOTQ-UHFFFAOYSA-N	129.188	0.917	0	40	ACAB	
OCCN1C[C@H]2C=C[C@@H]1C2	12343424	DDVSPRKOBLRZAK-JGVFFNPUSA-N	139.198	0.239	0	40	ACAB	
COC(Cn1cccn1)OC	14608644	YIEUOHXVZSLNAS-UHFFFAOYSA-N	156.185	0.502	0	40	ACAB	
NCc1cc2n(n1)CCC2	18482263	ZMHIKERLIAEXLT-UHFFFAOYSA-N	137.186	0.288	0	40	ACAB	
CN1CCc2n[nH]cc2C1	18560587	DHDQYAUOOBDRMG-UHFFFAOYSA-N	137.186	0.398	0	40	ACAB	
CCN(CC)CC[C@H](N)C(=O)O	19422166	TXJCSRZHJCNEBF-ZETCQYMHSA-N	174.244	0.130	0	40	ACAB	
NOC1CCCC1	19779147	HWWCBAWGNJYHPP-UHFFFAOYSA-N	101.149	0.819	0	40	ACAB	in-vitro
CCOc1ccc(N)cc1C(N)=O	20155768	BNMANAPXWHWJCP-UHFFFAOYSA-N	180.207	0.766	0	40	ACAB	
CN(C)C[C@H]1COCCC1=O	34446499	WORGLPABEQEWTL-ZETCQYMHSA-N	157.213	0.154	0	40	ACAB	
CC(C)(C)c1cnnc(N)n1	34588394	YZJGYNAJPHDUCV-UHFFFAOYSA-N	152.201	0.751	0	40	ACAB	in-vitro
CCC[C@@](C)(NC)C(=O)O	37118416	HVVCAOIEJDVNIH-SSDOTTSWSA-N	145.202	0.849	0	40	ACAB	
O[C@@H]1CC[C@@H]2C[C@H]12	43762485	DXESCHCZVDAYPL-NGJCXOISSA-N	98.145	0.777	0	40	ACAB	
O=C(c1cccs1)N1CC[C@@H](O)C1	61704276	PEKIRRREXNBQOQ-SSDOTTSWSA-N	197.259	0.955	0	40	ACAB	
CCc1nnc(CO)s1	72206859	OYZNJEVCIPDIME-UHFFFAOYSA-N	144.199	0.593	0	40	ACAB	in-vitro
CNc1cc(C)c(CO)cn1	72223049	UMAXOHWKJUGTBG-UHFFFAOYSA-N	152.197	0.924	0	40	ACAB	
C[C@H]1CNC[C@@H]1N(C)C	74941770	WPWPUGYLNCMHFP-BQBZGAKWSA-N	128.219	0.156	0	40	ACAB	in-vitro
C[C@H](O)c1ncc(F)cn1	77028411	QYBNANBJFUDNAI-BYPYZUCNSA-N	142.133	0.669	0	40	ACAB	
CC1(C)NCC[C@H]1O	82411721	JDZXBVUTOWDOLV-RXMQYKEDSA-N	115.176	0.119	0	40	ACAB	in-vitro
CCCc1nc(N)nc(CC)n1	82664561	QGYXXBMBCNUGSA-UHFFFAOYSA-N	166.228	0.969	0	40	ACAB	
CCC(=O)CNC	83961895	INIRAEKEVJJFAU-UHFFFAOYSA-N	101.149	0.185	0	40	ACAB	
Cn1ncc(N)c1C1CC1	85634391	VFEOYJZWXGBUHJ-UHFFFAOYSA-N	137.186	0.880	0	40	ACAB	in-vitro
CN(C(=O)[C@@H]1CSCN1)C1CC1	93405418	AYWOKIPLGSOBHE-ZETCQYMHSA-N	186.280	0.270	0	40	ACAB	in-vitro
O=C(O)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2	104209256	HAQPSNHNVBEWRO-NEVCITSRSA-N	182.175	0.269	0	40	ACAB	
OCCn1nc(C(F)(F)F)cc1O	106385556	SUIKOJPQPXMYLF-UHFFFAOYSA-N	196.128	0.600	0	40	ACAB	
CCOC(=O)c1c(N)ncn1C1CC1	113465805	GYPPHDNSNKQBCH-UHFFFAOYSA-N	195.222	0.977	0	40	ACAB	
CN1CC[C@@H](c2cc(CCO)on2)C1	205701273	HGKIDVFKNQUMFJ-MRVPVSSYSA-N	196.250	0.629	0	40	ACAB	
Nc1ccc(N)c(-n2cnnc2)c1	218716762	URRQRWCQNNGQIP-UHFFFAOYSA-N	175.195	0.432	0	40	ACAB	
O=C1COC[C@H]2C[C@@H]12	224738105	VPHHXXHZFKDQOU-RFZPGFLSSA-N	112.128	0.222	0	40	ACAB	
C[C@@]1(CC(=O)O)CCCN1	228975277	CXUOHJMYKSBRJC-ZETCQYMHSA-N	143.186	0.603	0	40	ACAB	
Cn1ccc2cnc(CO)nc21	238552218	BDBHJYXOHYBNHC-UHFFFAOYSA-N	163.180	0.461	0	40	ACAB	
COC(=O)[C@@H]1C(=O)[C@H]2C=C[C@@]1(C)O2	245240644	QYSBLDMBACXAQP-QIOHGKGESA-N	182.175	0.072	0	40	ACAB	
COC[C@@H](O)CCNC1CSC1	307976495	LLPOZQJLLHYMQL-QMMMGPOBSA-N	191.296	0.089	0	40	ACAB	
C1COC2(CCSC2)O1	161214	RQALKBLYTUKBFV-UHFFFAOYSA-N	146.211	0.866	0	40	ACAB	in-vitro
NC(=O)C[C@H]1C=CCC1	1690618	XAXWNGSRJOPLSP-LURJTMIESA-N	125.171	0.828	0	40	ACAB	
CCN1OC[C@](C)(C(=O)OC)[C@H]1C	5328529	OKWYNOWPEBJYLO-APPZFPTMSA-N	187.239	0.821	0	40	ACAB	
OC[C@@H]1C[C@H]2C[C@@H]1C1(C2)OCCO1	5600063	DGLHNVSVAYWFEH-CIUDSAMLSA-N	184.235	0.768	0	40	ACAB	
C[C@@H](N)COC[C@H]1CCCO1	6678404	LLSWRLZOQCLMJS-HTQZYQBOSA-N	159.229	0.529	0	40	ACAB	
C[C@]1(O)CCC(=O)O1	12953943	WUZOFVDPWQGWAU-RXMQYKEDSA-N	116.116	0.032	0	40	ACAB	
CCC(=O)[C@H](C)N	13356390	QFQPULHETHXBCL-BYPYZUCNSA-N	101.149	0.313	0	40	ACAB	
CN1CCC2=C(CNC2)C1	18562314	AYYHLKRECDVVJT-UHFFFAOYSA-N	138.214	0.222	0	40	ACAB	
CCS(=O)(=O)c1ccc(N)cn1	19426276	LJJBTDYNAGYHRR-UHFFFAOYSA-N	186.236	0.457	0	40	ACAB	
CCOC(=O)CCNCCCOC	19736862	XTIULWPWCRKKBD-UHFFFAOYSA-N	189.255	0.566	0	40	ACAB	
Cc1ccc2c(c1)[C@H](N)C(=O)N2C	19944072	MIHVXRGWIJOXCB-VIFPVBQESA-N	176.219	0.971	0	40	ACAB	in-vitro
C[C@H](Oc1cccc(N)c1)C(N)=O	20388333	QHVAEUSDENYBOO-LURJTMIESA-N	180.207	0.521	0	40	ACAB	
CCC(CC)[C@H](O)CN	28221742	NGNXQZFLANJCHW-SSDOTTSWSA-N	131.219	0.742	0	40	ACAB	in-vitro
N[C@@H]1CCCO1	33358747	KQOATKAFTRNONV-BYPYZUCNSA-N	87.122	0.082	0	40	ACAB	
CCc1nc(C)c(CO)[nH]1	34087371	NRCVBBCKYNCMEV-UHFFFAOYSA-N	140.186	0.773	0	40	ACAB	
O=C(O)C(=O)CCC(F)(F)F	34264115	QEYYZUYXOGLKSR-UHFFFAOYSA-N	170.086	0.983	0	40	ACAB	
CCC[C@@H]1CNCCN1	34454789	FNJWLOHHZVGUIX-SSDOTTSWSA-N	128.219	0.348	0	40	ACAB	in-vitro
O=C(O)c1ccnnc1Cl	64033543	DIIPMDIMBLOAHA-UHFFFAOYSA-N	158.544	0.828	0	40	ACAB	
O=C(O)CNCC(=O)c1ccco1	71791164	PTGKBDBBTWLBAT-UHFFFAOYSA-N	183.163	0.137	0	40	ACAB	
CN(CCN)C[C@@H]1CCCCN1C	79406133	RQVQRMDIDVNBAC-JTQLQIEISA-N	185.315	0.361	0	40	ACAB	
NC[C@@H](O)c1cccc2c1OCC2	82871185	DAISWCUYYGBEDC-SECBINFHSA-N	179.219	0.614	0	40	ACAB	
Nc1cnc(C(=O)O)c(C(=O)O)c1	82874624	WVDZHPOUZQHFDL-UHFFFAOYSA-N	182.135	0.060	0	40	ACAB	
CCN1C(=O)CCC12CCNCC2	83351140	URARMVMNNPKPDI-UHFFFAOYSA-N	182.267	0.751	0	40	ACAB	
NC1=NC[C@@H](Cc2ccccc2)N1	86457870	OZKGTJHTWRZQLA-SECBINFHSA-N	175.235	0.516	0	40	ACAB	
OC[C@H]1COC2(CCNCC2)C1	91305627	AQNXRSGCZNEXPE-QMMMGPOBSA-N	171.240	0.137	0	40	ACAB	
Cc1cnc(C=O)c(C)n1	95762364	PULLDHBRCQKMCY-UHFFFAOYSA-N	136.154	0.906	0	40	ACAB	
CNC[C@H]1CCn2ccnc2C1	98113855	XKNFOLBRZXMDNP-QMMMGPOBSA-N	165.240	0.665	0	40	ACAB	in-vitro
OC1(O)CC[C@H]2CC[C@H]1C2	100012209	XARWQKZGAISNQF-RQJHMYQMSA-N	142.198	0.877	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	100428890	JSYLGUSANAWARQ-VWDOSNQTSA-N	155.197	0.444	0	40	ACAB	in-vitro
N[C@@H]1C[C@H]2CCCCN2C1	101383615	DNWGGLVQANNAHV-HTQZYQBOSA-N	140.230	0.572	0	40	ACAB	in-vitro
CNC(=O)c1cnco1	144613328	YKJFVDFPTHDPNO-UHFFFAOYSA-N	126.115	0.034	0	40	ACAB	
C[C@@H]1CCN(C)[C@@H](C(=O)O)C1	202301306	RZIWEWJJKJVNCK-RNFRBKRXSA-N	157.213	0.801	0	40	ACAB	
COCCCN[C@@H]1CCC[C@@H]1N	218869763	IBTCWGDXMUHYTB-DTWKUNHWSA-N	172.272	0.492	0	40	ACAB	
CCO[C@H]1C[C@H](NN)C1	238855211	QSNOVFKYDUZEOS-IZLXSQMJSA-N	130.191	0.017	0	40	ACAB	
Cc1cnn([C@@H]2COC[C@@H]2O)c1	306206039	ZQMIALXBGSALGX-SFYZADRCSA-N	168.196	0.124	0	40	ACAB	
O=c1cccnn1C[C@H]1CCOC1	307409816	NUZYIUUAOWXOEK-MRVPVSSYSA-N	180.207	0.280	0	40	ACAB	
Cn1cccc1[C@H]1CNC[C@H]1CO	409424282	XWBFZZXPQGKHSW-IUCAKERBSA-N	180.251	0.320	0	40	ACAB	
NC[C@]12CCCN1CC(F)(F)C2	575440857	PFUZGLKIGLJUNK-SSDOTTSWSA-N	176.210	0.819	0	40	ACAB	
O[C@H]1CC[C@H]1Nc1ncccn1	585297454	DJJJTOHONRKFGQ-RQJHMYQMSA-N	165.196	0.412	0	40	ACAB	
Cc1c(F)c(C(=O)O)nn1C	642881981	OHZISQSQDSSCHR-UHFFFAOYSA-N	158.132	0.566	0	40	ACAB	
O=C(c1csnn1)N1CCOCC1	1403376	BPUDGPLMUNVDOA-UHFFFAOYSA-N	199.235	0.011	0	40	ACAB	
C[C@H]1CCCN[C@H]1C(=O)O	2244279	BGYDRACYCBSXEE-NTSWFWBYSA-N	143.186	0.459	0	40	ACAB	in-vitro
Nc1cccc([C@H](N)CC(=O)O)c1	2586191	NIEQINCXCDEGNJ-MRVPVSSYSA-N	180.207	0.743	0	40	ACAB	
N[C@H]1CCC[C@@H]1CC(=O)O	4202470	IMDAVSSIQLXONL-RITPCOANSA-N	143.186	0.589	0	40	ACAB	
CCN(CC)c1ncnc2n[nH]nc12	4430672	TUCVISDJZXOOSV-UHFFFAOYSA-N	192.226	0.594	0	40	ACAB	
O=C1N=C(O)[C@@H](F)CN1	5134829	RAIRJKWTBBDDAR-REOHCLBHSA-N	132.094	0.004	0	40	ACAB	world
N[C@@H]1CCC[C@@H]2CC[C@@H](N)[C@H]12	5600318	FPLBMCXCWOLOGR-BGZDPUMWSA-N	154.257	0.851	0	40	ACAB	
C[C@@H](O)CCC(=O)O	6036206	FMHKPLXYWVCLME-SCSAIBSYSA-N	118.132	0.232	0	40	ACAB	in-vivo
O=C(O)[C@@H]1C[C@H](N2CCCCC2)CN1	59480850	NPZYGMDQFMWGGJ-IUCAKERBSA-N	198.266	0.287	0	40	ACAB	
CCc1nc(N)nc(SC)n1	72417650	NSMIVJRFCKTAGS-UHFFFAOYSA-N	170.241	0.738	0	40	ACAB	in-vitro
Cn1ncc2c1CC[C@@H](O)C2	75945108	BGAIJZKUULIPQH-SSDOTTSWSA-N	152.197	0.270	0	40	ACAB	
C[C@H]1C[C@H](CCO)CCN1	81970494	ZIJIREYONGUZEY-YUMQZZPRSA-N	143.230	0.757	0	40	ACAB	
Cc1ccc(CN)[nH]1	83267244	QZCHWUDXRODWKU-UHFFFAOYSA-N	110.160	0.782	0	40	ACAB	
CCOC(=O)c1cc(O)nn1CC	94568753	DTJVQCWHVYPJPB-UHFFFAOYSA-N	184.195	0.785	0	40	ACAB	
FCC1[C@@H]2CNC[C@@H]12	100495495	IMMWJRVCHSZLCT-WDSKDSINSA-N	115.151	0.421	0	40	ACAB	
NCCN1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1	100650791	JYBOLLMJVUEENF-AXTSPUMRSA-N	182.267	0.054	0	40	ACAB	
COC(=O)C1C[C@@H]2COC[C@@H](C1)C2=O	103707630	DSUVBQLGYGGODF-HTQZYQBOSA-N	198.218	0.401	0	40	ACAB	
NNc1ccc2c(n1)CCNC2	104565776	JOWRTIQCEFDDSX-UHFFFAOYSA-N	164.212	0.013	0	40	ACAB	
Cc1cccc2c1N(C)C[C@H](N)[C@H]2O	216593997	VXDMQMUDOSCPPO-ONGXEEELSA-N	192.262	0.806	0	40	ACAB	
C[C@H]1CCNC[C@H]1C(=O)N(C)C	217781372	IJVMQWQUSSPNMT-JGVFFNPUSA-N	170.256	0.320	0	40	ACAB	
CO[C@@H]1COc2ccnn2C1	2088617677	RSHKESSQCFYIJL-LURJTMIESA-N	154.169	0.291	0	40	ACAB	
CC(=O)O[C@H]1CS[C@H](C(=O)O)O1	403173	WRUGSNIJLUOGQF-INEUFUBQSA-N	192.192	0.050	0	40	ACAB	in-vitro
Nc1ncnc(N)c1Br	1020105	WEQDWMONNXSLMK-UHFFFAOYSA-N	189.016	0.404	0	40	ACAB	
CC(=O)c1cc(C)nc(N)n1	1593935	ZXZRFUHHIPJFTI-UHFFFAOYSA-N	151.169	0.570	0	40	ACAB	
CC[C@@](N)(C(=O)O)C(C)C	2048196	ZREHYDMEQQDRGS-ZETCQYMHSA-N	145.202	0.835	0	40	ACAB	in-vitro
c1cc(CNc2ncn[nH]2)ccn1	5395339	NJSXHDJFNJXUBR-UHFFFAOYSA-N	175.195	0.812	0	40	ACAB	
O=c1[nH]c2ncccc2c2[nH]ncc12	6251677	SKGZPXHLQGPWAW-UHFFFAOYSA-N	186.174	0.799	0	40	ACAB	
CC1=NNc2nonc2N=C1C	6764041	FYLIOQLJPGERBD-UHFFFAOYSA-N	165.156	0.963	0	40	ACAB	
CCOC(=O)[C@@H]1CCCN(C(=N)N)C1	14607244	SZCYMZXHVPIMFH-SSDOTTSWSA-N	199.254	0.155	0	40	ACAB	
Nc1nnnc2ccccc12	20981139	KFTFNTPGDZCQSP-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	
COC(=O)CCCN1CCOCC1	22538787	QZYHXBPEHSABEW-UHFFFAOYSA-N	187.239	0.272	0	40	ACAB	
O=c1cc(-c2cccnc2)nc[nH]1	26420680	VHXOIGBNHXBUTI-UHFFFAOYSA-N	173.175	0.832	0	40	ACAB	
Cc1cc(-c2nnc(N)o2)n(C)n1	26423855	SLTNDUHRCWOGNQ-UHFFFAOYSA-N	179.183	0.361	0	40	ACAB	in-vitro
NC1=N[C@@H](c2ccccc2)CN1	27712278	BHUSOIQBDQNPAZ-MRVPVSSYSA-N	161.208	0.646	0	40	ACAB	
CN1CCC(NC2CCOCC2)CC1	36304670	ZDFIDHMAVMCLNE-UHFFFAOYSA-N	198.310	0.849	0	40	ACAB	
N[C@@H](CO)c1ccc(F)cc1F	36949542	QILCOZXXFOLWRN-QMMMGPOBSA-N	173.162	0.957	0	40	ACAB	
CN1CCC(NC[C@H]2CCOC2)CC1	37267074	KGFWVMSYRHWCOM-SNVBAGLBSA-N	198.310	0.707	0	40	ACAB	
NC(=O)C[C@H](N)C1CCCC1	44252837	MZHUISGHEQKEPC-ZETCQYMHSA-N	156.229	0.379	0	40	ACAB	
Cc1cc(CNN)ccn1	49581946	RIKMSCWREYJNKE-UHFFFAOYSA-N	137.186	0.353	0	40	ACAB	
CC(=O)[C@@H](C)S(C)(=O)=O	54929912	MJYQEZPRSQWMAO-RXMQYKEDSA-N	150.199	0.009	0	40	ACAB	
CN(C)C(=O)[C@@H]1CCC[C@@H](N)C1	55086527	QCXYZVDUCFHTTO-HTQZYQBOSA-N	170.256	0.592	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCc2cn[nH]c2C1	71790288	VCXZEBSPOSHKAN-LURJTMIESA-N	180.207	0.688	0	40	ACAB	in-vitro
CC(=O)[C@H](C)NC(=O)C(F)(F)F	72206840	TYNZUDVMOUODPB-VKHMYHEASA-N	183.129	0.642	0	40	ACAB	
Cc1cccc(-n2ncc(N)n2)n1	74308787	YLTWSPQLKYILMI-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
C[C@H](N)CO[C@H]1CCOC1	74923642	XYMTXWOHZOBDGQ-BQBZGAKWSA-N	145.202	0.139	0	40	ACAB	in-vitro
CN1CCC[C@H]1COCC(=O)O	79394081	XSKIQHADUCAPDR-ZETCQYMHSA-N	173.212	0.182	0	40	ACAB	
Cc1cncc(C[C@H](N)C(=O)O)c1	82396622	CPKQBVYCIFWHTC-QMMMGPOBSA-N	180.207	0.344	0	40	ACAB	
NS(=O)(=O)CC1CCC1	83141899	GUQHLYHTAZNLQX-UHFFFAOYSA-N	149.215	0.075	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCC[S@@]1=O	85399346	MGHLOBWXAMHQQH-GPXNAGAYSA-N	162.210	0.071	0	40	ACAB	
C[C@H]1CC[C@]1(CN)C(=O)O	85630387	BVWWIXJRVLPJEU-CAHLUQPWSA-N	143.186	0.446	0	40	ACAB	in-vitro
O=C(C1CC1)N1CC[C@H]2CC[C@@H](C1)N2	96058544	HWUTYHQWWWEANL-ZJUUUORDSA-N	194.278	0.749	0	40	ACAB	
C1NC[C@@H]2[C@H]1C[C@H]1CCN12	101273888	UHXHEZZUORBPBE-XLPZGREQSA-N	138.214	0.052	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CCCCN2C1	101383600	PTTFWJPLXOUJMB-HTQZYQBOSA-N	169.224	0.945	0	40	ACAB	in-vitro
C[C@@H](N)c1ccc(O)c(C(N)=O)c1	104403653	UGFNILNKUMTDML-RXMQYKEDSA-N	180.207	0.511	0	40	ACAB	
COC(=O)c1ccn([C@H](C)C(=O)O)n1	104528244	FLHJDJNWSSNHDZ-RXMQYKEDSA-N	198.178	0.315	0	40	ACAB	
N[C@H]1CC[C@@H]2CCCN2C1	104568427	DPBJLNMVJTYHJR-YUMQZZPRSA-N	140.230	0.572	0	40	ACAB	
C[C@H]1C[C@@H](O)[C@@H](C)N1	217869359	UDVPDDAIPDEMDZ-KVQBGUIXSA-N	115.176	0.118	0	40	ACAB	
N[C@@H]1CCC[C@@H]1NC[C@@H]1CCCO1	218869220	XFGOELUZRHAZLC-AEJSXWLSSA-N	184.283	0.635	0	40	ACAB	
COc1cc(OC)cc(C(=N)N)c1	1437486	QRVKAODVZAZVOX-UHFFFAOYSA-N	180.207	0.988	0	40	ACAB	in-vitro
Cc1c[n+]([O-])cc(C)c1N	1561165	KSCISWVBHBEGGG-UHFFFAOYSA-N	138.170	0.519	0	40	ACAB	in-vitro
CCCNc1nnnn1CCC	1712719	ZRJYFAAZUVISFB-UHFFFAOYSA-N	169.232	0.905	0	40	ACAB	
CS(=O)(=O)NCc1ccccc1	3157602	JPZKJABGOSPYDD-UHFFFAOYSA-N	185.248	0.736	0	40	ACAB	in-vitro
CC[C@@](C)(N)P(=O)(O)O	4283486	VXLFIQRFFTWWCL-BYPYZUCNSA-N	153.118	0.249	0	40	ACAB	
O=C(O)CNCc1ccccc1F	4670114	IHEGXQRJGUZMSF-UHFFFAOYSA-N	183.182	1.000	0	40	ACAB	
CN(C)[C@H]1[C@@H](CO)[C@H](CO)C1(C)C	5340755	WUUMDPOMYPNVDN-CIUDSAMLSA-N	187.283	0.173	0	40	ACAB	
O=Cc1c(O)oc(=O)c2cccnc12	5763892	MYKAQKWJXKOWDJ-UHFFFAOYSA-N	191.142	0.706	0	40	ACAB	
O=C1NC(=O)[C@@H](c2cccs2)N1	5770629	XQZQMAOUAIJWOX-RXMQYKEDSA-N	182.204	0.629	0	40	ACAB	
CC[C@H](C)NC(=O)[C@H]1CCC(=O)N1	6358290	YYXVKJDCKWHFQN-NKWVEPMBSA-N	184.239	0.180	0	40	ACAB	
CC(=O)Cn1cc(C)cn1	12398514	IVGDSBGXRIJHDX-UHFFFAOYSA-N	138.170	0.781	0	40	ACAB	
COCCNC(=S)N1CCCC1	13825777	SINYEXBUXFEYQX-UHFFFAOYSA-N	188.296	0.603	0	40	ACAB	
COC/C=C(\COC)OC	17313023	GDUBNMHYTGXDCU-QPJJXVBHSA-N	146.186	0.810	0	40	ACAB	
COC(=O)C[C@](C)(N)C(C)C	17503476	NPVHOSKWGXNBKQ-QMMMGPOBSA-N	159.229	0.923	0	40	ACAB	
CN[C@H]1CCSC1	19255914	ZRMIZYDPXOJIRT-YFKPBYRVSA-N	117.217	0.711	0	40	ACAB	in-vitro
c1cc([C@H]2CNCCO2)ncn1	19686844	SUFZSYPRKXTQKW-MRVPVSSYSA-N	165.196	0.138	0	40	ACAB	
COCCCN1[C@H](C)CNC[C@H]1C	19801230	DPSUQWDRXJRCAK-NXEZZACHSA-N	186.299	0.705	0	40	ACAB	
N[C@H]1CCCc2nccnc21	20973721	ABSBOMCIPXOKJL-LURJTMIESA-N	149.197	0.813	0	40	ACAB	
CN1CCN(C(=O)C2CCC2)CC1	33018964	QBKZMBSSGLXGHQ-UHFFFAOYSA-N	182.267	0.561	0	40	ACAB	
O=c1c2sccc2ncn1CCO	35200207	IHIQFJGZEZXVNG-UHFFFAOYSA-N	196.231	0.450	0	40	ACAB	in-vitro
NC[C@H]1CCCC[C@@H]1C(=O)O	39066684	XOISOAJGMXHXPL-RQJHMYQMSA-N	157.213	0.836	0	40	ACAB	
NC(=O)[C@@H]1CCCN1CC1CC1	39115837	YBLZWBIWBBPJLF-QMMMGPOBSA-N	168.240	0.346	0	40	ACAB	
CC(C)C[C@@H](CN)CO	51690047	JMGASEAIRBNJHL-ZETCQYMHSA-N	131.219	0.600	0	40	ACAB	in-vitro
CCN(CC)CCO[C@@H]1CCNC1	51782556	YUEZSYRTENWHAQ-SNVBAGLBSA-N	186.299	0.707	0	40	ACAB	in-vitro
CCn1cc(CCO)cn1	53751892	GQXSHPZGPIOSHQ-UHFFFAOYSA-N	140.186	0.438	0	40	ACAB	in-vitro
NC[C@@H]1C[C@H]1C1CC1	54587169	BYYWMKYHSJUWJR-BQBZGAKWSA-N	111.188	0.991	0	40	ACAB	
C[C@@H]1CCN[C@H]([C@@H](C)O)C1	69940101	SXOPRLKJOAEPBP-PRJMDXOYSA-N	143.230	0.755	0	40	ACAB	in-vitro
CCOCC[C@@H](NC(C)=O)C(=O)O	69947523	BDLCJMBRVCXPAZ-SSDOTTSWSA-N	189.211	0.002	0	40	ACAB	
CNC(=O)C[C@H](C)[C@H](N)C(C)C	72208171	CJJHNJKBRHOINR-IONNQARKSA-N	172.272	0.742	0	40	ACAB	
CC[C@H](O)[C@@H](N)C(C)C	72208936	NCVQJHWZYWTJHX-BQBZGAKWSA-N	131.219	0.741	0	40	ACAB	
COC(=O)CNC(=O)NCC(C)C	79124185	IAKNAYKBRAQTQA-UHFFFAOYSA-N	188.227	0.115	0	40	ACAB	
CC(C)CN1CCC[C@H](CN)C1=O	83965172	FTKLEZQIYCWRJZ-SECBINFHSA-N	184.283	0.840	0	40	ACAB	
O=Cc1cn(C[C@H]2CCOC2)nn1	85271956	OPDZBGGBQZXIER-SSDOTTSWSA-N	181.195	0.127	0	40	ACAB	
O=C(O)CC1=COCC1	85397165	PPBPNESOIGNZRH-UHFFFAOYSA-N	128.127	0.765	0	40	ACAB	
Nc1ncccc1N1CCOCC1	95348353	KSRWGJRHJUQFTH-UHFFFAOYSA-N	179.223	0.500	0	40	ACAB	in-vitro
CCOC1(OCC)C[C@@H]1C(=O)O	96509500	UKZQZHVVHQLPCW-ZCFIWIBFSA-N	174.196	0.860	0	40	ACAB	
CCOC1(OCC)C[C@H]1N	96509503	AUBAHJOVNOHOEV-ZCFIWIBFSA-N	145.202	0.487	0	40	ACAB	
COc1cc(OC)c(CO)cc1CO	96509958	IPHFECISGLOJCS-UHFFFAOYSA-N	198.218	0.688	0	40	ACAB	
COC(=O)[C@@]1(C)CC[C@@H](N)C1	107455896	DYXKGUVHXWEDTR-SVRRBLITSA-N	157.213	0.677	0	40	ACAB	
COC(=O)[C@]12CC[C@]1(C(=O)O)C2	139933342	ZRUIUIVTEFLETK-HTQZYQBOSA-N	170.164	0.414	0	40	ACAB	
O[C@@H]1CCCCC12OCCO2	143053012	ULFJQQOXMQRFTN-SSDOTTSWSA-N	158.197	0.664	0	40	ACAB	in-vitro
NC[C@@H](C(N)=O)C1CCCCC1	215242037	ATKMWZFMSFAZHE-MRVPVSSYSA-N	170.256	0.627	0	40	ACAB	
CC(C)(CC1CNC1)C(=O)O	216014090	RMTQJSSWRSUQPA-UHFFFAOYSA-N	157.213	0.707	0	40	ACAB	
O=C(O)[C@H]1CCO[C@H]1C(F)F	225755345	OATVWVZOICMSDK-IUYQGCFVSA-N	166.123	0.741	0	40	ACAB	
CC[C@@]1(C)C[C@]1(N)CN	256052998	PPFBATKBRZNGPO-BQBZGAKWSA-N	128.219	0.463	0	40	ACAB	
OCc1cn(C2CSC2)nn1	256054350	VYUCFSZZJTZHJM-UHFFFAOYSA-N	171.225	0.058	0	40	ACAB	
CC1(C)C[C@]12COCCN2	256054884	YDZIZSRXHVJUGY-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	
CO[C@@H]1CNCC[C@@]12CCCO2	257222030	DRPKJXNVXQRNKQ-BDAKNGLRSA-N	171.240	0.544	0	40	ACAB	
COC(=O)c1cc(F)cc(N)n1	307205262	ADZISXFUKOJDFY-UHFFFAOYSA-N	170.143	0.590	0	40	ACAB	
O=C(N[C@@H]1CC[C@H]1O)c1ccncc1	335485721	HBIHKQSPGHSNTC-RKDXNWHRSA-N	192.218	0.335	0	40	ACAB	
Oc1ccccc1N[C@H]1COC[C@H]1O	585382467	OEOCGYANBDAODD-WCBMZHEXSA-N	195.218	0.564	0	40	ACAB	
CN(C)c1nc2ccccc2n1N	52962	BWZNPLFAPWFMPY-UHFFFAOYSA-N	176.223	0.816	0	40	ACAB	
Cn1nnnc1-c1ccccn1	493776	QRBRVZCEKCBURQ-UHFFFAOYSA-N	161.168	0.272	0	40	ACAB	
Cc1ccc(O)c(S(=O)(=O)O)c1	1687193	AXZKCQSGDARVRL-UHFFFAOYSA-N	188.204	0.947	0	40	ACAB	
C[C@H]1[C@@H](O)C[C@@H](C)CN1C	4343859	FYSXYJLZTKYTDU-CSMHCCOUSA-N	143.230	0.707	0	40	ACAB	
C[C@H]1NCc2c(N)ncnc21	4823111	PTVQCMGWHUOTOQ-SCSAIBSYSA-N	150.185	0.223	0	40	ACAB	
CC(=O)Nc1cc(C(=O)O)n(C)n1	12396476	YENUAZCUKMBNQK-UHFFFAOYSA-N	183.167	0.077	0	40	ACAB	in-vitro
O=C(O)C1(N2CCOCC2)CCCC1	20442025	DLADBNOHUDFBRV-UHFFFAOYSA-N	199.250	0.716	0	40	ACAB	biogenic,in-vitro
C[C@H]1CN(C2CC2)C[C@@H]1N	20775031	KJSCOXHVQCIXQY-XPUUQOCRSA-N	140.230	0.428	0	40	ACAB	in-vitro
Clc1cc(N2CCNCC2)ncn1	26442175	YUDWNXPKSXBXBB-UHFFFAOYSA-N	198.657	0.540	0	40	ACAB	in-vitro
CC(=O)c1cccc(=O)[nH]1	34549343	CIIWHGYBKQFRJT-UHFFFAOYSA-N	137.138	0.578	0	40	ACAB	
CC(C)N1CCN(C(C)(C)CN)CC1	36170668	LKOITKUFFQGGDT-UHFFFAOYSA-N	199.342	0.750	0	40	ACAB	
CCc1cc(=O)[nH]c(CC)n1	36755188	WZDLZEZYJHCJRC-UHFFFAOYSA-N	152.197	0.895	0	40	ACAB	
C=CC(=O)N1CCCC[C@H]1C(=O)OC	37829682	FCVGSWRHGHEMAG-QMMMGPOBSA-N	197.234	0.727	0	40	ACAB	
NC[C@@H]1CCCN1CC1CC1	39781751	QFIYFROFRTUSPW-VIFPVBQESA-N	154.257	0.820	0	40	ACAB	
CNc1ccc(C)nn1	41045015	HYZCFRINYLXCRX-UHFFFAOYSA-N	123.159	0.827	0	40	ACAB	in-vitro
CCOC(=O)CN1CCC[C@@H](O)C1	42222634	UFPOXIDCAFAGCW-MRVPVSSYSA-N	187.239	0.006	0	40	ACAB	in-vitro
c1cn([C@@H]2CCCNC2)cn1	42290498	UYOZDXASYOYYCF-MRVPVSSYSA-N	151.213	0.808	0	40	ACAB	in-vitro
CN(C)C(=O)[C@H]1CCCC[C@H]1N	55086522	WIMKZTVEYYBVAS-JGVFFNPUSA-N	170.256	0.592	0	40	ACAB	
NC[C@@H](CC(=O)O)c1ccncc1	58519482	FAHJINDDPKCKIR-MRVPVSSYSA-N	180.207	0.599	0	40	ACAB	
N=c1nc2ccccn2s1	82408131	HSQPLVPMUWGAFB-UHFFFAOYSA-N	151.194	0.875	0	40	ACAB	in-vitro
O=S1(=O)CCC[C@@]2(CCCN2)C1	83277384	LRFPUMKEYGKTSR-QMMMGPOBSA-N	189.280	0.317	0	40	ACAB	
CCS(=O)(=O)CC1(C(=O)O)CC1	96532035	DFRHMLLORPBRPI-UHFFFAOYSA-N	192.236	0.286	0	40	ACAB	
Nc1ccc(N2CCC2)nc1	98213462	XOJOZVHJEPMZQT-UHFFFAOYSA-N	149.197	0.874	0	40	ACAB	
CC[C@H](C)[C@H]1NC(=O)[C@@H](C(C)=O)C1=O	100272011	KLBSRSYHIIAQTG-APQOSEDMSA-N	197.234	0.305	0	40	ACAB	in-vitro
CC(=O)O[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1O	101276050	MSCBGXHSESXOII-XSPKLOCKSA-N	170.208	0.709	0	40	ACAB	
C[C@@H](NN)c1cc(O)cc(O)c1	104570139	SRBKMTKDEDLJED-RXMQYKEDSA-N	168.196	0.622	0	40	ACAB	
O=C(CO)C1CCC1	114745893	BWZZTAJBZYEIHJ-UHFFFAOYSA-N	114.144	0.348	0	40	ACAB	
CN(C)C1CCC(N)(C(=O)O)CC1	217779889	WFOKGHJOJBCCHO-UHFFFAOYSA-N	186.255	0.273	0	40	ACAB	
CO[C@@H]1CC[C@H]1C(=O)O	223731673	XNZZCIUDRKWFTF-RFZPGFLSSA-N	130.143	0.496	0	40	ACAB	
CC(C)(C)[C@H]1CCNC(N)=N1	232519058	AJHPUCVFSDNKLN-ZCFIWIBFSA-N	155.245	0.709	0	40	ACAB	
C[C@@]1(O)CCC12COC2	953002025	CEYMXJYNBXQEFH-ZCFIWIBFSA-N	128.171	0.548	0	40	ACAB	
Cn1ncnc1CO[C@H]1CCOC1	1848823003	MAPVBEOUNFJVJQ-ZETCQYMHSA-N	183.211	0.121	0	40	ACAB	
COc1nc(C)cc(C)c1C(N)=O	52684	BMAYYMBLHFWNII-UHFFFAOYSA-N	180.207	0.806	0	40	ACAB	
COC(=O)c1ccc2c(c1)no[n+]2[O-]	182535	RNWZDPNHUZUYQZ-UHFFFAOYSA-N	194.146	0.248	0	40	ACAB	
NC(=O)c1nnsc1Cl	1417140	WGFUAJNREFNKPN-UHFFFAOYSA-N	163.589	0.290	0	40	ACAB	
CCC[C@H]1N[C@@H](C(=O)O)CS1	1605119	QIJPWSGHURHDHJ-RITPCOANSA-N	175.253	0.902	0	40	ACAB	
COC(=O)[C@@H]1C=CC[C@H](C(=O)OC)C1	1669147	FMEGVOCGASPFSX-SFYZADRCSA-N	198.218	0.915	0	40	ACAB	
OCCNCc1ccsc1	7524971	QAXSMAOCBFMSNC-UHFFFAOYSA-N	157.238	0.830	0	40	ACAB	in-vitro
CCOC(=O)c1c(C)cnnc1O	17108643	IMTQDCLKSQTDOQ-UHFFFAOYSA-N	182.179	0.667	0	40	ACAB	
Nc1cc2[nH]cnc2cn1	18544032	SLKBJTSZBVISAO-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	
CC(C)CC(=O)N[C@H]1CCCNC1	19404962	YWIVFIVWFMBSQW-VIFPVBQESA-N	184.283	0.901	0	40	ACAB	
CN(C)C(=O)CNCc1ccccc1	20038296	FLQLXQKNQHVNDZ-UHFFFAOYSA-N	192.262	0.864	0	40	ACAB	
CN(C)CC(C)(C)CNC(N)=S	20586244	GJYPZDJSYRBASI-UHFFFAOYSA-N	189.328	0.407	0	40	ACAB	in-vitro
CN(CC(=O)O)C(=O)c1ccncc1	22149061	HWLLCSPTXICKQO-UHFFFAOYSA-N	194.190	0.238	0	40	ACAB	
COC[C@@H](O)CNCc1ccccc1	26897422	RGOHKJXNUBPFJD-NSHDSACASA-N	195.262	0.784	0	40	ACAB	
C1OCN2CSC[C@@H]12	31749873	NIWQNVNAIJTMCP-RXMQYKEDSA-N	131.200	0.349	0	40	ACAB	
Cc1cccc(OCCO)n1	34113980	VDXUPYMFLZWELX-UHFFFAOYSA-N	153.181	0.761	0	40	ACAB	
Cc1ncsc1CC(N)=O	34450913	ODYSYKNRCPOVRB-UHFFFAOYSA-N	156.210	0.479	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](C)CCN1	34574636	UVTHKRCWRWDFDF-RQJHMYQMSA-N	157.213	0.548	0	40	ACAB	
CN(C)CCOc1ccc(N)nc1	40239817	NQPXTODBJVFZKY-UHFFFAOYSA-N	181.239	0.604	0	40	ACAB	
COc1cc(C(=O)O)nc(C)n1	45793067	FCCBFMJPSZQKJK-UHFFFAOYSA-N	168.152	0.492	0	40	ACAB	
CC(C)(C)c1ncc(C(=O)O)c(=O)[nH]1	50102988	RDDHKQOBGMNPLD-UHFFFAOYSA-N	196.206	0.766	0	40	ACAB	
Cn1ncnc1CNC1CCCC1	54498574	IILNLXAHAPPENI-UHFFFAOYSA-N	180.255	0.847	0	40	ACAB	
CC1=NN(C2=NC(=O)CS2)C(=O)C1	59596870	YKPWRAAMDHJYNS-UHFFFAOYSA-N	197.219	0.224	0	40	ACAB	
c1n[nH]cc1[C@H]1CCCN1	62775459	XKYLOHBQOURYOK-SSDOTTSWSA-N	137.186	0.834	0	40	ACAB	in-vitro
CC1=CC[C@H]([SH](=O)=O)C=C1	64219778	UYVUDGVQNGFCMP-SSDOTTSWSA-N	158.222	0.873	0	40	ACAB	
Cn1cncc1C(=O)N1CCCC1	82300711	MCKZGHUBHKULKE-UHFFFAOYSA-N	179.223	0.656	0	40	ACAB	
C1CO[C@@H](C2CC2)CCN1	82838582	YQLRVXBRPPONIT-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	
CCC(=O)c1nnc[nH]1	83745671	LRRQOKCTIMDAOG-UHFFFAOYSA-N	125.131	0.397	0	40	ACAB	
O[C@H]1C[C@H]2CC[C@H]1O2	100012240	DXJWCIYSWHNWHQ-NGJCXOISSA-N	114.144	0.299	0	40	ACAB	in-vitro
O=Cc1cc(F)c[nH]c1=O	104706192	UGUMDBIPWUSHGT-UHFFFAOYSA-N	141.101	0.327	0	40	ACAB	
NC(=O)C[C@H]1CCCNCC1	108331634	LAWLDZFDAGIUGJ-ZETCQYMHSA-N	156.229	0.252	0	40	ACAB	
N[C@H]1Nc2ccccc2C1=O	140048441	ZIOFTLXRFSWDAJ-QMMMGPOBSA-N	148.165	0.580	0	40	ACAB	
C[C@H]1NCCC[C@H]1C(=O)NC1CC1	217531464	LPABOCORWYQVNX-VXNVDRBHSA-N	182.267	0.653	0	40	ACAB	
NCC(=O)N1C2CCC1CC2	225816179	BLOJKGPHTWBLHR-UHFFFAOYSA-N	154.213	0.099	0	40	ACAB	
OC[C@H]1CCCc2c[nH]nc2C1	575425802	WYUKYHVOGKIUBI-ZETCQYMHSA-N	166.224	0.897	0	40	ACAB	
O=C(N[C@H]1CC[C@@H]1O)c1ccncc1	585297594	HBIHKQSPGHSNTC-IUCAKERBSA-N	192.218	0.335	0	40	ACAB	
O=C(N[C@H]1CC[C@H]1O)c1cccnc1	585298417	VJYOGXJLZGWIRS-DTWKUNHWSA-N	192.218	0.335	0	40	ACAB	
O=C1Nc2ccc(F)cc2[C@@H]1O	111128	XYDTZHMQTYEJQN-ZETCQYMHSA-N	167.139	0.811	0	40	ACAB	in-vitro
O=C1CCN[C@@H]2CCC[C@@H]12	1235045	ARUFORLDGOXCSV-RNFRBKRXSA-N	139.198	0.718	0	40	ACAB	in-vitro
CNCC(=O)C(C)(C)C	1296172	LNRRSAKKUZXZDX-UHFFFAOYSA-N	129.203	0.821	0	40	ACAB	
Cc1cccn2c(O)cc(=O)nc12	1302386	YIWSSPXQQOVIMZ-UHFFFAOYSA-N	176.175	0.709	0	40	ACAB	
NC(=O)N[C@@H]1OC(=O)c2ccccc21	1384844	KPXDBVRJIYDAHI-SSDOTTSWSA-N	192.174	0.524	0	40	ACAB	
CC(C)(C)N1C(=O)NCS1(=O)=O	1574722	FYAJSTPRTOWXTB-UHFFFAOYSA-N	192.240	0.097	0	40	ACAB	
Cc1nnsc1SCCN	2557483	JNWPIAXWCIHVJL-UHFFFAOYSA-N	175.282	0.897	0	40	ACAB	
Cc1nonc1CSCC(=O)O	4384220	PNNIHSFKFPYVMU-UHFFFAOYSA-N	188.208	0.696	0	40	ACAB	
C[C@H]1C[C@H](C(=O)O)N[C@@H]1C	4683407	KXOFWLUIYMOGME-KVQBGUIXSA-N	143.186	0.458	0	40	ACAB	
O=C1N=C(O)[C@H](F)CN1	5157164	RAIRJKWTBBDDAR-UWTATZPHSA-N	132.094	0.004	0	40	ACAB	world
CNc1nc(C)c(C)c(=O)[nH]1	5176264	IFOLNWVBRSCJOJ-UHFFFAOYSA-N	153.185	0.428	0	40	ACAB	
COC(=O)C/C=C\CC(=O)OC	5249303	CPSQPCGPYWRIPB-ARJAWSKDSA-N	172.180	0.669	0	40	ACAB	
CC(C)CC(=O)N[C@@H](C)C(=O)O	5360064	OJPSNARFDYTAEN-LURJTMIESA-N	173.212	0.622	0	40	ACAB	endogenous,in-man
C[C@H](N)c1nccn1C	11848550	ADIMIJGUVBPQPB-YFKPBYRVSA-N	125.175	0.440	0	40	ACAB	in-vitro
Nc1cnn(C[C@@H]2CCOC2)c1	12398983	PZKAJXOKSGTLNG-ZETCQYMHSA-N	167.212	0.502	0	40	ACAB	
CC[C@H]1C(=O)NC[C@@H]1C	16696622	BQFBBOGYICCLDL-NTSWFWBYSA-N	127.187	0.779	0	40	ACAB	
C1CNC[C@H]([C@@H]2CCO2)C1	23890981	GHGLJFQALAXWKZ-SFYZADRCSA-N	141.214	0.775	0	40	ACAB	
CNC(=O)CN1CCCCCC1	32668101	BKCGBGGLOJSPJA-UHFFFAOYSA-N	170.256	0.608	0	40	ACAB	
CCOC(=O)c1csc(=O)[nH]1	34514676	FISQGIBFVQGVPZ-UHFFFAOYSA-N	173.193	0.613	0	40	ACAB	in-vitro
O=c1oc2ccccc2n1CCCO	35649967	PNPDJORVEQMXOW-UHFFFAOYSA-N	193.202	0.977	0	40	ACAB	in-vitro
O=c1ccccn1CCCO	35650048	QLAGPCJUAFNZGR-UHFFFAOYSA-N	153.181	0.231	0	40	ACAB	in-vitro
Cc1cccc(C(N)=O)n1	36378533	YIQXUVPRCWNHPP-UHFFFAOYSA-N	136.154	0.489	0	40	ACAB	in-vitro
Cc1nc([C@@H](C)N)no1	36762389	UMGKLJLCSFKQCJ-GSVOUGTGSA-N	127.147	0.398	0	40	ACAB	in-vitro
CCOC(=O)[C@@]12C[C@@H]1COC2=O	39168355	FZNZMKYHAARKOO-SVGQVSJJSA-N	170.164	0.113	0	40	ACAB	
OC[C@H]1COc2ccccc2N1	40564449	HGLQOUQCZZTDIV-ZETCQYMHSA-N	165.192	0.852	0	40	ACAB	in-vitro
COC(=O)N1CC[C@H](CN)C1	50246412	CSHBJCPDOQRAEV-ZCFIWIBFSA-N	158.201	0.033	0	40	ACAB	in-vitro
C1CN(CC2CCOCC2)CCN1	52170969	XVQLGUIPBIHANF-UHFFFAOYSA-N	184.283	0.318	0	40	ACAB	in-vitro
CCOC(=O)CC1(O)CCC1	52248791	MVBVPQPEBUXGLT-UHFFFAOYSA-N	158.197	0.855	0	40	ACAB	
CC(=O)NCc1ncc[nH]1	59979134	SXKAQLCLHGQXHB-UHFFFAOYSA-N	139.158	0.046	0	40	ACAB	
C1=N/CC/N=C/CCNCCNCC/1	68604796	AVUUQOOIEZSGIC-LWWTYVCOSA-N	196.298	0.101	0	40	ACAB	
CC(C)(N)c1ncccn1	70948575	WMZPOKSWBFKNMG-UHFFFAOYSA-N	137.186	0.670	0	40	ACAB	
C[C@@H](N)CN1CCN2CCC[C@@H]2C1	72207571	MOJGBJFRYFNLNX-NXEZZACHSA-N	183.299	0.114	0	40	ACAB	
C[C@H]1CN[C@H](C(F)(F)F)CN1	77011970	XXGGQLZIMGIVTM-WHFBIAKZSA-N	168.162	0.499	0	40	ACAB	in-vitro
Cn1cnnc1-c1cncc(O)c1	83255090	WUVLSKQTGPFHFL-UHFFFAOYSA-N	176.179	0.583	0	40	ACAB	in-vitro
C[C@H]1CNC[C@@]2(CCOC2)O1	83471824	PTBMPLQSWYVVMM-JGVFFNPUSA-N	157.213	0.154	0	40	ACAB	in-vitro
COC(=O)[C@H]1O[C@]12CCCOC2	84324210	LKJJHTZMACARLF-SVRRBLITSA-N	172.180	0.107	0	40	ACAB	
CC[C@H]1[C@H](C(=O)O)CC(=O)N1CC	84345904	OYCROGFBILPTDO-RQJHMYQMSA-N	185.223	0.718	0	40	ACAB	
FC(F)[C@H]1CNCCO1	95774699	BPZYLTBLBSNUNY-SCSAIBSYSA-N	137.129	0.240	0	40	ACAB	
CN1CC[C@@]2(C[C@H](N)CCO2)C1	96510437	YVTDTOSDNSQTIP-RKDXNWHRSA-N	170.256	0.198	0	40	ACAB	
CO[C@@H](C)CNC[C@H](C)OC	96528758	NJQACFVMBSAECJ-YUMQZZPRSA-N	161.245	0.646	0	40	ACAB	
O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@H]3[C@@H]1[C@@H]5[C@@H](O)[C@@H]24	100693364	RQPANVDSQXLBNR-RJFCBRICSA-N	178.231	0.096	0	40	ACAB	
CC(=O)N1[C@H]2CC[C@@H]1C[C@H](N)C2	104679192	FBCWQRRMRIKGKS-AYMMMOKOSA-N	168.240	0.487	0	40	ACAB	
CCNC(=O)[C@@H](C)[C@@H]1CCCCN1	217523538	ADHCVDQYUDYDIB-IUCAKERBSA-N	184.283	0.901	0	40	ACAB	
N[C@H]1COC[C@@H]1Nc1ccccc1F	218678447	FBWKXDJJDKDRDQ-WPRPVWTQSA-N	196.225	0.964	0	40	ACAB	
CC1(C)[C@@H](N)C[C@@H]1N	225753999	NAPNCZAANQXDFO-WHFBIAKZSA-N	114.192	0.071	0	40	ACAB	
O=C(c1cnccn1)N1CC=CCC1	238923250	UIMWHLUTVOSEFH-UHFFFAOYSA-N	189.218	0.879	0	40	ACAB	
C[C@@H]1CO[C@@]2(CCOC[C@H]2N)C1	242495186	FYJSIJDMWZTHCO-YIZRAAEISA-N	171.240	0.529	0	40	ACAB	
NCc1cc(C(=O)O)co1	111468	MNWQPEURCPVLIB-UHFFFAOYSA-N	141.126	0.437	0	40	ACAB	in-vitro
NNc1ncnc2sccc12	160056	PKZQIIZQFUXJNW-UHFFFAOYSA-N	166.209	0.977	0	40	ACAB	in-vitro
O=C1O[C@@H]2CCC[C@H]1O2	394835	FDTQYEHORIQWRC-RFZPGFLSSA-N	128.127	0.438	0	40	ACAB	
O=c1c2c([nH]n1CCO)CCCC2	1393729	LOCNDGJHKJGPNI-UHFFFAOYSA-N	182.223	0.048	0	40	ACAB	
C[C@H]1C[C@H](C)NC(=O)N1	1730161	YTWZJNJZONMQCK-WHFBIAKZSA-N	128.175	0.466	0	40	ACAB	
Nc1cc2c(cc1C=O)OCO2	1873311	KAPAJCPOBXIQRP-UHFFFAOYSA-N	165.148	0.810	0	40	ACAB	
CCCC[C@@H]1NC(=O)NC1=O	5713545	JZBMVRBRZUZZCT-YFKPBYRVSA-N	156.185	0.385	0	40	ACAB	in-vitro
COc1cccc(NC(=S)NN)c1	6424606	YIEIRPNECOGSTC-UHFFFAOYSA-N	197.263	0.855	0	40	ACAB	
N[C@@H]1CCCC[C@H]1N1CCOCC1	19278704	ZRAFIVNWDABKOL-NXEZZACHSA-N	184.283	0.589	0	40	ACAB	in-vitro
NN[C@H]1COc2cc(O)ccc21	19396611	JTPBGFFQVGUICK-ZETCQYMHSA-N	166.180	0.289	0	40	ACAB	
C[C@H]1CCCN(C(=O)[C@H]2CCCN2)C1	19410926	FLYQHRPNOYJELE-VHSXEESVSA-N	196.294	0.997	0	40	ACAB	
CCN(CCO)c1ncccc1N	20317363	DRJVOKYGJZUUHZ-UHFFFAOYSA-N	181.239	0.482	0	40	ACAB	
O=C1Nc2ccccc2N2C(=O)C[C@@H]12	20533734	KQDBFSGEEIDNOV-QMMMGPOBSA-N	188.186	0.744	0	40	ACAB	
NCCCc1nc(C2CC2)no1	21817793	YDTBWRKKKPWTLU-UHFFFAOYSA-N	167.212	0.838	0	40	ACAB	
C[C@@H]1CC[C@H]2NCCN[C@@H]2C1	22579460	GMSZNXUWXJEGNT-IWSPIJDZSA-N	154.257	0.736	0	40	ACAB	
C1CC[C@H]2N[C@H]2C1	32214491	DINLIZUFVHTMDX-OLQVQODUSA-N	97.161	0.901	0	40	ACAB	
CCC[C@H](C)C(=O)NCC(=O)OC	35249111	OCLGCOWJHSKNEU-ZETCQYMHSA-N	187.239	0.712	0	40	ACAB	
CN(Cc1ccccn1)C(N)=O	36777874	ZSYJIHFPAHJKPS-UHFFFAOYSA-N	165.196	0.592	0	40	ACAB	
CO[C@H](C)CN(C)C	39212592	ZIRGTVGIHYFMDZ-ZCFIWIBFSA-N	117.192	0.583	0	40	ACAB	
C[C@H]1CC[C@@H](O)CO1	39260221	IVUMRULTPACMCY-NTSWFWBYSA-N	116.160	0.546	0	40	ACAB	
CONC(=O)Cc1ccc(OC)cc1	40046955	FZSFKZUWNPEDAT-UHFFFAOYSA-N	195.218	0.915	0	40	ACAB	
CN(C)C(=O)C1(CN)CCCC1	44761737	VOTLEMUHQYHGQM-UHFFFAOYSA-N	170.256	0.594	0	40	ACAB	in-vitro
NC[C@@H]1CC(C2CC2)=NO1	69978209	DRPLXDIHSDKTFX-LURJTMIESA-N	140.186	0.500	0	40	ACAB	
CN(C)CCNC(=O)C1CCCC1	74921827	ONLFUVDKYGTSET-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	
NCc1cncn1C[C@H]1CCCO1	76605678	GOSBZYGCZKRDAY-SECBINFHSA-N	181.239	0.521	0	40	ACAB	
COCCN1N=C(C)CC1=O	95347531	GNMGHXWVDFHKIZ-UHFFFAOYSA-N	156.185	0.241	0	40	ACAB	in-vitro
Nc1[nH]nc(C2CC2)c1N	96527713	DPJYIAVXRZHRKQ-UHFFFAOYSA-N	138.174	0.452	0	40	ACAB	
CCO[C@@H]1CCCC[C@H]1NN	104569023	MXEJWNLUJQMCNU-HTQZYQBOSA-N	158.245	0.797	0	40	ACAB	
CC(C)c1cc(C[C@H](N)C(=O)O)no1	107188666	CDDWJQBWKUYAAS-ZETCQYMHSA-N	198.222	0.752	0	40	ACAB	
NC(=O)c1nn(C2CCCC2)cc1N	143779580	ITSCSLHLIWIPFA-UHFFFAOYSA-N	194.238	0.679	0	40	ACAB	
C[C@@H]1OB(B2O[C@H](C)[C@@H](C)O2)O[C@@H]1C	195881008	PXOIZSANKBSZEY-XUTVFYLZSA-N	197.836	0.689	0	40	ACAB	
CCOCCN1C[C@H](O)C[C@H]1CC	242687856	UXUVCNCRYXXUFM-NXEZZACHSA-N	187.283	0.868	0	40	ACAB	
Cc1cn2nncc2c(O)n1	307001775	APIMFQTYBAILNS-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
C[C@@H](CCO)CNC1CSC1	307865760	JHBGMNDXOOMKAJ-ZETCQYMHSA-N	175.297	0.710	0	40	ACAB	
O[C@H]1CC(F)(F)[C@H]1F	616568019	XAJDIGRYVBZHHA-HRFVKAFMSA-N	126.077	0.724	0	40	ACAB	
CCCn1ncc(N)c1C(=O)N(C)C	685936335	RJQDQPMCNRBNSL-UHFFFAOYSA-N	196.254	0.577	0	40	ACAB	
O=C(O)[C@H]1C[N@@]1Cc1ccccc1	1857533449	XUBLCYDJFIPOPZ-MWLCHTKSSA-N	177.203	0.955	0	40	ACAB	
CC1(C)O[C@H]2COC(=O)[C@@H]2O1	154923	WHPSMBYLYRPVGU-CRCLSJGQSA-N	158.153	0.063	0	40	ACAB	
Cc1cc(N(C)C)cc[n+]1[O-]	332786	AOWBRVNHISDXHC-UHFFFAOYSA-N	152.197	0.694	0	40	ACAB	
Nc1cc(C(=O)O)cc2[nH]cnc12	1304658	QXAFLDMPFNNKQZ-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
COCCCNC(C)=O	1600945	DYRIBFOWRXHQNS-UHFFFAOYSA-N	131.175	0.159	0	40	ACAB	
N=C(N)NCC(=O)Nc1ccccc1	1603405	GSNIGOZPFBQXMJ-UHFFFAOYSA-N	192.222	0.108	0	40	ACAB	
CC1(C)OC(=O)C(C)(C)OC1=O	1643551	GZYXPXGNODDCBD-UHFFFAOYSA-N	172.180	0.644	0	40	ACAB	
CCc1ccc(C)[n+](N)c1	1680219	QWBMSMOTTBQZJC-UHFFFAOYSA-N	137.206	0.559	0	40	ACAB	
CCCCCNCC(=O)O	1687624	AHLFJIALFLSDAQ-UHFFFAOYSA-N	145.202	0.851	0	40	ACAB	
COCCOC(=O)CCC(=O)O	1687977	CKCOHXVHUGFEHI-UHFFFAOYSA-N	176.168	0.041	0	40	ACAB	
Cn1cc(Cl)c(N)n1	2537812	LHQLULJEAHPAHY-UHFFFAOYSA-N	131.566	0.656	0	40	ACAB	in-vitro
Nc1nc2ccccc2n2nnnc12	3272871	JHENZOJHAIBHFZ-UHFFFAOYSA-N	186.178	0.255	0	40	ACAB	in-vitro
CN(C)C1=NC(C)(C)CO1	5415159	OTCFUOZKZRXYRY-UHFFFAOYSA-N	142.202	0.713	0	40	ACAB	
O=C(Nc1nc[nH]n1)c1ccco1	6221989	GNJFSZCYTUBPDS-UHFFFAOYSA-N	178.151	0.650	0	40	ACAB	
C/C(C(=O)O)=C1/SC(=O)NC1=O	6854868	ZDJONMBELJGFPT-IHWYPQMZSA-N	187.176	0.328	0	40	ACAB	
COc1noc(C)c1CO	19042641	APJKQAGQFXERHL-UHFFFAOYSA-N	143.142	0.484	0	40	ACAB	
COCCOCCCC(N)=S	19479034	KNQDDUMKDPAIEW-UHFFFAOYSA-N	177.269	0.716	0	40	ACAB	
COCc1nc(C2CCNCC2)no1	19686206	LQGIPTCCHYSEGN-UHFFFAOYSA-N	197.238	0.683	0	40	ACAB	
c1cn2c(n1)CNCCC2	24532969	MSGXSUOARVWIGR-UHFFFAOYSA-N	137.186	0.376	0	40	ACAB	
CCNc1cc[nH]c(=O)n1	32178492	TVICROIWXBFQEL-UHFFFAOYSA-N	139.158	0.202	0	40	ACAB	
C1C[C@@H]2N[C@@H]2C1	32625282	YZXVYUZDVBWITQ-SYDPRGILSA-N	83.134	0.511	0	40	ACAB	
C1CNC[C@H](N2CCOCC2)C1	34791707	ITZRLXIJTDBGJS-SECBINFHSA-N	170.256	0.071	0	40	ACAB	in-vitro
CN(Cc1ccco1)C(=O)CN	35122320	SXJHIERKLJXLOP-UHFFFAOYSA-N	168.196	0.197	0	40	ACAB	
C[C@@H](NN)C(=O)OC(C)(C)C	39136688	WBAXLNYVQXQRFH-RXMQYKEDSA-N	160.217	0.180	0	40	ACAB	
Nc1ccc(N2CC[C@H](O)C2)nc1	42783512	KTZANZYEZRAGNO-QMMMGPOBSA-N	179.223	0.235	0	40	ACAB	
O=C1C=C(c2cccnc2)NCCN1	68591588	OQRJSODMFGLUHJ-UHFFFAOYSA-N	189.218	0.142	0	40	ACAB	
CC(C)(C(=O)O)[C@]1(O)CCOC1	70993583	KDQJAWXJAFQDPS-QMMMGPOBSA-N	174.196	0.249	0	40	ACAB	
O=C(O)c1nc2cc(F)cnc2[nH]1	71257657	QOFXJOSZSLIOBZ-UHFFFAOYSA-N	181.126	0.795	0	40	ACAB	
Cc1cnc(CCC(=O)O)[nH]1	72233213	IIKXURPDAZOOQO-UHFFFAOYSA-N	154.169	0.735	0	40	ACAB	
NC(=O)c1cc(Cl)cc2nn[nH]c12	73633850	SOMHJJBXBUHPCX-UHFFFAOYSA-N	196.597	0.710	0	40	ACAB	
CC(C)C[C@@H]1COC(N)=N1	78724560	RNWLMLQZIFLCSQ-ZCFIWIBFSA-N	142.202	0.746	0	40	ACAB	
Cn1cc(N)c(NC2CC2)n1	95836692	WLYVQRZUTSCPSO-UHFFFAOYSA-N	152.201	0.577	0	40	ACAB	
CCO[C@@H]1C[C@@](O)(CN)C1(C)C	96300642	PMWXOLMMZHLFDC-VXNVDRBHSA-N	173.256	0.511	0	40	ACAB	in-vitro
O[C@H]1CCNC[C@@H]1C(F)(F)F	96509889	CDIYUKFVPHWMAF-WHFBIAKZSA-N	169.146	0.519	0	40	ACAB	
CCC(=O)C(C(=O)CC)C(=O)OC	100409683	VGOJPTQLMHDUJI-UHFFFAOYSA-N	186.207	0.734	0	40	ACAB	
O=C1[C@H]2C[C@@H]3CO[C@H]1[C@H]3C2	101597514	QRFFKYMDZIKTTG-GCJQMDKQSA-N	138.166	0.610	0	40	ACAB	
CN(C)CCNc1cncc(N)c1	122063788	DXUPSXBGMGBMLE-UHFFFAOYSA-N	180.255	0.637	0	40	ACAB	
CC(=O)C1=NN[C@H](C(F)(F)F)C1	217739019	YACYDVAANKCTNE-YFKPBYRVSA-N	180.129	0.856	0	40	ACAB	
NC(=O)[C@H]1Cc2ccccc2NC1=O	218700892	IFLILSGKLSCQPP-SSDOTTSWSA-N	190.202	0.283	0	40	ACAB	
CON(C)C(=O)[C@@H]1COC[C@H]1C	256052424	NFRVYWBMUASWCM-RNFRBKRXSA-N	173.212	0.289	0	40	ACAB	
O=C1NC[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	258521325	MIXVSGBMFDKKEX-HSNKUXOKSA-N	149.193	0.555	0	40	ACAB	
OCc1ncn([C@@H]2CCCCO2)n1	2134791445	UZBLJCNOAAQHRS-QMMMGPOBSA-N	183.211	0.470	0	40	ACAB	
O=C(O)C[C@H]1C[C@@H](O)CCC1=O	1581094	ZLBXZKRFLLHPND-RITPCOANSA-N	172.180	0.191	0	40	ACAB	
CCCC[C@]1(C)NC(=O)NC1=O	1661258	DODOBUMYRADSQT-QMMMGPOBSA-N	170.212	0.775	0	40	ACAB	
O=C1CCN(Cc2ccco2)C(=O)N1	1674969	MLGFGKCPUCRSRU-UHFFFAOYSA-N	194.190	0.722	0	40	ACAB	
C[C@@H](O)[C@@H]1CCCNC1	1706734	DIIJLQSRNWMPCC-RNFRBKRXSA-N	129.203	0.367	0	40	ACAB	
CN(C)C[C@H]1CCCN(C)C1	1717647	GVJZPPQKBCDATF-SECBINFHSA-N	156.273	0.890	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H]1C(=O)O	1721561	DLSMGFKPSMYVFW-WHFBIAKZSA-N	158.153	0.270	0	40	ACAB	in-vitro
COC(=O)c1csc(CCN)n1	1727403	NBQFKYYFQHBQMT-UHFFFAOYSA-N	186.236	0.431	0	40	ACAB	
COCCC(=O)OCC[C@H](C)OC	2042340	MVGQTFDWKAKTDW-QMMMGPOBSA-N	190.239	0.991	0	40	ACAB	
N[C@H](CC(=O)O)Cc1cccnc1	2575641	OODABKPTGCZGHL-QMMMGPOBSA-N	180.207	0.426	0	40	ACAB	
O=c1nc2c(=O)c3ccccc3c-2n1	3163076	IFEQWSOCEIIUTE-UHFFFAOYSA-N	184.154	0.331	0	40	ACAB	
N[C@H]1C=C(C(=O)O)CC1	13802235	RQYHWGCBMDDOAS-RXMQYKEDSA-N	127.143	0.119	0	40	ACAB	
C[C@@H]1C[C@@H]1c1nnc(N)o1	19396324	KSMMJYSFGBCAHE-DMTCNVIQSA-N	139.158	0.775	0	40	ACAB	in-vitro
CN1CCNc2ncccc21	20974978	YNALDAQSFGQRIF-UHFFFAOYSA-N	149.197	0.943	0	40	ACAB	
CCn1ccnc1CCN	22861396	RHIGILZYXAXBHR-UHFFFAOYSA-N	139.202	0.404	0	40	ACAB	
N=C(N)NCCCN1CCCCC1	27732744	ZKXDKLXMJYXHHE-UHFFFAOYSA-N	184.287	0.345	0	40	ACAB	
CCOC(=O)[C@H](N)c1cccc(O)c1	34268708	UROAXDAUPFMYOQ-SECBINFHSA-N	195.218	0.955	0	40	ACAB	in-vitro
O=C1CCN(CC(F)(F)F)C1	37239957	ANKYYRLEODZXNO-UHFFFAOYSA-N	167.130	0.824	0	40	ACAB	
CCN(C)c1ncc(N)cn1	40455588	HSPYNFNHKBXVRM-UHFFFAOYSA-N	152.201	0.515	0	40	ACAB	
C=CC(=O)N1CCC[C@H]1CC(=O)O	42161202	VZIVKHRXDMIDHK-ZETCQYMHSA-N	183.207	0.638	0	40	ACAB	
CCN(CCO)[C@@H]1CCCNC1	42783272	YWXIXWKXEBPODB-SECBINFHSA-N	172.272	0.053	0	40	ACAB	
CCc1csc(=O)[nH]1	50182069	VOHHVGOLNMVKMP-UHFFFAOYSA-N	129.184	0.999	0	40	ACAB	
c1cnc(N[C@@H]2CCNC2)nc1	52093914	YDGWWNRXHXZWPS-SSDOTTSWSA-N	164.212	0.250	0	40	ACAB	in-vitro
Cc1nc(C[C@@H]2CCCNC2)no1	57218623	UIVPKOOMHSYUNJ-QMMMGPOBSA-N	181.239	0.920	0	40	ACAB	in-vitro
CC1CC(O)C1	59457232	BIAAEVYMOVFZDJ-UHFFFAOYSA-N	86.134	0.777	0	40	ACAB	in-vitro
O=C(O)Cc1ccn(CC(F)F)n1	72209571	AWWDKHSPNKPQOM-UHFFFAOYSA-N	190.149	0.775	0	40	ACAB	
Cc1cc(CCO)cnc1N(C)C	72222079	CJOCGZIQYGIWGH-UHFFFAOYSA-N	180.251	0.991	0	40	ACAB	
O=C(O)c1cnc(O)c(F)c1	72232965	IEXXBKVOINSOFC-UHFFFAOYSA-N	157.100	0.625	0	40	ACAB	
CN1CCC[C@](C)(CN)C1	77260419	YTUPLWQBDZSEKJ-MRVPVSSYSA-N	142.246	0.677	0	40	ACAB	in-vitro
Cc1nsc(O[C@@H]2CCCNC2)n1	83649456	LEYSHQQQTNXGOV-SSDOTTSWSA-N	199.279	0.977	0	40	ACAB	
O=C(O)c1cn([C@H]2CCSC2)nn1	96516313	CBQBDUWDODSGNL-YFKPBYRVSA-N	199.235	0.654	0	40	ACAB	
N[C@H]1CC[C@@H]2C[C@@H]1CC[C@@H]2N	100647861	ZLASPSJALPMJKK-KZVJFYERSA-N	154.257	0.851	0	40	ACAB	
O[C@H]1C[C@H]2[C@@H]3C[C@H]4[C@H]([C@@H](O)C[C@H]24)[C@@H]13	104264655	SGJHAJIYHXLQSR-GCUAPQDHSA-N	180.247	0.630	0	40	ACAB	
Nc1cc(OC(F)F)ncn1	197200550	JHQAYOAIRYKEAB-UHFFFAOYSA-N	161.111	0.660	0	40	ACAB	
Nc1ccnc([C@@H]2CCNC(=O)C2)c1	199778798	VJJKTUAZRSRRTA-SSDOTTSWSA-N	191.234	0.657	0	40	ACAB	
N[C@@H]1CCN(CC2CC2)C[C@H]1F	242390271	AHTGVBAWNVPESA-RKDXNWHRSA-N	172.247	0.768	0	40	ACAB	
CCn1ncc(C(C)=O)c1N	242473212	FCGFNALMJBJTKL-UHFFFAOYSA-N	153.185	0.688	0	40	ACAB	
[O-][n+]1cccc2c1C[C@H]1CCO[C@@H]1O2	242581678	OBKIUZJHQMACRQ-GMSGAONNSA-N	193.202	0.618	0	40	ACAB	
NC12CCC(CC1)OC2	585669999	RMGNOCMBJZNUHH-UHFFFAOYSA-N	127.187	0.657	0	40	ACAB	
[O-][n+]1ccc(N2CCOCC2)cc1	86873	PDWAYYILCFDABM-UHFFFAOYSA-N	180.207	0.157	0	40	ACAB	
COC(=O)[C@@H]1CCc2nnsc2C1	385858	MXICCGNTVSNIDM-RXMQYKEDSA-N	198.247	0.816	0	40	ACAB	
CCCn1nnc(NC(=O)CC)n1	569367	OFDBJFKACMWUEI-UHFFFAOYSA-N	183.215	0.432	0	40	ACAB	
COc1nc(N)nc(Cl)n1	1072755	FTCKIHUQOCAWCJ-UHFFFAOYSA-N	160.564	0.116	0	40	ACAB	
C[C@]1(C(=O)O)CCC[C@H]1C(=O)O	1661336	GSCSXBLPLCKKKI-XNCJUZBTSA-N	172.180	0.962	0	40	ACAB	in-vitro
N[C@H]1CCc2[nH]cnc2C1	3647886	XPJLVDOGXOROPC-YFKPBYRVSA-N	137.186	0.226	0	40	ACAB	in-vitro
CCC(=O)CC(=O)C(=O)OC	5052153	MABBKNIOXJLSTP-UHFFFAOYSA-N	158.153	0.098	0	40	ACAB	
CCOC(=O)C[C@H]1CCOC1=O	5574973	BCVZFYMADRCUDJ-ZCFIWIBFSA-N	172.180	0.503	0	40	ACAB	
O=C([C@H]1CCCO1)N1CCCC1	5897583	NTTUYWIXLINBQW-MRVPVSSYSA-N	169.224	0.788	0	40	ACAB	
O=C(N[C@@H]1CCCC[C@H]1O)C1CC1	6158142	ZHUHARNVVYTXJY-RKDXNWHRSA-N	183.251	0.816	0	40	ACAB	
CC(C)NC(=O)Cc1csc(N)n1	11920141	STSNIOBEEANOMT-UHFFFAOYSA-N	199.279	0.792	0	40	ACAB	
CC(C)[C@]1(O)CC[C@](C)(O)[C@@H](O)C1	14588522	RKROZYQLIWCOBD-GUBZILKMSA-N	188.267	0.669	0	40	ACAB	biogenic,in-vitro
CSc1n[nH]c(=O)nc1S	18202369	IVNLBQLLSFREDT-UHFFFAOYSA-N	175.238	0.176	0	40	ACAB	
COc1ccnc(C(C)=O)n1	39069810	GKOXITHQVTZTSR-UHFFFAOYSA-N	152.153	0.688	0	40	ACAB	
CNc1ccc(N)cc1C(N)=O	41046133	XSCFDDRHKGSFGF-UHFFFAOYSA-N	165.196	0.409	0	40	ACAB	
Cn1nnnc1-c1ccc(N)cc1	41638613	SKVMRLXRFMCIFD-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	in-vitro
Cn1cnnc1SC[C@H]1CCCN1	43497161	AHBPFFHUAHKTKS-SSDOTTSWSA-N	198.295	0.659	0	40	ACAB	
Cc1cc(S(=O)(=O)O)cnc1C	44790247	DTILOJMMDPDHDW-UHFFFAOYSA-N	187.220	0.945	0	40	ACAB	
Cn1nc(C(F)F)cc1N	47474160	CHPBALMNOJRUKP-UHFFFAOYSA-N	147.128	0.940	0	40	ACAB	
CNC(=O)c1cccc(NC)n1	51069272	VYTTZHPHXGPKRX-UHFFFAOYSA-N	165.196	0.483	0	40	ACAB	
O=C(O)c1nccnc1OCC1CC1	54553317	DIWMHQIDLGVRER-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	
CN[C@@H]1CCCC[C@H]1S(C)(=O)=O	54930286	QSOXLKJJIZJVNM-HTQZYQBOSA-N	191.296	0.562	0	40	ACAB	in-vitro
CN(C)CCOC(=O)CC#N	59440858	URQYRQBJRMLNGH-UHFFFAOYSA-N	156.185	0.005	0	40	ACAB	
CC(C)(CN)CCO	62498392	INBMMXYCODJFAA-UHFFFAOYSA-N	117.192	0.354	0	40	ACAB	in-vitro
C[C@@H]1CC[C@H](NCCO)C1	70621851	ZZQIOQXHMKWKTB-SFYZADRCSA-N	143.230	0.757	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)[C@@](C)(N)CN	71186618	BHPYSCPIJNKEPC-QMMMGPOBSA-N	174.244	0.004	0	40	ACAB	
NCCN1CCC[C@H]1CN1CCCC1	72207565	WRGLYGJUODCCHL-NSHDSACASA-N	197.326	0.505	0	40	ACAB	
NC(=O)c1cc(Cl)c2[nH]nnc2c1	73633867	PMVMOMCNMOJACD-UHFFFAOYSA-N	196.597	0.710	0	40	ACAB	
CN[C@@H](CN1CC[C@H](O)C1)C(C)C	80498641	OGYNUMDQAFUTND-UWVGGRQHSA-N	186.299	0.297	0	40	ACAB	
CC(=O)N[C@H](CC1CCC1)C(=O)O	83839145	DRXDVRLDPPYAFI-MRVPVSSYSA-N	185.223	0.766	0	40	ACAB	in-vitro
CC1(C)C[C@@H](C(=O)O)CCN1	84237567	ZDTBGMBGMQVBNM-LURJTMIESA-N	157.213	0.849	0	40	ACAB	
C[C@@H]1C[C@@H](N)CO1	88189613	HLAUKISKFSLYFI-RFZPGFLSSA-N	101.149	0.123	0	40	ACAB	
Nc1nc(C(=O)O)c2ccccc2n1	91301510	JRGBSVQGSBEEEU-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
CC(C)c1nc([C@H]2CNCCO2)no1	95348393	YKIMBMREHRVXEW-SSDOTTSWSA-N	197.238	0.854	0	40	ACAB	in-vitro
Cn1ccnc1C(F)(F)CO	96300464	RHSIXBRAPFUKHB-UHFFFAOYSA-N	162.139	0.504	0	40	ACAB	in-vitro
NCc1ncnn1-c1ccccc1	98096623	VFQPFVIEQJQURR-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
NC1=CC=C[C@@H]2NN=N[C@@H]12	100229739	FGKFYLPCAZICSN-WDSKDSINSA-N	136.158	0.106	0	40	ACAB	
COC(=O)C[C@@H]1[C@@H]2C[C@H]3[C@@H](C2=O)[C@H]13	103009391	ZCPMHACPPFBFPN-OIQIGXNQSA-N	180.203	0.631	0	40	ACAB	
FC1(F)COC2(CNC2)C1	104551703	GJAUUPPAJTVUHL-UHFFFAOYSA-N	149.140	0.384	0	40	ACAB	
Cc1ccn2ncc(CO)c2n1	144160000	LPOXRVSIXKSDOC-UHFFFAOYSA-N	163.180	0.530	0	40	ACAB	
Cn1cc(C=O)c(F)n1	218733292	FFIKIAXDPVQEFR-UHFFFAOYSA-N	128.106	0.372	0	40	ACAB	
CC[C@@]1(C)C[C@@]12NC(=O)NC2=O	256051591	JTULRJNSOWQMND-YUMQZZPRSA-N	168.196	0.385	0	40	ACAB	
Cn1cc([S@@](C)(=N)=O)cn1	256052268	MQKGYZXFTJNQMF-JTQLQIEISA-N	159.214	0.456	0	40	ACAB	
C[C@]1(CO)C[C@@H](N)C1	953122120	CQKNXWMONHNKEH-OLQVQODUSA-N	115.176	0.106	0	40	ACAB	
NC(=O)CN1CCc2ccccc21	348424	KKFKIGNHWQLFJE-UHFFFAOYSA-N	176.219	0.534	0	40	ACAB	
CN(C)CCNC(=O)c1ccccn1	544974	IKTMLCHVAZTPSB-UHFFFAOYSA-N	193.250	0.373	0	40	ACAB	
COC1=CC(=O)O[C@@H](C)C1	1608654	TWJYJKOEWGZNIB-YFKPBYRVSA-N	142.154	0.852	0	40	ACAB	
C=CN1C(=O)C=CC1=O	2036842	KZCSJWFLPQFDNW-UHFFFAOYSA-N	123.111	0.055	0	40	ACAB	
CCOC(=O)C[C@H](O)CF	2045794	BDJOWUSSQPQXSW-YFKPBYRVSA-N	150.149	0.270	0	40	ACAB	
C[C@@H](O)[C@@H](C)C(=O)O	6036909	VEXDRERIMPLZLU-QWWZWVQMSA-N	118.132	0.088	0	40	ACAB	endogenous,in-man
COC(CCC(=N)N)OC	6380084	DCKWBNDRXAUQDY-UHFFFAOYSA-N	146.190	0.321	0	40	ACAB	
Oc1nc(S)nc(S)n1	8616986	IDYUFXLSXUPQOY-UHFFFAOYSA-N	161.211	0.155	0	40	ACAB	
COC(=O)c1cc(C(C)=O)[nH]n1	12364688	NRXWBQBIHNVOFA-UHFFFAOYSA-N	168.152	0.399	0	40	ACAB	
CC(C)CNC(=O)c1ccc[nH]c1=O	12870435	AHCFIJZSLCGQAS-UHFFFAOYSA-N	194.234	0.761	0	40	ACAB	
OC[C@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1CO	17783502	FYTVZXRDKATZTF-FIRGSJFUSA-N	168.236	0.799	0	40	ACAB	
CC1(C)NN1CCCCN1NC1(C)C	19171598	MIDIHIBUIYDJQQ-UHFFFAOYSA-N	198.314	0.879	0	40	ACAB	
CNCC(=O)NCCC(C)C	19488621	ZYLJAWDDDLIDHQ-UHFFFAOYSA-N	158.245	0.368	0	40	ACAB	
CCCCN(C)C(=O)C(C)(C)N	19672502	LENXOLNHTXDGMK-UHFFFAOYSA-N	172.272	0.982	0	40	ACAB	
CCC[C@H](OC)C(=O)O	22122715	ZWKQYTCYQWWVQJ-YFKPBYRVSA-N	132.159	0.886	0	40	ACAB	in-vitro
NC1=NC[C@@H](c2ccccc2)CN1	27732917	BOTTZUQJTYCKHU-UHFFFAOYSA-N	175.235	0.688	0	40	ACAB	
NCCCNCc1ccncc1	34092414	GACMFEVVJKDROM-UHFFFAOYSA-N	165.240	0.520	0	40	ACAB	
CCC1=NO[C@H](CNC)C1	35655736	ZMITXKSKRXRCSG-ZETCQYMHSA-N	142.202	0.761	0	40	ACAB	
N[C@@H]1CCN(C(=O)c2ccccc2)C1	39126425	GOCPFGTXVLZUDQ-SNVBAGLBSA-N	190.246	0.860	0	40	ACAB	in-vitro
CNC1CCN(C[C@@H]2CCOC2)CC1	41045887	PNFYNBBBJIYYNV-JTQLQIEISA-N	198.310	0.707	0	40	ACAB	in-vitro
CON(C)C(=O)[C@@H]1C[C@@H]1C	45795774	LNBSKUKOUFBCTO-NTSWFWBYSA-N	143.186	0.662	0	40	ACAB	
O=C(O)c1ccc(=O)n2c1CCC2	76603001	CWEVPKZNWXMASF-UHFFFAOYSA-N	179.175	0.493	0	40	ACAB	
CC(C)N(C)[C@@H]1CCN(CCN)C1	79418976	ITQYLVZHUSDKFI-SNVBAGLBSA-N	185.315	0.360	0	40	ACAB	
O=C(O)c1ccnc2c1CNCC2	82397958	ISZFVXHVMMUQMH-UHFFFAOYSA-N	178.191	0.426	0	40	ACAB	
CCOC(F)(F)CN	82637816	LAXBTCLZVXGWQQ-UHFFFAOYSA-N	125.118	0.574	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2CC[C@@H]1NC2	100281950	ZIUUUKKAMFKVCY-RNJXMRFFSA-N	169.224	0.548	0	40	ACAB	
CN1[C@H]2CC[C@H]1CC(C)(O)C2	102941590	CELYWWIEPXTVDS-YUMQZZPRSA-N	155.241	0.994	0	40	ACAB	
CCO[C@H]1C[C@H]2C[C@H]1CN2	104002261	PEQSWWPGGLJIAP-RNJXMRFFSA-N	141.214	0.773	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]2CC(=O)N[C@H]1C2	217612603	VDEKTEHQRCGTJV-FXQIFTODSA-N	197.234	0.464	0	40	ACAB	
O=C(O)c1cn(C2(O)CCCC2)nn1	256055209	ZSYIQRWWSRPGAM-UHFFFAOYSA-N	197.194	0.195	0	40	ACAB	
CCN(CC)Cc1c(CN)cnn1C	408717155	WJRLMKVAZPZISV-UHFFFAOYSA-N	196.298	0.721	0	40	ACAB	
CCNC(=O)N1CC[C@@H](C(C)=O)C1	585148602	BYDDHOSMGRMASZ-MRVPVSSYSA-N	184.239	0.627	0	40	ACAB	
CN(c1cnccn1)[C@H]1CCC[C@@H]1O	709627332	YEGHHVSSKVUYSE-IUCAKERBSA-N	193.250	0.826	0	40	ACAB	
O=S(=O)(O)c1cnccc1Cl	2027547	CFUZNCDDZQWQBU-UHFFFAOYSA-N	193.611	0.982	0	40	ACAB	in-vitro
CC(C)P(=O)(O)O	2565968	ATLPLEZDTSBZQG-UHFFFAOYSA-N	124.076	0.573	0	40	ACAB	
COc1nc(N)cc(F)n1	3163230	IVHKAMONZNYYCB-UHFFFAOYSA-N	143.121	0.207	0	40	ACAB	
CC(F)(F)[C@@H](N)C(=O)O	4204182	VMAVSUNXIXUBBU-REOHCLBHSA-N	139.101	0.054	0	40	ACAB	
N[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1CO	4262064	PDEGCYLJROJFDB-OSMVPFSASA-N	139.198	0.128	0	40	ACAB	
CCC1=C(C)C(=O)NC1=O	5509277	CUBICSJJYOPOIA-UHFFFAOYSA-N	139.154	0.369	0	40	ACAB	
NC[C@@H](CO)Cc1ccccn1	11633061	SSSSWZSGKWVJQW-QMMMGPOBSA-N	166.224	0.191	0	40	ACAB	in-vitro
Cn1ccc(/C=C/C(=O)O)n1	12395984	LQSVPSXJTSIOPT-NSCUHMNNSA-N	152.153	0.518	0	40	ACAB	
Cn1c(=O)[nH]c2c(Cl)nccc21	13638756	DFVLZIVAHCEZHP-UHFFFAOYSA-N	183.598	0.915	0	40	ACAB	
CN1CCN(CC(C)(C)O)CC1	19364556	PNNRTDSPMKNGDO-UHFFFAOYSA-N	172.272	0.005	0	40	ACAB	
CC[C@H](C)NC(=O)[C@H]1CCCNC1	19409085	AMIKXULKOZXKLP-IUCAKERBSA-N	184.283	0.901	0	40	ACAB	
CN(C)C(=O)[C@H]1CCCCN1	19411637	NUYUOVYMORENER-SSDOTTSWSA-N	156.229	0.217	0	40	ACAB	
O=C1CCCc2nccnc21	20976120	SPKOETCAQSHXTM-UHFFFAOYSA-N	148.165	0.996	0	40	ACAB	in-vitro
Cn1cc(Cl)c(CN)n1	22637830	AVFPNFRQNKKPCZ-UHFFFAOYSA-N	145.593	0.532	0	40	ACAB	in-vitro
C1CNC[C@H](N2CCC2)C1	23891130	YDJSNSJKBMNVAG-MRVPVSSYSA-N	140.230	0.444	0	40	ACAB	in-vitro
O=C1C[C@H](Cc2ccccc2)C(=O)N1	33854659	OVJRWHNWCJFPBL-VIFPVBQESA-N	189.214	0.892	0	40	ACAB	in-vitro
COC(=O)c1nc(CN)oc1C	34599230	IWAWQBGFWVVEBH-UHFFFAOYSA-N	170.168	0.228	0	40	ACAB	
C[C@H](O)CNC(=O)c1ccc[nH]1	35116178	CQEQOXBEAGMSQU-LURJTMIESA-N	168.196	0.125	0	40	ACAB	
CN[C@](C)(CO)C1CC1	38121085	NYCSLVDKPAGMGM-SSDOTTSWSA-N	129.203	0.367	0	40	ACAB	
Oc1ccnc2nccn12	39192780	SCQXRRORFHPOOR-UHFFFAOYSA-N	135.126	0.435	0	40	ACAB	
Cc1ccc(N2CCC[C@H](N)C2)nn1	41045220	ZYRVMLGTGBLTSL-VIFPVBQESA-N	192.266	0.713	0	40	ACAB	in-vitro
Cc1ccc(N2CCC[C@@H](N)C2)nn1	41045221	ZYRVMLGTGBLTSL-SECBINFHSA-N	192.266	0.713	0	40	ACAB	in-vitro
CN1C[C@H](C(=O)NC(C)(C)C)CC1=O	65405167	HHBIUWDUWHXYQU-SSDOTTSWSA-N	198.266	0.379	0	40	ACAB	
CC[C@H](N)C(=O)N[C@H]1CCCOC1	71023776	ZPESVZMFGMSOLR-YUMQZZPRSA-N	186.255	0.019	0	40	ACAB	
CNC(=O)CC[C@H]1CCCN1	72208133	VWZFSSRUHKDCLC-SSDOTTSWSA-N	156.229	0.265	0	40	ACAB	
NCc1nccc(-c2ccncc2)n1	72233188	JZBCAWBXKGMPQX-UHFFFAOYSA-N	186.218	0.997	0	40	ACAB	
CC(C)(C)C[C@@H](N)[C@@]1(O)CCOC1	74278675	KKAHOMUELLTKBH-PSASIEDQSA-N	187.283	0.901	0	40	ACAB	
NC[C@H](O)c1c[nH]c2ncccc12	82398374	RXQWTAKBSIDNFG-QMMMGPOBSA-N	177.207	0.555	0	40	ACAB	
C1CO[C@@]2(CCSC2)CN1	82405445	KJKKYCLQGXXIMV-ZETCQYMHSA-N	159.254	0.482	0	40	ACAB	
C[C@@H]1CCCN(c2n[nH]c(N)n2)C1	85420031	KRUYOERZFOEKQI-ZCFIWIBFSA-N	181.243	0.623	0	40	ACAB	
NCc1cccc2c1CCNC2=O	95726807	CDYUOFPONXGQTN-UHFFFAOYSA-N	176.219	0.431	0	40	ACAB	
CC(C)(C)c1[nH]nc(N)c1N	96331792	XVIGOVQRDYZXNN-UHFFFAOYSA-N	154.217	0.872	0	40	ACAB	
N[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1C2	100079334	JSYLGUSANAWARQ-MVIOUDGNSA-N	155.197	0.444	0	40	ACAB	
O=c1cc(O)n2ccccc2n1	100316675	NTAOSSUXMGYCDB-UHFFFAOYSA-N	162.148	0.400	0	40	ACAB	
NCC1C[C@H]2CC[C@H](C1)C2O	103698030	XSQXCHXBVQQVBN-OMRMXDSLSA-N	155.241	0.742	0	40	ACAB	
C[C@]12CCC[C@H](O)[C@@H]1O2	104214116	YXTCGMZRVAMAJM-ACZMJKKPSA-N	128.171	0.689	0	40	ACAB	
CCNC(=S)N(N)CC	104607745	SQSHDHUEBHDEIH-UHFFFAOYSA-N	147.247	0.076	0	40	ACAB	
CC(C)=CS(N)(=O)=O	112998907	MEPMHODCRIIQKR-UHFFFAOYSA-N	135.188	0.199	0	40	ACAB	
N[C@@H]1CCC[C@H]1Oc1cnccn1	131674735	IVOZYWHZHNAULH-HTQZYQBOSA-N	179.223	0.735	0	40	ACAB	
Nc1c(C(=O)O)nnn1C1CCCC1	213926041	VHDVIQDOWQDNPV-UHFFFAOYSA-N	196.210	0.674	0	40	ACAB	
CNCc1cc2c(cn1)OCCO2	242390225	AFOCDDKAUIZOKH-UHFFFAOYSA-N	180.207	0.572	0	40	ACAB	
CCn1nc([C@H](O)CCO)cc1C	242750704	ZWPURMVNMLRCBR-SECBINFHSA-N	184.239	0.627	0	40	ACAB	
COC(=O)CC1=CCN(C)C=C1	299803621	HVFDYSXGSIHTHF-UHFFFAOYSA-N	167.208	0.935	0	40	ACAB	
OC[C@@H]1CNC[C@H]1c1ccncc1	409424270	XUIHMKCQNODABT-UWVGGRQHSA-N	178.235	0.377	0	40	ACAB	
Nc1cc(-n2cccn2)ncn1	9776	WAQXCJDLNSZZSS-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
O=S(=O)(O)c1ccc(CO)cc1	1530535	VVQVMHASNBSOOC-UHFFFAOYSA-N	188.204	0.426	0	40	ACAB	in-vitro
CCN(CC)C(=O)CCN1CC1	1636990	CAGFHNOLWPXDGN-UHFFFAOYSA-N	170.256	0.561	0	40	ACAB	
NCCSCSCCN	2015364	KJNRRILYMLFXMY-UHFFFAOYSA-N	166.315	0.328	0	40	ACAB	in-vitro
COc1ccc2c(c1)[C@@H](O)NC(=O)O2	5665145	INWUCQWNEMPBPY-MRVPVSSYSA-N	195.174	0.788	0	40	ACAB	
O=C(O)/C=C/CCO	13542745	CUBSYRCTISCQAF-HNQUOIGGSA-N	116.116	0.010	0	40	ACAB	
CC[C@H](C)[C@H](O)C(=O)OC	14491050	OQXGUAUSWWFHOM-WDSKDSINSA-N	146.186	0.566	0	40	ACAB	
Cn1[nH]c(=O)c2c1CCCC2	16363698	LKEDPSHRLNXPDH-UHFFFAOYSA-N	152.197	0.592	0	40	ACAB	
C[C@H]1CN2SN1C[C@H]2C	17299877	JEJYCWGLAZJVTL-OLQVQODUSA-N	144.243	0.958	0	40	ACAB	
CC[C@@H](C)NC(=O)CNC	19404625	BISYWLMQJSJTNY-ZCFIWIBFSA-N	144.218	0.121	0	40	ACAB	
CC(C)C[C@H]1CC(=O)N=C(N)N1	20134748	CADOGKVSDSOXSO-LURJTMIESA-N	169.228	0.236	0	40	ACAB	
CN(C)c1ncccc1CN	20215608	LRMLNAXJNYRHHZ-UHFFFAOYSA-N	151.213	0.606	0	40	ACAB	in-vitro
CCN1CCC[C@@H]1CNC(N)=S	20285128	PDKRKOVFEONVAU-SSDOTTSWSA-N	187.312	0.304	0	40	ACAB	in-vitro
O=C(O)Cc1cnc2ncccn12	20440589	QXVYIACODJEIGX-UHFFFAOYSA-N	177.163	0.356	0	40	ACAB	
O=C(O)c1cnn(C(F)F)c1	26510664	IULWOQYXUCMXJG-UHFFFAOYSA-N	162.095	0.976	0	40	ACAB	
Cc1cc2[nH]c(=O)[nH]c(=O)c2cc1C	26893433	UERXEKFINUZCRF-UHFFFAOYSA-N	190.202	0.833	0	40	ACAB	
CN(C)C1CCN(CC(=O)O)CC1	36192544	CFNRPCZEHZEFLA-UHFFFAOYSA-N	186.255	0.097	0	40	ACAB	
NS(=O)(=O)Cc1ccsc1	38136999	SLVRRTVTWLZQSL-UHFFFAOYSA-N	177.250	0.537	0	40	ACAB	
O=C(O)c1ccc(NO)cn1	39057755	UZGMYUMCCUDIQG-UHFFFAOYSA-N	154.125	0.581	0	40	ACAB	
O=C(O)[C@H]1CNC[C@@H](F)C1	39065960	ABCIBAVERQIFAT-UHNVWZDZSA-N	147.149	0.019	0	40	ACAB	
NC(=O)CC1(N)CCCCC1	39074245	ZYWMEVIOOGVDMP-UHFFFAOYSA-N	156.229	0.523	0	40	ACAB	
Nc1ccc(-c2n[nH]c(N)n2)cc1	39074556	JYFZEHFKXDDOGU-UHFFFAOYSA-N	175.195	0.636	0	40	ACAB	
COC(=O)[C@@]1(C)OC1(C)C	39087509	UKCJTRWZTQTKDO-SSDOTTSWSA-N	144.170	0.727	0	40	ACAB	
OCc1cnn(CC2CC2)c1	54724066	APWROXBUWZZZRY-UHFFFAOYSA-N	152.197	0.785	0	40	ACAB	
Cn1ccnc(Cl)c1=O	71790921	DKRZOECINQAWFK-UHFFFAOYSA-N	144.561	0.434	0	40	ACAB	in-vitro
C[C@@H](O)CO[C@@H]1CCOC1	74923651	YXQHTMHKFJDEHB-RNFRBKRXSA-N	146.186	0.173	0	40	ACAB	in-vitro
C1Cc2c(nnn2C2CC2)CN1	85343074	OYTMVYQKEXTFGJ-UHFFFAOYSA-N	164.212	0.259	0	40	ACAB	
NCc1cn(-c2cccnc2)cn1	95094120	FSVPMVAWLFBBOG-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	
CN1CC(=O)Nc2ncccc21	95097715	JVVNBORVYVBQHU-UHFFFAOYSA-N	163.180	0.470	0	40	ACAB	
C1COCC2(CCOCC2)CN1	95882078	JMCANWXKEVZZPJ-UHFFFAOYSA-N	171.240	0.403	0	40	ACAB	in-vitro
CC(C)[C@H](CO)NCc1ccn(C)n1	96524394	DLWQGMQBWIOSCZ-JTQLQIEISA-N	197.282	0.527	0	40	ACAB	
O=C1O[C@H]2CC[C@H]1C2	100494850	PXIPIYIAXWNZCU-WHFBIAKZSA-N	112.128	0.712	0	40	ACAB	
CC1=C[C@H](O)n2ncnc2N1	100931382	RWMGIWLOQYWCAD-YFKPBYRVSA-N	152.157	0.098	0	40	ACAB	
CC(C)Oc1ccnc(C(=O)O)n1	108266971	LOYNFINPCJDPRC-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	
C[C@@]1(O)CC[C@@H](C(=O)O)C1	118190488	JPTYCJFWYHNOFX-IYSWYEEDSA-N	144.170	0.622	0	40	ACAB	
COC(=O)C1=C[C@H](OC)O[C@@H]1OC	142445509	TVAGUVQXWNNCPF-SVRRBLITSA-N	188.179	0.061	0	40	ACAB	
Clc1cnc(N2CCOCC2)cn1	199560827	QXSXUGFYNHPZFD-UHFFFAOYSA-N	199.641	0.967	0	40	ACAB	
CCN1C[C@@H]2C[C@H](CN[C@@H]2C)C1	242575037	NPNBXJNYUMJHCF-BBBLOLIVSA-N	168.284	0.936	0	40	ACAB	
C[C@H](F)C(=N)N	257197743	IEYONQPMIVOIIH-REOHCLBHSA-N	90.101	0.280	0	40	ACAB	
COC(=O)[C@H](N)C12CC(F)(C1)C2	258833813	LZLLNTPWKQSELP-JADALISFSA-N	173.187	0.379	0	40	ACAB	
N[C@](F)(Cc1ccccc1)C(=O)O	1580774	WYWLYZBQCIXWEU-SECBINFHSA-N	183.182	0.938	0	40	ACAB	
CCC1(CC)N=C2OCCN2C1=O	1766997	QSHLXRKSJURKNO-UHFFFAOYSA-N	182.223	0.774	0	40	ACAB	
COC[n+]1cn(-c2ccccc2)cn1	4789465	XJTWRBFIALRWFP-UHFFFAOYSA-N	190.226	0.764	0	40	ACAB	
O=C(O)CNC(=O)C1=CCCCC1	5133565	OSUSJBWSQBKORT-UHFFFAOYSA-N	183.207	0.688	0	40	ACAB	in-vitro
CCCCN1CCO[C@@H](CN)C1	11885743	CBPFTWPNSVBPHU-VIFPVBQESA-N	172.272	0.446	0	40	ACAB	
c1cc(-n2cnnc2)ccn1	16546125	HGBIXRBWIWLVML-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1CCNC[C@@H]1C	16697916	PXBYFCRSEFPAKW-YUMQZZPRSA-N	171.240	0.795	0	40	ACAB	in-vitro
O=C1CCN2CCC[C@H]2C1	18506830	CQTKSBAHMPWPQD-ZETCQYMHSA-N	139.198	0.814	0	40	ACAB	in-vitro
CCN1CCC[C@H]1CNCCN(C)C	20054269	ZMVVDZONFGZUNP-NSHDSACASA-N	199.342	0.622	0	40	ACAB	in-vitro
N[C@H]1CCN2CCC[C@@H]12	23352117	NEZWZGLYKBFCQX-BQBZGAKWSA-N	126.203	0.182	0	40	ACAB	in-vitro
COc1nn(C)c(=O)c2ccccc12	24576702	OOBOHLMZBCSOLV-UHFFFAOYSA-N	190.202	0.942	0	40	ACAB	
c1ccc2c(c1)NC[C@H]1CNCCN21	26146808	PVOSECZBLPUJLZ-SECBINFHSA-N	189.262	0.890	0	40	ACAB	
Oc1ncc2nccnc2n1	26459879	VWXIHLCLIOQWRA-UHFFFAOYSA-N	148.125	0.125	0	40	ACAB	
CN(C)Cc1cc[nH]n1	34368841	LLKOZMHYQAXSJG-UHFFFAOYSA-N	125.175	0.471	0	40	ACAB	in-vitro
CS[C@@H](C)[C@H](O)C(=O)O	34413638	CAVZJOVYUUAHAP-IMJSIDKUSA-N	150.199	0.183	0	40	ACAB	
Cn1nnc2cccc(C=O)c21	34423465	YURRLZPULCNZHM-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
COc1cc(OC)c(N)nn1	35683147	ZRLRIWOGNHFUOD-UHFFFAOYSA-N	155.157	0.076	0	40	ACAB	
O=C(O)c1cnn(-c2ccncc2)c1	35779312	HRKRCTONQOYQPH-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
CCOCCNC[C@H](C)C(=O)OC	36229375	OQRHCRWPOTXMJY-QMMMGPOBSA-N	189.255	0.422	0	40	ACAB	in-vitro
O=C(O)CC[C@@H](O)C(F)(F)F	39147796	ZRKUGOYMESVCEI-GSVOUGTGSA-N	172.102	0.774	0	40	ACAB	
C1CC(OC2CCOCC2)CCN1	40993281	HZUSVGKWIHLFQN-UHFFFAOYSA-N	185.267	0.934	0	40	ACAB	in-vitro
NC[C@H]1C[C@H]1C1CC1	54587165	BYYWMKYHSJUWJR-RQJHMYQMSA-N	111.188	0.991	0	40	ACAB	
C[C@H](C(=O)O)c1ccnn1C	69021215	QIWLLKQSDGUGBN-YFKPBYRVSA-N	154.169	0.608	0	40	ACAB	
Nc1nnc2c(Cl)nccn12	70616356	VRDFVDWJEYJRQG-UHFFFAOYSA-N	169.575	0.360	0	40	ACAB	
NCc1ccn(CC2CCOCC2)n1	70630970	UIEOAFJKFGJGTQ-UHFFFAOYSA-N	195.266	0.768	0	40	ACAB	
N[C@H](C(=O)O)c1cccc2c1OCO2	72191108	QSWQFCBVUXTILZ-ZETCQYMHSA-N	195.174	0.500	0	40	ACAB	
CNC(=O)[C@H](N)c1ccc(C)cc1	77267056	IATGFJOUJHTONX-SECBINFHSA-N	178.235	0.741	0	40	ACAB	
COc1cc(C2CC2)nc(N)n1	78404595	ZTYQFBWAJFVDHX-UHFFFAOYSA-N	165.196	0.945	0	40	ACAB	
CN(C)C(=O)O[C@H]1CCCNC1	86229663	NFSWAGGCLPQHAX-ZETCQYMHSA-N	172.228	0.437	0	40	ACAB	
CN1C(=O)N[C@H](C(=O)O)C12CCC2	96509466	HTDOMHWDNWGNAR-RXMQYKEDSA-N	184.195	0.017	0	40	ACAB	
C[C@@H](O)C1(CN)CC1	96527015	TWEHHQLMJNJXOR-RXMQYKEDSA-N	115.176	0.106	0	40	ACAB	
N[C@@H]1C[C@@H]1O[C@@H]1CCCCO1	100362409	JDCHTSRZCFQCAC-GJMOJQLCSA-N	157.213	0.629	0	40	ACAB	
OC[C@@H]1C[C@@H]2C=C[C@@H]1O2	100526755	FUCCKJSLKAHDNQ-ACZMJKKPSA-N	126.155	0.322	0	40	ACAB	
C[C@@H](O)c1ncccc1N	103191759	ICOLWMCUJDUGFP-RXMQYKEDSA-N	138.170	0.717	0	40	ACAB	
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC1=O	104647124	JDRIJDPCYNFZIT-ACZMJKKPSA-N	184.239	0.036	0	40	ACAB	biogenic,in-vitro
N[C@@H](Cc1cc(C2CC2)on1)C(=O)O	107186503	CUUBVTCTVTZHCY-ZETCQYMHSA-N	196.206	0.506	0	40	ACAB	
COc1ccnc(NC(N)=S)c1	142226682	XWGTWUYPEGOISB-UHFFFAOYSA-N	183.236	0.746	0	40	ACAB	
CCS(=O)(=O)[C@@H]1CC[C@@H](CN)C1	217949335	MKRSBUWJTZMWPU-HTQZYQBOSA-N	191.296	0.549	0	40	ACAB	
Fc1cccn2ncnc12	238570915	KAGBXLALZNNNME-UHFFFAOYSA-N	137.117	0.868	0	40	ACAB	
COC(=O)[C@@H]1C(=O)[C@H]2CCN1C[C@@H]2C	257197750	IKIWWXKIIVIYBS-FXQIFTODSA-N	197.234	0.069	0	40	ACAB	
O=c1ccc(C2CC2)nn1CCO	306348872	UOKDJWOONYOWLW-UHFFFAOYSA-N	180.207	0.113	0	40	ACAB	
Nc1ccc2c(c1)CCS(=O)(=O)C2	307278645	VALOUYMQLNRMQM-UHFFFAOYSA-N	197.259	0.740	0	40	ACAB	
CCOCc1ccn(C)n1	408715200	FNQSOUAMCCCVDU-UHFFFAOYSA-N	140.186	0.957	0	40	ACAB	
CCCn1cnc2c(N)ncnc21	1690931	QTULKOMMYIUZQD-UHFFFAOYSA-N	177.211	0.819	0	40	ACAB	in-vivo
CSCSC[C@H](N)CO	1762897	UNCTWCSOFDCGIW-RXMQYKEDSA-N	167.299	0.360	0	40	ACAB	
CC(=O)O[C@@]1(C)CCS(=O)(=O)C1	4110754	PFILHHQLSCARGI-ZETCQYMHSA-N	192.236	0.127	0	40	ACAB	
CS(=O)(=O)c1nsc(Cl)n1	4290471	OJHNOEXAECSREP-UHFFFAOYSA-N	198.656	0.595	0	40	ACAB	
CCOC(=O)N=S=O	5459394	WWKLPECCKCCXBJ-UHFFFAOYSA-N	135.144	0.540	0	40	ACAB	
NN1CCO[C@@H](c2ccccc2)C1	19167678	IKCWRYFGKAKWBM-SNVBAGLBSA-N	178.235	0.934	0	40	ACAB	
CCCC(=O)N[C@@H]1CCCNC1	19398130	JBTMXZAUERTTFX-MRVPVSSYSA-N	170.256	0.655	0	40	ACAB	in-vitro
Cc1cc[nH]c(=O)c1N	21982039	GJEPRGDZYVJETA-UHFFFAOYSA-N	124.143	0.266	0	40	ACAB	
CC(C)(C)n1ncc2c(=O)[nH]cnc21	26420874	ZZRIVNFFUGROHS-UHFFFAOYSA-N	192.222	0.875	0	40	ACAB	
COC(=O)[C@@H](O)c1ccccc1OC	32175591	KFHNZFDETCOCCF-VIFPVBQESA-N	196.202	0.902	0	40	ACAB	in-vitro
N[C@H]1CCc2ncccc2C1	32628526	FHNCLWIIGMLHNP-QMMMGPOBSA-N	148.209	0.898	0	40	ACAB	in-vitro
CC[C@H](O)[C@H]1CCCN1	33961371	LFTVAAQLOUXONP-RQJHMYQMSA-N	129.203	0.509	0	40	ACAB	
CC1(C)CC(=O)C[C@H](C(=O)O)O1	34427333	GOSWKAUXSSSOGO-ZCFIWIBFSA-N	172.180	0.598	0	40	ACAB	
O=C(O)Cn1nccc1C(F)(F)F	38283426	LLYFBVOGPOUFBC-UHFFFAOYSA-N	194.112	0.987	0	40	ACAB	
C[S@@](=O)c1ncccn1	39053629	LWMNQZSYAOWVPE-VIFPVBQESA-N	142.183	0.214	0	40	ACAB	in-vitro
c1cnc(N[C@H]2CCCNC2)cn1	40434801	BRHCEHBEWSIJEB-QMMMGPOBSA-N	178.239	0.641	0	40	ACAB	
CNC1(CO)CCSCC1	41058917	KWLXIBTYPGGAEF-UHFFFAOYSA-N	161.270	0.464	0	40	ACAB	in-vitro
CC[C@@H](C)C1=NNC(S)=NN1	49474180	LGSWTMRYIGYUGH-SCSAIBSYSA-N	172.257	0.740	0	40	ACAB	
COC[C@@H](O)C(C)C	49672172	XFYWHZOKFISCGP-ZCFIWIBFSA-N	118.176	0.650	0	40	ACAB	in-vitro
COCC(=O)N[C@@H](C)C(C)C	70224942	GBJNIQRCJOGWML-ZETCQYMHSA-N	159.229	0.794	0	40	ACAB	
C[C@H](OCCN)c1cnn(C)c1	72219921	TYBXXLLYNSYKLG-ZETCQYMHSA-N	169.228	0.456	0	40	ACAB	
C[C@H](O)c1ccc(N)nc1	72225122	LFMPKMMDRCQTGT-YFKPBYRVSA-N	138.170	0.717	0	40	ACAB	
COC(=O)/C=C/C=C=O	72283149	SLYOWZGCTUQFHZ-DUXPYHPUSA-N	126.111	0.103	0	40	ACAB	
CCC[C@@H](N)C1(O)CCN(C)CC1	74279863	VYOCLOGOTOCZGR-SECBINFHSA-N	186.299	0.571	0	40	ACAB	
O=C(O)[C@@H]1NCC[C@H]1C(F)(F)F	76607701	XBIQIKRXEMTIOI-QWWZWVQMSA-N	183.129	0.611	0	40	ACAB	
Fc1cnc(N2CCCNCC2)nc1	79439792	YCTWNCRSCCDHCG-UHFFFAOYSA-N	196.229	0.415	0	40	ACAB	
Cn1nnc2c1C[C@H](C(=O)O)CC2	82396044	KSSGMJJRJZLREA-RXMQYKEDSA-N	181.195	0.005	0	40	ACAB	in-vitro
O=C1Cc2ncnc(Cl)c2N1	84236129	KZDGMBIFOZKEAK-UHFFFAOYSA-N	169.571	0.625	0	40	ACAB	
CC[C@H](C)C(=O)NC[C@H]1CO1	95097084	CQGKVQWHMFAJRA-BQBZGAKWSA-N	157.213	0.548	0	40	ACAB	
O=C1C=C(C(F)(F)F)C(=O)N1	96509645	PPEDISKVZOUUOY-UHFFFAOYSA-N	165.070	0.132	0	40	ACAB	
O=C(O)c1nn2c(c1C(=O)O)CCC2	98212402	MNTIHILOJVHHDY-UHFFFAOYSA-N	196.162	0.226	0	40	ACAB	
CCOC(=O)[C@]12C[C@@H]1CCCN2	100445831	QMUOCTUQHPUAAW-CBAPKCEASA-N	169.224	0.692	0	40	ACAB	
OCCN1C[C@H]2CCC[C@H]1O2	100531335	MDQSUBXWKFPVPI-HTQZYQBOSA-N	157.213	0.190	0	40	ACAB	
Cc1ccc([C@H](C)NN)cn1	104557721	LOYBGAATPXFGDC-ZETCQYMHSA-N	151.213	0.914	0	40	ACAB	
O=C1C[C@H]2CC[C@@H](CN1)O2	104624971	MBHRDVAZLPWLJP-RITPCOANSA-N	141.170	0.054	0	40	ACAB	
CN1CCN=C1[C@@H]1CCCCN1	108265115	YDZSOZIBUUZEGT-QMMMGPOBSA-N	167.256	0.472	0	40	ACAB	
CC1(C)COC[C@H](CO)O1	115457685	VDHPCUZQKVYRPU-LURJTMIESA-N	146.186	0.173	0	40	ACAB	
CCOC(=O)c1ccc(C(=O)O)nn1	116756237	IAKGODNDDOWLEN-UHFFFAOYSA-N	196.162	0.352	0	40	ACAB	
C[C@@H](O)CC1(O)CCC1	200232541	UERVGSUZIDLCLH-ZCFIWIBFSA-N	130.187	0.672	0	40	ACAB	
NCC1(F)CC2(C1)OCCO2	953075102	KMAIKLBJSZVNPO-UHFFFAOYSA-N	161.176	0.190	0	40	ACAB	
C[n+]1noc(O)c1-c1ccccc1	38383	VRJLMYJFAGRJGJ-UHFFFAOYSA-O	177.183	0.872	0	40	ACAB	
O=C(O)CCCC(=O)N1CCCC1	204079	WFRISUAVYJAVNH-UHFFFAOYSA-N	185.223	0.864	0	40	ACAB	
O=C1CC[C@@H]2SCC(=O)N12	1392180	ZMILQBKLTPNWTG-LURJTMIESA-N	157.194	0.208	0	40	ACAB	
CN1C(=O)NC(=O)C2(CCCC2)C1=O	1752189	VBHSLXRKNCBABO-UHFFFAOYSA-N	196.206	0.255	0	40	ACAB	
C[C@@H](O)CO[C@H](C)CO[C@H](C)CO	5751431	LCZVSXRMYJUNFX-IWSPIJDZSA-N	192.255	0.170	0	40	ACAB	in-vitro
CCCCN(C)C(=O)CN	11957128	QCWRFNBRPCTXCT-UHFFFAOYSA-N	144.218	0.204	0	40	ACAB	
Cn1/c(=N/N)sc2cc(O)ccc21	13162078	OHHOZXUDUWERHN-NTMALXAHSA-N	195.247	0.720	0	40	ACAB	
Nc1cc(=O)[nH]c(-c2ccccn2)n1	13469750	GLIITTLXUIDKLK-UHFFFAOYSA-N	188.190	0.414	0	40	ACAB	
CC(C)c1nccn1C[C@H](O)CN	20030423	ADFWGSJOSSBPHK-MRVPVSSYSA-N	183.255	0.326	0	40	ACAB	
Cc1ccc(C=O)c(=O)[nH]1	20443891	DGRLFJFWFJNPDX-UHFFFAOYSA-N	137.138	0.496	0	40	ACAB	
Cc1noc([C@H]2CCN(C)C2)n1	26647691	GFEPBOWKWNAPQC-ZETCQYMHSA-N	167.212	0.797	0	40	ACAB	
C[C@@H]1CC[C@@H](O)CN1C	32136700	XINHGUGIHCODEP-RNFRBKRXSA-N	129.203	0.461	0	40	ACAB	
Cc1cc(C)n(CC(=O)N(C)C)n1	32842892	QCXACOQZSQOLTK-UHFFFAOYSA-N	181.239	0.588	0	40	ACAB	
COCc1c[n+]([O-])c(C)cn1	33885198	KKKHJYGCTVKQEM-UHFFFAOYSA-N	154.169	0.170	0	40	ACAB	
COC(=O)/C=C/c1ncc[nH]1	34478740	RAZUTRCEYZQRTK-NSCUHMNNSA-N	152.153	0.596	0	40	ACAB	
CCC(=O)N1CC[C@H]2CNC[C@H]21	36236597	DGIZWCQAEXKTTL-JGVFFNPUSA-N	168.240	0.217	0	40	ACAB	
COc1cc(CCN)ccn1	38522709	DUGYYNICKFCEHC-UHFFFAOYSA-N	152.197	0.591	0	40	ACAB	in-vitro
CCNC(=O)c1cccc(N)n1	51069291	WJFBKBSNTHADQH-UHFFFAOYSA-N	165.196	0.414	0	40	ACAB	
CCN1CCC[C@@H](NC)C1	53201334	KBDGONBZHXXCFY-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
c1ccc(C[C@@H]2CNCCO2)nc1	83963954	RPNRCILVPZBXOS-SNVBAGLBSA-N	178.235	0.613	0	40	ACAB	
C[C@]1(CCCO)CCCN1	88613711	URVMAVWYKUWGMW-MRVPVSSYSA-N	143.230	0.901	0	40	ACAB	in-vitro
CN(CCN)C1CCCC1	90225610	YUGHUGYCOBWRDH-UHFFFAOYSA-N	142.246	0.820	0	40	ACAB	in-vitro
CC(C)CC(=O)N1C[C@H](C)[C@H](O)C1	95454219	HHLBJBWYXOSUMT-DTWKUNHWSA-N	185.267	0.872	0	40	ACAB	
O=C1CC(CF)C1	95617080	JFJKSGPEXHPCNC-UHFFFAOYSA-N	102.108	0.935	0	40	ACAB	
COC(=O)C1C[C@@H]2CC[C@@H](C1)N2	100049095	RYWPBJUZHWNQGP-YUMQZZPRSA-N	169.224	0.690	0	40	ACAB	
CN1C[C@@H]2CCC[C@H](C1)N2	104630296	LUEAYJCCKCDJLA-OCAPTIKFSA-N	140.230	0.443	0	40	ACAB	
O=c1cc(O)c2cc(O)cc(O)c2[nH]1	155737187	OHPSBTKGTILZMB-UHFFFAOYSA-N	193.158	0.645	0	40	ACAB	
Cc1cc(N)nc2ccnn12	211833665	GXLUARVSTAWWKE-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
N[C@H]1COC[C@H]1Nc1ccccc1F	218678593	FBWKXDJJDKDRDQ-WCBMZHEXSA-N	196.225	0.964	0	40	ACAB	
CN1C[C@@H](C(=O)O)OC(C)(C)C1	219443587	QEAZTNFRUQGZAM-LURJTMIESA-N	173.212	0.180	0	40	ACAB	
CC(C)Cn1ncc(C=O)c1N	242495175	FXYATWPQMWZLDA-UHFFFAOYSA-N	167.212	0.934	0	40	ACAB	
NC(=O)c1ccnn1CC(F)F	306190255	FSVFFTSPXJJTPW-UHFFFAOYSA-N	175.138	0.247	0	40	ACAB	
Cc1cnn(Cc2cc(N)n(C)n2)c1	408715590	BYDAOPWQBOAVQP-UHFFFAOYSA-N	191.238	0.556	0	40	ACAB	
CN(c1ncccn1)[C@H]1CC[C@@H]1O	585298677	YYXHNOHXVGLRTF-YUMQZZPRSA-N	179.223	0.436	0	40	ACAB	
Cc1nsc(OC2COC2)n1	585651567	FMADDLLUMSHHHF-UHFFFAOYSA-N	172.209	0.624	0	40	ACAB	
Cc1nn2c(c1C(=O)O)OC[C@H](C)C2	616576265	QBYNQVTWHIHPLO-RXMQYKEDSA-N	196.206	0.918	0	40	ACAB	
C[C@@H]1CN2SN1C[C@H]2C	4783009	JEJYCWGLAZJVTL-PHDIDXHHSA-N	144.243	0.958	0	40	ACAB	
CCCn1c(C)nc2[nH]ncc2c1=O	5478802	ODXICHJGFHEWDE-UHFFFAOYSA-N	192.222	0.838	0	40	ACAB	
Cc1cc(O)nc(NC#N)n1	8732302	WGBRHUINONWPFT-UHFFFAOYSA-N	150.141	0.384	0	40	ACAB	in-vitro
NC(=O)NOCCc1ccccc1	11917691	MITRAAGUMLIXPV-UHFFFAOYSA-N	180.207	0.829	0	40	ACAB	
Cc1cnn(CCCO)c1	12357729	BZNPRBHEZCFDBN-UHFFFAOYSA-N	140.186	0.574	0	40	ACAB	
CN1C(=O)C(=O)c2ccc(F)cc21	19967011	BDMHRNWVOHIJLN-UHFFFAOYSA-N	179.150	0.985	0	40	ACAB	in-vitro
O=Cc1ccc(Cl)nn1	21982409	YDHRPQYMQCOQQT-UHFFFAOYSA-N	142.545	0.943	0	40	ACAB	in-vitro
c1cc(CN2CCNCC2)co1	34517417	GBENEUKPWXEEBO-UHFFFAOYSA-N	166.224	0.685	0	40	ACAB	
CC[C@]1(CN)CC(C)=NO1	35655716	JYZKMBXRBXYBSB-SSDOTTSWSA-N	142.202	0.890	0	40	ACAB	
NC[C@H]1CN2CCCC[C@H]2CO1	36092208	HGHFOXXRWZPFQQ-IUCAKERBSA-N	170.256	0.198	0	40	ACAB	
NCCn1cnc2ccsc2c1=O	37382794	RLBQITSEZMWQPO-UHFFFAOYSA-N	195.247	0.417	0	40	ACAB	
N=C(N)CN1CCCCC1	38986363	SIUGISPTQIWBCP-UHFFFAOYSA-N	141.218	0.408	0	40	ACAB	
Cc1cc(C=O)nc(C)n1	39053771	DDNZMSHBGPIXPX-UHFFFAOYSA-N	136.154	0.906	0	40	ACAB	
C[C@@H]1CC(O)C[C@@H](C)N1C	39192792	RNYCGIOXRWNPLF-RNFRBKRXSA-N	143.230	0.850	0	40	ACAB	
Cc1nc2c(o1)CCNC2	40434630	PQIWEXROWQJDAS-UHFFFAOYSA-N	138.170	0.629	0	40	ACAB	in-vitro
O=C(O)c1cn(C[C@@H]2CCOC2)nn1	50213459	XYHRNKMEKLECCT-LURJTMIESA-N	197.194	0.013	0	40	ACAB	
C1CC(N2CCCNCC2)C1	52213776	PEUPRRYADLJLAD-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	in-vitro
C[C@H](CC(=O)O)[C@H]1CCCN1	72208189	ONEBMMNDSHTUTR-RNFRBKRXSA-N	157.213	0.849	0	40	ACAB	
CN1C(=O)CCC[C@@H]2CNCC[C@H]21	82395180	HXHSLJFKABEDMP-RKDXNWHRSA-N	182.267	0.607	0	40	ACAB	
C[C@H](O)c1cnn(C)c1N	83747195	XSNAGDHOYBICRO-BYPYZUCNSA-N	141.174	0.056	0	40	ACAB	
COC(=O)C1CC2(CCNCC2)C1	84309893	RLLNKDKSEKTZBF-UHFFFAOYSA-N	183.251	0.939	0	40	ACAB	
CCn1ncc2c(c1=O)CCCN2	95098001	WQBVDPYQCORCSJ-UHFFFAOYSA-N	179.223	0.621	0	40	ACAB	
CCO[C@H]1C[C@H](O)C12CCOCC2	95883295	CHKDSMZFHOZVDI-IUCAKERBSA-N	186.251	0.953	0	40	ACAB	in-vitro
NNc1ncc2ccccc2n1	95884120	SGMABXRSPZLOPP-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	
CC[C@H]([C@H](C)N)S(C)(=O)=O	96524914	JHMNSRNFWLUGNS-NTSWFWBYSA-N	165.258	0.157	0	40	ACAB	
O=C1Cc2ccccc2OC1=O	100177636	CDSULTPOCMWJCM-UHFFFAOYSA-N	162.144	0.717	0	40	ACAB	
SC1=NN=NC1	100505401	BDAOOMQRIMJBNH-UHFFFAOYSA-N	101.134	0.696	0	40	ACAB	
CN(C)[C@@H]1CNCC1(C)C	104696604	QUNVMLUFUVTPLN-SSDOTTSWSA-N	142.246	0.546	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]1C(F)F	104721603	AQPYFAYLGMEWCD-PWNYCUMCSA-N	136.097	0.972	0	40	ACAB	in-vitro
CC(C)[C@H](C(=O)O)c1nc[nH]n1	108287783	NRZRFCYMYYPTFR-YFKPBYRVSA-N	169.184	0.629	0	40	ACAB	
CC[C@@]1(C)C[C@]1(NC(C)=O)C(=O)O	256054846	YAUVVNSDDGXMHP-IUCAKERBSA-N	185.223	0.766	0	40	ACAB	
Nc1nc2c(o1)CCCC2=O	307473872	WACJDTYTFXSMIN-UHFFFAOYSA-N	152.153	0.776	0	40	ACAB	
CC(=O)c1[nH]c(=O)[nH]c1C	161333	BOLAKRYXHRIMIX-UHFFFAOYSA-N	140.142	0.214	0	40	ACAB	in-vitro
Cc1cccc(N)[n+]1[O-]	332659	NQADKACVZBARIW-UHFFFAOYSA-N	124.143	0.211	0	40	ACAB	
COCC(=O)NCc1cccnc1	341783	AEBRKHYCHNUZNM-UHFFFAOYSA-N	180.207	0.344	0	40	ACAB	
C[C@H]1CC(=O)CCS1(=O)=O	1424679	XNGXFTXOAUKHHQ-YFKPBYRVSA-N	162.210	0.153	0	40	ACAB	
CC(=O)O[C@H](C(N)=O)c1ccccc1	1747820	FCZWNTWSYOQRRZ-VIFPVBQESA-N	193.202	0.776	0	40	ACAB	
Sc1nnnn1C[C@H]1CCCO1	4218699	SYOBWORJANEUTG-RXMQYKEDSA-N	186.240	0.141	0	40	ACAB	in-vitro
O=C1NS(=O)(=O)Cc2ccccc21	5934834	UYXCSOAMZMOWRY-UHFFFAOYSA-N	197.215	0.260	0	40	ACAB	in-vitro
F[C@H]1COc2ccnn2C1	18554892	KACUENSYCWCRNT-RXMQYKEDSA-N	142.133	0.614	0	40	ACAB	
COC(=O)NC1CCNCC1	19816302	CBZBASXHQRREBQ-UHFFFAOYSA-N	158.201	0.094	0	40	ACAB	in-vitro
Cn1cc(NCc2ccnn2C)cn1	20350987	OGDHGDZROWWLJT-UHFFFAOYSA-N	191.238	0.766	0	40	ACAB	
CCC(=O)N1CCN(CC)CC1	20356072	YCPHYWXULMSLMG-UHFFFAOYSA-N	170.256	0.561	0	40	ACAB	
COC(=O)[C@@H](C)N(C)C	22122916	YQALCVILRBWLNX-RXMQYKEDSA-N	131.175	0.110	0	40	ACAB	
CCn1ccc(=O)n2nccc12	27705450	ZONRSEVQXRIACN-UHFFFAOYSA-N	163.180	0.516	0	40	ACAB	
Cc1ccc(F)c[n+]1[O-]	39116707	RIUFOUJMGXWZCJ-UHFFFAOYSA-N	127.118	0.768	0	40	ACAB	
C[C@]1(C(=O)O)CCC(=O)C1	39399444	DSYSJIYHGXBBFE-ZETCQYMHSA-N	142.154	0.830	0	40	ACAB	
c1cnc(OCC2CCNCC2)cn1	51869860	BBXTXXSIROQNJB-UHFFFAOYSA-N	193.250	0.855	0	40	ACAB	
OCc1nnc(C2CC2)s1	72206850	LQPRDUAARQJCOO-UHFFFAOYSA-N	156.210	0.908	0	40	ACAB	
Cc1ccc([C@H](C)N)c(=O)[nH]1	72226569	IYAJHYAYQAHJGA-LURJTMIESA-N	152.197	0.703	0	40	ACAB	
CC1(C)OC[C@H](CNC(=O)C2CC2)O1	79107391	BOXMUGALSOZALJ-QMMMGPOBSA-N	199.250	0.664	0	40	ACAB	
NC(=S)c1cncc(N)c1	82046690	NALLSUJZLCDRJA-UHFFFAOYSA-N	153.210	0.298	0	40	ACAB	
CC(C)OC(=O)NC1CNC1	85256215	ZIGWUQCEXUFSTK-UHFFFAOYSA-N	158.201	0.093	0	40	ACAB	
CNC(=O)[C@@]12CC[C@@H](C[C@H]1O)C2(C)C	85385744	CGAYPKCQMAMDCV-VAOFZXAKSA-N	197.278	0.920	0	40	ACAB	
CN1CCC(=O)Nc2cnccc21	86159365	SUESKKPTBIXDSA-UHFFFAOYSA-N	177.207	0.860	0	40	ACAB	
C1CC(CN2C[C@@H]3C[C@H]2CN3)CCO1	96058528	CUTXHXZTFVHTKP-QWRGUYRKSA-N	196.294	0.459	0	40	ACAB	
NC[C@@H]1COc2cscc2O1	98188655	OMODOTVFILQOGO-RXMQYKEDSA-N	171.221	0.847	0	40	ACAB	
C[C@@]1(c2cccnc2)CNCCO1	108291980	WBACVUKAHZXQOW-JTQLQIEISA-N	178.235	0.917	0	40	ACAB	
Cc1ncc(CO)nc1C	197121179	JQYGKXNNSAWQMZ-UHFFFAOYSA-N	138.170	0.586	0	40	ACAB	
COC(=O)[C@@]1(N)C[C@@]12CCCOC2	213194992	YJJAOAHABOZKOS-BDAKNGLRSA-N	185.223	0.057	0	40	ACAB	
COC(=O)c1cc2ccc(N)nc2[nH]1	214887183	SJVWBOQVRZYUIU-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
O=C1COCC[C@]12CCCO2	252492753	MVCAMUSSACGJOA-MRVPVSSYSA-N	156.181	0.525	0	40	ACAB	
CCOC(=O)[C@@H](C)NC1CSC1	308001525	ZTUNAEJOJISILS-ZCFIWIBFSA-N	189.280	0.643	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@@H]1C[C@H]2C(=O)O	710681238	WLSWKHIKVUKXAW-WCTZXXKLSA-N	169.224	0.835	0	40	ACAB	
O=C(O)/C=C/C(=O)NCC1CC1	100774	MLUKRQYKYHTYSD-ONEGZZNKSA-N	169.180	0.153	0	40	ACAB	
C[C@H]1CN[C@H](C(=O)O)C1	1605762	KKJQZEWNZXRJFG-UHNVWZDZSA-N	129.159	0.069	0	40	ACAB	endogenous,in-man
CCN1C(=O)OC(C)(C)C1=O	1634341	SIGSNYAYBSJATD-UHFFFAOYSA-N	157.169	0.764	0	40	ACAB	in-vitro
Cc1c(C)[n+]([O-])c2c([n+]1[O-])CCC2	1786148	YMXGIAFUTSUAEB-UHFFFAOYSA-N	180.207	0.059	0	40	ACAB	
NCCCN1CCSCC1	2513801	RECTZHBMZRYGEN-UHFFFAOYSA-N	160.286	0.384	0	40	ACAB	in-vitro
OCc1ccn2c1[C@@H](O)CC2	5004738	QFPRRXUPCPFWKD-ZETCQYMHSA-N	153.181	0.418	0	40	ACAB	
NNC1=Nc2ccccc2C1=O	5668451	JJEWCHZOBMLTMC-UHFFFAOYSA-N	161.164	0.376	0	40	ACAB	
CSc1nnc2nc[nH]n12	6425475	CSPQAFCNTBGPAI-UHFFFAOYSA-N	155.186	0.174	0	40	ACAB	
CO[C@H]1C[C@H](C)N=C(S)N1	13686437	CDBYUYPJONEINY-WHFBIAKZSA-N	160.242	0.627	0	40	ACAB	
Cn1cc(-c2nnc(N)o2)cn1	20216104	COANXUGIIFMLLP-UHFFFAOYSA-N	165.156	0.052	0	40	ACAB	in-vitro
COC[C@@H](C)NC(=O)C1CC1	22251134	DOZRHJWNRNKCDP-ZCFIWIBFSA-N	157.213	0.548	0	40	ACAB	
O=Cc1nnn2ccccc12	24729000	HTEFAZUTXMJEHE-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
CNC(=O)[C@H]1Cc2ccccc2CN1	36378392	FPGCNHBNSLPKMJ-SNVBAGLBSA-N	190.246	0.447	0	40	ACAB	
S=c1[nH]c2c([nH]1)NON2	40174027	ZTKHRWMZHPVTGB-UHFFFAOYSA-N	144.159	0.756	0	40	ACAB	
NC(=O)[C@H](NCC1CC1)C1CC1	41047442	FRRJUQVZHDHGPJ-MRVPVSSYSA-N	168.240	0.250	0	40	ACAB	in-vitro
CC(C)[C@@H](O)CCN	41166819	ZTKFDYZSGCIKNI-LURJTMIESA-N	117.192	0.352	0	40	ACAB	in-vitro
O=C(O)c1cccc2oc(=O)[nH]c12	71477375	BHUOYWFKNMUNNR-UHFFFAOYSA-N	179.131	0.819	0	40	ACAB	in-vitro
COc1ccc([C@@]2(O)CCNC2)cc1	71506347	GAJBPAPQYHLXQB-LLVKDONJSA-N	193.246	0.876	0	40	ACAB	
Nc1cc([C@@H]2CCOC2)n[nH]1	72226772	IFFLWHXSAKIHCW-RXMQYKEDSA-N	153.185	0.496	0	40	ACAB	
O=C1NCCn2c(Cl)ccc21	72414133	ZFHLETWVIUZYMD-UHFFFAOYSA-N	170.599	0.885	0	40	ACAB	
Cc1cn(C)c2nc(N)ncc12	74341454	UDDVLAQCIXPPFT-UHFFFAOYSA-N	162.196	0.859	0	40	ACAB	
C[C@@]1(O)CCC[C@H](N)C1	75523332	BOGDMYSQASBAPE-NKWVEPMBSA-N	129.203	0.639	0	40	ACAB	
C[S@@]1(=O)=NC=C(C(=O)O)C=C1	75563370	PGGRSXMFTLBAPL-NSHDSACASA-N	173.193	0.580	0	40	ACAB	in-vitro
Cn1ncc2c1C[C@@H](C(=O)O)CC2	82396684	QJYIDHFECIZGMM-LURJTMIESA-N	180.207	0.610	0	40	ACAB	in-vitro
O=C1COc2cccnc21	100089873	PBITTYWTCTZBSX-UHFFFAOYSA-N	135.122	0.657	0	40	ACAB	
O=C1N[C@@H]2C=C[C@H]1C=C/C=C/2	104281149	OTDUKMQLDZYJCD-MXNJPJAXSA-N	147.177	0.783	0	40	ACAB	
O=C(NC1CCC1)c1cc[nH]n1	148649603	DVZBYWSJAOZRFL-UHFFFAOYSA-N	165.196	0.692	0	40	ACAB	
C[C@@]1(O)OC(=O)c2cccnc21	197498334	GDNMCJBDTFUNTE-MRVPVSSYSA-N	165.148	0.417	0	40	ACAB	
N[C@@H]1CCC[C@@H]2NC(=O)CC[C@H]21	217727062	JREXCPONFPXSTI-RNJXMRFFSA-N	168.240	0.392	0	40	ACAB	
CC[C@H]1C[C@@H](O)[C@@H](C)N1	217869677	WOZOZXZHTKYYGA-DSYKOEDSSA-N	129.203	0.508	0	40	ACAB	
c1ncc(OC2CCNCC2)cn1	238006943	NGWFNDWOFSGUOM-UHFFFAOYSA-N	179.223	0.607	0	40	ACAB	
C[C@@H]1CCC(=O)N1[C@H]1CCCNC1	256054676	XIEHMKKRXBQGCP-BDAKNGLRSA-N	182.267	0.749	0	40	ACAB	
OC[C@H]1CCOCC1(F)F	257911691	AOCBISLRVFNBAA-RXMQYKEDSA-N	152.140	0.651	0	40	ACAB	
Nc1cnc(C(F)F)nc1	258541327	OKQAOTANEFVRIR-UHFFFAOYSA-N	145.112	0.996	0	40	ACAB	
OCC[C@@H]1CCOC2(COC2)C1	953119859	VNNYXAQWIDMNBN-MRVPVSSYSA-N	172.224	0.564	0	40	ACAB	
NC(=O)[C@H](N)[C@H](F)c1ccccc1	1589466	BSQAAMJFMNZUMZ-HTQZYQBOSA-N	182.198	0.510	0	40	ACAB	
CC(C)C(=O)O[C@@H](C)C(=O)O	1599029	VFHIIEFQKIECDY-YFKPBYRVSA-N	160.169	0.659	0	40	ACAB	
CCC[C@@](C)(O)CN	1695062	JSELUEZGSGRXKT-ZCFIWIBFSA-N	117.192	0.496	0	40	ACAB	in-vitro
COC(=O)[C@H]1CSC(C)=N1	5767797	GRNYICVXEZMNSA-RXMQYKEDSA-N	159.210	0.693	0	40	ACAB	
O=C(CCc1ccccc1)NCCO	6344160	VTJQZJIKUWFIAW-UHFFFAOYSA-N	193.246	0.728	0	40	ACAB	
Cc1n[nH]c(=O)nc1NC1CC1	11990984	HNJOUWDIEHTCEX-UHFFFAOYSA-N	166.184	0.048	0	40	ACAB	
Cc1cncc(N2CCCNCC2)n1	12370875	KEQNXEGORWZCQK-UHFFFAOYSA-N	192.266	0.585	0	40	ACAB	
CS(=O)(=O)N[C@H]1C[C@H]2CC[C@@H]1C2	14186071	VOJDCHSWESIWMR-RNJXMRFFSA-N	189.280	0.724	0	40	ACAB	
CC(C)(O)[C@H]1CC[C@](C)(O)C[C@@H]1O	14588538	JRNAYJOJYCECDH-NRPADANISA-N	188.267	0.669	0	40	ACAB	biogenic,in-vitro
C[C@H](O)c1ccn(C)n1	15022104	IYZHSRBTZXDIHP-YFKPBYRVSA-N	126.159	0.473	0	40	ACAB	
O=C1NCC[C@@H]2[C@@H]1N[C@H]1CCCC[C@@H]12	15222650	LTPHXTBFEHIJRL-KATARQTJSA-N	194.278	0.653	0	40	ACAB	
NCc1cncc(C=O)c1	21984991	HFHRKGCJIAAECL-UHFFFAOYSA-N	136.154	0.353	0	40	ACAB	
C=CC(=O)N1CCC[C@H]1C(=O)N(C)C	34180286	KLULENDAXWOIBK-QMMMGPOBSA-N	196.250	0.252	0	40	ACAB	
C1=C(c2ncccn2)CCNC1	34577029	JPAUOLFYUGJWGM-UHFFFAOYSA-N	161.208	0.853	0	40	ACAB	
NNCc1ccc2c(c1)OCCCO2	37675212	OEDOMQAEZQMMRJ-UHFFFAOYSA-N	194.234	0.811	0	40	ACAB	
NC(=O)[C@H]1NCCc2ccccc21	39238063	SWXSODIZVQALAJ-VIFPVBQESA-N	176.219	0.359	0	40	ACAB	in-vitro
CCCCn1nncc1CO	39259546	YMICVJLGBPLPQG-UHFFFAOYSA-N	155.201	0.571	0	40	ACAB	
O=C(O)CC1=CC(=O)N=N1	39599933	LURRKWJVSFXPAY-UHFFFAOYSA-N	140.098	0.337	0	40	ACAB	
Cc1cc(C)c(CO)c(O)c1CO	39644127	DHQDXPIEOYLUBK-UHFFFAOYSA-N	182.219	0.994	0	40	ACAB	
OC1CCN([C@H]2CCCNC2)CC1	42783280	FDUZEWRIOMPOJK-VIFPVBQESA-N	184.283	0.195	0	40	ACAB	
CC(C)CCn1ncnc1N	54404594	CZQUDKOSEWNRMY-UHFFFAOYSA-N	154.217	0.906	0	40	ACAB	
FC1(F)[C@H]2CCNC[C@H]21	57219062	WNYYRDKLJMIYSK-CRCLSJGQSA-N	133.141	0.861	0	40	ACAB	
CC(C)(C)OC(=O)[C@H](N)CCCN	64219633	KZDKDSWGCFVJCE-SSDOTTSWSA-N	188.271	0.394	0	40	ACAB	
COCCNC(=O)c1ccc(C)n1C	65540746	GOBXAYYKICACRQ-UHFFFAOYSA-N	196.250	0.710	0	40	ACAB	
CN(C)C(=O)c1cnn(C)c1	70224702	WZJDOHHMFWJGQW-UHFFFAOYSA-N	153.185	0.122	0	40	ACAB	
Cc1nc([C@H](N)[C@H]2CCCO2)no1	70453714	RDHRZNSMRZRJJO-RNFRBKRXSA-N	183.211	0.557	0	40	ACAB	
Oc1ccccc1-n1cncn1	70675364	LBVKVHPNSXYVJM-UHFFFAOYSA-N	161.164	0.973	0	40	ACAB	
CN[C@H](C(=O)O)C1CCC1	76575859	YNZZWZPCUWSNKF-LURJTMIESA-N	143.186	0.459	0	40	ACAB	
C[C@@H]1CC[C@]1(N)C(=O)O	90629150	OZUDURPARMOLKB-INEUFUBQSA-N	129.159	0.198	0	40	ACAB	
CC(C)CN1C[C@@H]2C[C@H]1CN2	95884416	JIRUDBXQVKFUSL-IUCAKERBSA-N	154.257	0.689	0	40	ACAB	
CC1(CO[C@H]2CCCNC2)COC1	96510482	SZVCXHUEWJVIRV-VIFPVBQESA-N	185.267	0.792	0	40	ACAB	
CCn1nccc1-c1nc(CN)no1	96511452	HSBNCWKCWMIUGX-UHFFFAOYSA-N	193.210	0.412	0	40	ACAB	
C[C@@H](CC(N)=O)n1cccc1	96515829	PTCZJABDOAWRHM-ZETCQYMHSA-N	152.197	0.925	0	40	ACAB	
CC(=O)CN1CCC(C(=O)O)CC1	96516169	KNWLXYWDZVFIJZ-UHFFFAOYSA-N	185.223	0.372	0	40	ACAB	
CC1=CC[C@@H]2C(=O)NC(=O)[C@@H]2C1	100244326	XMGHVGSVJSKEOA-NKWVEPMBSA-N	165.192	0.615	0	40	ACAB	
O[C@]12C[C@H]3[C@@H]4C[C@H]5[C@@H]([C@H]41)[C@@H](C[C@H]35)O2	104107394	LMVVLBAUVNAUMW-OCFQPONBSA-N	178.231	0.996	0	40	ACAB	
c1c2nn[nH]c2cc2[nH]nnc12	104196539	GXWZKIOCACZDOY-UHFFFAOYSA-N	160.140	0.229	0	40	ACAB	
CN(C)CCOCCC(=O)O	107119947	OJAQWKFTOSQYPY-UHFFFAOYSA-N	161.201	0.039	0	40	ACAB	
COc1cnc(C(C)=O)nc1	118253569	QQDLTPZBHRJRMJ-UHFFFAOYSA-N	152.153	0.688	0	40	ACAB	
Cc1nn(C)cc1CNCCN(C)C	125920129	MSRKODBMWVKEHJ-UHFFFAOYSA-N	196.298	0.380	0	40	ACAB	
CN[C@@H]1CCOC[C@H]1F	144824875	KNIHUQZEHNEUHH-PHDIDXHHSA-N	133.166	0.333	0	40	ACAB	
CN(C)CCN[C@H]1CCCC[C@H]1N	218855718	MFIPDOLJJXKMDS-ZJUUUORDSA-N	185.315	0.408	0	40	ACAB	
CO[C@H]1CC[C@H]1CO	219578203	JHHDZOQQIUJIBP-WDSKDSINSA-N	116.160	0.404	0	40	ACAB	
O=C(O)[C@H]1C[C@H](CO)C1	257828353	IJDSDHSDNKDDER-URHBZAFASA-N	130.143	0.090	0	40	ACAB	
Cn1ccc([C@H]2C[C@@H]2CN)n1	306722164	INULXODESPLMQU-RQJHMYQMSA-N	151.213	0.482	0	40	ACAB	
C[C@@H]1NCC1(F)F	306965635	KKGBXWWINMKIKP-VKHMYHEASA-N	107.103	0.613	0	40	ACAB	
F[C@@H]1CO[C@]2(CCCNC2)C1	710681139	CZKSNVGRYAVOQY-JGVFFNPUSA-N	159.204	0.867	0	40	ACAB	
Cc1ccc(-n2cn[nH]c2=O)cc1	339074	BGJVWSMTZFBVEN-UHFFFAOYSA-N	175.191	0.869	0	40	ACAB	
CCOC(=O)[C@H](C)OCC	1690947	UHKJHMOIRYZSTH-LURJTMIESA-N	146.186	0.975	0	40	ACAB	
C[C@H]1C[C@H](C)CN(C(=N)N)C1	2330811	SIMZYHKFUYGMAA-BQBZGAKWSA-N	155.245	0.858	0	40	ACAB	
O=C(O)Cn1ccc(C2CC2)n1	2538711	JJQHGFRLPJLOJC-UHFFFAOYSA-N	166.180	0.845	0	40	ACAB	in-vitro
CCC[C@H](CC(=O)O)C(=O)O	2578955	QLTZBYGZXPKHLF-RXMQYKEDSA-N	160.169	0.962	0	40	ACAB	in-man
O=C1CCN(Cl)C(=O)N1Cl	5567011	NMHACRFZNUVSAE-UHFFFAOYSA-N	182.994	0.948	0	40	ACAB	
COC(=O)C1=C(C(=O)OC)CC=CC1	6129965	LHDSILFDQOEEGI-UHFFFAOYSA-N	196.202	0.979	0	40	ACAB	in-vitro
NNc1nc2ccc(F)cc2[nH]1	14987849	SVTDUSUCZADNFK-UHFFFAOYSA-N	166.159	0.988	0	40	ACAB	
NNC[C@@H]1COc2ccccc2O1	19167125	LSSZWBZEBDGRPR-SSDOTTSWSA-N	180.207	0.290	0	40	ACAB	
O[C@@H](CN1CCNCC1)c1ccco1	20264212	UEEAIVAMUGLAFR-VIFPVBQESA-N	196.250	0.218	0	40	ACAB	in-vitro
N[C@H]1C[C@H]1C(F)(F)F	20380785	UDWSAEWNKJDWHU-GBXIJSLDSA-N	125.093	0.896	0	40	ACAB	in-vitro
CC(C)(CN)c1cnccn1	33487060	DYLBXGBJQZSXOY-UHFFFAOYSA-N	151.213	0.713	0	40	ACAB	
COc1nc(C)c(O)c(C)n1	33966046	GFHMFYQZOGTSKG-UHFFFAOYSA-N	154.169	0.808	0	40	ACAB	
Cc1cc(C(=N)N)ccn1	34100862	GVXCPRHHIDGVBK-UHFFFAOYSA-N	135.170	0.674	0	40	ACAB	
CON(C)C(=O)c1ccccc1N	34618422	RIPUVVAYNHOONU-UHFFFAOYSA-N	180.207	0.902	0	40	ACAB	in-vitro
NC[C@]1(O)C=CCCC1	36447768	WRAMDELWEFMLRG-ZETCQYMHSA-N	127.187	0.416	0	40	ACAB	
Cc1nccn1C[C@@H]1CCCN1	43495982	LGXDFHZIAJFYAJ-VIFPVBQESA-N	165.240	0.944	0	40	ACAB	
CC(C)n1c(S)nnc1CCN	57218729	JPLNUYRFYZUESA-UHFFFAOYSA-N	186.284	0.649	0	40	ACAB	in-vitro
Cc1cc(C2CCNCC2)[nH]c(=O)n1	82387990	ATZBCJUZBKUIDT-UHFFFAOYSA-N	193.250	0.545	0	40	ACAB	
NC[C@H]1C[C@@]12CCOC2	82427174	BSESSGRISLUQGE-RNFRBKRXSA-N	127.187	0.372	0	40	ACAB	
c1cnnc([C@@H]2CNCCCO2)c1	82871444	UVAGDLAFTJDZNE-VIFPVBQESA-N	179.223	0.528	0	40	ACAB	
CC(C)NC(=O)[C@H]1CCCN[C@H]1C	87121891	WABNQQLCSUDNQI-IUCAKERBSA-N	184.283	0.899	0	40	ACAB	
Nc1ncc(C(=O)O)c2cc[nH]c12	89212976	CXNLUOLXWHNQHM-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
C[C@@H]1C[C@@H]1CN(C)CC(=O)N(C)C	97105591	AVIRGOOLHIXTQY-RKDXNWHRSA-N	184.283	0.662	0	40	ACAB	
O=C1CC[C@@H]2CO[C@@H]1O2	100020288	WHIRALQRTSITMI-INEUFUBQSA-N	128.127	0.091	0	40	ACAB	
O=C(OCCO)[C@H]1C[C@H]2C=C[C@H]1C2	100397137	PHSXOZKMZYKHLY-CIUDSAMLSA-N	182.219	0.734	0	40	ACAB	
N[C@@H]1CC[C@H]2C[C@@H]21	100646324	PVXPMXRWNGMGRF-HCWXCVPCSA-N	97.161	0.744	0	40	ACAB	in-vitro
O=C(O)C1[C@@H]2C=C[C@@H]12	104146060	VBQFPMOPZSKBGU-QWWZWVQMSA-N	110.112	0.503	0	40	ACAB	
COC(=O)c1cc(F)cc(N)c1O	113305677	LGFAAMHFQJIALQ-UHFFFAOYSA-N	185.154	0.900	0	40	ACAB	
COC(=O)[C@H]1C[C@H](CO)C1(C)C	210692407	HGNLPBSEBMGOKI-RNFRBKRXSA-N	172.224	0.814	0	40	ACAB	
CC(=O)N1C[C@@H](C(=O)O)C(F)(F)C1	575584265	SZFMMJMFEPWALX-YFKPBYRVSA-N	193.149	0.185	0	40	ACAB	
O=Cc1nnsc1N1CCOCC1	1416815	JMXIUYBDNJOFQP-UHFFFAOYSA-N	199.235	0.187	0	40	ACAB	
N[C@]12CC[C@H](CC1=O)C2	1854904	HTTYNQOAZQAZJT-VDTYLAMSSA-N	125.171	0.457	0	40	ACAB	
COCCOC(C)OCCOC	5447574	QAFHKXJNUMPEMF-UHFFFAOYSA-N	178.228	0.658	0	40	ACAB	
C[S@](=O)CC(=O)c1ccccc1O	8556799	FWLIEUDMZIYEAW-CYBMUJFWSA-N	198.243	0.953	0	40	ACAB	
C[C@H]1C[C@@H]1CN	19415202	BRWRRWXQMCPPRZ-CRCLSJGQSA-N	85.150	0.601	0	40	ACAB	in-vitro
CC(C)C(=O)N1CC(C(=O)O)C1	19686060	HLGCTGZBJCWEFL-UHFFFAOYSA-N	171.196	0.185	0	40	ACAB	
COC[C@H](C)NC[C@@H]1CCCO1	20041777	UFOVMOICFAMCBY-IUCAKERBSA-N	173.256	0.790	0	40	ACAB	
CC(=O)c1cnc2cnccn12	33802824	HBDVLCJBSKMBHQ-UHFFFAOYSA-N	161.164	0.932	0	40	ACAB	
COc1ccc2c(c1)CCNC(=O)C2	34079159	MDJWQMCLZVGKAU-UHFFFAOYSA-N	191.230	0.910	0	40	ACAB	in-vitro
O=C1C[C@H]([C@@H]2CCCC2=O)N1	36404116	UQTMIWRFRMTKNF-NTSWFWBYSA-N	153.181	0.244	0	40	ACAB	in-vitro
Cc1cc(C(=O)O)ccc1NN	39956888	VMARHQIAVXXPRH-UHFFFAOYSA-N	166.180	0.979	0	40	ACAB	
CNC(=O)c1ccc(CCN)cc1	64874372	SCGKTGMPBBLZHL-UHFFFAOYSA-N	178.235	0.547	0	40	ACAB	
CC1(C)CCN1	68577199	KTHMOBNDGBTCLB-UHFFFAOYSA-N	85.150	0.758	0	40	ACAB	
O=C(O)c1cc(F)c[n+]([O-])c1	71255691	ULOJHSLPFZBIRU-UHFFFAOYSA-N	157.100	0.157	0	40	ACAB	
NC(=O)c1cn2ccsc2n1	72233228	WIWCSANRAOFJMS-UHFFFAOYSA-N	167.193	0.495	0	40	ACAB	
C[C@@H](F)COC=O	78580814	WFHXJUWCTOCHOA-SCSAIBSYSA-N	106.096	0.517	0	40	ACAB	
Cn1nc(Br)cc1C=O	82391151	AONGIFTUQBTSPE-UHFFFAOYSA-N	189.012	0.995	0	40	ACAB	in-vitro
CN1CCC(C[C@@H](N)C(=O)O)CC1	82392154	XJJWNQGYMTZXFS-MRVPVSSYSA-N	186.255	0.130	0	40	ACAB	in-vitro
O=C(O)c1cn2c(n1)COCC2	82403948	AKLIKQZFTQWSCR-UHFFFAOYSA-N	168.152	0.112	0	40	ACAB	
CC1(C)CNC(=O)C(C)(C)N1	82406265	HNTWDNMNGNBFEA-UHFFFAOYSA-N	156.229	0.263	0	40	ACAB	in-vitro
CCCn1nc(C)cc(C(=O)O)c1=O	82449609	LKCOXEGONZCKIA-UHFFFAOYSA-N	196.206	0.660	0	40	ACAB	
CCOC(=O)C[C@](C)(N)COC	86493036	NANGQLFJLABDBU-QMMMGPOBSA-N	175.228	0.303	0	40	ACAB	
O[C@@H]1CCC[C@@H]1[C@@H]1CCCN1	86494586	YBUHNJVCTFHMMI-HRDYMLBCSA-N	155.241	0.899	0	40	ACAB	
CO[C@@H]1CNC[C@@H](CCC(=O)O)C1	95347930	ALLFEUSEIXVTKM-YUMQZZPRSA-N	187.239	0.476	0	40	ACAB	
O[C@@H]1CN[C@@H](c2nc(C3CC3)no2)C1	95619021	ZRGVRQWXMJZKNN-NKWVEPMBSA-N	195.222	0.342	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@@H](O)C1	95635139	PEOQPQHZHDFVIL-RNFRBKRXSA-N	158.197	0.711	0	40	ACAB	in-vitro
CC[C@]1(C)CNC[C@H](C)N1	96125870	QWYAKSBEBDNWID-JGVFFNPUSA-N	142.246	0.736	0	40	ACAB	
CC[C@H](O)C1(CN)CC1	96527017	QMBPYLDBXOZJJL-LURJTMIESA-N	129.203	0.496	0	40	ACAB	
O=Cc1cccn1-n1cnnc1	225153994	AYGOXJGIZOFCTM-UHFFFAOYSA-N	162.152	0.204	0	40	ACAB	
C[C@H]1CCc2c(nn(C)c2O)N1	242437305	BXROZDBIIRXVGL-YFKPBYRVSA-N	167.212	0.872	0	40	ACAB	
Cc1cncc(N[C@H]2COC[C@H]2F)n1	585297919	MEFRQPXAVHOBFX-SFYZADRCSA-N	197.213	0.934	0	40	ACAB	
O=C(O)[C@@H]1C[N@@]1Cc1ccccc1	1857533447	XUBLCYDJFIPOPZ-GXSJLCMTSA-N	177.203	0.955	0	40	ACAB	
CN1C(=O)NNC(=O)c2ccccc21	1568659	GBKSVTSETRUISK-UHFFFAOYSA-N	191.190	0.491	0	40	ACAB	
CC[C@H](O)[C@@H](C)CO	1591810	SPXWGAHNKXLXAP-WDSKDSINSA-N	118.176	0.386	0	40	ACAB	in-vitro
O=C(O)c1cc2cnccc2[nH]c1=O	1659888	KPFCPYVACMZIEF-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
CCSCC[C@@](C)(N)C(=O)O	2033238	LXAQTQYECCVELQ-SSDOTTSWSA-N	177.269	0.932	0	40	ACAB	
CC(=O)Nc1cccc(NN)c1	2546189	ZLWBRQOZDOJGEI-UHFFFAOYSA-N	165.196	0.931	0	40	ACAB	
CN(C)c1nc(N)nc2[nH]cnc12	4353643	GHILAORILZRWPO-UHFFFAOYSA-N	178.199	0.001	0	40	ACAB	biogenic
CC1(C)OC(=O)C[C@H]1CCN	4683207	KOBOVULAOYQRNM-ZCFIWIBFSA-N	157.213	0.677	0	40	ACAB	
CC(C)OC[C@@H]1CNC(=O)O1	5022898	NWAGFYVMKCQWRT-LURJTMIESA-N	159.185	0.520	0	40	ACAB	
O[C@H](c1ccccc1)c1nc[nH]n1	5489528	LMZVNLVHAMIVEJ-MRVPVSSYSA-N	175.191	0.886	0	40	ACAB	in-vitro
Cn1cccc1CNc1nn[nH]n1	7601990	IGEUCJNUXXXXGD-UHFFFAOYSA-N	178.199	0.150	0	40	ACAB	
CCC[C@](C)(N)C(=O)OC	12896005	UCEMIMRGLBPPLW-ZETCQYMHSA-N	145.202	0.677	0	40	ACAB	in-vitro
CO/C=C/OC	13410577	SJQBHNHASPQACB-ONEGZZNKSA-N	88.106	0.750	0	40	ACAB	
C[C@@H]1C[C@@H](C)CN(CC(N)=O)C1	14194603	NHJNWHCUXALULB-HTQZYQBOSA-N	170.256	0.450	0	40	ACAB	
N=C(N)N1CCN=C1c1ccccc1	20509850	MDXIZQWSXXHZKE-UHFFFAOYSA-N	188.234	0.642	0	40	ACAB	
O=C(O)[C@@H](F)CF	34154104	NUBAOKTWWIMWEK-REOHCLBHSA-N	110.059	0.379	0	40	ACAB	
O=C1CCc2ncncc2C1	38540971	GZYJHRSBGTWWBK-UHFFFAOYSA-N	148.165	0.534	0	40	ACAB	
O=C(O[C@@H]1CCNC1)C1CC1	42769223	KSWNGBQNXYRDKA-SSDOTTSWSA-N	155.197	0.302	0	40	ACAB	
C[C@H](N)C12CCCN1CCC2	59031442	IHQTYWSHCYTPNW-QMMMGPOBSA-N	154.257	0.962	0	40	ACAB	
Nc1cn(-c2ccccc2F)nn1	74306640	JSJXZPWGSHKTJN-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
O=c1nccc(C2CCNCC2)[nH]1	82397143	PZOOQQNJDWNQIG-UHFFFAOYSA-N	179.223	0.237	0	40	ACAB	
NCc1nccc2ncoc12	82408680	BYEQKMSQWRNKFG-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
C=CC(=O)NCc1cscn1	82626447	PZJLBXDKXWJIFL-UHFFFAOYSA-N	168.221	0.945	0	40	ACAB	
C[C@@H]1OCC[C@@]1(C)C(=O)O	84249294	BYWQLYRFPBSKKP-CAHLUQPWSA-N	144.170	0.886	0	40	ACAB	in-vitro
CC(C)(CN)C1(O)CCC1	85926666	FTUKRANMWDYBKC-UHFFFAOYSA-N	143.230	0.886	0	40	ACAB	
Cn1c2c(ccc1=O)[C@@H](N)CCC2	88023778	ZYBBJQYYWSIZCD-QMMMGPOBSA-N	178.235	0.721	0	40	ACAB	
Nc1nn(-c2ccccn2)nc1Cl	89262602	QYZSMRICSOWBRH-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	100012206	HMPCLMSUNVOZLH-CHBHHRONSA-N	167.252	0.885	0	40	ACAB	
Nc1ccccc1N1C(=O)CNC1=O	107134910	CHRUNKFCGLCNEF-UHFFFAOYSA-N	191.190	0.325	0	40	ACAB	
COc1cccc2c1[nH]c(=O)n2C	113287685	NRHWLCISHXOUGU-UHFFFAOYSA-N	178.191	0.875	0	40	ACAB	
COCCC1(O)CCC1	196540548	SSDFANZBCKYJTI-UHFFFAOYSA-N	130.187	0.938	0	40	ACAB	
COCCNCc1c(C)cnn1C	256055146	ZJPMXYPINQBFGN-UHFFFAOYSA-N	183.255	0.465	0	40	ACAB	
O=C1CCC[C@H](n2ncnn2)C1	953102085	ANCUOWCEOBJTFS-LURJTMIESA-N	166.184	0.357	0	40	ACAB	
O=C1CCC(=O)N(c2ccccc2)N1	150362	LVGKXNPVUJDONV-UHFFFAOYSA-N	190.202	0.845	0	40	ACAB	
CCOC(=O)c1c[nH]cc(C)c1=O	343445	UNVCYLASXVDALL-UHFFFAOYSA-N	181.191	0.860	0	40	ACAB	in-vitro
Cc1cc(C)n2nnnc2c1	1683875	NONKMRCMXQOWPT-UHFFFAOYSA-N	148.169	0.741	0	40	ACAB	
O=c1nc(-c2ccc[nH]2)[nH][nH]1	1735761	OTJZPOCUDQJCFI-UHFFFAOYSA-N	150.141	0.093	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)O	3136877	FUBZERMWPMTSEB-YWIQKCBGSA-N	196.202	0.984	0	40	ACAB	
C[C@H](c1ccc(O)cc1)[C@H](N)C(=O)O	5675166	CSKLNJOBXITXRM-MUWHJKNJSA-N	195.218	0.908	0	40	ACAB	
NC[C@@H](Cc1cccnc1)C(=O)O	11633079	UZBPYZHLMRSEAL-MRVPVSSYSA-N	180.207	0.284	0	40	ACAB	in-vitro
O=C([C@H]1CCCO1)N1CCC1	12848000	NMMYZKUGYJMISB-SSDOTTSWSA-N	155.197	0.398	0	40	ACAB	
OC/C(Cl)=C(/Cl)CO	17109747	PNOXWLAHLQTHOJ-ARJAWSKDSA-N	156.996	0.660	0	40	ACAB	
CS(=O)(=O)[C@@H]1CCC[C@@H](N)C1	19421960	AKOGHTLFCULLKV-RNFRBKRXSA-N	177.269	0.301	0	40	ACAB	in-vitro
CCNC(=O)NC1CCC(O)CC1	20216508	BDIMVNHBVCPOFN-UHFFFAOYSA-N	186.255	0.609	0	40	ACAB	in-vitro
COc1ccc2c(=O)[nH]c(=O)oc2c1	22116324	YFURRWKTIKKJEF-UHFFFAOYSA-N	193.158	0.490	0	40	ACAB	
NC(=O)c1ccc(CO)cc1	32171991	CBNMHHVYVQEPCW-UHFFFAOYSA-N	151.165	0.278	0	40	ACAB	in-vitro
CNC(=O)c1ccc2n1CCN[C@H]2C	32626981	OYRGMQSSJKXOSC-ZETCQYMHSA-N	193.250	0.512	0	40	ACAB	
NCCc1cccc(C(N)=O)c1	32629437	VZPSNHWLRRNYHA-UHFFFAOYSA-N	164.208	0.287	0	40	ACAB	in-vitro
C[C@H](N)CCCCC(=O)O	34111246	NWMZFMZOYYFQKQ-LURJTMIESA-N	145.202	0.979	0	40	ACAB	in-vitro
COC(=O)C[C@H]1C=C[C@@H](O)C1	34235400	SOVNDLFKPGLMEE-NKWVEPMBSA-N	156.181	0.487	0	40	ACAB	
N[C@@H](CO)c1ccco1	34518809	LRKBGEPUMHLXRV-YFKPBYRVSA-N	127.143	0.272	0	40	ACAB	
NC[C@H](N1CCOCC1)C(F)(F)F	34759559	GGAVBXTWKBKIFE-LURJTMIESA-N	198.188	0.208	0	40	ACAB	in-vitro
CCCN(C)CCC(=O)O	37098626	QHJWKOZWMBUASB-UHFFFAOYSA-N	145.202	0.803	0	40	ACAB	in-vitro
Cc1cc(CN2CCC(O)CC2)on1	40005000	HLJVWMZBQKJXSG-UHFFFAOYSA-N	196.250	0.940	0	40	ACAB	
Cc1c(C(=O)O)cn2[nH]cnc(=O)c12	40710684	SUEOMVYNPBJIDY-UHFFFAOYSA-N	193.162	0.029	0	40	ACAB	
COCCN(C)c1ccc(N)nc1	42459110	HHJDARBBDLVPJM-UHFFFAOYSA-N	181.239	0.746	0	40	ACAB	in-vitro
CS[C@@H](C)CN	43514745	PJHRMQPEENZCPK-BYPYZUCNSA-N	105.206	0.697	0	40	ACAB	in-vitro
c1nncn1C1CC1	44831687	BMHJVMAHIYFSOF-UHFFFAOYSA-N	109.132	0.613	0	40	ACAB	
CC(C)(O)c1cnccc1N	69842483	DQIVTQPOFYMBNA-UHFFFAOYSA-N	152.197	0.891	0	40	ACAB	
COc1ccc(CN)c(C)n1	72224015	URQYGTHIUUUQPG-UHFFFAOYSA-N	152.197	0.857	0	40	ACAB	
CC[C@@](C)(N)CC(=O)OC	72266663	ZQKIEOBCNUGBIS-SSDOTTSWSA-N	145.202	0.677	0	40	ACAB	in-vitro
C[C@@H](CCN)[S@@](C)=O	78210797	ZFDQZKLMDYFXPU-XNCJUZBTSA-N	135.232	0.102	0	40	ACAB	in-vitro
COC(C)(C)[C@@H](C)N	78724446	AHSFBCVORJGQNR-RXMQYKEDSA-N	117.192	0.759	0	40	ACAB	
C[C@H]1CNC[C@]1(C(=O)O)C(F)(F)F	83332801	IQNGTZBOOIJWQE-NJGYIYPDSA-N	197.156	0.859	0	40	ACAB	
Clc1cc(-c2nnn[nH]2)ccn1	90397510	KUXZJLQJVCDQRG-UHFFFAOYSA-N	181.586	0.915	0	40	ACAB	
CC(C)C(=O)N1CC[C@@H]2O[C@@H]2C1	95097611	YVDOZQNJHNGHQI-JGVFFNPUSA-N	169.224	0.642	0	40	ACAB	
Cn1c(=O)c(Cl)nc2ncccc21	95097716	DUTLBQTZVOGKMR-UHFFFAOYSA-N	195.609	0.982	0	40	ACAB	
COCc1cc(O)n2nc(C)cc2n1	100312235	ZJOJZHUQQWDWER-UHFFFAOYSA-N	193.206	0.890	0	40	ACAB	
O=C(O)C1[C@@H]2CC[C@@H]12	104705209	LGOIBBWJYJOSHI-QWWZWVQMSA-N	112.128	0.727	0	40	ACAB	
O=C(O)c1ccc(N2CC(O)C2)cc1	107136350	ZWEOEGLNKJISEL-UHFFFAOYSA-N	193.202	0.566	0	40	ACAB	
COC(=O)[C@@H]1CCSCN1	108367273	WCZOOJDUXWEXSQ-YFKPBYRVSA-N	161.226	0.212	0	40	ACAB	
OC[C@@H](O)C1CCC1	132820742	LIIVVUDHEOLCEK-ZCFIWIBFSA-N	116.160	0.140	0	40	ACAB	
O=C1CSc2ncnc(S)c2N1	217467520	PGCVCUDRGFWQCQ-UHFFFAOYSA-N	199.260	0.810	0	40	ACAB	
CC(C)[C@@H]1OCCO[C@H]1C(=O)O	217697240	AELMDNWWHYABKB-NKWVEPMBSA-N	174.196	0.511	0	40	ACAB	
CCOC[C@H]1CNCc2cn(C)nc21	306130979	JTZBCZKARYAFJM-SECBINFHSA-N	195.266	0.643	0	40	ACAB	
C[C@]12C[C@H](C(=O)O)N[C@H]1CCCC2=O	307550732	OVBXFGSTJULYNF-FWWHASMVSA-N	197.234	0.561	0	40	ACAB	
Cc1nc(=N[C@H]2CC[C@@H]2O)s[nH]1	585298274	SDDDYHCTGUTXKG-WDSKDSINSA-N	185.252	0.204	0	40	ACAB	
CC1(C)CO[C@H](C(=O)O)C1	1775954850	PXPZBSHBQOMOOA-YFKPBYRVSA-N	144.170	0.886	0	40	ACAB	
COC(=O)[C@H](C)SC	2583436	QMPSBIWJVUCDKV-BYPYZUCNSA-N	134.200	0.911	0	40	ACAB	in-vitro
CCCNC(=O)NCCN(C)C	2668861	VZEDQHVLNFTYJN-UHFFFAOYSA-N	173.260	0.257	0	40	ACAB	
CN[C@@H]1C(=O)Nc2ccccc2C1=O	4506088	VMJJYFFCWNISEX-QMMMGPOBSA-N	190.202	0.409	0	40	ACAB	
COc1ccc([C@@H](O)CN)c(OC)c1	11802899	WQWOHAWNQCDJLY-VIFPVBQESA-N	197.234	0.696	0	40	ACAB	
CC(=O)c1cnn(C)c1C(C)=O	12395696	CEKWZTIFADUGLP-UHFFFAOYSA-N	166.180	0.825	0	40	ACAB	
OC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1CO	16972632	YSVZGWAJIHWNQK-KZVJFYERSA-N	156.225	0.633	0	40	ACAB	
O=C(O)[C@H]1N=C2CC=CC[C@@H]2N1	19327799	RLSIHMBSDKIABT-CAHLUQPWSA-N	166.180	0.160	0	40	ACAB	
CN1C(=O)CC[C@@H]1CCC(=O)O	20439347	MDOWLVRACOMRND-ZCFIWIBFSA-N	171.196	0.472	0	40	ACAB	
O=c1cc(-c2ccncc2)nc[nH]1	26420687	BOHUACKGQQGLRF-UHFFFAOYSA-N	173.175	0.832	0	40	ACAB	
COc1ncccc1C(=O)NC1CC1	32755515	JCPUUZGQILXYJJ-UHFFFAOYSA-N	192.218	0.982	0	40	ACAB	
CC(C)CNC(=O)c1cnn(C)c1N	33453504	WNVIMJLLIMOZPL-UHFFFAOYSA-N	196.254	0.388	0	40	ACAB	
N[C@@]1(c2ccccc2)CCNC1	34303943	FKZSGLDYUYQPLW-JTQLQIEISA-N	162.236	0.834	0	40	ACAB	in-vitro
COC(=O)c1nonc1-n1cccc1	36719742	VVCBKRUJXJUYNC-UHFFFAOYSA-N	193.162	0.647	0	40	ACAB	
COC(=O)N1CCC(CO)CC1	37897032	XITRBDLPZVGVDX-UHFFFAOYSA-N	173.212	0.457	0	40	ACAB	in-vitro
Nc1cc[n+]([O-])cc1Cl	39050544	XXGQGEMQXYEPSS-UHFFFAOYSA-N	144.561	0.556	0	40	ACAB	
O=Cc1ncccc1C(=O)O	39066147	XUEORIGYINRASB-UHFFFAOYSA-N	151.121	0.592	0	40	ACAB	
Cn1ncc(Cl)c(N)c1=O	39643690	MIUZAYWFJNXFNQ-UHFFFAOYSA-N	159.576	0.016	0	40	ACAB	
O[C@H]1CCN(CC[C@H]2CCCNC2)C1	42783347	ITCKZTXYVNOKOQ-MNOVXSKESA-N	198.310	0.443	0	40	ACAB	in-vitro
CCOCC1CNC1	42784292	OTJMAVHXYPLBTQ-UHFFFAOYSA-N	115.176	0.242	0	40	ACAB	
CN(C)C(=O)CNC1CCC1	44480613	PJANNYASDIVGBF-UHFFFAOYSA-N	156.229	0.217	0	40	ACAB	
O=c1cc[cH-]cc1	59287660	FABJBXYZKYBFAM-UHFFFAOYSA-N	93.105	0.766	0	40	ACAB	
NC(=O)[C@H]1CCC[C@H](C(=O)O)C1	60280125	CYVYYDYCZRVNSF-WDSKDSINSA-N	171.196	0.363	0	40	ACAB	in-vitro
C[C@]1(CN)CCCOC1	62193139	NHPAHRMUGJBXNA-SSDOTTSWSA-N	129.203	0.762	0	40	ACAB	in-vitro
O=C1CC2(CCCNC2)C1	76914370	ABYRULNPYCZNOI-UHFFFAOYSA-N	139.198	0.719	0	40	ACAB	
COC(=O)c1coc(C=O)c1	82407184	RKSNUGDDGDFSRP-UHFFFAOYSA-N	154.121	0.879	0	40	ACAB	in-vitro
Cc1ncnc(C)c1C=O	82410880	AZUJMWFGKLOGKQ-UHFFFAOYSA-N	136.154	0.906	0	40	ACAB	
CNCCF	82703731	PDSWHCYJSJFEKD-UHFFFAOYSA-N	77.102	0.175	0	40	ACAB	in-vitro
c1cnc([C@H]2CNCCO2)cn1	82851397	MUUFMICDHBDGKC-MRVPVSSYSA-N	165.196	0.138	0	40	ACAB	
CCn1nnnc1C1CCNCC1	83964441	MATNTCYHMSMRHV-UHFFFAOYSA-N	181.243	0.160	0	40	ACAB	
CCCn1cc(C(=O)O)c(N)n1	95836863	AYIDSSHFAADTTH-UHFFFAOYSA-N	169.184	0.574	0	40	ACAB	
COc1cc(CNN)cc2c1OCO2	95934481	QZOIQTHHERQCON-UHFFFAOYSA-N	196.206	0.387	0	40	ACAB	
COC(=O)C12CC1(C)C2	96528204	QXALAIGMJXVFPB-UHFFFAOYSA-N	126.155	0.960	0	40	ACAB	
CCc1noc([C@H]2C[C@@H](O)CN2)n1	98213706	CWEGJDPWSAGFTA-PHDIDXHHSA-N	183.211	0.027	0	40	ACAB	
COC(=O)[C@@H]1C(=O)C[C@@H]2CC[C@@H]1N2C	100460744	WXEMSGQRTGSYOG-ZKWXMUAHSA-N	197.234	0.211	0	40	ACAB	
NC[C@@H]1C[C@H]2C=C[C@H]1O2	103635925	OUUFJVPPPLAXOC-RRKCRQDMSA-N	125.171	0.289	0	40	ACAB	
C[S@@](=O)c1ccc[nH]1	104614155	RIZFDHZSABJWDZ-QMMMGPOBSA-N	129.184	0.752	0	40	ACAB	
O=c1c(O)c[nH]c2ccc(O)cc12	115417668	LGWJHMTWRZXJPI-UHFFFAOYSA-N	177.159	0.939	0	40	ACAB	
C[CH][CH][CH][CH]C(=O)O	138943843	WSWCOQWTEOXDQX-UHFFFAOYSA-N	112.128	0.908	0	40	ACAB	
Cc1nc(Cl)cc(NCCN)n1	217678245	RFKKRBGPZPJEKU-UHFFFAOYSA-N	186.646	0.809	0	40	ACAB	
COc1cc(N)ccc1NC(N)=S	226238093	ZULIEPIVHLAPPS-UHFFFAOYSA-N	197.263	0.933	0	40	ACAB	
FC1=NC=C=C[N]1	329788201	YTPJKMZHOHDZDX-UHFFFAOYSA-N	97.072	0.556	0	40	ACAB	
CCOC(=O)c1cn(C)nc1CN	408717413	ZRVROEAXFBKWAX-UHFFFAOYSA-N	183.211	0.056	0	40	ACAB	
NC(=O)[C@H]1C[C@H](C(F)F)C1	575440880	UCSFYADRJPRRDK-JPYJGEKTSA-N	149.140	0.763	0	40	ACAB	
NC(=O)N1C[C@H]2CSC[C@H]2C1	711537029	APRCTXZASVNIOQ-OLQVQODUSA-N	172.253	0.360	0	40	ACAB	
NC(=O)[C@@H]1CC(c2ccccc2)=NO1	537981	VPYZWWRTQYPRGL-VIFPVBQESA-N	190.202	0.665	0	40	ACAB	
CN(C)Cc1csc(N)n1	1605296	HYQAPLLDHDEUSD-UHFFFAOYSA-N	157.242	0.787	0	40	ACAB	
O=C(O)c1ccc(NCCO)cc1	1644636	ANBRVKSPNGDISV-UHFFFAOYSA-N	181.191	0.789	0	40	ACAB	in-vitro
Cc1cc(C)[n+](C)c(C)n1	1706249	JQNFVHLDSDIARE-UHFFFAOYSA-N	137.206	0.831	0	40	ACAB	
NC[C@@H](CC(N)=O)c1ccccc1	1852214	VMVHUHPUIHFCLP-SECBINFHSA-N	178.235	0.604	0	40	ACAB	
CCc1cc2c(=O)n(N)cnc2s1	3276812	AXGOCFYTYBYMLZ-UHFFFAOYSA-N	195.247	0.734	0	40	ACAB	in-vitro
N[C@H]1[C@@H](O)C[C@H]2CCCC[C@H]21	4202532	WLWLJSCPMJUGAL-LURQLKTLSA-N	155.241	0.885	0	40	ACAB	
CC(=O)OC[C@H]1C[C@H]2C[C@@H]1[C@H](O)C2	4972844	MTLQWDGZSFDTLO-QCLAVDOMSA-N	184.235	0.957	0	40	ACAB	
CCOC(=O)[C@@]1(CC)CCOC1=O	5599187	CECVZLLPZCXYAQ-SECBINFHSA-N	186.207	0.893	0	40	ACAB	
CS[C@H]1CCS(=O)(=O)C1	5676565	XHLGKFGGHZLAMS-YFKPBYRVSA-N	166.267	0.537	0	40	ACAB	
CC[C@H]1C(=O)NC[C@H]1C	16696626	BQFBBOGYICCLDL-PHDIDXHHSA-N	127.187	0.779	0	40	ACAB	
Nc1c(C=O)cnn1C1CC1	18589758	GVLZXZDLQLCPDS-UHFFFAOYSA-N	151.169	0.613	0	40	ACAB	
CN(C)C(=O)COc1cccc(N)c1	21967949	ORVOZEIZAGYCHU-UHFFFAOYSA-N	194.234	0.736	0	40	ACAB	in-vitro
CC1(C)OCC(C)(C(=O)O)CO1	22067371	WZEWDEAIHCUMKY-UHFFFAOYSA-N	174.196	0.860	0	40	ACAB	in-vitro
CC[C@@H](O)CNCc1cccnc1	37688655	OFRYSJQAJGTCDA-SNVBAGLBSA-N	180.251	0.942	0	40	ACAB	
COC(=O)[C@@H]1SC[C@H](C)C1=O	38949708	FOGAQTVNXLQDSO-UJURSFKZSA-N	174.221	0.480	0	40	ACAB	
CC(=O)N1[C@H](C)CNC[C@H]1C	39070240	GMIYNBYIVKBBTO-RNFRBKRXSA-N	156.229	0.215	0	40	ACAB	
O=C1OCCc2cnc3ccnn3c21	47843887	PJWYZOOXLDNGDN-UHFFFAOYSA-N	189.174	0.442	0	40	ACAB	in-vitro
CC[C@H](N)c1n[nH]c(C)n1	48630571	KWCLNZQGWCJRBO-YFKPBYRVSA-N	140.190	0.523	0	40	ACAB	in-vitro
N[C@@H]1C[C@@H]1C1CC1	51690980	SZVQRCAIAVDYOF-PHDIDXHHSA-N	97.161	0.744	0	40	ACAB	
c1cnc(S[C@H]2CCNC2)nc1	51784061	VCHGIBWDBYAFQI-ZETCQYMHSA-N	181.264	0.931	0	40	ACAB	
COc1ccc(F)c(C(=O)O)n1	66323386	AXSBPWGUSHDMMC-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	in-vitro
C1=CCCNCC1	66347132	SMOHMDMTVAYPAI-UHFFFAOYSA-N	97.161	0.926	0	40	ACAB	in-vitro
CCOC(=O)c1nc(C)n(C)n1	71049134	MZMKZKULUDWQKT-UHFFFAOYSA-N	169.184	0.300	0	40	ACAB	
Cc1ccnc(C(=N)NO)n1	72206906	LLPJFKZHNMKJMR-UHFFFAOYSA-N	152.157	0.089	0	40	ACAB	
Cc1cc(N)c(=O)n(C)c1	79094981	FYMCKKFWVRGECI-UHFFFAOYSA-N	138.170	0.276	0	40	ACAB	
C[C@H]1COCC[C@@H]1O	81914958	KDUCYGOVYIGXND-WDSKDSINSA-N	116.160	0.404	0	40	ACAB	in-vitro
COC(=O)Cc1ccc(C=O)[nH]1	84248915	QGRYICHBLFPPCH-UHFFFAOYSA-N	167.164	0.543	0	40	ACAB	
OCc1cncc(N2CCOCC2)c1	91351687	WUXCKFYQSICLCE-UHFFFAOYSA-N	194.234	0.411	0	40	ACAB	
CCOC1=NOC2(CCNCC2)C1	95348342	DHYRWGQVQSCBRQ-UHFFFAOYSA-N	184.239	0.879	0	40	ACAB	in-vitro
O=C(O)CC1OCCCO1	95884114	JFSGHJWNQBTIFE-UHFFFAOYSA-N	146.142	0.224	0	40	ACAB	in-vitro
CC1(CCO)N=N1	97454991	YXAYZDNOWMFZLL-UHFFFAOYSA-N	100.121	0.551	0	40	ACAB	
O=C(O)c1cnc(=O)n(C2CCC2)c1	98214161	NZGNPMHFQPZALV-UHFFFAOYSA-N	194.190	0.667	0	40	ACAB	
C[C@@H]1CN2CCCC[C@H]2CN1	101418930	NFFVWTLRGWWYDK-BDAKNGLRSA-N	154.257	0.833	0	40	ACAB	in-vitro
CN[C@H]1CC[C@H](C(=O)O)C1	107302126	BAJDADUNZKVCBM-WDSKDSINSA-N	143.186	0.459	0	40	ACAB	
CN1CC[C@@]2(C[C@@H](N)CCO2)C1	110751575	YVTDTOSDNSQTIP-DTWKUNHWSA-N	170.256	0.198	0	40	ACAB	
CC1(C)[C@@H]2CN[C@H](C(=O)O)[C@H]21	116610467	SSKYNJZREFFALT-SRQIZXRXSA-N	155.197	0.315	0	40	ACAB	
C[C@H](O)CC1(O)CCC1	200232509	UERVGSUZIDLCLH-LURJTMIESA-N	130.187	0.672	0	40	ACAB	
NC[C@@H](O)[C@H]1Cc2ccccc2O1	217547917	ILCAFIWIUYIZRW-PSASIEDQSA-N	179.219	0.310	0	40	ACAB	
Cc1nc(CN[C@@H]2CCC[C@@H]2O)no1	231806465	BOWHXCYBLWMHQF-SFYZADRCSA-N	197.238	0.381	0	40	ACAB	
Cn1cnc(-c2cc(N)on2)c1	236105277	JYQFZVGFGKSASC-UHFFFAOYSA-N	164.168	0.657	0	40	ACAB	
O=C(c1ccoc1)N1C[C@H]2C[C@H]1CO2	575608028	YPCXGXBGXJUYQX-DTWKUNHWSA-N	193.202	0.893	0	40	ACAB	
CC1=CCN(CCNC(=N)N)CC1	1523	WQVAYGCXSJMPRT-UHFFFAOYSA-N	182.271	0.121	0	40	ACAB	in-man
Cc1nc(-c2nonc2N)no1	1438641	SIIFIFWSMLVWHU-UHFFFAOYSA-N	167.128	0.010	0	40	ACAB	
CN1CC[C@H]2CCCCN2CC1=O	1717677	NMHUKABQLSIYLC-SECBINFHSA-N	182.267	0.703	0	40	ACAB	
CCCNC(=O)[C@@H]1CCCO1	2747301	OGCKAWAZXMMQRG-ZETCQYMHSA-N	157.213	0.692	0	40	ACAB	
COc1cn(C)c(C(=O)O)cc1=O	5943402	SYCVGWMCLLOFIC-UHFFFAOYSA-N	183.163	0.092	0	40	ACAB	
CC(=O)Nc1c(O)ccnc1O	6492992	ABIMVTDBOKGEBY-UHFFFAOYSA-N	168.152	0.451	0	40	ACAB	
CSc1nc(=O)c2n[nH]c(C)c2[nH]1	8628645	IXTODJVWZCXXER-UHFFFAOYSA-N	196.235	0.677	0	40	ACAB	
CCN(CC)C(=O)[C@@H](N)C(C)C	11958929	VMRKJJQTRYRJRT-QMMMGPOBSA-N	172.272	0.838	0	40	ACAB	
C[C@H](C(=O)O)n1cccc1C=O	12404607	UCFYTGMADQFCTL-ZCFIWIBFSA-N	167.164	0.946	0	40	ACAB	
CNCc1nc(=O)c2ccsc2[nH]1	12505195	ODBLLOUVFGFHEM-UHFFFAOYSA-N	195.247	0.704	0	40	ACAB	
CCCN(CC)CCN	19371699	MRFUPHOVJBIRCB-UHFFFAOYSA-N	130.235	0.677	0	40	ACAB	in-vitro
CNCC(=O)N1CCC[C@@H](C)C1	19476307	RCSTXUPIAHXWGB-MRVPVSSYSA-N	170.256	0.464	0	40	ACAB	
CN[C@@H](C)COC	20041768	BIJHOXVSOJUIPD-YFKPBYRVSA-N	103.165	0.241	0	40	ACAB	
CCC(CC)(C(=O)O)C(=O)C(=O)O	20231591	ROFDDOQLDAQFRA-UHFFFAOYSA-N	188.179	0.531	0	40	ACAB	
C[C@@H](N)[C@@H](O)C(F)(F)F	20281097	PJGFUIQQJUBRHI-PWNYCUMCSA-N	143.108	0.257	0	40	ACAB	in-vitro
CCc1n[nH]c(SCCN)n1	20396679	FRQXYCUTTQKYMI-UHFFFAOYSA-N	172.257	0.418	0	40	ACAB	
CN(C)[C@H]1COC[C@@H]1NC1CC1	22007665	ZMBZXMCZIGNVHA-IUCAKERBSA-N	170.256	0.067	0	40	ACAB	
Cc1cnccc1C(=N)N	34345823	UWIMHJUGORCLEI-UHFFFAOYSA-N	135.170	0.674	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CCN1C2	34783729	OPIOLEMLJOEWGM-PHDIDXHHSA-N	141.170	0.165	0	40	ACAB	in-vitro
Cc1nnnn1-c1ccc(F)c(N)c1	36335804	AFLSVSVRFYNQKC-UHFFFAOYSA-N	193.185	0.692	0	40	ACAB	in-vitro
CSC[C@H](C)CN	38063970	SKMIZTANAVSWRO-RXMQYKEDSA-N	119.233	0.944	0	40	ACAB	in-vitro
c1noc2c1CNCC2	38948567	YIGDNAMSWMGZNW-UHFFFAOYSA-N	124.143	0.320	0	40	ACAB	in-vitro
NC(=O)[C@H]1C[C@H]1c1ccncc1	39065658	YSJLPGPHADQCRP-YUMQZZPRSA-N	162.192	0.670	0	40	ACAB	
NC[C@@H]1CCc2n[nH]cc2C1	39133741	WHACGQRDMGNJBO-ZCFIWIBFSA-N	151.213	0.473	0	40	ACAB	
CC(=O)O[C@@H]1CCCNC1	42768244	XEANSFYKBWJPTR-SSDOTTSWSA-N	143.186	0.302	0	40	ACAB	in-vitro
O[C@H]1C[C@@H]2[C@H]3C=C[C@@H]3[C@H]12	43761910	HJPVPWWTCXGCNP-RLMOJYMMSA-N	122.167	0.799	0	40	ACAB	
O[C@@H]1CCO[C@@]2(CCOC2)C1	69852943	KQNMYMQMKJZLAB-SFYZADRCSA-N	158.197	0.317	0	40	ACAB	in-vitro
COCC(=O)Nc1cnn(C)c1	70226395	XHGCFYFYLCBYCA-UHFFFAOYSA-N	169.184	0.005	0	40	ACAB	
Cc1ccnn1CCN1CCOCC1	70688247	DBOGPSSPSQGWJG-UHFFFAOYSA-N	195.266	0.524	0	40	ACAB	
CO[C@@H]1CCC[C@H]([C@H](N)CO)C1	70884733	AWDCQDLJVRLGDA-DJLDLDEBSA-N	173.256	0.511	0	40	ACAB	
CC[C@H](N)[C@@H]1CCOC1	71790324	BCXBWUCRPJDKOX-RQJHMYQMSA-N	129.203	0.760	0	40	ACAB	in-vitro
CCn1sc(NC)nc1=O	72226389	SSWKMNSZCNXEHV-UHFFFAOYSA-N	159.214	0.366	0	40	ACAB	
COc1ccc2c(c1)[nH]c(=O)n2C	75946247	ZFMIDGIWKKDSTH-UHFFFAOYSA-N	178.191	0.875	0	40	ACAB	
C[C@H](N)c1nnc2n1CCCC2	78210804	UZBROTQFSPKCTC-LURJTMIESA-N	166.228	0.634	0	40	ACAB	in-vitro
C[C@H](CCN(C)C)C(=O)O	82707846	HRBMQDPJKORETM-ZCFIWIBFSA-N	145.202	0.659	0	40	ACAB	
c1n[nH]cc1[C@H]1CNCCO1	82842389	CGSRUYGJCQXWDO-SSDOTTSWSA-N	153.185	0.071	0	40	ACAB	
O=C(O)[C@H](F)[C@@H]1CCOC1	88157908	NBQWHWHXEDVJIW-RFZPGFLSSA-N	148.133	0.446	0	40	ACAB	
CNC(=O)c1ccncc1N	95096492	RPBHWWDDKIEIFA-UHFFFAOYSA-N	151.169	0.023	0	40	ACAB	
C1CNC[C@]2(C1)CCN2[C@@H]1CCOC1	96050971	TYPUUIFKFVUDQK-MNOVXSKESA-N	196.294	0.603	0	40	ACAB	
O=C(O)[C@H]1[C@H]2OCCC[C@@H]21	101275756	HSQSGWOCFUFUIH-PBXRRBTRSA-N	142.154	0.496	0	40	ACAB	in-vitro
O=C(O)CC[C@@H]1CCNC(=O)CC1	217778475	QDHUXYAZRYXDSR-SSDOTTSWSA-N	185.223	0.768	0	40	ACAB	
Cc1ccc(C=O)n1-n1cnnc1	225154048	VCDHPENOKWLVAS-UHFFFAOYSA-N	176.179	0.512	0	40	ACAB	
NC[C@@]1(O)CCCC(F)(F)C1	238805298	JIFPGOVWBADNSG-ZCFIWIBFSA-N	165.183	0.886	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2CC[C@H]1CNC2	253182206	IISXRNXZCJZRMT-RNLVFQAGSA-N	169.224	0.405	0	40	ACAB	
CC(=O)N(C)[C@@H]1CCC[C@H]1O	306476459	YTGHUHKPKQHNPQ-HTQZYQBOSA-N	157.213	0.378	0	40	ACAB	
CCN[C@H]1CCOC2(COC2)C1	575483977	SZPLQSNMKXBHAH-QMMMGPOBSA-N	171.240	0.544	0	40	ACAB	
NC(=S)NNc1ccc(F)cc1	69512	KQNHAXWTVPXGMP-UHFFFAOYSA-N	185.227	0.986	0	40	ACAB	
NC(=O)[C@@H](N)[C@H](F)c1ccccc1	1589464	BSQAAMJFMNZUMZ-SFYZADRCSA-N	182.198	0.510	0	40	ACAB	
O=Cc1cc(C=O)c(O)cc1O	3843451	QHRPBXABWLRILP-UHFFFAOYSA-N	166.132	0.723	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H]1c1cccnc1	4222940	BKFWMNFJNGQFKR-DTWKUNHWSA-N	192.218	0.469	0	40	ACAB	
c1coc(-c2nn[nH]n2)c1	4693996	OEBGMJBGNZGVJV-UHFFFAOYSA-N	136.114	0.460	0	40	ACAB	in-vitro
O[C@@H]1COc2ccccc2O1	5517657	XPLAHBQULJNNLX-QMMMGPOBSA-N	152.149	0.776	0	40	ACAB	
C[C@@]1(O)C=C[C@H]2CC[C@@H]1[C@@H]2O	5812317	MBCSIIFDOIVMMX-FNCVBFRFSA-N	154.209	0.694	0	40	ACAB	
Cc1nonc1-c1ccn[nH]1	6667833	KRGRWAXCMTXFMP-UHFFFAOYSA-N	150.141	0.768	0	40	ACAB	
COC(=O)[C@@H](N)CC(F)(F)F	16159317	WZKQAIWCKKIFHK-VKHMYHEASA-N	171.118	0.439	0	40	ACAB	in-vitro
CON(C)C(=O)[C@H]1CCCNC1	22113899	ZJTGDOHLGMRVER-ZETCQYMHSA-N	172.228	0.006	0	40	ACAB	
CC[C@@H]1CNCC[C@H]1O	26898706	JZCKXAOPAHWWOR-RNFRBKRXSA-N	129.203	0.367	0	40	ACAB	
CC(C)C[C@H](N)/C=C/S(C)(=O)=O	33414786	WFCNQNIDBGHHJS-WTSVBCDHSA-N	191.296	0.918	0	40	ACAB	
CCN[C@H](C)C(=O)O	35388770	DATPFTPVGIHCCM-SCSAIBSYSA-N	117.148	0.069	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1F	36466111	OGSXKPYGEILMIG-RFZPGFLSSA-N	132.134	0.908	0	40	ACAB	
CCOC(=O)[C@](C)(N)C1CC1	36947146	QBXWQCIZCQXRKX-MRVPVSSYSA-N	157.213	0.677	0	40	ACAB	biogenic
NC(=O)[C@H](N)c1cccc(F)c1	37460165	GHODXRVUQXBHRM-SSDOTTSWSA-N	168.171	0.311	0	40	ACAB	
CCOC(=O)c1snnc1CO	39204218	MWFHMVCAYJRQMR-UHFFFAOYSA-N	188.208	0.207	0	40	ACAB	
O=C(O)[C@H]1CCCN1C1CCOCC1	40447972	VPEJNVLGEJBYLH-SECBINFHSA-N	199.250	0.714	0	40	ACAB	
OC[C@H]1CCCN1c1cnccn1	42434683	RLZSMOJZUOCQAC-MRVPVSSYSA-N	179.223	0.438	0	40	ACAB	
N[C@@H]1CCN(C(=O)c2ccc[nH]2)C1	50228757	GJQNJFPZXSTEGP-SSDOTTSWSA-N	179.223	0.188	0	40	ACAB	
c1nc(CNC2CC2)c[nH]1	54762800	BDWDFTUTFZMBTO-UHFFFAOYSA-N	137.186	0.662	0	40	ACAB	
CC(=O)N1CC[C@@H](C)[C@H]1C(=O)O	57347649	LELIJYFLPHKABC-VDTYLAMSSA-N	171.196	0.328	0	40	ACAB	
CCOc1cc(C)nc(NN)n1	58825429	CSBFVPJVRPLRPL-UHFFFAOYSA-N	168.200	0.469	0	40	ACAB	
CSC[C@H](N)CCO	68577420	KLZAYMUKQIJPJV-RXMQYKEDSA-N	135.232	0.059	0	40	ACAB	in-vitro
CNc1ccc(CN)c(C)n1	72224094	WXOVAKIXSYSKLV-UHFFFAOYSA-N	151.213	0.890	0	40	ACAB	
CCN(CCN)C[C@@H]1CCN(C)C1	79406179	VIHVWAYTZSWSTB-SNVBAGLBSA-N	185.315	0.219	0	40	ACAB	
CN1CC[C@@H]2CCN[C@@H]2C1	82838167	FLMMACLWTFUFRQ-JGVFFNPUSA-N	140.230	0.300	0	40	ACAB	in-vitro
CC1(C)NCC[C@H]1CO	84237495	FITRWBSYCWXLMT-LURJTMIESA-N	129.203	0.367	0	40	ACAB	
NCC1C[C@@H]2CC[C@H](C1)C2O	85385953	XSQXCHXBVQQVBN-VGKQMMLZSA-N	155.241	0.742	0	40	ACAB	
COc1ccc(O[C@@H]2CCNC2)nc1	95483687	GJLRCGDBZHWQQC-SECBINFHSA-N	194.234	0.831	0	40	ACAB	
NC[C@@H]1C[C@@H]1CN1CCC(O)CC1	96509448	IOEVXPUGKSHJNR-DTWKUNHWSA-N	184.283	0.038	0	40	ACAB	
NNc1nccnc1N1CCCC1	96530646	LKOORRAPRNNFNB-UHFFFAOYSA-N	179.227	0.362	0	40	ACAB	
O=C(O)C(F)(F)[C@@H]1CCCCN1	98095536	AUTLXTTWSQCYJE-YFKPBYRVSA-N	179.166	0.848	0	40	ACAB	
COc1ccc2c(c1)NC(=O)[C@H]2O	100640751	QXVWQJVMMCBAQO-QMMMGPOBSA-N	179.175	0.681	0	40	ACAB	in-vitro
OCn1ccc(Br)n1	140779325	QSYLNQAACHKFFR-UHFFFAOYSA-N	177.001	0.595	0	40	ACAB	
CN1CCN[C@H]2CCC[C@H]21	146467843	JRAKMXXJYQPVKX-JGVFFNPUSA-N	140.230	0.443	0	40	ACAB	
O[C@H]1CC[C@@]2(CCNC2)C1	146508758	YAJJCKSMLWCMBG-JGVFFNPUSA-N	141.214	0.511	0	40	ACAB	
CS(=O)(=O)[C@@H]1CC[C@H](C(=O)O)C1	216589045	FTMNQXBZXYNTNT-NTSWFWBYSA-N	192.236	0.284	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2COC[C@@H]21	238631712	XHCMKCDMGJXYGI-PBXRRBTRSA-N	142.154	0.354	0	40	ACAB	
O[C@@H]1CCCO[C@H]1C1CCNCC1	306120433	MNCMWTZVSKXVBW-ZJUUUORDSA-N	185.267	0.526	0	40	ACAB	
C[C@H]1CNC[C@]1(C)C(=O)O	306837855	WGMNHEWFYKZQBE-FSPLSTOPSA-N	143.186	0.317	0	40	ACAB	
NC(=O)N[C@H](CO)c1ccc(F)cc1	336391382	JJWVICMWXWEBED-MRVPVSSYSA-N	198.197	0.527	0	40	ACAB	
CC1(C)N[C@@H](CCO)C(=O)CS1	408723852	VIOQKOLDYOBJRQ-LURJTMIESA-N	189.280	0.379	0	40	ACAB	
c1nsnc1O[C@@H]1CCNC1	618254138	GMZSRMOONFUISE-RXMQYKEDSA-N	171.225	0.279	0	40	ACAB	
C[C](O)Cn1cnc2c(N)ncnc21	1560406716	OHYQYCUOLZEBAF-UHFFFAOYSA-N	192.202	0.333	0	40	ACAB	
Oc1cccc(-n2nnnc2S)c1	402533	MBTOSMSBNFLZQJ-UHFFFAOYSA-N	194.219	0.657	0	40	ACAB	
CCCn1nnc(NC(C)=O)n1	569366	SGORPVSZGJUKHK-UHFFFAOYSA-N	169.188	0.042	0	40	ACAB	
CNCc1ccc(C(=O)OC)o1	16942441	RZWXPMCDQFYGGE-UHFFFAOYSA-N	169.180	0.786	0	40	ACAB	in-vitro
O=C(C1CC1)N1CCC(CO)CC1	19780837	HJNFSJVIXSZFEC-UHFFFAOYSA-N	183.251	0.627	0	40	ACAB	
COC(=O)COc1cccc(CO)c1	20031633	PXGGYWKCASWNEC-UHFFFAOYSA-N	196.202	0.731	0	40	ACAB	
N[C@H]1CCN2CCC[C@H]12	36378436	NEZWZGLYKBFCQX-NKWVEPMBSA-N	126.203	0.182	0	40	ACAB	in-vitro
O=C1C[C@@]2(CCSC2)C(=O)N1	36929102	NSQVQHZPFVQGBJ-SSDOTTSWSA-N	171.221	0.156	0	40	ACAB	in-vitro
CC(=O)N[C@H]1CCCC[C@@H]1N	38049479	JDKZDCWZINFNFM-YUMQZZPRSA-N	156.229	0.392	0	40	ACAB	
CN1CC[C@H](CNC2CC2)C1	53010338	RSNOOSADRSOIQA-MRVPVSSYSA-N	154.257	0.690	0	40	ACAB	
CS(=O)(=O)CCCCCN	63016164	FBIOSNLQVWNGLC-UHFFFAOYSA-N	165.258	0.160	0	40	ACAB	in-vitro
Cc1ccncc1CNO	64219789	IRNMTIYWOWTVGB-UHFFFAOYSA-N	138.170	0.869	0	40	ACAB	
C1C[C@@H](C2CNC2)CO1	68577305	DZUADJZTYGPSPC-ZCFIWIBFSA-N	127.187	0.242	0	40	ACAB	in-vitro
CC(C)c1nnc2n1C[C@H](CN)CC2	68587453	PLXPNPKALDBHON-QMMMGPOBSA-N	194.282	0.923	0	40	ACAB	
C[C@H]1C[C@]1(N)c1cnn(C)c1	86198827	JPVKPTLFDDQSIE-POYBYMJQSA-N	151.213	0.614	0	40	ACAB	
Cn1ncc2c(c1=O)CCCN2	95098000	YWMOUFAOSWYEDD-UHFFFAOYSA-N	165.196	0.138	0	40	ACAB	
CC(C)c1n[nH]c(N)c1N	96527715	OPTVLFJGNWYIRU-UHFFFAOYSA-N	140.190	0.698	0	40	ACAB	
O=C(O)c1cc(NCC2CC2)ncn1	98214044	USYSCAZORDXFAE-UHFFFAOYSA-N	193.206	0.997	0	40	ACAB	
O=C(O)[C@H]1[C@H]2OCC[C@@H]21	101275763	WWOUNQUZFPEFBG-WDCZJNDASA-N	128.127	0.106	0	40	ACAB	in-vitro
CCOC(=O)c1ccnc(NN)c1	104533189	NPGAPKHXPMUJGT-UHFFFAOYSA-N	181.195	0.544	0	40	ACAB	
O=C(O)[C@H]1CC[C@@H](C2CCC2)N1	104659413	KHATZYLNSOAWOW-JGVFFNPUSA-N	169.224	0.992	0	40	ACAB	in-vitro
C[C@H](O)[C@@H](O)Cc1ccc(O)cc1	113141787	IVLIIEDCXYKJLC-XVKPBYJWSA-N	182.219	0.676	0	40	ACAB	biogenic,in-vitro
CCn1ncc2c1CC[C@H](N)C2	129451220	AEYDCXOBVKXQGU-QMMMGPOBSA-N	165.240	0.719	0	40	ACAB	
O[C@]1(CN2CCCC2)CCCNCC1	205685746	FDLIKCAFFJWMIG-LLVKDONJSA-N	198.310	0.587	0	40	ACAB	
Cn1nc(-c2cccnc2)cc1CN	219297184	GOBBEMLECDTUPE-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
O=C1COC[C@@H]2C[C@H]12	224738147	VPHHXXHZFKDQOU-WHFBIAKZSA-N	112.128	0.222	0	40	ACAB	
Cc1cncc(N[C@@H]2CC[C@@H]2O)n1	585298527	WTRDYLZIBNDESX-SFYZADRCSA-N	179.223	0.720	0	40	ACAB	
CCCNC(=O)c1cnn(CC)c1N	1548919435	VDPPVDWTXLGGSZ-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	
CC(C)C[C@H]1CNC[C@@H]1C(=O)O	25599	WPLPJEWZNOILAV-YUMQZZPRSA-N	171.240	0.953	0	40	ACAB	
O=Cc1cc(C=O)c(O)c(C=O)c1	153453	HKAZHQGKWVMFHP-UHFFFAOYSA-N	178.143	0.830	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1CCCN1C(C)=O	586913	JAYYFYOXZUMYNH-QMMMGPOBSA-N	185.223	0.560	0	40	ACAB	
CC1(C)C=C(C(N)=O)C(C)(C)N1O	1555898	GMXOTWPDUBXCMS-UHFFFAOYSA-N	184.239	0.660	0	40	ACAB	in-vitro
C[C@H](O)CC(C)(C)N	1566596	GZTKJFBKAZBXIB-YFKPBYRVSA-N	117.192	0.495	0	40	ACAB	
CCN(CC)CNC(=O)NC(C)=O	1656302	QWLCMZJAZPBQBP-UHFFFAOYSA-N	187.243	0.131	0	40	ACAB	
CC(=O)[C@@H](N)CC(C)C	1764161	RVCJZAGFTBLSSU-ZETCQYMHSA-N	129.203	0.949	0	40	ACAB	in-vitro
CCS[C@H](CC(=O)O)C(=O)O	2042969	QLONCKJHVAADQN-SCSAIBSYSA-N	178.209	0.667	0	40	ACAB	
CC(=O)c1ccc(=O)[nH]c1C	3883790	JTLWXFRVOPSNEH-UHFFFAOYSA-N	151.165	0.886	0	40	ACAB	in-vitro
CN(C)n1c2c(c(O)cc1=O)CCC2	4085812	JHLCXAZCJZTVTQ-UHFFFAOYSA-N	194.234	0.240	0	40	ACAB	
COc1nc(N)nc(NC(C)C)n1	4293753	YLWDRDHNCCNLDV-UHFFFAOYSA-N	183.215	0.283	0	40	ACAB	
C[C@@H]1[C@@H](O)CCN[C@@H]1C	4697462	RSBKVKZYGJSCDI-XVMARJQXSA-N	129.203	0.365	0	40	ACAB	
Cc1cc2c(c(C)n1)C(=O)NNC2	6787652	FYTLYKIUXQMKIH-UHFFFAOYSA-N	177.207	0.446	0	40	ACAB	
N[C@H](c1ccc(F)cc1)[C@@H](O)C(=O)O	8700595	MGNTZYNDHDKPQD-HTQZYQBOSA-N	199.181	0.271	0	40	ACAB	
NNCCCCc1ccccn1	19172753	NNZJKEZVTQKEQS-UHFFFAOYSA-N	165.240	0.868	0	40	ACAB	
NCCCNC[C@@H]1CCCO1	19736907	FRHMZKCHHVUGRD-QMMMGPOBSA-N	158.245	0.104	0	40	ACAB	
CC(C)N1CCN(C)CC1	19872680	ODIQTOYGORNLPE-UHFFFAOYSA-N	142.246	0.642	0	40	ACAB	
CCN1CCN(C(C)=O)CC1	20356069	VUHRYOBNDRCGBH-UHFFFAOYSA-N	156.229	0.170	0	40	ACAB	
CCN1CC(C(N)=O)=C(C)C=C1O	26893369	NQEJBFILIZMXCJ-UHFFFAOYSA-N	182.223	0.523	0	40	ACAB	
COc1cc2n[nH]nc2cc1C(=O)O	31349984	GILWQWDMFSVMCL-UHFFFAOYSA-N	193.162	0.665	0	40	ACAB	in-vitro
CC[C@H]1C[C@H](C(C)=O)C(=O)O1	34617766	KRCFMTREVNAMCY-NKWVEPMBSA-N	156.181	0.917	0	40	ACAB	
CCOC(=O)[C@H](C)C(N)=S	36458765	LSQDXOUJTRKJEX-SCSAIBSYSA-N	161.226	0.472	0	40	ACAB	
COC1(OC)CCNC[C@H]1F	39089012	IYXSMDOXDOXMLI-ZCFIWIBFSA-N	163.192	0.307	0	40	ACAB	
NCCCc1cc[nH]n1	60098717	HZOIHLSZMGDITC-UHFFFAOYSA-N	125.175	0.301	0	40	ACAB	in-vitro
CNc1nc(CN)cs1	60276658	FJSMBHSKOJEYSY-UHFFFAOYSA-N	143.215	0.644	0	40	ACAB	in-vitro
CC(C)C(=O)N1CCN[C@@H](C)C1	62566478	XSBRBYQQZMDLOU-QMMMGPOBSA-N	170.256	0.463	0	40	ACAB	
Cc1nnc2n1C[C@@H](CN)CC2	68587441	VCZQHTMMBHUSEO-SSDOTTSWSA-N	166.228	0.108	0	40	ACAB	
CN[C@@H]1CCO[C@H](C)C1	70621725	JNMHEVIOUPMXST-RNFRBKRXSA-N	129.203	0.773	0	40	ACAB	
COC(=O)[C@@H]1CCc2cn[nH]c2C1	71790287	VCXZEBSPOSHKAN-ZCFIWIBFSA-N	180.207	0.688	0	40	ACAB	in-vitro
C1CC(NC2CNC2)C1	84418694	SJWBEUKKMVXPSO-UHFFFAOYSA-N	126.203	0.100	0	40	ACAB	
C[C@@H]1C[C@H](N)CO1	88189611	HLAUKISKFSLYFI-UHNVWZDZSA-N	101.149	0.123	0	40	ACAB	
CN(C)S(=O)(=O)c1ccccn1	91352893	YVFMNAOVVZQKLB-UHFFFAOYSA-N	186.236	0.332	0	40	ACAB	
COc1cnc(O[C@@H]2CCNC2)nc1	95483715	LIHFMKWWVAIAJF-SSDOTTSWSA-N	195.222	0.226	0	40	ACAB	
Cn1nc(C(=O)O)c(Cl)c1N	95836590	PJRUQCZDUCDDRE-UHFFFAOYSA-N	175.575	0.354	0	40	ACAB	
O[C@H]1CCNC[C@H]1C(F)(F)F	96509890	CDIYUKFVPHWMAF-UHNVWZDZSA-N	169.146	0.519	0	40	ACAB	
COC(=O)[C@H]1C[C@H](C)O1	104842556	RAZMZZIJJUZYCG-CRCLSJGQSA-N	130.143	0.337	0	40	ACAB	
CNC[C@@H]1CCc2nc(C)cn2C1	107311778	LZFHCVPPJUTNPY-VIFPVBQESA-N	179.267	0.973	0	40	ACAB	
C[C@@H](F)C1CNC1	211588678	WRZWJJCBGOYDEV-SCSAIBSYSA-N	103.140	0.564	0	40	ACAB	
Cc1cc(O[C@@H]2CCOC2)ncn1	223675549	BFONKCGTJNXNPY-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
C[C@H]1CN[C@H](C(C)(C)O)C1	575423268	LULSMVODTLODTF-RQJHMYQMSA-N	143.230	0.755	0	40	ACAB	
O=C1NCC[C@@]12CC[C@H](CO)C2	953119736	MXLOOUYJRLQLPX-IONNQARKSA-N	169.224	0.285	0	40	ACAB	
COc1ccc(-n2ccnc2)nn1	1427339	ILCKQUARXWBUFX-UHFFFAOYSA-N	176.179	0.671	0	40	ACAB	
Cc1ccc(N)cc1S(=O)(=O)O	1687026	BRKFTWHPLMMNHF-UHFFFAOYSA-N	187.220	0.824	0	40	ACAB	in-vitro
CC[C@@H](C)[n+]1cc(O)on1	1687621	SHJLCCKPLRBXKH-RXMQYKEDSA-O	143.166	0.639	0	40	ACAB	
CNC[C@@H]1CCCC[C@H]1NC	1866049	RUPZQOPHIWXFMJ-DTWKUNHWSA-N	156.273	0.984	0	40	ACAB	
OC[C@@H]1CC(Br)=NO1	2523044	WHYBJMZOIKMVCQ-VKHMYHEASA-N	180.001	0.476	0	40	ACAB	
COCn1nnc(-c2ccccn2)n1	4686422	LPNQWVWHRHAPHD-UHFFFAOYSA-N	191.194	0.339	0	40	ACAB	
CCCNS(=O)(=O)CC	6043322	IBMVWPYCKNHSRA-UHFFFAOYSA-N	151.231	0.336	0	40	ACAB	
CNC(=O)c1ccc(NC)c(N)c1	15864715	SPYSOOZWMLSYMT-UHFFFAOYSA-N	179.223	0.670	0	40	ACAB	
N[C@@H]1CCc2cnoc2C1	18563212	OHRAOQCRJOFNHL-ZCFIWIBFSA-N	138.170	0.491	0	40	ACAB	
Cc1occc1CNN	19279085	NOZKYGGRYXMBKT-UHFFFAOYSA-N	126.159	0.551	0	40	ACAB	
C[C@H](N)C(=O)NCC(F)(F)F	19426015	HUMQBXRKDQYSTI-VKHMYHEASA-N	170.134	0.012	0	40	ACAB	in-vitro
O=C(O)CCCN1CCOC1=O	19841231	AKFCIHCFICKKDL-UHFFFAOYSA-N	173.168	0.303	0	40	ACAB	in-vitro
Cn1c(CC(=O)O)cnc1S	19974275	PXBAXKGUMCQOSV-UHFFFAOYSA-N	172.209	0.336	0	40	ACAB	
COCCCNCc1cnn(C)c1	20142829	NPXQEAAOFVXGIS-UHFFFAOYSA-N	183.255	0.546	0	40	ACAB	
CC(C)C(=O)N1CCN(C)CC1	20191761	BDRXIHMSZOYUAN-UHFFFAOYSA-N	170.256	0.416	0	40	ACAB	
Cc1ccccc1N(C)C(=O)CN	20261935	VVNOBSBJHOSQGZ-UHFFFAOYSA-N	178.235	0.917	0	40	ACAB	
O=C(O)[C@@H]1CCN(c2cccnc2)C1	20357880	UKZLMGGDGNECGU-MRVPVSSYSA-N	192.218	0.993	0	40	ACAB	
CCC[C@H](NO)C(=O)O	26507271	OZAANHMXYLCEGN-BYPYZUCNSA-N	133.147	0.219	0	40	ACAB	
COC(=O)c1cc(N)c(OC)c(N)c1	26508489	UESVZFVINOARJB-UHFFFAOYSA-N	196.206	0.646	0	40	ACAB	
COC1=CCCN(C)C1	34227156	ZVLYIVWDEAHCOQ-UHFFFAOYSA-N	127.187	0.852	0	40	ACAB	in-vitro
CN(CCN)C[C@@H]1CCCO1	37267978	WITWIBORFDYHHP-QMMMGPOBSA-N	158.245	0.056	0	40	ACAB	in-vitro
O=C(CNC1CC1)NC[C@H]1CCCO1	37387037	WLKILPJMVLQHQT-SECBINFHSA-N	198.266	0.034	0	40	ACAB	
CNCC1=NC(=O)N=N1	38526559	AVOILJWZMYXYOO-UHFFFAOYSA-N	126.119	0.190	0	40	ACAB	
Cc1coc(C(=O)O)n1	38530119	DQNBHCVJLBBYRW-UHFFFAOYSA-N	127.099	0.681	0	40	ACAB	
Cc1nn(C(N)=S)c2c1CCO2	40216559	KILCMIOOFVUAQR-UHFFFAOYSA-N	183.236	0.218	0	40	ACAB	
N[C@@H]1CCC[C@@H]1N1CCC(O)CC1	40431190	YLYKJTJBPJRUIL-ZJUUUORDSA-N	184.283	0.323	0	40	ACAB	
CCOC(=O)c1nc(CC)[nH]c1N	44589879	JKISHTWKEWBROE-UHFFFAOYSA-N	183.211	0.731	0	40	ACAB	
Cc1ccc([C@H]2NC(=O)NC2=O)s1	61569580	YPOUMSQSWCYMRQ-ZCFIWIBFSA-N	196.231	0.937	0	40	ACAB	
CS[C@H](CO)[C@H](C)N	68576995	HPAAJQUKBGIDMA-CRCLSJGQSA-N	135.232	0.058	0	40	ACAB	in-vitro
CCOc1nn(C)cc1N	72339703	VQNRBFXKOWOEAC-UHFFFAOYSA-N	141.174	0.401	0	40	ACAB	
Nc1cnn(-c2ccccc2F)n1	74306642	AJMSGTYMGCSJFB-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
CC(C)(C(=O)O)[C@H]1CCCN1	83269058	QMEPAYBCTJREDK-ZCFIWIBFSA-N	157.213	0.849	0	40	ACAB	
COCCC[C@]1(CO)CCCNC1	85039221	KJBARHNQYYJBME-SNVBAGLBSA-N	187.283	0.775	0	40	ACAB	
C[C@@H](CCO)C(C)(C)N	85118769	DMRRHIHVXKUMHB-LURJTMIESA-N	131.219	0.742	0	40	ACAB	
COC(=O)[C@H]1NC(=O)c2ccccc21	96034614	FTFQEIGJZWIFPE-QMMMGPOBSA-N	191.186	0.644	0	40	ACAB	in-vitro
CCCCCC(=O)[C@@H](N)CO	104401024	XHBORPUMNWPCEH-ZETCQYMHSA-N	159.229	0.455	0	40	ACAB	
CN1C(=O)CC2(CCNCC2)CC1=O	107364557	QQECXCKOLSVZNT-UHFFFAOYSA-N	196.250	0.135	0	40	ACAB	
CNC(=O)[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C	108624989	CGAYPKCQMAMDCV-DKCNOQQISA-N	197.278	0.920	0	40	ACAB	
CCC1=C(O)COC1=O	149095953	VDQPFFOORDNWQZ-UHFFFAOYSA-N	128.127	0.765	0	40	ACAB	
Cn1ncc2c1CC[C@H](CN)C2	212228116	LYMZQFPRHSIIRV-ZETCQYMHSA-N	165.240	0.484	0	40	ACAB	
O=C1C[C@H](C(F)(F)F)[C@@H](C(=O)O)O1	218263521	DMBZGJYVKQUYMM-OKKQSCSOSA-N	198.096	0.565	0	40	ACAB	
O=C1NCC[C@@H]2C=CC([N+](=O)[O-])=C[C@H]12	230477805	DMTMLBCHALXLBD-XPUUQOCRSA-N	194.190	0.469	0	40	ACAB	
CO[C@H]1CC[C@@H]1N	238856677	WUELCKYQWFSJNE-WHFBIAKZSA-N	101.149	0.123	0	40	ACAB	
C[C@@H](C(=O)N1CCC1)n1cccn1	306381489	OWHOVAPZPFLXQN-QMMMGPOBSA-N	179.223	0.676	0	40	ACAB	
Cc1nnc(O)n1CC(F)(F)F	585651538	PXPXFOCARPMDRS-UHFFFAOYSA-N	181.117	0.854	0	40	ACAB	
Cc1nnc(OC2COC2)s1	585652839	YCXMQEPIVDWMGH-UHFFFAOYSA-N	172.209	0.624	0	40	ACAB	
C[C@@H]1C[C@@H](C(=O)OCN)CCO1	1082173600	LFSHOPAFXSKHOX-RQJHMYQMSA-N	173.212	0.261	0	40	ACAB	
CP(C)(=O)c1cccnc1N	1857779405	MZMRIZBOTWMMLE-UHFFFAOYSA-N	170.152	0.912	0	40	ACAB	
COc1cc(OC)nc(N(C)C)n1	365944	LQJYTNBYICJMDK-UHFFFAOYSA-N	183.211	0.560	0	40	ACAB	
N=C(Nc1cccnc1)N[N+](=O)[O-]	1731726	JIYMLCFKQXQYEE-UHFFFAOYSA-N	181.155	0.210	0	40	ACAB	
C1COCOCCO1	2039253	AUAGGMPIKOZAJZ-UHFFFAOYSA-N	118.132	0.007	0	40	ACAB	in-vitro
CNc1ccnc(C(=O)O)c1	2456183	DGQGIUNYNBRAKU-UHFFFAOYSA-N	152.153	0.822	0	40	ACAB	in-vitro
O=C(CO)c1cccc(C(=O)CO)c1	3845172	VBFCHMCVAZSGHA-UHFFFAOYSA-N	194.186	0.037	0	40	ACAB	
COC(=O)/C=C/[C@H]1O[C@H]1C	4025793	NHKDLPHFEIBSQR-NBZFHMRBSA-N	142.154	0.503	0	40	ACAB	biogenic
O=C(O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2	5185556	HAQPSNHNVBEWRO-IBISWUOJSA-N	182.175	0.269	0	40	ACAB	
CN(C)c1ccncn1	8581880	MSXIOWULDXZJLX-UHFFFAOYSA-N	123.159	0.543	0	40	ACAB	
NCC(=O)NCCc1ccccc1	11956729	AOTLMPMRTWNYBN-UHFFFAOYSA-N	178.235	0.304	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c2c1CCO2	16951267	IVBKRUDIWDASEH-UHFFFAOYSA-N	151.165	0.618	0	40	ACAB	
C[C@@](N)(C(=O)O)c1ccncc1	19439303	ZOJGMZGXIWEABY-QMMMGPOBSA-N	166.180	0.340	0	40	ACAB	
N=C(N)N1CCCC[C@H]1CC(=O)O	28235995	ZDDYCVKUXCEOJQ-LURJTMIESA-N	185.227	0.209	0	40	ACAB	
NC1(c2ncon2)CCC1	36762107	JELQPVSROGURLI-UHFFFAOYSA-N	139.158	0.408	0	40	ACAB	
CC[C@](C)(CO)NC	38120961	FMNCPRRHOHJMAG-ZCFIWIBFSA-N	117.192	0.367	0	40	ACAB	
N[C@H]1CCCCCNC1=O	38809929	LOSWDTIJHBEXRQ-LURJTMIESA-N	142.202	0.004	0	40	ACAB	
N[C@H]1CCC[C@H]1N1CCC(O)CC1	40431184	YLYKJTJBPJRUIL-VHSXEESVSA-N	184.283	0.323	0	40	ACAB	
O=C(O)Cc1cncnc1Cl	40546516	YZPMREAKQUDNFL-UHFFFAOYSA-N	172.571	0.757	0	40	ACAB	
CC12C3[C@@H]4C5[C@H](O)C([C@@H]1[C@H]53)[C@@H]42	45070259	DKZNKEDWISFGRB-PQVJFFSPSA-N	148.205	0.735	0	40	ACAB	
CN(C)CCCNCc1cncnc1	54766986	WRKFEUXIRDQSLK-UHFFFAOYSA-N	194.282	0.518	0	40	ACAB	
CCC(CC)NC(=O)c1cc(N)n[nH]1	70646789	WAUJGEPRBOEUPG-UHFFFAOYSA-N	196.254	0.910	0	40	ACAB	
NC[C@@H](O)CNCc1ccccc1	71498514	XTXWUNXDOGGJCE-SNVBAGLBSA-N	180.251	0.096	0	40	ACAB	
COc1cc(F)cc([C@H](N)CO)c1	72197524	NAZAQFAQNOECEK-SECBINFHSA-N	185.198	0.826	0	40	ACAB	
NCc1n[nH]c(C2CCOCC2)n1	77269745	VQXSKHZPJBCSIZ-UHFFFAOYSA-N	182.227	0.157	0	40	ACAB	in-vitro
CN(C[C@H]1CCN(CCO)C1)C1CC1	79418901	GMDJLLFMCOVFSR-SNVBAGLBSA-N	198.310	0.395	0	40	ACAB	
NC[C@H](N)C1CCC1	82707480	SVDZLAYWEAZOOK-LURJTMIESA-N	114.192	0.073	0	40	ACAB	in-vitro
O=C(O)CC1(C(=O)O)CC1	82839627	TYHRCGALWHXYOO-UHFFFAOYSA-N	144.126	0.326	0	40	ACAB	
CN(C)Cc1ccc(CN)cn1	87223066	FFPZBIIJZBYVNZ-UHFFFAOYSA-N	165.240	0.602	0	40	ACAB	
O=C1C[C@@H](Cc2ccccc2)C(=O)N1	96300648	OVJRWHNWCJFPBL-SECBINFHSA-N	189.214	0.892	0	40	ACAB	in-vitro
COC(=O)C12C3[C@H]4C5C(=O)C([C@H]41)[C@H]2[C@H]53	101036506	OFERGRUSLLQMDR-DYXZOBPRSA-N	190.198	0.096	0	40	ACAB	
CCN(CC)NC(N)=S	104651114	KJEXBOIIZJQKQE-UHFFFAOYSA-N	147.247	0.076	0	40	ACAB	
Nc1cncc(CN2CCOCC2)c1	113892687	QRXQWTCXGAIXTB-UHFFFAOYSA-N	193.250	0.496	0	40	ACAB	
C[C@@H]1CCNC[C@@H]1C(=O)N1CCCC1	217679655	LPRMQFDXQQLJKA-ZJUUUORDSA-N	196.294	0.854	0	40	ACAB	
COCCN1CCN[C@@H]2CCC[C@@H]21	225715386	JNJVAMNNEYJKDH-ZJUUUORDSA-N	184.283	0.459	0	40	ACAB	
NNc1ncc(F)cc1C(=O)O	236259296	KVZGLXXDVKZMFG-UHFFFAOYSA-N	171.131	0.205	0	40	ACAB	
FN(F)F	256056021	GVGCUCJTUSOZKP-UHFFFAOYSA-N	71.001	0.942	0	40	ACAB	in-vitro
CC(C)C(=O)N1CC[C@H]2CNCC[C@H]21	306137382	QUYZJEGMIAMVGF-VHSXEESVSA-N	196.294	0.853	0	40	ACAB	
CC(C)c1nccn1[C@H]1COC[C@@H]1O	306253676	KUACLYJQEWHOFB-IUCAKERBSA-N	196.250	0.939	0	40	ACAB	
Cc1ccc2c(c1)no[n+]2[O-]	161242	HCWVKDOCXDWFEH-UHFFFAOYSA-N	150.137	0.770	0	40	ACAB	in-vitro
CC(C)OCCCNC(=N)N	1649092	FOYHDEOSUVEDMA-UHFFFAOYSA-N	159.233	0.285	0	40	ACAB	
CC(C)[C@H]1CC(=O)N[C@H]1C(=O)O	1736064	WFQXXZJFCIOVCE-IYSWYEEDSA-N	171.196	0.232	0	40	ACAB	
CCCCNCCOCCO	2509156	BJKXYVFVUXPZFP-UHFFFAOYSA-N	161.245	0.385	0	40	ACAB	
O=c1cn[nH]c(NCc2ccco2)n1	2718786	VATRWKQONHSKPO-UHFFFAOYSA-N	192.178	0.370	0	40	ACAB	
C[C@@H]1C[C@H]2CC[C@]1(CO)CN2	4962509	KDJLYTHCEGBLIT-IWSPIJDZSA-N	155.241	0.757	0	40	ACAB	
O=C(O)[C@H]1CCCCCCN1	5413453	KIHBEEQFBGBGGQ-SSDOTTSWSA-N	157.213	0.993	0	40	ACAB	in-vitro
O=C1CCCCN1CC1CCNCC1	6855156	ANHXAHZTCCCODM-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	in-vitro
NCc1ccc(Cn2cncn2)cc1	8390428	KMPKPILPTOOGNK-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	in-vitro
N[C@H]1Cc2ccc(F)cc2[C@H]1O	8699396	YEYGYDHGDIVDQK-DTWKUNHWSA-N	167.183	0.743	0	40	ACAB	
O=C(CO)NC1CCCC1	11638814	FVIIQGLGEXAKPA-UHFFFAOYSA-N	143.186	0.038	0	40	ACAB	in-vitro
NCCC(=O)NCc1cccnc1	11755139	IFUCMVSFAKXATJ-UHFFFAOYSA-N	179.223	0.047	0	40	ACAB	in-vitro
Cn1cc(CNC[C@H]2CCCO2)cn1	11920306	SGJNKGDXCYZVAT-SNVBAGLBSA-N	195.266	0.689	0	40	ACAB	
O=C(NCC1CC1)[C@H]1CCCNC1	19411464	LISFHWSTVXRTSU-VIFPVBQESA-N	182.267	0.512	0	40	ACAB	in-vitro
CC[C@](C)(C(=O)O)N1CCOCC1	22122830	QTLLHCKRRLPJFG-SECBINFHSA-N	187.239	0.572	0	40	ACAB	
COC(=O)C1=CCCCO1	26897256	VMRNOXLRRZQVNX-UHFFFAOYSA-N	142.154	0.854	0	40	ACAB	
C/C=C(\CC(=O)O)C(=O)O	26899325	NRSMWHGLCNBZSO-DUXPYHPUSA-N	144.126	0.492	0	40	ACAB	
C[C@@H](O)[C@H](O)/C=C/c1cccc(=O)o1	31166463	HAMNKHJHOZJTEE-VZRAIFRISA-N	196.202	0.395	0	40	ACAB	biogenic,in-vitro
COc1cncc(N)c1N	34361453	CJMSDDCFASAQTE-UHFFFAOYSA-N	139.158	0.255	0	40	ACAB	
N[C@@H]1CCN2CCC[C@H]2C1	34679258	UYVABMTWTWPWFG-SFYZADRCSA-N	140.230	0.572	0	40	ACAB	in-vitro
C[C@@H](Oc1cccc(O)c1)C(N)=O	34962424	XRQUGFQLEOLSEU-ZCFIWIBFSA-N	181.191	0.645	0	40	ACAB	in-vitro
CC[C@@H](CCN)N1CCCC1=O	35234552	LCLSXZKPBNGZCX-QMMMGPOBSA-N	170.256	0.736	0	40	ACAB	in-vitro
NC[C@H](N)c1ccc(F)cc1F	35677115	LBFMQXYRZXBIPM-QMMMGPOBSA-N	172.178	0.923	0	40	ACAB	
O=C(c1cn[nH]c1)N1CCCC1	36164724	ZCTYYKNBCKBIMR-UHFFFAOYSA-N	165.196	0.646	0	40	ACAB	in-vitro
CN(CCC(=O)O)CC(F)(F)F	37664884	OULIPLUUOFWJQA-UHFFFAOYSA-N	185.145	0.955	0	40	ACAB	
NCCCOCC1CCOCC1	52151334	YUVCBNOSUHZGAY-UHFFFAOYSA-N	173.256	0.778	0	40	ACAB	in-vitro
C[C@@](O)(CC(=O)O)C1CC1	52248937	JJFXQJBFHPQYFY-SSDOTTSWSA-N	144.170	0.622	0	40	ACAB	in-vitro
Nc1nc(F)nc(F)c1Cl	64370246	CVBPHXXXRLQRNE-UHFFFAOYSA-N	165.530	0.990	0	40	ACAB	in-vitro
NC[C@H]1C[C@@H]2CCCCN2C1	68575820	XIGLLLYLIZSLNU-BDAKNGLRSA-N	154.257	0.820	0	40	ACAB	in-vitro
CC(=O)N1CC(C(=O)NC(C)(C)C)C1	70841371	ZFABDWJHCSUILY-UHFFFAOYSA-N	198.266	0.379	0	40	ACAB	
CC(C)[C@H](N)C(=O)N1CCC(=O)CC1	79391909	YHNICGXQGUBSOX-VIFPVBQESA-N	198.266	0.161	0	40	ACAB	
Cn1ccnc1C1(N)CC1	82837009	LJOYFNKFHLUAHZ-UHFFFAOYSA-N	137.186	0.368	0	40	ACAB	
O=C1COC[C@@H](F)C1	84310630	RBMXNKRHBPSMPK-BYPYZUCNSA-N	118.107	0.314	0	40	ACAB	
Cc1cc(C(=O)N(C)C)n(C)n1	88324893	MVSCTMHOTLKBEV-UHFFFAOYSA-N	167.212	0.430	0	40	ACAB	
C[C@H](O)c1cccc2c1C(=O)NC2	91368540	PWNDKPYYNQMCRJ-LURJTMIESA-N	177.203	0.983	0	40	ACAB	
N[C@H]1C[C@@H]2OCCC[C@H]12	95942542	VYQRMUFYXHFYSF-VQVTYTSYSA-N	127.187	0.513	0	40	ACAB	
Nc1nccn1[C@@H]1CCOC1	96029475	KPRKUSDMCPHQQZ-ZCFIWIBFSA-N	153.185	0.427	0	40	ACAB	
Cc1cc2n(n1)C(=O)[C@H](C)C(=O)N2	100458232	UABMKFNHZHACRX-RXMQYKEDSA-N	179.179	0.420	0	40	ACAB	
O=C1CC[N+]2=C1CC=C2	101409677	VNTNMVWXODVURX-UHFFFAOYSA-N	122.147	0.330	0	40	ACAB	
CCOC(=O)CCC(F)(F)CO	113239216	IAURJAZOQMEKRP-UHFFFAOYSA-N	182.166	0.957	0	40	ACAB	
Cc1cc(C(=O)N2CCC2)nn1C	306461049	CTOGOLLEIWBEFW-UHFFFAOYSA-N	179.223	0.574	0	40	ACAB	
C[C@@H]1C(=O)CCN(CCO)[C@@H]1C	1076044	QHAITLLROGOFFC-JGVFFNPUSA-N	171.240	0.278	0	40	ACAB	
OCCCSCCO	1641148	YJGRQEWXDDCCCV-UHFFFAOYSA-N	136.216	0.094	0	40	ACAB	in-vitro
NC(=S)NNc1cccnc1	1769127	XGFCHSKKTOWRCB-UHFFFAOYSA-N	168.225	0.242	0	40	ACAB	
Nc1nnc2ccccc2n1	1866060	BHHRGAKNBXQGIO-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	in-vitro
COC(=O)[C@H]1C[C@H]2CC[C@@H]1[C@@H](O)C2	4277030	HFIRAHKXIVJIBZ-XGEHTFHBSA-N	184.235	0.957	0	40	ACAB	
CCCNc1ncc(C(=O)O)cn1	8730909	ZILIVQYPUXAJCZ-UHFFFAOYSA-N	181.195	0.997	0	40	ACAB	
CNCC(=O)N1CCCC[C@@H]1C	19486712	ZIBDYZPPTTYORP-QMMMGPOBSA-N	170.256	0.607	0	40	ACAB	
COCc1ncc(C(=O)O)cn1	26461334	UAHYKBWLKBRPNZ-UHFFFAOYSA-N	168.152	0.321	0	40	ACAB	
COC(OC)C1CCNCC1	26896055	XYPNDIREOHZKFS-UHFFFAOYSA-N	159.229	0.605	0	40	ACAB	
CS(=O)(=O)Cc1csc(N)n1	31772049	WGMMBURLJFRUKQ-UHFFFAOYSA-N	192.265	0.270	0	40	ACAB	
NCC1(c2cnccn2)CC1	33487074	HMTGTLHUGUOYPJ-UHFFFAOYSA-N	149.197	0.467	0	40	ACAB	
COC(=O)c1ccccc1OCCN	34263345	OQIABXWGOWFBKD-UHFFFAOYSA-N	195.218	0.811	0	40	ACAB	
Cc1ccc(S(N)(=O)=O)c(N)c1	37055128	NECSZWFYSDDJSW-UHFFFAOYSA-N	186.236	0.225	0	40	ACAB	
NC(=O)c1ccc(-n2cccn2)cc1	37388206	PGVWJHYYJKVAKH-UHFFFAOYSA-N	187.202	0.971	0	40	ACAB	
COC(=O)CCNCCn1cccn1	40162899	UEJORJUTBMPXKP-UHFFFAOYSA-N	197.238	0.036	0	40	ACAB	
C[C@@]1(N)CCCC[C@H]1C(=O)O	41701782	QGQOGLOVEDHNKE-POYBYMJQSA-N	157.213	0.979	0	40	ACAB	in-vitro
Cn1cc(N2CCC[C@H](N)C2)cn1	43470597	ZZHPYRMKQBXJDI-QMMMGPOBSA-N	180.255	0.348	0	40	ACAB	in-vitro
CCn1nc(C)c2nnnc(O)c21	45921371	WOALBWPHLUHXMH-UHFFFAOYSA-N	179.183	0.255	0	40	ACAB	
COC1CCN(C2CNC2)CC1	54931419	WSQRFHDHJUHBIQ-UHFFFAOYSA-N	170.256	0.069	0	40	ACAB	
CCNC(=O)[C@@H]1CCCN(C(C)=O)C1	59747150	XXFFDZLUQSOHIP-SECBINFHSA-N	198.266	0.381	0	40	ACAB	
O=S1(=O)CCN[C@H]2CCCC[C@H]21	68590036	JJYGRMQMWFERJD-JGVFFNPUSA-N	189.280	0.316	0	40	ACAB	in-vitro
O=C(O)Cc1n[nH]c2c1CCCC2	72209774	LISZLAMDPIISRU-UHFFFAOYSA-N	180.207	0.916	0	40	ACAB	in-vitro
COC(=O)c1cc(OC)ncc1N	82395471	ZUEXQRJMIBLDTD-UHFFFAOYSA-N	182.179	0.459	0	40	ACAB	
COC[C@H](N)CC(F)(F)F	82718635	LPSUNGQFRHSCIK-SCSAIBSYSA-N	157.135	0.913	0	40	ACAB	
NCCc1cccc(C(=O)O)n1	82851896	GGCWSPLOTCDMMU-UHFFFAOYSA-N	166.180	0.281	0	40	ACAB	in-vitro
CCOC(=O)CC[C@H]1CCNC1	83570755	GJAJJYCKXBUKIF-QMMMGPOBSA-N	171.240	0.939	0	40	ACAB	
COC(=O)c1c(C(N)=O)coc1C	85385847	GWDKQNRHOOPKEB-UHFFFAOYSA-N	183.163	0.474	0	40	ACAB	
O=C(O)C1C[C@H]2COC[C@@H](C1)C2O	85398530	CFHQYNSNMQHTBO-XSHWGTKXSA-N	186.207	0.105	0	40	ACAB	
CCN(CC)CCn1cc(N)nn1	86491322	PZYYCRUDBQSNMD-UHFFFAOYSA-N	183.259	0.202	0	40	ACAB	
COC(=O)c1ccc2c(n1)CNC2	95218239	VYVDRIJLLSDWBT-UHFFFAOYSA-N	178.191	0.471	0	40	ACAB	
CCn1ccc(-c2cc(N)n(C)n2)n1	96524411	CGZQXYGTHHGMDH-UHFFFAOYSA-N	191.238	0.886	0	40	ACAB	
Cc1cc(S(N)(=O)=O)ccn1	98175553	XOBLVDDIURLHKR-UHFFFAOYSA-N	172.209	0.037	0	40	ACAB	
C[C@@H]1CC[C@@]2(C)O[C@H]1O[C@H]2CN	104323404	XRDWVBBKCJMFQU-BZNPZCIMSA-N	171.240	0.875	0	40	ACAB	
CC[C@]1(C)C[C@H]1C(N)=O	104586730	GTSKVWYFRKYSOD-CAHLUQPWSA-N	127.187	0.908	0	40	ACAB	
OC[C@@H]1C[C@H]2CC[C@H]1O2	139621481	VCNMKDHFISMVQL-RRKCRQDMSA-N	128.171	0.546	0	40	ACAB	
CS(=O)(=O)[C@@H]1CC[C@@H](CO)C1	217939598	HUSPVNIGZODPBC-RNFRBKRXSA-N	178.253	0.192	0	40	ACAB	
CC(C)(C)Cc1cc(=O)nc(CO)[nH]1	219777958	DGBCPEADRWJHLT-UHFFFAOYSA-N	196.250	0.851	0	40	ACAB	
CO[C@@H]1COCC[C@H]1C(=O)O	306382105	PAVZUFUFKUFYCJ-PHDIDXHHSA-N	160.169	0.123	0	40	ACAB	
CCOC(=O)[C@@]1(C)CC[C@@H](O)CO1	606302409	KSFWZGOQMPAEJR-VXNVDRBHSA-N	188.223	0.480	0	40	ACAB	
CCOC(=O)c1ccc(=O)n(CC)n1	609551849	OPDKASSXKWJMRD-UHFFFAOYSA-N	196.206	0.440	0	40	ACAB	
Fc1cncnc1-n1cccn1	1775985859	CZPUMMKVNSCTCL-UHFFFAOYSA-N	164.143	0.801	0	40	ACAB	
Cc1cc(C)[n+]2nscc2n1	39573	FJIGNQFBYAIYHB-UHFFFAOYSA-N	166.229	0.894	0	40	ACAB	
CC1(C)[C@H]2CCN[C@]1(C)NC(=O)C2	1585881	VMOHGWBIUZXTJB-OIBJUYFYSA-N	182.267	0.858	0	40	ACAB	
NC(=S)Cc1ccncc1	1769148	YDWBSELKNDFNQZ-UHFFFAOYSA-N	152.222	0.910	0	40	ACAB	in-vitro
O=C(O)CCCNCCCC(=O)O	2243671	HBUXNNBOWNIKNE-UHFFFAOYSA-N	189.211	0.306	0	40	ACAB	
CC(C)C[C@@H](O)CC(=O)O	3649921	SCAWECGFPWPHAR-ZCFIWIBFSA-N	146.186	0.868	0	40	ACAB	endogenous,in-man
C[n+]1cc(Cl)sn1	3844512	YSNPQGQIKAYJQP-UHFFFAOYSA-N	135.599	0.621	0	40	ACAB	
CC(C)O[P@H](=O)O	5381386	JGFMNFBZRAISGQ-UHFFFAOYSA-N	124.076	0.793	0	40	ACAB	
COc1c(O)ccc(C(=O)O)c1C=O	5660970	RKMIOLJIISRGLC-UHFFFAOYSA-N	196.158	0.912	0	40	ACAB	
O=C(NCCO)c1ccco1	6093491	XKWFESAEHWOKSH-UHFFFAOYSA-N	155.153	0.002	0	40	ACAB	
O=C(O)C12CCC(CC1)CN2	12506766	IAFJBSCCDZTHPI-UHFFFAOYSA-N	155.197	0.603	0	40	ACAB	
CCC(=O)N1CSC[C@@H]1C(=O)O	19423082	YRPJCLHVMRYOQF-RXMQYKEDSA-N	189.236	0.383	0	40	ACAB	in-vitro
NCCCC(=O)Nc1cccnc1	19438758	NJJLOAWOXRJNKY-UHFFFAOYSA-N	179.223	0.759	0	40	ACAB	
C[C@H](NC(=O)C(=O)O)c1ccccc1	20184957	RVIXKSXCAWSWSX-ZETCQYMHSA-N	193.202	0.948	0	40	ACAB	
CNC(=O)C[C@H]1CCCCN1	20597476	RASOGABVBOVGOP-SSDOTTSWSA-N	156.229	0.265	0	40	ACAB	
CCC(CC)[C@@H](O)CN	28221738	NGNXQZFLANJCHW-ZETCQYMHSA-N	131.219	0.742	0	40	ACAB	in-vitro
CCO[C@H]1NC(C)(C)CO1	31719751	YMNGJLLTULZTEA-ZCFIWIBFSA-N	145.202	0.705	0	40	ACAB	
Cc1ccnc(C(=O)O)c1N	32134505	FDZGMCXGIXQJPA-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
O=S(=O)(O)CC(F)(F)F	33505698	XGMDYIYCKWMWLY-UHFFFAOYSA-N	164.104	0.437	0	40	ACAB	in-vitro
FC1=CCNCC1	34760301	MPYPFGXRTRPRKD-UHFFFAOYSA-N	101.124	0.833	0	40	ACAB	
NC(=O)NC1CCC(C(=O)O)CC1	37472028	DRGYUAHMQCQWQJ-UHFFFAOYSA-N	186.211	0.298	0	40	ACAB	in-vitro
CC(C)CN1CCNC[C@@H]1C	39113534	WCENATVOGKZGSL-VIFPVBQESA-N	156.273	0.936	0	40	ACAB	
COc1cccc2[nH]c(=O)cnc12	39268600	QIUSQJFYMAMRJZ-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	
Cc1cc(N2CCC[C@H](N)C2)ncn1	41030349	KZDVRUBEWMFQOK-VIFPVBQESA-N	192.266	0.713	0	40	ACAB	in-vitro
Cc1cccc(NC(=O)[C@@H](C)N)n1	42238507	VMAWWBHCCDMQMC-SSDOTTSWSA-N	179.223	0.676	0	40	ACAB	
O=C1N[C@H]2[C@H]1C[C@H]1CC[C@H]12	45069966	LNAQANQCWJQPIO-DBRKOABJSA-N	137.182	0.531	0	40	ACAB	
CC(C)(C)OCCON	45331777	MDJSCHZIEVAKHQ-UHFFFAOYSA-N	133.191	0.692	0	40	ACAB	in-vitro
CC[C@@]1(C)CNCCO1	47845181	DMUXSRMSHNYAGZ-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	in-vitro
O=C(O)/C=C/Cn1cccn1	49934302	JCJGXPOJLPUEEU-HNQUOIGGSA-N	152.153	0.524	0	40	ACAB	
COC[C@H](C)NC1CCC(O)CC1	53172228	MIULQZFEGXESRF-IDKOKCKLSA-N	187.283	0.914	0	40	ACAB	
COC[C@]1(C)CCNC1	53199946	FVSRHWHSNVLUHL-SSDOTTSWSA-N	129.203	0.632	0	40	ACAB	
Cc1ncnc2c(C(=O)O)[nH]nc12	75397364	OXVYPOQRJVZBBC-UHFFFAOYSA-N	178.151	0.360	0	40	ACAB	
Nc1nc(C2(C(=O)O)CC2)cs1	78404209	GJQOLVUXVJDDCU-UHFFFAOYSA-N	184.220	0.842	0	40	ACAB	
CCO[C@H](C)O[C@@H]1COC(=O)C1	79041968	WAKZHTQDXDWBNA-BQBZGAKWSA-N	174.196	0.701	0	40	ACAB	
C1CO[C@]2(CCSC2)CN1	82405446	KJKKYCLQGXXIMV-SSDOTTSWSA-N	159.254	0.482	0	40	ACAB	
CC[C@@H](CCOC)CNCCO	85396556	HIRJHEUMHUYUNX-VIFPVBQESA-N	175.272	0.631	0	40	ACAB	
O=C(O)c1ccnn(CC2CC2)c1=O	96517604	SCJQDCKFIJQUGF-UHFFFAOYSA-N	194.190	0.352	0	40	ACAB	
C[C@@]1(O)C=C[C@@H]2CC[C@@H]1[C@@H]2O	102918382	MBCSIIFDOIVMMX-JQCXWYLXSA-N	154.209	0.694	0	40	ACAB	
NC[C@H]1[C@@H]2C=C[C@H](CC2)[C@H]1CN	104381137	PNVJCDFWKGDJBZ-KYXWUPHJSA-N	166.268	0.732	0	40	ACAB	
O=c1cc(C2CC2)nc2n1CCCN2	107353096	YDSLBUOTICPIEH-UHFFFAOYSA-N	191.234	0.936	0	40	ACAB	
C/C=C\CNCC(=O)O	113867247	LKQSFPOXQAQZJB-IHWYPQMZSA-N	129.159	0.237	0	40	ACAB	
O=C1C[C@@H](c2cccc(O)c2)CN1	149126806	DOSDNEYPPVONJR-MRVPVSSYSA-N	177.203	0.996	0	40	ACAB	
OC[C@@H]1CCO[C@@H]1C(F)F	225755671	BEXDJLWMJWYTIQ-WHFBIAKZSA-N	152.140	0.649	0	40	ACAB	
O=C(O)[C@@H]1OC[C@@H]2COCC[C@H]21	238850837	CXVDZTINHSQBKZ-RRKCRQDMSA-N	172.180	0.123	0	40	ACAB	in-vitro
CCOC(=O)c1c(CN)c(C)nn1C	1857793058	UVXJZYGBTFHIFD-UHFFFAOYSA-N	197.238	0.364	0	40	ACAB	
COc1cc(C)nc(-n2cccn2)n1	9772	JMOIYFQXFXBKRH-UHFFFAOYSA-N	190.206	0.979	0	40	ACAB	
COC(=O)[C@@H](C)n1cncn1	167571	RFJDARQHILPXNK-RXMQYKEDSA-N	155.157	0.012	0	40	ACAB	in-vitro
O=C1C=CC(=O)N1Nc1ccccc1	191216	FIAOPFPKXNGUNA-UHFFFAOYSA-N	188.186	0.939	0	40	ACAB	
C[n+]1cc(S)ccc1C(=O)O	335016	NTWIRLXIRVUJGU-UHFFFAOYSA-O	170.213	0.498	0	40	ACAB	
O[C@H]1CSc2cccc[n+]2C1	497166	QUUWGSSHBLENTO-SSDOTTSWSA-N	168.241	0.441	0	40	ACAB	
CNc1ncnc2c1ncn2C	1680635	GRDLXXJSRHDATN-UHFFFAOYSA-N	163.184	0.405	0	40	ACAB	
C[C@H](N)[C@@H](O)c1ccccc1O	1843799	DNGMWKBHVLBBML-IMTBSYHQSA-N	167.208	0.773	0	40	ACAB	
CCO[C@@H](C)CO	2016884	DEDUBNVYPMOFDR-YFKPBYRVSA-N	104.149	0.404	0	40	ACAB	
CC(C)C[C@H](N)C(=O)N1CCCC1	11960880	SDPYMZWEYMJMGO-VIFPVBQESA-N	184.283	0.982	0	40	ACAB	
O=c1cc[nH]c2ccncc12	16546102	WFLDCLHOLPDVCP-UHFFFAOYSA-N	146.149	0.923	0	40	ACAB	in-vitro
Oc1cnc2[nH]cnc2c1	18544047	JLKCVUZFBPLUQH-UHFFFAOYSA-N	135.126	0.664	0	40	ACAB	
NC(=S)C[C@@H]1CCCO1	19264347	HZZWWDDUBFNCEC-YFKPBYRVSA-N	145.227	0.842	0	40	ACAB	
C[C@@H]1CNCC[C@@H]1CC(=O)O	21986772	GFBDQTKDCVNTTR-RNFRBKRXSA-N	157.213	0.707	0	40	ACAB	
NC[C@@H](O)COc1cccc(F)c1	22171835	SHDIMYNSDVLUKM-MRVPVSSYSA-N	185.198	0.524	0	40	ACAB	
Nc1[nH]nc2c1COCC2	26051146	DVNGOOLQHQHDIA-UHFFFAOYSA-N	139.158	0.065	0	40	ACAB	in-vitro
CNC(=O)c1cccc2cn[nH]c12	32779899	KUOQRZGYSMIKRI-UHFFFAOYSA-N	175.191	0.923	0	40	ACAB	
O=[N+]([O-])c1c(Cl)ccc[n+]1[O-]	34153790	HYRSKOBIXWROEI-UHFFFAOYSA-N	174.543	0.882	0	40	ACAB	
Cn1cc(C=O)c(C(=O)O)c1	39062369	JWZNXVCWTPCKGF-UHFFFAOYSA-N	153.137	0.536	0	40	ACAB	
CCOC(=O)Cc1ncc[nH]1	39091017	KLCOGRIYZVTKIY-UHFFFAOYSA-N	154.169	0.515	0	40	ACAB	
Cc1ccccc1-n1cnnn1	40350535	NGLZJAJTKKMPHI-UHFFFAOYSA-N	160.180	0.971	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H]1/C=C/C(=O)O	44201198	MBHXCQJIOYCTIK-OHUBKANTSA-N	184.191	0.826	0	40	ACAB	
NCc1cccc2c1NC(=O)C2	44248982	CKIMGYNVRWHHTA-UHFFFAOYSA-N	162.192	0.640	0	40	ACAB	
CS(=O)(=O)Cc1cccc(CN)c1	47843699	IGZNDNGPEIYQPX-UHFFFAOYSA-N	199.275	0.690	0	40	ACAB	
O=C(Nc1ccccc1)N1CC(O)C1	62797025	QFGCLABHPSJYKW-UHFFFAOYSA-N	192.218	0.895	0	40	ACAB	
O=C(O)c1cnn([C@H]2CCOC2)c1	69630574	WJXIQEUPGKJLSQ-ZETCQYMHSA-N	182.179	0.543	0	40	ACAB	
OCc1cn[nH]c1-n1cccc1	70451468	DGJRTEKKEHNDCS-UHFFFAOYSA-N	163.180	0.693	0	40	ACAB	
N[C@@H]1C[C@]12CCCOC2	70465616	BTFIZRFXNHMFEB-RQJHMYQMSA-N	127.187	0.514	0	40	ACAB	
COC(=O)[C@@]1(N)CC[C@H](C)C1	70763935	ZCNQJUIOFGXPTD-POYBYMJQSA-N	157.213	0.677	0	40	ACAB	
CC(C)NC(=O)N(C)CC(C)(C)O	75877609	HSKBMSHHHSWGLL-UHFFFAOYSA-N	188.271	0.807	0	40	ACAB	
CCn1nnc(C)c1C(=O)O	82406797	UPBBEZWZHPWDMT-UHFFFAOYSA-N	155.157	0.305	0	40	ACAB	
CC(C)(CN)[C@]1(O)CCCOC1	85920982	SINSWHPDTBKQCH-VIFPVBQESA-N	173.256	0.513	0	40	ACAB	
COc1cc(C=O)c(O)cn1	95642456	GRJJLRLFOQLVKR-UHFFFAOYSA-N	153.137	0.608	0	40	ACAB	in-vitro
N[C@H]1CCC[C@@H]1CCO	95884027	ORYSLNLONJQCSR-RQJHMYQMSA-N	129.203	0.496	0	40	ACAB	in-vitro
Cn1c(Cl)nc2c(cnn2C)c1=O	96511369	RTOOZLZNNJFZSC-UHFFFAOYSA-N	198.613	0.320	0	40	ACAB	
CC[C@@H](O)C1(CN)CC1	96527019	QMBPYLDBXOZJJL-ZCFIWIBFSA-N	129.203	0.496	0	40	ACAB	
CN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	103107656	RLJWNHYAZXPZFE-XSPKLOCKSA-N	191.230	0.813	0	40	ACAB	
CCc1ncnc2c1CCNCC2	104474600	VYEMGDHWLFWKRO-UHFFFAOYSA-N	177.251	0.727	0	40	ACAB	
C[C@H]1CCc2c(n[nH]c2O)N1	110757630	UJRPINOKTUPTLJ-BYPYZUCNSA-N	153.185	0.862	0	40	ACAB	
CN(C)Br	111328755	WISBTQFQQVVPFL-UHFFFAOYSA-N	123.981	0.858	0	40	ACAB	
O=C1NCCC=C1Br	210972356	XLMBRTWEFHUWRU-UHFFFAOYSA-N	176.013	0.785	0	40	ACAB	
NC(=O)c1cncc(F)c1Cl	217534539	LNPAQBUHUSHPMB-UHFFFAOYSA-N	174.562	0.973	0	40	ACAB	
CCN1C(=O)[C@@H](CN)CC[C@@H]1C	217543867	JCXWGVVLSACXNO-JGVFFNPUSA-N	170.256	0.592	0	40	ACAB	
Nc1nncc2occc12	225756693	BMUOCWHMAVCCNI-UHFFFAOYSA-N	135.126	0.805	0	40	ACAB	
CC(=O)[C@H]1CN(C)CC(C)(C)O1	242701703	WLHAYCLEKNWGET-MRVPVSSYSA-N	171.240	0.685	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC(=O)C[C@@H](C1)N2	265540766	SNKPKPDVRHEYCW-WHUPJOBBSA-N	197.234	0.259	0	40	ACAB	
O=C(O)C1CCC2(CC1)CNC2	307019345	YFRJILGFZYLORQ-UHFFFAOYSA-N	169.224	0.851	0	40	ACAB	
CN(c1cnccn1)[C@@H]1CC[C@H]1O	585298339	UJZHJDKIZZZYFF-HTQZYQBOSA-N	179.223	0.436	0	40	ACAB	
CC(=O)NCC1(F)CCNCC1	952985037	NOTMADHRKVMYKD-UHFFFAOYSA-N	174.219	0.214	0	40	ACAB	
COC(=O)c1cccc(C=O)c1O	507279	KIGMFKZMNIHLSU-UHFFFAOYSA-N	180.159	0.991	0	40	ACAB	
Cc1ncc(C(=O)O)cc1O	895555	NYEFWJFPBFRRKU-UHFFFAOYSA-N	153.137	0.794	0	40	ACAB	in-vitro
C[C@@H]1C=CC(=O)O1	1596396	BGLUXFNVVSVEET-SCSAIBSYSA-N	98.101	0.488	0	40	ACAB	endogenous,in-man
CCN(CC)CCOC(C)=O	1600510	IDIFJUBLWASPDU-UHFFFAOYSA-N	159.229	0.891	0	40	ACAB	
CC[C@@H]1S[C@H](C)C(=O)NC1=O	1751592	BKYQVICWYFBILE-UHNVWZDZSA-N	173.237	0.543	0	40	ACAB	
CC(C)C[C@H](C(=O)O)n1cnnn1	4384322	BKUJSTUQHJDMIX-ZCFIWIBFSA-N	184.199	0.345	0	40	ACAB	
CC1(C)CC(N)=CC(=S)N1	5734380	UXTDNVHBTAMOTD-UHFFFAOYSA-N	156.254	0.928	0	40	ACAB	
C[C@@H](NC=O)c1ccncc1	6732144	OEJSQNUOOVMQGH-SSDOTTSWSA-N	150.181	0.889	0	40	ACAB	
C[C@@H](C1CC1)[C@H](N)C(=O)O	13347813	NAKLBXVLJBZSIP-NJGYIYPDSA-N	143.186	0.444	0	40	ACAB	in-vitro
C[C@H]1CCCN(C(=O)[C@H](C)N)C1	19475146	RHRGYSCEYCBJMG-YUMQZZPRSA-N	170.256	0.592	0	40	ACAB	
NC(=S)CCN1CCCC1=O	19516184	LWBQMVAFKWIQDN-UHFFFAOYSA-N	172.253	0.285	0	40	ACAB	in-vitro
C[C@H]1Nc2ccncc2NC1=O	19763832	QMYSSJDBKNGLKT-RXMQYKEDSA-N	163.180	0.834	0	40	ACAB	in-vitro
CCC[C@@H](O)C(=O)OC	34598919	QCZPJJIXHJSOMY-RXMQYKEDSA-N	132.159	0.320	0	40	ACAB	
O=C(N[C@@H]1CCNC1)C1CCC1	36286880	XLRKVKJJUWSHIE-MRVPVSSYSA-N	168.240	0.265	0	40	ACAB	
COC(=O)[C@@H](C)CSCCO	36335878	XAFXZVSBSOVWPK-LURJTMIESA-N	178.253	0.521	0	40	ACAB	
NC(=O)c1cc2cccc(N)c2[nH]1	36379463	OZLMAEFEAGGQBJ-UHFFFAOYSA-N	175.191	0.849	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@@H](C)NC1=O	37625944	RNRSXLUVEWILOK-RNFRBKRXSA-N	185.223	0.464	0	40	ACAB	
O[C@H]1CCCOCC1	38886817	XSVKOKYISGWZPQ-LURJTMIESA-N	116.160	0.548	0	40	ACAB	
COC(=O)c1oncc1C	39087304	BZGHKIIGKXOGCF-UHFFFAOYSA-N	141.126	0.770	0	40	ACAB	
Cn1cc(CNCCCCO)cn1	43445601	PEHJYMRFNRAELM-UHFFFAOYSA-N	183.255	0.282	0	40	ACAB	
COc1ccn(C)n1	59674013	NSLWGDABVLNWBH-UHFFFAOYSA-N	112.132	0.429	0	40	ACAB	
COC(=O)CCNCC1(C)COC1	70616968	FMZIAJMRTPPJSO-UHFFFAOYSA-N	187.239	0.176	0	40	ACAB	
NC(=S)[C@H]1CCCOC1	82163855	JBSKGZNFFRJFSB-YFKPBYRVSA-N	145.227	0.699	0	40	ACAB	in-vitro
CCOC(=O)c1cnc(CO)o1	85388666	PQQNZNXCUSENCP-UHFFFAOYSA-N	171.152	0.344	0	40	ACAB	
C=CC(=O)NCc1ccon1	88052636	OWCXREPTRODTPD-UHFFFAOYSA-N	152.153	0.477	0	40	ACAB	
COC(=O)OCF	90514680	PIQRQRGUYXRTJJ-UHFFFAOYSA-N	108.068	0.696	0	40	ACAB	
O=C1N=C(C2CC2)NC12CCNCC2	95483705	DYYMFOGBXBVSSU-UHFFFAOYSA-N	193.250	0.047	0	40	ACAB	
S=C(S)NC[C@H]1CCCCN1	95890233	ROGQNIRAMLEZKM-ZCFIWIBFSA-N	190.337	0.933	0	40	ACAB	
Cn1nc(-c2ccnn2C)cc1N	96524408	IOTCZKRZMYOSAZ-UHFFFAOYSA-N	177.211	0.403	0	40	ACAB	
C[C@H](O[C@H]1CCCNC1)C(=O)O	96529896	NPJQWJDCQRKUMQ-BQBZGAKWSA-N	173.212	0.228	0	40	ACAB	
O=C1[C@H]2CC[C@H]1CC(CO)C2	103698054	JPYKIRBDXUDDGO-YUMQZZPRSA-N	154.209	0.984	0	40	ACAB	
O=C1OCN(c2ccccc2)C1=O	104507620	NCUNABGMFJSDGB-UHFFFAOYSA-N	177.159	0.534	0	40	ACAB	
COC(=O)c1cc(N)cc(N)c1C	139677876	NMWNWXDDKRCUCS-UHFFFAOYSA-N	180.207	0.946	0	40	ACAB	
Nc1ccc([C@@H]2CCNC(=O)C2)cn1	199782529	BXBGTWJRSXRFJP-SSDOTTSWSA-N	191.234	0.657	0	40	ACAB	
CCC[C@H]1C[C@@H](O)CN1CCOC	217877735	YYTNJXJNOYIXMO-VHSXEESVSA-N	187.283	0.868	0	40	ACAB	
CN1[C@H]2CCC[C@H]1[C@@H](O)C2	226556152	PZPVPVJLCPBGRW-FXQIFTODSA-N	141.214	0.604	0	40	ACAB	
CO[C@@H]1CCCC[C@@H](N)[C@H]1O	257230659	GDIFBOYUQCZYFM-BWZBUEFSSA-N	159.229	0.264	0	40	ACAB	
Cc1ncnc(N2CCOCC2)c1F	306700519	FNTDFNAPBCYTCR-UHFFFAOYSA-N	197.213	0.761	0	40	ACAB	
CCc1nc2snnc2c(=O)n1C	1416785	YAEFXEHAHMOADG-UHFFFAOYSA-N	196.235	0.347	0	40	ACAB	
N[C@H](C/C=C/Cl)C(=O)O	1584106	QAHGWXYRQRKWSN-JBGILVFVSA-N	149.577	0.541	0	40	ACAB	
CCOC(=O)C[C@H](C)CCO	1612988	GVLLHACXVBFTRV-SSDOTTSWSA-N	160.213	0.958	0	40	ACAB	
Cc1cc(N)cc(C)[n+]1[O-]	1691449	XUQWRJMJUREQLU-UHFFFAOYSA-N	138.170	0.519	0	40	ACAB	
C[C@@H]1COC[C@@H](C)OCO1	1871768	IRRABYCEHSEWRH-RNFRBKRXSA-N	146.186	0.784	0	40	ACAB	
OCC(Cl)(Cl)CO	3070150	HZPOYPOOMDADPY-UHFFFAOYSA-N	144.985	0.145	0	40	ACAB	
CC(C)CNCCCO	3882402	DQTOAJHGPKIACO-UHFFFAOYSA-N	131.219	0.614	0	40	ACAB	
Cc1ccc(OC[C@H](O)CO)cc1	5781525	HEILYJUNOUXHJQ-SECBINFHSA-N	182.219	0.727	0	40	ACAB	
Nc1ccc2ccnn2c1	18556022	JNXVFQOADYWAHZ-UHFFFAOYSA-N	133.154	0.917	0	40	ACAB	
C/C=C/CNCCO	26483022	NIKGPERGUAZLLF-NSCUHMNNSA-N	115.176	0.144	0	40	ACAB	
O=C1[C@H]2CCO[C@H]2N=C2CCCN12	31687598	BCPSKROMGNVHJZ-POYBYMJQSA-N	180.207	0.384	0	40	ACAB	
CC(C)C1(CO)COC1	34069979	FMUFFUZPAMYTLG-UHFFFAOYSA-N	130.187	0.651	0	40	ACAB	
COc1ccc(NC(N)=S)cn1	34971918	PFXJBCYUIINVDK-UHFFFAOYSA-N	183.236	0.746	0	40	ACAB	in-vitro
C[C@@H]1CCCC[C@]1(N)CN	35676972	CFCWMFSNNMJUNE-SFYZADRCSA-N	142.246	0.853	0	40	ACAB	in-vitro
Cc1nc(CN2CCC(N)CC2)no1	36754182	YOOJDWVNNUMCSQ-UHFFFAOYSA-N	196.254	0.301	0	40	ACAB	
CN[C@H](CO)c1ccc(OC)cc1	38121316	KGBJBGGRCRCJOK-SNVBAGLBSA-N	181.235	0.948	0	40	ACAB	in-vitro
Nc1cnc(F)nc1	39053099	LWQRIXAJNVYZEX-UHFFFAOYSA-N	113.095	0.198	0	40	ACAB	
NC(=O)[C@@H]1NCCc2ccccc21	39238064	SWXSODIZVQALAJ-SECBINFHSA-N	176.219	0.359	0	40	ACAB	in-vitro
COc1ccc(C(=O)N(C)OC)cn1	40047657	FXRFUGVOCUTLRY-UHFFFAOYSA-N	196.206	0.724	0	40	ACAB	in-vitro
CC[C@H](C)C[C@H](N)CO	44463831	HFTBNMIETSNLEF-BQBZGAKWSA-N	131.219	0.742	0	40	ACAB	
NC(=O)COC1CCCC1	48193462	KCEPUSMOAOVWHS-UHFFFAOYSA-N	143.186	0.431	0	40	ACAB	
COc1cnc(N)c(OC)c1	59216160	TXVOSEINOBERAQ-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	
CCn1nc(C)cc1CC(=O)O	72209556	ZAFMGHCAPLNLDT-UHFFFAOYSA-N	168.196	0.839	0	40	ACAB	
Cc1nn(CC(=O)O)c(C)c1[C@H](C)O	72219896	UCVVBZLZSQLJQD-ZETCQYMHSA-N	198.222	0.638	0	40	ACAB	
COc1ncc(CN)cc1C	72221934	NMWNCWPSIFFVBR-UHFFFAOYSA-N	152.197	0.857	0	40	ACAB	
Nc1cc(F)cc(F)n1	72230947	XKBOZAKASWNIQJ-UHFFFAOYSA-N	130.097	0.942	0	40	ACAB	in-vitro
CN(C)C1CC(N)C1	78725007	JNMHKIHUTNBSJN-UHFFFAOYSA-N	114.192	0.038	0	40	ACAB	in-vitro
O=C(O)[C@H]1NCCc2occc21	82402743	IWSCAMUFDQSURA-ZETCQYMHSA-N	167.164	0.551	0	40	ACAB	
C[C@H](N)C(=O)c1cccc(O)c1	82403593	OIHAQYRJHHWTGP-LURJTMIESA-N	165.192	0.922	0	40	ACAB	
C[C@H](O)[C@@H]1CCCOC1	82678303	AOPALUZHZDSZTL-NKWVEPMBSA-N	130.187	0.794	0	40	ACAB	
NCc1cc2c(cn1)OCO2	82841251	HFVGGZKIYLOLDX-UHFFFAOYSA-N	152.153	0.269	0	40	ACAB	in-vitro
CSCC[C@H](O)CN	82917283	VRKZLONDSNHQRN-YFKPBYRVSA-N	135.232	0.059	0	40	ACAB	
C[C@H]1CC[C@@H](CN)C(=O)N1C	83962685	PYGYPCFSKAMTSN-BQBZGAKWSA-N	156.229	0.202	0	40	ACAB	
C1CN[C@@]2(C1)CCO2	85221613	XQZWHMCYNMYLLP-ZCFIWIBFSA-N	113.160	0.486	0	40	ACAB	
O=C1OCCC12CCOCC2	95883748	APIPWCNIYUXQKS-UHFFFAOYSA-N	156.181	0.730	0	40	ACAB	in-vitro
O=C1[C@H]2O[C@@H]2C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	100012096	CDIVHOHRKOWDBQ-HGLYVOAGSA-N	190.198	0.344	0	40	ACAB	
COC(=O)[C@H]1N[C@H]2CC[C@H]1C2	100123435	HPVCCAYXVXMOOP-ACZMJKKPSA-N	155.197	0.300	0	40	ACAB	
O[C@H]1CC[C@H]2[C@@H]1CC[C@H]2O	100412011	ZAQZPNNBRRVLSI-DKXJUACHSA-N	142.198	0.528	0	40	ACAB	
CN1C[C@H]2CC(=O)[C@H]1C2	106853071	SJJMYALUJQORBL-PHDIDXHHSA-N	125.171	0.280	0	40	ACAB	
C[C@H]1CNC[C@H](N(C)C)C1	107259521	NDDKCFKQFCZNEO-HTQZYQBOSA-N	142.246	0.546	0	40	ACAB	
O=C(O)C(F)(F)c1cn[nH]c1	216588638	XBFQBFDFQAAVHF-UHFFFAOYSA-N	162.095	0.586	0	40	ACAB	
OC[C@@H]1C[C@H]1[C@@H]1CCCO1	227077354	XDDQGESXGHHYMG-RNJXMRFFSA-N	142.198	0.794	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2C[C@H](O)[C@H]1C2	242437505	CDWUOMPODCPJRS-YTLHQDLWSA-N	156.181	0.478	0	40	ACAB	
C[C@@]1(O)C[C@H]2C[C@H]1C[C@@H]2O	248015138	KCMGOCZMLWRHIJ-VGRMVHKJSA-N	142.198	0.528	0	40	ACAB	
N[C@H]1CCC[C@H]1OCc1c[nH]cn1	257198216	WJNDBGZSQVCRKB-DTWKUNHWSA-N	181.239	0.806	0	40	ACAB	
Cn1ccc(CN2CCOCC2)n1	307049320	KHKOSLNPAYUARL-UHFFFAOYSA-N	181.239	0.252	0	40	ACAB	
CC(=O)C(C)(C)C(C(=O)O)C(=O)O	236553	PXLBCRXFFXVBRU-UHFFFAOYSA-N	188.179	0.387	0	40	ACAB	
C[C@@]1(c2cccs2)NC(=O)NC1=O	1664674	WDAZLLRXKDSCLR-QMMMGPOBSA-N	196.231	0.803	0	40	ACAB	in-vitro
N=C(N)Cc1cccc(CCN)c1	2599202	UNIJOGNHVUNXEM-UHFFFAOYSA-N	177.251	0.666	0	40	ACAB	
NC(=O)[C@@H]1C(=O)O[C@@H]2CCCC[C@H]21	4990954	VNELTPNAGLOGGS-FSDSQADBSA-N	183.207	0.204	0	40	ACAB	
OCC1(CO)C[C@H]2CC[C@@H]1C2	5191386	RGXKKPWZFFCHNE-JGVFFNPUSA-N	156.225	0.777	0	40	ACAB	
CC1(O)CCC(=O)CC1	5447714	MACNVPBGMHPCML-UHFFFAOYSA-N	128.171	0.881	0	40	ACAB	in-vitro
N#[N+]c1nc2nc[nH]c(=O)c2[nH]1	8615384	FPUHXOALOZPZQS-UHFFFAOYSA-O	163.120	0.131	0	40	ACAB	
CC(C)C[C@H](N)C(=O)NC1CC1	11960868	AOCXGTGWKFAMDR-QMMMGPOBSA-N	170.256	0.638	0	40	ACAB	
COCC(=O)NCCC(C)C	14589614	WPGZTQQQQZTGEC-UHFFFAOYSA-N	159.229	0.795	0	40	ACAB	
Cn1c(N)nc2[nH]cnc2c1=S	17302234	FBUTXZSKZCQABC-UHFFFAOYSA-N	181.224	0.608	0	40	ACAB	in-vitro
C[C@H]1CCCN(C(=O)CCCN)C1	19434600	COCJFVBYPHTAGM-VIFPVBQESA-N	184.283	0.984	0	40	ACAB	
Cc1nnc(NCCN)s1	19737179	OQOZKSBXZRPLKA-UHFFFAOYSA-N	158.230	0.217	0	40	ACAB	
CC(=O)Nc1nc(CO)cs1	31772051	XRXOHGHYAPSJAV-UHFFFAOYSA-N	172.209	0.594	0	40	ACAB	
CC(C)[C@H](N)[C@@H](C)O	34195375	FIRTUOPMCHUEIX-RITPCOANSA-N	117.192	0.351	0	40	ACAB	
CC(C)(C)N1C(=O)C=CS1(=O)=O	38266415	ACMFJQJWCFZWEU-UHFFFAOYSA-N	189.236	0.471	0	40	ACAB	
CC(C)[C@@H](N)c1ncon1	41049602	CVIXBBCQZLBQKL-RXMQYKEDSA-N	141.174	0.725	0	40	ACAB	in-vitro
CO[C@H](C)C(N)=S	43514980	JOOKASGYCDWWLA-GSVOUGTGSA-N	119.189	0.307	0	40	ACAB	in-vitro
Nc1ncc(CN2CCOCC2)s1	58082867	XIWDDXFOIVKBDO-UHFFFAOYSA-N	199.279	0.558	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CCCCN2C1	68590782	PTTFWJPLXOUJMB-YUMQZZPRSA-N	169.224	0.945	0	40	ACAB	in-vitro
N[C@@H]1CCO[C@@]2(CCOC2)C1	69853537	OKTVRYAQXUEGCP-SFYZADRCSA-N	157.213	0.283	0	40	ACAB	in-vitro
N[C@H]1C[C@H]1[C@@H]1CCCO1	72208830	NXTPBKOURBYXFN-VQVTYTSYSA-N	127.187	0.513	0	40	ACAB	
CC(C)Oc1cc(C(=O)O)n[nH]1	72209319	OWKRKZBGXXFVER-UHFFFAOYSA-N	170.168	0.895	0	40	ACAB	
CC(=O)N(C)C[C@@H]1CCCNC1	79438051	DCBKFFCSDZBGFA-SECBINFHSA-N	170.256	0.464	0	40	ACAB	
O=Cc1occc1C(=O)O	82410380	JOPTYRBQYCIAFR-UHFFFAOYSA-N	140.094	0.790	0	40	ACAB	in-vitro
CN1CCC(C)(CN)CC1	82839177	KLICKMOJMSMPFD-UHFFFAOYSA-N	142.246	0.677	0	40	ACAB	in-vitro
Cc1cc(CNCCN)c(C)o1	85396633	CIXFHSKMTAMZAN-UHFFFAOYSA-N	168.240	0.945	0	40	ACAB	
O=C(O)[C@@H]1CNCC12CCC2	88117567	AJTKZEFIABHKGM-LURJTMIESA-N	155.197	0.461	0	40	ACAB	
Cc1ccc(OCC(=O)O)c(CO)c1	95094788	COXBEDHTYKNJLX-UHFFFAOYSA-N	196.202	0.951	0	40	ACAB	
CN[C@@H]1CCc2c1cnn2C	95098087	TURIWXOKGPVDNI-SSDOTTSWSA-N	151.213	0.627	0	40	ACAB	
C1C[C@@H]2C[C@@H]1CN2	100018077	GYLMCBOAXJVARF-PHDIDXHHSA-N	97.161	0.758	0	40	ACAB	
CCCCNC(=O)/C=C\C(=O)O	100316824	BEWIWYDBTBVVIA-PLNGDYQASA-N	171.196	0.544	0	40	ACAB	
FC1(F)COC1	104842903	ZIJXRBOWCNYSSG-UHFFFAOYSA-N	94.060	0.652	0	40	ACAB	
OCC(F)(F)Br	113377876	ZAIZJZXPWYLNLE-UHFFFAOYSA-N	160.945	0.966	0	40	ACAB	
CCn1nccc1NN	130967169	VMXCARGISNNMJN-UHFFFAOYSA-N	126.163	0.189	0	40	ACAB	
C1CNC2(COC1)CSC2	306145869	UENCMJSIOZLAOI-UHFFFAOYSA-N	159.254	0.482	0	40	ACAB	
CN(C(=O)C1CCC1)[C@@H]1CC[C@@H]1O	585298485	WBQKECKFRJJPFA-BDAKNGLRSA-N	183.251	0.768	0	40	ACAB	
Cc1cnn(CC2(O)CCOCC2)c1	585298980	XQZKZNMPISWPQP-UHFFFAOYSA-N	196.250	0.733	0	40	ACAB	
N[C@H]1COC[C@@H]1Oc1nccs1	585650512	AQAFFNGBGVLFQT-WDSKDSINSA-N	186.236	0.248	0	40	ACAB	
N[C@@H]1CC(=O)N(C2CCCCC2)C1=O	54903	ATQMVJGUXSTOCZ-MRVPVSSYSA-N	196.250	0.405	0	40	ACAB	
C[C@@H](O)c1n(C)c(Cl)c[n+]1C	532969	OZAADURTHVCJNH-RXMQYKEDSA-N	175.639	0.556	0	40	ACAB	
CN(C)c1nnnn1-c1cccnc1	1387312	ICQRJVRHFHYKKP-UHFFFAOYSA-N	190.210	0.123	0	40	ACAB	
Nc1cccc[n+]1CCC(=O)O	1655497	YWQNWHNPMCFWQA-UHFFFAOYSA-O	167.188	0.031	0	40	ACAB	
CCOC(=O)NCCN(C)C	1697674	IDBNYYFMPBBMPR-UHFFFAOYSA-N	160.217	0.294	0	40	ACAB	
CC(=O)CC(C)(C)S(=O)(=O)O	1702055	CDLJPDXATJWHDX-UHFFFAOYSA-N	180.225	0.632	0	40	ACAB	
C[C@H](O)CC(C)(C)NC(=O)[C@@H](C)O	1712697	WZROOTHWRPLSTR-NKWVEPMBSA-N	189.255	0.033	0	40	ACAB	
COC(=O)/C=C\n1ccc(=O)cc1	1720413	AQPFAQLEOLXMHC-DAXSKMNVSA-N	179.175	0.492	0	40	ACAB	
CCCN(C)CCO	2041889	GVFZJCJJUNBFNM-UHFFFAOYSA-N	117.192	0.321	0	40	ACAB	
N[C@@H](C(=O)O)[C@@H]1CC=CCC1	4204157	PWXCLVASQNMYJV-RNFRBKRXSA-N	155.197	0.755	0	40	ACAB	
O=C(O)COc1ccccc1CO	5064239	KTFBOHKOJFLUKP-UHFFFAOYSA-N	182.175	0.642	0	40	ACAB	
NCCC(=O)NCCc1ccccc1	11755142	GSWICJNVZYUKRT-UHFFFAOYSA-N	192.262	0.694	0	40	ACAB	
C[C@@H](N)CCCN	13516657	UEICEJLUNGARHQ-RXMQYKEDSA-N	102.181	0.073	0	40	ACAB	in-vitro
O=c1c2cccn2c(=O)c2cccn12	15122123	USCZWOZHDDOBHQ-UHFFFAOYSA-N	186.170	0.350	0	40	ACAB	endogenous,in-man
C[C@H]1N=NC(=S)NC1=O	16039605	XDWRDBJEIRLTFD-UWTATZPHSA-N	143.171	0.242	0	40	ACAB	
COC(=O)[C@H]1CCCN1C(=O)OC	19045649	SRFMYIWPQPIVPO-ZCFIWIBFSA-N	187.195	0.390	0	40	ACAB	in-vitro
O=C(NC1CCCC1)[C@H]1CCNC1	19686058	PTNNSRNFBZGSCD-QMMMGPOBSA-N	182.267	0.655	0	40	ACAB	
Nc1cnccc1N1CCOCC1	19763684	QSJJDPGQZUUPSZ-UHFFFAOYSA-N	179.223	0.500	0	40	ACAB	in-vitro
Nc1ccc2c(c1)CC(=O)NC2=O	21994324	VTMMCRDPMMIBGP-UHFFFAOYSA-N	176.175	0.081	0	40	ACAB	
NC[C@H]1CC[C@H]2CCCCN12	24056395	CCGILMSMCXTSOS-RKDXNWHRSA-N	154.257	0.962	0	40	ACAB	
Cc1noc(C(=O)O)c1N	26439082	PGHZTAUDNFUBAU-UHFFFAOYSA-N	142.114	0.263	0	40	ACAB	
C[C@H]1CCN[C@H]1C(=O)O	26506985	CNPSFBUUYIVHAP-CRCLSJGQSA-N	129.159	0.069	0	40	ACAB	in-vitro
O=C(O)[C@H](O)c1cccnc1	34121634	CEJOQRNGUDYAKK-ZCFIWIBFSA-N	153.137	0.200	0	40	ACAB	
NC(=O)[C@@H](N)Cc1ccc(Cl)cc1	34124456	OAEXPYINDLENKI-QMMMGPOBSA-N	198.653	0.695	0	40	ACAB	in-vitro
CCOCCCNC[C@H](C)O	37687822	XBLVAWMAUOPSGH-QMMMGPOBSA-N	161.245	0.383	0	40	ACAB	
CC[C@H](NN)C(C)C	37755118	CEODKGPDYZIRSB-LURJTMIESA-N	116.208	0.884	0	40	ACAB	
CC(C)[C@H](F)[C@H](N)C(=O)O	38433753	SYEUPUMYWNMWKJ-WHFBIAKZSA-N	149.165	0.392	0	40	ACAB	
Cn1cnc2cnc(Cl)cc2c1=O	40448824	DQKOTOCNDNDSCM-UHFFFAOYSA-N	195.609	0.982	0	40	ACAB	
CC(C)NC1(CO)CCNCC1	40695512	UIXASGLQDYPRTR-UHFFFAOYSA-N	172.272	0.099	0	40	ACAB	
O=C1C[C@@H](c2cccnc2)CN1	48981157	MZFLMYXJIGUFBN-MRVPVSSYSA-N	162.192	0.685	0	40	ACAB	in-vitro
Cc1nc(NN)nc2c1CN(C)CC2	49474130	PSRFABJJKDSQNB-UHFFFAOYSA-N	193.254	0.059	0	40	ACAB	
N[C@@H]1CCN(Cc2cnccn2)C1	50243369	XWLBIRJIQNGRKN-MRVPVSSYSA-N	178.239	0.010	0	40	ACAB	
Cc1nc(N)n(C(C)C)n1	54404571	LMWAPOPZFSGKGV-UHFFFAOYSA-N	140.190	0.750	0	40	ACAB	
CC(C)[C@H](N)CCN1CCN(C)CC1	58058348	UWWPPYQSZOUJRM-LLVKDONJSA-N	199.342	0.607	0	40	ACAB	
CCCNC(=O)c1cnn(C)c1C	70187150	MMBNVEOFGKGWGL-UHFFFAOYSA-N	181.239	0.868	0	40	ACAB	
CN1CC[C@@H](C2CCNCC2)C1	71750055	HJSRDORSYFMKLS-SNVBAGLBSA-N	168.284	0.938	0	40	ACAB	
CC(C)[C@H]1NCC[C@@H]1C(=O)O	74342354	VZWUDVKYWXVRFB-NKWVEPMBSA-N	157.213	0.705	0	40	ACAB	in-vitro
CC[C@@H](CN)C(=O)OC	78724895	OITQFQBCFPRRFS-YFKPBYRVSA-N	131.175	0.144	0	40	ACAB	
C[C@@H]1OC(=O)O[C@@H]1C	79896352	LWLOKSXSAUHTJO-ZXZARUISSA-N	116.116	0.930	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCCCS1(=O)=O	83250301	AEIPFFMFODEYLP-RXMQYKEDSA-N	178.209	0.038	0	40	ACAB	in-vitro
CN1C(=O)N[C@@H](CC(=O)O)C12CCC2	96509469	QJXPCKKIXLOKJY-LURJTMIESA-N	198.222	0.407	0	40	ACAB	
O=C(O)C[C@H]1C[C@H]2COC[C@@H](C1)N2	102241299	XHWQDXCNSUIEBL-WHUPJOBBSA-N	185.223	0.228	0	40	ACAB	
N[C@H](Cc1cccc(S)c1)C(=O)O	104498688	HTIRACJYHNKUDG-MRVPVSSYSA-N	197.259	0.930	0	40	ACAB	
C[C@@H]1CN[C@H](C(C)(C)O)C1	575423265	LULSMVODTLODTF-BQBZGAKWSA-N	143.230	0.755	0	40	ACAB	
C[C@H]1C[C@@H](C(=O)O)CCO1	487527	YKGYMBGOLZPBOL-WDSKDSINSA-N	144.170	0.886	0	40	ACAB	biogenic,in-vitro
c1ccc(NC2=NCCN2)nc1	1719683	KQVZRQLMSQZRDL-UHFFFAOYSA-N	162.196	0.453	0	40	ACAB	
CC(=O)c1nnn(C)c1C	6280121	MCIHIVHKYDVHKQ-UHFFFAOYSA-N	139.158	0.326	0	40	ACAB	
CCN(CC)c1nnc(N)s1	7002163	FDHGICGZBBZPSX-UHFFFAOYSA-N	172.257	0.967	0	40	ACAB	
NCC(=O)NCc1ccc(F)cc1	11956676	DSRBWIZISRMLOG-UHFFFAOYSA-N	182.198	0.401	0	40	ACAB	
Cc1nc2ccc(N)cc2c(=O)[nH]1	12463265	TVNZEXKYMVFLFH-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
CCOC(=O)[C@@H](N)C(C)(C)C	13351742	DZYMZVGPERHWSO-ZCFIWIBFSA-N	159.229	0.923	0	40	ACAB	in-vitro
COc1ccccc1NC(=O)C(=O)O	16849642	SZELSBIQGGTLAH-UHFFFAOYSA-N	195.174	0.718	0	40	ACAB	
NCCn1cnnc1C1CC1	18001625	JUYYERAJUGNAKT-UHFFFAOYSA-N	152.201	0.114	0	40	ACAB	in-vitro
C1CN[C@@H]2CNCC[C@@H]2C1	24181041	XOYWYIBCMNHXFE-JGVFFNPUSA-N	140.230	0.348	0	40	ACAB	
O=C(O)c1c[nH]cc1CCO	34016799	RQQCRHRTLOUTBV-UHFFFAOYSA-N	155.153	0.248	0	40	ACAB	in-vitro
NC[C@@H]1CC2CC1[C@H](CN)C2	34027341	OTKFKCIRTBTDKK-QXNPHUFVSA-N	154.257	0.566	0	40	ACAB	
CC(C)(C)n1cc(C=O)nn1	34402268	UMAJZZHMXMIDID-UHFFFAOYSA-N	153.185	0.846	0	40	ACAB	in-vitro
C1CNCCSCCNC1	34762302	ZIPMZUOMEYBSPA-UHFFFAOYSA-N	160.286	0.303	0	40	ACAB	
CCOC(=O)c1nnc(CC)[nH]1	39058746	VZKFAUWNVGUQGI-UHFFFAOYSA-N	169.184	0.544	0	40	ACAB	
CCN1C(=O)CCCC1=O	39279016	RBMFXCRKRCRFAR-UHFFFAOYSA-N	141.170	0.545	0	40	ACAB	in-vitro
CC(C)(C)c1cc(=O)[nH]c(N)n1	40887382	LTKWJTJJGNNDAY-UHFFFAOYSA-N	167.212	0.650	0	40	ACAB	
NCC1CCN(C(=O)C2CCC2)CC1	44512657	BQLJGMOPOVTPLD-UHFFFAOYSA-N	196.294	0.984	0	40	ACAB	
COC[C@H](O)c1cccc(N)c1	47844087	WTTKGMCTZKJJRE-VIFPVBQESA-N	167.208	0.949	0	40	ACAB	in-vitro
C1CN[C@H]2COC[C@@H]2C1	59396894	ZZWFAKPWUUTAEQ-BQBZGAKWSA-N	127.187	0.385	0	40	ACAB	
Cc1cc(C)n(C[C@@H]2CNCCO2)n1	62150959	OGQYGLMJTYQJDL-JTQLQIEISA-N	195.266	0.488	0	40	ACAB	in-vitro
CCNC(=O)c1c(C)nn(C)c1C	70187203	LKUUAHSAKGFBTB-UHFFFAOYSA-N	181.239	0.787	0	40	ACAB	
Cc1cc(CN2CCC[C@H](N)C2)n[nH]1	74245746	RNMILGZZPSQHPY-VIFPVBQESA-N	194.282	0.641	0	40	ACAB	
CCOC(=O)c1[nH]c(=O)sc1C	75224498	PKUGFAGFBNUPOP-UHFFFAOYSA-N	187.220	0.922	0	40	ACAB	
CNC(=O)[C@@]1(C(F)(F)F)CCNC1	82557309	UNDNFQNJBYHTPV-ZCFIWIBFSA-N	196.172	0.274	0	40	ACAB	
Cc1nn(C)c(C)c1N1CCNCC1	82713031	RVIXVGAZPPVRBQ-UHFFFAOYSA-N	194.282	0.447	0	40	ACAB	
COC(=O)[C@H]1CCC2(CCNCC2)O1	95743314	NCSRJGIZUGMRQE-MRVPVSSYSA-N	199.250	0.461	0	40	ACAB	
CC(=O)NCC(=O)OCC(F)(F)F	95948508	NQLDJUIZRSOZSW-UHFFFAOYSA-N	199.128	0.228	0	40	ACAB	
CCn1cc(CN(C)CCN)c(C)n1	96523729	IGWUQYZBIJSQFF-UHFFFAOYSA-N	196.298	0.602	0	40	ACAB	
CC(C)(C)C(=O)CO	100053827	FFNOWYSCJOKVCL-UHFFFAOYSA-N	116.160	0.594	0	40	ACAB	in-vitro
O=C1N[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100405528	NPAUQPZSOILENA-VWDOSNQTSA-N	137.182	0.531	0	40	ACAB	in-vitro
COc1ccc2ncc(C(=O)O)n2n1	107355962	DUMKIBBUGQQMHR-UHFFFAOYSA-N	193.162	0.436	0	40	ACAB	in-vitro
CN(C)Cc1cncc(N)c1	107455293	PJYRTBHVJDCKCQ-UHFFFAOYSA-N	151.213	0.725	0	40	ACAB	
OC[C@@H]1CCO[C@H]1C(F)(F)F	217609373	WWOIRWKNGJBNCS-CRCLSJGQSA-N	170.130	0.946	0	40	ACAB	
COC(=O)CCc1ccncn1	259887773	WBFUHHNTIXPYDM-UHFFFAOYSA-N	166.180	0.582	0	40	ACAB	
C[C@]1(F)C[C@@H](N)C1	306703280	AOYYTLOIJHHVQS-SYDPRGILSA-N	103.140	0.836	0	40	ACAB	
Cn1ncc2c1C[C@H]1CC[C@H]2[C@@H]1N	575425242	RTIOLKDOQKMMKC-BRDIYROLSA-N	177.251	0.797	0	40	ACAB	
CC(=O)Oc1ccc(C(N)=O)cc1	49687	BFASOGCHMDYMBM-UHFFFAOYSA-N	179.175	0.711	0	40	ACAB	
Nc1ncc2nccnc2n1	489612	HYCZDWGCJOEHBO-UHFFFAOYSA-N	147.141	0.002	0	40	ACAB	in-vitro
NC[C@@H](O)COC1CCCCC1	873986	JEFHQYWOLXLTAO-MRVPVSSYSA-N	173.256	0.655	0	40	ACAB	
C=CN1C(=O)CCC1=O	1596359	VOCDJQSAMZARGX-UHFFFAOYSA-N	125.127	0.279	0	40	ACAB	
S=CN1CCN(C=S)CC1	1618837	SDNYJMYWKSXVRL-UHFFFAOYSA-N	174.294	0.518	0	40	ACAB	
CC(C)[C@@H](CC(=O)O)[C@H](N)C(=O)O	1631045	MOPYLICRFHPQOR-VDTYLAMSSA-N	189.211	0.145	0	40	ACAB	
CCOC(=O)[C@H](O)c1ccc[nH]1	1635817	BFGZVSOUHSQURR-SSDOTTSWSA-N	169.180	0.611	0	40	ACAB	
CCOC(=O)c1c[nH]c(CN)c1C	1671397	BKWLCXZZCCKWCT-UHFFFAOYSA-N	182.223	0.959	0	40	ACAB	
C[C@H]1CC[C@@H](C(=O)O)N1	1733832	YNSYWEFVEIFJPZ-WHFBIAKZSA-N	129.159	0.212	0	40	ACAB	in-vitro
CN(C)P1OCCO1	1737332	HVISNWPSAWHOMX-UHFFFAOYSA-N	135.103	0.822	0	40	ACAB	
CCNCC(OCC)OCC	2539957	YSCNYKGRVUVJHA-UHFFFAOYSA-N	161.245	0.995	0	40	ACAB	
O=C(NC1CC1)c1cccnc1	3164679	MOYRFTWDQJDILN-UHFFFAOYSA-N	162.192	0.974	0	40	ACAB	
Fc1ccccc1OCc1nnn[nH]1	4728195	QLQRUZOLCDSVAU-UHFFFAOYSA-N	194.169	0.918	0	40	ACAB	
O=c1[nH]c2ccc([S@@](=O)O)cc2o1	5344590	YDEISWQNLVCZJH-UHFFFAOYSA-N	199.187	0.702	0	40	ACAB	
Sc1cn[nH]n1	12405203	LLCOQBODWBFTDD-UHFFFAOYSA-N	101.134	0.093	0	40	ACAB	in-vitro
O=C(c1ccncc1)N1CCC1	13017852	HKOWSRGSDHNKDL-UHFFFAOYSA-N	162.192	0.928	0	40	ACAB	
CC1CCN(c2ncnc(N)n2)CC1	14291093	WDXAHWXONGGKTN-UHFFFAOYSA-N	193.254	0.690	0	40	ACAB	
O[C@@H]1[C@H](O)[C@@H]2CCCC[C@@H]12	16918629	XFMLLODQZCGFEU-XUTVFYLZSA-N	142.198	0.528	0	40	ACAB	
Nc1cnn(-c2cn[nH]c2)c1	19737401	HNXSDOBNTDWQSA-UHFFFAOYSA-N	149.157	0.178	0	40	ACAB	
Cn1cc(CNCC2CC2)cn1	20074924	BXALEFOFZLKFQX-UHFFFAOYSA-N	165.240	0.920	0	40	ACAB	
COc1ccc(N)nc1C	21982008	WYHJSBYUEPREHU-UHFFFAOYSA-N	138.170	0.981	0	40	ACAB	in-vitro
O=C1NCCN1c1cccnc1	22996780	GLBVHFJJWWZJHD-UHFFFAOYSA-N	163.180	0.611	0	40	ACAB	
COC(=O)c1nnc2ccnn2c1C	38700996	USHQORRYEYSKTG-UHFFFAOYSA-N	192.178	0.219	0	40	ACAB	
Clc1cc(O[C@H]2CCNC2)ncn1	42783006	KBDDSMDOLYHWHD-LURJTMIESA-N	199.641	0.871	0	40	ACAB	in-vitro
CCCc1nc([C@H]2CNCCO2)n[nH]1	43705457	DXQSILJDFCMEOL-SSDOTTSWSA-N	196.254	0.418	0	40	ACAB	in-vitro
N[C@H](C(=O)O)c1ccc[nH]1	59743623	XMDZSQGDOLXEQU-YFKPBYRVSA-N	140.142	0.099	0	40	ACAB	
Cc1cnc(O[C@@H]2CCCNC2)nc1	63049279	QDIRXQGIMCIUIO-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
NCc1ccn(CC(F)F)n1	72209458	YQFHBILBJMFIGM-UHFFFAOYSA-N	161.155	0.607	0	40	ACAB	
O=C(O)CCc1[nH]nc2c1CCNC2	74244800	JVAYRNLVWBHGFT-UHFFFAOYSA-N	195.222	0.073	0	40	ACAB	
CN1CC[C@@H](N(CCO)C2CC2)C1	79406085	ZBKIAJLPTSNQOW-SNVBAGLBSA-N	184.283	0.147	0	40	ACAB	
CN(C1CC1)[C@H]1CCN(CCN)C1	79419036	FQHUDAMSPCCRRJ-JTQLQIEISA-N	183.299	0.114	0	40	ACAB	
O=C1O[C@H](O)c2cc(F)ccc21	82703141	VXQQEZONSJDNGR-QMMMGPOBSA-N	168.123	0.987	0	40	ACAB	
CN[C@H]1CCOC[C@@H]1C	95075867	NJGSBSHBWBRWHE-BQBZGAKWSA-N	129.203	0.631	0	40	ACAB	
CC(C)n1cc(C(=O)CN)cn1	96525741	PZSILRCMKOHUSL-UHFFFAOYSA-N	167.212	0.605	0	40	ACAB	
NC[C@H]1CCc2nccn2C1	98095701	IVWNDDHEYWZOHD-SSDOTTSWSA-N	151.213	0.404	0	40	ACAB	
CN1[C@@H]2CC[C@@H]1CC(O)C2	100002611	CYHOMWAPJJPNMW-RNFRBKRXSA-N	141.214	0.604	0	40	ACAB	biogenic,in-vitro
C[C@H](O)CN1CCC1	108279879	BSMKNOGJFGNFDB-LURJTMIESA-N	115.176	0.073	0	40	ACAB	
CON(C)C(=O)[C@H]1CO[C@@H](C)C1	162165087	ITPFCZLMPHHVBX-NKWVEPMBSA-N	173.212	0.431	0	40	ACAB	
CC(=O)N1C[C@@H]2C[C@@]1(C)CC[C@@H]2O	225797389	GLLBKCIHHHKWOP-LPEHRKFASA-N	183.251	0.768	0	40	ACAB	
C[C@]1(O)CCN(c2cncc(N)c2)C1	235779879	UPKNHDKTYRJPMV-JTQLQIEISA-N	193.250	0.625	0	40	ACAB	
CO[C@H]1[C@H]2CCC[C@@H]2N[C@H]1C(=O)O	245204907	JDFKNYRBBHGRDI-HSNKUXOKSA-N	185.223	0.227	0	40	ACAB	
Cc1nccnc1O[C@H]1CCNC1=O	585650536	BAKGDGULLIPAPA-ZETCQYMHSA-N	193.206	0.052	0	40	ACAB	
O=c1oc2ccccc2c(=O)n1O	1592083	PVEQZIQAQALJSB-UHFFFAOYSA-N	179.131	0.192	0	40	ACAB	
CC[C@@H](O)[C@@H]1CCCCN1	1692999	VCCAAURNBULZRR-JGVFFNPUSA-N	143.230	0.899	0	40	ACAB	in-vitro
NC(=O)[C@@]12CC=C[C@@H](CCC1)C2=O	1709083	PBXQOCQDNXTTQE-XVKPBYJWSA-N	179.219	0.787	0	40	ACAB	
CCOC(=O)O[C@@H](C)C(=O)OC	2041790	QTFNQMFEHUAHPP-YFKPBYRVSA-N	176.168	0.721	0	40	ACAB	
COC[C@@H]1CC[C@@H](COC)N1	2557987	HDXYTIYVVNJFLU-YUMQZZPRSA-N	159.229	0.400	0	40	ACAB	
[O-][n+]1onc2c1CCCC2	5134054	QGKVXABSCOHTLN-UHFFFAOYSA-N	140.142	0.187	0	40	ACAB	
C1=C[C@H]2C[C@@H]1CN2	5157140	KPFWYFYRULFDQP-RITPCOANSA-N	95.145	0.534	0	40	ACAB	
Cc1nn2cnnc2c(O)c1Cl	16249301	PXDUYGFGEAAYNT-UHFFFAOYSA-N	184.586	0.792	0	40	ACAB	
CCNC[C@H]1COCCO1	19737062	CLHCIYHDEXJKHF-ZETCQYMHSA-N	145.202	0.011	0	40	ACAB	
CCCNC(=O)N[C@H]1CCCNC1	20256842	ZMJZAMLUWRJLAI-QMMMGPOBSA-N	185.271	0.448	0	40	ACAB	
COc1c(CN)c(C)nn1C	20469924	KPSCRVKNEQXWFI-UHFFFAOYSA-N	155.201	0.196	0	40	ACAB	in-vitro
CC(C)[C@@](C)(O)CN	35278972	RRBXHIYJTGFUDF-LURJTMIESA-N	117.192	0.352	0	40	ACAB	in-vitro
COCCCCCN	37754189	DMRHQYSRQGGRCK-UHFFFAOYSA-N	117.192	0.762	0	40	ACAB	in-vitro
CN(CCC(=O)O)c1ccncc1	37932602	VMRJOYCQTCCSEC-UHFFFAOYSA-N	180.207	0.993	0	40	ACAB	in-vitro
CCN[C@H](CO)c1cnn(C)c1	38120425	VIJACUOTNFLMQA-MRVPVSSYSA-N	169.228	0.063	0	40	ACAB	
Cc1ccn2cc(CCN)nc2n1	38549150	CTKCSGSIDHGFMU-UHFFFAOYSA-N	176.223	0.539	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H]1CO	39087504	HVAGTCIDQYNDNN-NTSWFWBYSA-N	144.170	0.178	0	40	ACAB	
CC1(C)COCCN1CCN	42461239	UMUSYFTZUULERM-UHFFFAOYSA-N	158.245	0.056	0	40	ACAB	in-vitro
CCc1cc[nH]c(=O)c1	44119451	XNPOEWPFEMDQDF-UHFFFAOYSA-N	123.155	0.937	0	40	ACAB	
CCC[C@H](C)CS(N)(=O)=O	50350542	KUPZDLNZQVUSOE-LURJTMIESA-N	165.258	0.711	0	40	ACAB	in-vitro
Fc1ccc(O[C@H]2CCNC2)nc1	51868666	FJHCMUSECGDXSZ-QMMMGPOBSA-N	182.198	0.961	0	40	ACAB	
O=C(O)c1cc2c(cc1O)OCCO2	65742830	IKCKXQPXYWBQSB-UHFFFAOYSA-N	196.158	0.862	0	40	ACAB	in-vitro
N[C@@H]1CCCN(C2CCC2)C1	68954779	OGSPMLPOTYMZBP-MRVPVSSYSA-N	154.257	0.962	0	40	ACAB	
CCC[C@@H](C)NC(=O)COC	70224931	IAOFZQSOBJEFTI-SSDOTTSWSA-N	159.229	0.938	0	40	ACAB	
O=C(NC1CC1)c1cnsn1	70227078	IMZDVFQZJSGYFW-UHFFFAOYSA-N	169.209	0.430	0	40	ACAB	
NCC[C@H](CCO)C(F)(F)F	72207361	MXQHNVRDDZGFCO-RXMQYKEDSA-N	171.162	0.896	0	40	ACAB	
CNC(=O)[C@H](NC)c1cccs1	72417701	OWUVWSSWEIGDHQ-SSDOTTSWSA-N	184.264	0.755	0	40	ACAB	
CC(C)[C@H]1NCC[C@H]1C(=O)O	75421782	VZWUDVKYWXVRFB-RNFRBKRXSA-N	157.213	0.705	0	40	ACAB	in-vitro
C[C@@H]1C[C@](C)(N)CCO1	76572331	BQTOQUPSHAAGQU-RNFRBKRXSA-N	129.203	0.903	0	40	ACAB	
O=C(CNC1CC1)c1cnccn1	79438477	PLHJKMJUWCQIAS-UHFFFAOYSA-N	177.207	0.411	0	40	ACAB	
CCc1nc(N)c(C)c(=O)[nH]1	82450705	PRUDBCXBHDOHTM-UHFFFAOYSA-N	153.185	0.223	0	40	ACAB	
CNC1(CCO)CCOCC1	83616974	DSYVUMZGGJGAQQ-UHFFFAOYSA-N	159.229	0.137	0	40	ACAB	
Cc1c(CNCCN(C)C)cnn1C	86551849	FKZGHQISKLANQN-UHFFFAOYSA-N	196.298	0.380	0	40	ACAB	
Cc1cc2n(n1)C(=O)CC(=O)N2	100460290	PPOAIFZITAMTFV-UHFFFAOYSA-N	165.152	0.174	0	40	ACAB	
O[C@H]1CCC12CC2	196358983	RUZFXXZSPJQNDV-YFKPBYRVSA-N	98.145	0.921	0	40	ACAB	
NCC1(O)CCC(F)(F)CC1	215643461	IDKMZTVFJQPUIC-UHFFFAOYSA-N	165.183	0.886	0	40	ACAB	
CCn1ncc2c1CC[C@@H](O)C2	219395881	OBWBDSBXVWIWNA-MRVPVSSYSA-N	166.224	0.753	0	40	ACAB	
O=C(O)c1nnc2c(O)cccn12	257810246	AHXHHQNFVHUQSJ-UHFFFAOYSA-N	179.135	0.133	0	40	ACAB	
NC(=O)CC(=O)c1ccccc1	139498	RTLKJCSGNBYCKJ-UHFFFAOYSA-N	163.176	0.745	0	40	ACAB	
CC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)O2	407358	GBVNYFRWPFCGSF-VHSXEESVSA-N	197.234	0.594	0	40	ACAB	in-vitro
O=C(O)c1cccc(O)c1C(=O)O	1640901	MNUOZFHYBCRUOD-UHFFFAOYSA-N	182.131	0.789	0	40	ACAB	in-vitro
O=Cc1ccc(N2CCNCC2)s1	3346495	HWRCNHFGKABYGW-UHFFFAOYSA-N	196.275	0.970	0	40	ACAB	
CCn1c(=O)[nH]c2ccccc2c1=N	3851038	RZSVKQJFNRSOPD-UHFFFAOYSA-N	189.218	0.829	0	40	ACAB	
Cc1nc(N)nc2[nH]cnc12	5765032	AFWWNHLDHNSVSD-UHFFFAOYSA-N	149.157	0.244	0	40	ACAB	
CC(=O)[C@H](C)C(=O)O	6020022	GCXJINGJZAOJHR-VKHMYHEASA-N	116.116	0.296	0	40	ACAB	endogenous,in-man
OCC1(c2cccnc2)OCCO1	13208348	HITIBZBAAGALCE-UHFFFAOYSA-N	181.191	0.274	0	40	ACAB	
CC(C)(C)OCCOCCO	16322953	GICQWELXXKHZIN-UHFFFAOYSA-N	162.229	0.810	0	40	ACAB	
CCOc1nc2nonc2nc1NO	16688049	UZWNUGBRMFFUMQ-UHFFFAOYSA-N	197.154	0.213	0	40	ACAB	
c1cc(CN2CCNCC2)no1	19362177	VJMTXOUUYNPWLF-UHFFFAOYSA-N	167.212	0.080	0	40	ACAB	in-vitro
O=NN1CCCCC[C@@H]1C(=O)O	31670221	LORAZKFJUAJFNJ-ZCFIWIBFSA-N	172.184	0.997	0	40	ACAB	
CCOC(=O)N1CC[C@@]2(CCNC2)C1	33426568	XTKLRALDNRTFCM-SNVBAGLBSA-N	198.266	0.828	0	40	ACAB	
Cn1cnc2c1CC[C@H](C(=O)O)C2	34449453	JUDQSGUUCROTSW-LURJTMIESA-N	180.207	0.610	0	40	ACAB	
C[C@H]1CC(O)C[C@@H](C)N1C	38522670	RNYCGIOXRWNPLF-DHBOJHSNSA-N	143.230	0.850	0	40	ACAB	
CN1CCC[C@@H]1CCCO	39193215	VJMMRHHALGZANP-MRVPVSSYSA-N	143.230	0.853	0	40	ACAB	
CNc1ncnc2c(C)n[nH]c12	41527945	SUUWWTXOJILAMU-UHFFFAOYSA-N	163.184	0.703	0	40	ACAB	
O=C(O[C@H]1CCCNC1)C1CC1	42769165	KLXSBCFKBWGZKO-QMMMGPOBSA-N	169.224	0.692	0	40	ACAB	
N=C(N)CCCCN1CCOCC1	49579624	RBNQNCKKZRJAJK-UHFFFAOYSA-N	185.271	0.425	0	40	ACAB	
Fc1ccc(O[C@@H]2CCNC2)nc1	51868663	FJHCMUSECGDXSZ-MRVPVSSYSA-N	182.198	0.961	0	40	ACAB	
CC(C)N(C)C[C@@H]1CCNC1	51889381	ZVIZQLMNGBYKLI-SECBINFHSA-N	156.273	0.936	0	40	ACAB	
C[C@H]1CC[C@H]1N	59379240	YYMQZXMSPLVJJN-CRCLSJGQSA-N	85.150	0.744	0	40	ACAB	in-vitro
NCc1ccns1	62730829	BEICBCXOTXQFLH-UHFFFAOYSA-N	114.173	0.602	0	40	ACAB	
NC(=O)c1ccc2c(c1)COC2	70162299	ZFYCTASOLWEMCR-UHFFFAOYSA-N	163.176	0.816	0	40	ACAB	
CCCc1cc(CO)nn1C	72226157	GUCWFPREWSEAGA-UHFFFAOYSA-N	154.213	0.865	0	40	ACAB	
NCc1ccnc(C(F)(F)F)n1	74307802	RYJSFRKTTKQWOY-UHFFFAOYSA-N	177.129	0.954	0	40	ACAB	
CO[C@@H]1CCCN(CCN)C1	79391979	YLFKHSSCRULOOM-MRVPVSSYSA-N	158.245	0.056	0	40	ACAB	
FCCNC1CC1	87774532	RWNLPDFXOQQNOW-UHFFFAOYSA-N	103.140	0.708	0	40	ACAB	
NC1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2	100247739	HMPCLMSUNVOZLH-GQDYVDLUSA-N	167.252	0.885	0	40	ACAB	
C[C@H](O)c1ncccc1N	103191756	ICOLWMCUJDUGFP-YFKPBYRVSA-N	138.170	0.717	0	40	ACAB	
O=C1N[C@@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@@H]12	104286061	PXVPYHYSHODJCI-JCFLJZJNSA-N	161.204	0.553	0	40	ACAB	
NC[C@@]1(O)CCc2cc(F)ccc21	107413011	XDGGHCFIHUIYGR-JTQLQIEISA-N	181.210	0.918	0	40	ACAB	
C[C@H](O)[C@]1(CN)C[C@@H]1C	110767008	DKSJVOCBDQPCEE-ACZMJKKPSA-N	129.203	0.352	0	40	ACAB	
COC(=O)[C@@H]1CCN[C@H](C)[C@@H]1C	142760427	FNIZSZIOMCNXAV-XLPZGREQSA-N	171.240	0.794	0	40	ACAB	
O=C1C[C@H](c2cccc(O)c2)CN1	149127008	DOSDNEYPPVONJR-QMMMGPOBSA-N	177.203	0.996	0	40	ACAB	
COC(=O)[C@@H]1CCc2oncc2C1	215359702	CTMIIYPMKOJMDN-ZCFIWIBFSA-N	181.191	0.953	0	40	ACAB	
O=C([C@H]1CCCNC1)[C@H]1CCCOC1	225393004	LWDNPYURYLCSDU-UWVGGRQHSA-N	197.278	0.982	0	40	ACAB	
CC(C)(CCO)NC1CSC1	307639123	ZMFSCARZCYRXQD-UHFFFAOYSA-N	175.297	0.852	0	40	ACAB	
CCOC(=O)C1=C(C)N[C](N)S1	390825641	JOYLDXFUTQLVNR-UHFFFAOYSA-N	187.244	0.523	0	40	ACAB	
CCn1nnnc1-c1ccncc1O	685938594	WWIMOCKNOSUQEV-UHFFFAOYSA-N	191.194	0.461	0	40	ACAB	
O[C@@H]1CCCN(c2ncncc2F)C1	952964673	LSYYANZFQBKIDV-SSDOTTSWSA-N	197.213	0.577	0	40	ACAB	
COc1ccccc1CNC(N)=O	1403447	BKNUTQQQAPBRAR-UHFFFAOYSA-N	180.207	0.864	0	40	ACAB	in-vitro
CC[C@@H]([C@H](N)C(=O)O)C(F)(F)F	1578607	JEKWFJBBRBTZMQ-IMJSIDKUSA-N	185.145	0.987	0	40	ACAB	
CS[C@@H](C)CS(=O)(=O)O	1596065	YGWFLVVSKQEPSF-BYPYZUCNSA-N	170.255	0.626	0	40	ACAB	
CCc1cccc[n+]1N	1680217	RJAAIVBMZIEKJG-UHFFFAOYSA-N	123.179	0.250	0	40	ACAB	
CCCCN(C[C@H](C)O)C[C@@H](C)O	16638706	UMXUEZVHHYJJQP-AOOOYVTPSA-N	189.299	0.850	0	40	ACAB	
CCNCCCNC(C)C	19736980	RZJOWYYRVMKCDF-UHFFFAOYSA-N	144.262	0.984	0	40	ACAB	
Cn1ncc2c1CCC[C@@H]2N	20282825	QDECMLXPLVRYBO-ZETCQYMHSA-N	151.213	0.756	0	40	ACAB	in-vitro
Cc1cc(-c2nnc(S)n2N)no1	26548088	SYRIMJLVRNIYBL-UHFFFAOYSA-N	197.223	0.244	0	40	ACAB	
CC[C@H](C)NC(=O)c1ccnn1C	28576854	RGGFIROVNXINIF-ZETCQYMHSA-N	181.239	0.948	0	40	ACAB	
O=C(O)Cc1cccc(=O)[nH]1	28580542	XYUVVIUAAGZNJS-UHFFFAOYSA-N	153.137	0.002	0	40	ACAB	
NCCCCN1CCC[C@H](O)C1	36128424	BAOWBVUPIXLQSZ-VIFPVBQESA-N	172.272	0.182	0	40	ACAB	
NC1=NC(=O)[C@@H](c2ccccc2)N1	39136863	MVGIWZSDTZCPMJ-SSDOTTSWSA-N	175.191	0.172	0	40	ACAB	in-vitro
O[C@H]1CCCN(c2cnccn2)C1	40412297	UIZANPSGIGOEEI-QMMMGPOBSA-N	179.223	0.438	0	40	ACAB	
COC(=O)c1ccc(CO)[nH]1	40537986	DHDONCFFVGHCET-UHFFFAOYSA-N	155.153	0.294	0	40	ACAB	in-vitro
c1cc(NC2CCNCC2)ncn1	40863461	YEHOJHBOXFZFCW-UHFFFAOYSA-N	178.239	0.641	0	40	ACAB	
CC[C@H](N)CCOC	42436468	CDILNRQXLHFPSL-LURJTMIESA-N	117.192	0.760	0	40	ACAB	in-vitro
C[C@@H](O)CCCN(C)C	45619209	RMZCZIIPRKFFPZ-SSDOTTSWSA-N	131.219	0.709	0	40	ACAB	in-vitro
COCC(=O)NCc1ccccn1	70223001	IAHQTOUPOSYOIZ-UHFFFAOYSA-N	180.207	0.344	0	40	ACAB	
C[C@@H](N)c1cc(O)ccc1CO	71614719	QPJQCDIYLLXZGG-ZCFIWIBFSA-N	167.208	0.904	0	40	ACAB	
Nc1ccc([C@@H]2CCCN2C=O)cn1	72212349	GWULEBKEZNFDEO-VIFPVBQESA-N	191.234	0.957	0	40	ACAB	
C[C@@](O)(C(=N)N)c1ccccc1	75855849	ZVYWQFCGNWHABY-VIFPVBQESA-N	164.208	0.830	0	40	ACAB	in-vitro
CC[C@@H](N)C(OC)OC	78724274	GFUOIQFPJDKRCI-RXMQYKEDSA-N	133.191	0.343	0	40	ACAB	in-vitro
CN(C1CC1)[C@@H]1CCCN(CCN)C1	79419050	KOOXNBUWLRJRQB-LLVKDONJSA-N	197.326	0.504	0	40	ACAB	
CS(=O)(=O)[C@@H]1CCC[C@@H](O)C1	82163161	QXLWUYPXQYJLNB-RNFRBKRXSA-N	178.253	0.335	0	40	ACAB	in-vitro
CNCc1nc2cnccc2n1C	84132298	OEUVECBJPRWMGN-UHFFFAOYSA-N	176.223	0.688	0	40	ACAB	
O=C1CNC[C@H](c2ccccc2)N1	84444360	DEMXBGQFDLAWPO-SECBINFHSA-N	176.219	0.447	0	40	ACAB	
CCOC(=O)c1ccnc(N)n1	90470854	CPCALRCXLGUQIL-UHFFFAOYSA-N	167.168	0.236	0	40	ACAB	
CC(C)(C)[C@@H](CO)C(=O)O	95883508	NOXMGVWXKGFZHA-YFKPBYRVSA-N	146.186	0.726	0	40	ACAB	in-vitro
O=C1[C@H]2C=C[C@H]1C[C@H]2C(=O)O	100094439	PDOOJMWVHLSMOZ-HCWXCVPCSA-N	152.149	0.462	0	40	ACAB	in-vitro
O=C(O)[C@H]1N[C@H]2C[C@H]1CC2(F)F	100450917	HBDPQHBRGWKVTH-YUPRTTJUSA-N	177.150	0.457	0	40	ACAB	
C1=CCN([C@@H]2CCNC2)C1	100643900	FYCKEVJFNSIBQD-MRVPVSSYSA-N	138.214	0.220	0	40	ACAB	in-vitro
OC1C2[C@H]3C4C5[C@H]2[C@@H]5C1[C@@H]43	101048231	OBPQREKYKZQVQV-DBSWLROSSA-N	134.178	0.345	0	40	ACAB	
COc1ccc([C@@H](C)NN)cc1O	104565755	STAYETUVOCPUQY-ZCFIWIBFSA-N	182.223	0.925	0	40	ACAB	
COC(=O)[C@]1(N)CC[C@H]2C[C@@H]21	107398867	UMOYVVKVRYLMFC-HAFWLYHUSA-N	155.197	0.287	0	40	ACAB	
CCOC(=O)c1ccc2ncnn2c1	201460276	ZEEFFBJYFZGJMR-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	
COCC[C@](C)(O)CNC(=O)OC	231683534	YBFHAOPYRADOPO-QMMMGPOBSA-N	191.227	0.130	0	40	ACAB	
COCCN1C[C@H](O)C[C@H]1C	252516425	SKSGRCRZAICPBH-HTQZYQBOSA-N	159.229	0.088	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@H]2C[C@@H]21	257977562	JGYRIFWRPBYDKB-PBXRRBTRSA-N	141.170	0.069	0	40	ACAB	
Cc1cc(N[C@@H]2CC[C@H]2O)ncn1	307107056	FHHRWGAERAHVRR-HTQZYQBOSA-N	179.223	0.720	0	40	ACAB	
CSC1CC(O)C1	307230280	KOFROXSEJKSZDG-UHFFFAOYSA-N	118.201	0.873	0	40	ACAB	in-vitro
O=C(O)[C@]1(O)CC12CCC2	307544807	ILOWHBFERLRQDO-SSDOTTSWSA-N	142.154	0.376	0	40	ACAB	
Cn1nc(N)cc1Cn1cccn1	408717318	YJJMGVYYVHJSPV-UHFFFAOYSA-N	177.211	0.247	0	40	ACAB	
Cn1nc(C2CC=CC2)n(C)c1=O	585652200	XSKABQCVERTZLV-UHFFFAOYSA-N	179.223	0.552	0	40	ACAB	
CC1(C)[C@H](CC(=O)O)C[C@H]1N	1747454	RMKJBBVOFCLYBL-NTSWFWBYSA-N	157.213	0.835	0	40	ACAB	
CC(C)C(=O)NC(N)=S	5452614	QDAGIMDDJUTAFV-UHFFFAOYSA-N	146.215	0.002	0	40	ACAB	
CC(C)N1C[C@@H](C)C(=O)NC1=S	6266158	BQRHPWZILBKWFY-ZCFIWIBFSA-N	186.280	0.748	0	40	ACAB	
NCc1nnc(C2CC2)o1	11585588	DNVNVWZQZDEHMD-UHFFFAOYSA-N	139.158	0.406	0	40	ACAB	in-vitro
CC[C@@](C)(OC)C(=O)O	14488948	ILPPBAVVZSUKHB-ZCFIWIBFSA-N	132.159	0.886	0	40	ACAB	in-vitro
NC[C@H]1C(=O)Nc2ccccc21	14808475	RPCWYJTZFRGQFH-SSDOTTSWSA-N	162.192	0.681	0	40	ACAB	in-vitro
N[C@H]1CCc2cncn2C1	18554742	IRSOKACBCIJZAV-LURJTMIESA-N	137.186	0.157	0	40	ACAB	in-vitro
O=c1ccnc(C2CC2)[nH]1	18887659	HADXIKCWXJVQEO-UHFFFAOYSA-N	136.154	0.647	0	40	ACAB	in-vitro
OCCc1cc([C@@H]2CCCNC2)n[nH]1	19686216	YABRAFXKGPUOMC-MRVPVSSYSA-N	195.266	0.412	0	40	ACAB	
COC(=O)c1cnn([C@@H](C)C(=O)O)c1	20314349	MUJQGKGGEBRBOD-YFKPBYRVSA-N	198.178	0.315	0	40	ACAB	
Nc1nncc(C(F)(F)F)n1	21994014	RMMXULAVPASGOF-UHFFFAOYSA-N	164.090	0.473	0	40	ACAB	in-vitro
CCCC(O)(CC(=O)O)CC(=O)O	27654001	GGAWXSMRRDXBKS-UHFFFAOYSA-N	190.195	0.467	0	40	ACAB	
COC(=O)CCNCC(C)C	36379452	QLXUBTFTMFEBAD-UHFFFAOYSA-N	159.229	0.795	0	40	ACAB	in-vitro
CC(=O)Nc1ncc(C=O)s1	36466469	KZLHASJXPLGUOE-UHFFFAOYSA-N	170.193	0.914	0	40	ACAB	
FC(F)CNCCN1CCOCC1	37755794	UCBDLUXNBMRCPK-UHFFFAOYSA-N	194.225	0.173	0	40	ACAB	
N[C@@H]1CCC[C@H]1N1CCC(O)CC1	40431186	YLYKJTJBPJRUIL-NXEZZACHSA-N	184.283	0.323	0	40	ACAB	
C[C@H](N)[C@H](O)C(C)(C)C	43297050	ATYMCZHXTLXHNA-WDSKDSINSA-N	131.219	0.741	0	40	ACAB	
O=C(O)CCc1nnc2n1CCC2	61448368	KUUYPFCGHXQZGA-UHFFFAOYSA-N	181.195	0.242	0	40	ACAB	
Cc1cnn([C@@H](C)C(N)=O)c1	61679557	OBQVWMOUOSWTDN-LURJTMIESA-N	153.185	0.238	0	40	ACAB	
Cc1nnc(CN2CCOCC2)o1	62639312	ZBAOLPQYOWKMJO-UHFFFAOYSA-N	183.211	0.210	0	40	ACAB	
O=C(O)C[C@@H]1CCCS(=O)(=O)C1	68939361	ZBQZHPMNUYMXKR-LURJTMIESA-N	192.236	0.286	0	40	ACAB	in-vitro
CC(C)(N)c1nc(=O)c2c([nH]1)CCC2	70948628	GSSBKBOJCXNPKA-UHFFFAOYSA-N	193.250	0.452	0	40	ACAB	
CCN(CC)C(C)(C)[C@H](CN)CO	72210349	OLAHKPYSZSLQJB-SECBINFHSA-N	188.315	0.674	0	40	ACAB	
O=C(O)Cc1cccc2nccn12	80442953	ZIIHHHLFEMQMOK-UHFFFAOYSA-N	176.175	0.961	0	40	ACAB	in-vitro
Cn1cc2c(n1)CC[C@H]2N	82410766	NCHFHZHWSQSTHT-ZCFIWIBFSA-N	137.186	0.366	0	40	ACAB	
Cc1nccc(N2CC(C)(O)C2)n1	84355595	UIDLBWOKACDAGB-UHFFFAOYSA-N	179.223	0.356	0	40	ACAB	
NC(=O)c1ccc(F)s1	95098498	WDRGKUSGTRSWCD-UHFFFAOYSA-N	145.158	0.986	0	40	ACAB	
COC(=O)[C@H]1[C@H]2OCC[C@@H]21	100237631	GXZWDGVVQCYWMR-PBXRRBTRSA-N	142.154	0.194	0	40	ACAB	
CCCN1CCS(=O)(=O)CC1	113261448	SZXQWBOAKLQLLG-UHFFFAOYSA-N	177.269	0.127	0	40	ACAB	
N[C@H](Cn1nccn1)c1ccccc1	169726491	CGCWCRNBCRTHOY-SNVBAGLBSA-N	188.234	0.978	0	40	ACAB	
NC(=O)[C@@H]1[C@@H]2CC[C@@H]1CC2=O	216121841	WIDBCEHXNVPFNW-XAHCXIQSSA-N	153.181	0.087	0	40	ACAB	
N[C@@H]1CC[C@@H]2C[C@@H]3CCCN2[C@@H]31	225801523	RBUXTMJYUYFALP-JLIMGVALSA-N	166.268	0.960	0	40	ACAB	
O=Cc1ncnc2cnccc12	238684743	UUDBHMJLHHNDPW-UHFFFAOYSA-N	159.148	0.837	0	40	ACAB	
Nc1cnn(CF)c1	256053531	RUUSERSQTSBSIF-UHFFFAOYSA-N	115.111	0.392	0	40	ACAB	
N[C@H]1C[C@@H](CF)C1	606301348	JTADMUVGLNJBPY-SYDPRGILSA-N	103.140	0.693	0	40	ACAB	
O[C@H]1C[C@@H](CF)C1	616569443	SOVULJRLJUMRNC-SYDPRGILSA-N	104.124	0.727	0	40	ACAB	
CP(C)(=O)c1c[nH]ccc1=N	1772716911	GPVLIVDTHUDKHC-UHFFFAOYSA-N	170.152	0.742	0	40	ACAB	
Cc1cc(=O)n2nc(N)sc2n1	81474	BUKDQMJGUPDVST-UHFFFAOYSA-N	182.208	0.042	0	40	ACAB	
C[C@H]1CC(O)(C(=O)O)C[C@@H](C)N1C	105167	KIIIHZXVQXRPEX-AVSFMBPQSA-N	187.239	0.305	0	40	ACAB	
O=C1OCc2ccccc2[C@H]1O	1698218	DCLANZFOLYMUPC-MRVPVSSYSA-N	164.160	0.777	0	40	ACAB	
CC[C@H](O)CN(C)C	2042251	ZABFSYBSTIHNAE-LURJTMIESA-N	117.192	0.319	0	40	ACAB	in-vitro
C[C@@]1(O)C[C@H]2C[C@@H]1C[C@@H]2O	3120709	KCMGOCZMLWRHIJ-OOJXKGFFSA-N	142.198	0.528	0	40	ACAB	
CC1(C)CN(O)CCN1O	4325649	LZYNOFPEHTXCTK-UHFFFAOYSA-N	146.190	0.161	0	40	ACAB	
OCCNc1ccc2nonc2c1	5027535	ZSYZRNBDTIWGPK-UHFFFAOYSA-N	179.179	0.627	0	40	ACAB	
NC[C@@H](O)c1ccccc1O	6095426	NAMWREVXAKBGFY-MRVPVSSYSA-N	153.181	0.384	0	40	ACAB	in-vitro
CCC12CNCC(CC)(CNC1)C2=O	13655473	RBFBTDVSTGPANP-UHFFFAOYSA-N	196.294	0.555	0	40	ACAB	
O=c1nc(-c2ccccc2)[nH]nc1O	14983463	PNLKOKIOHYQUTG-UHFFFAOYSA-N	189.174	0.538	0	40	ACAB	
O=C(O)[C@]12CC[C@H](CN1)C2	20284283	HKUIKOCWQUWKQK-CAHLUQPWSA-N	141.170	0.213	0	40	ACAB	
NC[C@H](CO)c1ccccc1	26899090	DIVZNCUPEGZSEI-SECBINFHSA-N	151.209	0.721	0	40	ACAB	
O=C(O)COC(=O)c1ccccc1O	34027513	GQVKGLQUCGOSFR-UHFFFAOYSA-N	196.158	0.634	0	40	ACAB	
N[C@@H](Cc1ccccc1)[C@@H](O)CF	34091697	JUINQVUTGQDCGQ-UWVGGRQHSA-N	183.226	0.887	0	40	ACAB	
OC[C@@H]1CC[C@@H](O)C1	34206595	ZBAXTIFHKIGLEJ-PHDIDXHHSA-N	116.160	0.140	0	40	ACAB	in-vitro
Oc1nncn2nc(C3CC3)cc12	36612326	AGMUKKMIMFVGRU-UHFFFAOYSA-N	176.179	0.707	0	40	ACAB	
CNC[C@H]1C[C@@H]1C	36947802	VMVQWPJUETYXCM-NTSWFWBYSA-N	99.177	0.862	0	40	ACAB	
NNc1ccccc1C(N)=O	37737479	HXPVKEBYGUEXSU-UHFFFAOYSA-N	151.169	0.071	0	40	ACAB	
Cc1cnc2n1C[C@@H](C(=O)O)C2	39082337	UEWLOCPAGWIVCF-LURJTMIESA-N	166.180	0.448	0	40	ACAB	
CCOC(=O)c1nsc(=O)o1	39212760	DALSSTCLLLLFJN-UHFFFAOYSA-N	175.165	0.273	0	40	ACAB	in-vitro
C[C@@H]1CC[C@@H](O)CO1	39260219	IVUMRULTPACMCY-PHDIDXHHSA-N	116.160	0.546	0	40	ACAB	
CC1(C)OC(=O)C(F)(F)C(=O)O1	39326166	LOCAYNGHRZTWIG-UHFFFAOYSA-N	180.106	0.458	0	40	ACAB	
c1cc(CNCc2cc[nH]n2)n[nH]1	41015117	YLBMULIIVQQLMY-UHFFFAOYSA-N	177.211	0.423	0	40	ACAB	
CN1CCc2nnc(O)cc2C1	54930836	XRSRKTVGUKPJMS-UHFFFAOYSA-N	165.196	0.170	0	40	ACAB	
Cc1ccc2c(=O)oc(=O)[nH]c2n1	66323244	JMJHWILLNILULW-UHFFFAOYSA-N	178.147	0.185	0	40	ACAB	
CS[C@H](CO)[C@@H](C)N	68576997	HPAAJQUKBGIDMA-RFZPGFLSSA-N	135.232	0.058	0	40	ACAB	in-vitro
OC[C@@H]1CCSC1	69985696	IJZYALNIAFIXNC-YFKPBYRVSA-N	118.201	0.732	0	40	ACAB	in-vitro
Cc1nn([C@H]2CCOC2)cc1C(=O)O	70706496	IDIIPFGIBWQHHX-ZETCQYMHSA-N	196.206	0.851	0	40	ACAB	
Nc1ccc([C@@H](O)C(=O)O)cc1	76163305	YJGSMLNQLMZMJD-SSDOTTSWSA-N	167.164	0.387	0	40	ACAB	
Nc1cnn(C2CCCC2)n1	82407621	URWWBZLXUFUHOF-UHFFFAOYSA-N	152.201	0.975	0	40	ACAB	
CC(C)n1cc(C(=O)O)c(N)n1	95836865	AXBAMCDNJRJHEF-UHFFFAOYSA-N	169.184	0.744	0	40	ACAB	
OCCNC[C@H]1C[C@H]2C=C[C@H]1C2	100837046	VVQJETZGBWTNJT-LPEHRKFASA-N	167.252	0.781	0	40	ACAB	
COC(=O)C12C3[C@@H]4C5CC([C@@H]41)[C@@H]2[C@@H]53	100939015	VZNFAXUDGDVVBT-OQBLVHSUSA-N	176.215	0.917	0	40	ACAB	
CC(C)(C)OC(=O)NCO	104709132	WVBAFRIVZUVHNY-UHFFFAOYSA-N	147.174	0.461	0	40	ACAB	
CO[C@@H]1CC[C@@H]1CN	146347929	WPSNXSHPRYDAHQ-PHDIDXHHSA-N	115.176	0.370	0	40	ACAB	
COC(=O)c1cccc(N(C)C)n1	149848896	CLSMNRHKACVIAZ-UHFFFAOYSA-N	180.207	0.934	0	40	ACAB	
CB(O)OC(C)(C)C(C)(C)O	198298361	KUUBVJVUMNXBBS-UHFFFAOYSA-N	160.022	0.663	0	40	ACAB	
COCCn1c(C)ccc1CN	223746392	FMWRTMCYZJEJPO-UHFFFAOYSA-N	168.240	0.902	0	40	ACAB	
N[C@@H]1C[C@H]2C[C@H]1[C@H](C(=O)O)C2	225505124	FDKRNUDLJGQKFB-VWDOSNQTSA-N	155.197	0.444	0	40	ACAB	
CN(C(=O)C1CC1)[C@@H]1CC[C@@H]1O	585298474	VTXFZMYAQYADRE-SFYZADRCSA-N	169.224	0.378	0	40	ACAB	
CC[C@@H](O)[C@H](C)O	3172327	XLMFDCKSFJWJTP-CRCLSJGQSA-N	104.149	0.138	0	40	ACAB	in-vitro
CSc1nc(N)nc2n[nH]nc12	4430676	QPNHQBKEVKPIOS-UHFFFAOYSA-N	182.212	0.052	0	40	ACAB	
OCC1(CO)CCC=CO1	4975104	QDGIAYURMHFNHL-UHFFFAOYSA-N	144.170	0.034	0	40	ACAB	
CC(C)CNC(=O)[C@@H](N)C(C)C	11958268	GCNQFWALMAHDQL-QMMMGPOBSA-N	172.272	0.742	0	40	ACAB	
Cn1nccc1[C@@H]1CCCN1	12397586	HJMDKIXQKXDUMY-ZETCQYMHSA-N	151.213	0.845	0	40	ACAB	
Cc1c(O)cc(C[C@H](C)O)oc1=O	14455548	GGKULMZJHUQCEJ-YFKPBYRVSA-N	184.191	0.577	0	40	ACAB	biogenic,in-vitro
CO[C@@H]1CC[C@H]2NCCN[C@@H]2C1	19366113	OHKIYNPQHVZDHR-IWSPIJDZSA-N	170.256	0.115	0	40	ACAB	
N[C@H]1CCN(Cc2cccnc2)C1	19796077	IILGAEIUCGHFMZ-JTQLQIEISA-N	177.251	0.615	0	40	ACAB	
NC[C@@H](O)c1ccsc1	21949494	RKUNYEOWLVWVAX-ZCFIWIBFSA-N	143.211	0.740	0	40	ACAB	in-vitro
C1C[C@@H]2CC[C@@H]2N1	34370812	FIZARKJBNYKGJI-WDSKDSINSA-N	97.161	0.758	0	40	ACAB	
O=C1CO[C@@H]2CCCC[C@@H]2N1	34611344	YPAXNOSCMMBZTF-NKWVEPMBSA-N	155.197	0.444	0	40	ACAB	
NCC1CCN(CC(F)F)CC1	37756106	VRSDQEWRCJCHMH-UHFFFAOYSA-N	178.226	0.922	0	40	ACAB	
C1CC(NCC2CC2)CCN1	38040476	UHFWRQJTYQNSLQ-UHFFFAOYSA-N	154.257	0.738	0	40	ACAB	
CC(C)[C@H](C(=O)O)S(C)(=O)=O	38063437	FFHIIMCMCXMNTH-RXMQYKEDSA-N	180.225	0.140	0	40	ACAB	
COC(=O)[C@H](O)[C@@H]1CCCCC1=O	38312525	LUCPXGZDATXHHD-HTRCEHHLSA-N	186.207	0.280	0	40	ACAB	
CN(C)CC1(C(=O)O)CC1	39079137	IAQPYMSFAIDGFT-UHFFFAOYSA-N	143.186	0.413	0	40	ACAB	in-vitro
CC1(C)CC[C@H](CO)N1	57348579	VOQKLHVOCZHBOV-ZCFIWIBFSA-N	129.203	0.509	0	40	ACAB	
NC[C@H](O)c1cc(F)cc(F)c1	59700137	FTNICMLRARLMGA-QMMMGPOBSA-N	173.162	0.957	0	40	ACAB	
O[C@H]1CCN(c2ncc(F)cn2)C1	72203093	VEXNQGJAKXVXCY-ZETCQYMHSA-N	183.186	0.187	0	40	ACAB	
CC[C@](C)([C@@H](CN)CO)N(C)C	72210351	ZJVMQTUZRPMWPL-DTWKUNHWSA-N	174.288	0.284	0	40	ACAB	
CCC[C@@H]1CN(CCN)CCO1	72220369	FXLHGTRESGLPRR-SECBINFHSA-N	172.272	0.446	0	40	ACAB	
CON1CCC(=O)CC1	72319796	GWMISASZFLPFMP-UHFFFAOYSA-N	129.159	0.213	0	40	ACAB	in-vitro
CC(C)N(CCN)C[C@H]1CCCN1C	79406259	SFPUUXMJDHPVSB-LLVKDONJSA-N	199.342	0.750	0	40	ACAB	
c1cn(C[C@H]2CCCNC2)nn1	82164500	GUDDJEMXGSJOAS-QMMMGPOBSA-N	166.228	0.278	0	40	ACAB	in-vitro
COc1ccn2nc(N)nc2c1	82729893	MGIXALWFXBQXRE-UHFFFAOYSA-N	164.168	0.320	0	40	ACAB	
C[C@@](N)(C(=O)O)C1CCC1	82839365	FEHQTLZMKJJASL-ZETCQYMHSA-N	143.186	0.589	0	40	ACAB	
CCN(CC)[C@@H](C)CNC	95079710	GUHPXCWZVRMQIB-QMMMGPOBSA-N	144.262	0.936	0	40	ACAB	
NC(=O)c1cc(C(=O)O)co1	95348406	DKKSYOPQJASJHW-UHFFFAOYSA-N	155.109	0.077	0	40	ACAB	in-vitro
CCc1c(C)ncn(CC(=O)O)c1=O	96530973	WVWTZBOAHKMDBO-UHFFFAOYSA-N	196.206	0.199	0	40	ACAB	
N=C(CO)N1CCCC1	149355197	DNNHSGMDFXWQQN-UHFFFAOYSA-N	128.175	0.052	0	40	ACAB	
Cc1nc(N(C)N)ccc1F	199546353	SMCGTHMYIMSIRS-UHFFFAOYSA-N	155.176	0.839	0	40	ACAB	
CCCCc1nnc(CO)o1	223765300	XTPQXCNQBLBPIR-UHFFFAOYSA-N	156.185	0.905	0	40	ACAB	
Cc1cc(N)cc([C@@H]2CNCCO2)n1	257203763	AROAWZSCYLNBLQ-JTQLQIEISA-N	193.250	0.633	0	40	ACAB	
CC1(CCN2C(=O)C=CC2=O)N=N1	1776010448	WBSBJPBBBSFFKE-UHFFFAOYSA-N	179.179	0.484	0	40	ACAB	
CC(=O)C=CC(=O)O	157859	XGTKSWVCNVUVHG-UHFFFAOYSA-N	114.100	0.216	0	40	ACAB	
O=C1NC[C@H]2CCC[C@H]1C2	1653154	FQGRBOKULBNSIK-BQBZGAKWSA-N	139.198	0.923	0	40	ACAB	
CCCOC(=O)C(=O)OCCC	1680433	HZHMMLIMOUNKCK-UHFFFAOYSA-N	174.196	0.893	0	40	ACAB	
CC[C@@H]1C(=O)COC1=O	2046320	IEGPSTVVCRQXBD-SCSAIBSYSA-N	128.127	0.139	0	40	ACAB	
COc1ncc(Cl)c(C(=O)O)n1	4228194	LRXAWZXNFKVDRA-UHFFFAOYSA-N	188.570	0.837	0	40	ACAB	
[O-][n+]1ccn(O)c1-c1ccco1	5677090	WKECHNGQVCRRAM-UHFFFAOYSA-N	166.136	0.619	0	40	ACAB	
Cc1nn(C)c(C)c1C[C@@H](C)N	13566585	CFETTYQSJILJEY-ZCFIWIBFSA-N	167.256	0.927	0	40	ACAB	in-vitro
C[C@@H](N)C(=O)Nc1nccs1	19482300	QQIDQCPLAQSUOJ-SCSAIBSYSA-N	171.225	0.429	0	40	ACAB	
COC(=O)[C@@H](C)NC[C@@H]1CCCO1	22123025	DEISGJZWVOGAGZ-SFYZADRCSA-N	187.239	0.317	0	40	ACAB	
C[C@H](NC(=O)C1CCC1)C(=O)O	22142144	DDOSHTXABJZKFX-YFKPBYRVSA-N	171.196	0.376	0	40	ACAB	
C1C[C@H]2CCOC[C@H]2CN1	24181005	DBFHQBCFAXNQJW-JGVFFNPUSA-N	141.214	0.632	0	40	ACAB	
NCc1cnc2n1CCC2	24397769	BHHFKETYUKQRQB-UHFFFAOYSA-N	137.186	0.288	0	40	ACAB	
Cn1ccc(-c2nnc(N)o2)n1	36657657	VQNCBUKNTQAFCO-UHFFFAOYSA-N	165.156	0.052	0	40	ACAB	in-vitro
CN[C@H]1CCN(C(C)C)C1	37240279	YOPFFIMUVJUYQK-QMMMGPOBSA-N	142.246	0.689	0	40	ACAB	in-vitro
C[C@@H](N)[C@@H](O)C(C)(C)C	43297053	ATYMCZHXTLXHNA-PHDIDXHHSA-N	131.219	0.741	0	40	ACAB	
CC(C)OC(=O)[C@H](C)CN	54335294	WMNMBLUPPHBHTD-ZCFIWIBFSA-N	145.202	0.533	0	40	ACAB	in-vitro
COC(=O)c1cc(OC)c(O)cc1N	59686449	KVKBPICSIFDGGR-UHFFFAOYSA-N	197.190	0.770	0	40	ACAB	
Nc1c[nH]nc1C(=O)NCC1CCC1	62810841	FHUAZNUPDPSUPI-UHFFFAOYSA-N	194.238	0.522	0	40	ACAB	
N[C@H]1COc2cc(O)ccc2C1	64874260	PFNVSBUBALVUOJ-SSDOTTSWSA-N	165.192	0.654	0	40	ACAB	
O=C1C[C@@H](CF)CO1	71624661	SNOBQHSFTVYKRO-BYPYZUCNSA-N	118.107	0.519	0	40	ACAB	
CC(C)[C@@H]1CN(CCN)CCO1	72220367	XSNGEEZASNYMAE-VIFPVBQESA-N	172.272	0.302	0	40	ACAB	
Cc1nn(C)c(CN(C)C)c1N	72220845	PNISAGCREHDGTI-UHFFFAOYSA-N	168.244	0.372	0	40	ACAB	
Cc1cnc(N)nc1[C@@H]1CCCNC1	72344134	GZSLIJYCGLXMRD-MRVPVSSYSA-N	192.266	0.834	0	40	ACAB	
C#CC(C)(C)S(C)(=O)=O	79207564	TVWUIROEZGTISF-UHFFFAOYSA-N	146.211	0.443	0	40	ACAB	
CN(C)C(=O)O[C@@H]1CCNC1	86229570	VGGYKDDTDHVRCA-ZCFIWIBFSA-N	158.201	0.047	0	40	ACAB	
C1CNC2(CC2)COC1	95883713	IJAMZOBJPVUSBO-UHFFFAOYSA-N	127.187	0.529	0	40	ACAB	in-vitro
c1cn(C[C@H]2CCCN2)nn1	98213676	MJIWVLBPVFCYJB-SSDOTTSWSA-N	152.201	0.030	0	40	ACAB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1C	100027150	JFHAMNVZHGKQDQ-YFKPBYRVSA-N	198.222	0.525	0	40	ACAB	
NC12CC3C[C@@H](C1)C(O)[C@@H](C3)C2	100067787	IQZMKGCMSXOILZ-NCVQKCBWSA-N	167.252	0.885	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2CC[C@@H]1NC2	100281954	ZIUUUKKAMFKVCY-FXQIFTODSA-N	169.224	0.548	0	40	ACAB	
NC(=O)C12CC3C[C@@H]1[C@H]2C3	101010055	ARRMFGCGCHTSDF-MVJSENKYSA-N	137.182	0.518	0	40	ACAB	
CC(=O)N(C)[C@@H]1CCCC[C@@H]1O	166783466	XJSAEKRJIQILBJ-BDAKNGLRSA-N	171.240	0.768	0	40	ACAB	
CS(=O)(=O)[C@@H]1CC[C@@H](C(=O)O)C1	216589131	FTMNQXBZXYNTNT-PHDIDXHHSA-N	192.236	0.284	0	40	ACAB	
Cc1cc([C@@H](O)CCO)nn1C	242495156	FXFQFUYVXFKUSD-QMMMGPOBSA-N	170.212	0.144	0	40	ACAB	
Cn1ncc(Cl)c1[C@H](O)CCO	242543540	KEUAGAUVYADHQW-ZCFIWIBFSA-N	190.630	0.489	0	40	ACAB	
C[C@@H]1NCCC[C@H]1C(=O)NCC1CC1	252500275	SQSUXZANRVPKRF-WCBMZHEXSA-N	196.294	0.901	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@@]1(C)c1cccs1	256051515	JLFQTLDGYDZUEU-VXNVDRBHSA-N	196.275	0.763	0	40	ACAB	
COC(=O)c1cnn(C)c1CN(C)C	260095206	JHQMBGAKJKELLP-UHFFFAOYSA-N	197.238	0.268	0	40	ACAB	
CC1=NN(C)C(=O)CC1	152910	UVUMWFKDIBAAGY-UHFFFAOYSA-N	126.159	0.615	0	40	ACAB	
COC(=O)[C@H](C)C[C@@H]1COCCO1	506195	INXLNBHGYINLOG-HTQZYQBOSA-N	188.223	0.601	0	40	ACAB	
Nc1ccc(P(=O)(O)O)cc1	1555515	OAOBMEMWHJWPNA-UHFFFAOYSA-N	173.108	0.072	0	40	ACAB	in-vitro
O=C(O)C1(NO)CCCC1	1577692	KHRQWWQCHLFRSE-UHFFFAOYSA-N	145.158	0.363	0	40	ACAB	
COC1=NO[C@@H]2C=CO[C@H]12	1608231	ICJYCDKZSNOCGV-UHNVWZDZSA-N	141.126	0.258	0	40	ACAB	
O=C(O)CNCCc1ccccc1	1682061	UHNMIDKSDRGICN-UHFFFAOYSA-N	179.219	0.903	0	40	ACAB	in-vitro
Cc1cc(P(O)O)ccc1N(C)C	2163548	XZOHHEIWELSJFI-UHFFFAOYSA-N	199.190	0.983	0	40	ACAB	
CCOC(=O)[C@H]1[C@@H](N)[C@@H]2C=C[C@H]1C2	2516887	SMNRHCYSKKEJLS-KDXUFGMBSA-N	181.235	0.699	0	40	ACAB	
N[C@H]1[C@@H](O)C[C@@H]2CCCC[C@H]21	4202530	WLWLJSCPMJUGAL-UYXSQOIJSA-N	155.241	0.885	0	40	ACAB	
O=c1nc[nH]c2cc3cn[nH]c3cc12	5580417	WXYJDTNMVJAMSW-UHFFFAOYSA-N	186.174	0.799	0	40	ACAB	
NC(=O)c1ccc(N)cc1O	5933022	LPUOAJPPDCPCST-UHFFFAOYSA-N	152.153	0.073	0	40	ACAB	
CCN1C(=O)N(CC)[C@@H]2OCO[C@@H]21	12411932	DHNPXTMOINWZAT-KNVOCYPGSA-N	186.211	0.420	0	40	ACAB	
CC(C)(O)[C@H]1CC[C@@](C)(O)C[C@@H]1O	14588536	JRNAYJOJYCECDH-OYNCUSHFSA-N	188.267	0.669	0	40	ACAB	
Nc1ccn2ccnc2n1	18543393	BOJQXJHNUIWISM-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
CC1CCN(C(=O)C(C)(C)N)CC1	19672341	WHSIGGAMYXJHLL-UHFFFAOYSA-N	184.283	0.982	0	40	ACAB	
Cn1cc(CNc2cnn(C)c2)cn1	20350897	ZLAOHPXZOWZFEX-UHFFFAOYSA-N	191.238	0.766	0	40	ACAB	
Cc1cc(CN)nc(C)n1	20388259	JXTNMIYLGHMIKV-UHFFFAOYSA-N	137.186	0.552	0	40	ACAB	in-vitro
C[C@H]1CCNC[C@H]1CC(=O)O	21986784	UUKHLEXOKMKFMK-NKWVEPMBSA-N	157.213	0.707	0	40	ACAB	
N[C@@H](CC1=CC[C@@H](O)C=C1)C(=O)O	22016612	GSAQUDLGUVNCSI-YUMQZZPRSA-N	183.207	0.036	0	40	ACAB	
c1cnn(CN2CCCC2)c1	32599509	YUSHLSOVITZNQD-UHFFFAOYSA-N	151.213	0.936	0	40	ACAB	
O=C1CC[C@@H]2C(=O)CCC[C@H]2N1	34086105	HFEFQDQYSAAVJY-NKWVEPMBSA-N	167.208	0.634	0	40	ACAB	
NCCCOc1ccccn1	34287999	PMHZFXDMLGVRSD-UHFFFAOYSA-N	152.197	0.809	0	40	ACAB	
CCCC[C@@H](NC)C(=O)O	34627050	FPDYKABXINADKS-ZCFIWIBFSA-N	145.202	0.849	0	40	ACAB	in-vitro
CCOc1nc(C(=O)O)co1	39057975	OQWCITRELJZQJS-UHFFFAOYSA-N	157.125	0.772	0	40	ACAB	in-vitro
COC(=O)c1onc(C)c1C=O	39113312	OZXPIMOUVJSMKM-UHFFFAOYSA-N	169.136	0.582	0	40	ACAB	
CN1CCN[C@H](c2ccccc2)C1=O	39122038	GHFORXSVFVCFSN-SNVBAGLBSA-N	190.246	0.789	0	40	ACAB	
O=C1Nc2cnccc2C1=O	39326055	MMVRCGUXSOLNRX-UHFFFAOYSA-N	148.121	0.216	0	40	ACAB	
Clc1nccnc1N1CCOCC1	43537493	DDTFLTGFVRRMBF-UHFFFAOYSA-N	199.641	0.967	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H](C)S(N)(=O)=O	50350579	HDAFKWZTMKJDTA-NTSWFWBYSA-N	165.258	0.710	0	40	ACAB	in-vitro
C[C@H](NC(=O)C(N)=O)c1ccccc1	59391861	GONPQKPUEZNGNG-ZETCQYMHSA-N	192.218	0.349	0	40	ACAB	
C[C@H]1C(=O)CCN1C	59684494	VEUYRZJQDCCKKP-YFKPBYRVSA-N	113.160	0.280	0	40	ACAB	in-vitro
Cn1nc(C(=O)N2CCCC2)cc1N	62198631	ALNNCYUOQMELMY-UHFFFAOYSA-N	194.238	0.238	0	40	ACAB	
CNc1ccc(-n2cnnn2)cc1	62796661	NSYVHGXJEIYGOV-UHFFFAOYSA-N	175.195	0.704	0	40	ACAB	
CN1CCC(CN(C)CCO)CC1	63121308	HZLHXIRYKWXQHE-UHFFFAOYSA-N	186.299	0.252	0	40	ACAB	
CN1C(=O)[C@H](N)Cc2ccccc21	64874339	YZYJYCPYUXPNPE-MRVPVSSYSA-N	176.219	0.533	0	40	ACAB	
CC(C)C[C@H](CN)CCO	71790861	KOHNSJBPXZDCHN-MRVPVSSYSA-N	145.246	0.990	0	40	ACAB	in-vitro
O=C(NC1CC1)[C@H]1CCCCO1	82299091	GKVXZULAOXSRBT-MRVPVSSYSA-N	169.224	0.834	0	40	ACAB	
Cn1ncc2c1C[C@H](N)CC2	82408077	CLURULJDTMJORB-SSDOTTSWSA-N	151.213	0.236	0	40	ACAB	
Cn1cc2c(c(CN)c1=O)CCCC2	82636803	ATWBVBRRZMRIKN-UHFFFAOYSA-N	192.262	0.723	0	40	ACAB	
CCO[C@@]1(CN)CCCOC1	83401942	VTSXVWFPPXBCDJ-MRVPVSSYSA-N	159.229	0.531	0	40	ACAB	
COC[C@@H](C)[C@H](C)C(=O)O	86338191	PQXKPGWZKMRBFU-RITPCOANSA-N	146.186	0.990	0	40	ACAB	in-vitro
C[C@H]1COCC[C@H]1O	95091028	KDUCYGOVYIGXND-NTSWFWBYSA-N	116.160	0.404	0	40	ACAB	in-vitro
c1cncc(Nc2nnn[nH]2)c1	95234858	AEADSMOAMYGFFK-UHFFFAOYSA-N	162.156	0.338	0	40	ACAB	
OCCN(CCO)c1ccccc1O	96024015	YQFAVXBDYPLBIL-UHFFFAOYSA-N	197.234	0.183	0	40	ACAB	
CN(C)C[C@@]12C=C[C@H](C[C@@H](O)C1)O2	100351490	UGZRZIIWQGWGKL-OPRDCNLKSA-N	183.251	0.397	0	40	ACAB	
CC1(C)O[C@@H]2[C@H]3C[C@@H](C(=O)N3)[C@H]2O1	100492476	CSGIROCFQXHTKS-DBRKOABJSA-N	183.207	0.025	0	40	ACAB	
COC(=O)[C@@H]1CCO[C@@H]1C(F)F	217643461	BEGLURATSGTIAO-UHNVWZDZSA-N	180.150	0.830	0	40	ACAB	
CC[C@@H]1C[C@H](O)CN1CCOC	217874636	OVNTVNYSCJHULR-BDAKNGLRSA-N	173.256	0.478	0	40	ACAB	
C[C@H]1CC(=O)CN(C)[C@H]1C	245228291	NZTJDRMYJZNZFW-BQBZGAKWSA-N	141.214	0.916	0	40	ACAB	
c1ccc2c(c1)OC[C@]21COCCN1	306145914	VSBRZVUMZCACOS-LLVKDONJSA-N	191.230	0.894	0	40	ACAB	
F[C@H]1CCCN(CCc2cnn[nH]2)C1	902991815	BVAMTWYBXZWIRI-QMMMGPOBSA-N	198.245	0.781	0	40	ACAB	
CCN1C(=O)C[C@H]2[C@@H]1CCN2C(C)=O	2055754648	MCKLZFPQYJSUHY-IUCAKERBSA-N	196.250	0.228	0	40	ACAB	
O=C1CC[C@@H]2C(=O)CC[C@H]12	164025	CRNNTLZNPCCYDD-WDSKDSINSA-N	138.166	0.945	0	40	ACAB	
CCCn1nnc(NC(=O)C(C)C)n1	563383	YFYAZKRTXIUHMX-UHFFFAOYSA-N	197.242	0.678	0	40	ACAB	
COCc1cc(=O)n2c(n1)SCC2	10382089	OTRVDCZBEGLKHL-UHFFFAOYSA-N	198.247	0.495	0	40	ACAB	
CCCCN1CCO[C@H](CN)C1	11885744	CBPFTWPNSVBPHU-SECBINFHSA-N	172.272	0.446	0	40	ACAB	
CCc1cc(COCCN)on1	12399029	OSPBGABDCSMFIV-UHFFFAOYSA-N	170.212	0.712	0	40	ACAB	
N[C@]1(C(=O)O)C[C@@H]1c1cccc(O)c1	13453819	QJIGJBFNKLGGML-PSASIEDQSA-N	193.202	0.662	0	40	ACAB	
CC(C)[C@@H](C)NN	19282133	RNFYGLJFBPJKNC-RXMQYKEDSA-N	102.181	0.494	0	40	ACAB	
CN(C)C(N(C)C)C(F)(F)F	19320997	YHYYBBPQARKMBL-UHFFFAOYSA-N	170.178	0.998	0	40	ACAB	
Cc1oncc1C=O	20443664	FEPIARIZKHXUQD-UHFFFAOYSA-N	111.100	0.796	0	40	ACAB	
NC(=O)C1C[C@@H]2CC[C@H](C1)C2=O	26441690	NVWREIBHEUALOQ-MEKDEQNOSA-N	167.208	0.477	0	40	ACAB	
Cc1nc2nc(CCN)cn2nc1C	26476593	ANGRGXHKOCHDKH-UHFFFAOYSA-N	191.238	0.242	0	40	ACAB	
CCn1nc(CO)cc1C	26545252	KRRUUFPMKYCIBE-UHFFFAOYSA-N	140.186	0.704	0	40	ACAB	
CC(=O)N[C@H](C)c1cnn(C)c1	32611690	ONZFLNOBRWOCOV-ZCFIWIBFSA-N	167.212	0.617	0	40	ACAB	
O=C(O)CCCC[C@H](O)CCO	33822283	LJWTVHKBGBUURN-ZETCQYMHSA-N	176.212	0.375	0	40	ACAB	
NCCCO[C@H]1CCCCO1	34027359	PINDPKDQUUUYJP-QMMMGPOBSA-N	159.229	0.878	0	40	ACAB	in-vitro
C[C@@H]1CC(=O)CC[C@H]1O	34226666	BSSXPZSFKIABFR-IYSWYEEDSA-N	128.171	0.736	0	40	ACAB	
CN[C@@H](C(N)=O)c1ccccc1OC	37869920	GTGSSEBAEWJWBA-SECBINFHSA-N	194.234	0.441	0	40	ACAB	
CCOC(=O)C(=O)c1nccs1	40448990	BCUHSFBUCDQHII-UHFFFAOYSA-N	185.204	0.889	0	40	ACAB	
NCc1nc(C2CC2)n[nH]1	41058765	SUHPMNZLJYYRLU-UHFFFAOYSA-N	138.174	0.141	0	40	ACAB	
FCCO[C@@H]1CCCNC1	42775849	YDJXIGXOQACLMU-SSDOTTSWSA-N	147.193	0.725	0	40	ACAB	in-vitro
CN(CCO)c1cncc(Cl)n1	42783545	KNPXOKXPXGBHNV-UHFFFAOYSA-N	187.630	0.559	0	40	ACAB	
NC[C@@H](F)C(F)(F)F	44248625	JFZSMCOKEWTTBJ-UWTATZPHSA-N	131.072	0.846	0	40	ACAB	
O=C(NC1CC1)c1cccc[n+]1[O-]	46085428	LMVOOFUMHZXEGZ-UHFFFAOYSA-N	178.191	0.212	0	40	ACAB	
CC[C@@H](C)CS(N)(=O)=O	50350452	NKKVYYDBILPIJV-RXMQYKEDSA-N	151.231	0.321	0	40	ACAB	in-vitro
Cc1ccc([C@@H](O)C(N)=O)s1	50977602	KWLFFYUEVWLGSP-ZCFIWIBFSA-N	171.221	0.575	0	40	ACAB	
Nc1nnc(C2CCOCC2)o1	61671339	YNAFGJZHFNVPGB-UHFFFAOYSA-N	169.184	0.546	0	40	ACAB	
Oc1nnc(-c2ccccn2)[nH]1	64875241	DVWNVWACWAWYOX-UHFFFAOYSA-N	162.152	0.572	0	40	ACAB	in-vitro
C[C@@H](N)C(F)F	68577597	SKKXZAXLYWERGC-UWTATZPHSA-N	95.092	0.599	0	40	ACAB	in-vitro
COC(=O)C1=C(C)Nc2ncnn2C1	72416420	PZBSCRAZJOCOHU-UHFFFAOYSA-N	194.194	0.151	0	40	ACAB	
N[C@H](CCO)C1CCC1	82707481	FEJKAXCLIZQKBP-SSDOTTSWSA-N	129.203	0.496	0	40	ACAB	
C[C@](N)(C(=O)O)C1CCOCC1	82867999	UPOJBDHFQLUVMM-MRVPVSSYSA-N	173.212	0.215	0	40	ACAB	
N[C@H]1CCCN(CCF)C1	87776572	RZCRIYWIMDHDKZ-ZETCQYMHSA-N	146.209	0.379	0	40	ACAB	in-vitro
CCc1cc(C)[nH]c(=O)c1CN	91692467	PAQRCBVGFAXTLI-UHFFFAOYSA-N	166.224	0.704	0	40	ACAB	
C[C@@](F)(C(N)=O)c1ccccn1	96171637	NPDBMGWWTAPWEY-QMMMGPOBSA-N	168.171	0.752	0	40	ACAB	
CC(=O)N[C@H]1CC[C@@H](N)CC1	100203489	DGCIBJXJCNPBTN-ZKCHVHJHSA-N	156.229	0.392	0	40	ACAB	in-vitro
Nc1ncnn2c(C=O)ccc12	113022170	AUSIXBDHIDXLFK-UHFFFAOYSA-N	162.152	0.124	0	40	ACAB	
Oc1cnn(CC(F)F)c1	161880110	QJXRBBINZQXWEY-UHFFFAOYSA-N	148.112	0.854	0	40	ACAB	
O=C(CO)c1ccc(F)c([N+](=O)[O-])c1	204766355	OHBBLINTNDMXEM-UHFFFAOYSA-N	199.137	0.909	0	40	ACAB	
CCN1C(=O)CC[C@@H]1CCC(=O)OC	218286473	GWAVQATZQUTTQR-MRVPVSSYSA-N	199.250	0.951	0	40	ACAB	
O=C(O)[C@@]1(O)CC12CCC2	307544808	ILOWHBFERLRQDO-ZETCQYMHSA-N	142.154	0.376	0	40	ACAB	
Cn1nc(COC(F)F)cc1N	408715547	BORZLZIQEPCRFP-UHFFFAOYSA-N	177.154	0.742	0	40	ACAB	
O[C@@H]1CC[C@H]1NC[C@@H]1CCCO1	585298347	ULPBTLRLTPOVIP-DJLDLDEBSA-N	171.240	0.278	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H](F)CCO1	953108858	PBHKGKZRTIOCRN-WHFBIAKZSA-N	148.133	0.588	0	40	ACAB	
Nc1nccc2c1CC[C@H]2N	1542984495	WQQDXDGGJBEHPA-SSDOTTSWSA-N	149.197	0.610	0	40	ACAB	
COC(=O)c1ncoc1C(=O)OC	335994	LYRDBSFJJDATFO-UHFFFAOYSA-N	185.135	0.248	0	40	ACAB	
COC[C@H]1CCCO1	388221	IEOPZUMPHCZMCS-ZCFIWIBFSA-N	116.160	0.812	0	40	ACAB	
C[C@H](NC(=O)C(F)(F)F)C(=O)O	1679003	WLVJROFMCNWTBX-REOHCLBHSA-N	185.101	0.138	0	40	ACAB	
Nc1nc([C@H]2CCCO2)n[nH]1	3723184	OJIFHKUSANJPAO-SCSAIBSYSA-N	154.173	0.238	0	40	ACAB	
O=C1CCCN1CN1CCCC1=O	5125462	CGGQYPNGNKEBLE-UHFFFAOYSA-N	182.223	0.189	0	40	ACAB	
COc1cccc(-c2nn[nH]n2)c1O	6556116	SXNADERQKIUXJJ-UHFFFAOYSA-N	192.178	0.581	0	40	ACAB	
Cc1cc2n[nH]c(=S)n2c(N)n1	8491582	VGTBZMSJUQETPL-UHFFFAOYSA-N	181.224	0.678	0	40	ACAB	
Cc1nc(O)c2c(C)cc(=O)oc2n1	8651692	LDWRCKVIXHOGQE-UHFFFAOYSA-N	192.174	0.905	0	40	ACAB	
Cc1nc(S)sc1CC(N)=O	9664722	JQJKFRUCYSHTEB-UHFFFAOYSA-N	188.277	0.768	0	40	ACAB	in-vitro
CC1(C)[C@H](N)CC[C@]1(C)N	11804090	XBFJECMZLDVTML-SVRRBLITSA-N	142.246	0.851	0	40	ACAB	
CCCC[S@](=O)CCO	14988473	BAMLEZOLLYVQCY-SECBINFHSA-N	150.243	0.528	0	40	ACAB	
O=NCc1cc(CN=O)nc(O)n1	17316211	XDMFDKTZAPKCIW-UHFFFAOYSA-N	182.139	0.715	0	40	ACAB	
CN(C)CCSCCN	19519805	COVKGAUNXRWCGD-UHFFFAOYSA-N	148.275	0.240	0	40	ACAB	
CNC(=O)CCNCc1ccco1	19736986	QYBZRIWMLGYRHB-UHFFFAOYSA-N	182.223	0.505	0	40	ACAB	
C1CCC(NCCN2CCOCC2)C1	19953926	DPSWXPYWRQMVHR-UHFFFAOYSA-N	198.310	0.851	0	40	ACAB	
O=C(O)c1nc(-c2ccccn2)no1	20269048	IQEFKRNXJVVTNB-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	
C[C@@H]1NC[C@@H](C)N[C@H]1C	33950783	OMEMBAXECFIRSG-VQVTYTSYSA-N	128.219	0.345	0	40	ACAB	
Cc1cc(=O)[nH]cc1O	35569800	STWBNDIDUFGEBO-UHFFFAOYSA-N	125.127	0.389	0	40	ACAB	
CSc1nc2ncc(C=O)cn2n1	35572206	MBQBMKOFQJQZJJ-UHFFFAOYSA-N	194.219	0.659	0	40	ACAB	
O=C(CC(F)(F)F)N[C@H]1CCNC1	36287003	MJRGNMIPXMVHHD-YFKPBYRVSA-N	196.172	0.417	0	40	ACAB	in-vitro
CN(C)CCCNCc1ccnn1C	36901128	PPSNPPPTCNHOAY-UHFFFAOYSA-N	196.298	0.461	0	40	ACAB	
c1c[nH]c(CC2CCNCC2)n1	38076169	LNPROGAMXALBAN-UHFFFAOYSA-N	165.240	0.952	0	40	ACAB	
C[C@@H]1OC(=O)C(=O)[C@H]1C	38482041	JYTLIKVWYWOQTK-IMJSIDKUSA-N	128.127	0.137	0	40	ACAB	
CN1C(=O)Cc2ccncc21	39051204	SAEFRGVZOLPPSQ-UHFFFAOYSA-N	148.165	0.601	0	40	ACAB	
Cc1cc(C)n(-c2ncc(N)cn2)n1	40455886	AAKBJXUXXKHMPL-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	
CCc1nc2n(n1)C[C@@H](N)CC2	68587420	PJYAFOPPECXXAT-LURJTMIESA-N	166.228	0.114	0	40	ACAB	in-vitro
COCC1CCN(N)CC1	71478525	BOOHKOHXUGUCGE-UHFFFAOYSA-N	144.218	0.219	0	40	ACAB	
Cc1nn(CC(=O)O)c(C)c1[C@@H](C)O	72219895	UCVVBZLZSQLJQD-SSDOTTSWSA-N	198.222	0.638	0	40	ACAB	
CN1CC(=O)Nc2cccnc21	72283253	YTUGQJYIJAAQMR-UHFFFAOYSA-N	163.180	0.470	0	40	ACAB	in-vitro
C[C@@H](c1cnccn1)N(C)CC(=O)O	79435964	GMABIKNQBPYXFE-ZETCQYMHSA-N	195.222	0.554	0	40	ACAB	
O[C@H]1CCC[C@@H]1F	81174102	BDIRIPRHYULGQH-WHFBIAKZSA-N	104.124	0.869	0	40	ACAB	
COCC[C@]1(CO)CCCNC1	85039093	JSVWWIGNYMFHRT-SECBINFHSA-N	173.256	0.385	0	40	ACAB	
CNc1nccc(-n2ccnc2)n1	87839357	DBBOLGDWQCOUFO-UHFFFAOYSA-N	175.195	0.704	0	40	ACAB	
NC[C@@](O)(c1ccco1)C1CC1	90397574	GDBWTCJYDKHPOB-VIFPVBQESA-N	167.208	0.836	0	40	ACAB	
O=C(O)c1cc(O)c2n[nH]nc2c1	91301944	AICBDEMSWFCSTO-UHFFFAOYSA-N	179.135	0.362	0	40	ACAB	
COC(=O)C1=C(C)NC(=O)CC1	95761000	FZMNZXHPQFVFTF-UHFFFAOYSA-N	169.180	0.343	0	40	ACAB	
C[C@@H]1CCN(CCN)C[C@@H]1C	98095707	XNFAUIBXZFTKBP-BDAKNGLRSA-N	156.273	0.923	0	40	ACAB	in-vitro
CC1=NNC(=O)[C@H]1Oc1ccccc1	100548371	UDHDHGOVCKERAW-VIFPVBQESA-N	190.202	0.940	0	40	ACAB	
O=S1(=O)C2C=C[C@@H]3C1[C@@H]3C=C2	101036741	MSTRSPZTFFNPRT-XSHWGTKXSA-N	168.217	0.524	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2CC[C@H]1O2	102232689	UYMKMUZNHJKUQB-RRKCRQDMSA-N	156.181	0.727	0	40	ACAB	
NN[C@@H]1CCCc2ccncc21	104564592	XWVQAWDWSJZGMI-SECBINFHSA-N	163.224	0.922	0	40	ACAB	
COC(=O)[C@]1(C)CC[C@H](N)C1	107455894	DYXKGUVHXWEDTR-POYBYMJQSA-N	157.213	0.677	0	40	ACAB	
COC(=O)c1cccc2c1C[C@@H](O)O2	141536239	UISDDCDLKILLEF-VIFPVBQESA-N	194.186	0.727	0	40	ACAB	
CC1(C)CO[C@H]([C@H](O)CN)C1	256052348	MYWXWOWJNFJFCE-RQJHMYQMSA-N	159.229	0.121	0	40	ACAB	
COC(=O)C[C@H]1CNCC[C@H]1F	259922461	PQTWDHFAVHJVIL-NKWVEPMBSA-N	175.203	0.497	0	40	ACAB	
S=c1nncc(S)[nH]1	1748848	IIYCDUJGGHBHAQ-UHFFFAOYSA-N	145.212	0.823	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@H](C)N1	14593208	SIHWTRLYXYEMIA-NKWVEPMBSA-N	157.213	0.690	0	40	ACAB	
COC(=O)/C=C(/Cl)C(=O)OC	16891603	VYXGXXYXSAMWBM-ONEGZZNKSA-N	178.571	0.455	0	40	ACAB	
CN(C)Cc1cc(C(=O)O)no1	16943960	OZAJCZWONVXBKU-UHFFFAOYSA-N	170.168	0.434	0	40	ACAB	in-vitro
COC(=O)c1ncnc2[nH]cnc12	17174101	HILMMWCZVHCJNL-UHFFFAOYSA-N	178.151	0.140	0	40	ACAB	in-vitro
Cc1[nH]nc(-n2ccnc2)c1N	19737405	JNKUJBTVENGRTR-UHFFFAOYSA-N	163.184	0.486	0	40	ACAB	
CC(C)NC(=O)N1CCNCC1	19815526	JJRVDRJMXJJPDM-UHFFFAOYSA-N	171.244	0.010	0	40	ACAB	in-vitro
C[C@@H]1CCCN(C(=O)CCN)C1	22220770	TXTHAPFQRXUSHF-MRVPVSSYSA-N	170.256	0.594	0	40	ACAB	
Nc1cnn(-c2ccncc2)c1	31560699	GNJNONLBGNMHGV-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
COc1cc(OC)cc([C@H](N)CO)c1	34216754	XWXNGXAJTYOQRJ-SNVBAGLBSA-N	197.234	0.696	0	40	ACAB	
N[C@H](CO)c1ccc(F)cc1F	36949541	QILCOZXXFOLWRN-MRVPVSSYSA-N	173.162	0.957	0	40	ACAB	
Nc1nc[nH]c(=O)c1Cl	39052274	YZNLBMDWBPRCAL-UHFFFAOYSA-N	145.549	0.006	0	40	ACAB	in-vitro
Nc1cnc(OCC2CC2)nc1	40456063	SKDUKTWBOBVGNS-UHFFFAOYSA-N	165.196	0.848	0	40	ACAB	
CO[C@H](C)[C@@H](C)N	41053947	ZAZPNEAXPOUSEQ-RFZPGFLSSA-N	103.165	0.369	0	40	ACAB	in-vitro
CCC(CC)CS(N)(=O)=O	50350085	BKPPIZXANPOMMS-UHFFFAOYSA-N	165.258	0.711	0	40	ACAB	in-vitro
Cn1c(N)nc(Cl)c1C=O	57218427	XGIXFEXYUXMYAL-UHFFFAOYSA-N	159.576	0.468	0	40	ACAB	
CC(C)[C@@H]1CNC(=O)C1	57218577	YWJNZEJGGLBELP-LURJTMIESA-N	127.187	0.779	0	40	ACAB	in-vitro
Cn1ncc2c(C(=O)O)nccc21	74307712	MUUFYAQAWNJGKV-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
NCCCO[C@@H]1CCOC1	74923631	DCPBPDHUYSLFCD-SSDOTTSWSA-N	145.202	0.141	0	40	ACAB	in-vitro
CN(C)C(=O)[C@@H]1C[C@@H]2CC(=O)[C@H]1C2	85385522	LABKFAMZIOXOAP-GJMOJQLCSA-N	181.235	0.690	0	40	ACAB	
CC(C)[C@@H](O)C1(CN)CC1	90225800	IUNFLTXQCGMMKR-SSDOTTSWSA-N	143.230	0.742	0	40	ACAB	in-vitro
O=C1CC[C@H]2CC[C@H]1O2	106840056	SGTQFLSSSJKNAC-CAHLUQPWSA-N	126.155	0.897	0	40	ACAB	in-vitro
O=c1cc(C2CC2)[nH]c2ncnn12	108299039	PXHHHYAVCWLDMG-UHFFFAOYSA-N	176.179	0.295	0	40	ACAB	
O=c1[nH]nc(O)c2cccc(F)c12	114539192	SXLWPTGKYMRHFV-UHFFFAOYSA-N	180.138	0.768	0	40	ACAB	
CCOC(=O)[C@H](F)C(=O)C1CC1	256054951	YLYBYOKIGZFTRQ-ZCFIWIBFSA-N	174.171	0.867	0	40	ACAB	
Cn1nc([C@@H]2CCCO2)cc1O	306268771	KGJYCBNQGADQLM-ZETCQYMHSA-N	168.196	0.977	0	40	ACAB	
CCCn1ccc2[nH]nc(N)c2c1=O	575424157	WHNLEWFKOGDXPG-UHFFFAOYSA-N	192.222	0.717	0	40	ACAB	
CN1CCCN(c2nncs2)CC1	575607512	PMRZHSPRKHWNTJ-UHFFFAOYSA-N	198.295	0.680	0	40	ACAB	
Cc1cncc(O[C@@H]2CCN(C)C2)n1	585650774	FBSIVVNUNFPVFQ-SECBINFHSA-N	193.250	0.868	0	40	ACAB	
NS(=O)(=O)c1ccsc1	967207	BWJZHYWAXLWLTB-UHFFFAOYSA-N	163.223	0.396	0	40	ACAB	in-vitro
Cc1nc2nc(O)[nH]c(=O)c2s1	1509055	MZOFKOXXOSTFHL-UHFFFAOYSA-N	183.192	0.394	0	40	ACAB	
Cc1cc2n(n1)C(=O)CC(=O)C2	1608419	FFQLYKQVBAEWAB-UHFFFAOYSA-N	164.164	0.347	0	40	ACAB	
COC(=O)[C@@H](C)OC(C)=O	1680778	QTFFGYLLUHQSAS-SCSAIBSYSA-N	146.142	0.111	0	40	ACAB	
Cc1nc(C(=O)O)c(C)c(=O)[nH]1	1757724	GZBCMTZHTVTOCF-UHFFFAOYSA-N	168.152	0.085	0	40	ACAB	
CNC(=O)OCC(F)(F)F	8037175	SMYIKNCXRMTISP-UHFFFAOYSA-N	157.091	0.905	0	40	ACAB	in-vitro
O[C@H]1CC[C@@H](O)C1(Cl)Cl	12402989	CXQAMTQEGSVLDJ-ZXZARUISSA-N	171.023	0.676	0	40	ACAB	
O=C(NCC(F)(F)F)[C@H]1CCCN1	12879683	VWCPYIDHTYVSNM-RXMQYKEDSA-N	196.172	0.417	0	40	ACAB	in-vitro
Cc1ccc(S(=O)(=O)O)nc1	14983287	XYDHSCZUHCZWHJ-UHFFFAOYSA-N	173.193	0.637	0	40	ACAB	
N[C@H]1CCC[C@H](N2CCCC2=O)C1	19421946	GSLLESQEEKEBHP-IUCAKERBSA-N	182.267	0.879	0	40	ACAB	in-vitro
O=C(CNC1CC1)NC1CCCC1	19817268	GNAHLKMRUQTNRY-UHFFFAOYSA-N	182.267	0.797	0	40	ACAB	
Cc1cc(O)nc2cc(C(=O)O)nn12	20344149	IDXDCHOXWPFNFU-UHFFFAOYSA-N	193.162	0.442	0	40	ACAB	
Nc1c(S)ncnc1S	25492029	GAOXXCQGXVGDDU-UHFFFAOYSA-N	159.239	0.636	0	40	ACAB	
NC[C@H](O)C1CCCCC1	28221722	MSIAFRBGOYFCND-QMMMGPOBSA-N	143.230	0.886	0	40	ACAB	in-vitro
C[C@@H]1SC[C@H](C(=O)O)N1N=O	31372724	IENHCEGSGRQUTP-IUYQGCFVSA-N	176.197	0.516	0	40	ACAB	in-vitro
NCC1CCC2(CC1)OCCO2	32629239	OEBYRQFXIBUGSR-UHFFFAOYSA-N	171.240	0.878	0	40	ACAB	in-vitro
Cn1cnc(CCCN)c1	34071262	MLZSYTYGLAPTKT-UHFFFAOYSA-N	139.202	0.311	0	40	ACAB	
CC(C)(C)[C@H](N)C(=O)N1CCCC1	35931795	QYYWFIOBVXLDLZ-MRVPVSSYSA-N	184.283	0.982	0	40	ACAB	
O[C@@H]1CCCn2ccnc21	38665154	YDQITEGWUNGNCY-ZCFIWIBFSA-N	138.170	0.710	0	40	ACAB	in-vitro
OC[C@H](O)c1cccnc1	39050632	POGQHJYTFDLAEG-ZETCQYMHSA-N	139.154	0.107	0	40	ACAB	
O=C(O)c1[nH]c(=O)ccc1F	45792952	QZYZLTZNQIKHRV-UHFFFAOYSA-N	157.100	0.212	0	40	ACAB	in-vitro
O=c1[nH]ncn2nc3c(c12)CCCC3	45918751	KYCZZOUYSNRKEM-UHFFFAOYSA-N	190.206	0.296	0	40	ACAB	
CCn1cnnc1[C@@H]1C[C@H]1C(=O)O	54497843	ZQGJPMSHRGFQNO-PHDIDXHHSA-N	181.195	0.486	0	40	ACAB	
COCC(=O)NC(C1CC1)C1CC1	69382248	JRLTUQLQUDHLTE-UHFFFAOYSA-N	183.251	0.938	0	40	ACAB	
CCS[C@@H]1CC[C@]1(O)CN	72266658	AMCOFKGKJNYZIJ-RQJHMYQMSA-N	161.270	0.592	0	40	ACAB	
Cc1cncnc1O[C@@H]1CCCNC1	75121009	UXJSYVLSOAYLCH-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
Cc1cc([C@@H](O)CN)c(C)o1	82406722	DIEUIMWLOUQEPF-QMMMGPOBSA-N	155.197	0.889	0	40	ACAB	
C[C@H](NN)c1ccc(C(=O)O)cc1	90610043	ZIKOQDHMWSGDEP-LURJTMIESA-N	180.207	0.909	0	40	ACAB	
Cc1cnc(OC2COC2)c(N)c1	95098368	VCSYESRKHAVDBQ-UHFFFAOYSA-N	180.207	0.750	0	40	ACAB	
COc1cc2c(cc1N)CN(C)C2=O	95835562	KBVXGZCQPWQYNG-UHFFFAOYSA-N	192.218	0.863	0	40	ACAB	
NC(=O)c1cncnc1C(F)F	96529433	VAJXERNGELYRHL-UHFFFAOYSA-N	173.122	0.513	0	40	ACAB	
OC1[C@H]2CCC[C@H]1CNC2	100464466	MRDRFUVPXXUBMO-BQBZGAKWSA-N	141.214	0.367	0	40	ACAB	in-vitro
CC(C)(C)S(=O)(=O)CC(=N)N	104531454	PZVJLIMXMFABJF-UHFFFAOYSA-N	178.257	0.136	0	40	ACAB	
C[C@H](F)CN1CCNCC1	104692540	CVECILHIRQWXEZ-ZETCQYMHSA-N	146.209	0.250	0	40	ACAB	
NC(=O)C[C@@H]1CCCNCC1	108331635	LAWLDZFDAGIUGJ-SSDOTTSWSA-N	156.229	0.252	0	40	ACAB	
COCCn1c(C)ccc1CO	223746046	OQUGKWYKXJKBFA-UHFFFAOYSA-N	169.224	0.935	0	40	ACAB	
C[C@H]1CC[C@H](CCN)N1	225751506	HIFRDPONQUIBSC-NKWVEPMBSA-N	128.219	0.476	0	40	ACAB	
Cc1noc(-c2cnn(C)c2)n1	306271670	UGSIIVCXYZELOP-UHFFFAOYSA-N	164.168	0.779	0	40	ACAB	
Cc1nnc(N[C@@H]2CC[C@H]2O)s1	307137540	XIFNPKQPCVMUIU-PHDIDXHHSA-N	185.252	0.782	0	40	ACAB	
Cc1ccnc(O[C@@H]2CCNC2=O)c1	585655030	RSDLGKDPQBUXAT-MRVPVSSYSA-N	192.218	0.657	0	40	ACAB	
NC(=S)c1cncc(Cl)n1	1101917	XLTDVHCRTBXMSW-UHFFFAOYSA-N	173.628	0.764	0	40	ACAB	
N[C@@H]1c2ccsc2C(=O)[C@@H]1O	1616669	QBYRVKQYQIOGJB-RFZPGFLSSA-N	169.205	0.305	0	40	ACAB	
CSC(=O)N1CCOCC1	1689356	GFGJXFMKWXUIMS-UHFFFAOYSA-N	161.226	0.802	0	40	ACAB	
O=C1CN2[C@@H]3CC(O)C[C@H]2CC1C3	3777078	NEDMCWSHHDYQAJ-VGKQMMLZSA-N	181.235	0.173	0	40	ACAB	
CNc1nc(N)nc(C(F)(F)F)n1	5719825	HQQCEVKETANTKF-UHFFFAOYSA-N	193.132	0.514	0	40	ACAB	
O=C1NC(=O)/C(=C\c2cccnc2)N1	12886589	NDGOFGJAUMKSDQ-QPJJXVBHSA-N	189.174	0.262	0	40	ACAB	
COC(=O)CN1C[C@@H](C)O[C@H](C)C1	14194927	SQMYBHLEAHRHMZ-HTQZYQBOSA-N	187.239	0.269	0	40	ACAB	
Fc1cnc2ccnn2c1	18556029	BJAALDAUFFOUCO-UHFFFAOYSA-N	137.117	0.868	0	40	ACAB	
CC(C)C(=O)NC[C@H]1CCCNC1	19283090	JCOIHRBJEBTAKD-VIFPVBQESA-N	184.283	0.758	0	40	ACAB	in-vitro
COC[C@@H](C)NC[C@@H]1CCCO1	20041774	UFOVMOICFAMCBY-BDAKNGLRSA-N	173.256	0.790	0	40	ACAB	
NC(=O)Nc1cc(N)ccc1F	21963072	RMLGGVVYQQUNCO-UHFFFAOYSA-N	169.159	0.899	0	40	ACAB	in-vitro
CCOC(=O)C[C@H](O)C(C)C	32218942	ODYXCJVPPHSSIG-ZETCQYMHSA-N	160.213	0.957	0	40	ACAB	
Cc1cccc(C)c1S(N)(=O)=O	34204713	ZEBMBNNVUIWRIC-UHFFFAOYSA-N	185.248	0.951	0	40	ACAB	
OCC1(CO)CC=CC1	34337589	RUHAWWJUERMTEW-UHFFFAOYSA-N	128.171	0.307	0	40	ACAB	
Cc1cnc2nc(CC(=O)O)nn2c1	35655493	ZTMNRZXEKWNFHQ-UHFFFAOYSA-N	192.178	0.060	0	40	ACAB	
COC(CNCC1CC1)OC	37473107	NHGWIPBDFWJQFG-UHFFFAOYSA-N	159.229	0.605	0	40	ACAB	in-vitro
CC(C)(NC(=O)C1CC1)C(=O)O	39135892	NDAQBUACFPQOAW-UHFFFAOYSA-N	171.196	0.376	0	40	ACAB	
COC(=O)CNC1=NCCCC1	40163965	XYEYFAXPBQIWGV-UHFFFAOYSA-N	170.212	0.331	0	40	ACAB	
Cc1ccc(N)cc1S(C)(=O)=O	53734362	KGJPTUKXABCZOR-UHFFFAOYSA-N	185.248	0.981	0	40	ACAB	in-vitro
O=C1C[C@H](c2ccncc2)CN1	58517891	NGECHVBQXAJIFW-QMMMGPOBSA-N	162.192	0.685	0	40	ACAB	
O[C@]1(Cc2ccccc2)CCNC1	62716688	GPUVEPPJCNADBH-NSHDSACASA-N	177.247	0.954	0	40	ACAB	
CNc1cc(C)c(CN)cn1	72223052	NMKKPYBPGOVJOM-UHFFFAOYSA-N	151.213	0.890	0	40	ACAB	
CS(=O)(=O)c1ccc(CN)s1	75772143	HBWPQQXFWIVESS-UHFFFAOYSA-N	191.277	0.610	0	40	ACAB	in-vitro
NC1CC2(CCNCC2)C1	75824175	LQZWTOSNZDCFCP-UHFFFAOYSA-N	140.230	0.477	0	40	ACAB	
Clc1ncnc2c1CNC2	84227156	OMWQQYBSBGXLIG-UHFFFAOYSA-N	155.588	0.733	0	40	ACAB	
COC(=O)c1cc2c([nH]1)CCC2=O	91301612	PIGXMHQRVXEDIW-UHFFFAOYSA-N	179.175	0.930	0	40	ACAB	
COc1nc(C)c(C=O)c(C)n1	95830045	RHWWIHVZXGXSPM-UHFFFAOYSA-N	166.180	0.915	0	40	ACAB	
OCc1nc(Br)c[nH]1	95830270	ABAMLDFAOYYEGL-UHFFFAOYSA-N	177.001	0.665	0	40	ACAB	in-vitro
CC(C)C(=O)N1C[C@H]2CON[C@H]2C1	96082171	YZVQCFVQQRULIG-YUMQZZPRSA-N	184.239	0.004	0	40	ACAB	
C[C@@H]1Oc2ncccc2[C@@H]1O	97463371	XMAKKSZPTPYUKA-CAHLUQPWSA-N	151.165	0.896	0	40	ACAB	
COC(=O)[C@H]1[C@H]2C[C@H]3[C@@H](C2=O)[C@@H]31	102179877	JSISJOWGBCKCEN-GKHCUFPYSA-N	166.176	0.240	0	40	ACAB	
CCN1CCC[C@]2(C[C@@H](N)CCO2)C1	110751538	JPYMEQHASPOPAV-QWRGUYRKSA-N	198.310	0.979	0	40	ACAB	
Nc1ccnc([C@H]2CCNC(=O)C2)c1	199778815	VJJKTUAZRSRRTA-ZETCQYMHSA-N	191.234	0.657	0	40	ACAB	
CN(C(=O)[C@H]1CC1(C)C)[C@@H]1CCNC1	221286355	ASIHVYOLHPUGGV-RKDXNWHRSA-N	196.294	0.853	0	40	ACAB	
Cc1cncc(O[C@@H]2CCNC2)n1	225221344	WXPWRYIOJIFOFF-MRVPVSSYSA-N	179.223	0.526	0	40	ACAB	
N[C@H]1CCC12CCNCC2	584907310	CCIGTPWIGSZLRT-ZETCQYMHSA-N	140.230	0.477	0	40	ACAB	
COc1nc(C)nc(N(C)C(C)=O)n1	494205	FNPKHHPYHOUIDW-UHFFFAOYSA-N	196.210	0.171	0	40	ACAB	
OC[C@@H]1Cc2ccccc2[C@@H]1O	507210	NVDVBBPSEMNODG-WCBMZHEXSA-N	164.204	0.885	0	40	ACAB	
C1CCN(C2=NCCN2)CC1	1583770	VTFBXEKWMRUIOW-UHFFFAOYSA-N	153.229	0.432	0	40	ACAB	
CN1[C@@H]2CC[C@@H](O)[C@H]1CC2	1585379	MPWKJKJYJHDFLV-XLPZGREQSA-N	141.214	0.604	0	40	ACAB	
CCOC(=O)[C@H]1SCC[C@]1(C)O	1639267	MWFFELQLOAOZSY-SVRRBLITSA-N	190.264	0.806	0	40	ACAB	
C[C@@H]1C[C@H](CN)C[C@@H](CO)C1	2385754	OCRWQOBBCGSFAT-VGMNWLOBSA-N	157.257	0.990	0	40	ACAB	
CCOC(=O)[C@@H]1CC=CN1C(C)=O	3846726	YSYAJSRTFSDXAT-QMMMGPOBSA-N	183.207	0.684	0	40	ACAB	
CC(C)(CO)NC(=O)c1cccnc1	6306518	MTHRDADBZNHTLZ-UHFFFAOYSA-N	194.234	0.582	0	40	ACAB	
N[C@@](F)(Cc1ccccc1)C(=O)O	8618664	WYWLYZBQCIXWEU-VIFPVBQESA-N	183.182	0.938	0	40	ACAB	
CC(C)c1cc(C(=O)O)nc(=O)[nH]1	11903871	IBNOXNVZEQCGHI-UHFFFAOYSA-N	182.179	0.592	0	40	ACAB	
N[C@@]1(C(=O)O)C[C@H]1C(F)(F)F	12506683	XYADPSWBCYPNKY-FONMRSAGSA-N	169.102	0.351	0	40	ACAB	
Cc1nn(C)cc1/C=C/[N+](=O)[O-]	16957721	ZLPQECQXOSYESI-ONEGZZNKSA-N	167.168	0.976	0	40	ACAB	
CCCCCCS(=O)(=O)NN	19690983	YOSRAPGXBADCSA-UHFFFAOYSA-N	180.273	0.360	0	40	ACAB	
COc1cc(CN)ccc1OCCO	19966561	ISZLTWFKYDQRHQ-UHFFFAOYSA-N	197.234	0.525	0	40	ACAB	
C[C@H](NC(=O)c1ccccn1)C(=O)O	21951228	PDGMKIQFTNALCB-LURJTMIESA-N	194.190	0.285	0	40	ACAB	
COCCN1[C@@H](C)CNC[C@H]1C	22910983	NHGOZVXVXAQQMC-DTORHVGOSA-N	172.272	0.315	0	40	ACAB	in-vitro
OCCCCn1cccn1	35650050	QWLMOHMFSULFNE-UHFFFAOYSA-N	140.186	0.656	0	40	ACAB	
C[C@@H]1CCCN([C@H](C)C(N)=O)C1	36426219	PNFJLSHWBWNVQQ-HTQZYQBOSA-N	170.256	0.592	0	40	ACAB	
CCNCc1cc[nH]n1	36899936	HXZODRZNMSFGLZ-UHFFFAOYSA-N	125.175	0.519	0	40	ACAB	
CC[C@@H](NC(C)C)C(=O)O	37183263	ZRQOLCFROPHFOA-ZCFIWIBFSA-N	145.202	0.848	0	40	ACAB	in-vitro
O=C1CCN(CC(F)F)CC1	37755988	DYLIPBUMUVWHAZ-UHFFFAOYSA-N	163.167	0.916	0	40	ACAB	in-vitro
O[C@@H]1COC[C@@H]1Nc1ccccc1F	37880167	CVNOFSHQUSGUCO-VHSXEESVSA-N	197.209	0.997	0	40	ACAB	
COC(=O)CC(=O)c1cnccn1	39262831	UWIAEBPGRWAKSD-UHFFFAOYSA-N	180.163	0.222	0	40	ACAB	
C[C@@H](c1ccccc1)[C@@H](N)C(N)=O	41085124	BUQIBZOVGKPKSN-IONNQARKSA-N	178.235	0.603	0	40	ACAB	in-vitro
C[C@@H](CO)N[C@@H]1CCCSC1	61573008	NEOUJPUMKRAYHS-JGVFFNPUSA-N	175.297	0.852	0	40	ACAB	
CC(C)n1cnnc1[C@H]1CCNC1	62132790	MADRRSCUQPBLJK-QMMMGPOBSA-N	180.255	0.936	0	40	ACAB	
NCCc1cn(-c2ccccc2)nn1	72155226	VLJOAZVSNFYOAR-UHFFFAOYSA-N	188.234	0.769	0	40	ACAB	
CCNC[C@H]1CCN(C(C)=O)C1	79437348	MGMOEOVKLHXHNU-SECBINFHSA-N	170.256	0.464	0	40	ACAB	
Cn1c(CN)nc2cccnc21	82404804	JCLJGQJDGHEXKW-UHFFFAOYSA-N	162.196	0.427	0	40	ACAB	in-vitro
O[C@H]1COC[C@@H]1c1ccccn1	85398624	LHBWBYFEMCDXMW-APPZFPTMSA-N	165.192	0.556	0	40	ACAB	
C[C@@H]1C[C@@H](N)CC[C@H]1O	90136842	GEVHPGXCGOVPDK-DSYKOEDSSA-N	129.203	0.495	0	40	ACAB	
CCOC(=O)c1nn(C)cc1C=O	95883576	OPBYCPSBPGSNCJ-UHFFFAOYSA-N	182.179	0.409	0	40	ACAB	in-vitro
C[C@@]12C[C@@H](C(=O)O)N[C@@H]1CCCC2=O	95951556	OVBXFGSTJULYNF-NYNCVSEMSA-N	197.234	0.561	0	40	ACAB	
NCC(=O)OC1CCCCC1	97922846	MFXJVHXNGXYJGH-UHFFFAOYSA-N	157.213	0.821	0	40	ACAB	in-vitro
O[C@@H]1C[C@H]2[C@H]3[C@H]4[C@H]1[C@H]1[C@H](O)C[C@H]4[C@H]3[C@H]12	104291704	ISGSXXAFZPIHMC-NWRDUWNISA-N	192.258	0.486	0	40	ACAB	
CNCC[C@@H]1CCCN1C	104708936	FGVPCGSDRQMLTB-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
C[C@@H]1CNC[C@@H](F)C1	107259333	VMUOKGGRSYSNOW-WDSKDSINSA-N	117.167	0.954	0	40	ACAB	
C[C@@H]1C[C@@H](CN)C(=O)N(C)C1	217545134	YMBXJJNRACTPPT-RQJHMYQMSA-N	156.229	0.060	0	40	ACAB	
Oc1ccccc1N[C@H]1COC[C@@H]1O	585382468	OEOCGYANBDAODD-WPRPVWTQSA-N	195.218	0.564	0	40	ACAB	
OC[C@@H]1CC(c2cccnc2)=NO1	64729	NEIUZRTXSGJRPA-QMMMGPOBSA-N	178.191	0.567	0	40	ACAB	
NCCC(=O)c1cc(O)ccc1N	895834	JANBBPTXDKFOQR-UHFFFAOYSA-N	180.207	0.506	0	40	ACAB	endogenous,in-man
CC(C)(C)n1nnc(CC(=O)O)n1	1417399	URSSTWXROXJVIZ-UHFFFAOYSA-N	184.199	0.055	0	40	ACAB	
CC(=O)NCC1CCN(C(C)=O)CC1	1674038	WHVWPKKJFWEMSM-UHFFFAOYSA-N	198.266	0.381	0	40	ACAB	
O=C(CO)OC1CCCCC1	1695291	SYNLVXCQXYVPOA-UHFFFAOYSA-N	158.197	0.855	0	40	ACAB	
C[C@]1(C(=O)O)C[C@H]1C(=O)O	4862949	CUXGZYHWQYTLKE-DZSWIPIPSA-N	144.126	0.182	0	40	ACAB	
c1coc(CNc2nn[nH]n2)c1	7602084	FZFFHGUCXDFODZ-UHFFFAOYSA-N	165.156	0.405	0	40	ACAB	
Cc1ccccc1CNC(=O)[C@H](C)N	11957401	QFWLRMOBYLVBGN-VIFPVBQESA-N	192.262	0.958	0	40	ACAB	
Cc1ccn(CCCO)n1	12357728	KSFGYOOKNPKWMY-UHFFFAOYSA-N	140.186	0.574	0	40	ACAB	
C/C=C/[C@@H]1OC(=O)C=C[C@H]1O	14653070	OKDRUMBNXIYUEO-DIZYNNQWSA-N	154.165	0.405	0	40	ACAB	
CCn1ccc(CN2CCNCC2)n1	22763309	WWORCSRYHNDBSR-UHFFFAOYSA-N	194.282	0.308	0	40	ACAB	
Cn1ccnc1CF	38234568	AVGZLZPDHPUPHK-UHFFFAOYSA-N	114.123	0.890	0	40	ACAB	
O[C@H]1CCN(CC[C@@H]2CCCNC2)C1	42783348	ITCKZTXYVNOKOQ-QWRGUYRKSA-N	198.310	0.443	0	40	ACAB	in-vitro
CC(=O)c1cc[nH]c(=O)c1	45795851	XRXOPYHKDDAWCU-UHFFFAOYSA-N	137.138	0.578	0	40	ACAB	in-vitro
COC(=O)[C@H](O)c1cccc(O)c1	50974497	RVYFNXLEGMCKGN-MRVPVSSYSA-N	182.175	0.599	0	40	ACAB	
c1cnc(S[C@@H]2CCNC2)nc1	51784059	VCHGIBWDBYAFQI-SSDOTTSWSA-N	181.264	0.931	0	40	ACAB	
C[C@H](O)CNCC1CCOCC1	52172074	IKDRJRRPXBJULT-QMMMGPOBSA-N	173.256	0.383	0	40	ACAB	
C1CN[C@H]2COC[C@H]2C1	59396892	ZZWFAKPWUUTAEQ-RQJHMYQMSA-N	127.187	0.385	0	40	ACAB	
OCc1nc2c(s1)COCC2	61802235	RRLUOWJTXAELAR-UHFFFAOYSA-N	171.221	0.708	0	40	ACAB	
O=S1(=O)CCN[C@H]2CCCC[C@@H]21	68590038	JJYGRMQMWFERJD-YUMQZZPRSA-N	189.280	0.316	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCCc2[nH]ncc21	74941675	QCTOLZCFRFGINX-RXMQYKEDSA-N	166.180	0.914	0	40	ACAB	in-vitro
O=C1N=CCC(=S)N1	100048762	HDDSBNFCTHCYNS-UHFFFAOYSA-N	128.156	0.498	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]2CC[C@@H]1N2	100133763	PZYIEJIXPMWKPS-RNJXMRFFSA-N	169.224	0.690	0	40	ACAB	
N[C@H](C(=O)O)[C@H]1C[C@H]2C=C[C@H]1C2	100913924	IHDSFYHRZSBSGS-XAMCCFCMSA-N	167.208	0.611	0	40	ACAB	
Nc1csc(N2CC[C@H](O)C2)n1	103694686	RDBKYHVSBNJNCM-YFKPBYRVSA-N	185.252	0.296	0	40	ACAB	
CC12C3[C@@H]4[C@H]3[C@H]3C(O)[C@H]4[C@H]1[C@@H]32	104280780	QCRQAKPKBQFYMW-JWAMISRPSA-N	148.205	0.735	0	40	ACAB	
NNc1ccccc1CO	104565631	CIQVTGTYPWWZBD-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	
CC(C)[C@H](N)CF	104648181	ZRJYSDSGKGRTJF-RXMQYKEDSA-N	105.156	0.939	0	40	ACAB	
CC[C@H]1C(=O)OC(=O)N1C	168935700	GGDJJQMZQHQPGM-BYPYZUCNSA-N	143.142	0.374	0	40	ACAB	
CC1(C)C[C@@H]1C(=O)NC1COC1	232824010	BDUVQQVFVOKHBO-SSDOTTSWSA-N	169.224	0.548	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@H]1[C@@H]2C(=O)O	238833223	ADRXIUGRBQVNBG-MVIOUDGNSA-N	155.197	0.444	0	40	ACAB	
CCn1cc([C@H](C)NC)nn1	306273445	ZNYBPMVXGGLMFQ-LURJTMIESA-N	154.217	0.578	0	40	ACAB	
NC1CCN(c2cnnc(O)c2)CC1	306666628	ZYNAXKDERNFCMN-UHFFFAOYSA-N	194.238	0.110	0	40	ACAB	
NC(=O)[C@H]1C[C@H]1C1CCNCC1	307665135	AMKIVPMPOIOXOM-YUMQZZPRSA-N	168.240	0.107	0	40	ACAB	
NCc1cn(C2CCSCC2)nn1	409425774	MVXWIXXBLVVDAC-UHFFFAOYSA-N	198.295	0.805	0	40	ACAB	
O[C@H]1CC[C@H]1F	575447717	NRJPDTSRPYWKAA-DMTCNVIQSA-N	90.097	0.479	0	40	ACAB	
O=C(N[C@H]1CC[C@H]1O)c1ccncc1	585297593	HBIHKQSPGHSNTC-DTWKUNHWSA-N	192.218	0.335	0	40	ACAB	
CC(=O)c1cc(C(=O)O)c(N)cc1O	157995	RFJGMYWLVDNFMT-UHFFFAOYSA-N	195.174	0.875	0	40	ACAB	
COCC(=O)Nc1cc(C)on1	339684	RBIQXCOPDBHDEK-UHFFFAOYSA-N	170.168	0.568	0	40	ACAB	
C=COC(N)=O	1720047	LVLANIHJQRZTPY-UHFFFAOYSA-N	87.078	0.225	0	40	ACAB	in-vitro
NCCCC(=O)Nc1ccncc1	2009623	IDEFTWXZLWVDQB-UHFFFAOYSA-N	179.223	0.759	0	40	ACAB	
CC(=O)Nc1sccc1C(N)=O	4275719	GQTVFFSGTYGONS-UHFFFAOYSA-N	184.220	0.805	0	40	ACAB	
O=C(O)[C@@H]1CCc2snnc2C1	6361484	MEWXCAVPTXQJBS-SCSAIBSYSA-N	184.220	0.728	0	40	ACAB	
O=[P@@H](O)c1ccsc1	6599421	MWOCQNSAEMWJGF-UHFFFAOYSA-N	148.123	0.840	0	40	ACAB	
C[C@@]1(C(F)(F)F)NC(=O)NC1=O	6668073	NUTFDISMZVUEBO-SCSAIBSYSA-N	182.101	0.147	0	40	ACAB	
Cc1nc(=O)c(CCC(=O)O)c(C)[nH]1	7370768	LEQWIISCIONADN-UHFFFAOYSA-N	196.206	0.404	0	40	ACAB	
NCCCn1c(=O)oc2ccccc21	19283123	SBXDGSKFXAJKMA-UHFFFAOYSA-N	192.218	0.943	0	40	ACAB	
C=CC(=O)N1CCC(C(=O)O)CC1	19432151	XBUIBIHOIQNJQG-UHFFFAOYSA-N	183.207	0.496	0	40	ACAB	in-vitro
CCCN1C[C@@H]2CNC[C@@H](C2)C1	19723319	VBFYEJDOFOJPRM-AOOOYVTPSA-N	168.284	0.938	0	40	ACAB	
O=C1N[C@H](c2ccccc2)[C@@H]1O	34370191	FBZSDKXFQUKDLD-SFYZADRCSA-N	163.176	0.218	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]2CCN1C2	34784233	VOTUVXPAUKQGFP-SFYZADRCSA-N	169.224	0.644	0	40	ACAB	
O=C(CC(F)(F)F)N[C@@H]1CCNC1	36287002	MJRGNMIPXMVHHD-RXMQYKEDSA-N	196.172	0.417	0	40	ACAB	in-vitro
CC[C@@H](CO)NCC1CCOCC1	52172065	YDBCWNHJJGOSPS-JTQLQIEISA-N	187.283	0.774	0	40	ACAB	
CC(=O)N1CCNC(C)(C)C1	62566312	XVWBIXSBHLGBBA-UHFFFAOYSA-N	156.229	0.217	0	40	ACAB	in-vitro
O=C1Nc2ccccc2C[C@@H]1O	80808594	PQWZRNGGWFFQDI-QMMMGPOBSA-N	163.176	0.542	0	40	ACAB	in-vitro
O=C1CCCC[C@@H]1[C@H]1COCCN1	82162917	NCQBNMVGQRGUHD-RKDXNWHRSA-N	183.251	0.734	0	40	ACAB	in-vitro
CS(=O)(=O)c1cc(C(=O)O)co1	84239199	SLNQKUYTZDEGHA-UHFFFAOYSA-N	190.176	0.381	0	40	ACAB	
CC1(C)CNC[C@H](CC(=O)O)O1	87204773	ONGVAFMXVCXFMU-LURJTMIESA-N	173.212	0.228	0	40	ACAB	
C[C@H]1COC[C@H](C)C1N	95090999	BGRSQOFAZYANPI-WDSKDSINSA-N	129.203	0.616	0	40	ACAB	
CC(C)n1ccc(=O)c(CN)c1	96529576	JBJNGGSIGJHHAD-UHFFFAOYSA-N	166.224	0.888	0	40	ACAB	
CN(C)[C@H]1CC[C@H](NCCO)CC1	100178161	PGIZWTMEICMNQL-AOOOYVTPSA-N	186.299	0.441	0	40	ACAB	
CN[C@@H]1CN2CCC[C@H]1C2	101724957	GFMMSNGTERVIEM-JGVFFNPUSA-N	140.230	0.300	0	40	ACAB	
Cc1ccnc2cc(N)nn12	104638216	XUNLEYZGUNFSAK-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CCOc1cc(C=O)ncn1	107325400	JXLCBDSSTOZHKZ-UHFFFAOYSA-N	152.153	0.688	0	40	ACAB	
CCOC(=O)C[C@H]1COCCO1	117656871	LBDCNRRTOHEAKR-ZETCQYMHSA-N	174.196	0.355	0	40	ACAB	
CN(C)CC1(O)CCOCC1	123770358	SGYCDGOIENMVOI-UHFFFAOYSA-N	159.229	0.090	0	40	ACAB	
c1n[nH]cc1[C@H]1CCOC1	585146574	LWCNNMRHNQFZND-LURJTMIESA-N	138.170	0.914	0	40	ACAB	
Cc1ccc(O[C@@H]2CCOC2)nn1	585650617	CGHHKPAOLUJTTK-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
COc1cc[n+](C)cc1	410028	DLIGKOAPHNHTTL-UHFFFAOYSA-N	124.163	0.520	0	40	ACAB	
CCOCC1OCCCO1	1590521	CZVLSAZJEUBBGE-UHFFFAOYSA-N	146.186	0.786	0	40	ACAB	
Cc1cc[n+](F)c(S(=O)(=O)O)c1	2560098	CZLMNRIAOUVXNU-UHFFFAOYSA-O	192.191	0.262	0	40	ACAB	
c1ccc(Nc2nn[nH]n2)cc1	4058688	JJGVUQXLNNGWPZ-UHFFFAOYSA-N	161.168	0.943	0	40	ACAB	
N[C@H](C(=O)O)C1=CCC=CC1	4977640	JBJJTCGQCRGNOL-ZETCQYMHSA-N	153.181	0.675	0	40	ACAB	
N=c1nc2c(=O)c3ccccc3c-2n1	5669038	IFLYZGMZZIPCQE-UHFFFAOYSA-N	183.170	0.450	0	40	ACAB	
O=C1CCN2CCC[C@H]1C2	5849947	SAFJJNGLNXXSMQ-ZETCQYMHSA-N	139.198	0.671	0	40	ACAB	in-vitro
Nc1ccco1	6093512	UTVVREMVDJTZAC-UHFFFAOYSA-N	83.090	0.862	0	40	ACAB	
Cc1cc(NC(=O)[C@@H](N)C(C)C)no1	11953899	QSVLEIWBYWIUPM-QMMMGPOBSA-N	197.238	0.905	0	40	ACAB	
NC(=O)Cn1c(C2CC2)n[nH]c1=S	12505323	YEKSOCPVAZTSBW-UHFFFAOYSA-N	198.251	0.303	0	40	ACAB	in-vitro
Nc1cc(F)c2c(C(=O)O)[nH]nc2c1	14983883	VMQHPGQGNLVKCC-UHFFFAOYSA-N	195.153	0.982	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c([C@@H]2CCCNC2)n1	19118186	LYHHOFKJUMPEBV-MRVPVSSYSA-N	193.250	0.545	0	40	ACAB	
CC[C@@]1(C)C[C@]2(CCO1)CNCCN2	19363345	ROHPOJQPAAMVIN-WDEREUQCSA-N	198.310	0.897	0	40	ACAB	biogenic
c1cnc2[nH]nc(C3CNC3)c2c1	19686512	KKWJJHDKDRSSKB-UHFFFAOYSA-N	174.207	0.645	0	40	ACAB	
CN(C)CCO[C@@H]1CCCNC1	19965410	NGUBMOCEKSVMNB-SECBINFHSA-N	172.272	0.317	0	40	ACAB	in-vitro
COc1ccc(C(=O)O)cc1CN	22200826	QMVCGICZFGDQEM-UHFFFAOYSA-N	181.191	0.852	0	40	ACAB	
C1CC([C@@H]2CNCCO2)C1	23890673	YTPPDLPMYCHVGL-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	in-vitro
C[C@@H]1CCCC[C@@]1(N)CN	35676974	CFCWMFSNNMJUNE-HTQZYQBOSA-N	142.246	0.853	0	40	ACAB	in-vitro
Cc1[nH]ncc1CO	37461729	HVLNVBVNWISWQC-UHFFFAOYSA-N	112.132	0.210	0	40	ACAB	in-vitro
N[C@H]1Cc2cccnc2C1	39050099	FEBSOMPLLSUUSE-ZETCQYMHSA-N	134.182	0.508	0	40	ACAB	
C[C@@]1(C(N)=O)CCCCN1	39064156	UJJZRIQSYSSYFS-ZETCQYMHSA-N	142.202	0.004	0	40	ACAB	in-vitro
CC(C)N1C[C@H]2C[C@@H]1CN2	39078696	FUMTXFNRSOTREL-HTQZYQBOSA-N	140.230	0.441	0	40	ACAB	
CC(C)(C)n1ncnc1N	54404521	CTVKXSFYBWIMAL-UHFFFAOYSA-N	140.190	0.615	0	40	ACAB	in-vitro
Cc1c(N)[nH]c(=S)[nH]c1=O	62716625	XLYWXDGAZVJZNJ-UHFFFAOYSA-N	157.198	0.323	0	40	ACAB	
N[C@@H]1CCC[C@@H]1n1cnnc1	63178141	DITMBZFQBXFPMH-RQJHMYQMSA-N	152.201	0.330	0	40	ACAB	
O[C@@H]1CN[C@H]([C@@H]2CCCOC2)C1	69970858	LBTXLKFGHXHZMQ-VGMNWLOBSA-N	171.240	0.136	0	40	ACAB	
Nc1ccc(/C=C\C(=O)O)cn1	71606797	RKTFOZFRTWRSLT-RQOWECAXSA-N	164.164	0.762	0	40	ACAB	
CCc1cc(CC(=O)O)on1	74342776	OVSOGXVBYITXGI-UHFFFAOYSA-N	155.153	0.864	0	40	ACAB	
CC(C)[C@H]1CNC(=O)[C@@H]1C(=O)O	75567777	ULAUZFBMDVOSRL-PHDIDXHHSA-N	171.196	0.089	0	40	ACAB	
COC(=O)[C@@H]1C(=O)C[C@H]2CC[C@@H]1N2C	75629465	WXEMSGQRTGSYOG-FJXKBIBVSA-N	197.234	0.211	0	40	ACAB	
NNc1ncncc1Br	78720702	CGJWBORAUALYIH-UHFFFAOYSA-N	189.016	0.525	0	40	ACAB	
CCOC(=O)[C@H](N)[C@H]1CCCOC1	82581617	VARAPWDGWYVCRM-JGVFFNPUSA-N	187.239	0.303	0	40	ACAB	in-vitro
CCCOC(=O)CC1OCCO1	85652280	SLLPAYLWKZUVDU-UHFFFAOYSA-N	174.196	0.703	0	40	ACAB	
COCc1cc(N)nc([C@@H](C)OC)n1	86590769	IPFXNWFMMFFFCP-ZCFIWIBFSA-N	197.238	0.913	0	40	ACAB	
COC1(c2cnn(C)c2)CCNCC1	96525681	NDHRCMIPMXTURD-UHFFFAOYSA-N	195.266	0.645	0	40	ACAB	
COCCN[C@@H]1CCO[C@H]1C	98096618	TYEVHLJAVSOONI-JGVFFNPUSA-N	159.229	0.400	0	40	ACAB	in-vitro
C[C@@]1(CCN)COCCO1	107116492	OTSAOWYLMREUCJ-SSDOTTSWSA-N	145.202	0.141	0	40	ACAB	
CC(C)N1C[C@@H](O)C[C@@H]1C	107218398	XTBRTPMIUKLFRC-YUMQZZPRSA-N	143.230	0.850	0	40	ACAB	
CC(C)[C@H]1OCCO[C@H]1C(=O)O	217697313	AELMDNWWHYABKB-RNFRBKRXSA-N	174.196	0.511	0	40	ACAB	
O=C(Cn1cncn1)N1CC=CCC1	238883596	PRGALSBIMWZRFH-UHFFFAOYSA-N	192.222	0.067	0	40	ACAB	
O=C(C1CCC1)N1CC[C@@H]2O[C@@H]2C1	252497654	QMCOVCZNOZKHIA-DTWKUNHWSA-N	181.235	0.786	0	40	ACAB	
CCc1c[nH]c(N)c1C(N)=O	257198295	YFFPSGSXFFAUSU-UHFFFAOYSA-N	153.185	0.258	0	40	ACAB	
O[C@@H]1CC[C@H]1NC1CC1	575538386	QVCWGVTWULWYDO-RNFRBKRXSA-N	127.187	0.262	0	40	ACAB	
O=c1cc2c(nn1CCO)CCCC2	585385159	QKLLIXOXIIITHW-UHFFFAOYSA-N	194.234	0.114	0	40	ACAB	
CN1CC(=O)N(C[C@@H]2C=CCC2)C1=O	925063988	ITCZZSMYCYMVRL-MRVPVSSYSA-N	194.234	0.847	0	40	ACAB	
CC(C)(C)C(=S)NN	157865	GJDKDYJNYVBZRZ-UHFFFAOYSA-N	132.232	0.823	0	40	ACAB	
O=C1NCCC[C@@H]1C(=O)N1CCCC1	192425	ZYGWWZZWDUWLPQ-QMMMGPOBSA-N	196.250	0.135	0	40	ACAB	
Nc1nc[nH]c(=S)c1NC=O	1692278	AAOWNUIHRMLOAX-UHFFFAOYSA-N	170.197	0.290	0	40	ACAB	
CCN1C(=O)C=C(C)C1=O	2010949	NKHIHGVHWGKXMQ-UHFFFAOYSA-N	139.154	0.321	0	40	ACAB	in-vitro
Nc1cc(F)ccc1-n1cnnn1	2538732	HSOXEAYKALRKLH-UHFFFAOYSA-N	179.158	0.384	0	40	ACAB	
C[C@@H]1CC[C@](N)(C(=O)O)C1	3650795	APKKGYQCZMFHHP-IYSWYEEDSA-N	143.186	0.589	0	40	ACAB	
CC1=C(C)[C@@H](O)OC1=O	3847997	NVXHBLAEBCZZHH-YFKPBYRVSA-N	128.127	0.198	0	40	ACAB	
CC(C)(O)[C@@H]1CC[C@](C)(O)[C@H](O)C1	5881073	KANCZQSRUGHECB-MRTMQBJTSA-N	188.267	0.669	0	40	ACAB	endogenous,in-man
CC(C)N[C@@H]1CCC[C@@H]1O	16940961	AZUSHKCNISJDDH-SFYZADRCSA-N	143.230	0.898	0	40	ACAB	
Cc1cc(=O)[nH]cc1N	21982037	WDVHXXCUHYQXJP-UHFFFAOYSA-N	124.143	0.266	0	40	ACAB	in-vitro
O=C1OCC[C@H]1C(=O)c1cccnc1	22057616	NVHJLYJXRFFCQV-QMMMGPOBSA-N	191.186	0.827	0	40	ACAB	in-vitro
Nn1nc(C(F)(F)F)nc1S	27642976	IAEBJXTWRBDUEQ-UHFFFAOYSA-N	184.146	0.299	0	40	ACAB	
O=Cc1cccc2c(=O)[nH]cnc12	30677856	MWUSSNLJNRRHBK-UHFFFAOYSA-N	174.159	0.736	0	40	ACAB	
N[C@H](CO)[C@@H](O)C1CCCCC1	32301836	DKAWCXNITOXQFI-BDAKNGLRSA-N	173.256	0.247	0	40	ACAB	
O=C(O)c1ccc2n[nH]nc2c1O	36474087	GUZXAEROJNNLIT-UHFFFAOYSA-N	179.135	0.362	0	40	ACAB	
C[C@@H]1CN(C)[C@H](C)C[C@H]1NCCO	36908511	BWJLFQKKMQMOMN-OPRDCNLKSA-N	186.299	0.297	0	40	ACAB	
O=C(O)c1cc2c(cn1)OCO2	39058586	AZRROJDKRCFGNS-UHFFFAOYSA-N	167.120	0.509	0	40	ACAB	in-vitro
O=C1CCN2C(=O)CC[C@H]2C1	39210083	OSQAYXCDJAOMDA-LURJTMIESA-N	153.181	0.340	0	40	ACAB	in-vitro
CC(C)[C@H](NCC(F)(F)F)C(N)=O	41041954	DGQQBGQWRRKSNM-YFKPBYRVSA-N	198.188	0.648	0	40	ACAB	in-vitro
NCc1ccccc1N1CC[C@H](O)C1	42783816	LTBPBFJZHZJYOR-JTQLQIEISA-N	192.262	0.716	0	40	ACAB	
O=C(O)c1[nH]cc2c1COC2	45792894	SJRCMPLGSSJASF-UHFFFAOYSA-N	153.137	0.743	0	40	ACAB	
OCc1cn(-c2cccc(F)c2)nn1	52221237	VTRWXKRQCFFJJF-UHFFFAOYSA-N	193.181	0.899	0	40	ACAB	
O=C1N[C@H]2C=C[C@@H]1C=C[C@@H]1C[C@@H]12	71785484	UWBUMLKEJIIIDS-KZVJFYERSA-N	161.204	0.863	0	40	ACAB	
Cc1n[nH]c2nc(N)ncc12	72207110	ZQUUJAWEPOSJSF-UHFFFAOYSA-N	149.157	0.244	0	40	ACAB	
Cn1nc(C(F)(F)F)cc1C(N)=O	72209488	RGXJDXSOGHNPHB-UHFFFAOYSA-N	193.128	0.538	0	40	ACAB	
CCn1ncc(C(=O)O)c1O	72226497	UFKCNHBDJUHCNT-UHFFFAOYSA-N	156.141	0.307	0	40	ACAB	
O[C@@H]1CNC[C@H]1Cc1ccncc1	76602677	AJESPZGFZKCROB-NXEZZACHSA-N	178.235	0.204	0	40	ACAB	
CC(C)(C)OC(=O)N[C@H]1C[C@H]1N	77480777	XDHLWTHTPXBYLH-RITPCOANSA-N	172.228	0.611	0	40	ACAB	
CCO[C@H](C)C(=O)/N=c1/[nH]cc(C)[nH]1	79109956	QWLIZRCQLGLXHX-SSDOTTSWSA-N	197.238	0.504	0	40	ACAB	
C[C@H](c1ccccn1)N(C)C(=O)CN	79421792	YEPWPRRFGHWWQZ-MRVPVSSYSA-N	193.250	0.560	0	40	ACAB	
CC(=O)N1CCC[C@H](CNC2CC2)C1	79437496	GGHUJLJGKOTOCN-SNVBAGLBSA-N	196.294	0.997	0	40	ACAB	
CC(C)(C)C(=O)C[C@H](N)C(=O)O	82164296	CUZGPBLINPRZQL-YFKPBYRVSA-N	173.212	0.404	0	40	ACAB	in-vitro
c1onc2c1CNC2	82411859	AAKBJLBKEFORKA-UHFFFAOYSA-N	110.116	0.278	0	40	ACAB	
CCOC(=O)c1ccc(CN)cn1	83137606	UUHPCEHBXXFHDY-UHFFFAOYSA-N	180.207	0.717	0	40	ACAB	
COc1ccc(N2C[C@@H](N)C2=O)cc1	95348395	VAPILKCZGUCBSA-SECBINFHSA-N	192.218	0.369	0	40	ACAB	in-vitro
CN1C(=O)[C@@H](N)[C@@H]1c1cccc(F)c1	96526110	MOWKJDMCJAISNC-IUCAKERBSA-N	194.209	0.666	0	40	ACAB	
Cc1nc([C@@H]2CCNC2)no1	96862028	RFNIUBLYJWOZHO-ZCFIWIBFSA-N	153.185	0.455	0	40	ACAB	
C[C@H]1COCC[C@@H]1C(=O)O	98210252	CNDLZDNFSPMAQH-WDSKDSINSA-N	144.170	0.744	0	40	ACAB	in-vitro
O=c1cc(O)n2c(n1)SCCC2	100686140	KYBVGRAYMVVPPV-UHFFFAOYSA-N	184.220	0.445	0	40	ACAB	
CC1(C)C[C@H]1C(=O)NC1CCNCC1	165515106	YVJNHOZTUXBJTE-VIFPVBQESA-N	196.294	0.901	0	40	ACAB	
COC1CC([C@@H](C)N)C1	205862351	DKFOIRPDCCFCSK-GRQBKTHUSA-N	129.203	0.759	0	40	ACAB	
Nc1ccnc2c(Cl)cnn12	213466880	XJVIXRLVYSUGDW-UHFFFAOYSA-N	168.587	0.965	0	40	ACAB	
COc1ccc(CCO)nn1	217569645	BKDFOOSKGLYKPN-UHFFFAOYSA-N	154.169	0.020	0	40	ACAB	
CC(C)n1ncc(CO)n1	218258345	SZKUGFGRCZACKJ-UHFFFAOYSA-N	141.174	0.351	0	40	ACAB	
CS(=O)(=O)N1CCC(F)(F)CC1	221419368	FJTWOVAVNPYKOT-UHFFFAOYSA-N	199.222	0.677	0	40	ACAB	
O[C@H](C1CNC1)C(F)(F)F	231562026	AXUWKMPEIVRXHK-SCSAIBSYSA-N	155.119	0.129	0	40	ACAB	
COC(=O)C12CC(CCO)(C1)C2	238375160	KXKXBPHTIRVECF-UHFFFAOYSA-N	170.208	0.712	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2COC[C@@H]21	238633528	XHCMKCDMGJXYGI-JKUQZMGJSA-N	142.154	0.354	0	40	ACAB	
CC(C)C(=O)N1CC[C@H]2CNCC[C@@H]21	306137381	QUYZJEGMIAMVGF-UWVGGRQHSA-N	196.294	0.853	0	40	ACAB	
CCOC(=O)Cc1cc(=N)c(C)c[nH]1	396143985	XYTOUMHBRAPAAQ-UHFFFAOYSA-N	194.234	0.908	0	40	ACAB	
NC(=O)[C@@H]1CCCc2c[nH]nc2C1	575425855	YKQGRHQQMSPRSY-ZCFIWIBFSA-N	179.223	0.390	0	40	ACAB	
NS(=O)(=O)N1CCC2(CC1)CC2	575590633	ZNUZRKZQZGSMMV-UHFFFAOYSA-N	190.268	0.066	0	40	ACAB	
O=C(N[C@@H]1COC[C@@H]1F)C1CC1	585298941	USVKONQLVCKZNW-NKWVEPMBSA-N	173.187	0.250	0	40	ACAB	
CC(C)CNC(N)=O	399837	MQBITTBZTXUIPN-UHFFFAOYSA-N	116.164	0.311	0	40	ACAB	in-vitro
CCCCNC(=O)NC	1695682	SIVFQKCLFRMMSZ-UHFFFAOYSA-N	130.191	0.716	0	40	ACAB	
C[C@H](N)[C@H](O)c1ccccc1O	1843802	DNGMWKBHVLBBML-RCOVLWMOSA-N	167.208	0.773	0	40	ACAB	
C(CCN1CC1)CN1CC1	2454483	HFFRKVQROZGCQX-UHFFFAOYSA-N	140.230	0.398	0	40	ACAB	
CC(C)CNS(=O)(=O)N(C)C	2739454	NIVXPMKKFZNAPI-UHFFFAOYSA-N	180.273	0.038	0	40	ACAB	
N[C@]1(C(=O)O)CC2CC1C2	5217154	TTXIONZBSAQHGU-KGMSYRRLSA-N	141.170	0.198	0	40	ACAB	
O=C1N=N[C@@H]2NC=CN3C=CC=C1[C@@H]23	5662640	GUHYQRDBUMLYAM-YUMQZZPRSA-N	188.190	0.504	0	40	ACAB	
C[C@H](C(=O)O)[C@@H](C)O	6021105	VEXDRERIMPLZLU-IUYQGCFVSA-N	118.132	0.088	0	40	ACAB	endogenous,in-man
CC[C@H](C)n1cc(CNCCO)cn1	12398063	IYUZMSKURKXQBA-VIFPVBQESA-N	197.282	0.936	0	40	ACAB	
NC(=S)S/C=C\C(=O)O	17019763	XJJLMGSWJWYYOA-UPHRSURJSA-N	163.223	0.562	0	40	ACAB	
CC(C)(C)N1N[C@@H]1[C@@H]1NN1C(C)(C)C	19169024	PCVCMPOFRFEMRA-NEXWLTPJSA-N	198.314	0.876	0	40	ACAB	
COCCN1[C@H](C)CNC[C@H]1C	19801228	NHGOZVXVXAQQMC-RKDXNWHRSA-N	172.272	0.315	0	40	ACAB	in-vitro
CCC[C@H](N)[C@H](O)C1CC1	21398492	IVDBJLNKTYSLBG-JGVFFNPUSA-N	143.230	0.885	0	40	ACAB	
O=C(O)[C@H](O)Cc1cccc(O)c1	34618473	ZVQJWJJKDHMWQW-MRVPVSSYSA-N	182.175	0.380	0	40	ACAB	
NC(=O)[C@@H](N)c1ccc(F)cc1	37395574	CMFSFITWLXHVOP-ZETCQYMHSA-N	168.171	0.311	0	40	ACAB	
CCN1CCN(C)CC1	38893114	TXIOGJHPPVXTOY-UHFFFAOYSA-N	128.219	0.254	0	40	ACAB	
CCOC(=O)c1n[nH]cc1F	39058043	NOCRTGISAGQDJB-UHFFFAOYSA-N	158.132	0.726	0	40	ACAB	
C=CC(=O)N1CCC[C@@H](N)C1	41028188	PEXKXXDOKRZDFT-SSDOTTSWSA-N	154.213	0.122	0	40	ACAB	
CCC1=NNC(S)=NN1	49474176	NIPDRIOHDUTWBB-UHFFFAOYSA-N	144.203	0.104	0	40	ACAB	
c1cc(OCC2CCNCC2)ncn1	51869971	UBNNRDSBXLPPPS-UHFFFAOYSA-N	193.250	0.855	0	40	ACAB	
CN(C)[C@H](C(N)=O)c1ccccc1	58491939	ZKOHREWPLJVEKY-VIFPVBQESA-N	178.235	0.775	0	40	ACAB	
Cn1c(O)nc2csnc2c1=O	70451401	JQIRDWLQOMEJEW-UHFFFAOYSA-N	183.192	0.096	0	40	ACAB	
C[C@@H]1CC[C@@H](NN)C1	70989806	IKMMUVYSVDIQEB-PHDIDXHHSA-N	114.192	0.638	0	40	ACAB	
O=C(O)c1cc(-c2ccn[nH]2)n[nH]1	74306673	MBZZAESSKSTTJU-UHFFFAOYSA-N	178.151	0.498	0	40	ACAB	
O=C(O)c1cnc2c(c1)CNCC2	82397918	KQYYVBTZRZFHSW-UHFFFAOYSA-N	178.191	0.426	0	40	ACAB	
C[C@H](N)c1nc(=O)c2ccccc2[nH]1	82530200	HBVIYECEIAROEK-LURJTMIESA-N	189.218	0.943	0	40	ACAB	
O=C(O)[C@@H]1CCC2(C1)OCCO2	82867622	SJPCUMPAAUQLJX-ZCFIWIBFSA-N	172.180	0.614	0	40	ACAB	
NC(N=O)=C1C=CN(O)C=C1	90676745	DYPGYCQXSLMOIR-UHFFFAOYSA-N	153.141	0.655	0	40	ACAB	
Nc1ncnc(Cl)c1CO	95929119	PPNIIQPIWKPOLE-UHFFFAOYSA-N	159.576	0.205	0	40	ACAB	
O=C([C@@H]1C[C@]12CCNC2)N1CCCC1	96227082	DKRWOEDPNJZVNW-ONGXEEELSA-N	194.278	0.608	0	40	ACAB	
O=C1C[C@H]2CC[C@H](C1)N2O	100020466	IHBAYRYWEQNTGU-PHDIDXHHSA-N	141.170	0.572	0	40	ACAB	
COc1cccc([C@@H](C)NN)n1	104560138	GBEIHCQBTJSDCW-ZCFIWIBFSA-N	167.212	0.615	0	40	ACAB	
COC(=O)C1=C[C@@H](OC)O[C@H]1OC	142445338	TVAGUVQXWNNCPF-POYBYMJQSA-N	188.179	0.061	0	40	ACAB	
CCN[C@@H]1CCC[C@H]1N	164894586	DNUCHOPBDSEFEO-RNFRBKRXSA-N	128.219	0.476	0	40	ACAB	
NCCCOCc1cnc[nH]1	165109561	NNUFRXMLDBSQHG-UHFFFAOYSA-N	155.201	0.275	0	40	ACAB	
OC1CC2(CSC2)C1	215572632	SPUDVYMESPGEQM-UHFFFAOYSA-N	130.212	0.874	0	40	ACAB	
C[C@@H]1NCCC[C@@H]1C(=O)NC1CC1	217531216	LPABOCORWYQVNX-CBAPKCEASA-N	182.267	0.653	0	40	ACAB	
O=C(O)[C@H]1Cc2cn[nH]c2CS1	225800438	STCVDKJOMVNASH-ZCFIWIBFSA-N	184.220	0.652	0	40	ACAB	
Cn1cc(F)c(CO)n1	226012557	OOBSTDKPCIAXSW-UHFFFAOYSA-N	130.122	0.052	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2C[C@H](O)C[C@@H](C1)N2	265540965	WYGVLWZTSKDIMA-GJFBTZRYSA-N	199.250	0.051	0	40	ACAB	
CCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1C	97235	QIGPSVDEHSYSGF-CAHLUQPWSA-N	198.222	0.738	0	40	ACAB	
Cc1ccc(C(=O)O)c(N)c1O	901888	OYZONAXDAWHDMN-UHFFFAOYSA-N	167.164	0.981	0	40	ACAB	in-vitro
Nc1ccccc1C[C@@H](N)C(=O)O	1594971	DJZAVKNBQZFEAL-MRVPVSSYSA-N	180.207	0.223	0	40	ACAB	
CC(C)C[C@H](N)P(=O)(O)O	2047807	HGCAUCAWEADMPM-RXMQYKEDSA-N	167.145	0.495	0	40	ACAB	in-vivo
CC[C@H](C)OP(=O)(O)O	2047981	LRNMTOCGEKHHAH-BYPYZUCNSA-N	154.102	0.894	0	40	ACAB	
COC(=O)C1(C=C(C)C)OCCO1	3846661	CADPUFGVQYAEOW-UHFFFAOYSA-N	186.207	0.869	0	40	ACAB	
CCC(C)(C)[C@@H](N)C(=O)O	14967110	AQIFZAKDNFZWND-YFKPBYRVSA-N	145.202	0.835	0	40	ACAB	
COC(=O)c1cnn([C@H](C)C(=O)O)c1	20314353	MUJQGKGGEBRBOD-RXMQYKEDSA-N	198.178	0.315	0	40	ACAB	
O=Cc1cnn2c1NCCC2	24405373	AGEYKPIBIYCOOE-UHFFFAOYSA-N	151.169	0.511	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2CCO[C@@H]21	32629423	WWOUNQUZFPEFBG-YUPRTTJUSA-N	128.127	0.106	0	40	ACAB	
COC(=O)c1c(C)c(C)nn(C)c1=O	32752770	WLCWCLRAADQTNO-UHFFFAOYSA-N	196.206	0.184	0	40	ACAB	
CCC(N)(CC)CO	34273808	RJICLMDXEDUMAK-UHFFFAOYSA-N	117.192	0.496	0	40	ACAB	in-vitro
Cc1nc2c([nH]c1=O)CCCC2	34274599	BJDTUZNBSNKUPN-UHFFFAOYSA-N	164.208	0.957	0	40	ACAB	
O=C1OCCCN1[C@H]1CCCNC1	43373211	DOFBXWPQLUJDET-QMMMGPOBSA-N	184.239	0.581	0	40	ACAB	
O=C1N[C@@H]2[C@H]3C=CC=C[C@H](C3)[C@@H]12	45027821	BEIQTEOUJQTISS-BZNPZCIMSA-N	161.204	0.863	0	40	ACAB	
CON(C)C(=O)[C@@H]1C[C@H]1C	45795773	LNBSKUKOUFBCTO-PHDIDXHHSA-N	143.186	0.662	0	40	ACAB	
N[C@H]1C[C@H]1[C@@H]1CCOC1	51691329	MUNGNKIPLVDROV-VQVTYTSYSA-N	127.187	0.370	0	40	ACAB	
Nc1ccc2c(c1)CC[C@@H](CO)O2	57348686	MQWNHLIDPINOEX-VIFPVBQESA-N	179.219	0.955	0	40	ACAB	
O=C(O)C1=NOC2(CCOCC2)C1	66054944	WRSZOAVGXHWMNN-UHFFFAOYSA-N	185.179	0.397	0	40	ACAB	in-vitro
O=C(O)c1cnn(C[C@H]2CCOC2)c1	68954962	UQKYQQWGJAWMGD-SSDOTTSWSA-N	196.206	0.618	0	40	ACAB	
Cc1oncc1C(=O)N(C)C	70225451	DXZQWZDPIRRWEH-UHFFFAOYSA-N	154.169	0.685	0	40	ACAB	
N=C(N)c1cccc(F)n1	71186670	JCQILFOFJIJJIJ-UHFFFAOYSA-N	139.133	0.505	0	40	ACAB	
N[C@H]1C[C@]12CCOC2	76570240	FLOYYDIKPNIDQQ-WDSKDSINSA-N	113.160	0.124	0	40	ACAB	
NS(=O)(=O)c1cccc2[nH]cnc12	85385896	CVWSFHOJTJWNQM-UHFFFAOYSA-N	197.219	0.210	0	40	ACAB	
O[C@@H](C(F)F)C1CCNCC1	87687293	HTHMXVOSXCLPHC-ZCFIWIBFSA-N	165.183	0.612	0	40	ACAB	
C[C@@H]([C@H](N)C1CC1)S(C)(=O)=O	96524807	GNTXEGLLXMSUOA-FSPLSTOPSA-N	177.269	0.157	0	40	ACAB	
C1NC[C@H]2[C@@H]1[C@H]1CC[C@H]2O1	100650785	GPLRZNABQAUBOS-ULAWRXDQSA-N	139.198	0.383	0	40	ACAB	in-vitro
O=C(O)c1cccc2[nH]oc(=O)c12	108460251	HJRQDIDWKHJPEV-UHFFFAOYSA-N	179.131	0.819	0	40	ACAB	
C[C@]1(C(=O)O)CC[C@H](O)C1	114284826	LREMSHKDPPGKOV-FSPLSTOPSA-N	144.170	0.622	0	40	ACAB	
COC(=O)[C@H]1C=CC1	143076629	BZWAIHGCFIBCQL-YFKPBYRVSA-N	112.128	0.736	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1CNC	147157819	NGGMVIPSSCOBOS-NKWVEPMBSA-N	157.213	0.405	0	40	ACAB	
[B-](n1cccn1)n1cccn1	195985087	LRNMRYVYLGGNGX-UHFFFAOYSA-N	144.954	0.010	0	40	ACAB	
CC1(C)[C@H]2CC[C@@]1(N)[C@H](N)C2	256050458	FBPSPNPOGDYPSL-LKEWCRSYSA-N	154.257	0.851	0	40	ACAB	
Cc1nsc(N2CCOCC2)n1	306373731	OHSQROKGOXMLSS-UHFFFAOYSA-N	185.252	0.683	0	40	ACAB	
NC(=O)C(=O)NCCC1=CCCCC1	408933847	ALDHLRRWJFEALO-UHFFFAOYSA-N	196.250	0.478	0	40	ACAB	
O[C@H]1[C@H]2CC[C@H]1c1c[nH]nc1C2	575425648	VSZBSLUFJVSMFF-WATHFIQWSA-N	164.208	0.820	0	40	ACAB	
O[C@H]1CC[C@@H]1n1ccnc1	585298892	QGULLMCUBBDAMD-BQBZGAKWSA-N	138.170	0.579	0	40	ACAB	
COc1cc(OC)c2[nH]nnc2c1	642882538	JZZWCRCPZWSZDG-UHFFFAOYSA-N	179.179	0.975	0	40	ACAB	
CC(=O)N1N=C(N)S[C@@H]1C	870182	JOJTXKVVXPOYLX-SCSAIBSYSA-N	159.214	0.157	0	40	ACAB	
Cc1cc(N(C)C)nc(N(C)C)n1	1677623	CLUPKZJSRWUNHD-UHFFFAOYSA-N	180.255	0.917	0	40	ACAB	
O=C(NCCCO)c1cccnc1	2665458	DXFBTJMJKOUGFE-UHFFFAOYSA-N	180.207	0.194	0	40	ACAB	
O=[P@@H](O)c1ccccc1O	2807366	CNSKOSGUUUITAD-UHFFFAOYSA-N	158.093	0.485	0	40	ACAB	
NNc1cc[n+]([O-])c2ccccc12	3180039	BAPFHNHOCHZYGS-UHFFFAOYSA-N	175.191	0.759	0	40	ACAB	
CN1CCC(N(C)CCCCN)CC1	4226758	PRTITLGDICZAAR-UHFFFAOYSA-N	199.342	0.751	0	40	ACAB	
S=C1NCc2cncnc2N1	6499960	VEKYYWWMAREORV-UHFFFAOYSA-N	166.209	0.277	0	40	ACAB	
CSc1nc(O)c2cn[nH]c2n1	8684092	PDEMJBQWVFOIGO-UHFFFAOYSA-N	182.208	0.780	0	40	ACAB	
CC(C)(C)NC(=O)CCN	11755232	IWRPQMHTKWRIMR-UHFFFAOYSA-N	144.218	0.250	0	40	ACAB	in-vitro
C[C@@H](O)Cn1cccn1	12357651	VPFGKEVDZXXQAV-ZCFIWIBFSA-N	126.159	0.264	0	40	ACAB	in-vitro
Cc1cc(COCCC(=O)O)on1	12398803	LIRICWDZPHHESO-UHFFFAOYSA-N	185.179	0.974	0	40	ACAB	
CNC(=S)NC1CC1	13818316	GEDKEHNTDWYCGQ-UHFFFAOYSA-N	130.216	0.243	0	40	ACAB	in-vitro
O=C1CC[C@@H]2CNC[C@@H]2C1	18505534	SIJLFJVYRRRWLS-RQJHMYQMSA-N	139.198	0.575	0	40	ACAB	
COc1ccc(CCNN)cc1OC	19403281	UKZWZFZMTHTUMR-UHFFFAOYSA-N	196.250	0.710	0	40	ACAB	
NCCCNc1ncccn1	19488499	FHYDQGOVTLQZSZ-UHFFFAOYSA-N	152.201	0.237	0	40	ACAB	in-vitro
C[C@H]1CCCN(C(=O)C(=O)O)C1	20185063	PVOSNEINDNMSSD-LURJTMIESA-N	171.196	0.330	0	40	ACAB	in-vitro
C[C@H]1CN(CC[C@@H](C)N)C[C@@H](C)O1	22169952	KXDWRBIAWWLYMN-BBBLOLIVSA-N	186.299	0.833	0	40	ACAB	
C[C@H]1CNC[C@@H](C)N1CCN(C)C	22910991	HPISDENDJFRNNH-AOOOYVTPSA-N	185.315	0.230	0	40	ACAB	
NC(=O)CCc1csc(N)n1	26423713	TXUKUMHELBQYCI-UHFFFAOYSA-N	171.225	0.143	0	40	ACAB	in-vitro
Cc1nc(C2CC2)cc(=O)[nH]1	34131467	YWUKTCXFPCHIBZ-UHFFFAOYSA-N	150.181	0.956	0	40	ACAB	
CN1CCN([C@H]2CCCC[C@H]2O)CC1	37490558	XNPIZFXPYIILPL-WDEREUQCSA-N	198.310	0.537	0	40	ACAB	
Nc1ccc(CCO)c(F)c1	39088613	BEVRVCHESOADNI-UHFFFAOYSA-N	155.172	0.943	0	40	ACAB	
Cc1ccccc1[C@@H]1NC(=O)NC1=O	49806549	RBRCHMYEBAVDIS-QMMMGPOBSA-N	190.202	0.876	0	40	ACAB	in-vitro
CCn1ccnc1NN	50607990	FBFWIUBVTXQQCW-UHFFFAOYSA-N	126.163	0.189	0	40	ACAB	
O=C(O)C[C@H]1CCCS(=O)(=O)C1	68939359	ZBQZHPMNUYMXKR-ZCFIWIBFSA-N	192.236	0.286	0	40	ACAB	in-vitro
N[C@@H]1CCCCC[C@H]1N	70286934	DBBUVLSRTWYISN-RNFRBKRXSA-N	128.219	0.605	0	40	ACAB	
Cc1cc(O)ncc1CN	72223753	UPQWSXDPJGLVLD-UHFFFAOYSA-N	138.170	0.554	0	40	ACAB	
CCS[C@H]1CC[C@@]1(O)CN	72266661	AMCOFKGKJNYZIJ-NKWVEPMBSA-N	161.270	0.592	0	40	ACAB	
COC(=O)[C@H]1C(=O)NC[C@H]1C(C)C	75172929	HHZXWJIRZPILAN-NKWVEPMBSA-N	185.223	0.178	0	40	ACAB	
C[C@@H]1NCC[C@H]1C(=O)O	75421767	SGNKGPSXXFQUHT-CRCLSJGQSA-N	129.159	0.069	0	40	ACAB	in-vitro
Cc1ncc([C@@H](C)N)cn1	77303287	SIJDBWQOOLPSIM-RXMQYKEDSA-N	137.186	0.805	0	40	ACAB	in-vitro
CNCC(=O)C1CC1	82828846	CKXIOQPTRNFMDU-UHFFFAOYSA-N	113.160	0.185	0	40	ACAB	
CC(C)N1CCC[C@@H](CN)C1=O	83963405	WLDGHGRGHXOGKZ-QMMMGPOBSA-N	170.256	0.592	0	40	ACAB	
CC(C)(C)C1(O)CNC1	84375462	YFJXGFXMZRNXNX-UHFFFAOYSA-N	129.203	0.367	0	40	ACAB	
O=c1nc2cccccc-2[nH]1	90661510	HBNPHVRKFGNYAV-UHFFFAOYSA-N	146.149	0.875	0	40	ACAB	
CNCc1ccc(OC)cc1N	95935724	QACULAWEXHALEH-UHFFFAOYSA-N	166.224	0.997	0	40	ACAB	
C=CC(=O)N1CC[C@@]2(CCOC2)C1	96051061	JDFKDSOFTPPICL-SNVBAGLBSA-N	181.235	0.811	0	40	ACAB	
N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2	100388813	HMPCLMSUNVOZLH-ROFKHJSTSA-N	167.252	0.885	0	40	ACAB	
Cc1nccn1C[C@@H](C)O	100441954	VUFBCWUJICCKDU-ZCFIWIBFSA-N	140.186	0.572	0	40	ACAB	in-vitro
CCOC(=N)C1CCNCC1	104517625	YEXMZQHJQUWNPJ-UHFFFAOYSA-N	156.229	1.000	0	40	ACAB	
OC[C@H]1[C@H]2OCC[C@H]12	110748634	SDPNLKIKZMFGRC-PBXRRBTRSA-N	114.144	0.014	0	40	ACAB	
COC(=O)C(=S)SC	139318995	MUIOEHNDYJQOMP-UHFFFAOYSA-N	150.224	0.850	0	40	ACAB	
CCC[C@H]1C[C@H](O)CN1CCOC	217877888	YYTNJXJNOYIXMO-UWVGGRQHSA-N	187.283	0.868	0	40	ACAB	
CCCN(C)Cc1cc(N)nn1C	408716367	LZPSMXPOVPMBFJ-UHFFFAOYSA-N	182.271	0.844	0	40	ACAB	
Oc1ncncc1OCC(F)F	685936038	BDHSJFPJYJRORJ-UHFFFAOYSA-N	176.122	0.826	0	40	ACAB	
C[C@@H](F)[C@@H](F)CN	1772820937	BXJVYUGZZIQHJR-DMTCNVIQSA-N	109.119	0.641	0	40	ACAB	
O=C1N[C@H](O)c2cc(CO)ccc2O1	1568231	KHZZWJLGCACCTR-MRVPVSSYSA-N	195.174	0.272	0	40	ACAB	
O[C@@H]1C2CCC(CC2)[C@H]1O	1721870	CAAYXBDSDAWZJZ-DWYQZRHDSA-N	142.198	0.528	0	40	ACAB	
C[C@@H]1C(=O)CCN(CCCO)[C@H]1C	4127466	MJLJZHRSNXUBLH-IUCAKERBSA-N	185.267	0.668	0	40	ACAB	
C[C@H]1Oc2ncccc2NC1=O	5587099	SGXRJMPCRXELRU-RXMQYKEDSA-N	164.164	0.801	0	40	ACAB	in-vitro
CC[C@@H]1CNC(=O)C[C@H]1CC(=O)OC	5809770	NEELWIRTFMLGCA-SFYZADRCSA-N	199.250	0.712	0	40	ACAB	
C[C@H]1CCCN(C[C@@H](O)CN)C1	6556244	KPCLAQXYYFURIR-IUCAKERBSA-N	172.272	0.038	0	40	ACAB	
NC(=O)N1CCc2ccc(N)cc21	19874893	ZDHNJWHMMMTRRE-UHFFFAOYSA-N	177.207	0.710	0	40	ACAB	in-vitro
CNCc1cnco1	20417891	IATYYKPVJFWQTA-UHFFFAOYSA-N	112.132	0.394	0	40	ACAB	
O=C1[C@@H]2CCO[C@@H]2N=C2CCCN12	31687585	BCPSKROMGNVHJZ-SVRRBLITSA-N	180.207	0.384	0	40	ACAB	
Oc1ccccc1-n1cnnn1	31772037	PTYXETGSZJKFDQ-UHFFFAOYSA-N	162.152	0.368	0	40	ACAB	
NC(=O)c1ccsn1	32156430	LPDNEYZLRXGBKO-UHFFFAOYSA-N	128.156	0.242	0	40	ACAB	
O=C1CN[C@@H]2CCCC[C@@H]2N1	34188969	JPYREMMLJKWDCF-RQJHMYQMSA-N	154.213	0.017	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1[C@H]2C(=O)CC[C@H]21	34413340	WTXWGJHLNCVWJH-NJUXHZRNSA-N	168.192	0.775	0	40	ACAB	
NC[C@@H](N)c1cccs1	35677148	SVDTXKRBEWNUBX-RXMQYKEDSA-N	142.227	0.707	0	40	ACAB	
O=C(O)COC(=O)c1ccccc1	37631756	GLRLYEVLJAZIFU-UHFFFAOYSA-N	180.159	0.928	0	40	ACAB	
O=C(O)C[C@H](O)C1CC1	38391880	VAXCCCJBMJTPIV-YFKPBYRVSA-N	130.143	0.232	0	40	ACAB	
COCc1nc(CN)c[nH]1	39132601	AAJNONKJIOCCEZ-UHFFFAOYSA-N	141.174	0.015	0	40	ACAB	
CC1=CC(=O)N=NC1=O	39944953	KCFIRVDEKAERQV-UHFFFAOYSA-N	124.099	0.452	0	40	ACAB	
O=C(OC1CNC1)C1CCCC1	42769338	VEAXGKRNRSXBSC-UHFFFAOYSA-N	169.224	0.692	0	40	ACAB	
N[C@H]1CCN(CC(F)(F)F)C1=O	49647580	TWVHINYORFLENM-BYPYZUCNSA-N	182.145	0.108	0	40	ACAB	in-vitro
NC1(c2ccccc2)CC(O)C1	72208609	CLUVMSCHJKPZJM-UHFFFAOYSA-N	163.220	0.995	0	40	ACAB	
CC[C@@H](C)[C@@H](CN)CO	72210236	WBHVSOMGZMDOHJ-RQJHMYQMSA-N	131.219	0.600	0	40	ACAB	
Nc1cnn(-c2ccc(Cl)cn2)n1	74242940	BOMNXZQOMNTJNT-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
NC[C@H](O)CC1CCC1	76572585	RVKMPHNKAYFWOY-SSDOTTSWSA-N	129.203	0.496	0	40	ACAB	
Cc1cc(NC(=O)N[C@@H](C)CO)no1	78954417	HULOBAYQFGDEPD-YFKPBYRVSA-N	199.210	0.485	0	40	ACAB	
O=C1COc2sc(C(=O)O)cc2N1	82326785	UZSNZVJRGQDIDC-UHFFFAOYSA-N	199.187	0.777	0	40	ACAB	
Nc1nc2cc(C(=O)O)ccn2n1	82729096	DBWQVQWTRUDSRC-UHFFFAOYSA-N	178.151	0.010	0	40	ACAB	
C[C@@H](N)c1nncs1	83267433	ZVIWWUPGIAFTQR-GSVOUGTGSA-N	129.188	0.558	0	40	ACAB	
OCCSc1nc(Cl)n[nH]1	85343304	NNJMNSCFJGZMID-UHFFFAOYSA-N	179.632	0.543	0	40	ACAB	
CO[C@H]1[C@@H](CO)C1(C)C	96509571	ZVCCFCGRBGACDR-RITPCOANSA-N	130.187	0.650	0	40	ACAB	
O=C(O)c1ccc(=O)n(CC2CC2)n1	96516001	FMFCZNZIBSQBQR-UHFFFAOYSA-N	194.190	0.352	0	40	ACAB	
COCCO[C@@H]1CN[C@H](C)C1	217863090	AUUMTOXCFLVOBA-SFYZADRCSA-N	159.229	0.400	0	40	ACAB	
Cc1noc([C@@H]2C[C@@H](F)CN2)n1	306660325	MPCPLUYCUPHVMZ-RITPCOANSA-N	171.175	0.751	0	40	ACAB	
COC(=O)[C@@H]1COCC(F)(F)C1	953033824	SEDIBLZBGFZAOT-YFKPBYRVSA-N	180.150	0.831	0	40	ACAB	
CC(=O)Nc1ccnc(NC(C)=O)n1	330450	LBRRCSSGFVOXFY-UHFFFAOYSA-N	194.194	0.393	0	40	ACAB	
OC[C@@]12CCC[C@H](OC1)O2	1632710	ZZNSHWUXXRWERK-RQJHMYQMSA-N	144.170	0.274	0	40	ACAB	
CC(C)(C)N1CC[C@@H]1C(N)=O	1850256	IKWQUKXRSSVXMT-ZCFIWIBFSA-N	156.229	0.345	0	40	ACAB	
CC[C@@H](CC(=O)OC)C(=O)OC	2598098	RZZLQHQXWZLBCJ-LURJTMIESA-N	174.196	0.749	0	40	ACAB	
CC(C)CN1C[C@H](C)C(=O)NC1=O	5813651	MTDFMKJQQUUCRK-ZETCQYMHSA-N	184.239	0.830	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@H]1CCC(=O)N1	6357596	YYXVKJDCKWHFQN-RNFRBKRXSA-N	184.239	0.180	0	40	ACAB	
Cc1nc2ncccc2c(=O)o1	11919574	JDCQRGZSCOCTKK-UHFFFAOYSA-N	162.148	0.891	0	40	ACAB	
Cc1cc(O)n2ncnc2c1	16284608	PBYQGAWCRVNUJA-UHFFFAOYSA-N	149.153	0.743	0	40	ACAB	
CC(C)(C)[C@H](CN)OCCO	18682035	GLFMLZZHNCKTPD-ZETCQYMHSA-N	161.245	0.369	0	40	ACAB	
Cn1cncc1[C@@H]1C[C@H]1N	19116598	OUDIBYCCQHARGQ-PHDIDXHHSA-N	137.186	0.235	0	40	ACAB	
CCc1nnc2ccc(N)cn12	19753802	WGNWJKUYAJJJGL-UHFFFAOYSA-N	162.196	0.874	0	40	ACAB	
CNCC(=O)Nc1cccc(C)n1	19814010	RFNHHYNATRILNG-UHFFFAOYSA-N	179.223	0.548	0	40	ACAB	
Cc1occc1C(=O)NCC(=O)O	22145529	PLBRTLVOUUQEQA-UHFFFAOYSA-N	183.163	0.402	0	40	ACAB	in-vitro
CCn1c(C)nnc1SCCN	30714509	PUKSIMMEVATLSD-UHFFFAOYSA-N	186.284	0.657	0	40	ACAB	
C[C@@H](C(N)=O)N1CCCCC1	32016254	HUKJYNXDTWJWQN-ZETCQYMHSA-N	156.229	0.346	0	40	ACAB	
CCCN1CC2CC1(C(=O)O)C2	34568919	GCRPDSCVZWBIJD-UHFFFAOYSA-N	169.224	0.945	0	40	ACAB	
CNC[C@@H]1C[C@@H]1C	36947804	VMVQWPJUETYXCM-WDSKDSINSA-N	99.177	0.862	0	40	ACAB	
CN(CCO)c1ccc(F)cc1N	37383172	IBCSYVRZVWETJF-UHFFFAOYSA-N	184.214	0.836	0	40	ACAB	
CCCC[C@H](N)CN	38624274	JVQUBHIPPUVHCN-LURJTMIESA-N	116.208	0.463	0	40	ACAB	in-vitro
C1CC(C2OCCO2)CCN1	39274703	PVYCHTWXOPDNCE-UHFFFAOYSA-N	157.213	0.359	0	40	ACAB	in-vitro
C1CNC[C@H](CCN2CCOCC2)C1	42783346	BYSFAURTJRJEHE-NSHDSACASA-N	198.310	0.708	0	40	ACAB	
N[C@@H](CO)CC1CC1	44466530	FOLTVANRLLYQGK-ZCFIWIBFSA-N	115.176	0.106	0	40	ACAB	in-vitro
NCc1ccnc(N2CCCC2)n1	54791117	DMZOQRUBOAQWEH-UHFFFAOYSA-N	178.239	0.536	0	40	ACAB	in-vitro
COC(=O)c1cc(O)c(OC)cc1N	59686493	PZCOPZZPGYOVIU-UHFFFAOYSA-N	197.190	0.770	0	40	ACAB	in-vitro
O=C(O)C1=CCCN(C(=O)C2CC2)C1	72226955	BDGFOEMPNFLDFF-UHFFFAOYSA-N	195.218	0.640	0	40	ACAB	
COC[C@]1(C)CNC(=O)C1	72266541	HELHLVHSHBUNGL-ZETCQYMHSA-N	143.186	0.159	0	40	ACAB	in-vitro
Cn1cc([C@]2(C)CNCCO2)cn1	75772252	QZKNQIWHWNZUPG-VIFPVBQESA-N	181.239	0.255	0	40	ACAB	in-vitro
Oc1nc(C2CCNCC2)no1	82563995	IGNZWLCEZGOSQT-UHFFFAOYSA-N	169.184	0.242	0	40	ACAB	
Cn1c2c(ccc1=O)C[C@@H](N)CC2	96260629	KWEFPBYJASXXHR-QMMMGPOBSA-N	178.235	0.201	0	40	ACAB	
CCS(=O)(=O)C1(CN)CCC1	96510056	MQFLULMEOHEBCG-UHFFFAOYSA-N	177.269	0.303	0	40	ACAB	
FC1(F)[C@H]2CCNC[C@@H]21	100220703	WNYYRDKLJMIYSK-WHFBIAKZSA-N	133.141	0.861	0	40	ACAB	
O[C@H]1C[C@@H]2C[C@@H]1C[C@H]2O	100517978	YHUQPGPXJUVMNN-UMRXKNAASA-N	128.171	0.138	0	40	ACAB	
O[C@H]1C[C@H]2CCC[C@H]1N2	103540156	PCBUTZASOZQVJF-QYNIQEEDSA-N	127.187	0.262	0	40	ACAB	
C[C@H](C(=O)O)[C@H]1CCO1	213678586	GZSOXMVQAZEXFB-CRCLSJGQSA-N	130.143	0.496	0	40	ACAB	
COC(=O)[C@@H]1C[C@]12CCCNC2	215527094	RHURTGINJXVCQQ-CBAPKCEASA-N	169.224	0.549	0	40	ACAB	
CO[C@H]1CCCOC12CCNCC2	257260802	LELDKSWZZWAGNF-VIFPVBQESA-N	185.267	0.934	0	40	ACAB	
Cc1nc(=N[C@@H]2CC[C@@H]2O)s[nH]1	585298273	SDDDYHCTGUTXKG-RITPCOANSA-N	185.252	0.204	0	40	ACAB	
CN(c1ncc(F)cn1)[C@@H]1CC[C@@H]1O	585298579	XMRXFYPFWLNYDK-SFYZADRCSA-N	197.213	0.575	0	40	ACAB	
O=C1C[C@@H]2CCCC2=NN1CCO	634584666	JUUJODBKJBZIAK-ZETCQYMHSA-N	182.223	0.367	0	40	ACAB	
NNc1ncncc1Cl	967357	WVOCESQYFAIUHI-UHFFFAOYSA-N	144.565	0.416	0	40	ACAB	in-vitro
Nc1nc2ccccc2nc1C(=O)O	1459907	WINJFUJIPMQGNL-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	in-vitro
NCCc1ccc(CCN)cc1	3845286	FVHFDNYRMIWPRS-UHFFFAOYSA-N	164.252	0.689	0	40	ACAB	
Cc1nc2n(c1CO)CCS2	3850551	RMAPGOINYDGVCA-UHFFFAOYSA-N	170.237	0.790	0	40	ACAB	
C[C@@H](O)[C@@H]1CCCC[C@@H]1O	4578407	MVYIQVQYQBTWRR-CSMHCCOUSA-N	144.214	0.918	0	40	ACAB	
CN(C)[C@H]1[C@H](CO)[C@H](CO)C1(C)C	5340756	WUUMDPOMYPNVDN-VGMNWLOBSA-N	187.283	0.173	0	40	ACAB	
COC[C@H]1OC=C[C@@H](OC)[C@@H]1OC	8682219	PZJPNKKRMNFDQJ-HLTSFMKQSA-N	188.223	0.575	0	40	ACAB	
Cc1cnc(CCCN)o1	11587044	JAEZGFYTCROZCM-UHFFFAOYSA-N	140.186	0.874	0	40	ACAB	
CC(=O)N[C@H]1CCCC[C@H]1NC(C)=O	12402984	MZYLAHHTXWRMOL-AOOOYVTPSA-N	198.266	0.570	0	40	ACAB	
O=C1CC[C@H]2C(=O)CC[C@H]12	17059647	CRNNTLZNPCCYDD-OLQVQODUSA-N	138.166	0.945	0	40	ACAB	
CC(C)CC[C@@](C)(N)C(N)=O	17549324	HBVIFVJTDHMDOA-MRVPVSSYSA-N	158.245	0.625	0	40	ACAB	
CC(C)(C)CCNN	19269377	DRWOEUQOFFPLQC-UHFFFAOYSA-N	116.208	0.886	0	40	ACAB	in-vitro
NCCCNC(=O)c1cccs1	19435945	XJXXGRPGNYDVQZ-UHFFFAOYSA-N	184.264	0.827	0	40	ACAB	in-vitro
CNc1cncc([C@@H]2CCCNC2)n1	19686602	WHDPYBNKLDFCGP-MRVPVSSYSA-N	192.266	0.985	0	40	ACAB	
O=Cc1ccoc1C(=O)O	20032360	ICRNLRSCBXVFAL-UHFFFAOYSA-N	140.094	0.790	0	40	ACAB	
Nc1ncnc2ncccc12	20981201	QZILSYOEHMXZBE-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	in-vitro
C[C@@H]1CCN[C@@H](CC(=O)O)C1	21986806	LZPKXCVKFSYYOV-RNFRBKRXSA-N	157.213	0.849	0	40	ACAB	
NS(=O)(=O)c1cccc(O)c1	32296855	OQPPWRYNXRWUAQ-UHFFFAOYSA-N	173.193	0.040	0	40	ACAB	in-vitro
O=C1OCC2(CCCC2)[C@@H]1O	39059767	WKCZDDXNJWASQB-ZCFIWIBFSA-N	156.181	0.465	0	40	ACAB	
c1cnn(C2CCNCC2)n1	39090932	ASGQRNXDYZQNPS-UHFFFAOYSA-N	152.201	0.203	0	40	ACAB	in-vitro
c1ccc(C[C@H]2CNCCN2)nc1	39952435	BNVDJCJTNXGSDK-JTQLQIEISA-N	177.251	0.186	0	40	ACAB	
COc1c(CO)c[n+]([O-])c(C)c1C	44136382	UGPLRGVWLVUBSL-UHFFFAOYSA-N	183.207	0.438	0	40	ACAB	in-vitro
CNS(=O)(=O)c1cccc(C=O)c1	45930363	IQXJQOJOROLRPX-UHFFFAOYSA-N	199.231	0.407	0	40	ACAB	in-vitro
CN[C@@H]1CCN(C)[C@H](C)C1	49694174	AHEMOUYHIVTHGC-HTQZYQBOSA-N	142.246	0.689	0	40	ACAB	in-vitro
CN(C)CC1(CO)CC1	49804414	OCYZABOUZSORIT-UHFFFAOYSA-N	129.203	0.321	0	40	ACAB	in-vitro
c1cnc(N[C@H]2CCNC2)cn1	52093911	DUBLJYPGNJHYPP-ZETCQYMHSA-N	164.212	0.250	0	40	ACAB	
COCC(=N)N1CCCC1	62995410	PPFRSTIRKAYYCJ-UHFFFAOYSA-N	142.202	0.706	0	40	ACAB	
OCCc1cscn1	72207305	ZOGHXTOEFVTKBW-UHFFFAOYSA-N	129.184	0.678	0	40	ACAB	in-vitro
COC(=O)c1nsnc1C(=O)O	78210633	MFGBLEMSPVIAGK-UHFFFAOYSA-N	188.164	0.023	0	40	ACAB	in-vitro
CNCCCCC(=O)NC	81120439	NPXVXINCWGSABO-UHFFFAOYSA-N	144.218	0.122	0	40	ACAB	
O=C(N[C@@H]1CC=CCC1)c1cnn[nH]1	82730621	QHCIIXNFGSTFSN-SSDOTTSWSA-N	192.222	0.643	0	40	ACAB	
Cc1cnc(CO)c(C)c1N	84225914	SRMFSWVCKDDHEY-UHFFFAOYSA-N	152.197	0.773	0	40	ACAB	
Nc1ccc2c(c1)S(=O)(=O)N=CN2	85223755	VYELVDIXBRKOMJ-UHFFFAOYSA-N	197.219	0.411	0	40	ACAB	
O=C1N[C@]2(CCCNC2)CCO1	95628921	ZFHMIJFABNRRBE-MRVPVSSYSA-N	170.212	0.239	0	40	ACAB	
CC(=O)N1CCCC[C@@]12CCNC2	96203142	ZWLZSAJGZZZWHE-JTQLQIEISA-N	182.267	0.751	0	40	ACAB	
Cn1ccc(-c2cc(N)on2)n1	96524298	SUUXGWCURHDZPH-UHFFFAOYSA-N	164.168	0.657	0	40	ACAB	
CCS(=O)(=O)[C@H]1CCC[C@@H]1O	96526893	RSDIZOKPNJVLFA-BQBZGAKWSA-N	178.253	0.335	0	40	ACAB	
O=c1[nH][nH]c2nc3ccccc3nc12	100283810	PYBOWKRHRSYSBL-UHFFFAOYSA-N	186.174	0.799	0	40	ACAB	
CNC[C@]12C=C[C@@](C)(C[C@H](O)C1)O2	100351495	GYFKEMWJNPKAJW-GUBZILKMSA-N	183.251	0.444	0	40	ACAB	
CC(=O)OC[C@@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	104125598	MTLQWDGZSFDTLO-XFWSIPNHSA-N	184.235	0.957	0	40	ACAB	
C[C@@H]1SCC[C@H]1NN	104557696	BPJRVIPEWQMIGZ-CRCLSJGQSA-N	132.232	0.344	0	40	ACAB	
CSc1nncc(N)n1	104632400	FJOVULRKUUUYPP-UHFFFAOYSA-N	142.187	0.176	0	40	ACAB	
O=C(O)c1cccn2nncc12	107120187	QVQNXXZMTYDZJZ-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
CCO[C@@H]1CNC[C@H]1OCC	113049062	KZSZABHNHOKGAN-HTQZYQBOSA-N	159.229	0.400	0	40	ACAB	
COCC1[C@H]2CNC[C@H]12	114020352	ONWFLWZVGKSSKJ-WDSKDSINSA-N	127.187	0.098	0	40	ACAB	in-vitro
COC(=O)[C@@]1(C)CC[C@H](O)C1	149295525	XVJANIDHZGJFDQ-XPUUQOCRSA-N	158.197	0.711	0	40	ACAB	
CCOc1cnccc1CN	162460396	WLHARAWFWKBVJM-UHFFFAOYSA-N	152.197	0.939	0	40	ACAB	
Nc1ccc([C@H]2CNC(=O)C2)cn1	199782567	UOAYDEWOKDQDSW-SSDOTTSWSA-N	177.207	0.267	0	40	ACAB	
CS(=O)(=O)C1(CO)CCCC1	217923641	AHIMOZJKYDGOOB-UHFFFAOYSA-N	178.253	0.336	0	40	ACAB	
CN(C)CCCN[C@@H]1CCCC[C@@H]1N	218853943	HXFNVQDENQQMOA-WDEREUQCSA-N	199.342	0.798	0	40	ACAB	
Cc1nn(C)c(F)c1CN	252483139	DVXWKUNOEPXLGY-UHFFFAOYSA-N	143.165	0.326	0	40	ACAB	
COC(=O)C[C@H](O)C(F)F	256054395	WCFCKUSHSHZGSP-VKHMYHEASA-N	154.112	0.176	0	40	ACAB	
CC1(C)CO[C@](C)(CN)N1[O]	503950057	RMWSDEGPLPDGED-SSDOTTSWSA-N	159.209	0.118	0	40	ACAB	
Cc1n(O)c2ccccc2[n+]1[O-]	1388479	XSOHMVMLXANIAU-UHFFFAOYSA-N	164.164	0.820	0	40	ACAB	
CSc1nc(N)cc2ncnn12	1407196	LQWFBJQUUPZEDY-UHFFFAOYSA-N	181.224	0.428	0	40	ACAB	
O=c1cccc2n1C[C@H]1CNC[C@H]2C1	1599729	ANJTVLIZGCUXLD-RKDXNWHRSA-N	190.246	0.555	0	40	ACAB	biogenic,world
CCCC[C@H]1CC(=O)N[C@@H]1C(=O)O	4897369	LIZIEVANDVAGMD-XPUUQOCRSA-N	185.223	0.766	0	40	ACAB	
Cc1cc(=O)[nH]c(N(C)C)n1	8468584	KREIGOYUONNOJE-UHFFFAOYSA-N	153.185	0.144	0	40	ACAB	
NCCC(=O)N1CCc2ccccc21	11755161	AYTQSAKTWLODFY-UHFFFAOYSA-N	190.246	0.925	0	40	ACAB	
CNNCc1ccc(OC)cc1	19167237	FRYYDDSTLGZDNZ-UHFFFAOYSA-N	166.224	0.919	0	40	ACAB	
COc1ccc(C)nc1N	19911426	GCVWQZUQWGOTKH-UHFFFAOYSA-N	138.170	0.981	0	40	ACAB	in-vitro
NCc1nc(-c2cccc(O)c2)no1	20268670	UCQJZVZDPXKPFJ-UHFFFAOYSA-N	191.190	0.901	0	40	ACAB	
O=C(O)[C@@H]1CCN(c2ccncc2)C1	20357878	UVWRUARFQZMWHP-MRVPVSSYSA-N	192.218	0.993	0	40	ACAB	
CC(C)CN1CC[C@@H](N)C1	22942090	VYADNUJXDLIYRM-MRVPVSSYSA-N	142.246	0.675	0	40	ACAB	
Nc1ccc(N)c2cnncc12	28881789	KPIVUFBRSUKPFI-UHFFFAOYSA-N	160.180	0.794	0	40	ACAB	
CSc1ncc(CO)c(C)n1	34451276	KZDAADJPBWUPQK-UHFFFAOYSA-N	170.237	0.999	0	40	ACAB	
N[C@@H](CO)[C@H](O)C1CCCCC1	39209137	DKAWCXNITOXQFI-DTWKUNHWSA-N	173.256	0.247	0	40	ACAB	
CC1(C)CCCN1CC(=O)O	39321247	NHXHCBFZYAUGNS-UHFFFAOYSA-N	157.213	0.945	0	40	ACAB	
CSc1cn[nH]c1N	40999530	MHSNHSVOPUBWGL-UHFFFAOYSA-N	129.188	0.714	0	40	ACAB	
C[C@H](NCC(=O)O)c1nccs1	70733010	UZTAEWVHHUWWNC-YFKPBYRVSA-N	186.236	0.878	0	40	ACAB	
C[C@@H]1CN(c2ncccc2N)CCN1	71976811	QDOPQEMRECGUHM-MRVPVSSYSA-N	192.266	0.462	0	40	ACAB	
CC(C)Cn1cc(CNCCO)cn1	73739737	BYXCMCXZSGDXMB-UHFFFAOYSA-N	197.282	0.621	0	40	ACAB	
CC(C)(C)OC(=O)N1[C@@H]2CNC[C@H]1C2	74942554	OUFBVDKNEWUFHP-OCAPTIKFSA-N	198.266	0.968	0	40	ACAB	
C1CC1CNC1COC1	76571523	MATAUEWTEPTZDV-UHFFFAOYSA-N	127.187	0.385	0	40	ACAB	
CN(CCO)C[C@@H]1CCCCN1C	79405870	VFRBUMDLQLLRJP-JTQLQIEISA-N	186.299	0.395	0	40	ACAB	
Cc1cnc(N2CCOCC2)c(N)c1	82530708	SMAJRZBYSLDZIW-UHFFFAOYSA-N	193.250	0.809	0	40	ACAB	
O=C(O)c1[nH]nc2c1CCO2	82842882	YCRWSEXDMMDFIS-UHFFFAOYSA-N	154.125	0.043	0	40	ACAB	
CNC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C	82923547	RSUYBXQLHSDMIF-UHNVWZDZSA-N	171.196	0.089	0	40	ACAB	
C[C@@H]1CNC[C@@]2(CCCOC2)O1	83471626	WECVITHMQNGXJT-RKDXNWHRSA-N	171.240	0.544	0	40	ACAB	in-vitro
CCN1CCOC[C@@H]1CC(=O)O	87507337	JEMOSXTZSIFEOL-ZETCQYMHSA-N	173.212	0.182	0	40	ACAB	
NC[C@]1(CO)CC12CCC2	88117562	CWMLBSIBQJDFJN-QMMMGPOBSA-N	141.214	0.498	0	40	ACAB	
CCOC(=O)c1coc(N(C)C)n1	96529261	YSCHFNBJHACNLM-UHFFFAOYSA-N	184.195	0.917	0	40	ACAB	
CNC(=O)[C@H]1CC[C@H](N)CC1	104475388	BAAXLXOXUTWMSB-KNVOCYPGSA-N	156.229	0.250	0	40	ACAB	
NN[C@H]1CCc2cc(O)ccc21	104558882	GCJWCRLCUGOTAZ-VIFPVBQESA-N	164.208	0.843	0	40	ACAB	
O=C1C[C@H](F)CCN1	104680331	XGUDIMCVOZNVMA-SCSAIBSYSA-N	117.123	0.235	0	40	ACAB	
O=C(O)[C@H]1CCN[C@@H]2CCC[C@H]12	107457359	KARONYXSIZOSBJ-GJMOJQLCSA-N	169.224	0.849	0	40	ACAB	
O=C1C[C@H]2C[C@H]1C[C@H]2CO	145680945	HZESRNQBDFPALX-VQVTYTSYSA-N	140.182	0.594	0	40	ACAB	
CC(=O)N(C)[C@H]1CCCC[C@H]1O	166783807	XJSAEKRJIQILBJ-DTWKUNHWSA-N	171.240	0.768	0	40	ACAB	
C[C@@H]1CC(=O)N[C@@H]1C(=O)OC(C)(C)C	168082428	ZIHWXJZHTYYPFB-SVRRBLITSA-N	199.250	0.853	0	40	ACAB	
CCOC12CC(NC(C)=O)(C1)C2	219704345	AXTKMJNRNWWFQJ-UHFFFAOYSA-N	169.224	0.834	0	40	ACAB	
OC[C@@H]1C[C@@H]1[C@@H]1CCCO1	227077347	XDDQGESXGHHYMG-FXQIFTODSA-N	142.198	0.794	0	40	ACAB	
COCC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	250467702	OHYLHZKYVNNVDC-CIUDSAMLSA-N	183.251	0.938	0	40	ACAB	
c1cnn(CCN2CCCC2)n1	820414180	MHSSAPQZIIXCDT-UHFFFAOYSA-N	166.228	0.374	0	40	ACAB	
C[C@@H]1CNC(C)(C)[C@H](O)C1	93403	FRFZTZXIGRVZMF-NKWVEPMBSA-N	143.230	0.755	0	40	ACAB	
COc1ccc(-c2nncnn2)cc1	343441	AFBJTTXQSHVNCK-UHFFFAOYSA-N	188.190	0.942	0	40	ACAB	
COC(=O)[C@@H](C)C[C@H]1COCCO1	506192	INXLNBHGYINLOG-YUMQZZPRSA-N	188.223	0.601	0	40	ACAB	
CC(=O)c1cnc2scnn2c1=O	1395758	GAJWBWVJAFNQIO-UHFFFAOYSA-N	195.203	0.354	0	40	ACAB	
COc1cc(C(=N)N)ccc1O	1439359	HQTAEVTXSCKTPM-UHFFFAOYSA-N	166.180	0.685	0	40	ACAB	
O=C1CCCC[C@H]1CO	1577227	SIGZQOSGZJNAKB-LURJTMIESA-N	128.171	0.738	0	40	ACAB	
C[C@]12CC[C@H](O1)[C@H]1CNC[C@@H]12	4760420	FYLPMLURDDXKQU-XSPKLOCKSA-N	153.225	0.773	0	40	ACAB	
CCCCOC(=O)[C@H]1CCC(=O)N1	4976227	QBBAJUQOYIURHA-SSDOTTSWSA-N	185.223	0.608	0	40	ACAB	
CNc1nc[nH]c(=S)c1N	5729655	CSRKVKSYIGUWJE-UHFFFAOYSA-N	156.214	0.763	0	40	ACAB	
CCOC(=O)c1c(C)[nH]c(N)cc1=O	6493480	NOVMERCYVYOGES-UHFFFAOYSA-N	196.206	0.442	0	40	ACAB	
CNCCCNCc1ccccn1	6871655	GFONSQOSJOSGED-UHFFFAOYSA-N	179.267	0.781	0	40	ACAB	
CN(C)c1ccc([C@H](O)CN)cc1	11737056	NBZOGWDBVOOQRW-SNVBAGLBSA-N	180.251	0.745	0	40	ACAB	
COCc1ccc(CN)o1	16942706	QVFDAZZILIZTSE-UHFFFAOYSA-N	141.170	0.885	0	40	ACAB	
Cc1nccn1CCCCN	19273860	HOIAWOKJIFZUMY-UHFFFAOYSA-N	153.229	0.930	0	40	ACAB	in-vitro
CO[C@@H]1CC[C@@H]2N[C@H](C)[C@H](C)N[C@@H]2C1	22579480	FIIRMXFKHUDFRC-NZHYYXIDSA-N	198.310	0.892	0	40	ACAB	
C1CN[C@H]2CNCC[C@H]2C1	24181050	XOYWYIBCMNHXFE-SFYZADRCSA-N	140.230	0.348	0	40	ACAB	
CCc1nc(CNC(C)=O)no1	33661080	ABHWGIPHWAPANO-UHFFFAOYSA-N	169.184	0.268	0	40	ACAB	
Cc1oncc1C(N)=O	37389766	RRGRQQFUASVDPO-UHFFFAOYSA-N	126.115	0.082	0	40	ACAB	
COC(=O)c1c[nH]c(C)n1	39087239	WPPRAPIAKXDXIP-UHFFFAOYSA-N	140.142	0.505	0	40	ACAB	in-vitro
CO[C@H](CO)NC(=O)OC(C)(C)C	39091146	WOUPEUOOKULCDC-ZCFIWIBFSA-N	191.227	0.476	0	40	ACAB	
Cc1ncc(=O)[nH]c1C	40546727	QPHGZSXJSJIEQN-UHFFFAOYSA-N	124.143	0.387	0	40	ACAB	in-vitro
Nc1nccc([C@H]2CCCN2)n1	43673840	JFWCVNMHIGHJRV-ZCFIWIBFSA-N	164.212	0.483	0	40	ACAB	in-vitro
C[C@@H](O)COCC(F)(F)F	44192133	YLLOMQJXZDDAGS-SCSAIBSYSA-N	158.119	0.946	0	40	ACAB	in-vitro
FC(F)(F)COC1CNC1	54931675	TXTIKGOZUZUFMT-UHFFFAOYSA-N	155.119	0.537	0	40	ACAB	in-vitro
O[C@H]1CCN(c2nccs2)C1	61707646	FGDKZPWIKHNPNN-LURJTMIESA-N	170.237	0.714	0	40	ACAB	in-vitro
Cc1cc([C@@H](O)CCN)nn1C	72206721	KDPHUORZONANIW-QMMMGPOBSA-N	169.228	0.111	0	40	ACAB	
C[C@@H](c1nccs1)N(C)C(=O)CN	79436234	WWYOWGNATOFJHG-LURJTMIESA-N	199.279	0.621	0	40	ACAB	
O=C(O)c1cccc2nonc12	82404431	NGPYWZBQSYAKKK-UHFFFAOYSA-N	164.120	0.921	0	40	ACAB	in-vitro
CC[C@@H]1CN(CC)CCN1	82925144	UZOVIHCILYKHPQ-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
CCNC[C@H](C)N(C)C	95079708	QQAGUPBUHWNTOF-ZETCQYMHSA-N	130.235	0.546	0	40	ACAB	
CC[C@H](C)[C@@H](NC)C(=O)OC	96299020	LAWYTLVUHMZCFE-NKWVEPMBSA-N	159.229	0.794	0	40	ACAB	
CC(C)N1[C@H]2CC[C@H]1CNC2	101885973	MTHMEROBAPUNDR-IUCAKERBSA-N	154.257	0.831	0	40	ACAB	
COC(=O)/C=C(/O)CCC(=O)O	104336097	SCPSWVPXAZXSQJ-SNAWJCMRSA-N	174.152	0.466	0	40	ACAB	
CC1(C)NCc2c1[nH][nH]c2=O	107219209	CNYBGFGZSRSJSV-UHFFFAOYSA-N	153.185	0.041	0	40	ACAB	
FC1(F)C[C@@H]2NCCO[C@@H]2C1	219295724	JXGBZSGUAKQWCW-NTSWFWBYSA-N	163.167	0.773	0	40	ACAB	
CCc1cn(C)nc1CO	257844514	PKOTYZJEPQTFRU-UHFFFAOYSA-N	140.186	0.475	0	40	ACAB	
c1cnc(N2CC[C@]23CCNC3)nc1	306133573	MPZXXHNDSUOMKN-JTQLQIEISA-N	190.250	0.419	0	40	ACAB	
CC(C)OCCCN1CC(N)C1	690496742	CPAXCHZVCWFEOS-UHFFFAOYSA-N	172.272	0.444	0	40	ACAB	
CC1(C)COC[C@H](C(=O)O)O1	950757518	MXCQFTXJYUCZBY-RXMQYKEDSA-N	160.169	0.265	0	40	ACAB	
C[C@H]1C[C@H](C(=O)OCN)CCO1	1082173598	LFSHOPAFXSKHOX-NKWVEPMBSA-N	173.212	0.261	0	40	ACAB	
Nc1nnnn1Cc1ccccc1	247141	CGGBUAWMFFPBOD-UHFFFAOYSA-N	175.195	0.304	0	40	ACAB	
CN1NC2(CCCCC2)NC1=S	1302457	UCTFTVQRMRIXOB-UHFFFAOYSA-N	185.296	0.971	0	40	ACAB	
CNc1nc(C)nc(NC)n1	1673366	FEJVUYGOBVOALE-UHFFFAOYSA-N	153.189	0.263	0	40	ACAB	
CC[n+]1cn(-c2ccc(C)cc2)nn1	1703403	OVZZJPJPWYLVHO-UHFFFAOYSA-N	189.242	0.883	0	40	ACAB	
COc1ccc(OC)c(CC(N)=O)c1	1720028	ZIKPHGJVHWZEFH-UHFFFAOYSA-N	195.218	0.732	0	40	ACAB	
CC[C@@H](C)N1CCC(N)=NC1=O	3887817	PYZYLWWXHFRBDO-ZCFIWIBFSA-N	169.228	0.968	0	40	ACAB	
O=C1Nc2ccccc2O[C@H]1CCO	4050962	SELSMKTXYUHOMK-VIFPVBQESA-N	193.202	0.769	0	40	ACAB	
Cc1n[nH]c2c(N)ncnc12	4353390	CKQUGJFXOKFYKJ-UHFFFAOYSA-N	149.157	0.244	0	40	ACAB	
CCCCCN1C(=O)CNC1=S	4940191	GUGKELXAUUBCNA-UHFFFAOYSA-N	186.280	0.893	0	40	ACAB	
N[C@H](Cc1cccc(CO)c1)C(=O)O	13353701	OGLFMTLLZNGZPP-SECBINFHSA-N	195.218	0.133	0	40	ACAB	
CC(C)(C)C[C@@H](N)CC(N)=O	17408438	ZJNDXWLXBCRPDT-LURJTMIESA-N	158.245	0.625	0	40	ACAB	
CC(=O)c1cnn(CCO)c1C	20216603	CWUQLNBIBGEMBN-UHFFFAOYSA-N	168.196	0.386	0	40	ACAB	
C[C@H](O)[C@@H]1CCCN1	34278484	IEBYUZARWOFDSE-WDSKDSINSA-N	115.176	0.119	0	40	ACAB	
O=Cc1cnc2n1CCSC2	36472810	RKHPMFNLYOWIRY-UHFFFAOYSA-N	168.221	0.942	0	40	ACAB	
CN(CCCCN)C1CC1	37080559	VTYJBGKJWZMFOR-UHFFFAOYSA-N	142.246	0.820	0	40	ACAB	
NC(=O)[C@@]1(N)CCOc2ccccc21	37870557	WZVJPFDPMBSZEB-SNVBAGLBSA-N	192.218	0.108	0	40	ACAB	
O=C1N[C@@H]2CCC[C@H]1C2	38888247	BRGPSZFYMOKYSJ-NTSWFWBYSA-N	125.171	0.675	0	40	ACAB	
Oc1[nH]c(=S)ncc1F	39053767	AAMXUTIFBMEJAV-UHFFFAOYSA-N	146.146	0.984	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]1C(C)=O	39069197	MSCQZOISCXMNDV-PHDIDXHHSA-N	142.154	0.385	0	40	ACAB	in-vitro
Nc1cnc2n(c1=O)CCCC2	39184816	HLXLOBLRHZHCOY-UHFFFAOYSA-N	165.196	0.162	0	40	ACAB	
O=C(O)[C@]1(O)CCc2ccccc2C1	40734172	GHHSTVPLXLITDV-NSHDSACASA-N	192.214	0.991	0	40	ACAB	in-vitro
CCOC(=O)C1(CN)CCOCC1	47848112	GQSFJFRTBICVEE-UHFFFAOYSA-N	187.239	0.305	0	40	ACAB	
CC(C)OC(=O)[C@@H](C)CN	54335293	WMNMBLUPPHBHTD-LURJTMIESA-N	145.202	0.533	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CCN1C[C@@H]1CCCO1	57851502	JGADCMRSMTUHQH-IUCAKERBSA-N	199.250	0.413	0	40	ACAB	
CC(=O)Nc1cc(N)no1	71260985	LZWKIUDDYIAKPC-UHFFFAOYSA-N	141.130	0.215	0	40	ACAB	
N[C@H](CO)c1cccc(F)c1F	72197362	QVPLGRFDOCDVNE-SSDOTTSWSA-N	173.162	0.957	0	40	ACAB	
CS(=O)(=O)c1c(N)cccc1F	75926611	YGTRFRLWJRSYET-UHFFFAOYSA-N	189.211	0.811	0	40	ACAB	
CN1C[C@@H](N)[C@@H](c2cccnc2)C1	82398117	JDLPZGOARPNJMP-NXEZZACHSA-N	177.251	0.438	0	40	ACAB	
CCNCCCF	82707777	ZVBFCLIDOSUHQS-UHFFFAOYSA-N	105.156	0.956	0	40	ACAB	
N=C(N)c1ccc(N2CCCC2)cn1	83250308	XALFHLBRCMCJFK-UHFFFAOYSA-N	190.250	0.966	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCCN1C1CC1	84426919	MSOMFHPQDYWNEZ-SSDOTTSWSA-N	155.197	0.698	0	40	ACAB	
CN(C)c1cnccc1C(=O)O	84428339	JMWNMSGVYCWLBT-UHFFFAOYSA-N	166.180	0.846	0	40	ACAB	
Cc1ccc2c(c1)[C@H](O)[C@@H](N)CN2C	84769131	WZBHDROUCHBDAS-ONGXEEELSA-N	192.262	0.806	0	40	ACAB	
COc1cc(N2CCNCC2)ccn1	95761438	HHRXXQJHVVVCMB-UHFFFAOYSA-N	193.250	0.500	0	40	ACAB	
COc1cnc(Cl)nc1CN	98181596	TXFGFZNSIUUAKF-UHFFFAOYSA-N	173.603	0.597	0	40	ACAB	
O=S1(=O)[C@@H]2CCC[C@@H]1[C@@H](O)CC2	101002841	UJHKHCFLDHUSLW-GJMOJQLCSA-N	190.264	0.477	0	40	ACAB	
C[C@H](CN)Oc1ncccn1	217583793	RJSLLGOQGIZPMV-ZCFIWIBFSA-N	153.185	0.203	0	40	ACAB	
FC(F)CN1C[C@@H]2C[C@H]1CN2	725325962	MBUDOQLVBKLJBO-WDSKDSINSA-N	162.183	0.298	0	40	ACAB	
CCn1cc(C(=O)NC(C)C)c(N)n1	1548919398	QDEFLNJUXINSJX-UHFFFAOYSA-N	196.254	0.623	0	40	ACAB	
O=c1[nH]c(O)nc(Cl)c1Cl	984388	DDVAVICJLVHVRY-UHFFFAOYSA-N	180.978	0.782	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@@H]3C2=O	1303435	YUOZAHBGIJALKD-PHYPRBDBSA-N	152.149	0.152	0	40	ACAB	
CC[C@@H](C)NCC(=O)O	1687619	IVCQRTJVLJXKKJ-RXMQYKEDSA-N	131.175	0.459	0	40	ACAB	in-vitro
COCn1cnc2c(F)ncnc21	1872981	VPVDIAOUMBIZQE-UHFFFAOYSA-N	182.158	0.569	0	40	ACAB	
CC(=O)NCc1ccco1	3279385	VHVYFMZUBZMFIV-UHFFFAOYSA-N	139.154	0.916	0	40	ACAB	
CSc1nc(=O)c(CF)n[nH]1	8619367	ODGFLRRELZHRRV-UHFFFAOYSA-N	175.188	0.356	0	40	ACAB	
Cc1cc(S)n2ncnc2n1	12998110	VLJHBRJKVDNXKC-UHFFFAOYSA-N	166.209	0.721	0	40	ACAB	
O[C@@H]1CCc2cn[nH]c2C1	18560340	MZVXLRJQSAHYNO-ZCFIWIBFSA-N	138.170	0.259	0	40	ACAB	in-vitro
CCN(CC)C(=O)[C@H](N)C(C)C	19509655	VMRKJJQTRYRJRT-MRVPVSSYSA-N	172.272	0.838	0	40	ACAB	
CN(C)c1ccc(C(N)=O)cc1N	22124342	HOWXPPZMOSSUOJ-UHFFFAOYSA-N	179.223	0.434	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCC[C@@H]1N	34347990	RGXCCQQWSIEIEF-WDSKDSINSA-N	143.186	0.287	0	40	ACAB	
COC(=O)c1n[nH]c2c1CSCC2	35570051	HDDWSXTYEYBZLF-UHFFFAOYSA-N	198.247	0.986	0	40	ACAB	
Cn1cc(-c2nsc(N)n2)cn1	36753343	BWXNRUUEKDBXNF-UHFFFAOYSA-N	181.224	0.521	0	40	ACAB	in-vitro
N[C@@H]1C[C@@H]2C[C@H](C(=O)O)[C@H]1C2	39066462	FDKRNUDLJGQKFB-BNHYGAARSA-N	155.197	0.444	0	40	ACAB	
C1CCN(CCO[C@@H]2CCNC2)C1	51782036	AMYRMEVIRVFPMK-SNVBAGLBSA-N	184.283	0.461	0	40	ACAB	in-vitro
OC[C@@H]1CCN(CC2CC2)C1	51887265	UFPFRNWVKGIXEQ-SECBINFHSA-N	155.241	0.711	0	40	ACAB	
O[C@H]1CCCN(CC2CCOCC2)C1	52175435	JITWAZKWFXNCQS-NSHDSACASA-N	199.294	0.870	0	40	ACAB	
C=CC(=O)N1CCC[C@H](CC(=O)O)C1	54296158	KHOLKKBBHYAMQW-MRVPVSSYSA-N	197.234	0.886	0	40	ACAB	
Cc1ccn(CCC(N)=S)c(=O)c1	57872659	IYXGEZLSKCBZJU-UHFFFAOYSA-N	196.275	0.833	0	40	ACAB	
CN1CCCN(c2cnccn2)CC1	59259561	LHALOVXPEFNOGI-UHFFFAOYSA-N	192.266	0.619	0	40	ACAB	
Cc1cc(C(=O)N2CC(O)C2)c(C)o1	62808401	QWYYWMYIYNWCKE-UHFFFAOYSA-N	195.218	0.713	0	40	ACAB	
Cc1ccc(OCC(N)=O)c(C=O)c1	70955377	IWOSKQIRYXRPLP-UHFFFAOYSA-N	193.202	0.672	0	40	ACAB	
NCc1ccc(C[C@@H](N)C(=O)O)cc1	71257747	GNVNKFUEUXUWDV-SECBINFHSA-N	194.234	0.100	0	40	ACAB	in-vitro
CNc1nc2nc(C)cc(C)n2n1	71405501	DCUSHJLRKUKRGG-UHFFFAOYSA-N	177.211	0.783	0	40	ACAB	
Cc1nnc2cc(N)nn2c1C	75545679	PVGNUWCMPQXJFL-UHFFFAOYSA-N	163.184	0.323	0	40	ACAB	
CN[C@H]1CCCC[C@@H]1NC(C)=O	79437323	CPTZEKGTLSQJKN-IUCAKERBSA-N	170.256	0.653	0	40	ACAB	
Cn1ccnc1-c1cc(N)on1	82162965	HFHMWEXUOMUSMI-UHFFFAOYSA-N	164.168	0.657	0	40	ACAB	in-vitro
O=S1(=O)CCCN[C@H](C2CC2)C1	85315527	OGLWZEZSFDUQRN-QMMMGPOBSA-N	189.280	0.173	0	40	ACAB	
O=C1N[C@H]2CC[C@H]2O1	95347557	SWPHEDFPEADJIA-IUYQGCFVSA-N	113.116	0.257	0	40	ACAB	
COc1n[nH]c(C(=O)O)c1Cl	96509286	YPNZBNNLAIGEIO-UHFFFAOYSA-N	176.559	0.770	0	40	ACAB	
CC(=O)c1coc(=O)cc1O	104129731	CXWLXQBHCPHFAI-UHFFFAOYSA-N	154.121	0.548	0	40	ACAB	
O=c1cc2n(c(=O)[nH]1)CCCCC2	107340148	KGQVFESKVLXBLD-UHFFFAOYSA-N	180.207	0.263	0	40	ACAB	
S=C(Nc1ncccn1)NC1CC1	225176029	PDDQWKVGDKYUNZ-UHFFFAOYSA-N	194.263	0.925	0	40	ACAB	
NNc1ccc2c(c1)OCC2	225812557	XJPYIHHOKGBNAB-UHFFFAOYSA-N	150.181	0.907	0	40	ACAB	
CC(C)(C)C(=O)N1C[C@H]2[C@H](CN)[C@H]2C1	248262523	MWZNEGPILIBSRO-PSVAKVPMSA-N	196.294	0.696	0	40	ACAB	
Cc1nn(C[C@@H]2CCCO2)c(=O)n1C	585650637	CNKMXFVRKOJLNM-QMMMGPOBSA-N	197.238	0.069	0	40	ACAB	
C[C@]1(C(=O)O)C[C@]1(C)C(=O)O	1037069	SLBKGBQKBVOZRI-RNFRBKRXSA-N	158.153	0.572	0	40	ACAB	
CCN(CC)CCCNC	1693396	SMJVVYQWUFKTKZ-UHFFFAOYSA-N	144.262	0.938	0	40	ACAB	
N[C@H](Cc1ccc(O)cc1O)C(=O)O	1697292	UTIMIHJZXIJZKZ-SSDOTTSWSA-N	197.190	0.052	0	40	ACAB	in-vitro
CN1C2=NC(=O)CN2c2ccccc21	3764920	ZEAKTRQTKGLBBL-UHFFFAOYSA-N	187.202	0.839	0	40	ACAB	
O=C(O)[C@]1(O)C[C@@H]2C=C[C@H]1C2	3851552	JSMFWZNMLQZDHK-CHKWXVPMSA-N	154.165	0.398	0	40	ACAB	
O=C(O)[C@H](F)Sc1ncccn1	4014713	BLJHCMCKRYBABF-SCSAIBSYSA-N	188.183	0.949	0	40	ACAB	
CCOC(=O)c1nonc1C	4343169	KKLXHHIQNAUGMV-UHFFFAOYSA-N	156.141	0.555	0	40	ACAB	
C[C@@H]1[C@H](O)CN1C(C)(C)C	5105206	XIKNVZCYMOPOSS-RNFRBKRXSA-N	143.230	0.850	0	40	ACAB	
N[C@H]1CC[C@H]2CCC[C@@H](N)[C@@H]12	5600314	FPLBMCXCWOLOGR-HXFLIBJXSA-N	154.257	0.851	0	40	ACAB	
NC(=O)Nc1ccc(CC(=O)O)cc1	6092832	JNIAIQHNSULCDL-UHFFFAOYSA-N	194.190	0.804	0	40	ACAB	in-vitro
COCc1cc(C(=O)O)n[nH]1	6718938	UAJNGJPTGMEKLM-UHFFFAOYSA-N	156.141	0.254	0	40	ACAB	
C/C=C\C(=O)OC	13380319	MCVVUJPXSBQTRZ-ARJAWSKDSA-N	100.117	0.736	0	40	ACAB	
OCc1cc2n(n1)CCC2	18482266	PQRBAZCVIZIHPD-UHFFFAOYSA-N	138.170	0.322	0	40	ACAB	in-vitro
C[C@@H]1CNC[C@@H](C2CC2)O1	18879429	RNKRUMKDAJVRSL-SVRRBLITSA-N	141.214	0.773	0	40	ACAB	in-vitro
Nc1nccn1CC1CC1	19136688	IWMMZKSYTRGRCN-UHFFFAOYSA-N	137.186	0.875	0	40	ACAB	in-vitro
Cc1ccc(C(=O)N2CCNCC2)o1	20248621	ABYZLSXCMLRWPK-UHFFFAOYSA-N	194.234	0.633	0	40	ACAB	in-vitro
NNc1cc(F)cc(F)n1	21990761	QAOLSEWSDLEITH-UHFFFAOYSA-N	145.112	0.645	0	40	ACAB	
C[C@@H](O)CNCCNCc1ccco1	22777064	WXMNZVVKEGUODK-SECBINFHSA-N	198.266	0.340	0	40	ACAB	
O[C@H]1CNCc2cc3c(cc21)OCO3	24717701	GELIQHGXKLXDKQ-QMMMGPOBSA-N	193.202	0.552	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CCO[C@H]21	34621652	GXZWDGVVQCYWMR-HSUXUTPPSA-N	142.154	0.194	0	40	ACAB	
C[C@](O)(CN)C1CC1	35278891	PSDJRLLXPKWQLH-LURJTMIESA-N	115.176	0.106	0	40	ACAB	in-vitro
O=c1[nH]c2ccccc2nc1CCO	35327106	XCWICZAXQRJUPN-UHFFFAOYSA-N	190.202	0.458	0	40	ACAB	
C[C@@H](CO)NCc1ccccn1	35602516	UNXXZZBCTYIRIR-QMMMGPOBSA-N	166.224	0.552	0	40	ACAB	
OCc1cccc2nccn12	38282085	HTTSIZUFZZFCTK-UHFFFAOYSA-N	148.165	0.827	0	40	ACAB	in-vitro
C[C@H](O)CC1CCNCC1	39340849	GHQBJLLYEHMIQT-ZETCQYMHSA-N	143.230	0.757	0	40	ACAB	
COC(=O)Cc1ccon1	40546536	YWEBQYUNWUOOOB-UHFFFAOYSA-N	141.126	0.390	0	40	ACAB	
O=C(OC1CNC1)c1ccco1	42768428	QBTRJFZEMREZSV-UHFFFAOYSA-N	167.164	0.408	0	40	ACAB	
CCn1cc(CN2CC[C@@H](N)C2)cn1	50541313	DUQUKRBMJMTETR-SNVBAGLBSA-N	194.282	0.436	0	40	ACAB	
F[C@H]1CNC[C@@H]1F	51951732	PHFTVEADDMICLE-IMJSIDKUSA-N	107.103	0.266	0	40	ACAB	
O=C(O)C(F)(F)c1cncnc1	52886672	ASKPEUVPHCJIKL-UHFFFAOYSA-N	174.106	0.653	0	40	ACAB	
C[C@@H](N)c1nnnn1C1CC1	62494634	NRZCYFRZFCBZDX-SCSAIBSYSA-N	153.189	0.028	0	40	ACAB	in-vitro
CNCc1cccc(OCC(=O)O)c1	62717063	LXUODOKGFNQFND-UHFFFAOYSA-N	195.218	0.869	0	40	ACAB	
Cn1cncc1[C@H]1CCNC1	72187583	XUZOJBKLPWHWMM-ZETCQYMHSA-N	151.213	0.497	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](O)C1(C)C	72207072	RTLVMNUNRIGUDL-RQJHMYQMSA-N	172.224	0.957	0	40	ACAB	
C[C@H]1CNC[C@H]1N(C)C	74941773	WPWPUGYLNCMHFP-NKWVEPMBSA-N	128.219	0.156	0	40	ACAB	in-vitro
Cc1nc2c([nH]1)C[C@H](O)CC2	76089131	XTTARHVPODFWRD-ZCFIWIBFSA-N	152.197	0.568	0	40	ACAB	
C[C@H](CCN)C(C)(C)N	85388924	IFDXKEMLINMVHJ-ZCFIWIBFSA-N	130.235	0.709	0	40	ACAB	
O=S(=O)(NC1CC1)c1ccccn1	91352889	MOYXEULDNASXDQ-UHFFFAOYSA-N	198.247	0.522	0	40	ACAB	
O=C1C[C@H]2CN[C@@H](C1)C2	95093289	YKHKXSSNUGYASF-NTSWFWBYSA-N	125.171	0.327	0	40	ACAB	
CN1CC[C@]2(CCCO2)C1	96051028	BSTAKPHVNCQMES-MRVPVSSYSA-N	141.214	0.871	0	40	ACAB	
Oc1cnn(-c2ccccn2)c1	96510726	HVCRNGCPYWZDAS-UHFFFAOYSA-N	161.164	0.973	0	40	ACAB	
CC[C@H](O)C1(CO)CCC1	96527253	IKFASERVTZAJHI-ZETCQYMHSA-N	144.214	0.920	0	40	ACAB	
CC(C)(C)c1nn(CCO)c(N)c1N	96527735	HADCZBYVBGZYOM-UHFFFAOYSA-N	198.270	0.337	0	40	ACAB	
COc1ccccc1C1=NNC(=O)C1	100028471	PTRBUAZKUXKQRB-UHFFFAOYSA-N	190.202	0.919	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2CC[C@@H]1C[C@H]2O	100243215	VWUFGLKXNWAAIU-GBNDHIKLSA-N	156.181	0.478	0	40	ACAB	
CC1=Nc2nonc2NC(=O)C1	100668794	WHUKWURZNHHQCT-UHFFFAOYSA-N	166.140	0.504	0	40	ACAB	
NCCC1=CN2C=CC=C[C@H]2N1	103904092	ODPLBUNZJZWLQS-VIFPVBQESA-N	163.224	0.491	0	40	ACAB	
O=C(O)[C@@H]1OC[C@H]2COCC[C@H]21	238850836	CXVDZTINHSQBKZ-FSDSQADBSA-N	172.180	0.123	0	40	ACAB	in-vitro
COC(=O)[C@@]1(N)CC[C@H]1C(C)C	242495751	GPHYJXYHCLYUCD-IONNQARKSA-N	171.240	0.923	0	40	ACAB	
O[C@@H]1CC[C@H]1Nc1cnccn1	306359247	KZVUGOBIULXFGY-RNFRBKRXSA-N	165.196	0.412	0	40	ACAB	
CCNC(=O)c1cn(CC)nc1N	1548919416	RZWDIVKUBPXEFU-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
COC[C@@H](N)[C@@H](O)c1ccccc1	409382	SNTCCWUWWYWRLN-ZJUUUORDSA-N	181.235	0.694	0	40	ACAB	
CCOC(=O)c1noc(N(C)C)n1	1396814	BDYXSBNXDQVTEB-UHFFFAOYSA-N	185.183	0.312	0	40	ACAB	
CNC(=O)c1ccncc1	1561776	PLWAKFARFCNHJO-UHFFFAOYSA-N	136.154	0.441	0	40	ACAB	in-vitro
Nc1ccc(Cl)cc1-n1cnnn1	2538736	NJZRFLQESUEINN-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
CSCOC(C)=O	2545384	LCUMNXCSNFGGGH-UHFFFAOYSA-N	120.173	0.870	0	40	ACAB	in-vitro
NC(=O)C(=O)Nc1ccc(F)cc1	4525690	SYKIPTLPVIMPBS-UHFFFAOYSA-N	182.154	0.250	0	40	ACAB	
Cc1nn(C)c2c(N)[nH]nc12	4880238	NRFSAUPFSVGCRI-UHFFFAOYSA-N	151.173	0.187	0	40	ACAB	
c1cc2[nH]ccn2n1	5117052	SPMVOOSTCPEXEO-UHFFFAOYSA-N	107.116	0.662	0	40	ACAB	
NCc1nnc(-c2cccnc2)o1	11585602	SHTZAGGECCECIA-UHFFFAOYSA-N	176.179	0.590	0	40	ACAB	
Cc1n(C)c2ccccc2[n+]1N	16675735	WFONGJSWYLOHKJ-UHFFFAOYSA-N	162.216	0.488	0	40	ACAB	
O=c1ccc2c([nH]1)NCC2	18562747	NIWSEVKZLRZWDW-UHFFFAOYSA-N	136.154	0.343	0	40	ACAB	
CN(C)c1nccc([C@H]2CCCN2)n1	19686336	QVDVTYGOEXPFDN-MRVPVSSYSA-N	192.266	0.967	0	40	ACAB	
COC(=O)[C@@H](O)c1cccs1	34122929	JVILUIPLJQOKFK-LURJTMIESA-N	172.205	0.955	0	40	ACAB	
CCC(=O)NC1CC(N)C1	36237042	LMNHXOBHKZOQEJ-UHFFFAOYSA-N	142.202	0.002	0	40	ACAB	
CCOC(=O)c1cc2n(n1)CCOC2	36473359	OXKHHZJNEHYAPB-UHFFFAOYSA-N	196.206	0.590	0	40	ACAB	in-vitro
C[C@](N)(C(=O)O)C(F)F	38995522	RKQHFEJWTUHAIH-SCSAIBSYSA-N	139.101	0.054	0	40	ACAB	
CCOC(=O)CCC(=N)N	40539429	WFLQKKAOJXSPIK-UHFFFAOYSA-N	144.174	0.266	0	40	ACAB	
O[C@H]1CCCC[C@]12NCCS2	43827796	DZCJQVCQYHOUPW-JGVFFNPUSA-N	173.281	0.954	0	40	ACAB	
CC[C@@H](C)[C@H](N)CC(=O)OC	51690063	KSOJIFJZDIQTQN-RNFRBKRXSA-N	159.229	0.923	0	40	ACAB	
N[C@@H]1CC12CCOCC2	52126273	DZKJNOMPBWITCE-ZCFIWIBFSA-N	127.187	0.514	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CC(c2cccs2)=NN1	59690969	JEGPFXWURSZSBB-LURJTMIESA-N	196.231	0.899	0	40	ACAB	
FC(F)(F)[C@H]1COCCN1	60280094	QLADYDPROMQLCA-SCSAIBSYSA-N	155.119	0.537	0	40	ACAB	in-vitro
O[C@@H]1CCN(c2ccc(Cl)nn2)C1	61707633	FQPKMXPPMDKWII-ZCFIWIBFSA-N	199.641	0.701	0	40	ACAB	
CC(C)NC(=O)[C@@H]1CCNC1	62112008	XVKARYLNCNLMIO-SSDOTTSWSA-N	156.229	0.121	0	40	ACAB	
Cc1noc(-c2cccnc2NN)n1	70451568	LJCJRZBOZVWTBJ-UHFFFAOYSA-N	191.194	0.726	0	40	ACAB	
O=C(O)c1ccn(-c2ccncc2)n1	70707902	XWQIEMRCIPUTMI-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
COCCn1nc(C(=O)O)cc1C	71499482	CPDBTNUMIXFTFQ-UHFFFAOYSA-N	184.195	0.536	0	40	ACAB	
CC(C)N1CCc2ncnc(N)c2C1	72221040	CZZYDRJSSZDFBR-UHFFFAOYSA-N	192.266	0.825	0	40	ACAB	
CN(C)c1ccnc([C@@H]2CCCN2)n1	72343758	SXHCHTMTUXUJCV-QMMMGPOBSA-N	192.266	0.967	0	40	ACAB	
CSc1nnc(CO)n1C1CC1	75844713	RJDOENCFFVMFFR-UHFFFAOYSA-N	185.252	0.827	0	40	ACAB	
CN1CC[C@H](CN(CCO)C2CC2)C1	79406098	HQMZCWZUCKOTLC-JTQLQIEISA-N	198.310	0.395	0	40	ACAB	
CCN(CCN)[C@H]1CCCN(C)C1	79406195	FQBRIAFBDKOTLB-JTQLQIEISA-N	185.315	0.361	0	40	ACAB	
COC[C@](N)(CO)c1ccccc1	82907105	HVKXIVOQRGJRCY-SNVBAGLBSA-N	181.235	0.479	0	40	ACAB	
O[C@]1(C2CC2)CCNC1	83119860	VDDGQWSGGBMWQU-SSDOTTSWSA-N	127.187	0.121	0	40	ACAB	in-vitro
Cc1ccc2c(c1)[C@@H](O)[C@H](N)CN2C	84769130	WZBHDROUCHBDAS-MWLCHTKSSA-N	192.262	0.806	0	40	ACAB	
CN(C)[C@H](C(=O)O)c1cncn1C	85171893	ODNDGSYWFCFBHR-ZETCQYMHSA-N	183.211	0.107	0	40	ACAB	biogenic
Nc1ncc(C(=O)O)c2cccnc12	85383847	KTQZSWAYGJGRHD-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
N[C@@H]1CCO[C@H]1c1cccnc1	86248997	LYPUGHDFPYWKIG-BDAKNGLRSA-N	164.208	0.870	0	40	ACAB	
CCO[C@H]1CC(=O)[C@@H]1OC	95347791	KMEDOJXSKLWINH-BQBZGAKWSA-N	144.170	0.379	0	40	ACAB	
Cc1ccc([C@@H]2NC(=O)NC2=O)s1	100908168	YPOUMSQSWCYMRQ-LURJTMIESA-N	196.231	0.937	0	40	ACAB	
FC1(F)[C@H]2CCN[C@@H]21	106483572	ATRXMQFZLMJKEH-IMJSIDKUSA-N	119.114	0.613	0	40	ACAB	
CCN(C)C(=O)c1cnn(C)c1N	133929814	RVWVBYPCGQMTAK-UHFFFAOYSA-N	182.227	0.094	0	40	ACAB	
C[C@@H]1CCCN(C(=N)CO)C1	218745205	LJDVTAICIPSWMW-SSDOTTSWSA-N	156.229	0.688	0	40	ACAB	
Cn1ccc2cnc(CN)nc21	238552198	ZBFAJMLLCCQPLI-UHFFFAOYSA-N	162.196	0.427	0	40	ACAB	
O=C(O)C1=N[C@H]2CCOC[C@H]2S1	238701781	LYGGIBPKYXRWAL-CRCLSJGQSA-N	187.220	0.374	0	40	ACAB	
Cn1ncc2c1C[C@H]1CC[C@H]2[C@H]1O	575425251	RZDUGMUJNZKIHU-XSSZXYGBSA-N	178.235	0.831	0	40	ACAB	
Cc1ccc(CO)cc1NN	2546196	FIGPQRDZBVLCQV-UHFFFAOYSA-N	152.197	0.773	0	40	ACAB	
O=C1N=N[C@@H]2NC=CN3C=CC=C1[C@H]23	5662642	GUHYQRDBUMLYAM-SFYZADRCSA-N	188.190	0.504	0	40	ACAB	
CC(C)OCCC(=O)O	12481080	DVNBASXKSCNLKQ-UHFFFAOYSA-N	132.159	0.886	0	40	ACAB	in-vitro
O=C(O)/C=C\CCC(=O)O	16052107	HSBSUGYTMJWPAX-IWQZZHSRSA-N	144.126	0.492	0	40	ACAB	
Cc1cc(C)n(C(=N)N[N+](=O)[O-])n1	17293430	YJQYMUPERFRTJO-UHFFFAOYSA-N	183.171	0.064	0	40	ACAB	
CSCC[C@H](N)[P@@H](=O)O	29326788	CZRBNMUARBZMHQ-SCSAIBSYSA-N	169.186	0.491	0	40	ACAB	in-vivo
C[C@H]1CN(C(=S)S)[C@H](C)CN1	31302420	WZGAXFZTASRQJD-NTSWFWBYSA-N	190.337	0.883	0	40	ACAB	
CC[C@@H](C)[C@H](NC(C)=O)C(=O)OC	34286279	JPQWQTHLAKUOOA-SVRRBLITSA-N	187.239	0.710	0	40	ACAB	
C[C@@](O)(CN)c1ccc2c(c1)OCO2	36155137	ATRBKPUNZVAPFX-SNVBAGLBSA-N	195.218	0.582	0	40	ACAB	
C[C@H]1CC[C@@H](C)N1CC(=O)O	36379721	OASXJQXXBOTLPU-KNVOCYPGSA-N	157.213	0.944	0	40	ACAB	in-vitro
COC(=O)[C@](C)(N)c1cccnc1	37459674	ZRYXOGOJDQMBEL-SECBINFHSA-N	180.207	0.429	0	40	ACAB	
N[C@H]1CCN(C(=O)c2ccncc2)C1	50228616	WXJSBXUTAKFEAK-VIFPVBQESA-N	191.234	0.255	0	40	ACAB	in-vitro
COCCOc1nccnc1C(=O)O	54553145	NSPIYXMTLICLMZ-UHFFFAOYSA-N	198.178	0.200	0	40	ACAB	
OCc1cc[nH]c1	57340980	KQBJJBPSKBSJTM-UHFFFAOYSA-N	97.117	0.507	0	40	ACAB	in-vitro
N[C@H]1c2ccccc2OC[C@@H]1O	75546640	JVPRWKWUBCZNJO-CBAPKCEASA-N	165.192	0.440	0	40	ACAB	
CN1CCC[C@H](N(CCN)C2CC2)C1	79406353	CBJAIDZZILBYMO-NSHDSACASA-N	197.326	0.504	0	40	ACAB	
C[C@H]1CCCCN1C[C@@H]1COCCN1	83874133	LOKLVVRXLVWIQB-WDEREUQCSA-N	198.310	0.849	0	40	ACAB	
N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2	84136975	XTRAFRAABTWAQF-RNJXMRFFSA-N	153.225	0.903	0	40	ACAB	in-vitro
Cc1nn(C)cc1CCO	84283950	NTUWQPVDVNTTSI-UHFFFAOYSA-N	140.186	0.263	0	40	ACAB	
CC(C)(O)[C@H](N)C1CC1	84327320	UPUDUWVEAZOVQS-ZCFIWIBFSA-N	129.203	0.495	0	40	ACAB	
Cc1cnn(-c2cnccn2)c1	87969590	RVNQMBURXSZHEY-UHFFFAOYSA-N	160.180	0.971	0	40	ACAB	
O=C(O)Cc1ccnn1CCF	95098611	BGTMISDAYPSYKL-UHFFFAOYSA-N	172.159	0.480	0	40	ACAB	
COC(=O)c1cnc2c(c1)CNCC2	95635303	RHAYKLMVCWCFAW-UHFFFAOYSA-N	192.218	0.514	0	40	ACAB	in-vitro
O=C1CC(=O)N(C2CCCC2)C(=O)N1	101150267	FZNCNRODGOAWTR-UHFFFAOYSA-N	196.206	0.398	0	40	ACAB	
N[C@H](CO)c1cncc(F)c1	104528458	JTFJNWJSUFENLY-SSDOTTSWSA-N	156.160	0.213	0	40	ACAB	
NC1CCC(n2ccnn2)CC1	108286000	VAWCWWMADSCPDU-UHFFFAOYSA-N	166.228	0.721	0	40	ACAB	
C[C@@H](O)[C@H]1CCCCO1	162113898	JSTOTKFHZZYCBV-RNFRBKRXSA-N	130.187	0.936	0	40	ACAB	
C[C@@H]1CC[C@H](C(C)(C)O)N1	169451385	HMXPKRUPFUYKLP-RNFRBKRXSA-N	143.230	0.898	0	40	ACAB	
N[C@H]1C[C@@H]1S(=O)(=O)c1ccccc1	217982044	BCWOIEUIRGXSFG-IUCAKERBSA-N	197.259	0.560	0	40	ACAB	
Cc1oncc1C(=O)N[C@@H]1CC[C@H]1O	585297394	CKKOFFBUJMASEZ-HTQZYQBOSA-N	196.206	0.236	0	40	ACAB	
Cc1cc(CN[C@@H]2CC[C@H]2O)no1	585298221	RLYWNQITGYWUBD-RKDXNWHRSA-N	182.223	0.596	0	40	ACAB	
O=C1CCC[n+]2ccccc21	337475	VNRJKJFPDFARHO-UHFFFAOYSA-N	148.185	0.951	0	40	ACAB	
CC(C)[C@H](CC(=O)O)[C@H](N)C(=O)O	1631046	MOPYLICRFHPQOR-FSPLSTOPSA-N	189.211	0.145	0	40	ACAB	
CO/C=C/C(OC)OC	2168588	JGVSIZVWGGQMPY-SNAWJCMRSA-N	132.159	0.765	0	40	ACAB	
COc1ccc(F)cc1[C@H](N)C(=O)O	2582475	HAHPJMDTPGTVGQ-QMMMGPOBSA-N	199.181	0.919	0	40	ACAB	in-vitro
C[C@]12CCC(=O)N1CCCN2	4487299	OEGYKKRPXVDQFK-MRVPVSSYSA-N	154.213	0.318	0	40	ACAB	biogenic,in-vitro
O[C@@H]1CC[C@@H]2NCCC[C@@H]2C1	4984016	QMQARUHERXCTNJ-HLTSFMKQSA-N	155.241	0.899	0	40	ACAB	in-vitro
Nc1cccnc1N1CCC(O)CC1	19262230	RHVPVIHKAXXDOR-UHFFFAOYSA-N	193.250	0.625	0	40	ACAB	in-vitro
CO[C@H]1CCCC[C@@H]1N	19274889	NBWFBXBZOBXMHO-BQBZGAKWSA-N	129.203	0.903	0	40	ACAB	
CNCC(=O)N(C)Cc1ccccc1	19427859	PZGATTGQXYLTOH-UHFFFAOYSA-N	192.262	0.864	0	40	ACAB	
CC[C@H](C)NC(=O)[C@H](C)N	19475109	MZBPIBHKPQRGGT-WDSKDSINSA-N	144.218	0.248	0	40	ACAB	in-vitro
CC[C@H](C)[C@H](N)CN1CCN(C)CC1	19852483	DMLCLPBZYXTHDG-WDEREUQCSA-N	199.342	0.607	0	40	ACAB	
CN(CCO)c1ccc(N)cn1	19862542	QCHDTOMXHJHLPB-UHFFFAOYSA-N	167.212	0.092	0	40	ACAB	
CN(CC(=O)O)C(=O)C1CCC1	21959506	FQBUYALBYNYAFC-UHFFFAOYSA-N	171.196	0.330	0	40	ACAB	in-vitro
CCc1noc(C)c1C(=N)N	26898022	SSZSQSVSKLLODY-UHFFFAOYSA-N	153.185	0.829	0	40	ACAB	in-vitro
C1C[C@H](CNC2CC2)CN1	26898265	ODXGUKYYNHKQBC-ZETCQYMHSA-N	140.230	0.348	0	40	ACAB	
CC(=O)C(=O)OC(C)C	34049581	WUBJISGMPZWFKY-UHFFFAOYSA-N	130.143	0.527	0	40	ACAB	
CNC(=O)CCCCC(=O)O	35721138	GWSSURYRYDYOGR-UHFFFAOYSA-N	159.185	0.377	0	40	ACAB	in-vitro
CCN(CCO)c1ccc(CN)cn1	37899881	VEHMHWQVXUJFPQ-UHFFFAOYSA-N	195.266	0.359	0	40	ACAB	
COC(=O)[C@H]1SC[C@H](C)C1=O	38949704	FOGAQTVNXLQDSO-NJGYIYPDSA-N	174.221	0.480	0	40	ACAB	
CNCCC(=O)Nc1cccnc1	43599574	JWESCEYNLBVYTF-UHFFFAOYSA-N	179.223	0.630	0	40	ACAB	
Cc1nccn1[C@H]1CCNC1	51783677	INHRHKUMMRINAQ-QMMMGPOBSA-N	151.213	0.726	0	40	ACAB	
O=C1OCCCN1[C@@H]1CCNC1	52094069	GIXMETUODMRGCK-SSDOTTSWSA-N	170.212	0.191	0	40	ACAB	
CC(C)C(=O)N1CCNC[C@H]1C	54369990	OZOSYPUCRXIOTA-MRVPVSSYSA-N	170.256	0.463	0	40	ACAB	
CC(=O)C(C)(C)S(=O)(=O)N(C)C	60313827	LRJWGSFZZVOUCL-UHFFFAOYSA-N	193.268	0.245	0	40	ACAB	
Cc1cccc(N2CC[C@@H](O)C2)n1	61707369	ZOOCBEPIAVAURS-SECBINFHSA-N	178.235	0.961	0	40	ACAB	
CC(C)CN1C(=O)CNC1=O	62724126	ZKTRWHGISIMJET-UHFFFAOYSA-N	156.185	0.194	0	40	ACAB	
OCC[C@H]1CCCO1	69049532	FCAJYRVEBULFKS-ZCFIWIBFSA-N	116.160	0.548	0	40	ACAB	in-vitro
O=S(=O)(O)c1ccc2c(c1)CCN2	72227026	PAIWTNHDWUIISN-UHFFFAOYSA-N	199.231	0.901	0	40	ACAB	
COC(=O)c1c(C)cc[nH]c1=O	72416584	QNMRYVHJMCXZLY-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
CCc1ncoc1C(=O)O	77260281	BWAIQFNTWYCLSR-UHFFFAOYSA-N	141.126	0.935	0	40	ACAB	in-vitro
CC(=O)N1CC[C@H](N)[C@H](C)C1	82164675	UPEWNNQEXBGTAZ-SVRRBLITSA-N	156.229	0.202	0	40	ACAB	in-vitro
O[C@@H]1COC[C@H]1c1ccco1	85398605	SWKCMSYLHLXADV-RNFRBKRXSA-N	154.165	0.754	0	40	ACAB	
COC(=O)[C@@H](F)C(C)=O	100218282	FXZAMEPLYGXHJI-BYPYZUCNSA-N	134.106	0.087	0	40	ACAB	
O=C(O)[C@@]12CCCN[C@H]1C2	100440791	NMVZOHZFNGIUTJ-CAHLUQPWSA-N	141.170	0.213	0	40	ACAB	
Nc1cnc2n1CCC2	106716559	OWZUESWAMPZZOV-UHFFFAOYSA-N	123.159	0.412	0	40	ACAB	
N[C@H]1COC[C@@H]1Oc1ccc(F)cc1	218680793	GZFLQWFPXRXPTE-UWVGGRQHSA-N	197.209	0.931	0	40	ACAB	
C[C@H]1[C@H](N)C(=O)N1c1ccccc1	225775713	HPWWFBYRGUSZJS-CBAPKCEASA-N	176.219	0.749	0	40	ACAB	
Cc1nnc(O)n1CC1CC1	585650992	LDRYOMGVIFNIFA-UHFFFAOYSA-N	153.185	0.702	0	40	ACAB	
Cc1cc(N)[n+]2c(n1)SCC2	93626	MZVFWUJVTBUWIA-UHFFFAOYSA-O	168.245	0.365	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1[C@@H]3C2=O	173635	YUOZAHBGIJALKD-FPRJBGLDSA-N	152.149	0.152	0	40	ACAB	
CN(C=O)c1cccc(C(=O)O)c1	1726288	HJDJTNNFIKWZMK-UHFFFAOYSA-N	179.175	0.977	0	40	ACAB	
NCCCCn1cnnc1	2598093	VOXGHUHKUYDIHW-UHFFFAOYSA-N	140.190	0.017	0	40	ACAB	in-vitro
CCO[P@](=O)(O)CC(=O)O	3653639	YLAHEMNFTNVLCV-UHFFFAOYSA-N	168.085	0.293	0	40	ACAB	
Cc1cc(O)n(C)c(=O)c1C(=O)O	4992743	KHDHZSMTYNPGPP-UHFFFAOYSA-N	183.163	0.098	0	40	ACAB	
CS[C@@H]1CCS(=O)(=O)C1	5676564	XHLGKFGGHZLAMS-RXMQYKEDSA-N	166.267	0.537	0	40	ACAB	
COc1ccc2c(c1)C[C@H](N)CO2	16083027	IASHMYRTZOKHKP-QMMMGPOBSA-N	179.219	0.957	0	40	ACAB	
N[C@@H](CO)c1nc2ccccc2[nH]1	19403050	ZLKMHBJACFTDJS-LURJTMIESA-N	177.207	0.555	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@@H](C)N	19475103	MZBPIBHKPQRGGT-PHDIDXHHSA-N	144.218	0.248	0	40	ACAB	in-vitro
CC1(C)OC(=O)[C@H](CCO)O1	33614232	VOPYJHZPEZETOG-YFKPBYRVSA-N	160.169	0.047	0	40	ACAB	
OC1CCN([C@@H]2CCC[C@H]2O)CC1	37489672	BBKNTCXCGBETJJ-NXEZZACHSA-N	185.267	0.357	0	40	ACAB	
COCc1ccnc(C(=O)O)c1	39058594	UIUUZYJMNMXJEI-UHFFFAOYSA-N	167.164	0.926	0	40	ACAB	
CC(C)(N)c1cc(C(=O)O)no1	39058860	KFGQAODTARJZAD-UHFFFAOYSA-N	170.168	0.567	0	40	ACAB	
COc1ccc(C(=O)CO)c(OC)c1	39947497	QPRUDOBPHMUVDI-UHFFFAOYSA-N	196.202	0.879	0	40	ACAB	
C[C@H](N)c1cnc(N)nc1	40448481	PLXIMYFDIOUMRY-BYPYZUCNSA-N	138.174	0.079	0	40	ACAB	
Cc1c(C(=O)O)nn2c1OCC2	45930113	QLLBHAVNAKZPRZ-UHFFFAOYSA-N	168.152	0.282	0	40	ACAB	
CC(C)C1=NNC(S)=NN1	49474182	DVGKFRBYEDKXNJ-UHFFFAOYSA-N	158.230	0.350	0	40	ACAB	
COCc1noc([C@@H]2C[C@@H]2C(=O)O)n1	49672133	SXTORAOVWDCQGF-UHNVWZDZSA-N	198.178	0.404	0	40	ACAB	
CNC(=O)[C@H]1CCCC[C@@H]1N	55085987	CNTLKDRKZHDGJD-BQBZGAKWSA-N	156.229	0.250	0	40	ACAB	in-vitro
OCc1cc(C(F)(F)F)n[nH]1	57348444	KUVPCLYQVMRTPU-UHFFFAOYSA-N	166.102	0.921	0	40	ACAB	in-vitro
O=C(O)[C@H]1C[C@@H](OC(F)(F)F)CN1	71792892	KNQAAVYPDKAZPC-QWWZWVQMSA-N	199.128	0.338	0	40	ACAB	
Cn1c(=O)oc2cccc(N)c21	74405386	QLFYBORVPBFYNT-UHFFFAOYSA-N	164.164	0.714	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CO[C@@H](C1)C2=O	74942114	SPZGSNMAJIJKKB-ZLUOBGJFSA-N	170.164	0.065	0	40	ACAB	
Cc1cncnc1O[C@H]1CCCNC1	75121011	UXJSYVLSOAYLCH-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
Cn1cc(C(F)(F)F)nn1	82951403	OJDHLBJSZSGEER-UHFFFAOYSA-N	151.091	0.834	0	40	ACAB	
O=C(O)C1CN(c2ccccn2)C1	83351150	QOIMDRICSWPLLE-UHFFFAOYSA-N	178.191	0.602	0	40	ACAB	
CC1(C)CNCC[C@@H]1C(=O)O	84237892	QMWYVKHPUYWFFV-ZCFIWIBFSA-N	157.213	0.707	0	40	ACAB	
O=C(O)/C=C1/CN2CCC1CC2	87000833	HMBAIVPRKWEZCY-YVMONPNESA-N	167.208	0.723	0	40	ACAB	
O=C(O)[C@]1(C2CC2)CCCCN1	96509610	DAECXAVCZKBOBQ-SECBINFHSA-N	169.224	0.993	0	40	ACAB	
O=C(O)/C=C\C(=O)Nc1ncccn1	100446440	SPOFPHPGESYASY-IHWYPQMZSA-N	193.162	0.056	0	40	ACAB	
CC[C@H](N)[C@@H](CO)SC1COC1	163413028	CTKQWJNNTDWETL-JGVFFNPUSA-N	191.296	0.217	0	40	ACAB	
C[C@]12CC[C@H](O)[C@H](C1)C(=O)N2	225796499	XXHUIIKOCGONGK-HAFWLYHUSA-N	155.197	0.036	0	40	ACAB	
Cc1noc(CN2CCSCC2)n1	334736908	VKZCTILNIRDBIR-UHFFFAOYSA-N	199.279	0.927	0	40	ACAB	
NCC1(CO)CCC(=O)CC1	575631022	IDAIKHPAARLUKE-UHFFFAOYSA-N	157.213	0.067	0	40	ACAB	
CNC(=O)c1cn(CC2CC2)nn1	622274640	SRAJYFNEGDXTNK-UHFFFAOYSA-N	180.211	0.048	0	40	ACAB	
Cc1ncccc1O[C@@H]1COC[C@H]1O	687957715	ATCBGTGHFASZFQ-PSASIEDQSA-N	195.218	0.529	0	40	ACAB	
CN(C=O)c1ccccc1C(=O)O	1726599	MGJLYJNQJNEFPG-UHFFFAOYSA-N	179.175	0.977	0	40	ACAB	
O=C(O)[C@@H]1OC12CCCC2	2023429	DETMPYXZMQLKCX-YFKPBYRVSA-N	142.154	0.783	0	40	ACAB	
O=C1N[C@@H](O)c2ccccc2O1	2025849	VKDPWSRLHGLVEX-ZETCQYMHSA-N	165.148	0.780	0	40	ACAB	
CNc1nc(N)nc(OC)c1N=O	4085850	DOKZUOBSQRQIRG-UHFFFAOYSA-N	183.171	0.507	0	40	ACAB	
CC[C@@H]1OC(=O)C(=O)[C@H]1C	4262045	AYNMTGJJIRLCCD-WHFBIAKZSA-N	142.154	0.527	0	40	ACAB	
O=C1N=C(O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2O1	4705874	BSEKZMOBPPOFFB-JGWLITMVSA-N	165.148	0.053	0	40	ACAB	
CC[C@H](C)NC(=O)N1CCOCC1	5665709	YVIZIOYVHFAUHU-QMMMGPOBSA-N	186.255	0.827	0	40	ACAB	
C[P@@]1(=O)CCC(=O)O1	5764894	LFMAOMQWCSTELR-QMMMGPOBSA-N	134.071	0.841	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@@H]2[C@H](N1)[C@H]2C(F)(F)F	12506129	AUALRSWGZMNLIB-FCAWWPLPSA-N	195.140	0.610	0	40	ACAB	
CCOc1coc(C(=O)O)cc1=O	17316141	MISQQFLIPFPRQN-UHFFFAOYSA-N	184.147	0.737	0	40	ACAB	
O=C(NC[C@H]1CCCO1)[C@H]1CCCN1	19411897	CUHRZWVIZJBHKD-RKDXNWHRSA-N	198.266	0.034	0	40	ACAB	
CC(=O)N[C@H]1CCC[C@H](N)C1	19421956	KRARJZJDZKLDTA-YUMQZZPRSA-N	156.229	0.392	0	40	ACAB	
CCNCCC(=O)NCC	19737001	JNKNTVDDUSWEHW-UHFFFAOYSA-N	144.218	0.122	0	40	ACAB	
Cc1ccc(NCC(N)=O)cc1	20055934	JIPPLQKITODFEO-UHFFFAOYSA-N	164.208	0.892	0	40	ACAB	
O=C1NCN(C2CCCCC2)CN1	31342831	DPSJAAHDUCUUOC-UHFFFAOYSA-N	183.255	0.849	0	40	ACAB	
COC(=O)[C@@H](O)c1ccc(OC)cc1	32161153	RXVKSXZEZOODTF-VIFPVBQESA-N	196.202	0.902	0	40	ACAB	
Nc1ccn(C[C@@H]2CCCO2)n1	37418642	FHQGSEBZDFRYSB-ZETCQYMHSA-N	167.212	0.644	0	40	ACAB	
O=C(CCCO)C(F)(F)F	39125436	MQUFQHMYHVJCNY-UHFFFAOYSA-N	156.103	0.890	0	40	ACAB	
O[C@H]1CCN(CC[C@H]2CCCCN2)C1	42783330	GLDOVZMBTYZZBC-MNOVXSKESA-N	198.310	0.585	0	40	ACAB	
C[C@]1(O)C[C@@H]2C=C[C@H]3C[C@@H](O)[C@H]1[C@@H]32	43761832	FTNVZTMUYHTWIL-CQZONYGUSA-N	180.247	0.940	0	40	ACAB	
NC[C@H]1CCCC1=O	44249581	AFLIGFFKSOPBNA-RXMQYKEDSA-N	113.160	0.314	0	40	ACAB	in-vitro
CC1(C)CC[C@@H](CO)N1	57348581	VOQKLHVOCZHBOV-LURJTMIESA-N	129.203	0.509	0	40	ACAB	
COc1ccc([C@H](CN)CO)cc1	71498825	AIUMLVPEWKKZIZ-SECBINFHSA-N	181.235	0.730	0	40	ACAB	
O=C(O)c1ccc2cncnn12	82404741	GUMNWRMUBOJYLH-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
NCc1nccn2cccc12	82408878	NVIZLMSWTRPAHX-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	
O[C@@H](Cn1ccnc1)C(F)(F)F	82680368	HPXDNDMIZLIWCN-YFKPBYRVSA-N	180.129	0.806	0	40	ACAB	
COC(=O)c1c[nH]cc(C)c1=O	95961018	JEAVVLMOIVTYKR-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
CC(C)n1cnc(N)c1C(N)=O	96529545	SJDRIWMKTPSRIL-UHFFFAOYSA-N	168.200	0.145	0	40	ACAB	
CCOC(=O)[C@@H]1O[C@@H]1c1cncnc1	96529779	HXOUWPSKNNOOKQ-HTQZYQBOSA-N	194.190	0.480	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N	100635212	QIDKPXAOMOVSBB-XAMCCFCMSA-N	169.224	0.533	0	40	ACAB	
CC1(CCCN)N=N1	104587608	NMWJNUYCZYGPMO-UHFFFAOYSA-N	113.164	0.907	0	40	ACAB	
NCC[C@@H]1C[C@H]2CC[C@H]1O2	105728056	NBBCARZMEFEVIR-BWZBUEFSSA-N	141.214	0.903	0	40	ACAB	
CC(C)[C@H](O)C1CNC1	167522614	KIACQOMFJQFCSF-ZETCQYMHSA-N	129.203	0.223	0	40	ACAB	
COC(=O)COC[C@H](C)F	261013630	WZJBSCTXRROBBK-YFKPBYRVSA-N	150.149	0.534	0	40	ACAB	
CCOCc1nn(C)cc1C(=O)O	575441368	HQHFIUQMHHHDBO-UHFFFAOYSA-N	184.195	0.655	0	40	ACAB	
Cc1nccn1CC1(O)CCOCC1	585298989	YDTMIGUMJNTIQF-UHFFFAOYSA-N	196.250	0.733	0	40	ACAB	
CS(=O)(=O)N[C@H]1CC12CCC2	721216917	NURCYRJZUVDDAX-LURJTMIESA-N	175.253	0.478	0	40	ACAB	
N=C(N)CC(=O)N1CCCCC1	1442794	BMCGMTFNMYJGEE-UHFFFAOYSA-N	169.228	0.325	0	40	ACAB	
COC(=O)CCc1cnc(N)s1	1458747	WNQIAVUGWQSTCB-UHFFFAOYSA-N	186.236	0.831	0	40	ACAB	
NC[C@H](CO)Cc1ccccc1F	11978419	JGFUBQCVBJWPBR-MRVPVSSYSA-N	183.226	0.935	0	40	ACAB	in-vitro
CNC(=O)c1cnc2ccccc2n1	16189298	VUGZTLWWFVMSFC-UHFFFAOYSA-N	187.202	0.989	0	40	ACAB	
O=c1[nH]c2cc3n[nH]nc3cc2[nH]1	19202838	KKBAWAFKLRLXIG-UHFFFAOYSA-N	175.151	0.128	0	40	ACAB	
Cc1c[nH]c(CCN)n1	19737050	QADXALVFVOKVJB-UHFFFAOYSA-N	125.175	0.219	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H]1C(=O)NC(C)(C)CO	32719970	SRWDWPNJIPANHD-RQJHMYQMSA-N	171.240	0.530	0	40	ACAB	
CC(=O)OCC(=O)OC(C)(C)C	33975263	VDNPHBFPAAKQSJ-UHFFFAOYSA-N	174.196	0.891	0	40	ACAB	
NC[C@H](N)c1ccc(F)cc1	35677131	GWWSYDOECKBUGG-QMMMGPOBSA-N	154.188	0.784	0	40	ACAB	
CC[C@@H]1CCCCN1C(=O)CN	37022788	ZREYPZSYOSDWQM-MRVPVSSYSA-N	170.256	0.736	0	40	ACAB	
O[C@@H]1CCC[C@@H]1n1ccnc1	37490121	UFWXFQBIQIVZOP-JGVFFNPUSA-N	152.197	0.969	0	40	ACAB	
CC(C)(C)O[C@H]1CN[C@@H](C(=O)O)C1	39315849	XTQZONYRNXFGCY-RNFRBKRXSA-N	187.239	0.617	0	40	ACAB	
FCCOC[C@@H]1CCNC1	42771571	NFUHPJSEJAUFSZ-SSDOTTSWSA-N	147.193	0.582	0	40	ACAB	
CCCCN1CCNCCC1=O	42784333	JMUKCQSAVQHDQY-UHFFFAOYSA-N	170.256	0.608	0	40	ACAB	
Nc1nc(C(F)F)cc(=O)[nH]1	61630018	YNJJQWGRRCQTPU-UHFFFAOYSA-N	161.111	0.290	0	40	ACAB	
CNc1ccnn1C	62796914	KRWAHYMJTAHYQO-UHFFFAOYSA-N	111.148	0.462	0	40	ACAB	in-vitro
N[C@H]1CCCn2ccnc21	72206524	NOMQPDVXZMLJID-LURJTMIESA-N	137.186	0.677	0	40	ACAB	
CCN1CCC[C@@H](CN)C1=O	83962693	LVCJSPBAAZWLRN-ZETCQYMHSA-N	156.229	0.204	0	40	ACAB	
CN(C)c1cnccc1N	84426108	JQLUSIARPSHVSH-UHFFFAOYSA-N	137.186	0.730	0	40	ACAB	in-vitro
Nc1cc2n(n1)CCC2	85344547	FOGLHKKHHCEEAF-UHFFFAOYSA-N	123.159	0.412	0	40	ACAB	in-vitro
COCC(=O)N1CC[C@]2(CCOC2)C1	96051066	YYXQWYCJWSKQEI-JTQLQIEISA-N	199.250	0.272	0	40	ACAB	
Nc1c(O)nc2sccn12	98090162	KTTCEGQEWMOUIM-UHFFFAOYSA-N	155.182	0.684	0	40	ACAB	
CCc1nnc2ccc(CN)cn12	98214117	XVNZZDCDCKDXDT-UHFFFAOYSA-N	176.223	0.750	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]12	100009958	RUQZYIRKVNGHEL-YMJWHCTPSA-N	189.214	0.327	0	40	ACAB	
CN1[C@@H]2CSC[C@H]1C[C@@H](O)C2	102263554	DSYHKDDLZXNWCG-RNLVFQAGSA-N	173.281	0.557	0	40	ACAB	
Cn1nccc(Cl)c1=O	104458278	JXIFEBCWAJUBPN-UHFFFAOYSA-N	144.561	0.434	0	40	ACAB	
CC[C@@H]1NC(=O)N[C@@H]1C	104609148	WBNUVPGJLHTDTD-UHNVWZDZSA-N	128.175	0.466	0	40	ACAB	
CC(=O)c1c(C(=O)O)noc1C	104681157	ZQGDYCOFWCNDRC-UHFFFAOYSA-N	169.136	0.884	0	40	ACAB	
NC[C@]1(F)CCOC1	108279980	GPALTVKWFDQXPW-RXMQYKEDSA-N	119.139	0.074	0	40	ACAB	
CCNc1cc(C)nc(NCCN)n1	217511204	AZSAONXELJZVIQ-UHFFFAOYSA-N	195.270	0.587	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]1Cc1cncnc1	217825023	ZUFJMGRIVNUPEN-JGVFFNPUSA-N	178.191	0.740	0	40	ACAB	
OC1(CN2CCC2)CCOCC1	221240871	JVWHAPKMKCNXFE-UHFFFAOYSA-N	171.240	0.234	0	40	ACAB	
O=C1NCC[C@@H]2[C@@H]1N[C@@H]1CCCC[C@@H]21	247833486	LTPHXTBFEHIJRL-QEYWKRMJSA-N	194.278	0.653	0	40	ACAB	
COC(=O)[C@@H]1CCNC2(CC2)C1	258465375	HRRINSZEBGFYHE-SSDOTTSWSA-N	169.224	0.692	0	40	ACAB	
Cc1ccnc(O[C@@H]2COC[C@H]2N)c1	585653850	AAPUDHNJUCGFRP-RKDXNWHRSA-N	194.234	0.495	0	40	ACAB	
O=C(O)[C@H]1CCOC2(COC2)C1	953109245	OGABTFOOUNUHSR-LURJTMIESA-N	172.180	0.267	0	40	ACAB	
C[C@@]1(O)CC[C@H]1NC(=O)C1CC1	1776009506	QYZLFOUCVQBXAV-VXNVDRBHSA-N	169.224	0.426	0	40	ACAB	
C[S@@](=O)CC(=O)c1ccccc1O	269345	FWLIEUDMZIYEAW-ZDUSSCGKSA-N	198.243	0.953	0	40	ACAB	
C[C@H](O)CNc1cnccn1	406080	YZIKOHNWTJXHCB-LURJTMIESA-N	153.185	0.269	0	40	ACAB	
CC[C@H](C)N(C)CCO	2044299	WGZSNQQEBQLUIN-ZETCQYMHSA-N	131.219	0.709	0	40	ACAB	
O=C(O)CC[C@H](O)c1cccnc1	3869627	STZOZPPVGWNSMC-QMMMGPOBSA-N	181.191	0.980	0	40	ACAB	endogenous,in-man
NCCn1ccc(C2CC2)n1	4298929	RKGOWTMHXCPCJL-UHFFFAOYSA-N	151.213	0.719	0	40	ACAB	
O=C1N[C@@H](O)c2cccc(F)c2O1	5461616	AYKIXHPWJJDOKU-ZETCQYMHSA-N	183.138	0.919	0	40	ACAB	
COc1nc(OC)c2nc[nH]c2n1	8579912	PRTFLKXSYUGRCK-UHFFFAOYSA-N	180.167	0.370	0	40	ACAB	
N[C@H](c1cccc(F)c1)[C@@H](O)C(=O)O	8700589	XVPSWGNJNOSORO-HTQZYQBOSA-N	199.181	0.271	0	40	ACAB	
CC[C@H](C)NC(=O)[C@@H](C)N	19475105	MZBPIBHKPQRGGT-NTSWFWBYSA-N	144.218	0.248	0	40	ACAB	in-vitro
O=Cc1ccnc(N2CCOCC2)n1	22007461	GBCDUCDSMVPGKL-UHFFFAOYSA-N	193.206	0.126	0	40	ACAB	
c1ccc(CNC2=NCCN2)cc1	25502988	SDROEWZZAHSJDT-UHFFFAOYSA-N	175.235	0.735	0	40	ACAB	
C[C@H](CS[C@H](C)C(=O)O)C(=O)O	34111095	YFXYLSSOKGLAKG-RFZPGFLSSA-N	192.236	0.913	0	40	ACAB	in-vitro
CC[C@H](O)CNCc1ccncc1	37688656	PFHOZIUPYGLIBS-JTQLQIEISA-N	180.251	0.942	0	40	ACAB	
NC(=O)C1CCC(O)CC1	39064310	UCUHQXIAXJMZRI-UHFFFAOYSA-N	143.186	0.023	0	40	ACAB	in-vitro
CC(C)NC(=O)C1=NN(C)C(=O)CC1	40012149	IWPWACKPBGICRI-UHFFFAOYSA-N	197.238	0.119	0	40	ACAB	
CCNC(=O)c1ccccc1CN	40539266	BUDJTRKCUNWARR-UHFFFAOYSA-N	178.235	0.895	0	40	ACAB	
CCOC(=O)CN1CCC[C@H](O)C1	42222633	UFPOXIDCAFAGCW-QMMMGPOBSA-N	187.239	0.006	0	40	ACAB	in-vitro
Cc1nc([C@H]2CCCCN2)n[nH]1	48630555	UBKCTLGZRHZIND-SSDOTTSWSA-N	166.228	0.928	0	40	ACAB	in-vitro
CCCc1noc(CCC(=O)NC)n1	58292431	ORXSTAKZHUARJX-UHFFFAOYSA-N	197.238	0.701	0	40	ACAB	
COCc1ncc(CO)s1	62201669	BCJKVNCPCFIWEO-UHFFFAOYSA-N	159.210	0.782	0	40	ACAB	in-vitro
NCc1cnnn1-c1ccccc1	62263526	GKZAYLJZSNPSNH-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	
Cn1nnc(C=O)c1C(F)(F)F	62298741	GXPCQHOUNXZISH-UHFFFAOYSA-N	179.101	0.646	0	40	ACAB	
CCn1nccc1CNCCOC	69049599	XVRZUXIBTRPPGK-UHFFFAOYSA-N	183.255	0.639	0	40	ACAB	
CC(=O)NCCc1nccs1	70233083	MJXHFIFQXCQIMH-UHFFFAOYSA-N	170.237	0.822	0	40	ACAB	
Cc1nc(N(C)C)ccc1CN	72224142	LXQOYYQYGUIONF-UHFFFAOYSA-N	165.240	0.915	0	40	ACAB	
COc1ccc(C=O)cc1CN	83825156	XIHFENXTYFCEKZ-UHFFFAOYSA-N	165.192	0.966	0	40	ACAB	
Cc1n[nH]c2ncc(O)cc12	95935363	XSTKKCVBWNYRFY-UHFFFAOYSA-N	149.153	0.972	0	40	ACAB	
C[C@H]1[C@@H](C)[C@@H]1C(=O)O	104696992	VEQMUQZKBLIXLT-SCDXWVJYSA-N	114.144	0.973	0	40	ACAB	
C[C@@H]1CC[C@@H](C(=O)O)CN1C	107455831	KAFUJNCMLYVTKS-RNFRBKRXSA-N	157.213	0.801	0	40	ACAB	
Cn1nc(C2CCC2)nc1N	108331312	ZWOCXKRTRYDLIO-UHFFFAOYSA-N	152.201	0.665	0	40	ACAB	
Cn1cc(C(=O)N2CCCC2)nn1	169939103	AQDWVLAUISAQJM-UHFFFAOYSA-N	180.211	0.051	0	40	ACAB	
Cn1ncc(C(F)F)c1N	211824533	GLORZWUZVORQHK-UHFFFAOYSA-N	147.128	0.940	0	40	ACAB	
C[C@H]1C[C@@](C)(N)C[C@@H]1N	217891152	VCULFWOAEZSESU-LYFYHCNISA-N	128.219	0.461	0	40	ACAB	
C[C@H]1CCCCN1C[C@H]1COCCN1	242548497	LOKLVVRXLVWIQB-QWRGUYRKSA-N	198.310	0.849	0	40	ACAB	
CN(c1ncc(F)cn1)[C@@H]1CC[C@H]1O	585298577	XMRXFYPFWLNYDK-HTQZYQBOSA-N	197.213	0.575	0	40	ACAB	
Cc1ccc(-c2nn(C)c(=O)n2C)o1	630490171	NQTCOXVDOZHEKD-UHFFFAOYSA-N	193.206	0.687	0	40	ACAB	
O[C@H]1CCC[C@@]2(CC=CCOC2)[C@@H]1O	1547139886	ISFGCZDZUUACJB-HBNTYKKESA-N	198.262	0.855	0	40	ACAB	
COc1nonc1NC(C)=O	1052723	FIHWPQLHSMWEQR-UHFFFAOYSA-N	157.129	0.037	0	40	ACAB	
C[C@]1(O)C[C@H]2C[C@@H]1C[C@@H]2O	3120710	KCMGOCZMLWRHIJ-NGJRWZKOSA-N	142.198	0.528	0	40	ACAB	
CNc1ncccc1C(N)=O	13998979	DVBVURADALKRQB-UHFFFAOYSA-N	151.169	0.222	0	40	ACAB	in-vitro
OCCCc1nnc2n1CCCCC2	19413957	NSSYKAOEKXVYON-UHFFFAOYSA-N	195.266	0.929	0	40	ACAB	
N[C@H]1CCC[C@@H](N2CCCC2=O)C1	19421942	GSLLESQEEKEBHP-DTWKUNHWSA-N	182.267	0.879	0	40	ACAB	in-vitro
CC(C)c1nc(N)cc(=O)[nH]1	20594173	OROLSQGHDGQZTH-UHFFFAOYSA-N	153.185	0.476	0	40	ACAB	in-vitro
O=c1[nH]ccc2ncncc12	20984813	CSBPQHGADOHBPJ-UHFFFAOYSA-N	147.137	0.318	0	40	ACAB	in-vitro
CCOc1ccc(C(=O)O)nn1	26420168	HMNDGPIMVAZVTF-UHFFFAOYSA-N	168.152	0.574	0	40	ACAB	in-vitro
C1CCNCCCNCCCNC1	29786434	UXABFDDIKPVEBR-UHFFFAOYSA-N	185.315	0.329	0	40	ACAB	
COc1nc(OC)c(N)c(OC)n1	34327877	OGKCPJNRQBTBPF-UHFFFAOYSA-N	185.183	0.085	0	40	ACAB	
NC(=O)COc1cccc(O)c1	34962445	IEOUNZNZDHSLMN-UHFFFAOYSA-N	167.164	0.256	0	40	ACAB	in-vitro
CCN1CCN([C@H]2CCCNC2)CC1	37246763	CSQNUFKQHGUIGA-NSHDSACASA-N	197.326	0.376	0	40	ACAB	
CC[C@@H]1CC[C@@H](C(=O)OC)N1	39115660	JEUBHRNABRBLNZ-RQJHMYQMSA-N	157.213	0.690	0	40	ACAB	
CCc1nc(C)c(CC(=O)O)c(=O)[nH]1	40543608	IMXOQVFJYPJQED-UHFFFAOYSA-N	196.206	0.268	0	40	ACAB	in-vitro
CC(C)N1[C@@H](C)C[C@@H](O)N1C=O	59366410	IPOGODLIZKKCOM-JGVFFNPUSA-N	172.228	0.181	0	40	ACAB	
CN(C)C(=O)[C@@]1(C)CCCNC1	62852812	POGWKMPRBSEYHD-VIFPVBQESA-N	170.256	0.464	0	40	ACAB	
O=c1ccc(C2=NCCC2)c[nH]1	72212240	QYPBKLSPFWOREG-UHFFFAOYSA-N	162.192	0.958	0	40	ACAB	
CNc1cc(C[C@@H]2CCNC2)ncn1	72344178	UNJVLUZCJDEBHC-QMMMGPOBSA-N	192.266	0.670	0	40	ACAB	
c1ncc([C@@H]2CNCCO2)o1	72344484	WNDUWFYHYQMNMA-LURJTMIESA-N	154.169	0.336	0	40	ACAB	
CN(C[C@H]1CCN(CCN)C1)C1CC1	79419047	OTNOXBTUUJYIKF-SNVBAGLBSA-N	197.326	0.361	0	40	ACAB	
C[C@H]1C(CN)[C@@H]1C	84306839	VJLUWNNKUKTHOF-RFZPGFLSSA-N	99.177	0.847	0	40	ACAB	
CCn1ccc(=O)c(N)c1	88611453	JPOSETIVTHOHTL-UHFFFAOYSA-N	138.170	0.450	0	40	ACAB	in-vitro
CCS(=O)(=O)C[C@H]1CCCN1	96524714	GXSYAEDKLRDAQP-SSDOTTSWSA-N	177.269	0.173	0	40	ACAB	
Nc1ccn(CC2CC2)c(=O)c1	98214027	NRWQAICWESUEPT-UHFFFAOYSA-N	164.208	0.841	0	40	ACAB	
CSc1ncc2c(n1)NC(=O)C2	104532258	ZQSFYLNLENLZHO-UHFFFAOYSA-N	181.220	0.693	0	40	ACAB	
COc1cc(C=O)cc(CN)c1OC	225721196	ZSFAUPXNZXWSQI-UHFFFAOYSA-N	195.218	0.975	0	40	ACAB	
C[C@]12CC[C@H](O)[C@@H](C1)C(=O)N2	225796453	XXHUIIKOCGONGK-CHKWXVPMSA-N	155.197	0.036	0	40	ACAB	
Nc1cnc2ccncc2c1O	238579422	FHVHLQSJEKERMX-UHFFFAOYSA-N	161.164	0.918	0	40	ACAB	
Cc1c(CNCCO)cnn1C(C)C	256051077	HPUOBVWDCADYFY-UHFFFAOYSA-N	197.282	0.854	0	40	ACAB	
COC(=O)c1c[nH]nc1Cl	259799121	JRXOEEUOYWFKHF-UHFFFAOYSA-N	160.560	0.850	0	40	ACAB	
FC[C@H]1[C@H]2CNC[C@@H]12	263619884	IMMWJRVCHSZLCT-FPFOFBBKSA-N	115.151	0.421	0	40	ACAB	in-vitro
CC(C)[C@H](C)NC1CS(=O)(=O)C1	306255715	XKRBOLXCTBWKEH-ZETCQYMHSA-N	191.296	0.418	0	40	ACAB	
CCOC1[C@H]2CNC[C@H]1C2	409428742	MXXKMUIIDQFGMW-RNFRBKRXSA-N	141.214	0.631	0	40	ACAB	
Cc1cc(N(C)[C@H]2CC[C@@H]2O)ncn1	585297835	LBMZHNLOPLMAKO-IUCAKERBSA-N	193.250	0.745	0	40	ACAB	
N[C@H]1COC[C@@H](F)C1	585670016	YJXMUHPIQWNBSX-CRCLSJGQSA-N	119.139	0.072	0	40	ACAB	
CCO/C([O])=C1/CSCN1	1560408652	IHQUCXXDVPCTRS-UHFFFAOYSA-N	160.218	0.916	0	40	ACAB	
O=C(O)[C]1CCCC[C@H]1C(=O)O	1560410905	WXEDDXYKYOUITB-RXMQYKEDSA-N	171.172	0.920	0	40	ACAB	
COc1ccc(O[C@@H](C)C(N)=O)cc1	514304	FPKJEOJORCEPMC-ZETCQYMHSA-N	195.218	0.948	0	40	ACAB	
N[C@H](CCCC(=O)O)CC(=O)O	1628085	RGUBYIAMAWCQSP-RXMQYKEDSA-N	175.184	0.043	0	40	ACAB	
CC(=O)[C@@H]1C[C@H](C)OC1=O	1678060	PNRIRUUSCZDXEP-NJGYIYPDSA-N	142.154	0.527	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1OC(C)=O	1709890	UWYCEOHZDOYNHX-RNFRBKRXSA-N	172.180	0.501	0	40	ACAB	in-vitro
Cc1cc(-c2nnc(N)s2)n(C)n1	2788149	ASQIYHMJGNNABQ-UHFFFAOYSA-N	195.251	0.829	0	40	ACAB	
Cc1cccc(NC(=O)CN)c1	4201698	RKUWYOYIEYJVPG-UHFFFAOYSA-N	164.208	0.892	0	40	ACAB	in-vitro
NC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	4277048	ZTUUVDYQBLRAAC-XVMARJQXSA-N	137.182	0.684	0	40	ACAB	
C=Cn1nnc(NC(=O)CC(C)C)n1	10119591	NUUWOJKOLJYWJK-UHFFFAOYSA-N	195.226	0.758	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H](C)CNC1=O	19770087	MYTPYJOXYXVLKN-BQBZGAKWSA-N	185.223	0.322	0	40	ACAB	
CC[C@@H](C)N1C(=O)C=CC1=O	19972269	MWASMIDVYJKRKQ-ZCFIWIBFSA-N	153.181	0.710	0	40	ACAB	in-vitro
CN(C)CCSCC(=O)O	22222614	WLKADMLMRXJDKL-UHFFFAOYSA-N	163.242	0.366	0	40	ACAB	in-vitro
CC(=O)CNC(=O)Nc1ccccn1	27516671	KEJMGQFAMJYJHX-UHFFFAOYSA-N	193.206	0.792	0	40	ACAB	
COC(=O)[C@@H]1CCCC[C@H]1CO	34234392	KZNXMMWIDJRYAG-JGVFFNPUSA-N	172.224	0.958	0	40	ACAB	
CC(C)c1nnc2ccc(NN)nn12	36047673	ZJVWWCKFBSPSDO-UHFFFAOYSA-N	192.226	0.533	0	40	ACAB	
Cc1cc(CO)oc1C(=O)O	36810984	NPZFNBLPFJDMMA-UHFFFAOYSA-N	156.137	0.779	0	40	ACAB	in-vitro
COC(=O)C1=C(CO)CC1	39061086	WPTWQLYJHMIRFY-UHFFFAOYSA-N	142.154	0.242	0	40	ACAB	
NNc1ccc(C(F)(F)F)nn1	40546638	VWNXPJXONRYKAJ-UHFFFAOYSA-N	178.117	0.781	0	40	ACAB	in-vitro
CCN1C[C@H](C)NC[C@@H]1C	62566241	QNTATFFRXJXEKI-YUMQZZPRSA-N	142.246	0.689	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@](C)(C(=O)O)C1	62869266	SRAPXJAKYINKGF-JTQLQIEISA-N	197.234	0.886	0	40	ACAB	
CON(C)C(=O)CC(F)(F)F	70154407	DKHCIIIJPSQGOD-UHFFFAOYSA-N	171.118	0.959	0	40	ACAB	in-vitro
COc1ccc(C(=O)NC2CC2)cn1	70225184	SUATZMZHJVVNEG-UHFFFAOYSA-N	192.218	0.982	0	40	ACAB	
Nc1ccc2c(c1)C(=O)N(CCO)C2	72209242	FYJRCRIPVDMJKI-UHFFFAOYSA-N	192.218	0.217	0	40	ACAB	
Cn1cc2c(C(=O)O)nccc2n1	74307723	OBFMCPBPYAMHMQ-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
CO[C@H]1[C@H](C(=O)O)C1(C)C	76576507	LQMCBSPUZOFCAP-UHNVWZDZSA-N	144.170	0.742	0	40	ACAB	
CS(=O)(=O)c1coc(C=O)c1	82399508	IWEXIHNQZGBYNN-UHFFFAOYSA-N	174.177	0.496	0	40	ACAB	
C[C@H](N)c1ccc[nH]c1=O	82662644	JANFAROJEDNQSA-YFKPBYRVSA-N	138.170	0.395	0	40	ACAB	
Cc1nn(C)cc1[C@@H](C)C(=O)O	82853466	FDXHXPZBABPMQV-RXMQYKEDSA-N	168.196	0.917	0	40	ACAB	
Cn1nc(C(=O)O)nc1Cl	84302364	MSTBNEXATWPHRK-UHFFFAOYSA-N	161.548	0.167	0	40	ACAB	
CC[C@]1(N)CN2CCC1CC2	95097605	ZFYHVFICRYOGBQ-VIFPVBQESA-N	154.257	0.820	0	40	ACAB	
COC(=O)Cc1nnc(C(F)F)o1	98095475	SJJNMJZRVQCDJF-UHFFFAOYSA-N	192.121	0.723	0	40	ACAB	in-vitro
Nc1c(C(=O)O)ncn1C1CC1	107330168	ZGXRKSCDNNQJSH-UHFFFAOYSA-N	167.168	0.498	0	40	ACAB	
CCO[C@H]1CNC[C@H]1OCC	113049056	KZSZABHNHOKGAN-OCAPTIKFSA-N	159.229	0.400	0	40	ACAB	
CC(C)[C@H]1C[C@@H](O)CN1C	114789166	WQJPWWJGZCMHAK-HTQZYQBOSA-N	143.230	0.707	0	40	ACAB	
c1n[nH]c2c1COC2	141259762	FDJLNXFDGZTUNF-UHFFFAOYSA-N	110.116	0.440	0	40	ACAB	
C[Si](=O)c1ccccc1	195770897	IXKNJYSAWNJQQY-UHFFFAOYSA-N	136.226	0.945	0	40	ACAB	
CN(C)CCCN[C@H]1CCCC[C@@H]1N	218854023	HXFNVQDENQQMOA-QWRGUYRKSA-N	199.342	0.798	0	40	ACAB	
NCCCCOC(F)F	219169858	KEZHPIGDUCLOEM-UHFFFAOYSA-N	139.145	0.965	0	40	ACAB	
CC1(C)C[C@](O)(CCO)CCO1	517145	WSBVMXGHIGCVKT-VIFPVBQESA-N	174.240	0.689	0	40	ACAB	biogenic
O=C(Cc1ccccc1)NCO	1680005	XXBWKSWPAMJCSC-UHFFFAOYSA-N	165.192	0.295	0	40	ACAB	
CCOC(=O)C[C@H](O)CC	1766029	YESYELHMPYCIAQ-ZCFIWIBFSA-N	146.186	0.711	0	40	ACAB	
C=CC(=O)OCCCO	2013353	QZPSOSOOLFHYRR-UHFFFAOYSA-N	130.143	0.098	0	40	ACAB	in-vitro
Cc1cc(C)n(CCc2nn[nH]n2)n1	2536620	SCIJUYGUYCCHDX-UHFFFAOYSA-N	192.226	0.256	0	40	ACAB	
OC1(O)CC[C@@H]2CC[C@@H]1C2	3128900	XARWQKZGAISNQF-NKWVEPMBSA-N	142.198	0.877	0	40	ACAB	
COC(=O)/C=C1/NC(=O)[C@H](C)S1	5852836	YNVIDKZEFPJJBN-BNWFAOCJSA-N	187.220	0.252	0	40	ACAB	
Cc1ccccc1[C@H](N)[C@H](O)C(=O)O	8700616	VFZRMUSJGAGTPL-IUCAKERBSA-N	195.218	0.440	0	40	ACAB	
C[C@@H](O)C(=O)NC1CCCC1	9645972	JTYLSPHFTYYEEL-ZCFIWIBFSA-N	157.213	0.426	0	40	ACAB	
NCCC(=O)NC1CCCC1	11755114	CYRXLURCHTWKSI-UHFFFAOYSA-N	156.229	0.394	0	40	ACAB	in-vitro
COC(=O)C(C(=O)OC)C(C)(C)C	12359235	OBANUQSDPDUGSL-UHFFFAOYSA-N	188.223	0.995	0	40	ACAB	
Cn1nccc1CSCC(=O)O	12398829	DAZMPIBTLPFPNF-UHFFFAOYSA-N	186.236	0.738	0	40	ACAB	
Nc1cnn(C[C@H]2CCOC2)c1	12398984	PZKAJXOKSGTLNG-SSDOTTSWSA-N	167.212	0.502	0	40	ACAB	
Cc1nn(C)c(C)c1C[C@H](C)N	13566586	CFETTYQSJILJEY-LURJTMIESA-N	167.256	0.927	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@H](C(=O)NC2CC2)C1	19408197	WDYXBLPHHBBKKQ-JGVFFNPUSA-N	182.267	0.783	0	40	ACAB	in-vitro
CCO[C@H]1OC=N[C@H]1C	21991541	LDHMPYLRAUWLGB-WDSKDSINSA-N	129.159	0.796	0	40	ACAB	
NC[C@H](O)COc1cccc(F)c1	22171838	SHDIMYNSDVLUKM-QMMMGPOBSA-N	185.198	0.524	0	40	ACAB	
COc1ccc(NC(=O)CN)c(C)c1	32008901	PDAHECGJIFZDMD-UHFFFAOYSA-N	194.234	0.901	0	40	ACAB	
COC(=O)[C@@]1(OC)CC[C@H](OC)O1	38654864	YUDUYCUJCQMCCJ-HTRCEHHLSA-N	190.195	0.285	0	40	ACAB	in-vitro
Cc1ccncc1NN	38883359	LYEGMJXIVRGBRH-UHFFFAOYSA-N	123.159	0.676	0	40	ACAB	
NCc1c[n+]([O-])ccc1C(F)(F)F	44249991	UWKFOLKCXQGJMI-UHFFFAOYSA-N	192.140	0.798	0	40	ACAB	
O=C(NC[C@@H]1CCCNC1)C1CC1	44315748	QFMCOSFRSYQCLE-MRVPVSSYSA-N	182.267	0.512	0	40	ACAB	
CCN[C@@H](CN)C(C)C	50270230	ZKTJLVBPXGRVEG-ZETCQYMHSA-N	130.235	0.579	0	40	ACAB	
NC[C@@H]1CC12CCS(=O)(=O)CC2	54587903	PEWYBZKIPNBYLD-ZETCQYMHSA-N	189.280	0.160	0	40	ACAB	
CON(C)C(=O)c1ccnn1C	70158290	MZOZKKGHPNKCAI-UHFFFAOYSA-N	169.184	0.054	0	40	ACAB	
CC(C)(C)C(=O)N[C@@H]1CCCNC1=O	70225491	PKJVMTFIBOCHEH-SSDOTTSWSA-N	198.266	0.427	0	40	ACAB	
Cc1nc([C@H](N)[C@@H]2CCCO2)no1	70453712	RDHRZNSMRZRJJO-NKWVEPMBSA-N	183.211	0.557	0	40	ACAB	
CC(C)O[C@H](CC(=O)O)C(=O)O	72207162	UOUPQZOTGJZSOL-RXMQYKEDSA-N	176.168	0.339	0	40	ACAB	
O=Cc1[nH]cc2c1CCS2(=O)=O	84324754	AKARZZVZMYWKSL-UHFFFAOYSA-N	185.204	0.157	0	40	ACAB	
N[C@H]1CC[C@@H](C(=O)N2CCCC2)C1	85008799	SAEUPIMIRKHBCD-BDAKNGLRSA-N	182.267	0.736	0	40	ACAB	
CCc1ncc2c(n1)CCNC2	96517160	WDJNDQGEKXHNNJ-UHFFFAOYSA-N	163.224	0.685	0	40	ACAB	in-vitro
O=C(O)COC1CC1	104735165	KMWUDQCOBHVOGJ-UHFFFAOYSA-N	116.116	0.250	0	40	ACAB	
CN1CCC(N2CC[C@@H](O)C2)CC1	107172359	GBNCZHMWPNCRLM-SNVBAGLBSA-N	184.283	0.147	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](N(C)C)C1	217902999	YCNKVCWMUYJQDG-YUMQZZPRSA-N	171.240	0.890	0	40	ACAB	
N[C@H]1CC[C@H](C(=O)O)SC1	225799945	WACQAMFGZQBHGU-CRCLSJGQSA-N	161.226	0.294	0	40	ACAB	
C[C@H]1CNC[C@@H](C)[S@]1=O	238854586	OLIXMODZQVKARI-GJVVYLMISA-N	147.243	0.115	0	40	ACAB	in-vitro
[O-][n+]1cccc2c1C[C@@H]1CCO[C@@H]1O2	242581680	OBKIUZJHQMACRQ-OIBJUYFYSA-N	193.202	0.618	0	40	ACAB	
COC(=O)[C@H](F)C(=O)C(C)C	256053664	SIIWBJYLOHZPNY-RXMQYKEDSA-N	162.160	0.723	0	40	ACAB	
O[C@@H]1CC[C@H]1NCC1CCOCC1	306237415	PBDCVQDLXBZEIG-NXEZZACHSA-N	185.267	0.526	0	40	ACAB	
Cn1nc([C@H]2CCCO2)cc1O	306268770	KGJYCBNQGADQLM-SSDOTTSWSA-N	168.196	0.977	0	40	ACAB	
Cn1cc(-c2n[nH]cc2CO)cn1	575410855	NMDFCYUWXZRUQE-UHFFFAOYSA-N	178.195	0.303	0	40	ACAB	
O=C1[C@@H](n2cncn2)CCN1C1CC1	687715553	CLKFIXPGCKXQCR-QMMMGPOBSA-N	192.222	0.214	0	40	ACAB	
Nc1ncnc2[nH]c(Cl)nc12	1595876	FBVALAOQISRDRY-UHFFFAOYSA-N	169.575	0.589	0	40	ACAB	
NC(=S)NNc1ccc(O)cc1	1657381	VGMRXROBQKFKHL-UHFFFAOYSA-N	183.236	0.552	0	40	ACAB	
CCNC(=O)n1cccc(OC)c1=O	1866017	NDILOABWTRWICD-UHFFFAOYSA-N	196.206	0.435	0	40	ACAB	
CCc1nc2sccc2c(=O)n1N	2680231	KBPZSKCVIHKZRG-UHFFFAOYSA-N	195.247	0.734	0	40	ACAB	in-vitro
CC(C)OCCOCCO[C@@H](C)O	5760868	PMMZQEGTYWCTBY-VIFPVBQESA-N	192.255	0.783	0	40	ACAB	
CCCCNC(=O)C(=O)NCC	6635518	NQNWEXYMLFXMLX-UHFFFAOYSA-N	172.228	0.039	0	40	ACAB	
CC(=O)c1c(O)cc(C)[nH]c1=O	8649760	ULZPHVRGOPLRGP-UHFFFAOYSA-N	167.164	0.592	0	40	ACAB	
O=C1C[C@@H](CO)CN1Cc1ccco1	11893224	PCEVBTRTHRDREK-MRVPVSSYSA-N	195.218	0.620	0	40	ACAB	
Cc1cc(CNN)c(C)o1	19386617	TUWJZYSKBRJMLO-UHFFFAOYSA-N	140.186	0.860	0	40	ACAB	
CCCc1n[nH]c(SCCN)n1	20396681	XFLJIXOXISJNSP-UHFFFAOYSA-N	186.284	0.808	0	40	ACAB	
CCO[C@@H]1OC=N[C@H]1C	21991538	LDHMPYLRAUWLGB-NTSWFWBYSA-N	129.159	0.796	0	40	ACAB	
N[C@H]1C[C@H]1C1CCOCC1	23918794	NCIXPZLRUSGIQE-YUMQZZPRSA-N	141.214	0.760	0	40	ACAB	
O=C1NCCc2c[nH]cc21	34016762	MHPSPPZENOJQEA-UHFFFAOYSA-N	136.154	0.301	0	40	ACAB	
O=C(NC1CCNCC1)c1ccc[nH]1	36962402	DWAGGNYXAKZHRD-UHFFFAOYSA-N	193.250	0.497	0	40	ACAB	in-vitro
CN[C@H](CO)c1cccc(OC)c1	38121290	VPPCLAVPIKHYBY-SNVBAGLBSA-N	181.235	0.948	0	40	ACAB	
O=C(O)C1C2CC1C2	38864218	HNISGGZEZQCDAD-UHFFFAOYSA-N	112.128	0.727	0	40	ACAB	
CNc1cc(CO)ccn1	39050973	QPXUGACTXZYBHT-UHFFFAOYSA-N	138.170	0.616	0	40	ACAB	in-vitro
CNCC[C@H]1CCN(C)C1	39320994	WNPXNJIKEOHDDW-QMMMGPOBSA-N	142.246	0.548	0	40	ACAB	
O=S1(=O)CCc2ccccc2CN1	39369432	MCTHJFHLPADNEW-UHFFFAOYSA-N	197.259	0.662	0	40	ACAB	
NC(=O)C[C@@H](N)C1CCCC1	44252834	MZHUISGHEQKEPC-SSDOTTSWSA-N	156.229	0.379	0	40	ACAB	
CC[C@@H](O)COCCOC	50182193	DDVVHCUAYLSHIH-SSDOTTSWSA-N	148.202	0.420	0	40	ACAB	
CCCCn1cc(C(=O)O)nn1	50213531	SDIATFMZWCMVBY-UHFFFAOYSA-N	169.184	0.776	0	40	ACAB	
O=C1O[C@H](C(=O)O)Cc2ccsc21	64874303	KPWWDHQRDONLOD-YFKPBYRVSA-N	198.199	0.914	0	40	ACAB	
C[C@H]1CCC[C@H]1NCCO	70829506	VZZLRLOGBIIRNV-JGVFFNPUSA-N	143.230	0.757	0	40	ACAB	in-vitro
NC(=O)Cc1ccc2cccnc2n1	72191332	NHRCLSBTSMNCJE-UHFFFAOYSA-N	187.202	0.658	0	40	ACAB	
C[C@@H](O)[C@@H]1CCOC1	72275951	ARDSHQRPKXPELC-PHDIDXHHSA-N	116.160	0.404	0	40	ACAB	in-vitro
CC[C@](C)(CN)[C@@H](C)O	83255103	OCZIIUMNAYYWKI-RNFRBKRXSA-N	131.219	0.742	0	40	ACAB	in-vitro
Oc1cc([C@@H]2CCCNC2)[nH]n1	83270412	HIPVSDDOUKBLTQ-ZCFIWIBFSA-N	167.212	0.582	0	40	ACAB	
CN1CC[C@H](O)[C@H](F)C1	84309086	HYJMPMKNCACNOC-RITPCOANSA-N	133.166	0.021	0	40	ACAB	
COCc1cc(N)ccn1	86134856	KRNRQQWIGJZZAE-UHFFFAOYSA-N	138.170	0.810	0	40	ACAB	
COc1ccc(O[C@H]2CCNC2)nc1	95483688	GJLRCGDBZHWQQC-VIFPVBQESA-N	194.234	0.831	0	40	ACAB	
CC1(C)[C@H](N)C[C@H]1O	95883966	MLXIQOVWRZVXSV-RFZPGFLSSA-N	115.176	0.105	0	40	ACAB	in-vitro
CC(C)CN1C[C@H]2NOC[C@@H]2C1	96054678	HMOHEDLKZLBLQH-DTWKUNHWSA-N	170.256	0.478	0	40	ACAB	
CCCN[C@@H]1CC(=O)N(C(C)C)C1=O	102665116	GFKQJIZVNYZKGS-MRVPVSSYSA-N	198.266	0.522	0	40	ACAB	in-vitro
CCNc1ncn[nH]1	104585359	NFSSJGIUWDEDGU-UHFFFAOYSA-N	112.136	0.237	0	40	ACAB	
CNC(=O)[C@H]1CC12CCC2	202219249	KVDYBWXMHXFLET-ZCFIWIBFSA-N	139.198	0.923	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@H](O)CS1	225799773	SBAHOLYMMKXUIG-BQBZGAKWSA-N	190.264	0.806	0	40	ACAB	
CC(C)C1(C(N)=O)COC1	258495279	DJVPJPMTZXRSKH-UHFFFAOYSA-N	143.186	0.144	0	40	ACAB	
OCc1cnn(C(F)F)c1	575601828	NKYVZIQSGUNTML-UHFFFAOYSA-N	148.112	0.771	0	40	ACAB	
Cc1ccnc(O[C@@H]2CCNC2=O)n1	585651738	PSCRWRHWOPRJAP-SSDOTTSWSA-N	193.206	0.052	0	40	ACAB	
COC(=O)c1cn(CCF)nc1N	1548919004	AQUHTTQGZFHJBB-UHFFFAOYSA-N	187.174	0.221	0	40	ACAB	
O=C1CC[C@@H]2CC[C@H]1N2	1584440	YCJKSIIIDRILDS-NTSWFWBYSA-N	125.171	0.470	0	40	ACAB	
CCOC(=O)NC/C=C/CO	1614445	PYFSHSLWJJRPKR-ONEGZZNKSA-N	159.185	0.281	0	40	ACAB	
CN(C)/C=C1\CCOC1=O	1735077	TVGHSXBYKSMSHY-AATRIKPKSA-N	141.170	0.379	0	40	ACAB	
N=C(N)NCc1ccc(F)cc1	3425318	DDTYPUJUKWPXSK-UHFFFAOYSA-N	167.187	0.809	0	40	ACAB	
O=C1CNC(=O)[C@H](c2cccs2)N1	3783787	JRMRWILUSIZZPU-ZETCQYMHSA-N	196.231	0.035	0	40	ACAB	
Cc1cnc(C(=O)N(C)C)cn1	13017846	WHTNXSVNKIEDKB-UHFFFAOYSA-N	165.196	0.487	0	40	ACAB	
NC(=O)c1ccc2c(c1)OCCCO2	15826388	ISEQFVBXCPUJGM-UHFFFAOYSA-N	193.202	0.947	0	40	ACAB	
CO[C@H]1CCC[C@@H]1N	19261618	PRXWOOCEFBBQCR-WDSKDSINSA-N	115.176	0.513	0	40	ACAB	in-vitro
C[C@@H](CCN)[C@@H](C)N	26155224	OLTBRQIRRDQOTO-NTSWFWBYSA-N	116.208	0.319	0	40	ACAB	
C[C@H]1CCC[C@H](C)N1C(=O)C(=O)O	35320663	UNYPMGDBBLOLHV-BQBZGAKWSA-N	185.223	0.861	0	40	ACAB	in-vitro
NC(=O)c1cccc(O)c1F	39125643	LZWPEXZPLYSCEG-UHFFFAOYSA-N	155.128	0.630	0	40	ACAB	
CSc1ncc(C)nn1	39238707	QODBFDZVVAGGFM-UHFFFAOYSA-N	141.199	0.902	0	40	ACAB	
CN(CCO)CC[C@@H]1CCCNC1	42783343	VBZIVOWXDWEXJP-JTQLQIEISA-N	186.299	0.300	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCCC1=O	44225877	FXBPINRBSNMESY-SCSAIBSYSA-N	128.127	0.440	0	40	ACAB	
OCCc1ccc(F)cn1	44380006	OVQRVQOBZKDTQQ-UHFFFAOYSA-N	141.145	0.756	0	40	ACAB	
CCn1cc(CC(=O)O)cn1	44496425	IWWNAZRIFDYWBA-UHFFFAOYSA-N	154.169	0.530	0	40	ACAB	in-vitro
CCn1ncnc1CNCC1CC1	54498775	AIXKXFCVUHDLLL-UHFFFAOYSA-N	180.255	0.798	0	40	ACAB	
CS(=O)(=O)[C@@H]1CCCC[C@H]1O	54930669	GTUNVOKPLWUIGH-RNFRBKRXSA-N	178.253	0.335	0	40	ACAB	
COc1cc(N)cc(C(=O)O)c1OC	57339923	OTPAKSUZQLTXRB-UHFFFAOYSA-N	197.190	0.984	0	40	ACAB	
NC(=O)[C@H]1CCC[C@@H](C(=O)O)C1	60280122	CYVYYDYCZRVNSF-NTSWFWBYSA-N	171.196	0.363	0	40	ACAB	in-vitro
COC(=O)c1nccc(Cl)n1	72192296	DIHSXFKKXMHFBI-UHFFFAOYSA-N	172.571	0.917	0	40	ACAB	
Cc1nccnc1N1CCC[C@@H](O)C1	72203707	MUZBLOQJEKKXNF-SECBINFHSA-N	193.250	0.746	0	40	ACAB	
CO[C@@H](C)c1cnn(CCO)c1C	72219898	XUMUELUXCKZYTC-QMMMGPOBSA-N	184.239	0.891	0	40	ACAB	
COc1ccccc1-n1cc(N)nn1	74274803	YRVHERNHFPCMEI-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
CC(=O)N1CC[C@@H](CNC(C)C)C1	79437413	XKAYQENCZCDNOE-JTQLQIEISA-N	184.283	0.853	0	40	ACAB	
O=C1NCc2c1ccnc2Cl	82854004	GEQCNYGKEAREBK-UHFFFAOYSA-N	168.583	0.978	0	40	ACAB	
Cn1ccnc1[C@@H](N)[C@@H]1CCCOC1	83721227	YJGBLCPKNZBEPP-BDAKNGLRSA-N	195.266	0.847	0	40	ACAB	
NCc1ncc2ncoc2n1	84252321	GRJPQYHTVHZOMA-UHFFFAOYSA-N	150.141	0.077	0	40	ACAB	
O=C1OCC[C@]12CCCN2	95883985	QCNFPWDMQHAJKE-SSDOTTSWSA-N	141.170	0.056	0	40	ACAB	in-vitro
CCOC(=O)c1nn(C)c(O)c1F	96509323	LWGHEVXSBHEFRG-UHFFFAOYSA-N	188.158	0.442	0	40	ACAB	
Nc1ccnc(O)c1C(=O)O	98175197	ALJSJOYNRAYYSJ-UHFFFAOYSA-N	154.125	0.068	0	40	ACAB	
C/C(N)=C/C(N)=S	100004729	IJUDUPSHUGIGMT-IHWYPQMZSA-N	116.189	0.135	0	40	ACAB	
O=C1N[C@@H]2C=CC=C[C@@H]1C=C2	100067187	OTDUKMQLDZYJCD-HTQZYQBOSA-N	147.177	0.783	0	40	ACAB	
O=C(O)[C@@]12CC[C@H]1C2	104730477	URZGHXFWPDANHP-UJURSFKZSA-N	112.128	0.871	0	40	ACAB	
CCOC(=O)c1cn[nH]c1OCC	138595645	VGNILMJYXLNLKI-UHFFFAOYSA-N	184.195	0.985	0	40	ACAB	
CN1CCCC[C@H]1C(=N)N	140150029	HYMZONSDIHUDRS-LURJTMIESA-N	141.218	0.407	0	40	ACAB	
CC(=O)N1CC[C@H]2NCCCC[C@H]21	205705794	VSEBIXJVXKKWBZ-NXEZZACHSA-N	182.267	0.749	0	40	ACAB	
Cn1ncc(C2CC2)c1N	257840581	NRVDODOGDDPOCT-UHFFFAOYSA-N	137.186	0.880	0	40	ACAB	
c1cc(CN2C[C@H]3C[C@H]2CN3)ccn1	403789830	CVKIIXDLGAFNBQ-MNOVXSKESA-N	189.262	0.628	0	40	ACAB	
C[C@]1(F)C[C@@](N)(C(=O)O)C1	473244346	ILMJJAKSEOUEPX-IZLXSQMJSA-N	147.149	0.291	0	40	ACAB	
COC(=O)NC[C@H]1C[C@H](N)C1	642872003	QCDQFPSPZTYFCY-IZLXSQMJSA-N	158.201	0.080	0	40	ACAB	
c1cnc(OC[C@@H]2CCO2)nc1	1226768836	XCBQLAHXAGCWBU-ZETCQYMHSA-N	166.180	0.644	0	40	ACAB	
COc1ccnc(-n2cc(C)cn2)n1	1775985825	ADVAKAFLWSDIQY-UHFFFAOYSA-N	190.206	0.979	0	40	ACAB	
Cc1cncc(O[C@@H]2COC[C@H]2F)n1	1776009433	LHGPQGGXSPHTNB-HTQZYQBOSA-N	198.197	0.901	0	40	ACAB	
Cn1c(=O)[nH]c2c(c1=O)CCCS2	1709801	MOEZZLDCCMSHOU-UHFFFAOYSA-N	198.247	0.112	0	40	ACAB	
NS(=O)(=O)c1ccccc1C=O	2513823	OLAOQSGFKXOJHU-UHFFFAOYSA-N	185.204	0.147	0	40	ACAB	
CC(C)N(c1nn[nH]n1)C(C)C	5455127	KQCKTXVUXOQWDN-UHFFFAOYSA-N	169.232	0.823	0	40	ACAB	
COc1ccc2c(c1)[C@H](O)[C@H](N)C2	16082901	ALKVTRIGZBTZEE-ZJUUUORDSA-N	179.219	0.612	0	40	ACAB	
N[C@@H](CC(=O)O)c1ccncc1	19483327	HELGKMIKUOPFTO-ZETCQYMHSA-N	166.180	0.556	0	40	ACAB	
CN(C)[C@H](C(=O)O)C1CC1	23826502	BJQPNDLYNSINAJ-LURJTMIESA-N	143.186	0.411	0	40	ACAB	in-vitro
N=C1NC(=S)N[C@@H](c2ccc[nH]2)N1	34926992	WOLSVKAFQZNQPE-YFKPBYRVSA-N	195.251	0.015	0	40	ACAB	
COCCCSc1n[nH]c(N)n1	37506382	KBKOTEWNVWOVGK-UHFFFAOYSA-N	188.256	0.516	0	40	ACAB	
NC[C@H]1CCCC[C@H]1C(=O)O	39066686	XOISOAJGMXHXPL-RNFRBKRXSA-N	157.213	0.836	0	40	ACAB	
CC(C)n1nccc1NC(=O)[C@@H](C)N	42205377	CLZQKCQYFBLECB-SSDOTTSWSA-N	196.254	0.750	0	40	ACAB	
Cc1c(C)n2c(=O)c(C)c(C)n2c1=O	44143701	UFTNINGYFKRDGE-UHFFFAOYSA-N	192.218	0.431	0	40	ACAB	
COC(=O)[C@@H]1CCO[C@H]1C	72207350	JOQJAUHKZQYHKY-NTSWFWBYSA-N	144.170	0.584	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCO[C@H]1C	72207351	JOQJAUHKZQYHKY-WDSKDSINSA-N	144.170	0.584	0	40	ACAB	in-vitro
C[C@@H](CC(=O)O)[C@H]1CCCN1	72208188	ONEBMMNDSHTUTR-NKWVEPMBSA-N	157.213	0.849	0	40	ACAB	
COC[C@@H]1CCCN1CCO	79391944	TWSHQNCXSDCOCM-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	
Cc1nnc2c(N)cc(Cl)nn12	82164226	DPQWAJPMHCHEBY-UHFFFAOYSA-N	183.602	0.668	0	40	ACAB	
O=C(NC1CC1)[C@@H]1CCCCO1	82299090	GKVXZULAOXSRBT-QMMMGPOBSA-N	169.224	0.834	0	40	ACAB	
COC(=O)c1ccccc1C(=O)CN	83318763	KZDIASNYERXKDL-UHFFFAOYSA-N	193.202	0.615	0	40	ACAB	
NCc1cn(CC2CCC2)nn1	83841947	VWJOOZOYCIOMNV-UHFFFAOYSA-N	166.228	0.537	0	40	ACAB	
CCC[C@@]1(CO)CCNC1	85042406	HGIYSSSZWBJWOV-MRVPVSSYSA-N	143.230	0.759	0	40	ACAB	in-vitro
C[C@@H]1C[C@@]1(N)c1cnn(C)c1	86198828	JPVKPTLFDDQSIE-SVRRBLITSA-N	151.213	0.614	0	40	ACAB	
O=C1C[C@H](C2CCNCC2)CN1	95883447	PLHLWCBBZWSJDN-QMMMGPOBSA-N	168.240	0.122	0	40	ACAB	
CCN(CCO)c1cc(OC)ncn1	95971330	QCVCJLDCBHPMAC-UHFFFAOYSA-N	197.238	0.304	0	40	ACAB	
O=C1NCC[C@@H]1c1cccnc1	97021082	UAQHMOWAXWIDRT-MRVPVSSYSA-N	162.192	0.685	0	40	ACAB	
CCC(=O)N[C@H]1CC[C@H](N)CC1	100809966	JERYOQDBDQDLTG-OCAPTIKFSA-N	170.256	0.783	0	40	ACAB	
OCC[C@H]1CCCNCC1	104690419	MUOUCYOATBNGTO-QMMMGPOBSA-N	143.230	0.759	0	40	ACAB	
C/C(=C/[C@@H](C)C(=O)O)C(=O)O	139895333	PGFSIJPPLFIHDW-YZRPVEKSSA-N	158.153	0.738	0	40	ACAB	
Nc1cnc(OC(F)(F)F)nc1	225769201	TWSGCIMIOSVLFM-UHFFFAOYSA-N	179.101	0.957	0	40	ACAB	
CCC(CC)C(=O)N[C@H]1[C@@H]2CNC[C@@H]21	248241945	FJQIPQBCCCVSGC-MYJAWHEDSA-N	196.294	0.757	0	40	ACAB	
CCCOC(=O)CCOC	1591816	JCMFJIHDWDKYIL-UHFFFAOYSA-N	146.186	0.976	0	40	ACAB	
CSc1cc(C(=O)O)nc(N)n1	1677181	HBUMXKKBJLHTJM-UHFFFAOYSA-N	185.208	0.479	0	40	ACAB	
COC[C@H](C)C(=O)OC	6020855	LYLUAHKXJUQFDG-YFKPBYRVSA-N	132.159	0.442	0	40	ACAB	
COCCNc1nnc(S)s1	6497796	MXOCUHKPVMNCJR-UHFFFAOYSA-N	191.281	0.885	0	40	ACAB	in-vitro
Cc1n[nH]c2c(NO)ncnc12	8627268	VGIYNAGGMUICFN-UHFFFAOYSA-N	165.156	0.462	0	40	ACAB	
O=C(O)[C@H]1C[C@H]1c1cnc[nH]1	13649161	WQKPAJNMNYFENC-UHNVWZDZSA-N	152.153	0.598	0	40	ACAB	
CC(=O)N1[C@H]2CC[C@@H]1CC(=O)C2	15809966	RKTPOXAAOHCGDQ-OCAPTIKFSA-N	167.208	0.729	0	40	ACAB	
Cc1nc2sc1NC(=O)N2	16846962	CZECVRYMIAHURT-UHFFFAOYSA-N	155.182	1.409	0	40	ACAB	
C/C=C\[C@@H](O)C(=O)OCC	17146710	OOKBAXPMOCTNAM-CWVDAHFDSA-N	144.170	0.487	0	40	ACAB	
CC([C@H](C)O)[C@@H](C)O	17324747	RBQLGIKHSXQZTB-GOHHTPAQSA-N	118.176	0.384	0	40	ACAB	
CN(C)c1nccc([C@@H]2CCNC2)n1	19686810	XCASHPSQIVOHLJ-MRVPVSSYSA-N	192.266	0.620	0	40	ACAB	
CCOC(=O)COC[C@H]1CCCO1	20431387	YTXSZCZFXWWBGD-MRVPVSSYSA-N	188.223	0.745	0	40	ACAB	
Cc1ncccc1C(=N)N	26898065	KVTBZVJUPVDSEL-UHFFFAOYSA-N	135.170	0.674	0	40	ACAB	
O=[N+]([O-])/C=C\N1CCOCC1	33282072	RMFYRMWFMLPCQK-UPHRSURJSA-N	158.157	0.067	0	40	ACAB	
Cc1nc(Cl)c(CO)[nH]1	34333775	OTWQXOIKSKNJKS-UHFFFAOYSA-N	146.577	0.864	0	40	ACAB	
C[C@H](CO)N1CCCCC1	37625137	VNLCHZSSJTZGBR-MRVPVSSYSA-N	143.230	0.853	0	40	ACAB	in-vitro
CN[C@H](CO)c1cccnc1	38121314	PLCAPZHXWKSMIF-MRVPVSSYSA-N	152.197	0.334	0	40	ACAB	
CCCCC[C@@H](O)[C@@H](O)C(=O)O	39233635	HSOWPFQKRRJHNS-RNFRBKRXSA-N	176.212	0.373	0	40	ACAB	biogenic,in-vitro
CN(C)C(=O)[C@H]1CC12CCNCC2	69792154	GCQKVSYESWUWLL-MRVPVSSYSA-N	182.267	0.464	0	40	ACAB	
O[C@@H]1CN[C@@H]([C@@H]2CCCOC2)C1	69970863	LBTXLKFGHXHZMQ-HRDYMLBCSA-N	171.240	0.136	0	40	ACAB	
COC[C@@H]1CCCN1CC(=O)O	79390447	KXISAJQFLBAMKS-ZETCQYMHSA-N	173.212	0.182	0	40	ACAB	
CC[C@@H]1NC(=O)CC[C@]12CCC(=O)N2	91305356	IUDAGGHPUIAEAU-XVKPBYJWSA-N	196.250	0.324	0	40	ACAB	
CCNc1cnc(-c2nnn[nH]2)cn1	95280994	SPEBBSYRSYPLIB-UHFFFAOYSA-N	191.198	0.089	0	40	ACAB	
Nc1ncnc2[nH]cc(F)c12	95930409	UCGRFJIOSICVNN-UHFFFAOYSA-N	152.132	0.679	0	40	ACAB	
CNC(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2	103697518	WHQJQNXRFYMTCY-LYFYHCNISA-N	167.208	0.348	0	40	ACAB	
COC(=O)[C@@]12CC[C@]1(C(=O)O)C2	139933206	ZRUIUIVTEFLETK-SFYZADRCSA-N	170.164	0.414	0	40	ACAB	
CCC[C@H]1C[C@H](O)CN1C	201675577	RGZKZFIHZPGVBI-YUMQZZPRSA-N	143.230	0.852	0	40	ACAB	
NC12CCC(F)(C1)C2	329780351	JWSSEEFWRZXKGK-UHFFFAOYSA-N	115.151	0.980	0	40	ACAB	
CCCOCc1cc(N)nn1C	408716870	SBPFGLYIUIJILV-UHFFFAOYSA-N	169.228	0.929	0	40	ACAB	
CN(c1ncc(F)cn1)[C@H]1CC[C@H]1O	585298578	XMRXFYPFWLNYDK-JGVFFNPUSA-N	197.213	0.575	0	40	ACAB	
CP(C)(=O)c1cccc(=N)[nH]1	1857779854	RLYMRIYBKJATEQ-UHFFFAOYSA-N	170.152	0.742	0	40	ACAB	
NC1(P(=O)(O)O)CCCCC1	1572442	VMSRCTIIPRWCGJ-UHFFFAOYSA-N	179.156	0.783	0	40	ACAB	in-vitro
N[C@@H](C(=O)O)[C@@H]1C=CCC1	1582335	KFVUAKHYONEENV-PHDIDXHHSA-N	141.170	0.365	0	40	ACAB	
O=Cc1ccc2c(c1)no[n+]2[O-]	1587025	XOGHVCWQRORUFN-UHFFFAOYSA-N	164.120	0.274	0	40	ACAB	
Cn1nnnc1-c1ccccc1	1602198	UIEGWLAONRMBOG-UHFFFAOYSA-N	160.180	0.877	0	40	ACAB	
C[C@@H](N)CCCC(=O)O	2515941	IPCUHQYGWOKSLR-RXMQYKEDSA-N	131.175	0.589	0	40	ACAB	in-vitro
C[C@H]1[C@H](O)C[C@@H](C)CN1C	4343862	FYSXYJLZTKYTDU-GJMOJQLCSA-N	143.230	0.707	0	40	ACAB	
CC[C@@H](C)NC(=O)C(=O)NC(C)C	9994550	AKMMTZPEPPBTRD-SSDOTTSWSA-N	186.255	0.426	0	40	ACAB	
CC(=O)Oc1ccc2n[nH]nc2c1	12358813	OEYWGMDCSGEQNU-UHFFFAOYSA-N	177.163	0.883	0	40	ACAB	
NC[C@@H]1COc2cnccc21	24320096	XNBCAYWMCFSGNW-ZCFIWIBFSA-N	150.181	0.516	0	40	ACAB	in-vitro
CCNC[C@@H]1CCNC1	26898337	BUQMHUKZYMREQT-ZETCQYMHSA-N	128.219	0.205	0	40	ACAB	
NC1C[C@@H]2CCC[C@H](C1)C2O	32628917	UZLFCMZBFKPCLW-QPIHLSAKSA-N	155.241	0.885	0	40	ACAB	
CN1NC(C)(C)NC1=S	33824386	ZQPPLTTUXRJVLP-UHFFFAOYSA-N	145.231	0.047	0	40	ACAB	
Cn1ncnc1-c1ccnc(Cl)n1	36719724	HDWCFVNYZYORDT-UHFFFAOYSA-N	195.613	0.926	0	40	ACAB	
C1C[C@H]2C[C@@H]3CNC[C@@H]3N2C1	38338648	SYZQBOYLQBDNLX-VGMNWLOBSA-N	152.241	0.443	0	40	ACAB	
CC1(C)SC(=O)NC1=O	39602026	UWXNEBLQDNYFMR-UHFFFAOYSA-N	145.183	0.748	0	40	ACAB	in-vitro
O=C1O[C@H](O)c2cccc(F)c21	39644524	YZRBEOHYVNOOHA-ZETCQYMHSA-N	168.123	0.987	0	40	ACAB	
Cc1nc2cc(C(=O)O)cnc2n1C	40449314	XUVGYCRRDCPAOW-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	
O=C(O)c1ncc[nH]c1=S	54554325	XHQFBKFXVAFWIU-UHFFFAOYSA-N	156.166	0.837	0	40	ACAB	
CC(C)CNCc1cnc(N)nc1	62717371	XIVGRFSTGNVCTD-UHFFFAOYSA-N	180.255	0.804	0	40	ACAB	
CN1CCC[C@@H](NC2CC2)C1	70584716	CANKZASBOVHULO-SECBINFHSA-N	154.257	0.833	0	40	ACAB	
COC(=O)CC1(N)CCCC1	78885546	PVGZHBMQHIXPSF-UHFFFAOYSA-N	157.213	0.821	0	40	ACAB	in-vitro
Nc1ccoc1C(=O)O	82046518	KDFCUBIYBSEWBS-UHFFFAOYSA-N	127.099	0.560	0	40	ACAB	
O=C(O)c1cc(=O)[nH]c2c1CCCC2	82388450	UHPGAHWIJWPXEA-UHFFFAOYSA-N	193.202	0.952	0	40	ACAB	
Oc1ccc(N2CCNCC2)c(F)c1	82908868	MYDXXFVCWUKAIW-UHFFFAOYSA-N	196.225	0.941	0	40	ACAB	
CNC(=O)c1ccncc1F	83094162	IRKWTQHBTUWRHT-UHFFFAOYSA-N	154.144	0.580	0	40	ACAB	
Cc1sc(=O)[nH]c1C(=O)O	84253283	VYBPAMQBRMTMQG-UHFFFAOYSA-N	159.166	0.443	0	40	ACAB	
COC(=O)/C=C/c1ccncn1	84817893	DSAVWUYERUBOJM-NSCUHMNNSA-N	164.164	0.663	0	40	ACAB	
CCN[C@@H]1CCC[C@@H](N)C1	86401527	YKSQAFCIVANURR-HTQZYQBOSA-N	142.246	0.866	0	40	ACAB	
CNC(=N)[C@@H](C)OC	86591419	PLWUPFGAJXCPSH-SCSAIBSYSA-N	116.164	0.218	0	40	ACAB	
OC[C@@H]1C[C@H](C(F)(F)F)CN1	88613762	TYOZTYVVWHZEFK-WHFBIAKZSA-N	169.146	0.519	0	40	ACAB	
COC(=O)c1cc(Cl)cc(=O)[nH]1	95761366	FNUVFUDZZWXUBB-UHFFFAOYSA-N	187.582	0.815	0	40	ACAB	
COC(=O)c1nc(O)c(C)o1	95933475	LQYNEFCIDRTWDO-UHFFFAOYSA-N	157.125	0.475	0	40	ACAB	
CCS(=O)(=O)[C@@H](C)[C@H](C)O	96519438	HPXLVIUMHYROMG-WDSKDSINSA-N	166.242	0.190	0	40	ACAB	
F[C@H]1CNCC[C@@H]1N1CCC1	98095802	JYRRFTJTUNIUCA-YUMQZZPRSA-N	158.220	0.392	0	40	ACAB	
CN[C@@H]1CC[C@H](C(=O)O)C1	107302124	BAJDADUNZKVCBM-NTSWFWBYSA-N	143.186	0.459	0	40	ACAB	
NCc1nc2c(N)cccc2o1	107704014	GPOOKSVGHLOENG-UHFFFAOYSA-N	163.180	0.869	0	40	ACAB	
NC[C@@]1(F)CCOC1	108279983	GPALTVKWFDQXPW-YFKPBYRVSA-N	119.139	0.074	0	40	ACAB	
F[C@]12CNC[C@H]1C2	219133294	HWHLKXWXORPROH-RFZPGFLSSA-N	101.124	0.318	0	40	ACAB	
COC(=O)[C@@H]1Cc2cnoc2C1	225795895	NHLMSJDIFWFKAU-RXMQYKEDSA-N	167.164	0.562	0	40	ACAB	
COc1ccc(C)c(C(O)O)c1	238361846	LPEMYGWCTGVCQV-UHFFFAOYSA-N	168.192	0.987	0	40	ACAB	
Cc1nn2c(c1N)OCCC2	256049725	BDIVZWYTQHRCKE-UHFFFAOYSA-N	153.185	0.556	0	40	ACAB	
CC1(C)CO[C@@H]([C@@H](O)CN)C1	256052346	MYWXWOWJNFJFCE-NKWVEPMBSA-N	159.229	0.121	0	40	ACAB	
CCn1ncc(C(=O)NC(C)C)c1N	257876201	GILCQWHFGXRMPS-UHFFFAOYSA-N	196.254	0.623	0	40	ACAB	
Cn1ncc2c1C[C@@H](C(N)=S)CC2	575425616	UTAYKGUIPBUFKS-LURJTMIESA-N	195.291	0.811	0	40	ACAB	
Nc1no[n+]([O-])c1-c1ccccc1	55139	NAIAWBPXNSMQDE-UHFFFAOYSA-N	177.163	0.557	0	40	ACAB	
CCOC(=O)[C@H]1C(C)=NC(=O)N[C@@H]1C	97231	QIGPSVDEHSYSGF-IYSWYEEDSA-N	198.222	0.738	0	40	ACAB	
CC(=O)[C@@H](N)C(C)C	1570958	LQKJPBCCNFJUCX-LURJTMIESA-N	115.176	0.559	0	40	ACAB	in-vitro
CCOC(=O)C(=O)[C@@H]1CCCCC1=O	1587903	SIQOFNOENHOIFT-SSDOTTSWSA-N	198.218	0.878	0	40	ACAB	in-vitro
CC1(C(N)=O)CCC1	1661093	WTDXUNSUFAVZIX-UHFFFAOYSA-N	113.160	0.662	0	40	ACAB	
CCCCNC(=O)C(=O)NCCC	3072883	HPMVGNKQFCMCSD-UHFFFAOYSA-N	186.255	0.429	0	40	ACAB	
CC(=O)NCCCCNC(C)=O	3128730	KFBMJMUYUQWEOA-UHFFFAOYSA-N	172.228	0.039	0	40	ACAB	
N=C(N)SCC1(O)CCOCC1	5376108	ZAOONFYZCYJQSX-UHFFFAOYSA-N	190.268	0.155	0	40	ACAB	
CCC[C@@](F)(C(N)=O)C(=O)O	5560845	ZYCPUOIGRRDURM-ZCFIWIBFSA-N	163.148	0.065	0	40	ACAB	
Nc1cccc(N2C(=O)C=CC2=O)c1	5898807	TZRNBHFCAHXUFB-UHFFFAOYSA-N	188.186	0.698	0	40	ACAB	
CC[C@H]1COC(=S)N1	5954460	IUQNMFMYZBLMEV-BYPYZUCNSA-N	131.200	0.670	0	40	ACAB	
N[C@H]1CC(=O)N(C2CCCCC2)C1=O	12363185	ATQMVJGUXSTOCZ-QMMMGPOBSA-N	196.250	0.405	0	40	ACAB	
CN[C@H](C)CC(=O)OC	13347083	HMEOAJAQJYMXBL-RXMQYKEDSA-N	131.175	0.157	0	40	ACAB	
CCOc1ccc(=O)[nH]n1	17014098	LCECFCYRNAOSKO-UHFFFAOYSA-N	140.142	0.169	0	40	ACAB	
NCCc1ncc2ccccn12	20236844	BXQYDJCQKZDDDU-UHFFFAOYSA-N	161.208	0.836	0	40	ACAB	in-vitro
COC(=O)[C@H](N)C(=O)CC(C)C	32914884	AEUWYJYBFZJNDG-SSDOTTSWSA-N	173.212	0.102	0	40	ACAB	
COC(=O)[C@@H](C)C1CCNCC1	33487598	LCIWBZVLPYHUCC-ZETCQYMHSA-N	171.240	0.795	0	40	ACAB	
CC[C@@H]1CCCCN1C(=O)CNC	37022410	SBCVYJRPZBKSQP-SECBINFHSA-N	184.283	0.997	0	40	ACAB	
CC[C@H](NC(C)C)C(=O)O	37183262	ZRQOLCFROPHFOA-LURJTMIESA-N	145.202	0.848	0	40	ACAB	in-vitro
CCNc1ccc(C(=O)OC)nn1	37404320	NBQPFMOREIBSRS-UHFFFAOYSA-N	181.195	0.695	0	40	ACAB	
COC(=O)CCc1nccn1C	40539525	AFTLZPPPLWNJKU-UHFFFAOYSA-N	168.196	0.526	0	40	ACAB	in-vitro
NCCc1n[nH]cc1Br	44396893	OADSQPFNKBVDJJ-UHFFFAOYSA-N	190.044	0.673	0	40	ACAB	
CC(C)[C@@H]1C[C@H]1N	51690493	PAKOTDFUHRYXRU-NTSWFWBYSA-N	99.177	0.990	0	40	ACAB	
COCc1nc(N)sc1C(=O)O	62467382	JUFGYZZVIQQERW-UHFFFAOYSA-N	188.208	0.570	0	40	ACAB	
COc1ccc(-n2ncnc2N)cc1	62986831	LHSMGNKCANDQTI-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
O=C1CCOC2(CCOCC2)C1	67425212	KJJVDZGTYFEALW-UHFFFAOYSA-N	170.208	0.915	0	40	ACAB	in-vitro
O=C(O)[C@H]1CNCC12CCCC2	68949689	DMFMLGZCITVPRB-SSDOTTSWSA-N	169.224	0.851	0	40	ACAB	
Cc1ccc([C@@H](C)N)c(=O)[nH]1	72226568	IYAJHYAYQAHJGA-ZCFIWIBFSA-N	152.197	0.703	0	40	ACAB	
Cn1nc2c(c1CN)CCCC2	75844954	MAANHVTZLCGSLR-UHFFFAOYSA-N	165.240	0.758	0	40	ACAB	
C1CN[C@H]2CCO[C@@H]2C1	83267374	GZJVTAUEKSQLNO-NKWVEPMBSA-N	127.187	0.527	0	40	ACAB	
CCN1CC[C@H](CN)CC1=O	83962686	LNXRHIPFSIMJOA-ZETCQYMHSA-N	156.229	0.204	0	40	ACAB	
CCn1c(CN)nc2cnccc21	84132445	LFQZTIXURWHCMU-UHFFFAOYSA-N	176.223	0.910	0	40	ACAB	
Cn1cncc1[C@@H]1C[C@H]1C(=O)O	85171938	YAZXXLJQKINZHX-PHDIDXHHSA-N	166.180	0.608	0	40	ACAB	
Cn1cncc1[C@H]1C[C@@H](N)CCO1	85182509	UROOQQFWCQYSFT-IONNQARKSA-N	181.239	0.599	0	40	ACAB	
CNc1nnc(CC(=O)O)s1	95348336	MFNFSGSVEKBLKU-UHFFFAOYSA-N	173.197	0.207	0	40	ACAB	in-vitro
O=C1CCCCn2cnnc21	96509921	WWKVWOUFDBXAFC-UHFFFAOYSA-N	151.169	0.645	0	40	ACAB	
CCn1nc(C)c(C(N)=O)c1Cl	96511393	CIHBEUXXHYRACQ-UHFFFAOYSA-N	187.630	0.964	0	40	ACAB	
CCNC(=O)C1CCN(C)CC1	141277204	HRUXQKWRAWZZDD-UHFFFAOYSA-N	170.256	0.464	0	40	ACAB	
CCO[C@@H]1CNC[C@@H]1OC	212782402	MQOUJXIXNQJZEE-NKWVEPMBSA-N	145.202	0.010	0	40	ACAB	
CC[C@H](C(=O)O)n1nc(N)cc1C	238854047	MIVJWJLCKXANLL-ZCFIWIBFSA-N	183.211	0.809	0	40	ACAB	
C[C@@H]1C[C@@](C)(CO)C[C@H]1O	242543448	KABUWTLLELAVLS-BWZBUEFSSA-N	144.214	0.776	0	40	ACAB	
O=C(C1CCC1)N1CC[C@H]2O[C@@H]2C1	252497656	QMCOVCZNOZKHIA-RKDXNWHRSA-N	181.235	0.786	0	40	ACAB	
CN(C)Cc1cc(N)nn1C	257866228	DHEINHAUYGHBFJ-UHFFFAOYSA-N	154.217	0.064	0	40	ACAB	
CN(CCNC(=N)N)c1ccccc1	112939	NNOWKRZSPSNRCP-UHFFFAOYSA-N	192.266	0.606	0	40	ACAB	
Nc1nc(N)c2c(n1)CCC2	355522	LBVFBTXAZCVARY-UHFFFAOYSA-N	150.185	0.130	0	40	ACAB	biogenic
CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	580944	BTIJJZBDTRBBBF-UHFFFAOYSA-N	191.190	0.815	0	40	ACAB	
Nc1ncc2c(n1)SCC2	1703705	ODGPJWHSJJPIMH-UHFFFAOYSA-N	153.210	0.707	0	40	ACAB	
CNC(=O)Oc1ccccc1C(N)=O	1739416	ZSHISDKLDKCVIO-UHFFFAOYSA-N	194.190	0.504	0	40	ACAB	
OCCCNc1ncnc2[nH]ncc12	3953968	NVGYTYGABQMFNU-UHFFFAOYSA-N	193.210	0.147	0	40	ACAB	in-vitro
C[C@@H](NC=O)c1cccnc1	6732147	VXOPFWHGVDOZIX-SSDOTTSWSA-N	150.181	0.889	0	40	ACAB	
CCC[C@H](O)c1ccc(=O)oc1CO	14444770	KGBKYZFFQHZKLE-QMMMGPOBSA-N	198.218	0.966	0	40	ACAB	biogenic,in-vitro
CC(=O)O[C@@H](C(=O)O)C(C)C	14488952	SHYABMSJIGYKIG-ZCFIWIBFSA-N	160.169	0.659	0	40	ACAB	in-vitro
O[C@@H]1C2C[C@@H]3C1[C@@H]3C2	15222822	OZMQKGXJENMAHL-RHIDBMJOSA-N	110.156	0.633	0	40	ACAB	
N[C@H](C/C=C\Br)C(=O)O	17283832	XVYWAQBLYWQUNU-ROHFWCKQSA-N	194.028	0.697	0	40	ACAB	
C[C@@H](OC[C@@H]1CCCO1)C(=O)O	19429967	BNCXIKWGIAISFC-RQJHMYQMSA-N	174.196	0.655	0	40	ACAB	
NC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	20160198	NJJBRFXBZFKQPJ-JZVMUCMXSA-N	195.262	0.803	0	40	ACAB	
CC(C)NC(C)(C)CO	20196540	WZSRNAWJDQGJEY-UHFFFAOYSA-N	131.219	0.755	0	40	ACAB	in-vitro
CCOC[C@@H](CN(CC)CC)NC	22871039	MSECGHNZLBOEAN-SNVBAGLBSA-N	188.315	0.953	0	40	ACAB	
Cc1ncc(/C=C/C(=O)O)cn1	26505423	OZHUYBOQUUSRRA-NSCUHMNNSA-N	164.164	0.883	0	40	ACAB	
CCc1nn(N)c(=S)[nH]1	27642969	QLKMQFZKTPJOMM-UHFFFAOYSA-N	144.203	0.217	0	40	ACAB	
O=C1C[C@H](c2cccc(F)c2)C(=O)N1	33824608	HUFFTFLPALHYFP-MRVPVSSYSA-N	193.177	0.956	0	40	ACAB	
COC(=O)[C@@H](N)CC(C)(C)C	34540160	AHLUWXPHJXOHIQ-LURJTMIESA-N	159.229	0.923	0	40	ACAB	
CCC[C@@H](N)CN1CCOCC1	36873493	VIWPDSUECYICDB-SECBINFHSA-N	172.272	0.446	0	40	ACAB	
O=C(O)c1cc2c(cn1)OCC2	39058455	WSWXGLJGQDOZOL-UHFFFAOYSA-N	165.148	0.715	0	40	ACAB	
CC(C)(C)CS(N)(=O)=O	50349887	VQXWDAAONGOPPT-UHFFFAOYSA-N	151.231	0.321	0	40	ACAB	
CN(C)C(=O)c1ccnc(N)c1	50696755	ZIFFOQAGOVCTAG-UHFFFAOYSA-N	165.196	0.366	0	40	ACAB	in-vitro
NCC(=O)c1ccc2c(c1)OCO2	58114580	JERKFMHQQAOPMW-UHFFFAOYSA-N	179.175	0.557	0	40	ACAB	
CN(C)C[C@H]1CCCN1CC(=O)O	61645283	PJJLZTXGKQRQQF-MRVPVSSYSA-N	186.255	0.097	0	40	ACAB	
C=CC(=O)N1CC[C@@H](C(=O)O)C1	62119172	WAQCGNDULBMNQJ-ZCFIWIBFSA-N	169.180	0.106	0	40	ACAB	
NC[C@H]1CC(C2CC2)=NO1	69978211	DRPLXDIHSDKTFX-ZCFIWIBFSA-N	140.186	0.500	0	40	ACAB	
CC(C)(C(=O)O)[C@@]1(O)CCOC1	70993585	KDQJAWXJAFQDPS-MRVPVSSYSA-N	174.196	0.249	0	40	ACAB	
Cn1cc2c(n1)C[C@@H](C(=O)O)C2	74338322	UDENNRDWTVTBPJ-YFKPBYRVSA-N	166.180	0.220	0	40	ACAB	
COCCN1CCC[C@H]([C@@H](C)N)C1	82645422	FONBDIUFZYWWLH-ZJUUUORDSA-N	186.299	0.692	0	40	ACAB	in-vitro
CC1(C)C[C@]2(CCO1)CC(=O)N2	82762557	RBWAHTZDSWNKDO-VIFPVBQESA-N	169.224	0.834	0	40	ACAB	
Cc1nn(C)c(C)c1O[C@H](C)C(=O)O	83892952	CGDVKGSCRLUIBS-SSDOTTSWSA-N	198.222	0.889	0	40	ACAB	
O=C(O)[C@H](F)C1CCOCC1	88157967	GPSPMTRMJOYICS-ZCFIWIBFSA-N	162.160	0.836	0	40	ACAB	
NC1=NCC[C@@H](C(F)(F)F)N1	95704696	XQPLGEPIKQRPRQ-VKHMYHEASA-N	167.134	0.225	0	40	ACAB	
O=C(O)Cn1ncc2cccnc21	98095482	HNDSESMBMGSAFL-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
C[C@@H]1C=C(C(=O)O)Nc2ncnn21	100846712	LGEITOWAWQQMSU-SCSAIBSYSA-N	180.167	0.233	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2C[C@H]3[C@@H](C2=O)[C@H]13	102179868	JSISJOWGBCKCEN-IECVIRLLSA-N	166.176	0.240	0	40	ACAB	
C[C@@]12CC(=N)NC[C@H]1C2	104693756	CGURNTATKOELSV-IYSWYEEDSA-N	124.187	0.983	0	40	ACAB	
O=C([C@H](O)C(F)(F)F)N1CCCC1	142611651	RQZXYWVKRSVBQX-YFKPBYRVSA-N	197.156	0.532	0	40	ACAB	
Fc1cc(N2CCNCC2)ccn1	162651023	NASFFLBQJKRCOL-UHFFFAOYSA-N	181.214	0.630	0	40	ACAB	in-vitro
C[C@@H](CN)Oc1ncccn1	217583706	RJSLLGOQGIZPMV-LURJTMIESA-N	153.185	0.203	0	40	ACAB	
COC(=O)[C@@H]1Cc2cn(C)nc2C1	225795999	KABJOKRWRXDUOC-ZCFIWIBFSA-N	180.207	0.308	0	40	ACAB	
CNC(=O)NC1(C2CC2)CC1	307100373	SVLFYEWPBAFKNN-UHFFFAOYSA-N	154.213	0.858	0	40	ACAB	
C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O	336005	KJWYPJHLSVXIRM-XAMCCFCMSA-N	190.239	0.268	0	40	ACAB	
CCOC(=O)C(=O)Cc1ccncn1	1562219	OWMPRBZWFCMXRR-UHFFFAOYSA-N	194.190	0.151	0	40	ACAB	
Cc1ccnc(NC#N)n1	1693055	GRLTZYDMIBVIFT-UHFFFAOYSA-N	134.142	0.678	0	40	ACAB	
O=C1CO[C@@H]2CCCC[C@H]2O1	1704531	HZRVTVILNBLFQI-RNFRBKRXSA-N	156.181	0.871	0	40	ACAB	
O=C(O)C[C@H]1CC[C@@H]1CC(=O)O	1707805	WZLUTZHDEIZLRE-PHDIDXHHSA-N	172.180	0.962	0	40	ACAB	
N[C@@H](CC(=O)O)c1ccoc1	2511659	DWJKCGVVFLNGRV-LURJTMIESA-N	155.153	0.754	0	40	ACAB	
N=C(N)SCCCCN	5113306	PKDIQRBEKZCRHY-UHFFFAOYSA-N	147.247	0.352	0	40	ACAB	
C[C@H]1Oc2ccccc2C(=O)NC1=O	5515727	LOVMZNJEAZNTAA-ZCFIWIBFSA-N	191.186	0.724	0	40	ACAB	
N[C@@H]1CCN(c2ccc(F)cc2)C1=O	6093020	LSAHUFPNCNCJLX-SECBINFHSA-N	194.209	0.890	0	40	ACAB	in-vitro
Cc1cn2[nH]c(S)nc2nc1=O	6420922	KAQPBLQQHJAHOC-UHFFFAOYSA-N	182.208	0.015	0	40	ACAB	
CN(C)c1ccc([C@@H](O)CN)cc1	11737055	NBZOGWDBVOOQRW-JTQLQIEISA-N	180.251	0.745	0	40	ACAB	
NC(=O)CCCCCCC(=O)O	14616788	NZRWECQCBREPPG-UHFFFAOYSA-N	173.212	0.897	0	40	ACAB	
C[C@H]1CC[C@H](C)N1CCN	19366021	WUMUXVGYNZRIEP-YUMQZZPRSA-N	142.246	0.818	0	40	ACAB	in-vitro
NCC(=O)NCc1cccc(F)c1	20473671	QAFSLGXBXVYBFR-UHFFFAOYSA-N	182.198	0.401	0	40	ACAB	
O=C(O)[C@H]1NCC[C@@H]2C[C@@H]21	21064832	WVVHFIFCEZKINX-SRQIZXRXSA-N	141.170	0.069	0	40	ACAB	
CCC[C@H](C(=O)OC)N(C)C	22538624	DNFASQKAGFMPMN-SSDOTTSWSA-N	159.229	0.890	0	40	ACAB	
Nc1n[nH]c2c1CCCN2	25899746	NQSQLNVGDHZRMU-UHFFFAOYSA-N	138.174	0.350	0	40	ACAB	in-vitro
CC(C)N(CCCN)S(C)(=O)=O	32628040	NSJBOBJZLOSRJS-UHFFFAOYSA-N	194.300	0.005	0	40	ACAB	in-vitro
CCOC(=O)[C@H](O)c1cccnc1	34121635	RPUXFKPRBIMWLC-MRVPVSSYSA-N	181.191	0.678	0	40	ACAB	in-vitro
CCCCNn1cnnc1	34227218	NQIOHFMFFLZEAG-UHFFFAOYSA-N	140.190	0.622	0	40	ACAB	
CNC[C@H]1CC(C)=NO1	35655721	AVJFZKUQSAFBHU-ZCFIWIBFSA-N	128.175	0.371	0	40	ACAB	
Nc1ccnn1-c1ccncc1	35779358	DLTALKKLSLUOPY-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
CCCC[C@@H](N)C(=O)NC	37480394	LIWNVVQJSOCDPV-ZCFIWIBFSA-N	144.218	0.250	0	40	ACAB	
COC(OC)[C@H]1CCCO1	37624046	FPOLAVLUVREOJE-ZCFIWIBFSA-N	146.186	0.784	0	40	ACAB	in-vitro
O[C@H]1CCC[C@@H]1NC1CCOCC1	37690227	LLXCUUDDMYGSNF-UWVGGRQHSA-N	185.267	0.668	0	40	ACAB	
O=C(O)[C@@H]1NC[C@@H]2CCC[C@H]21	39057805	KWRNCAUXSJOYQO-RRKCRQDMSA-N	155.197	0.459	0	40	ACAB	in-vitro
Cc1nc(N)nc(C(C)C)n1	39095343	FSXYDLJFFPKKKD-UHFFFAOYSA-N	152.201	0.886	0	40	ACAB	in-vitro
O=C(O)CC1(CC(=O)O)CC1	39242542	ZTHPDQRRMAKLIQ-UHFFFAOYSA-N	158.153	0.716	0	40	ACAB	
CC(C)[C@@H](N)C(C)(C)O	39434536	HPSNEEWVFSIINY-ZCFIWIBFSA-N	131.219	0.741	0	40	ACAB	
CCOC(=O)C1CC(N)C1	40450101	RLWYQPWCTNGHEF-UHFFFAOYSA-N	143.186	0.287	0	40	ACAB	
O[C@H]1CCN(C[C@H]2CCCCN2)C1	42783445	AHKKARMWNUMUMD-ZJUUUORDSA-N	184.283	0.195	0	40	ACAB	in-vitro
COCCO[C@H]1CCCC[C@H]1O	44222231	SDIOEJIZHVIWKM-BDAKNGLRSA-N	174.240	0.953	0	40	ACAB	
N[C@H]1CCN(C2CCC2)C1	52210722	CBUJLUQYQRTKEF-ZETCQYMHSA-N	140.230	0.572	0	40	ACAB	
Cc1nc(C[C@@H]2CCCN2)no1	57217686	GBSKIOYBLROWRH-ZETCQYMHSA-N	167.212	0.673	0	40	ACAB	
CCOC(=O)[C@@H]1CNCC1(F)F	57219084	HHLNOTLVLWIQHE-YFKPBYRVSA-N	179.166	0.404	0	40	ACAB	
N[C@@H]1Cc2ccncc2C1	60285009	XJVKOWFKLZEZKH-MRVPVSSYSA-N	134.182	0.508	0	40	ACAB	
CCc1noc([C@@H]2CCNC2)n1	62119592	WONRGZIYQFHNMH-ZCFIWIBFSA-N	167.212	0.709	0	40	ACAB	
c1csc(C2CNC2)n1	67425225	VCKBXHAINCMQCS-UHFFFAOYSA-N	140.211	0.830	0	40	ACAB	in-vitro
C[C@@H](C(=O)O)c1ccnn1C	69021219	QIWLLKQSDGUGBN-RXMQYKEDSA-N	154.169	0.608	0	40	ACAB	
O=C1CCN([C@H]2CCOC2)CC1	70072112	FHJVGXFAUUAPNB-QMMMGPOBSA-N	169.224	0.440	0	40	ACAB	
CCOC(=O)[C@@]1(N)CC1(C)C	84325759	WWTVEYDRMFJDPI-QMMMGPOBSA-N	157.213	0.677	0	40	ACAB	
CCN1C(=O)C(=O)c2cccnc21	89222027	KZNALZYBNJOBNB-UHFFFAOYSA-N	176.175	0.631	0	40	ACAB	
CN1CC[C@H](C2OCCO2)C1	95936790	ZVGPTNYXIQBVKF-ZETCQYMHSA-N	157.213	0.311	0	40	ACAB	
O=C(O)c1cn(CC2CC2)cn1	96517218	OAWDVBMYXJMTLN-UHFFFAOYSA-N	166.180	0.991	0	40	ACAB	
COC(=O)/C=C(/O)CC(=O)OC	104394723	ZMWIPNXCHCYWGO-HWKANZROSA-N	174.152	0.164	0	40	ACAB	
CNc1c(N)ncnc1Cl	117923273	JJRDAGZSVMIJFP-UHFFFAOYSA-N	158.592	0.754	0	40	ACAB	
C[C@H]1CCCC[C@@H]1NC(=O)C(N)=O	170314654	XNUXJNOUJDNCQZ-BQBZGAKWSA-N	184.239	0.167	0	40	ACAB	
C[Si](C)(C)Cn1ccc(=O)[nH]c1=O	195759168	IELWKRIOEGFSAI-UHFFFAOYSA-N	198.298	0.414	0	40	ACAB	
O=C1C[C@@H](C(F)(F)F)[C@H](C(=O)O)O1	218263589	DMBZGJYVKQUYMM-VVJJHMBFSA-N	198.096	0.565	0	40	ACAB	
CN1C(=O)C[C@H]2C[C@H](C(=O)O)[C@@H]1C2	225802827	SDCMXEIQUZFUBN-ACZMJKKPSA-N	183.207	0.328	0	40	ACAB	
Cc1nccc(C2CN(C)C2)n1	257260619	LDQNRIXFOWKCSV-UHFFFAOYSA-N	163.224	0.814	0	40	ACAB	
O=c1c(=O)c2ccccc12	158295	NFYYUUJYMWILSY-UHFFFAOYSA-N	132.118	0.436	0	40	ACAB	
Nn1c(=S)[nH]c2ccsc2c1=O	384266	HLOBUTVTVXKFNC-UHFFFAOYSA-N	199.260	0.834	0	40	ACAB	
CC[C@H](C)N1C(=O)CCC1=O	2043309	YHIRZURYLALOEC-LURJTMIESA-N	155.197	0.934	0	40	ACAB	
O=C(O)c1ccccc1NCCO	3246492	KULNOANNPOGHQK-UHFFFAOYSA-N	181.191	0.789	0	40	ACAB	in-vitro
OCc1ccc(O)cc1O	6092100	RQCDKJFKYGNXBD-UHFFFAOYSA-N	140.138	0.590	0	40	ACAB	
ON1CN(O)[C@@H]2CCCC[C@@H]21	12341662	BZIXCTPGFBKXTL-KNVOCYPGSA-N	158.201	0.651	0	40	ACAB	
COC(=O)/C=C/c1c[nH]cn1	12468718	ZXKOENSQFURTSZ-NSCUHMNNSA-N	152.153	0.596	0	40	ACAB	in-vitro
CC(C)c1noc([C@@H]2C[C@@H](O)CN2)n1	15674769	UHVLXRZCDLJRHO-RQJHMYQMSA-N	197.238	0.588	0	40	ACAB	biogenic,in-vitro
Cc1cccc([C@H](O)C(=O)O)n1	21985043	SXTABPKZGDVSOE-ZETCQYMHSA-N	167.164	0.508	0	40	ACAB	
Cn1cc([C@@H]2CCCN2CCN)cn1	22762986	XEQRIROZXSYQJJ-JTQLQIEISA-N	194.282	0.516	0	40	ACAB	
CC(C)c1cc(=O)[nH]c(NN)n1	26421809	SCZOHWHNPCHKJQ-UHFFFAOYSA-N	168.200	0.179	0	40	ACAB	
CCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1N	32099065	TZHZZNUBQDLQHZ-CWKFCGSDSA-N	185.223	0.054	0	40	ACAB	
Fc1cnc(F)nc1	34300553	XQZRVVFDGQSMLS-UHFFFAOYSA-N	116.070	0.755	0	40	ACAB	in-vitro
CO[C@H]1CCCC[C@@H]1NCC(N)=O	37183981	QRBKOPDLEIHDJB-YUMQZZPRSA-N	186.255	0.019	0	40	ACAB	
Nc1nc2n(n1)CCCS2	38338393	AHTYXJVGCQWXTE-UHFFFAOYSA-N	156.214	0.356	0	40	ACAB	
C[C@](O)(C(=O)O)C1CC1	40733715	RSLBTTSLQYKDLV-ZCFIWIBFSA-N	130.143	0.232	0	40	ACAB	in-vitro
C[C@@H](N)C(=O)Nc1ccccn1	42238438	BCZMGGOFVZDAQO-ZCFIWIBFSA-N	165.196	0.367	0	40	ACAB	
Cc1ccc(CO)c(=O)[nH]1	45232569	OLVJDEIZGNBQIV-UHFFFAOYSA-N	139.154	0.176	0	40	ACAB	
CNC(=O)c1ccnc(N)c1	50697519	XSCHKENVJHVZOI-UHFFFAOYSA-N	151.169	0.023	0	40	ACAB	in-vitro
CS[C@@H]1CCNC1	51784152	YRUWMEUBLIEWGY-RXMQYKEDSA-N	117.217	0.711	0	40	ACAB	
NC1CCN(c2cncnc2)CC1	52886656	SLDHEZMDYDQBMS-UHFFFAOYSA-N	178.239	0.404	0	40	ACAB	
COC(=O)/C=C/c1ccc(N)nc1	53278201	SIURSMPFFMLOEH-HWKANZROSA-N	178.191	0.850	0	40	ACAB	
NC[C@@]1(CO)C[C@@H]1c1ccco1	62713772	FPCPNCAAOJSGLH-VXNVDRBHSA-N	167.208	0.704	0	40	ACAB	
CNC(=O)c1cc(C(=O)O)ccn1	62720048	PVIZBGMQZAJNIH-UHFFFAOYSA-N	180.163	0.139	0	40	ACAB	
CNC(=O)Cc1cn2ccccc2n1	70187189	XJSUKZXTCXAOFP-UHFFFAOYSA-N	189.218	0.623	0	40	ACAB	
C[C@@H](N)CC[S@@](C)=O	71790286	MFWOBUUJNZADED-XRGYYRRGSA-N	135.232	0.102	0	40	ACAB	
O=C(O)c1coc(C2CCNCC2)n1	75869562	YGPIZYCVDOQQBE-UHFFFAOYSA-N	196.206	0.840	0	40	ACAB	
Cn1cc(C(=O)O)c(Cl)n1	82405229	OBOOPWDQTYAVEJ-UHFFFAOYSA-N	160.560	0.772	0	40	ACAB	in-vitro
Cc1cc(N)nn1CCF	95093814	HEUWLTRHQYCDCB-UHFFFAOYSA-N	143.165	0.743	0	40	ACAB	
O=C(O)[C@@H](CO)C1CCCC1	96526837	QAWPJNAUKXXIHQ-ZETCQYMHSA-N	158.197	0.870	0	40	ACAB	
CC[C@H](N)c1c[nH]cn1	104401654	OEPOFONZJQGAQF-YFKPBYRVSA-N	125.175	0.820	0	40	ACAB	
NNc1cnc2c(c1)CNCC2	104565771	AKKLZDHOZBNTMC-UHFFFAOYSA-N	164.212	0.013	0	40	ACAB	
CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC1=O	104647128	JDRIJDPCYNFZIT-LYFYHCNISA-N	184.239	0.036	0	40	ACAB	biogenic,in-vitro
COC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	108956883	JYZKYCYHXBQTCY-HSNKUXOKSA-N	196.202	0.682	0	40	ACAB	
ClC1=CC2=NCCN2C=N1	145162014	DFOZJIHJNZKQHV-UHFFFAOYSA-N	155.588	0.823	0	40	ACAB	
Cn1nccc1[C@H]1C[C@H]1CN	164775811	CLRWYPCOFFOSDC-BQBZGAKWSA-N	151.213	0.482	0	40	ACAB	
CN1C[C@H](C(=O)O)OC(C)(C)C1	219443510	QEAZTNFRUQGZAM-ZCFIWIBFSA-N	173.212	0.180	0	40	ACAB	
CC1CC(C(=O)N2CCCNCC2)C1	242614843	PJZOWHIRXFCNOY-UHFFFAOYSA-N	196.294	0.854	0	40	ACAB	
COC(=O)c1cc(N)nc2cc[nH]c12	953034236	JSKJCGITVPSCBA-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
CS(=O)(=O)NC(=O)c1ccccc1	1507891	DMTATAJEGAYCRV-UHFFFAOYSA-N	199.231	0.376	0	40	ACAB	
O=C1OCCS1	1628023	DAJDXKBYZZGECL-UHFFFAOYSA-N	104.130	0.870	0	40	ACAB	in-vitro
COc1ccc(OC)c2[nH]c(=O)[nH]c12	2491600	PSGCKFCZCSTFGW-UHFFFAOYSA-N	194.190	0.873	0	40	ACAB	
N=C(N)CC1CC1	2518223	QDKGGUVUUBZSOR-UHFFFAOYSA-N	98.149	0.722	0	40	ACAB	in-vitro
C[C@H]1CC=CC(=O)O1	4097623	DYNKRGCMLGUEMN-YFKPBYRVSA-N	112.128	0.878	0	40	ACAB	biogenic,in-vivo
CC(=O)NC1=NCCS1	4974769	VGHZRRSSDXUKQP-UHFFFAOYSA-N	144.199	0.225	0	40	ACAB	in-vitro
CC(=O)C1(C)COCOC1	5377969	UHJLFCXOYRLBEO-UHFFFAOYSA-N	144.170	0.586	0	40	ACAB	
CSCSC[C@H](N)C(=O)O	6425213	VHYPETWOECSQQP-BYPYZUCNSA-N	181.282	0.452	0	40	ACAB	
CCN1N[C@H]1C	19170464	IQEVTDDDOMUQED-NJXYFUOMSA-N	86.138	0.173	0	40	ACAB	
NCCNCCN1CCCCC1	22027818	QOAHNQKCWITUJK-UHFFFAOYSA-N	171.288	0.021	0	40	ACAB	
C[C@@H](O)CNC(=O)c1cccnc1	32007401	NBDWZSMXICVNGC-SSDOTTSWSA-N	180.207	0.192	0	40	ACAB	in-vitro
CC1(C)OC[C@H]1N	34289541	CBCMSXOYKIOJPH-SCSAIBSYSA-N	101.149	0.123	0	40	ACAB	
CC(C)[C@H](N)c1nnc2n1CCC2	36896128	DVVZQDQWNMAEIH-QMMMGPOBSA-N	180.255	0.880	0	40	ACAB	in-vitro
CN[C@@](C)(C(N)=O)c1ccncc1	37459075	HZBRQUCVRNPKDJ-SECBINFHSA-N	179.223	0.002	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)c1ccccc1F	37459807	NNBTVDCABPEXGX-QMMMGPOBSA-N	183.182	0.999	0	40	ACAB	biogenic
COC(=O)[C@@H](O)[C@@H]1CCCCC1=O	38312527	LUCPXGZDATXHHD-SVRRBLITSA-N	186.207	0.280	0	40	ACAB	
Cc1nccc(C(=O)O)c1N	39066208	DLGHJWMQPMUJTE-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
COCc1cc(C(=O)OC)no1	39626159	PBGCIXARQZOKHR-UHFFFAOYSA-N	171.152	0.608	0	40	ACAB	
CN(C)CCC[C@](C)(N)C(=O)O	45379964	BQADPYAWODDMFE-QMMMGPOBSA-N	174.244	0.130	0	40	ACAB	
CN[C@@H](C(=O)O)C1CCCC1	50272607	WPRPSYRCLINFTF-SSDOTTSWSA-N	157.213	0.849	0	40	ACAB	
COCn1ccc(C(=O)OC)n1	66347182	MLTBWBLDQMWJQX-UHFFFAOYSA-N	170.168	0.274	0	40	ACAB	in-vitro
Cc1cn([C@@H](C)C(=O)O)nc1N	69760294	OYCHWDRLNJRKHH-YFKPBYRVSA-N	169.184	0.419	0	40	ACAB	
Cc1[nH]ncc1-c1nnc(N)s1	70630661	MRNTUWOYJYSYJU-UHFFFAOYSA-N	181.224	0.819	0	40	ACAB	
CN1CCC[C@@H]2C[C@@H](N)C[C@@H]21	76590367	CUNREIGKDUBMPI-HLTSFMKQSA-N	154.257	0.818	0	40	ACAB	
O=C(NCC[C@@H](O)C1CC1)C1CC1	77107418	NNVCMILLSVSCKP-SECBINFHSA-N	183.251	0.674	0	40	ACAB	
COCCC1(C(=O)O)CC1	82164192	IJPWKHUTMBLTJD-UHFFFAOYSA-N	144.170	0.888	0	40	ACAB	in-vitro
O=C(O)c1cc2c(=O)nc[nH]c2s1	82386079	VMQOKBQPYZLGEX-UHFFFAOYSA-N	196.187	0.683	0	40	ACAB	
N[C@@H](C(=O)O)[C@@H]1CCCC(=O)C1	84304976	ASMJMACPOPZHFT-IYSWYEEDSA-N	171.196	0.158	0	40	ACAB	
CCCCc1nn(C)c(N)c1N	96527788	OJSNMMHWENNKKD-UHFFFAOYSA-N	168.244	0.927	0	40	ACAB	
COC(=O)c1c(C)nc2n1CCNC2	96675777	FKWASAAYGCIQCB-UHFFFAOYSA-N	195.222	0.081	0	40	ACAB	
CN1[C@H]2CC(N)C[C@H]1C2	100054790	WUNMGKHSUOYFIO-BQBZGAKWSA-N	126.203	0.180	0	40	ACAB	
N[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O	100079343	FCYFJGGJCJDCPB-GBNDHIKLSA-N	153.181	0.220	0	40	ACAB	in-vitro
Cc1cc2c(nc1C)NC(=O)[C@H](N)C2	252478519	AOURSDADWOQXBX-MRVPVSSYSA-N	191.234	0.520	0	40	ACAB	
CNC[C@H]1CC[C@@H]1F	257829325	IVXPVOQQNHJVSP-RITPCOANSA-N	117.167	0.954	0	40	ACAB	
N=[S@]1(=O)CCCNCC1	950757452	FUSYYLFJCAZREL-VIFPVBQESA-N	148.231	0.026	0	40	ACAB	
Nc1nn(CCF)cc1C(=O)O	1548918904	OEFKIEKOPJASFH-UHFFFAOYSA-N	173.147	0.133	0	40	ACAB	
CSc1nc2c(N)ncnc2n1C	1642736	KXBLJZGZRLZVLE-UHFFFAOYSA-N	195.251	0.667	0	40	ACAB	
COC(=O)CC[C@@H](C)C(=O)OC	6036239	ZWKKRUNHAVNSFW-ZCFIWIBFSA-N	174.196	0.749	0	40	ACAB	
COC1=NO[C@@H]2C=CO[C@@H]12	6169745	ICJYCDKZSNOCGV-RFZPGFLSSA-N	141.126	0.258	0	40	ACAB	
N[C@H](C(F)(F)F)P(=O)(O)O	13301137	BPFQMPHPVHHLHD-SFOWXEAESA-N	179.034	0.011	0	40	ACAB	
C[C@@H]1C[C@@H](O)[C@@H](C)N(C)C1	15162055	FYSXYJLZTKYTDU-BWZBUEFSSA-N	143.230	0.707	0	40	ACAB	
c1c/c(=N/C2CC2)cn[nH]1	18859075	KJFIXSMKFCIZJS-UHFFFAOYSA-N	135.170	0.473	0	40	ACAB	
COc1cccc(CCN)c1O	19386907	QKCSVOQSBJXICK-UHFFFAOYSA-N	167.208	0.902	0	40	ACAB	in-vitro
Cc1ncc(OCC(=O)O)cn1	20417294	PXESMMTWIJUCEL-UHFFFAOYSA-N	168.152	0.248	0	40	ACAB	
CCn1nccc1CN1CCNCC1	22763301	BHRQPPBVLDFOGQ-UHFFFAOYSA-N	194.282	0.308	0	40	ACAB	
CNCC(=O)NCC1CCCC1	37258768	XDQQBASBJKUSIQ-UHFFFAOYSA-N	170.256	0.512	0	40	ACAB	
CSC(C)(C)[C@@H](N)C(=O)O	38522838	XSMLYGQTOGLZDA-BYPYZUCNSA-N	163.242	0.540	0	40	ACAB	in-vitro
Nc1ncc(Cl)c(=O)[nH]1	39052796	GOCAKGMHAFDMNQ-UHFFFAOYSA-N	145.549	0.006	0	40	ACAB	in-vitro
CC(C)[C@@H]1CN(C)CC[C@@H]1N	39080894	BOHPLKIHDKSUEO-IUCAKERBSA-N	156.273	0.921	0	40	ACAB	
O=C1C[C@@H]2CC[C@H]1[C@@H]2C(=O)O	39204513	TUPCIGSDBIBQQS-HBPOCXIASA-N	154.165	0.686	0	40	ACAB	
CC(=O)Nc1cnoc1	39953832	RPMDGHXXKRVQMU-UHFFFAOYSA-N	126.115	0.633	0	40	ACAB	
CCOCCOC1CNC1	42769741	WVYQXTJUSKZXFO-UHFFFAOYSA-N	145.202	0.011	0	40	ACAB	in-vitro
CCOC(=O)CC(=O)[C@H]1CCCCN1	71654833	SFWRZXVUPVPBRO-MRVPVSSYSA-N	199.250	0.651	0	40	ACAB	
Cn1cc(CCCNC(N)=O)cn1	72209889	ZRJSJCREWAMEPO-UHFFFAOYSA-N	182.227	0.021	0	40	ACAB	
CNc1ncc(CO)cc1C	72222010	YCTIDLSJMXKECX-UHFFFAOYSA-N	152.197	0.924	0	40	ACAB	
O=C(O)C[C@@H]1CCO1	76570708	VLLIAYSELVGSAE-BYPYZUCNSA-N	116.116	0.250	0	40	ACAB	
C[C@@H](N)[C@@H]1CCCOC1	82411114	VDAAJZJRNPGVNB-RNFRBKRXSA-N	129.203	0.760	0	40	ACAB	in-vitro
OCc1cncn1C[C@H]1CCCO1	85200006	NFWKYZBMCITZGR-SECBINFHSA-N	182.223	0.554	0	40	ACAB	
CCOC(=O)[C@@H](N)C1CCC1	87585363	UZHAOXIDNMVYQX-ZETCQYMHSA-N	157.213	0.677	0	40	ACAB	
FC1C[C@H]2COC[C@@H](C1)N2	91305814	KESXOGPZYDMEFM-DGUCWDHESA-N	145.177	0.475	0	40	ACAB	
C[C@@H](O)C1(CO)CCCC1	96527300	OSCGSWQPAKUOEZ-SSDOTTSWSA-N	144.214	0.920	0	40	ACAB	
COc1c(C(=O)O)ccn(C)c1=O	107129098	JQSOCDQOGROHRI-UHFFFAOYSA-N	183.163	0.092	0	40	ACAB	
CC(C)c1cc(C[C@@H](N)C(=O)O)no1	107188668	CDDWJQBWKUYAAS-SSDOTTSWSA-N	198.222	0.752	0	40	ACAB	
CC(=O)N(C)[C@H]1CCCC[C@@H]1O	166783567	XJSAEKRJIQILBJ-IUCAKERBSA-N	171.240	0.768	0	40	ACAB	
CN(C)C[C@]12CNC[C@H]1C2	212032396	PSMWJTKRIHUPJA-SFYZADRCSA-N	140.230	0.158	0	40	ACAB	
Cn1cc(C(=O)[C@H]2C[C@@H]2C(=O)O)cn1	217827143	VDYHGRRPYAHNNK-BQBZGAKWSA-N	194.190	0.324	0	40	ACAB	
CC(C)[C@@H]1CCNC(N)=N1	232689236	UMTNXBIGIUHKQX-LURJTMIESA-N	141.218	0.319	0	40	ACAB	
CCn1ccc([C@H](O)CCO)n1	242687897	UZSLZTNNAYJZTI-MRVPVSSYSA-N	170.212	0.319	0	40	ACAB	
COCCN1C[C@@H](O)C[C@H]1C(C)C	252514823	DZMFLOVSARDZRN-UWVGGRQHSA-N	187.283	0.724	0	40	ACAB	
Cn1ccc(Cl)c(C(=O)O)c1=O	575423743	QYVVGSKGZZUEDJ-UHFFFAOYSA-N	187.582	0.737	0	40	ACAB	
Oc1ccccc1N[C@@H]1COC[C@@H]1O	585382466	OEOCGYANBDAODD-SCZZXKLOSA-N	195.218	0.564	0	40	ACAB	
C[C@@H]1C[C@H](C(=O)OCN)CCO1	1082173599	LFSHOPAFXSKHOX-RNFRBKRXSA-N	173.212	0.261	0	40	ACAB	
O=C1c2cccnc2-c2[nH]c(=O)ccc21	1075284	BXGXRSUUGXTFSS-UHFFFAOYSA-N	198.181	0.981	0	40	ACAB	
S=C(S)OCN1CCOCC1	1653085	CAPFODVOIKMCMG-UHFFFAOYSA-N	193.293	0.507	0	40	ACAB	
C[C@@]12OCC[C@@H]1CC(=O)O2	1721538	VXZDWZVYCGMRHB-VDTYLAMSSA-N	142.154	0.686	0	40	ACAB	
O=C1CCCCC(=O)N1	2037637	OSNDUYDDOHEKEE-UHFFFAOYSA-N	127.143	0.203	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=S)N(C)N	4218366	HZYGHGBVWWXVPK-RXMQYKEDSA-N	161.274	0.465	0	40	ACAB	
CS(=O)(=O)c1ccccn1	6019619	PCLKVJBRTCQNDU-UHFFFAOYSA-N	157.194	0.485	0	40	ACAB	in-vitro
Cc1[nH]cnc2nc(S)nc1-2	6483849	VGAINZIYXKPPDS-UHFFFAOYSA-N	166.209	0.902	0	40	ACAB	
C[C@@H](O)CNCc1ccco1	7519385	SKRWCKYQKDQMAN-SSDOTTSWSA-N	155.197	0.750	0	40	ACAB	
O=c1[nH]c2cc(Cl)cnc2[nH]1	18151939	IYVCQOHFGFWGEG-UHFFFAOYSA-N	169.571	0.905	0	40	ACAB	
COCCCC(=N)N	19475863	PORUULVZUHMYKC-UHFFFAOYSA-N	116.164	0.349	0	40	ACAB	in-vitro
N[C@@H](CC1=CC[C@H](O)C=C1)C(=O)O	22016617	GSAQUDLGUVNCSI-SFYZADRCSA-N	183.207	0.036	0	40	ACAB	
O=Cc1noc2c1COC2	24445911	JREAAJQMURPOIZ-UHFFFAOYSA-N	139.110	0.517	0	40	ACAB	
Nc1nc2c(s1)CC[C@H]2C(=O)O	26423633	KFYXOFMSRBYDBP-GSVOUGTGSA-N	184.220	0.840	0	40	ACAB	
C[C@H]1C[C@@H](O)/C=C/[C@H](O)/C=C\C(=O)O1	35458099	MKPZLFSGCUYQEY-WYKLRKJWSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
CON(C)C(=O)c1ccc(N)cc1	36825461	ROFBHESDAGOUAP-UHFFFAOYSA-N	180.207	0.902	0	40	ACAB	
CC(=O)N1CCCC[C@H]1CN	39070260	IFXFIQIQIRZTIA-QMMMGPOBSA-N	156.229	0.346	0	40	ACAB	
C[C@H](O)c1n[nH]c(=S)n1C	39070824	OZZWFMNKVYGCCB-VKHMYHEASA-N	159.214	0.531	0	40	ACAB	
COc1cc(OC)c(C(=O)O)cc1N	39084454	NLPCBEKYYRAMKY-UHFFFAOYSA-N	197.190	0.984	0	40	ACAB	
Nc1cc(F)ccc1N1CC[C@@H](O)C1	42783217	ZSFZQJHYYUIAGD-MRVPVSSYSA-N	196.225	0.979	0	40	ACAB	
CC(=O)OCc1snnc1C	43224419	RAKPCNFVDGFUNN-UHFFFAOYSA-N	172.209	0.910	0	40	ACAB	
O=C1CC[C@H](c2ccc[n+]([O-])c2)N1	65748243	QLOVMRAJVDCTAF-MRVPVSSYSA-N	178.191	0.271	0	40	ACAB	in-vitro
C[C@H](C(=O)NC1CC1)n1cccn1	70162623	AMXHICNERSOENR-SSDOTTSWSA-N	179.223	0.723	0	40	ACAB	
NC[C@@H]1C[C@]12CCOC2	82427176	BSESSGRISLUQGE-BQBZGAKWSA-N	127.187	0.372	0	40	ACAB	
N[C@H]1CCC12CC2	88189560	MHLQMZGIWAMUHR-YFKPBYRVSA-N	97.161	0.888	0	40	ACAB	
COC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1N	88190083	JPBJMTQAACXLEW-KVPKETBZSA-N	167.208	0.309	0	40	ACAB	
C[C@H]1[C@@H](C)NCCN1C	88613845	GWTSFWMDTLOQTC-RQJHMYQMSA-N	128.219	0.298	0	40	ACAB	in-vitro
OCc1cc(C(F)(F)F)ncn1	91351693	XLEZWHHCIPCFBE-UHFFFAOYSA-N	178.113	0.988	0	40	ACAB	
C[C@@H]1CNCC2(CC2)N1	95802995	GTHJQZQEVPMZDK-ZCFIWIBFSA-N	126.203	0.100	0	40	ACAB	
COC[C@H](O)C1(CO)CCC1	96527294	LAXGNIVYACLMIU-ZETCQYMHSA-N	160.213	0.156	0	40	ACAB	
O[C@H]1C[C@H]2[C@@H]3C[C@H]4[C@H]([C@@H](O)C[C@@H]24)[C@@H]13	104264663	SGJHAJIYHXLQSR-YZASESTJSA-N	180.247	0.630	0	40	ACAB	
O=C(O)C(CF)(CF)CF	143574778	VFBCFXACWQKGCX-UHFFFAOYSA-N	156.103	0.966	0	40	ACAB	
Cc1ncc(-c2n[nH]c(N)n2)cn1	225971841	OHCREZXULLFYNH-UHFFFAOYSA-N	176.183	0.152	0	40	ACAB	
COc1ccc([C@@H](CN)C(N)=O)cc1	242522464	ITSTYJVYCSVVCD-SECBINFHSA-N	194.234	0.223	0	40	ACAB	
O=C(CF)C1CCOCC1	252484008	FMAWFRCDPREFJY-UHFFFAOYSA-N	146.161	0.952	0	40	ACAB	
c1[nH]nc2c1CCN([C@@H]1CCOC1)C2	671626173	ODZQFFXRMMHNRE-SECBINFHSA-N	193.250	0.557	0	40	ACAB	
OCc1ccc(C(F)(F)F)nn1	725327061	XBLYNHFICSZKSK-UHFFFAOYSA-N	178.113	0.988	0	40	ACAB	
COC(=O)[C@@H]1CC2(CCCC2)C(=O)N1	953033969	HXVGXHYUOBAFMK-ZETCQYMHSA-N	197.234	0.608	0	40	ACAB	
COC(=O)/C=C/CCO	1559132	AULQDMBDCMKXLS-DUXPYHPUSA-N	130.143	0.098	0	40	ACAB	in-vitro
C[C@H](CO)C[C@@H](C)O	1648168	PNJNLCNHYSWUPT-NTSWFWBYSA-N	118.176	0.386	0	40	ACAB	
CC(=O)NC[C@H](O)c1ccccc1	1704449	KJCJYQYRPOJUKJ-JTQLQIEISA-N	179.219	0.856	0	40	ACAB	
CCC[C@H](C)COC(=O)CO	2036447	HUQFJWPFFAJMEH-ZETCQYMHSA-N	160.213	0.958	0	40	ACAB	
CCC(=O)NCCN(C)C	3279398	XZDYKCBCLMOUAX-UHFFFAOYSA-N	144.218	0.074	0	40	ACAB	
C[C@@](CN)(Cc1ccco1)C(=O)O	11979352	NDNCXLVHJKYUNN-VIFPVBQESA-N	183.207	0.872	0	40	ACAB	in-vitro
NC(=O)Cc1ccc2c(c1)OCO2	13339708	GIRXKOJKVUCAIB-UHFFFAOYSA-N	179.175	0.443	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CCC[C@@H]2N1	14983340	OQHKEWIEKYQINX-LYFYHCNISA-N	155.197	0.602	0	40	ACAB	
COC(=O)N[C@@H]1CCCNC1	19816339	SCUBSOQVOMVOFY-ZCFIWIBFSA-N	158.201	0.094	0	40	ACAB	
CCC[C@@H](C(=O)O)N1CCOCC1	22122671	ALLFQXSKEPIVDG-QMMMGPOBSA-N	187.239	0.572	0	40	ACAB	
CCOC(=O)c1nc[nH]c1F	32136252	IHNTZQIMEWDJOZ-UHFFFAOYSA-N	158.132	0.726	0	40	ACAB	
Cc1nc(C2(N)CCC2)no1	32627543	SHJPGPOPDVKKDN-UHFFFAOYSA-N	153.185	0.716	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](N)c1cccnc1	34414604	KLTZBIMNQOQJMW-QMMMGPOBSA-N	180.207	0.645	0	40	ACAB	
O=C1C=CN=N1	34604143	JEXVQSWXXUJEMA-UHFFFAOYSA-N	82.062	0.493	0	40	ACAB	
C[C@@H]1CN2CCO[C@]2(C)O1	35799623	AFRVEOQRRBJDRI-RNFRBKRXSA-N	143.186	0.411	0	40	ACAB	in-vitro
CC(=O)OCC[C@@](C)(O)CC(=O)O	39381351	MMMYBWLMQCLUDE-MRVPVSSYSA-N	190.195	0.165	0	40	ACAB	
C[C@H](O)COC1CCNCC1	39395209	KPRSMNXEKIFCMX-ZETCQYMHSA-N	159.229	0.136	0	40	ACAB	
N[C@@H](c1cccc(F)c1)c1nnn[nH]1	40397033	DGROQZHIYTUVDG-ZETCQYMHSA-N	193.185	0.387	0	40	ACAB	
O=C1CCNCCN1CC1CC1	40449031	OBWWBEKDKLXONJ-UHFFFAOYSA-N	168.240	0.218	0	40	ACAB	
O=C(O)COCc1nc(C2CC2)no1	41044881	CYRMDAYMDPWDDX-UHFFFAOYSA-N	198.178	0.548	0	40	ACAB	
Cc1nc([C@H](N)C2CC2)no1	41093085	RIFYEIXZARBSNK-ZCFIWIBFSA-N	153.185	0.788	0	40	ACAB	
OC[C@H]1[C@@H]2C=C[C@@H]3[C@H]1[C@@H]3C=C[C@H]2O	43761596	NEXMZJXVUAYNDM-IMHINIOTSA-N	178.231	0.574	0	40	ACAB	
OC[C@H]1CCN(CC(F)(F)F)C1	51887057	ZOJWOCDSSGNHES-LURJTMIESA-N	183.173	0.863	0	40	ACAB	
NNc1nccc2cnccc12	62710267	NMAPPLIAWYPVRB-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	
O=C(c1cnsn1)N1CCOCC1	70227090	KAIMUQNLVZHIFH-UHFFFAOYSA-N	199.235	0.011	0	40	ACAB	
c1cnc2c([C@H]3CCNC3)n[nH]c2n1	72344145	LLHWHAQFTRRILM-LURJTMIESA-N	189.222	0.430	0	40	ACAB	
O=C(O)[C@@H]1CCOCC12CC2	74342575	AFCKXJAWKVIGCU-LURJTMIESA-N	156.181	0.888	0	40	ACAB	
c1ccc(C2=NNCC2)nc1	77291962	LOAAGDVVIHEJQR-UHFFFAOYSA-N	147.181	0.779	0	40	ACAB	in-vitro
CC(=O)N(C[C@@H]1CCCN1)C1CC1	79438192	AMRWOQMTWUNCTB-VIFPVBQESA-N	182.267	0.749	0	40	ACAB	in-vitro
CCCNC(=O)c1cnco1	82298416	SAPUBQYSLGOPQO-UHFFFAOYSA-N	154.169	0.814	0	40	ACAB	
Nc1cc(-n2ccnn2)ccc1F	82655574	DFYZWBJUSHLRCG-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
c1ncc([C@H]2CCNCCO2)cn1	82871354	NJNAGFVOOHECHL-SECBINFHSA-N	179.223	0.528	0	40	ACAB	
C[C@@H]1NCCO[C@@]1(O)c1ccccc1	97054366	FOJGZKHUZOIFKX-GXSJLCMTSA-N	193.246	0.840	0	40	ACAB	
O=c1cc(C(F)F)[nH]c2nccn12	100803423	QOYUVPSKYSLWOB-UHFFFAOYSA-N	185.133	0.960	0	40	ACAB	
O=C1[C@@H](O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	103834103	UDDIWRLVXQHDBU-PVFLNQBWSA-N	150.177	0.368	0	40	ACAB	
CCO[C@@H]1CCCC[C@@H]1NN	104569016	MXEJWNLUJQMCNU-JGVFFNPUSA-N	158.245	0.797	0	40	ACAB	
Cc1c(C(=O)O)cncc1C(=O)O	107127896	PHSBOVUCTPXNHN-UHFFFAOYSA-N	181.147	0.786	0	40	ACAB	
N[C@H]1CCCn2cc(C(=O)O)nc21	107826655	FTOBKERSUIWWTG-YFKPBYRVSA-N	181.195	0.375	0	40	ACAB	
Nc1cnc(N2CCOCC2)c(F)c1	116938060	QIOREUJKAIVQPG-UHFFFAOYSA-N	197.213	0.640	0	40	ACAB	
C/C(=C/[C@H](C)C(=O)O)C(=O)O	139895218	PGFSIJPPLFIHDW-BNWFAOCJSA-N	158.153	0.738	0	40	ACAB	
OC[C@@H]1[C@@H]2CCOC[C@H]21	216532520	VBTCOFGVPGTNNA-RRKCRQDMSA-N	128.171	0.261	0	40	ACAB	
C1CNCC[C@]2(C1)CCCN2	223830465	NGWSVNSXYGYIKG-VIFPVBQESA-N	154.257	0.882	0	40	ACAB	
O=C1CCc2ccc(O)cc2CN1	1420665	AQBDILJOXHUQSR-UHFFFAOYSA-N	177.203	0.955	0	40	ACAB	
CNC(=O)SCCC(=O)OC	1580514	MGDNXEHXEMVQPE-UHFFFAOYSA-N	177.225	0.622	0	40	ACAB	
CCOC(=O)c1cnc(N(C)C)nc1	1724187	LASQIQPHXMMNLA-UHFFFAOYSA-N	195.222	0.719	0	40	ACAB	
FC(F)(F)C1=NCCN1	1730432	AJVDOFRZQWMSLK-UHFFFAOYSA-N	138.092	0.550	0	40	ACAB	
C[C@H](C(N)=O)C(=O)c1ccccc1	2042203	KILJGOYISSXUOS-ZETCQYMHSA-N	177.203	0.991	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@@H]1O2	5218050	UYMKMUZNHJKUQB-VQVTYTSYSA-N	156.181	0.727	0	40	ACAB	
CC1(C)C[C@]1(N)C(=O)O	5839912	CUDYUNNRMLWYTR-LURJTMIESA-N	129.159	0.198	0	40	ACAB	
CC(=O)CC(=O)NCc1ccncc1	13281471	WKCSWNRIZXNKJF-UHFFFAOYSA-N	192.218	0.677	0	40	ACAB	
C[C@H](N)CN1C(=O)Cc2ccccc21	19262936	ZGZICQIGWDJLPV-QMMMGPOBSA-N	190.246	0.923	0	40	ACAB	
C[C@@H](CN)C1CC1	19726213	RQUOMUYKVVAWSQ-YFKPBYRVSA-N	99.177	0.991	0	40	ACAB	
CCOCc1nnc(N)o1	20252034	RSGPIXUMUDGKQV-UHFFFAOYSA-N	143.146	0.188	0	40	ACAB	in-vitro
O=Cc1n[nH]c2c1CCC2	20270526	OARNCDPKZBAFOW-UHFFFAOYSA-N	136.154	0.711	0	40	ACAB	in-vitro
CC(C)(C)OCC(=N)N	20516728	JOYDCDBZLFXIEK-UHFFFAOYSA-N	130.191	0.737	0	40	ACAB	in-vitro
N[C@@H](CSc1ccncc1)C(=O)O	20744409	WPLFLSIMHPGXJO-ZETCQYMHSA-N	198.247	0.586	0	40	ACAB	
O=C1[C@@H]2CCO[C@H]2N=C2CCCN12	31687592	BCPSKROMGNVHJZ-HTRCEHHLSA-N	180.207	0.384	0	40	ACAB	
O=C(N[C@H]1CCNC1)c1ccccc1	34558222	FAVZGMWROXRERG-JTQLQIEISA-N	190.246	0.778	0	40	ACAB	in-vitro
O=C1NC(=O)[C@@H]2C3CCC(CC3)[C@H]12	34593188	GZCMBOIXKWSTSJ-HYNHDVCUSA-N	179.219	0.695	0	40	ACAB	
N=C1NC(=S)N[C@@H](c2ccco2)N1	34926956	RDNQVJORYAHZNC-YFKPBYRVSA-N	196.235	0.280	0	40	ACAB	
O=C(/C=C/c1ccco1)NCCCO	35102159	NLCODQMJQIUKDI-SNAWJCMRSA-N	195.218	0.791	0	40	ACAB	
OCCCNC1CCSCC1	35120756	MJRLROHVBILXBX-UHFFFAOYSA-N	175.297	0.854	0	40	ACAB	
CCOC(=O)c1csc(CN)n1	36138960	QMHYMKXHCPPBIN-UHFFFAOYSA-N	186.236	0.779	0	40	ACAB	in-vitro
CCOC(=O)CCNC1CC1	36667786	ZRPBEAVKOMELBB-UHFFFAOYSA-N	157.213	0.692	0	40	ACAB	in-vitro
OCc1csc(S)n1	39061697	MYMJKAAAUMZIFG-UHFFFAOYSA-N	147.224	0.924	0	40	ACAB	
C[C@H](c1ccccc1)[C@@H](N)C(N)=O	41085125	BUQIBZOVGKPKSN-VXNVDRBHSA-N	178.235	0.603	0	40	ACAB	in-vitro
Cc1nc(N)cc(SCC(=O)O)n1	49469943	NYMBWHOMQRDGGD-UHFFFAOYSA-N	199.235	0.544	0	40	ACAB	
Nc1ccc(Cn2ccnc2)cn1	50818554	MVZUMHORLBDOJQ-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	
Nc1cccc2c1NC(=O)C2=O	66338871	ONBJXCOZDZRPQB-UHFFFAOYSA-N	162.148	0.404	0	40	ACAB	
Nc1cc(N)c(Cl)cn1	71256000	WECRSTCFQLBDQY-UHFFFAOYSA-N	143.577	0.899	0	40	ACAB	
NC[C@H]1CC[C@H](C(F)(F)F)N1	71372633	ZZYQFRTWAYDKCV-RFZPGFLSSA-N	168.162	0.628	0	40	ACAB	
CC(C)(O)c1ccc(N)nc1	75845879	BBZSDJGBSXMOON-UHFFFAOYSA-N	152.197	0.891	0	40	ACAB	
CN(C1CC1)[C@@H]1CCN(CC(=O)O)C1	79419763	RCKDDMWNMDGCNU-SECBINFHSA-N	198.266	0.240	0	40	ACAB	
CC(=O)N1CCC[C@@H](NC(C)C)C1	79437420	MDHFVVCGPWZZRH-SNVBAGLBSA-N	184.283	0.995	0	40	ACAB	
CCOC(CS(C)(=O)=O)OCC	81909240	JYIFXWJJPGVAOD-UHFFFAOYSA-N	196.268	0.430	0	40	ACAB	
CCOC(=O)c1nccc(C)n1	82046724	MHRCVXXVOGKTDR-UHFFFAOYSA-N	166.180	0.962	0	40	ACAB	
CC(C)C(=O)CCN	82200237	JANHZFWNAMWADV-UHFFFAOYSA-N	115.176	0.560	0	40	ACAB	
COC(CNC(=O)c1ccc[nH]1)OC	82257560	LEPJIIYADQKGKA-UHFFFAOYSA-N	198.222	0.363	0	40	ACAB	
NC[C@@H](O)c1ccc2c(c1)OCC2	82871190	VOMGFAOPQUGNTD-SECBINFHSA-N	179.219	0.614	0	40	ACAB	
O[C@H]1C[C@@H]2CCCN(C1)C2	83255392	DRLCBKGAHHDWTQ-YUMQZZPRSA-N	141.214	0.463	0	40	ACAB	
Cc1cc(C(=O)O)nc2ccnn12	95919949	KZOZRYWADWFODW-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
Cc1nn(CCCC(=O)O)cc1N	96528678	SYXAZSLETJUAKQ-UHFFFAOYSA-N	183.211	0.639	0	40	ACAB	
O=C(O)c1cc(C(F)F)c[n+]([O-])c1	217479472	JHTMNIQPKYRBTA-UHFFFAOYSA-N	189.117	0.956	0	40	ACAB	
CCn1cc(C(=O)O)c(F)n1	218299076	ZFYSPJRDSPEPDR-UHFFFAOYSA-N	158.132	0.740	0	40	ACAB	
COc1n[nH]c(SC)c1C(=O)O	225809769	HFGRICUITKVYMZ-UHFFFAOYSA-N	188.208	0.838	0	40	ACAB	
CCCNC(=O)[C@@H]1CC2(CC2)CN1	256050511	FHQRLEGZKCYDCR-QMMMGPOBSA-N	182.267	0.655	0	40	ACAB	
O[C@H]1COC[C@H]1n1cc(Cl)cn1	306298044	NZRYVZUVFKTVCP-RQJHMYQMSA-N	188.614	0.469	0	40	ACAB	
CNC(=O)c1cn(C(C)C)nc1N	1548919469	YVWYLJGGOXESMN-UHFFFAOYSA-N	182.227	0.406	0	40	ACAB	
COC(=O)c1ccc(C=O)nc1OC	1857793664	YIKKTIKHKSWPHU-UHFFFAOYSA-N	195.174	0.689	0	40	ACAB	
O=C(O)CNC1=NCc2ccccc21	517402	YGANNNDFBTZKKN-UHFFFAOYSA-N	190.202	0.621	0	40	ACAB	biogenic
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)O	1643378	MSPJNHHBNOLHOC-QWWZWVQMSA-N	158.153	0.428	0	40	ACAB	
COC(=O)[C@@H](C)n1nccc1C	2534358	PFVLHYLQHFIRKI-SSDOTTSWSA-N	168.196	0.926	0	40	ACAB	
C[C@@H]1Cn2c(n[nH]c2=O)S1	4761200	SOBBOSWUKCZSDK-GSVOUGTGSA-N	157.198	0.066	0	40	ACAB	
C[C@@H]1CC[C@H](CO)O1	5211465	PCZHHBOJPSQUNS-PHDIDXHHSA-N	116.160	0.546	0	40	ACAB	
OC[C@H]1CCCCC12OCCO2	6021914	PEAQWZZFHDUADY-MRVPVSSYSA-N	172.224	0.912	0	40	ACAB	
O=c1ccc(Cc2ccccn2)n[nH]1	8581621	OAKLDVASALKSCV-UHFFFAOYSA-N	187.202	0.756	0	40	ACAB	
CC(=O)Nc1nc2c(s1)CNCC2	19681329	IPMUAHNIKXITQR-UHFFFAOYSA-N	197.263	0.747	0	40	ACAB	
Cc1cc(=O)[nH]c([C@@H]2CCCCN2)n1	19686174	ZVXSISDULMOLLM-QMMMGPOBSA-N	193.250	0.893	0	40	ACAB	
CNC(=O)CCNCc1ccccc1	19736947	KQCWGCBBBFZBCI-UHFFFAOYSA-N	192.262	0.912	0	40	ACAB	
Nc1ccc(N=O)c(N)n1	19944846	ZURVYWKHGDMWJI-UHFFFAOYSA-N	138.130	0.644	0	40	ACAB	
O=C(O)c1noc(-c2ccncc2)n1	20357825	QUQRGZXSHQDQGJ-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	
CCOC(=O)c1onc(C)c1N	26441281	ZSNUEVJSPFPEOG-UHFFFAOYSA-N	170.168	0.742	0	40	ACAB	
CCS(=O)(=O)CCCCN	32006357	IGEKPDWOSRBZNA-UHFFFAOYSA-N	165.258	0.160	0	40	ACAB	
O=C1CCN2C(=O)CC[C@@H]2C1	32303099	OSQAYXCDJAOMDA-ZCFIWIBFSA-N	153.181	0.340	0	40	ACAB	in-vitro
CNC(=O)[C@H](NC(C)=O)C1CCCC1	32903811	DRPGRRCTPDJHDC-SECBINFHSA-N	198.266	0.427	0	40	ACAB	
Cc1ccnc(CCO)c1	34317094	FHSJJAZIXYDSPP-UHFFFAOYSA-N	137.182	0.925	0	40	ACAB	
NC[C@H]1CCC[C@H]1N1CCOCC1	37156975	DDIJIFBJNGYVQA-NXEZZACHSA-N	184.283	0.446	0	40	ACAB	in-vitro
NCC(CN)c1ccc(F)cc1	39375619	HMEFNQQXFSIDEZ-UHFFFAOYSA-N	168.215	0.827	0	40	ACAB	
CC(C)(N)CN1CCSCC1	40925837	MBGLATKUTCJCJN-UHFFFAOYSA-N	174.313	0.773	0	40	ACAB	
O=C(NC[C@H]1CCCNC1)C1CC1	44315746	QFMCOSFRSYQCLE-QMMMGPOBSA-N	182.267	0.512	0	40	ACAB	
NC[C@@H](O)C(F)(F)C(F)(F)F	61857078	FSQUFJQIPQSOBE-UWTATZPHSA-N	179.088	0.504	0	40	ACAB	
CN(C)[C@H]1CC[C@@H](N)C1	71495212	JKGFHDQYKCAVBW-RQJHMYQMSA-N	128.219	0.428	0	40	ACAB	
Cc1nccn1-c1cc(N)ncn1	72192632	RGWFKUKKGLNZCM-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
CC(=O)c1cc(C(C)=O)[nH]n1	77291300	ZMKSXYXCIYYSPZ-UHFFFAOYSA-N	152.153	0.815	0	40	ACAB	in-vitro
Cc1ccc(CCN)n1C	78405672	WMWPQKVRSROSNH-UHFFFAOYSA-N	138.214	0.835	0	40	ACAB	
OCCCC1(O)CCC1	78500198	BZMUDJNRASYKOH-UHFFFAOYSA-N	130.187	0.674	0	40	ACAB	
CC(=O)N(C1CC1)[C@H]1CCNC1	79438184	FDYLUVNHXYRWKZ-VIFPVBQESA-N	168.240	0.359	0	40	ACAB	
CO[C@@H]1COCC[C@@H]1CC(=O)O	82399498	LEFWSQJPXUUBOH-RNFRBKRXSA-N	174.196	0.513	0	40	ACAB	
O[C@@H]1CCC[C@H]1NCC1CCOCC1	82544724	NACRLJMTUOFRFC-GHMZBOCLSA-N	199.294	0.916	0	40	ACAB	
CNC(=O)[C@H]1[C@H](C(=O)O)C1(C)C	82923545	RSUYBXQLHSDMIF-RFZPGFLSSA-N	171.196	0.089	0	40	ACAB	
CN[C@H]1CCCOCC1	83424150	LOWKKBAYKLZQDI-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	
NC[C@@H](O)COCc1ccc(F)cc1	84934627	WBHMRJCMWQEIBK-SNVBAGLBSA-N	199.225	0.662	0	40	ACAB	
O=C(O)c1ccnnc1NC1CC1	87615822	FLHXWTDVPWORQB-UHFFFAOYSA-N	179.179	0.749	0	40	ACAB	
CO[C@H]1[C@H](CN)C1(C)C	96509576	BGCAOUNKDVTNDM-WDSKDSINSA-N	129.203	0.616	0	40	ACAB	
CCOC(=O)C1CC(=O)CC(=O)C1	102212965	RPRRICYOWFRORO-UHFFFAOYSA-N	184.191	0.488	0	40	ACAB	
OCC1(C2CC2)CCNCC1	132947394	YSKKMUPJDVMMOE-UHFFFAOYSA-N	155.241	0.759	0	40	ACAB	
C[C@@H]1C[C@](C)(CO)C[C@H]1O	242543450	KABUWTLLELAVLS-PRJMDXOYSA-N	144.214	0.776	0	40	ACAB	
CO[C@H]1[C@H]2CC[C@H]1NC2	247968797	UBFCVNSERLOUDM-XVMARJQXSA-N	127.187	0.383	0	40	ACAB	
CCCn1nc(C)cc1NN	408715471	QNAJMFFZMQKTSO-UHFFFAOYSA-N	154.217	0.887	0	40	ACAB	
COc1ncc(C(F)F)c(N)n1	575629363	SOEQUHFPGFJMFF-UHFFFAOYSA-N	175.138	1.005	0	40	ACAB	
NC(=O)c1cnc([C@@H]2CCCN2)s1	2037644223	XVMQIMSCLZFUCG-YFKPBYRVSA-N	197.263	0.667	0	40	ACAB	
Cc1ccnc(NC(=S)C(N)=O)c1	1426776	IOVWPQOCKBUKPO-UHFFFAOYSA-N	195.247	0.615	0	40	ACAB	
COC(=O)/C=C/CCC(=O)OC	1695562	QPFMISCWBTXLFC-HWKANZROSA-N	172.180	0.669	0	40	ACAB	
Cc1cccc([C@H](N)C(=O)O)n1	4202357	MUCHIQLOMRSBSC-ZETCQYMHSA-N	166.180	0.474	0	40	ACAB	
CCN(CC)CCCNC(=N)N	4728836	QFPBHPAEQYLTGG-UHFFFAOYSA-N	172.276	0.201	0	40	ACAB	in-vitro
NC(=S)n1nc2c(c1O)CCCC2	18192869	ZUFCKIDGWRWRSD-UHFFFAOYSA-N	197.263	0.559	0	40	ACAB	
NCCCCN1CCCC1=O	19271827	NJMVKNDAEBCSSC-UHFFFAOYSA-N	156.229	0.348	0	40	ACAB	
O=C(NCC1CC1)[C@H]1CSCN1	19427937	SGGSCDOUTLTJJM-SSDOTTSWSA-N	186.280	0.175	0	40	ACAB	in-vitro
COCCn1c(=O)[nH]c2ncccc21	19594198	GUURXTGXHPNGIE-UHFFFAOYSA-N	193.206	0.371	0	40	ACAB	
O=C(O)[C@H]1CC(c2ccccn2)=NO1	20594162	RKEQTVJMWSCNBP-MRVPVSSYSA-N	192.174	0.659	0	40	ACAB	
CC(C)c1noc(C(=O)O)n1	26461266	LDDBLQIMSDKHAQ-UHFFFAOYSA-N	156.141	0.891	0	40	ACAB	
O=C1CC[C@H]2C[C@@H]12	32214677	HFCMQKFXCMZZMZ-CRCLSJGQSA-N	96.129	0.985	0	40	ACAB	
CC(C)(C)C[C@@H](O)C(=O)O	34016779	OPBFFNZNNJKRCS-RXMQYKEDSA-N	146.186	0.868	0	40	ACAB	in-vitro
Cc1nccn1C#N	34742554	VTRGMFPXUFRLKC-UHFFFAOYSA-N	107.116	0.521	0	40	ACAB	
Cn1cc(-c2nccc(=O)[nH]2)cn1	36882137	HEZJDGSUWVUXMY-UHFFFAOYSA-N	176.179	0.170	0	40	ACAB	
O=C1C[C@H]2OC[C@@H](C1)O2	38948605	HCXQQQLFLDDUNB-RITPCOANSA-N	128.127	0.091	0	40	ACAB	
c1cn(CC2CNC2)cn1	39078323	QAEKGOIRAHLOSM-UHFFFAOYSA-N	137.186	0.103	0	40	ACAB	
COC(=O)[C@H]1C2CCC(CC2)[C@H]1N	39219942	KNPLGHZLVZHFSD-ABIFROTESA-N	183.251	0.923	0	40	ACAB	
N[C@@H](CCO)c1ccc(O)cc1	44197992	MRJGNRBTXLWPQQ-VIFPVBQESA-N	167.208	0.774	0	40	ACAB	
C[C@@H](N)CN(C)CCc1ccncc1	48259957	GNGCNJJHDGKQSN-SNVBAGLBSA-N	193.294	0.903	0	40	ACAB	
C=Cc1occc(=O)c1O	59467491	AZTOBJYXIMCEJQ-UHFFFAOYSA-N	138.122	0.988	0	40	ACAB	
O=C(NC1CCOCC1)C1CC1	70227267	LQNCBXZIAHWUJF-UHFFFAOYSA-N	169.224	0.692	0	40	ACAB	
CC[C@](C)([C@H](CN)CO)N(C)C	72210353	ZJVMQTUZRPMWPL-RKDXNWHRSA-N	174.288	0.284	0	40	ACAB	
CC1(C)C[C@@H](C(=O)O)CN1	76575821	LTVCDYJGFRJIDI-RXMQYKEDSA-N	143.186	0.459	0	40	ACAB	
NC(=O)c1cccc2ocnc12	80443499	HZIDLPHYFPKXIE-UHFFFAOYSA-N	162.148	0.927	0	40	ACAB	in-vitro
O[C@H]1CCN[C@H]1Cc1ccccc1	82398211	FLYGBVQBEQQUPQ-QWRGUYRKSA-N	177.247	0.952	0	40	ACAB	
Cc1nn(C)c(C)c1C1(N)CC1	82851593	LKXNQZFYWNHJCN-UHFFFAOYSA-N	165.240	0.985	0	40	ACAB	
CC[C@@H]1CN(C(C)=O)CC[C@@H]1N	83255371	MADRMDMNNOMONO-BDAKNGLRSA-N	170.256	0.592	0	40	ACAB	in-vitro
NCC1(CCO)CC1	83267276	HZCLISLVQHIGSR-UHFFFAOYSA-N	115.176	0.108	0	40	ACAB	in-vitro
CSc1snnc1C(=O)O	84308167	FVBYXPXMFILBHQ-UHFFFAOYSA-N	176.222	0.958	0	40	ACAB	
C[C@H]1CC[S@](=O)CCN1	85318101	QPIBDXWIHXCSIZ-IMTBSYHQSA-N	147.243	0.117	0	40	ACAB	in-vitro
OC12C[C@H]3CC(C[C@@H](C3)C1)N2	102200438	GDXRKFUTKCESNH-PZYMCFGQSA-N	153.225	0.857	0	40	ACAB	
C[C@@H]1NC(=O)[C@H](C)[C@H]1C	104625086	SOPHRCJZGNBNCM-PBXRRBTRSA-N	127.187	0.777	0	40	ACAB	
CCOC(=O)C1=C[C@H]2OC(C)=C[C@H]2N1	228961532	ZMXQISZUHRIWDP-VXNVDRBHSA-N	195.218	0.708	0	40	ACAB	
COC(=O)C1(N2CCCC2)CC1	261318401	FQWHQJGJELSMLZ-UHFFFAOYSA-N	169.224	0.788	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2C[C@H]1CC21OCCO1	306352350	DXKWEZPXWREZFD-XLPZGREQSA-N	198.218	0.860	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1/C=C\C(N)=O	361651657	KXZHLPQPPVLJPN-MLTUQKMXSA-N	183.207	0.227	0	40	ACAB	
CC(C)C[C@](F)(C(N)=O)C(=O)O	1561762	WBQMWXHLPCXDJO-ZETCQYMHSA-N	177.175	0.311	0	40	ACAB	
CC1CCC2(CC1)NC(=O)N(N)C2=O	3887609	KETSTGCVAFKZBH-UHFFFAOYSA-N	197.238	0.361	0	40	ACAB	
O=C1C[C@@H](CO)CN1C1CCCC1	11893186	VXTFDSXIUJNDQV-MRVPVSSYSA-N	183.251	0.770	0	40	ACAB	
O=C1NCC[C@H]1CC1CC1	19128448	AKKDGRKHDGZCRN-ZETCQYMHSA-N	139.198	0.923	0	40	ACAB	
CN(C)CCCC(N)=S	19422780	KBMBGWFRNOQLRP-UHFFFAOYSA-N	146.259	0.614	0	40	ACAB	in-vitro
CN(C)C(=O)[C@H](N)Cc1ccccc1	19476406	BXCGVAOWUFKCRN-SNVBAGLBSA-N	192.262	0.645	0	40	ACAB	in-vitro
COCCOCCC(N)=S	19509411	DEOJXPUQYFVJMV-UHFFFAOYSA-N	163.242	0.326	0	40	ACAB	
COC(=O)N1CCC[C@@H](C(=O)O)C1	19815934	JUWHQANQIXFDDM-ZCFIWIBFSA-N	187.195	0.549	0	40	ACAB	in-vitro
Cn1ncc2c1CCC[C@H]2N	20282828	QDECMLXPLVRYBO-SSDOTTSWSA-N	151.213	0.756	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=O)c1ccnn1C	28576853	RGGFIROVNXINIF-SSDOTTSWSA-N	181.239	0.948	0	40	ACAB	
O=C(O)C12C3C4C1C1C2C3C41F	33803038	FYGVUKWGPSBFGD-UHFFFAOYSA-N	166.151	0.531	0	40	ACAB	
COc1cccn(CCCN)c1=O	36222741	LHSRAKSVSYMJGK-UHFFFAOYSA-N	182.223	0.206	0	40	ACAB	
C[C@H]1CCCN(C(=O)CNC2CC2)C1	37395019	JWAHFKFNUBZZFG-VIFPVBQESA-N	196.294	0.997	0	40	ACAB	
Cc1ccc(CNCCN)o1	37712314	AVEVEXXDWZAMCI-UHFFFAOYSA-N	154.213	0.636	0	40	ACAB	
Nc1cccc(C=O)n1	39050598	PXYOOBSFOBZSBX-UHFFFAOYSA-N	122.127	0.476	0	40	ACAB	in-vitro
N[C@H]1CCN(C(=O)c2ccccc2)C1	39126424	GOCPFGTXVLZUDQ-JTQLQIEISA-N	190.246	0.860	0	40	ACAB	in-vitro
Oc1nnnn1C1CCCC1	39207476	VNBVBEOJANBJLD-UHFFFAOYSA-N	154.173	0.494	0	40	ACAB	
CCCCNC(=O)c1ncc[nH]1	39220093	XKHYTCKJKPIJQC-UHFFFAOYSA-N	167.212	0.940	0	40	ACAB	
CCN(CCO)[C@H]1CCCNC1	42783273	YWXIXWKXEBPODB-VIFPVBQESA-N	172.272	0.053	0	40	ACAB	
CS[C@H](C)C(=N)N	43516624	CUKZKDIALWRXTR-GSVOUGTGSA-N	118.205	0.674	0	40	ACAB	
C[C@H](N)c1nc2ccncc2[nH]1	45820792	LELHMZWBGIPGMK-YFKPBYRVSA-N	162.196	0.978	0	40	ACAB	
CCOCCN1CCNC[C@@H]1C	54372578	JVTFIDMHJVTPQF-VIFPVBQESA-N	172.272	0.317	0	40	ACAB	
CCN(CC)c1ncnc(OC)c1N	59376675	CAGLPPNDJPECBQ-UHFFFAOYSA-N	196.254	0.914	0	40	ACAB	
CCN1CCCN[C@@H](C)C1	62566268	LGNIAGRSQCMQNR-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
O=C1Nc2ccccc2[C@H]2CNC[C@@H]12	66354622	SVVRUBYEHXZLPQ-RKDXNWHRSA-N	188.230	0.942	0	40	ACAB	
O=C(O)[C@H]1C[C@]12CCCOC2	70535893	FGXIPZDQLVSHRH-SVRRBLITSA-N	156.181	0.888	0	40	ACAB	
Cc1oncc1CN1CCCNCC1	72226828	ZCAYUZXHAXZYDX-UHFFFAOYSA-N	195.266	0.778	0	40	ACAB	
CO[C@H]1CCCN(CCN)C1	79391980	YLFKHSSCRULOOM-QMMMGPOBSA-N	158.245	0.056	0	40	ACAB	
O=C(O)[C@@H]1CCN2CCC[C@@H]2C1	82401441	LJQAFSIKGCGMLS-HTQZYQBOSA-N	169.224	0.945	0	40	ACAB	
COC(=O)CC1(N)CC1	85210230	ULMBPGYSCZOWNE-UHFFFAOYSA-N	129.159	0.041	0	40	ACAB	in-vitro
O=Cc1cn(C2CCOCC2)nn1	85271627	IEUFPKAJMKRLSP-UHFFFAOYSA-N	181.195	0.442	0	40	ACAB	
C[C@@]1(O)CN2CCC1CC2	95080261	IEWKLMGEIQEKBG-MRVPVSSYSA-N	141.214	0.463	0	40	ACAB	
Cc1cn2cnc(C(=O)O)c2c(=O)[nH]1	96516401	LGIVJBYNJYYSHX-UHFFFAOYSA-N	193.162	0.029	0	40	ACAB	
COC(=O)[C@H]1CC(C)(C)CN1	108366767	PAZXLLAOBQGLGF-ZCFIWIBFSA-N	157.213	0.548	0	40	ACAB	
C[C@@H]1OCC[C@]12CCN2	133362492	FYULGUHJGHTGEC-NKWVEPMBSA-N	127.187	0.527	0	40	ACAB	
CC1(C)CC[C@H](CNN)O1	166054953	SSLKMIDLLAOYTF-ZCFIWIBFSA-N	144.218	0.407	0	40	ACAB	
CCS(=O)(=O)[C@H]1CCCC(=O)N1	217754187	IHWQVXCQMNWHHE-ZETCQYMHSA-N	191.252	0.047	0	40	ACAB	
Cn1c(=O)ccc2ccc(N)nc21	238524708	YFOBNTOXXZZBGR-UHFFFAOYSA-N	175.191	0.516	0	40	ACAB	
OC[C@H]1CC[C@@H]1F	257866663	XCAGMHUWUXSOLM-UHNVWZDZSA-N	104.124	0.727	0	40	ACAB	
C[C@@H]1C[C@@H](C)OC(CO)O1	393325	JDXMZSMWSDZIFX-PHDIDXHHSA-N	146.186	0.519	0	40	ACAB	
CN(NC(N)=S)c1ccccc1	1398712	KFRXCYIHFXWBBF-UHFFFAOYSA-N	181.264	0.871	0	40	ACAB	
COC(=O)[C@@]1(C)CC[C@H](C)C(=O)O1	1681478	NHAQTKQIRLGWEQ-IMTBSYHQSA-N	186.207	0.891	0	40	ACAB	
CCOc1ccc(NC(=O)CN)cc1	1847904	LQJARUQXWJSDFL-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	in-vitro
N[C@@]12CC[C@@H](CC1=O)C2	1854907	HTTYNQOAZQAZJT-CAHLUQPWSA-N	125.171	0.457	0	40	ACAB	
CCCCCNS(C)(=O)=O	3165204	PEHUFDHZTCZVRY-UHFFFAOYSA-N	165.258	0.726	0	40	ACAB	
O=C1O[C@](O)(c2ccccc2)C=C1O	5604297	OVLHDKVRFKOHPW-JTQLQIEISA-N	192.170	0.830	0	40	ACAB	
NS(=O)(=O)c1c[nH]ccc1=S	5630743	ZVITWKPUEIOZGX-UHFFFAOYSA-N	190.249	0.392	0	40	ACAB	
Cc1n[nH]c(CCC(=O)O)n1	19093607	VZTGISIKQXYKIJ-UHFFFAOYSA-N	155.157	0.130	0	40	ACAB	
CCCNC(=O)[C@H]1CCCNC1	19410755	AGGOHJGXWYGROI-QMMMGPOBSA-N	170.256	0.512	0	40	ACAB	in-vitro
NC(=S)Cc1nccs1	20217453	MTZYMXAMCTVAOX-UHFFFAOYSA-N	158.251	0.972	0	40	ACAB	
O=C1N=C(O)[C@@]2(CN3CCC2CC3)N1	20442072	IKRSGHMLOHITNH-VIFPVBQESA-N	195.222	0.131	0	40	ACAB	in-vitro
CN1CCCN=C1SCC(=O)O	22634365	JNSYPYVKKCRVJY-UHFFFAOYSA-N	188.252	0.496	0	40	ACAB	
CC[C@H](C)N(CC(=O)O)N=O	31637741	WPUMDUGCRGZEOQ-YFKPBYRVSA-N	160.173	0.853	0	40	ACAB	
O=C(NCC1CC1)[C@H]1CCCO1	32776924	AVXOYKJIZFVYRX-MRVPVSSYSA-N	169.224	0.692	0	40	ACAB	
NS(=O)(=O)c1cccc2c1NCC2	34276456	HLLIZWSHMLSVLJ-UHFFFAOYSA-N	198.247	0.302	0	40	ACAB	in-vitro
C[C@@H]1CNC(=O)[C@@H]1C	39476579	IAXUBUNOIDLOLR-RFZPGFLSSA-N	113.160	0.388	0	40	ACAB	
NCc1cc2n(n1)CCCO2	45930314	MGMWFYWOSLWJMW-UHFFFAOYSA-N	153.185	0.124	0	40	ACAB	
CN(C)C(=O)CCC1CCNCC1	50940481	LLCZDROFHLRQJD-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	
OCc1cnnn1-c1ccc(F)cc1	62238712	JNLZLAJTDPIYAJ-UHFFFAOYSA-N	193.181	0.899	0	40	ACAB	
CNc1cc(C)nc([C@@H]2CCNC2)n1	72187597	DPPIXEWIRDMFHZ-MRVPVSSYSA-N	192.266	0.904	0	40	ACAB	
Oc1ccnc2[nH]cnc12	72231352	WFJKUHVPYOQFFQ-UHFFFAOYSA-N	135.126	0.664	0	40	ACAB	
CC(C)N(CCN)C[C@@H]1CCN(C)C1	79406262	NZMVZILCHICEJI-LLVKDONJSA-N	199.342	0.607	0	40	ACAB	
CNCc1nccnc1SC	79438431	VEYXUNNUDIILKZ-UHFFFAOYSA-N	169.253	0.918	0	40	ACAB	
COc1cc(-c2nnn[nH]2)ccc1N	82530388	ILSYIUFTDAUKSO-UHFFFAOYSA-N	191.194	0.458	0	40	ACAB	
CC[C@@H](O)C1COC1	82835649	HACRLPBEGSHDAA-ZCFIWIBFSA-N	116.160	0.404	0	40	ACAB	
C[C@@H]1CNC[C@@]1(C(=O)O)C(F)(F)F	83332796	IQNGTZBOOIJWQE-INEUFUBQSA-N	197.156	0.859	0	40	ACAB	
CCN1CCC[C@@H](C(=O)O)C1=O	83963465	XSYCCYFJDPRSLC-ZCFIWIBFSA-N	171.196	0.330	0	40	ACAB	
CCOC(=O)c1nc([C@@H](C)N)n[nH]1	85443486	HWLKMZIIBQRNQM-SCSAIBSYSA-N	184.199	0.001	0	40	ACAB	
C=CC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1	96054545	RRAADVDXBUHWEA-DJLDLDEBSA-N	181.235	0.402	0	40	ACAB	
O=C(O)[C@]1(C2CC2)CCCN1	96509607	XNFHHGCNPHOQGW-MRVPVSSYSA-N	155.197	0.603	0	40	ACAB	
CCOC(=O)CN1N=C(C)CC1=O	108464210	AORQAQWNIWSOSG-UHFFFAOYSA-N	184.195	0.158	0	40	ACAB	
N[C@@H]1COC[C@H]1Nc1ccccc1F	218678526	FBWKXDJJDKDRDQ-PSASIEDQSA-N	196.225	0.964	0	40	ACAB	
Nc1nc(N)c2cccnc2n1	330522	LYXZTYXDCZQKSS-UHFFFAOYSA-N	161.168	0.189	0	40	ACAB	
CC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2	1371931	SWXUBSGSRROERZ-IUCAKERBSA-N	182.267	0.796	0	40	ACAB	
CC(=O)NC1CCC(NC(C)=O)CC1	1592637	TVILGUBKPIUIFC-UHFFFAOYSA-N	198.266	0.570	0	40	ACAB	
COc1cccc(NNC(N)=S)c1	3163062	ZYVOLIRRGOVEAD-UHFFFAOYSA-N	197.263	0.855	0	40	ACAB	
CCN(CC)C(=O)c1cc[n+](C)cc1	4769116	MSIUCAMWYYIONJ-UHFFFAOYSA-N	193.270	0.993	0	40	ACAB	
Cn1ccc(=O)[nH]c1=S	6072409	NHYBHTWIHXJICP-UHFFFAOYSA-N	142.183	0.443	0	40	ACAB	
O=S(=O)(O)c1ccccc1CO	6095332	PUVZCXOXLTYJCV-UHFFFAOYSA-N	188.204	0.426	0	40	ACAB	
Cn1nnnc1NCc1ccsc1	7602228	NNLSYQRFNDQIBJ-UHFFFAOYSA-N	195.251	0.884	0	40	ACAB	
Cc1cc(C)n2c(N)nnc2c1	8616244	QFOUSMNQTZIUTC-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
COc1ccc(F)c[n+]1[O-]	8698154	HSLHREAVCQQICS-UHFFFAOYSA-N	143.117	0.468	0	40	ACAB	
c1coc([C@@H]2COCCN2)c1	11803290	ZWKYZQSUEWJTLX-ZETCQYMHSA-N	153.181	0.941	0	40	ACAB	in-vitro
CN(C)C(=O)[C@@H]1CCCCN1	19411635	NUYUOVYMORENER-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	
O=C(O)c1c[nH]c2ccncc2c1=O	20028419	XWHYSVFRPYIDHP-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	biogenic,in-vitro
O=C(O)COc1ccc(Cl)nn1	33943256	QPKJFOGPKCJHME-UHFFFAOYSA-N	188.570	0.593	0	40	ACAB	
Nc1cccc2c1NC(=O)C2	33946416	RKPBTSNUXKVZPG-UHFFFAOYSA-N	148.165	0.763	0	40	ACAB	
O=C(O)[C@@H]1CCn2ccnc2C1	34413240	MHUCACBKXQMSGS-ZCFIWIBFSA-N	166.180	0.530	0	40	ACAB	in-vitro
C[C@@H](CO)NCc1ccncc1	35603588	TVGRKOKDINTLRD-QMMMGPOBSA-N	166.224	0.552	0	40	ACAB	
COc1ccc2c(c1)CC(=O)NC2=O	36244053	KAVCBBBSOBGCLE-UHFFFAOYSA-N	191.186	0.508	0	40	ACAB	
CCC[C@@H](N)C(=O)N(C)C	36872969	VIOINTFUWBVKND-ZCFIWIBFSA-N	144.218	0.202	0	40	ACAB	
Cn1cc([C@@H]2C[C@@H]2C(=O)O)cn1	37381142	BLAROOKLCXZXMV-BQBZGAKWSA-N	166.180	0.608	0	40	ACAB	
CN(C)c1cncc(N)c1	39051635	OAEKXZSUBYTKEP-UHFFFAOYSA-N	137.186	0.730	0	40	ACAB	in-vitro
COc1cc(CC(N)=O)cc(OC)c1	39216186	GMSVYOYGGWZFNT-UHFFFAOYSA-N	195.218	0.732	0	40	ACAB	
Cc1[nH]c2[nH]c(=O)[nH]c(=O)c2c1C	39244317	BSMJTTPBFFSGNU-UHFFFAOYSA-N	179.179	0.161	0	40	ACAB	
C[C@H](O)CCCS(C)(=O)=O	43656786	GYSCCBYERWUWOK-LURJTMIESA-N	166.242	0.192	0	40	ACAB	
CC(C)NC(=O)c1ccc(NN)nc1	51095435	XATZLBUQBUARSW-UHFFFAOYSA-N	194.238	0.505	0	40	ACAB	
CC(C)[C@@H]1C[C@H](CO)OC1=O	52514030	SOXOWUYKYNZELJ-RQJHMYQMSA-N	158.197	0.566	0	40	ACAB	
CNCc1c[nH]cn1	54762812	VYAFJWHVHCBQBJ-UHFFFAOYSA-N	111.148	0.129	0	40	ACAB	
Cn1c2ccccc2n2c(=O)[nH]nc12	57467202	GAVPCDTYCNIDTE-UHFFFAOYSA-N	188.190	0.514	0	40	ACAB	
C[C@@H](C(=O)O)[C@H](C)S(C)(=O)=O	75570022	XNHVFICHJQJJBO-UHNVWZDZSA-N	180.225	0.140	0	40	ACAB	in-vitro
CN1CCC[C@H](OCCN)C1	79390735	GABZQTXLQXFEEZ-QMMMGPOBSA-N	158.245	0.056	0	40	ACAB	
O=C(O)c1cnc(Cl)[nH]1	81112905	KWLYGBOXKJWYMU-UHFFFAOYSA-N	146.533	0.761	0	40	ACAB	
Cn1cc(C=O)c(Br)n1	82391148	GYAGWKKUUUQICS-UHFFFAOYSA-N	189.012	0.995	0	40	ACAB	in-vitro
Cn1nccc1[C@H]1CNCCCO1	82874247	ZCLUCTWDLZHCIA-SECBINFHSA-N	181.239	0.471	0	40	ACAB	
CC1CC(CN)([C@@H](O)[C@H]2CCCO2)C1	85396333	USEFCKNFQHPEQM-WIFZPCQCSA-N	199.294	0.901	0	40	ACAB	
C=CC(=O)NCCc1cnn(C)c1	87765320	OGUZKJIRSCNCPM-UHFFFAOYSA-N	179.223	0.265	0	40	ACAB	
COC(=O)c1cnc(N)c(F)c1	95762508	FQBYGMXZQQGSNC-UHFFFAOYSA-N	170.143	0.590	0	40	ACAB	
CCO[C@@H]1C[C@H](N)C12CCOCC2	95883572	JUKJNEUBOWFVOM-DTWKUNHWSA-N	185.267	0.919	0	40	ACAB	in-vitro
CC[C@@H]([C@@H](O)C1CC1)S(C)(=O)=O	96519526	OFBCIXKKEMSHRX-YUMQZZPRSA-N	192.280	0.581	0	40	ACAB	
CCn1ncc(C(=O)O)c1C(=O)O	144235670	WUMKCPYCNFGACW-UHFFFAOYSA-N	184.151	0.299	0	40	ACAB	
COC(=O)C12C3C4C1C1C2C3C41F	169658249	SITDWAAQDWEIQW-UHFFFAOYSA-N	180.178	0.619	0	40	ACAB	
C[C@@H]1COc2c(CO)cnn2C1	217693272	MFZBLSNMENHBCL-LURJTMIESA-N	168.196	0.404	0	40	ACAB	
NC[C@H]1CC[C@@H](O)CS1	225801029	MHJKLOXMLJDSQG-PHDIDXHHSA-N	147.243	0.202	0	40	ACAB	
Cc1cnn(Cc2nncn2C)c1	1775986155	XXLVRFYYXWCBPR-UHFFFAOYSA-N	177.211	0.368	0	40	ACAB	
N[C@@H](C(=O)O)[C@@H](O)c1ccc(F)cc1	1615739	YSNNRQFRXBIYIZ-SFYZADRCSA-N	199.181	0.271	0	40	ACAB	in-vitro
Cn1cc([C@@H]2CCCN2)cn1	12398243	VRQSNISBSWLYIN-QMMMGPOBSA-N	151.213	0.845	0	40	ACAB	in-vitro
O=C(O)c1cn2occc2n1	16124660	YTZBOHHWLAORTL-UHFFFAOYSA-N	152.109	0.626	0	40	ACAB	
C=CC(=O)N(C(C)=O)C(C)=O	16125050	LOYFXJIIIRXOSE-UHFFFAOYSA-N	155.153	0.094	0	40	ACAB	
Cc1cc(C)n(-c2nnc(C)[nH]2)n1	18077152	JNNKHLRQMIUAPS-UHFFFAOYSA-N	177.211	0.916	0	40	ACAB	
O[C@@H]1CCCC[C@H]1N1CCNCC1	19735692	FQHUZPOZJAVZIW-NXEZZACHSA-N	184.283	0.195	0	40	ACAB	in-vitro
Nc1noc(-c2cnccn2)n1	20357602	WSKGJYHBULLFOF-UHFFFAOYSA-N	163.140	0.109	0	40	ACAB	
Cc1nc(CCN)cn1C	20439107	NMQWLKHTPPDRDT-UHFFFAOYSA-N	139.202	0.230	0	40	ACAB	
CC(=O)NC1CCN(C(C)C)CC1	20468924	HQEOYQPFHOXFOU-UHFFFAOYSA-N	184.283	0.995	0	40	ACAB	
O=C1Nc2ccccc2N2C(=O)C[C@H]12	20533735	KQDBFSGEEIDNOV-MRVPVSSYSA-N	188.186	0.744	0	40	ACAB	
Cc1cccnc1[C@@H](O)C(=O)O	21985045	ASUAHMTWEIFRSY-SSDOTTSWSA-N	167.164	0.508	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@H]2COCC[C@H]21	23929643	ASUKEWRBGZOLAH-SRQIZXRXSA-N	142.154	0.354	0	40	ACAB	
NC(=O)c1cn2cc(N)ccc2n1	36226515	HPURPULIMVFPPU-UHFFFAOYSA-N	176.179	0.015	0	40	ACAB	
NC1(c2ncon2)CCCC1	36761945	SPGBVLNKECJTKQ-UHFFFAOYSA-N	153.185	0.798	0	40	ACAB	
CN(C)[C@H](C(=O)O)c1cnn(C)c1	37357503	NKPPQXINFWDOLG-ZETCQYMHSA-N	183.211	0.107	0	40	ACAB	biogenic
CNCC[C@H]1CCCO1	38097262	KHXLJWOBDMGMCQ-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	in-vitro
N[C@H](CO)c1ccc(O)cc1	38124679	WKMNUYYJVXICFJ-MRVPVSSYSA-N	153.181	0.384	0	40	ACAB	
CC(=O)N1CCC[C@@H](CC(=O)O)C1	39038911	UHQRCEZHYXCOPY-QMMMGPOBSA-N	185.223	0.720	0	40	ACAB	
CCCN1Cc2nc(N)ncc2C1=O	46088062	PJWBELMECDRFNB-UHFFFAOYSA-N	192.222	0.425	0	40	ACAB	
Cn1cc(CN2CCC(O)CC2)cn1	49856480	LAUGHTLUCZUFMQ-UHFFFAOYSA-N	195.266	0.377	0	40	ACAB	
CNCc1ccc(-n2ccnc2)nc1	51490103	YCAPSPVMFGFGSZ-UHFFFAOYSA-N	188.234	0.987	0	40	ACAB	
COC(=O)[C@H]1CCc2nnc(CF)n21	62709422	GYNDJCZQMUENHJ-RXMQYKEDSA-N	199.185	0.408	0	40	ACAB	
O=c1[nH]c2c(F)cc(F)cc2c(=O)o1	62821911	GEFQBRLQOQNPJF-UHFFFAOYSA-N	199.112	0.760	0	40	ACAB	
CC(=O)N(C)C[C@H]1CCNC1	66351355	QHEUECDMVWITEU-QMMMGPOBSA-N	156.229	0.074	0	40	ACAB	
C1CC1c1noc(C2CNC2)n1	70635305	NLDFDJOBRPOQHK-UHFFFAOYSA-N	165.196	0.634	0	40	ACAB	
CN1CCC[C@@H]1c1nncn1C	72381249	OEWAAGZKMPNPEP-SSDOTTSWSA-N	166.228	0.582	0	40	ACAB	
N[C@@H]1CCC[C@H](C(=O)O)CC1	83269064	SJWKSOCGIQNLPW-NKWVEPMBSA-N	157.213	0.979	0	40	ACAB	
CCn1cc(N)c(C(=O)N(C)C)n1	83745515	FUROZCHGLGPXLY-UHFFFAOYSA-N	182.227	0.187	0	40	ACAB	
Nc1ccnn(C2CCOCC2)c1=O	95097630	WSSVGDVJNDKSDX-UHFFFAOYSA-N	195.222	0.177	0	40	ACAB	
CCN1CCC[C@H](n2cc(N)nn2)C1	95097699	ORKOWPGIWGXTPL-QMMMGPOBSA-N	195.270	0.517	0	40	ACAB	
COC(=O)c1c[nH]c(C)cc1=O	95830576	LKLPQVOWGSNOMI-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
CNC(=O)c1ccc2cnncc2c1	148458594	YNYJGTQVWWPLSM-UHFFFAOYSA-N	187.202	0.989	0	40	ACAB	
O=C1NCCCC12CC2	211624458	GSTXGJILPVWAEE-UHFFFAOYSA-N	125.171	0.677	0	40	ACAB	
Nc1ncncc1NCC1CC1	256052461	NKXXVBBSABCLBF-UHFFFAOYSA-N	164.212	0.881	0	40	ACAB	
CC[C@H]1NCCC[C@]12CCC(=O)N2	306142452	WZMNYJRQWLYQRL-SCZZXKLOSA-N	182.267	0.797	0	40	ACAB	
CCCOCc1cc(N)n(C)n1	408715899	GMLLHGABRVFMBX-UHFFFAOYSA-N	169.228	0.929	0	40	ACAB	
O=C1NC(=O)C2(CCCCC2)C(=O)N1	2041381	NBLIVIWUPTWDMD-UHFFFAOYSA-N	196.206	0.303	0	40	ACAB	
Nc1cccc(-n2nnnc2S)c1	2583816	RGALEZGQSYLWSN-UHFFFAOYSA-N	193.235	0.533	0	40	ACAB	
CC1(C)CC(=O)N[C@]1(C)O	3897384	LULKZZADSWJRGB-SSDOTTSWSA-N	143.186	0.241	0	40	ACAB	
N#[N+]c1nc2c(N)ncnc2[nH]1	4522716	FWEJUMQWQBZYLH-UHFFFAOYSA-O	162.136	0.420	0	40	ACAB	
C[C@@H](COCCCO)OCCCO	6020867	XRKXPUGWOSTWHB-VIFPVBQESA-N	192.255	0.173	0	40	ACAB	
C1CO[C@H](CC2CC2)CN1	18855559	IQCFSGDJEXIASE-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	
OC[C@@H]1CC[C@H](O)C1	34206593	ZBAXTIFHKIGLEJ-RITPCOANSA-N	116.160	0.140	0	40	ACAB	in-vitro
Cc1cc(N)c(O)c(C(=O)O)c1	39248563	HTXLCLCKNKNHEC-UHFFFAOYSA-N	167.164	0.981	0	40	ACAB	
CSC(C)(C)[C@H](N)CO	40556278	FAWLFILOHCNVCQ-RXMQYKEDSA-N	149.259	0.448	0	40	ACAB	
COC(=O)[C@@]1(N)C[C@@H]1C(F)(F)F	43642236	YCXQXNNGBFIGHN-WVZVXSGGSA-N	183.129	0.439	0	40	ACAB	
NC(=S)C1(N)CCCC1	68577639	JQMJLBHRSIEGIH-UHFFFAOYSA-N	144.243	0.544	0	40	ACAB	
CCOCC[C@H](NC(C)=O)C(=O)O	69947521	BDLCJMBRVCXPAZ-ZETCQYMHSA-N	189.211	0.002	0	40	ACAB	
C[C@H]1CC[C@@](N)(CO)C1	70645231	BQLOTSKFDCQLRE-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	
CCN1CCc2ncnc(N)c2C1	72221042	HXYHWZQDIYOBJP-UHFFFAOYSA-N	178.239	0.437	0	40	ACAB	
Cc1scnc1CN	82411207	AOHGZJDGRPUQBG-UHFFFAOYSA-N	128.200	0.910	0	40	ACAB	
O=C(O)[C@H]1CCCn2ncnc21	82754622	FNWQSLWLHZDZQT-YFKPBYRVSA-N	167.168	0.240	0	40	ACAB	
COc1cccnc1[C@@H](O)CN	83270709	DFULQECNEMIRMW-LURJTMIESA-N	168.196	0.082	0	40	ACAB	
CCN1CCC[C@@]2(C[C@H](N)CCO2)C1	96510424	JPYMEQHASPOPAV-GHMZBOCLSA-N	198.310	0.979	0	40	ACAB	
O=C1O[C@H]2CC=C[C@H]1C2	102940757	LEPIIFKETJFCNZ-WDSKDSINSA-N	124.139	0.878	0	40	ACAB	
O=S1(=O)NC=Cc2ccccc21	113635882	GHNLJDPNIAIWOQ-UHFFFAOYSA-N	181.216	0.949	0	40	ACAB	
N=C(N)[C@H](O)c1ccc(O)cc1	138019607	RJOSMXNZXPSHBI-SSDOTTSWSA-N	166.180	0.362	0	40	ACAB	
Cn1c(=O)[nH]c2ccc(F)cc2c1=O	164336929	GTCZWIYMHZSQAX-UHFFFAOYSA-N	194.165	0.366	0	40	ACAB	
CCCOCc1c(CN)cnn1C	408715276	ALBRMAOASZTFLT-UHFFFAOYSA-N	183.255	0.805	0	40	ACAB	
O=C1CCC[C@H]1NC(=O)C(F)(F)F	1614218	YGPMJMUHCRQNQP-SCSAIBSYSA-N	195.140	0.787	0	40	ACAB	
CCN(CC)C(=O)[C@@H](C)OC(C)=O	1698680	DQFWBYLPCJECDU-SSDOTTSWSA-N	187.239	0.806	0	40	ACAB	
CN(C)C=C[N+](=O)[O-]	12370856	JKOVQYWMFZTKMX-UHFFFAOYSA-N	116.120	0.296	0	40	ACAB	
NC(=S)N1CCSCC1	20257212	NQJOIDMZFJQNNK-UHFFFAOYSA-N	162.283	0.279	0	40	ACAB	in-vitro
Oc1nnnc2cccnc12	20981650	BPWKCMCCJSAUDE-UHFFFAOYSA-N	148.125	0.125	0	40	ACAB	
CN(C)c1nc(N)cs1	26444129	YGNAWCMPWLXVSX-UHFFFAOYSA-N	143.215	0.791	0	40	ACAB	
COC(=O)[C@@H](C)[C@H]1CCCCN1	34153570	GCGKGAUQXYNRQR-JGVFFNPUSA-N	171.240	0.938	0	40	ACAB	
CO[C@H]1CS[C@H](CO)O1	39089105	LHBJRSXVTINARH-RFZPGFLSSA-N	150.199	0.041	0	40	ACAB	in-vitro
O=C(O)c1ccc2c(n1)CCNC2	40433810	ZRKPKRAJCNHPHO-UHFFFAOYSA-N	178.191	0.426	0	40	ACAB	in-vitro
CNc1ccc(CN)cn1	40538696	XMQLVFOEFIDQCB-UHFFFAOYSA-N	137.186	0.582	0	40	ACAB	
OCc1cccnc1-n1cccn1	40879430	WTDVIGWBYBVIKL-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	in-vitro
O=c1[nH]c2nccc(Cl)c2[nH]1	42750712	GNRJLARTHJVKGL-UHFFFAOYSA-N	169.571	0.905	0	40	ACAB	
Cn1nnnc1SC[C@@H]1CCCN1	43497213	UXBYCOFCJQJPEK-LURJTMIESA-N	199.283	0.054	0	40	ACAB	
COCC(=O)C1CCOCC1	43504991	YUPGISRNEYYNMT-UHFFFAOYSA-N	158.197	0.629	0	40	ACAB	in-vitro
C1C[C@H](N2CCSCC2)CN1	51783445	GIWNFPVLTSATQD-QMMMGPOBSA-N	172.297	0.397	0	40	ACAB	
O[C@@]1(C(F)(F)F)CCCNC1	57218887	SCISXSIATSHKKJ-YFKPBYRVSA-N	169.146	0.663	0	40	ACAB	
COc1ccc(O)c(C(C)=O)n1	66327877	WZXMHLFLZSKEGK-UHFFFAOYSA-N	167.164	0.998	0	40	ACAB	
Nc1nccc([C@H]2CCNC2)n1	72344474	GTXVVUOOEODRKX-LURJTMIESA-N	164.212	0.136	0	40	ACAB	
O=C(O)c1[nH]nc2c1CCOC2	82402242	ARFBZTZJKCOQHK-UHFFFAOYSA-N	168.152	0.181	0	40	ACAB	
O=C(O)[C@@H]1NCCc2occc21	82402742	IWSCAMUFDQSURA-SSDOTTSWSA-N	167.164	0.551	0	40	ACAB	
CN1CCC2(CCCN2)CC1	82406863	VUBIQWFPHPCIDO-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	in-vitro
C[C@@]1(c2nccs2)NC(=O)NC1=O	83143604	GFMRGUGYHJTZRI-SSDOTTSWSA-N	197.219	0.198	0	40	ACAB	
CC1(C)NCCC[C@H]1O	84237453	PWZKQGVBJJCKDU-ZCFIWIBFSA-N	129.203	0.509	0	40	ACAB	
O=C(O)[C@@H]1CNCC(F)(F)C1	84249118	WYXRBEZTQNOEHT-BYPYZUCNSA-N	165.139	0.316	0	40	ACAB	in-vitro
Nc1cncnc1NCC1CC1	86919015	HKFLDHQZNOLXDS-UHFFFAOYSA-N	164.212	0.881	0	40	ACAB	
OC1(C(F)F)CCOCC1	87686830	GUAWCBYFFLBLHY-UHFFFAOYSA-N	152.140	0.793	0	40	ACAB	in-vitro
CC1(C)CC[C@]2(C1)NC(=O)NC2=O	87772465	SGFMDFIYIRTHNG-SECBINFHSA-N	182.223	0.775	0	40	ACAB	in-vitro
NCc1ccnc(OC2CCC2)n1	98214034	QSUHJJZBTPJHOG-UHFFFAOYSA-N	179.223	0.867	0	40	ACAB	
OCC12C3[C@@H]4C5CC([C@H]41)[C@@H]2[C@@H]53	101043655	YRPDBVIWODXMKW-ZWVHAPDCSA-N	148.205	0.737	0	40	ACAB	
CCOC(=O)C(=O)C1CCC1	114745274	DLOVMSMGNBGMLS-UHFFFAOYSA-N	156.181	0.919	0	40	ACAB	
O[C@H]1COC2(CC2)C1	118169394	GEAKSOHRNZXSDG-RXMQYKEDSA-N	114.144	0.300	0	40	ACAB	
O=C1CC[C@@H]1F	215774549	ZUKLTDVOKPCAIE-VKHMYHEASA-N	88.081	0.687	0	40	ACAB	
COC(=O)C[C@H]1CCNC(=O)CC1	217778364	VBFVCTKOTYNIBE-SSDOTTSWSA-N	185.223	0.466	0	40	ACAB	
CCn1ncc2c1C[C@H](CN)CC2	219562532	HFYGYJXMFKTVPO-MRVPVSSYSA-N	179.267	0.967	0	40	ACAB	
CCCCNC(=O)N/C=C/C(=O)O	222693529	NVSJAYFCRWUGLX-GQCTYLIASA-N	186.211	0.684	0	40	ACAB	
CCOC1CC(NN)C1	230444295	QSNOVFKYDUZEOS-UHFFFAOYSA-N	130.191	0.017	0	40	ACAB	
OCCCCCCn1ccnn1	308084515	MKLKVRBLQFXYPA-UHFFFAOYSA-N	169.228	0.831	0	40	ACAB	
Cc1cccnc1N[N+](=O)[O-]	53412	KZVCMWYVURNVOQ-UHFFFAOYSA-N	153.141	0.994	0	40	ACAB	
O=C(O)c1c[nH]cc1C(=O)O	1618071	JFVDNCRMBALUKH-UHFFFAOYSA-N	155.109	0.411	0	40	ACAB	in-vitro
C=CS(=O)(=O)CCN(C)C	1737025	SGPOFLCTPJPLAU-UHFFFAOYSA-N	163.242	0.106	0	40	ACAB	
CCO[C@@H]1C=CC(=O)O1	5316521	NOZLVOMKFMVAKH-LURJTMIESA-N	128.127	0.462	0	40	ACAB	
Nc1ccc(S(N)(=O)=O)cc1F	6925827	HVFBADWBKHAPKV-UHFFFAOYSA-N	190.199	0.055	0	40	ACAB	in-vivo
O=c1cc(O)[nH]c2c(O)cccc12	14684910	LXBDEBBMABEMNY-UHFFFAOYSA-N	177.159	0.939	0	40	ACAB	
NCCC[C@H]1CCS(=O)(=O)C1	20269137	QAEDEVYVASDGTH-ZETCQYMHSA-N	177.269	0.160	0	40	ACAB	
O=C1C[C@H]2CC[C@@H](C(=O)O)[C@@H]12	33358828	YVUNGMRDHUNPJE-XAHCXIQSSA-N	154.165	0.686	0	40	ACAB	
C[C@H](OCc1ccccc1)[C@@H](N)CO	35973419	GFXVOWGFPSJLNW-ONGXEEELSA-N	195.262	0.911	0	40	ACAB	
CO[C@@H]1CCCC[C@H]1NCC(=O)O	37251111	KDJGKZQHINAHKY-HTQZYQBOSA-N	187.239	0.618	0	40	ACAB	
NC[C@@H](O)c1ccc2c(c1)CCO2	37415427	WYYIHCZPZVOGMY-SECBINFHSA-N	179.219	0.614	0	40	ACAB	
CC[C@@H](C)[C@H](C)NN	37745359	VMRUYIGRRYOIOC-RITPCOANSA-N	116.208	0.884	0	40	ACAB	
COc1ccc(-n2cn[nH]c2=O)cc1	39423464	ZQSJFWVTTZOXQZ-UHFFFAOYSA-N	191.190	0.569	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]2CC[C@@H]1N2	51943488	PZYIEJIXPMWKPS-PRJMDXOYSA-N	169.224	0.690	0	40	ACAB	
O=Cc1ccnc(N2CCCC2)n1	54791029	WTCDIWZJLNIYMU-UHFFFAOYSA-N	177.207	0.889	0	40	ACAB	
Cc1ccsc1[C@H]1NC(=O)NC1=O	60392908	QQIAWYFWXYTOMK-RXMQYKEDSA-N	196.231	0.937	0	40	ACAB	
CCNC(=O)c1ccc(OCC)nn1	61978281	NCMISMDDVZWPTL-UHFFFAOYSA-N	195.222	0.625	0	40	ACAB	
Cc1nc(N)ncc1[C@@H](C)N(C)C	68575353	YKMIQZJTOUTYKE-SSDOTTSWSA-N	180.255	0.990	0	40	ACAB	
CC(=O)[C@@H](C)NC(=O)C(F)(F)F	72206841	TYNZUDVMOUODPB-GSVOUGTGSA-N	183.129	0.642	0	40	ACAB	
CC(C)[C@]1(C(=O)O)CNC(=O)C1	77264257	WIFHVMCJQJLZNM-MRVPVSSYSA-N	171.196	0.233	0	40	ACAB	in-vitro
Oc1ccc([C@@H]2CCNC[C@H]2O)cc1	79036602	CWQAJUGYGJZUFG-WDEREUQCSA-N	193.246	0.830	0	40	ACAB	
C[C@H]1CNC[C@@H]1CN1CCCC1	82560245	LVDSJCPHWJSWPB-VHSXEESVSA-N	168.284	0.938	0	40	ACAB	
CC(C)(C)OC(=O)N1CCNC1	85221731	UROHOOQSDVUQGF-UHFFFAOYSA-N	172.228	0.784	0	40	ACAB	in-vitro
Cc1c2c(N)ncnc2nn1C	85391702	UUOPZLQUCAEAQD-UHFFFAOYSA-N	163.184	0.254	0	40	ACAB	
O=C(O)[C@@]1(C2CCOCC2)CCNC1	86341568	KZTLIZBIQAPHFQ-JTQLQIEISA-N	199.250	0.477	0	40	ACAB	
C[C@@H]1COc2c(C(=O)O)cnn2C1	90397457	ZLWNTPNSLMXJIO-YFKPBYRVSA-N	182.179	0.610	0	40	ACAB	
NC1=N[C@H]2C(=O)CCC[C@@H]2S1	91252901	ZYDADERIVJFAQZ-WDSKDSINSA-N	170.237	0.538	0	40	ACAB	
O=C1C[C@H]([C@H]2CCCNC2)CN1	95883450	NYZXJNMZZDKONC-YUMQZZPRSA-N	168.240	0.122	0	40	ACAB	in-vitro
CN[C@@H]1C[C@]1(C)COC	218694057	HEYYWZKGDYZDTM-RNFRBKRXSA-N	129.203	0.631	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@H]1CC[C@@H]2O	225797359	LBGXVTSSIXTWTH-HLTSFMKQSA-N	169.224	0.378	0	40	ACAB	
CC[C@H]1CN(C)C[C@H]1N	238850473	BUMPPBOTOYSNPL-NKWVEPMBSA-N	128.219	0.285	0	40	ACAB	
CC(C)Oc1cc(CN)nn1C	256050647	FZBYZPNORNOZIC-UHFFFAOYSA-N	169.228	0.666	0	40	ACAB	
CN(C)C(=O)/C=C/[C@H]1CC[C@H](O)C1	606302548	YFIWMUPNIMPKGN-OGSWXMBVSA-N	183.251	0.792	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1CNC1CC1	685936984	GXHLJBGBTPCMJR-IONNQARKSA-N	183.251	0.938	0	40	ACAB	
Nc1nnc(N2CCCC2)s1	1418499	UWZJRWBCNZFSMS-UHFFFAOYSA-N	170.241	0.721	0	40	ACAB	in-vitro
CCOCN1COCN(C)C1=O	1626048	SJTZWHUFNGNJSO-UHFFFAOYSA-N	174.200	0.279	0	40	ACAB	
CC(C)SC[C@@H](N)C(=O)O	1675883	RYSXZQIOOACQRG-RXMQYKEDSA-N	163.242	0.540	0	40	ACAB	
C/C=C(\C(=O)NC(N)=O)C(C)C	1692730	JWLVVNRQYDFQGA-XQRVVYSFSA-N	170.212	0.784	0	40	ACAB	
C[C@H]1[C@H](O)CN1C(C)(C)C	1754573	XIKNVZCYMOPOSS-NKWVEPMBSA-N	143.230	0.850	0	40	ACAB	
CC(C)n1ncc2c(N)ncnc21	1769034	SATDXXCPAMBXAH-UHFFFAOYSA-N	177.211	0.989	0	40	ACAB	
CC(C)OCCCNC(N)=O	2641064	GMEFBWTWUVKRDL-UHFFFAOYSA-N	160.217	0.470	0	40	ACAB	
O=C1NC(=O)[C@H](C2CCCCC2)N1	2661412	XMFKECBJDYLFKU-ZETCQYMHSA-N	182.223	0.775	0	40	ACAB	
CN1CCSC1=N	3865408	YMTRVMXXEIEMLP-UHFFFAOYSA-N	116.189	0.600	0	40	ACAB	
N[C@@H](CCO)c1ccc2c(c1)OCO2	4073036	LRXZDIRVMLNWST-QMMMGPOBSA-N	195.218	0.798	0	40	ACAB	in-vitro
O[C@@H](N1CC1)C(F)(F)F	5425998	LPSOHQGAOKSRTE-GSVOUGTGSA-N	141.092	0.183	0	40	ACAB	
CCC[C@@](C)(N)C(=O)OC	12896000	UCEMIMRGLBPPLW-SSDOTTSWSA-N	145.202	0.677	0	40	ACAB	in-vitro
Cn1nc(N)[nH]c1=S	15022151	VHROJGUDAHQRLS-UHFFFAOYSA-N	130.176	0.060	0	40	ACAB	
NC[C@H]1CN(CC2CC2)CCO1	16083131	JHIBIGFULNGOQF-VIFPVBQESA-N	170.256	0.056	0	40	ACAB	
CCC(C)(C)NN	19170831	VJHLHGFTPAGQSG-UHFFFAOYSA-N	102.181	0.638	0	40	ACAB	
C[C@@H](N)[C@H](O)C(F)(F)F	20281105	PJGFUIQQJUBRHI-GBXIJSLDSA-N	143.108	0.257	0	40	ACAB	in-vitro
CC(C)Sc1nncn1N	33748284	FGNBTHCCYLUEFN-UHFFFAOYSA-N	158.230	0.492	0	40	ACAB	
CC(C)c1ncc(CC(=O)O)c(=O)[nH]1	40162811	WBDAVCGHXILSNU-UHFFFAOYSA-N	196.206	0.520	0	40	ACAB	biogenic
Cc1n[nH]c(C)c1[C@@H](C)NC(N)=O	40165579	VFUKRCHDRSPJGS-SCSAIBSYSA-N	182.227	0.756	0	40	ACAB	
C=CC(=O)N[C@@H]1CCCC[C@@H]1O	52001909	SWQANPYTVJVWHT-SFYZADRCSA-N	169.224	0.592	0	40	ACAB	
O=Cc1ccc(C(=O)NCCO)cc1	59684143	HCDVMSPQYBPRJD-UHFFFAOYSA-N	193.202	0.221	0	40	ACAB	
Cc1ccc(C(=O)O)c[n+]1[O-]	71257426	NKUWMQONYMUDFU-UHFFFAOYSA-N	153.137	0.327	0	40	ACAB	
COC(=O)[C@@H]1CCC[C@@H]1CN	84305660	YIGIXTPUHJVGNC-RNFRBKRXSA-N	157.213	0.534	0	40	ACAB	
COc1cnc(CN)c(OC)c1	95763654	OIVZZCSJABVWIZ-UHFFFAOYSA-N	168.196	0.558	0	40	ACAB	
Cc1ccc(=O)[nH]c1N	95830746	GBMYRRPPACHEER-UHFFFAOYSA-N	124.143	0.266	0	40	ACAB	
NCC1(c2cnccn2)CCOCC1	96865730	MKGYUZFFVKFXIZ-UHFFFAOYSA-N	193.250	0.484	0	40	ACAB	
C1C[C@H]2O[C@@H]1[C@H]1CNC[C@@H]21	96904983	GPLRZNABQAUBOS-KVFPUHGPSA-N	139.198	0.383	0	40	ACAB	
Cn1c(=O)c(O)c(O)c2ccccc21	100031141	BDLJEQMXDNMETQ-UHFFFAOYSA-N	191.186	0.950	0	40	ACAB	in-vivo
O=C(O)CC1C(=O)CCCC1=O	100506936	WPIPJPZTGUKJBA-UHFFFAOYSA-N	170.164	0.399	0	40	ACAB	
C[C@H]1[C@H](C)C[C@H](O)CN1C	102981581	JTTKTZJDDQRYJR-CSMHCCOUSA-N	143.230	0.707	0	40	ACAB	
Cc1ccn2ncc(C=O)c2n1	144176963	DZCCHGVOXAFCPF-UHFFFAOYSA-N	161.164	0.850	0	40	ACAB	
N[C@H]1C[C@@H](c2ccccc2)NC1=O	147167184	YUAIBONXJFEOMP-IUCAKERBSA-N	176.219	0.575	0	40	ACAB	
CCN[C@H]1CCCC[C@H]1N	164893319	QPURWOMXQWVYKL-SFYZADRCSA-N	142.246	0.866	0	40	ACAB	
COC(=O)c1ccncc1CO	225736440	YPUHXPUBXONHIK-UHFFFAOYSA-N	167.164	0.361	0	40	ACAB	
O=C(O)C1=N[C@@H]2N=CN=C(Cl)C2=C1	230469423	XNIDQRZLJHCAFQ-LURJTMIESA-N	197.581	0.457	0	40	ACAB	
Cc1nccnc1N[C@@H]1COC[C@@H]1F	585297346	BDOYGENIGXTDPJ-JGVFFNPUSA-N	197.213	0.934	0	40	ACAB	
Cc1oc(=O)oc1CSC(=N)N	1857533463	ICJVVINBGYDTSP-UHFFFAOYSA-N	188.208	0.668	0	40	ACAB	
CNC(=S)NCc1ccco1	116450	BQCZYDJTDCKDBL-UHFFFAOYSA-N	170.237	0.874	0	40	ACAB	
Cn1nnc(NC(=O)C(C)(C)C)n1	558123	BWEITVYQBUFIMV-UHFFFAOYSA-N	183.215	0.195	0	40	ACAB	
N[C@]1(C(=O)O)CCC[C@@H](C(=O)O)C1	3870509	FOJYRYZUTAPBAJ-SVGQVSJJSA-N	187.195	0.043	0	40	ACAB	in-vitro,metabolite
CCOCCCNC(N)=S	4218618	BPIJXOIMSUEVHX-UHFFFAOYSA-N	162.258	0.246	0	40	ACAB	in-vitro
CC1CCN(C(=S)NN)CC1	4614978	CBOSEEGIGVVVQF-UHFFFAOYSA-N	173.285	0.467	0	40	ACAB	
CC(C)C[C@@](F)(C(N)=O)C(=O)O	5454377	WBQMWXHLPCXDJO-SSDOTTSWSA-N	177.175	0.311	0	40	ACAB	
O=C([C@@H]1CCCO1)N1CCCC1	5897575	NTTUYWIXLINBQW-QMMMGPOBSA-N	169.224	0.788	0	40	ACAB	
Cc1cc(N)cc(S(N)(=O)=O)c1	11736755	GPWUBBOVISAQNM-UHFFFAOYSA-N	186.236	0.225	0	40	ACAB	
O=C(O)c1nc(O)ncc1Cl	11804013	GSUZVEXKOHWUPO-UHFFFAOYSA-N	174.543	0.534	0	40	ACAB	
COC(=O)CSc1ncccn1	14067405	KDMAIASKHFILKO-UHFFFAOYSA-N	184.220	0.742	0	40	ACAB	
O=C1CC[C@H]1N1CCOCC1	15042706	NEHQCHQTFZBRJU-SSDOTTSWSA-N	155.197	0.050	0	40	ACAB	
CCCN(N)CCC	19167541	ZHHHDUSWMATTFE-UHFFFAOYSA-N	116.208	0.982	0	40	ACAB	
CCC(CC)(CN)N1CCOCC1	19431930	VEDYQZVDBFQJDW-UHFFFAOYSA-N	186.299	0.836	0	40	ACAB	in-vitro
Cc1c(C(=O)O)ccc(=O)n1C	26459959	AVXMSFJPZDFXFU-UHFFFAOYSA-N	167.164	0.392	0	40	ACAB	
CC(C)Cc1n[nH]c(C(=O)O)c1N	26545536	LCZNVFNEAVOWDQ-UHFFFAOYSA-N	183.211	0.889	0	40	ACAB	in-vitro
O=C1N[C@H](C(=O)O)c2ccccc21	33961554	GWTFROOJKYYIGZ-ZETCQYMHSA-N	177.159	0.556	0	40	ACAB	
COC(=O)c1ccc(CC(=O)O)cn1	34480502	XWJOLQAIRZCNNT-UHFFFAOYSA-N	195.174	0.495	0	40	ACAB	in-vitro
CCOC(=O)c1cnn(C)c1C	35199133	BUPSXJWSGYSVFL-UHFFFAOYSA-N	168.196	0.905	0	40	ACAB	
O=C1N[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12	36072246	WBZQHVKGKQXWMW-BDVNFPICSA-N	135.166	0.307	0	40	ACAB	
COc1cccc(N)c1C(N)=O	37594007	AQAHTARDEJNYPN-UHFFFAOYSA-N	166.180	0.376	0	40	ACAB	
CCCN[C@@H](CO)c1cnn(C)c1	38123454	CQERIPWYDOPYQH-VIFPVBQESA-N	183.255	0.453	0	40	ACAB	
CC(C)CC(=O)OC1CNC1	42769097	MWJVXASZPFAXNH-UHFFFAOYSA-N	157.213	0.548	0	40	ACAB	
C[C@H]1CNCCN(C2CC2)C1	49661513	KAIJRBAQNQXBMU-QMMMGPOBSA-N	154.257	0.690	0	40	ACAB	in-vitro
O=C(CC1CC1)N1CC[C@H]2CNC[C@H]21	49731428	XXCJOVZQHKIUHL-VHSXEESVSA-N	194.278	0.607	0	40	ACAB	
Nc1ccc(C(=O)N2CCCC2)cn1	50201156	ZTFAOFUUDQBEDE-UHFFFAOYSA-N	191.234	0.900	0	40	ACAB	
CCNC(=O)CN(C)[C@@H](C)C1CC1	58403736	IDXFGCQDUAQUOD-QMMMGPOBSA-N	184.283	0.853	0	40	ACAB	
OCc1cnnn1-c1ccccc1F	62237562	QFSCMNZISZSEDV-UHFFFAOYSA-N	193.181	0.899	0	40	ACAB	
COC(=O)c1nccnc1NC(C)=O	71255908	HTBWRPNYWQZOBA-UHFFFAOYSA-N	195.178	0.222	0	40	ACAB	
COc1ccc([C@H](N)C(=O)O)c(F)c1	72191144	FVKJYCAOYMPDDO-QMMMGPOBSA-N	199.181	0.919	0	40	ACAB	
Cc1cc([C@H](O)CCN)n(C)n1	72206722	YZKPBPHPRGXYRZ-MRVPVSSYSA-N	169.228	0.111	0	40	ACAB	
CNc1ncc(CCO)cc1C	72222032	PTFOQJGBRKJCLP-UHFFFAOYSA-N	166.224	0.967	0	40	ACAB	
Cc1nnc(CO)n1C1CC1	75844712	VXUMQPPXFQVYTM-UHFFFAOYSA-N	153.185	0.414	0	40	ACAB	in-vitro
C[C@@H](N)c1nc([C@@H]2CCCO2)n[nH]1	82510252	JPLDGOJNDDMJEU-RITPCOANSA-N	182.227	0.676	0	40	ACAB	
O=C1CC[C@H]([C@@H]2CCCCN2)C(=O)N1	82909178	KKIQXXJYJDPRMR-SFYZADRCSA-N	196.250	0.181	0	40	ACAB	
O=C(NC1CC1)C1CCC(O)CC1	84448052	XLUMPCDWMUBZKE-UHFFFAOYSA-N	183.251	0.816	0	40	ACAB	
C1CN[C@]2(C1)CCO2	85221614	XQZWHMCYNMYLLP-LURJTMIESA-N	113.160	0.486	0	40	ACAB	
C1CC1CN1C[C@@H]2CNC[C@H](C1)O2	96252594	QWLUBESBVNIZRC-AOOOYVTPSA-N	182.267	0.069	0	40	ACAB	
C[C@@H](O)c1ncc(O)cn1	96361371	NTYOXGALQDHZEW-SCSAIBSYSA-N	140.142	0.236	0	40	ACAB	
N[C@H]1C/C(=C\F)C[C@@H]1C(=O)O	100426710	LDLRKFDRJNCENP-CREQNIJZSA-N	159.160	0.662	0	40	ACAB	
O[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]12	100437632	XZDKBXDSOIMBNM-ZXEGLVKPSA-N	168.236	0.774	0	40	ACAB	
NCCC1=CN2C=CC=C[C@@H]2N1	103904089	ODPLBUNZJZWLQS-SECBINFHSA-N	163.224	0.491	0	40	ACAB	
CC(C)[C@]1(C(=O)O)CCCN1	200767151	APLPDFBFHPXZBL-QMMMGPOBSA-N	157.213	0.849	0	40	ACAB	
COCCCN[C@H]1CCC[C@H]1N	218869944	IBTCWGDXMUHYTB-BDAKNGLRSA-N	172.272	0.492	0	40	ACAB	
N[C@@H]1C[C@H](C(=O)O)CC(F)(F)C1	238660129	KBFZLHCDOOFIGV-CRCLSJGQSA-N	179.166	0.834	0	40	ACAB	
Cn1ncnc1N1CCC(F)(F)C1	653463065	ZOSURYPRIPTINC-UHFFFAOYSA-N	188.181	0.661	0	40	ACAB	
CC(C)(C)[S@](=O)[N@]1CC12COC2	1857524544	FHCANTYZNAHYTO-SKDRFNHKSA-N	189.280	0.533	0	40	ACAB	
Cn1c(=O)cc(C(C)(C)C)[nH]c1=O	343461	FDXJHSPILITXIF-UHFFFAOYSA-N	182.223	0.371	0	40	ACAB	
CN(C)C(=O)OCc1n(C)cc[n+]1C	387360	VIDVRVQOCVNHJG-UHFFFAOYSA-N	198.246	0.048	0	40	ACAB	
Cc1c[n+]2c(S)nn(C)c2c(C)n1	387694	XZANVIHHKYNHRG-UHFFFAOYSA-O	195.271	0.459	0	40	ACAB	
OCCCCF	2040716	SHOBGSRUFRALBO-UHFFFAOYSA-N	92.113	0.728	0	40	ACAB	in-vitro
CC1CCN(C(=O)[C@H]2CCCN2)CC1	4298633	MTKRMEXWJWUDTB-SNVBAGLBSA-N	196.294	0.997	0	40	ACAB	in-vitro
O[C@H]1CCN[C@@H]2CCC[C@H]12	5290440	QBJPYDROHNVNAT-RNJXMRFFSA-N	141.214	0.509	0	40	ACAB	
O=C(CO)[C@H]1C[C@H]2CC[C@@H]1C2	5552410	JNYDFCWVCLIBDF-RNJXMRFFSA-N	154.209	0.984	0	40	ACAB	
O=C1CN(C(=O)c2ccccc2)C1	13375233	FCWANJOYOGQLDS-UHFFFAOYSA-N	175.187	0.712	0	40	ACAB	
O=C(O)CNC(=O)/C=C\c1ccco1	13507363	XJVSWKBQMAOKAX-ARJAWSKDSA-N	195.174	0.494	0	40	ACAB	
S=C(NC1CC1)NC1CC1	13818324	WAYCPTONHUPFFR-UHFFFAOYSA-N	156.254	0.775	0	40	ACAB	
O=c1[nH]nc(C(F)(F)F)[nH]1	14608573	FCVNEWUGBVOXQP-UHFFFAOYSA-N	153.063	0.117	0	40	ACAB	
OCc1cc([C@@H]2CCCNC2)n[nH]1	19686212	PGMIOJQYCAZRBT-SSDOTTSWSA-N	181.239	0.369	0	40	ACAB	
FC(F)(F)[C@H]1CCN1	20380772	LIIQGGQFRCUFCZ-GSVOUGTGSA-N	125.093	0.911	0	40	ACAB	in-vitro
CC(=O)c1ccnc(C)n1	26895132	ZADBZWAGUOHTAB-UHFFFAOYSA-N	136.154	0.988	0	40	ACAB	endogenous,in-man
NC1=N[C@H](c2ccccc2)CN1	27712283	BHUSOIQBDQNPAZ-QMMMGPOBSA-N	161.208	0.646	0	40	ACAB	
C[C@H]1CCCC[C@H]1N(C)CC(N)=O	32777663	XSFNDOMZJAFXNW-DTWKUNHWSA-N	184.283	0.982	0	40	ACAB	
N#C[C@@H]1C[C@@H]2C[C@H]1[C@H]1O[C@@H]21	34539760	OVMGDBGKKIIJRU-RZUNNTJFSA-N	135.166	0.933	0	40	ACAB	
O=C1C[C@@H](C=C(F)F)CN1	34959800	KQXJEHBTFCCXGK-SCSAIBSYSA-N	147.124	0.903	0	40	ACAB	
CC(C)C(=O)N1CCC(C(N)=O)CC1	36962888	YDHPBFRCXUVVBF-UHFFFAOYSA-N	198.266	0.366	0	40	ACAB	
C[C@@H]1CCC[C@](N)(CO)C1	38124452	YTPOIYYEEUZISJ-HTQZYQBOSA-N	143.230	0.886	0	40	ACAB	
O=C(O)[C@H]1CCCC1=O	44225872	FXBPINRBSNMESY-BYPYZUCNSA-N	128.127	0.440	0	40	ACAB	
Cc1cc(=O)n(CCC(=O)O)cn1	44374079	BIKXUWDNIHYQPW-UHFFFAOYSA-N	182.179	0.026	0	40	ACAB	
O=C1NCCC[C@@H]1NC[C@@H]1CCCO1	50396498	DNOCPWQCCDOLQN-IUCAKERBSA-N	198.266	0.034	0	40	ACAB	
CC(=O)[C@@H]1CCCN1C(C)=O	64875610	VATZCBLCLJTVEG-QMMMGPOBSA-N	155.197	0.586	0	40	ACAB	
CCOC(=O)[C@]1(N)C[C@H]1CC	66054654	CHAJAQRVAZTEPG-SVRRBLITSA-N	157.213	0.677	0	40	ACAB	
CNC(=O)c1cn2ccccc2n1	70187068	SWGBRJFKVPDUQN-UHFFFAOYSA-N	175.191	0.694	0	40	ACAB	
CC(C)Oc1c(C(=O)O)cnn1C	72226500	YCMFIAHENFVEMA-UHFFFAOYSA-N	184.195	0.906	0	40	ACAB	
Nc1cnn(-c2cccnc2)n1	74341741	FAEWLSLZPINQRI-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
CNc1ncc(C(=O)O)cc1N	82529055	HBDWIIRBZYYQCG-UHFFFAOYSA-N	167.168	0.404	0	40	ACAB	in-vitro
Cc1ccn(C)c(=O)c1CN	82631829	HBQATOQXGYXVAS-UHFFFAOYSA-N	152.197	0.152	0	40	ACAB	
CC1(C)COc2c(N)cnn2C1	96029486	ZKRFRDBDHOSHMK-UHFFFAOYSA-N	167.212	0.884	0	40	ACAB	
NC[C@H]1C[C@@H]1CN1CCCC1	96509394	WKIPKBQNVDZFRB-RKDXNWHRSA-N	154.257	0.677	0	40	ACAB	
COC(=O)c1nc2cnccc2[nH]1	97758642	WHHFXCZPABOCAC-UHFFFAOYSA-N	177.163	0.745	0	40	ACAB	
O=C1CC[C@H]2O[C@H]12	100491121	FDSYWIWRUBJSDE-RFZPGFLSSA-N	98.101	0.117	0	40	ACAB	in-vitro
O=C1O[C@H](C(=O)O)Cc2cccnc21	133970624	WVLYEXDMNXBZTP-LURJTMIESA-N	193.158	0.248	0	40	ACAB	
OCc1cc2c(o1)CCNC2	211895544	TUJRUUBNCPDGNZ-UHFFFAOYSA-N	153.181	0.418	0	40	ACAB	
CC1(C)CO[C@H](CO)C1	213379993	JRCSIVILKKZYQZ-LURJTMIESA-N	130.187	0.794	0	40	ACAB	
C[C@]1(CC(=O)O)CCCN1	228975289	CXUOHJMYKSBRJC-SSDOTTSWSA-N	143.186	0.603	0	40	ACAB	
CN[C@H]1COC2(CCC2)C1	575507225	KQRFUEXNLHTBLA-SSDOTTSWSA-N	141.214	0.917	0	40	ACAB	
c1csc(OC2COC2)n1	585650520	ATGQKMWBBVEYHP-UHFFFAOYSA-N	157.194	0.921	0	40	ACAB	
CC12CC(CN1CCO)C2	662383261	JZGDYVSQLURYLV-UHFFFAOYSA-N	141.214	0.463	0	40	ACAB	
COC(=O)[C@]1(C)C[C@@H](N)C1	953033972	IIANLAXTQJUXIQ-KBTIHESUSA-N	143.186	0.287	0	40	ACAB	
CCN(C)C(=O)c1cn(CC)nc1N	1548919095	CRXNDPQMSAINLS-UHFFFAOYSA-N	196.254	0.577	0	40	ACAB	
O=C1CN2[C@H]3CC(O)C[C@H]2CC1C3	2689	NEDMCWSHHDYQAJ-OMRMXDSLSA-N	181.235	0.173	0	40	ACAB	
NCC1(CN)CCCCC1	4829	XZAHJRZBUWYCBM-UHFFFAOYSA-N	142.246	0.854	0	40	ACAB	in-man
O=C(O)CC[C@H]1NCCCO1	1619143	ZISUKBGPMJZWRO-LURJTMIESA-N	159.185	0.187	0	40	ACAB	
C[C@H]1CCCC[C@@H]1NC(=S)NN	3259272	FOHGZWSUKUQQKG-BQBZGAKWSA-N	187.312	0.903	0	40	ACAB	in-vitro
CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	4759986	KLGKVMMWRDYKJM-SYDPRGILSA-N	172.180	0.818	0	40	ACAB	
C[C@@]12CCCC[C@H]1[C@H](C(N)=O)C(=O)O2	4990961	QMEOPURJUMOBSX-NYNCVSEMSA-N	197.234	0.594	0	40	ACAB	
COC(=O)[C@H](C)OC(C)=O	5641264	QTFFGYLLUHQSAS-BYPYZUCNSA-N	146.142	0.111	0	40	ACAB	
CC[C@@H](O)[C@H](C)C(=O)O	5925887	NVIHALDXJWGLFD-CRCLSJGQSA-N	132.159	0.478	0	40	ACAB	in-man
CS(=O)(=O)c1ccncc1	6198393	QVHPIEJTHBPITM-UHFFFAOYSA-N	157.194	0.485	0	40	ACAB	
CCCn1nnnc1S	7717030	BVVDPRQMYYDZHL-UHFFFAOYSA-N	144.203	0.372	0	40	ACAB	
C[C@H]1CC2(C[C@@H](C)OC2=O)C(=O)O1	12410497	QAMHNBFRAXJYEI-SFJPZXRQSA-N	184.191	0.644	0	40	ACAB	
Nc1n[nH]c(=S)n1C1CC1	12896230	AYGLNHBCKFNEAF-UHFFFAOYSA-N	156.214	0.858	0	40	ACAB	in-vitro
CC[C@](C)(OC)C(=O)O	14488950	ILPPBAVVZSUKHB-LURJTMIESA-N	132.159	0.886	0	40	ACAB	in-vitro
O=Cc1ccc(CO)[nH]1	14491618	SRPREECLSOIPNK-UHFFFAOYSA-N	125.127	0.320	0	40	ACAB	in-vitro
CCOC(=O)CC(C)(C)NC	17673590	FDWGVTSFQVTKFB-UHFFFAOYSA-N	159.229	0.938	0	40	ACAB	in-vitro
N[C@@H]1CCn2cncc2C1	18558473	JAYLQXDSOQUHMZ-ZCFIWIBFSA-N	137.186	0.157	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](C(=O)O)N(C)C(=S)N1	19737103	CDAJZCNTWUHNTF-WHFBIAKZSA-N	188.252	0.038	0	40	ACAB	
C[C@H](N)[C@@H](O)c1cccnc1	20216941	YCESFXKVLQPUBR-POYBYMJQSA-N	152.197	0.462	0	40	ACAB	
CN(C)[C@H](CN)C1CC1	26510865	UEJWODNUYBQODM-SSDOTTSWSA-N	128.219	0.285	0	40	ACAB	in-vitro
CN(Cc1ccccc1F)C(=O)CN	35206860	IMUVAOPMIGFQFW-UHFFFAOYSA-N	196.225	0.743	0	40	ACAB	
Cc1cnc(N)cc1N	35569811	SNIFWJLTNYOASW-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	
CNc1ncc(F)cn1	36447764	DNPBNIAEPZLPGJ-UHFFFAOYSA-N	127.122	0.657	0	40	ACAB	
CCOCCCNC[C@@H](O)CC	37688598	GACMMDFWVQIGIB-VIFPVBQESA-N	175.272	0.774	0	40	ACAB	
Nc1ccc(F)nc1N	39116702	OCAHJYPQETZMIC-UHFFFAOYSA-N	127.122	0.385	0	40	ACAB	
Cc1nsc2nc[nH]c(=O)c12	39191805	RBERAANRKWWACQ-UHFFFAOYSA-N	167.193	0.688	0	40	ACAB	
CO[C@H]1CCC[C@@H]1NCC(=O)O	50373449	SFSHWKIUVAGAGS-BQBZGAKWSA-N	173.212	0.228	0	40	ACAB	
C[C@@H]1NCC[S@](=O)[C@H]1C	68576413	JYHRQKWTPCFPJR-ATVXKPNKSA-N	147.243	0.115	0	40	ACAB	in-vitro
Cc1cn([C@H](C)C(=O)O)nc1N	69760295	OYCHWDRLNJRKHH-RXMQYKEDSA-N	169.184	0.419	0	40	ACAB	
CO[C@@H](O)C(F)(F)Cl	72265681	XZJQWLAQMFMXTC-UWTATZPHSA-N	146.520	0.783	0	40	ACAB	
CC(C)[C@@H]1CNC(=O)[C@H]1C(=O)O	75567778	ULAUZFBMDVOSRL-WDSKDSINSA-N	171.196	0.089	0	40	ACAB	
N[C@@H]1CCO[C@@]2(CCSC2)C1	82163903	ICDSYTUJXHDOSO-SFYZADRCSA-N	173.281	1.000	0	40	ACAB	in-vitro
C=CC(=O)NCC1CCOCC1	82544966	OHYOWYXXWWJQFA-UHFFFAOYSA-N	169.224	0.715	0	40	ACAB	
NCc1ccc(-n2nccn2)cc1	82868266	IVJOPXRGTBMJDS-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	
NC[C@H](O)c1ccc2c(c1)OCC2	82871191	VOMGFAOPQUGNTD-VIFPVBQESA-N	179.219	0.614	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2C(=O)CCCC[C@@H]2N1	85344353	BFNMYWGGLKWBGS-CSMHCCOUSA-N	197.234	0.561	0	40	ACAB	
NCC1([C@@H](O)[C@H]2CCCO2)CCC1	85396494	LUQBIESYCPTVRL-BDAKNGLRSA-N	185.267	0.655	0	40	ACAB	
NC/C=C/Cl	90587338	ZOGFQDXLOXDFHI-OWOJBTEDSA-N	91.541	0.698	0	40	ACAB	
NCC1=CS(=O)(=O)c2ccccc21	96034632	KFZNHCWCOTWDBJ-UHFFFAOYSA-N	195.243	0.774	0	40	ACAB	in-vitro
CO[C@@H]1[C@H](N)C12CCCC2	96509591	SQROBBBSWMJFNA-NKWVEPMBSA-N	141.214	0.903	0	40	ACAB	
CCCn1c(CO)nnc1SC	96530452	DNLCIUKTPGAQOA-UHFFFAOYSA-N	187.268	0.902	0	40	ACAB	
O=C1N[C@@H]2C=C[C@@H]1C=C[C@@H]1C[C@@H]12	101137936	UWBUMLKEJIIIDS-UYXSQOIJSA-N	161.204	0.863	0	40	ACAB	
Cc1cc2ncc(C(=O)O)c(O)n2n1	103591310	CYWMDGLKMSQVMR-UHFFFAOYSA-N	193.162	0.442	0	40	ACAB	
Cn1nc2c(c1C=O)COCC2	107300639	DBCODAUJWHNQEJ-UHFFFAOYSA-N	166.180	0.305	0	40	ACAB	
N[C@H]1[C@@H]2CC[C@@H]1[C@H](N)C2	142805650	QRUKTBUQLMMSLJ-GBNDHIKLSA-N	126.203	0.071	0	40	ACAB	
Cc1cc(OC[C@@H]2CCO2)ncn1	1889071906	XHVZBIDLMUYLHE-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
CN(C)S(=O)(=O)N1CCCCC1	30853	XOHDNORJKBTRTR-UHFFFAOYSA-N	192.284	0.279	0	40	ACAB	
CCN1C(=O)N(CC)[C@H]2OCO[C@@H]21	84136	DHNPXTMOINWZAT-BQBZGAKWSA-N	186.211	0.420	0	40	ACAB	
O=C(N1CCOCC1)n1ccnc1	233287	WCRWCPGYKYDSJL-UHFFFAOYSA-N	181.195	0.183	0	40	ACAB	in-vitro
CC[C@@H](C)[C@H](NC(N)=O)C(=O)O	405335	AXURSAQTBIXUTE-UHNVWZDZSA-N	174.200	0.154	0	40	ACAB	endogenous,in-vitro
Cc1cc(=O)c(C(=O)O)c(C)o1	1397476	MZMRFDKQPOMOGX-UHFFFAOYSA-N	168.148	0.955	0	40	ACAB	
C[C@H](O)CCC[C@H](C)O	1571614	OZIMXLFSRSPFAS-BQBZGAKWSA-N	132.203	0.918	0	40	ACAB	
O=c1ccn2ccccc2n1	1610514	FNKRSSCRFSZXBE-UHFFFAOYSA-N	146.149	0.695	0	40	ACAB	
COc1nc(N)nc(C(F)(F)F)n1	3641623	DTVMLDILWYLGLA-UHFFFAOYSA-N	194.116	0.481	0	40	ACAB	
CC(C)[C@@H](N(C)C)P(=O)(O)O	5457262	WIHYBMPHJTUTFB-LURJTMIESA-N	181.172	0.708	0	40	ACAB	
C[C@H](O)CCOCC[C@@H](C)O	6020637	AFSYRVDDZGJTIL-OCAPTIKFSA-N	162.229	0.545	0	40	ACAB	in-vivo
CCc1nc(C)cc(NN)n1	8731061	HLWCKMMTVAGECQ-UHFFFAOYSA-N	152.201	0.633	0	40	ACAB	
NC(=O)c1nc(NC2CC2)sc1N	8783119	JLHATEXUBCASIZ-UHFFFAOYSA-N	198.251	0.399	0	40	ACAB	
N#CNC1=N[C@H]2CCCC[C@@H]2N1	12363287	KHSKXRQTWRESBU-BQBZGAKWSA-N	164.212	0.327	0	40	ACAB	
COc1cccc(OC)c1CNN	19399559	NLKWZMQOPZKCOG-UHFFFAOYSA-N	182.223	0.667	0	40	ACAB	
CCNC[C@H]1CCOC1	19505513	XUBOPJGJMYXBDW-SSDOTTSWSA-N	129.203	0.632	0	40	ACAB	in-vitro
CC(C)(O)c1ncc[nH]1	34474932	CJYJVIFSBZSJBN-UHFFFAOYSA-N	126.159	0.637	0	40	ACAB	in-vitro
OCCn1ncc2c(Cl)ncnc21	34514895	CKGXWXQNFGKLIM-UHFFFAOYSA-N	198.613	0.472	0	40	ACAB	
CCOC(=O)[C@H]1CSCCN1	34781295	PGSDSYPPZAPZCW-ZCFIWIBFSA-N	175.253	0.255	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@@H]1C(=O)OCC	38916779	JWIVMIPEGRJFFP-MRVPVSSYSA-N	197.234	0.727	0	40	ACAB	
CO[C@@H]1CCCN(C(C)=O)C1	39070547	NBJZPFLNQCAFAW-MRVPVSSYSA-N	157.213	0.644	0	40	ACAB	
NNc1cccc(C(=O)O)n1	40447895	LEEFFXZQGNVUDB-UHFFFAOYSA-N	153.141	0.065	0	40	ACAB	
Cc1nc(C)n([C@H]2CCCNC2)n1	42290490	BAOHPMOOLLSPSO-VIFPVBQESA-N	180.255	0.819	0	40	ACAB	in-vitro
C[C@H](O)CCn1cccn1	44182519	JKIATZCBNIISLE-ZETCQYMHSA-N	140.186	0.654	0	40	ACAB	in-vitro
CCC[C@@H](CN)NC	50269904	YYUUOEQXJGQPIS-LURJTMIESA-N	116.208	0.333	0	40	ACAB	
N[C@@H]1CC[C@@]1(O)C(F)(F)F	68576939	LDHGETDLVALRDH-DMTCNVIQSA-N	155.119	0.401	0	40	ACAB	
O=C(O)c1cnn([C@@H]2CCOC2)c1	69630571	WJXIQEUPGKJLSQ-SSDOTTSWSA-N	182.179	0.543	0	40	ACAB	
C[C@]1(c2cc(O)[nH]n2)CCCNC1	72187579	JMWSLMRSUIOJKN-VIFPVBQESA-N	181.239	0.756	0	40	ACAB	
C[C@@H]1C[C@@](C)(N)CCO1	76572319	BQTOQUPSHAAGQU-RQJHMYQMSA-N	129.203	0.903	0	40	ACAB	
Cc1n[nH]c([C@@H]2[C@H](C(=O)O)C2(C)C)n1	82923672	ADDPQRKRTBMZBC-NTSWFWBYSA-N	195.222	0.937	0	40	ACAB	
C[C@@H]1CNC[C@@]2(CCOC2)O1	83471823	PTBMPLQSWYVVMM-HTQZYQBOSA-N	157.213	0.154	0	40	ACAB	in-vitro
CC(C)CN1C[C@@H]2CNC[C@H](C1)O2	96252592	AJFZISMRTXXPRW-AOOOYVTPSA-N	184.283	0.315	0	40	ACAB	
C[C@@H]1O[C@H]1C1=C[C@@H](O)[C@H](C)OC1=O	96333775	RCAULRNMJFUWRP-DGCAKLBHSA-N	184.191	0.006	0	40	ACAB	
NC[C@H]1COc2cscc2O1	98188656	OMODOTVFILQOGO-YFKPBYRVSA-N	171.221	0.847	0	40	ACAB	
N[C@]1(C(=O)O)[C@@H]2CCC(F)(F)[C@H]21	100450936	LLKQOWKAHGZCIO-XZFOZZDRSA-N	177.150	0.444	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1N	100635210	QIDKPXAOMOVSBB-HSNKUXOKSA-N	169.224	0.533	0	40	ACAB	
COC(=O)C12C3[C@@H]4C5CC([C@@H]41)[C@H]2[C@@H]53	100939022	VZNFAXUDGDVVBT-AVXXVQAKSA-N	176.215	0.917	0	40	ACAB	
O[C@@H]1CCC[C@H]2CNC[C@H]12	104694022	KYHMFVRVHASKGM-BIIVOSGPSA-N	141.214	0.367	0	40	ACAB	
CN1CCc2noc(N)c2C1	107072895	AFAKJSAXLNLVGG-UHFFFAOYSA-N	153.185	0.245	0	40	ACAB	
CN(C)[C@@H]1CCCN1C	144788330	NZPPIMUZBKAXCA-ZETCQYMHSA-N	128.219	0.600	0	40	ACAB	
O=C(O)CN1CCC(F)(F)CC1	212671953	UGJLASMURDCZAZ-UHFFFAOYSA-N	179.166	0.802	0	40	ACAB	
CCOCCO[C@@H]1CN[C@H](C)C1	217861031	OBIYSXGGBHDCAU-BDAKNGLRSA-N	173.256	0.790	0	40	ACAB	
C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@H]1CN	252515840	NYQGIXRNKGEZOA-GJMOJQLCSA-N	191.296	0.404	0	40	ACAB	
Cn1nc(Cn2ccnc2)cc1N	408716325	LNSKEFRFGBVJQY-UHFFFAOYSA-N	177.211	0.247	0	40	ACAB	
Cc1nn(C)c(=S)n(C)c1=O	1687719	GVELGZSFVZANIL-UHFFFAOYSA-N	171.225	0.157	0	40	ACAB	
CCN1CC1	1727054	UJGVUACWGCQEAO-UHFFFAOYSA-N	71.123	0.322	0	40	ACAB	
Cc1cccnc1OCC(=O)O	1732259	DNSZJYGSFPEAQE-UHFFFAOYSA-N	167.164	0.853	0	40	ACAB	
C=Cn1cnc2c(N)ncnc21	1767326	FNJZRJBNAIQCGF-UHFFFAOYSA-N	161.168	0.509	0	40	ACAB	
COC(=O)CF	2040592	RJBYSQHLLIHSLT-UHFFFAOYSA-N	92.069	0.129	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCN1C1CC1	2525581	QDRPFOSMXOKQSS-ZCFIWIBFSA-N	141.170	0.308	0	40	ACAB	
CCCCCC(=O)NC(N)=S	3598414	YNRXRRMQCMANTF-UHFFFAOYSA-N	174.269	0.927	0	40	ACAB	
N[C@H](C(=O)O)[C@@H]1CC=CCC1	4202385	PWXCLVASQNMYJV-RQJHMYQMSA-N	155.197	0.755	0	40	ACAB	
Oc1ccc2nnc3ncnn3c2c1	6059163	OVAZOKWNWFLYEX-UHFFFAOYSA-N	187.162	0.378	0	40	ACAB	
NC[C@H](CO)Cc1cccnc1	11633064	JTSKASLHYOPXMP-SECBINFHSA-N	166.224	0.191	0	40	ACAB	
Cc1ncccc1CCO	13283264	MFPDJTXHKIFPNP-UHFFFAOYSA-N	137.182	0.925	0	40	ACAB	in-vitro
O=C(O)CNC(=O)NCc1ccco1	19978136	BKXYTQHDSGUOCM-UHFFFAOYSA-N	198.178	0.163	0	40	ACAB	in-vitro
c1nc2n(n1)CCCN2	20216425	MRACRRVWXDRQCD-UHFFFAOYSA-N	124.147	0.094	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCN(c2cccnc2)C1	20357881	UKZLMGGDGNECGU-QMMMGPOBSA-N	192.218	0.993	0	40	ACAB	
CCN(CC)[C@H](C)C(=O)OC	22122927	SLWBCYUQOTYQMJ-SSDOTTSWSA-N	159.229	0.890	0	40	ACAB	
O=C(O)CC1(C(=O)O)CCOCC1	33358824	LYIVWMHCWUWESC-UHFFFAOYSA-N	188.179	0.343	0	40	ACAB	in-vitro
Cc1cc(N)ncc1CO	34049594	PTMCCVMDENZESW-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	
COC(=O)[C@@H](C)CCN	34295271	RLQGFMIEMSPTCP-YFKPBYRVSA-N	131.175	0.144	0	40	ACAB	
CN(C)CC(=O)Nc1cccnc1	34413890	GBVFBLISANEDJW-UHFFFAOYSA-N	179.223	0.582	0	40	ACAB	
CC(=O)c1cnccc1N	34448190	UCZQHSHTLWCFEW-UHFFFAOYSA-N	136.154	0.866	0	40	ACAB	in-vitro
CCC[C@@](C)(NC)C(N)=O	37869745	CWMAZCROEQJKRS-SSDOTTSWSA-N	144.218	0.250	0	40	ACAB	
C[C@H]1CCCN(CC(=O)N(C)C)C1	40161804	HOBYEBJOSXGTHC-VIFPVBQESA-N	184.283	0.807	0	40	ACAB	
c1[nH]nc2c1CCNCC2	45166779	ZKSLBQITPNATCT-UHFFFAOYSA-N	137.186	0.098	0	40	ACAB	
CCC[C@@H](C)[C@H](N)CO	49954475	DNJLOOKMUZMYJY-RNFRBKRXSA-N	131.219	0.742	0	40	ACAB	
CC(C)N1CCN([C@H]2CCNC2)CC1	51783094	QNLRCNJRLZNKBD-NSHDSACASA-N	197.326	0.374	0	40	ACAB	
COC[C@@H]1CCC[C@@H]1N	56963135	VZBHNURRLOHCAS-BQBZGAKWSA-N	129.203	0.760	0	40	ACAB	
CC(C)Cn1nncc1CO	62301374	IZMOCXGYEJFPQE-UHFFFAOYSA-N	155.201	0.426	0	40	ACAB	
OC[C@H]1NCCc2ccccc21	66354520	BGGIPVPHBWWEJT-SNVBAGLBSA-N	163.220	0.866	0	40	ACAB	in-vitro
C1CS[C@H]2COCC[C@H]2N1	70587941	OYZWONKHWLFYPE-RQJHMYQMSA-N	159.254	0.480	0	40	ACAB	in-vitro
CNC[C@H]1CCN(C(C)=O)C1	70916355	CPAKMSYBZQCPOV-MRVPVSSYSA-N	156.229	0.074	0	40	ACAB	in-vitro
NC1CCC2(CC1)COC2	76574723	ARQNRYRGUMKTJV-UHFFFAOYSA-N	141.214	0.904	0	40	ACAB	
CN(C)[C@@H](C(=O)O)c1ccccn1	77268249	FKDQUOQSYLHCDG-MRVPVSSYSA-N	180.207	0.769	0	40	ACAB	
O=C(O)c1cnc2c(c1)COCC2	82397403	NWYZMECKWMSCHF-UHFFFAOYSA-N	179.175	0.853	0	40	ACAB	
O=C(O)[C@H]1CNc2ccnn2C1	84236652	RYXVVWSSTXSJBB-YFKPBYRVSA-N	167.168	0.009	0	40	ACAB	
C[C@@H]1c2ncc(O)cc2C(=O)N1C	91305556	XRCSACKTFYXDGY-RXMQYKEDSA-N	178.191	0.934	0	40	ACAB	
Cn1cccc1CN1CCCNCC1	96523663	JMDONBZQZWUGHO-UHFFFAOYSA-N	193.294	0.820	0	40	ACAB	
N[C@H]1/C=C/[C@H](N)CCCC1	104098236	KWMOBHIVYJNNQM-ZZTMBZGHSA-N	140.230	0.771	0	40	ACAB	
CS(C)(O)NC(N)=O	104234072	WCNPFKAGQGHOIW-UHFFFAOYSA-N	138.192	0.107	0	40	ACAB	
COC(=O)c1ccnc([C@@H](C)N)c1	104517822	YCRPNOBBLPDMJK-ZCFIWIBFSA-N	180.207	0.888	0	40	ACAB	
CSCC[C@@H](C)NN	104561015	SJFSNZAPNKJAOC-RXMQYKEDSA-N	134.248	0.591	0	40	ACAB	
C1NC[C@H]2CSC[C@H]1C2	104620829	DUYSRTMRDDRCQC-BQBZGAKWSA-N	143.255	0.959	0	40	ACAB	
C[C@@H](F)N1CCNCC1	104699688	BCSPLDVUOGUOLP-LURJTMIESA-N	132.182	0.207	0	40	ACAB	
CC(=O)c1cnccc1C(=O)O	140639114	GLHHYZYKJCWQQC-UHFFFAOYSA-N	165.148	0.982	0	40	ACAB	
CC(=O)N(C)C12CC(O)(C1)C2	219704646	VVJZDRQLQLFOCX-UHFFFAOYSA-N	155.197	0.132	0	40	ACAB	
CCOC(=O)[C@H]1NCC=C1C	222599101	HBDQWZXASDOJQD-ZETCQYMHSA-N	155.197	0.468	0	40	ACAB	
COCC(=O)N1CCC(F)(F)CC1	307474371	SMLVQXMTURSUJC-UHFFFAOYSA-N	193.193	0.891	0	40	ACAB	
CN(C)C1CC(=O)C1	616567957	MEBOKQWOJTVQAR-UHFFFAOYSA-N	113.160	0.280	0	40	ACAB	
O=c1c(Cl)c(Cl)cnn1CO	1031354	IUNZCCKUTRMPSF-UHFFFAOYSA-N	195.005	0.500	0	40	ACAB	
COC(=O)CCC(=O)CC(=O)OC	1615350	CMGTZMRSJJKAPM-UHFFFAOYSA-N	188.179	0.072	0	40	ACAB	
CC(C)[C@H](CC(=O)O)[C@@H](N)C(=O)O	1631048	MOPYLICRFHPQOR-CAHLUQPWSA-N	189.211	0.145	0	40	ACAB	
O=C1OS(=O)(=O)Nc2ccccc21	1688735	CIUBQXAPMJURJR-UHFFFAOYSA-N	199.187	0.514	0	40	ACAB	
CC[C@H]1CCC[C@H](C(=O)O)N1	1728292	IWJYOFZIEHAKSL-NKWVEPMBSA-N	157.213	0.992	0	40	ACAB	
ON1CN(O)[C@@H]2CCCC[C@H]21	2227631	BZIXCTPGFBKXTL-RNFRBKRXSA-N	158.201	0.651	0	40	ACAB	
Oc1nonc1N1CCCC1	4343709	KDJZYIIJROWOHS-UHFFFAOYSA-N	155.157	0.375	0	40	ACAB	
C[C@@H]1C[C@@H](O)CN(C)[C@@H]1C	4343868	JTTKTZJDDQRYJR-BWZBUEFSSA-N	143.230	0.707	0	40	ACAB	
Oc1nc(-c2ccncc2)no1	6585031	RDGQKNGDCGSGCR-UHFFFAOYSA-N	163.136	0.837	0	40	ACAB	in-vitro
Cc1nc2ncnn2c(O)c1C	18221916	MZDJWAYBZILCHS-UHFFFAOYSA-N	164.168	0.447	0	40	ACAB	
CC(=O)c1nc(Cl)c(N)nc1N	25724549	DVXVUFRQBOPTAP-UHFFFAOYSA-N	186.602	0.497	0	40	ACAB	
CC(C)/C(=C\C(=O)O)C(=O)O	31623638	NJMGRJLQRLFQQX-HWKANZROSA-N	158.153	0.738	0	40	ACAB	in-vitro
CC[C@H](C)S(=O)(=O)O	33505964	BRXCDHOLJPJLLT-BYPYZUCNSA-N	138.188	0.673	0	40	ACAB	
O=C1CCCc2[nH]c(=O)sc21	33947507	PQUWTELHFHFJGE-UHFFFAOYSA-N	169.205	0.955	0	40	ACAB	
CS(=O)(=O)C[C@@H](N)c1ccccc1	34101629	KCTBOUZUBDHINS-SECBINFHSA-N	199.275	0.731	0	40	ACAB	in-vitro
CC(C)CC[C@H](O)CO	34514923	PTXXRZSKRORMHV-ZETCQYMHSA-N	132.203	0.776	0	40	ACAB	
CC(C)(C)C[C@H](N)CO	34516102	OCJXWXGVDQCFJW-LURJTMIESA-N	131.219	0.742	0	40	ACAB	in-vitro
c1cnc(NCC2CCNCC2)nc1	35259158	RYUCGGGAQDYSMJ-UHFFFAOYSA-N	192.266	0.888	0	40	ACAB	
CCOC(=O)c1ccn(CO)n1	35655595	SSARJIQMBWQQBA-UHFFFAOYSA-N	170.168	0.010	0	40	ACAB	
N[C@@H](CO)c1c(F)cccc1F	36949513	FWVIIGPYZSXQGV-ZETCQYMHSA-N	173.162	0.957	0	40	ACAB	in-vitro
NCCNc1cc(C(=O)O)ccn1	38342322	WQHDTYZYNBRREF-UHFFFAOYSA-N	181.195	0.150	0	40	ACAB	
COC1(OC)CC[C@@H](CO)C1	39089451	AOJSAFIEHWLKCG-SSDOTTSWSA-N	160.213	0.768	0	40	ACAB	
CCc1oncc1CO	39119942	NMZXDFYYMCZXOL-UHFFFAOYSA-N	127.143	0.729	0	40	ACAB	
CN(C)[C@H]1CCC[C@H]1N	40162788	VCJNAZAMCYBDCP-RQJHMYQMSA-N	128.219	0.428	0	40	ACAB	
COC1(C(=O)O)CCN(C)CC1	43220625	REVIRQHWYXIURT-UHFFFAOYSA-N	173.212	0.182	0	40	ACAB	
O=S1(=O)[C@H]2CCC[C@@H]1[C@@H](O)CC2	44143871	UJHKHCFLDHUSLW-BIIVOSGPSA-N	190.264	0.477	0	40	ACAB	
CN[C@H](C(=O)OC)C1CCCC1	50272624	GQWBTXRNUNYXGL-QMMMGPOBSA-N	171.240	0.938	0	40	ACAB	
CC(C)c1noc(CC(N)=O)n1	57340884	SNSXKXUIWINRHH-UHFFFAOYSA-N	169.184	0.221	0	40	ACAB	
NC(=O)[C@@H]1CCC[C@H](C(=O)O)C1	60280127	CYVYYDYCZRVNSF-RITPCOANSA-N	171.196	0.363	0	40	ACAB	in-vitro
N=C(N)[C@H]1CCCCN1	66055363	VUFZBKQYVPXHGQ-RXMQYKEDSA-N	127.191	0.064	0	40	ACAB	
Nc1ccnc([C@H]2CCCN2)n1	70628864	UGEJULLEHOXYPW-ZCFIWIBFSA-N	164.212	0.483	0	40	ACAB	
CNc1ccnc([C@@H]2CCCN2)n1	72343756	NLMOAYVHCIBRDR-ZETCQYMHSA-N	178.239	0.943	0	40	ACAB	
Cc1c[nH]c(C(=O)O)c1C(N)=O	75555704	DKGDLTXCXMOWJM-UHFFFAOYSA-N	168.152	0.120	0	40	ACAB	
Cn1cc(Br)nc1C=O	75578940	AKEVNYPMPMIJPW-UHFFFAOYSA-N	189.012	0.995	0	40	ACAB	
NCc1cncn1Cc1ccncc1	76633055	BBRTTYIQYYETLP-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
O[C@@H]1CCC[C@@H]1F	81174104	BDIRIPRHYULGQH-CRCLSJGQSA-N	104.124	0.869	0	40	ACAB	
CNC(=O)[C@H]1CCCN[C@H]1C	87121971	SCOXYVRGTCZFBY-BQBZGAKWSA-N	156.229	0.121	0	40	ACAB	
CC[C@@H](C)C(=O)NC[C@@H]1CO1	95097081	CQGKVQWHMFAJRA-RNFRBKRXSA-N	157.213	0.548	0	40	ACAB	
O=C(O)Cn1ccc2ccoc2c1=O	96517473	KDPWANNBKHIONZ-UHFFFAOYSA-N	193.158	0.679	0	40	ACAB	
Nc1ccccc1N1CC(O)C1	107120371	LGNUSWKZIGYTSP-UHFFFAOYSA-N	164.208	0.450	0	40	ACAB	
C[C@H]1CNCCC12COC2	107781386	KSCWLVXHQVPAEY-ZETCQYMHSA-N	141.214	0.632	0	40	ACAB	
CNC(=O)[C@@]12CC[C@H](C1)C(C)(C)[C@@H]2O	108624839	ZAAFBPZHGNHDTO-FYBVGQRMSA-N	197.278	0.920	0	40	ACAB	
O[C@@H]1CN[C@@H](Cc2ccccc2)C1	141568152	XICYZUNOMDIKJS-QWRGUYRKSA-N	177.247	0.952	0	40	ACAB	
COC(=O)[C@@H](O)CC1CC1	163148870	VXLNSAWLGBKTEO-LURJTMIESA-N	144.170	0.320	0	40	ACAB	
O=C1NC=C[C@@H]2N=NC=C12	206232508	KWRUZWUFMKPWJK-YFKPBYRVSA-N	135.126	0.348	0	40	ACAB	
CCO[C@H]1CN[C@@H](C)C1	217849279	QLDIHBWXCOPNQV-NKWVEPMBSA-N	129.203	0.773	0	40	ACAB	
C[C@H]1[C@H]2COC[C@H]2C[C@@H](N(C)C)[C@H]1O	253590855	GIVAORVDGOGQSN-LXUNUROVSA-N	199.294	0.580	0	40	ACAB	
CN1CCC[C@H](c2cc(N)[nH]n2)C1	259720739	LUFPOLDXPCRTGW-ZETCQYMHSA-N	180.255	0.801	0	40	ACAB	
CC[S@](=O)CCNC1CSC1	378968640	DQUXKYFOKORGGT-NSHDSACASA-N	193.337	0.460	0	40	ACAB	
CN(C(=O)C1CCC1)[C@H]1CC[C@@H]1O	585298487	WBQKECKFRJJPFA-IUCAKERBSA-N	183.251	0.768	0	40	ACAB	
CCN1CCC(=O)[C@H](C)C1	1235043	DZPMPRBBBQMILW-SSDOTTSWSA-N	141.214	0.917	0	40	ACAB	in-vitro
Nc1nonc1C(=O)c1ccccc1	1304678	FSUWRFXTSWSYPV-UHFFFAOYSA-N	189.174	0.883	0	40	ACAB	in-vitro
CC(C)[C@H]1[C@@H](C(N)=O)C(=O)OC1(C)C	1701146	YBXQYFMVYQQARJ-BQBZGAKWSA-N	199.250	0.696	0	40	ACAB	
O=c1cc(O)[nH]c2ncccc12	3850749	LUORZZNCJWKOSX-UHFFFAOYSA-N	162.148	0.629	0	40	ACAB	in-vitro
CCCNc1ncc(C(=O)O)c(=O)[nH]1	5105591	IJHIKENYQMFPDP-UHFFFAOYSA-N	197.194	0.290	0	40	ACAB	
CCC[C@@H]1N[C@H](C(=O)O)CS1	5607325	QIJPWSGHURHDHJ-NTSWFWBYSA-N	175.253	0.902	0	40	ACAB	
COc1ccc2c(c1)C(=N)N=C2N	6018729	ULNBACHCVNVEHG-UHFFFAOYSA-N	175.191	0.739	0	40	ACAB	
O=C(O)[C@@H](O)c1ccccc1O	6095423	TWLSOWAQVSIFIF-ZETCQYMHSA-N	168.148	0.510	0	40	ACAB	
CNC(=O)[C@H]1Cc2ccccc2N1	11920044	BAUHDHWVXAOSEF-SECBINFHSA-N	176.219	0.769	0	40	ACAB	in-vitro
Cn1cnc2nc3ncn(C)c3cc21	13284228	UQZJJRUYHHCWBZ-UHFFFAOYSA-N	187.206	0.855	0	40	ACAB	
CCOCCO[C@H]1CCNC1	14632000	MOHYICJCYSMBPX-QMMMGPOBSA-N	159.229	0.401	0	40	ACAB	in-vitro
CSCc1nnc(N)o1	26424192	LEHNFAAADXFLCT-UHFFFAOYSA-N	145.187	0.515	0	40	ACAB	in-vitro
Cc1nnc(CCCC(=O)O)o1	32006572	OQVHTYCPPMRELA-UHFFFAOYSA-N	170.168	0.785	0	40	ACAB	
O=C1C[C@H](O)C(=O)N1c1ccccc1	34295338	QNDRHEMEDHNOMU-QMMMGPOBSA-N	191.186	0.311	0	40	ACAB	
CCCCNC(=O)CNC1CC1	37390176	GAFXBGIESFDCCC-UHFFFAOYSA-N	170.256	0.655	0	40	ACAB	
CN[C@](C)(C(N)=O)c1ccncc1	37459076	HZBRQUCVRNPKDJ-VIFPVBQESA-N	179.223	0.002	0	40	ACAB	in-vitro
COc1ncc(C)cc1CO	39089195	WYOSXNJXIYQWEO-UHFFFAOYSA-N	153.181	0.891	0	40	ACAB	
COC(=O)C[C@@H](N)CC(C)C	39135459	LLLSCIXQSDYKEB-ZETCQYMHSA-N	159.229	0.923	0	40	ACAB	
Nc1nncn1-c1ccccc1	39347420	IDNHWGLZSOOKAT-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
O=C(O)C1(O)CCSCC1	41058927	FZYKJBAASYSRCW-UHFFFAOYSA-N	162.210	0.329	0	40	ACAB	in-vitro
NC[C@H](C(=O)O)c1ccccc1F	44196518	WGELWTWHDRIGOT-ZETCQYMHSA-N	183.182	0.953	0	40	ACAB	
Cc1nc(C)c(C)c(N)n1	45628391	HNOWKUQKICEGKY-UHFFFAOYSA-N	137.186	0.984	0	40	ACAB	in-vitro
CN1CCc2c(N)cccc2C1=O	75566596	KZGROFOZYOFEFZ-UHFFFAOYSA-N	176.219	0.897	0	40	ACAB	in-vitro
O=C(NCCCO)N1CCCC1	80399184	SNXDXSGZOJSOAB-UHFFFAOYSA-N	172.228	0.174	0	40	ACAB	
O=C(O)[C@@H]1CCCc2[nH]nnc21	82852579	IUDLCHGGUCHFAS-SCSAIBSYSA-N	167.168	0.309	0	40	ACAB	in-vitro
Cc1cc2n[nH]nc2cc1N	84326109	UCDCXQAVVCKRAM-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
C[C@H](CC(=O)O)C(C)(C)O	84327985	SLULONHUVWQZBK-RXMQYKEDSA-N	146.186	0.868	0	40	ACAB	
CCCCc1ncc(C(=O)O)c(=O)[nH]1	86323416	FZWRSUFGMCYDJV-UHFFFAOYSA-N	196.206	0.811	0	40	ACAB	
CCNC(=O)[C@@H]1CCCN[C@H]1C	87121992	IFQFWWHHKKLOTB-JGVFFNPUSA-N	170.256	0.511	0	40	ACAB	
CCn1ccc(=O)c(CN)c1	96510543	CILVMOIOSZUWRP-UHFFFAOYSA-N	152.197	0.327	0	40	ACAB	
NCc1cccnc1OC1COC1	96526632	LBGHJFWNLGVBQB-UHFFFAOYSA-N	180.207	0.318	0	40	ACAB	
CNC(=O)C1CCN(C)CC1	114532603	OFFDUUOWWOMBOT-UHFFFAOYSA-N	156.229	0.074	0	40	ACAB	
NCC12CCC(CN)(CC1)C2	141023780	HUBHRDJKNQJOBT-UHFFFAOYSA-N	154.257	0.854	0	40	ACAB	
CCOC(=O)Cc1coc(N)n1	228980385	QULHZUSSAHUHLX-UHFFFAOYSA-N	170.168	0.362	0	40	ACAB	
Fc1cncc(C2CNC2)c1	238551348	ILYBQKMZSZGSQF-UHFFFAOYSA-N	152.172	0.908	0	40	ACAB	in-vitro
O=C(O)C12C[C@@H]3CC(C[C@H](C3)C1)N2	238697608	ZRJDLEPAXRWMBT-KEMUHUQJSA-N	181.235	0.992	0	40	ACAB	
N[C@@H]1CCN(CC2CC2)C[C@@H]1F	242390269	AHTGVBAWNVPESA-DTWKUNHWSA-N	172.247	0.768	0	40	ACAB	
COc1ncnc2c1cnn2C	116874	XBCWBPFCXQJNMD-UHFFFAOYSA-N	164.168	0.372	0	40	ACAB	
C[C@H]1CN(C)C[C@@H](C)C1=O	1296026	QSEAGQPIZOIBLN-KNVOCYPGSA-N	141.214	0.773	0	40	ACAB	
NC(=O)[C@@H](N)CCc1ccccc1	1588011	XSJXYGRSPMLWNS-VIFPVBQESA-N	178.235	0.432	0	40	ACAB	
NC[C@@H](Oc1ccc(F)cc1)C(=O)O	4746847	JSXMNBUXFWDYOB-MRVPVSSYSA-N	199.181	0.616	0	40	ACAB	in-vitro
CC1(C)[C@H](C(=O)O)C[C@H]1C(=O)O	4759984	KLGKVMMWRDYKJM-WHFBIAKZSA-N	172.180	0.818	0	40	ACAB	
Cc1nc(C(=N)O)c(N)[nH]1	4984430	FGFMOYKWJBONCF-UHFFFAOYSA-N	140.146	0.184	0	40	ACAB	
O=C(NCCO)c1ccccc1F	5583663	ASAALTBFTYNVBS-UHFFFAOYSA-N	183.182	0.548	0	40	ACAB	
CCCc1cc(O)n2ncnc2n1	8628387	KODPDXJUJORFJG-UHFFFAOYSA-N	178.195	0.782	0	40	ACAB	
NCc1cc(=O)n(-c2ccccc2)[nH]1	8733300	WPZRVEXLOWFLLR-UHFFFAOYSA-N	189.218	0.624	0	40	ACAB	
CSCC[C@H](N)C(=O)NC(C)C	11754905	AJGPTVFANYBFFX-ZETCQYMHSA-N	190.312	0.591	0	40	ACAB	
Nc1cnn(CCN2CCCCC2)c1	11920290	GPRKMRZDNYXLKF-UHFFFAOYSA-N	194.282	0.951	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CNC[C@H]1C(C)C	15020832	HDCVOOMNEULPRD-JGVFFNPUSA-N	171.240	0.651	0	40	ACAB	
Cn1ncc2c(=S)nc(O)[nH]c21	16969106	OERORTGYHQFBHM-UHFFFAOYSA-N	182.208	0.731	0	40	ACAB	
c1nnc([C@@H]2CCCN2)o1	19676449	HYSNXVPAKDTRDH-YFKPBYRVSA-N	139.158	0.494	0	40	ACAB	
CNC[C@@H](O)CN1CCCCC1	19685146	OJNOZELSVWQJPZ-SECBINFHSA-N	172.272	0.053	0	40	ACAB	
O=C(O)c1nccn2ccnc12	20440571	WRLYIQAOCZDXFP-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	in-vitro
Cc1nc(C)n2c1CNCC2	20444055	PJGDNWHBPXCOKM-UHFFFAOYSA-N	151.213	0.603	0	40	ACAB	in-vitro
CC[C@@H]1CNCC[C@@H]1O	26898698	JZCKXAOPAHWWOR-RQJHMYQMSA-N	129.203	0.367	0	40	ACAB	
O[C@@H]1CCC[C@H]1NC[C@@H]1CCOC1	38094292	MCFGTXMTGXMAAL-IVZWLZJFSA-N	185.267	0.526	0	40	ACAB	
COC(=O)[C@@H]1CCc2nnc(C)n21	38416205	BTSLIEXNBPMOGD-LURJTMIESA-N	181.195	0.247	0	40	ACAB	
C[C@@H]1SC(=O)NC1=O	39134602	PTXFGUVCXVEZET-REOHCLBHSA-N	131.156	0.358	0	40	ACAB	
CSc1nncc(C)n1	39238708	XIMYORHJBOQKDO-UHFFFAOYSA-N	141.199	0.902	0	40	ACAB	
Nc1ccc(Cl)c(-n2cnnn2)c1	43493316	NTWYWKKVJLGTDT-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
CCCNC(=O)c1cnn(C)c1	70186945	NSYIESFHMDPJPX-UHFFFAOYSA-N	167.212	0.560	0	40	ACAB	
CC(C)(C)NC(=O)c1cc(N)n[nH]1	70646777	DAXAYAMIOHGQMB-UHFFFAOYSA-N	182.227	0.520	0	40	ACAB	
Nc1nc(F)cc(F)c1N	71255779	ASCPXWLJHXAGFP-UHFFFAOYSA-N	145.112	0.524	0	40	ACAB	
COC(=O)c1cccc([C@@H](N)CO)c1	72197722	KKARUQMLVLNEAR-VIFPVBQESA-N	195.218	0.465	0	40	ACAB	
COc1cc(C=O)ncn1	75118830	KENOCRSRAANEFH-UHFFFAOYSA-N	138.126	0.298	0	40	ACAB	
CN1[C@H]2CC[C@@H]1CC1(CNCCO1)C2	76636979	KJMZPZPZEAQKNB-ZACCUICWSA-N	196.294	0.602	0	40	ACAB	
NC(=S)c1ccncc1N	82046689	NVKAJXSGEVXGGX-UHFFFAOYSA-N	153.210	0.298	0	40	ACAB	
COc1n[nH]cc1C	82200741	QWIUBHUVCAXJGR-UHFFFAOYSA-N	112.132	0.727	0	40	ACAB	
Cc1cc(O)nc2nccn12	89229104	GVWALDUEYDNXOO-UHFFFAOYSA-N	149.153	0.743	0	40	ACAB	
CN(C)c1cccnc1N	95348334	JGTFSJOQKAWRQH-UHFFFAOYSA-N	137.186	0.730	0	40	ACAB	in-vitro
CN1CC[C@@H](C2OCCO2)C1	95936791	ZVGPTNYXIQBVKF-SSDOTTSWSA-N	157.213	0.311	0	40	ACAB	
CC(C)O[C@@H]1C[C@H]2CNCCN2C1	96511342	CWXZFBZXCHKUJR-VHSXEESVSA-N	184.283	0.458	0	40	ACAB	
CCOC(=O)/C=C(\NC)C(F)F	96529431	YAGZSLPDUMHSEV-PLNGDYQASA-N	179.166	0.918	0	40	ACAB	
CN(C)C[C@]12C=C[C@@H](C[C@H](O)C1)O2	100351482	UGZRZIIWQGWGKL-GUBZILKMSA-N	183.251	0.397	0	40	ACAB	
COC(=O)[C@H]1C(=O)[C@H]2C=C[C@@]1(C)O2	100644149	QYSBLDMBACXAQP-HCVRKRLWSA-N	182.175	0.072	0	40	ACAB	
CC(C)N1C[C@@H](N)[C@H](C)C1	101662443	GUDNKWNWSKSETH-HTQZYQBOSA-N	142.246	0.674	0	40	ACAB	in-vitro
Cc1nc(O)n(C2CCNCC2)n1	108335573	USQBXXFEWJNNLW-UHFFFAOYSA-N	182.227	0.217	0	40	ACAB	
OC1=CC=C[C@]2(O)S[C@@H]12	114095043	XJNHUSFVTDWFFU-WDSKDSINSA-N	142.179	0.802	0	40	ACAB	
CC[C@@H]1C[C@@H](OC)CN1	149352407	WMGQEVCVDFQTPL-RNFRBKRXSA-N	129.203	0.773	0	40	ACAB	
NC[C@H]1CCO[C@H]1C(F)F	225755638	COQNRXIMNMIAHU-RFZPGFLSSA-N	151.156	0.615	0	40	ACAB	
CC(C)(C)[C@@H]1CCNC(N)=N1	232510297	AJHPUCVFSDNKLN-LURJTMIESA-N	155.245	0.709	0	40	ACAB	
Cc1nn(C)c(C)c1[C@@H](O)CCO	242547695	KSMNWZGBYXDPJZ-QMMMGPOBSA-N	184.239	0.453	0	40	ACAB	
Cn1cnnc1CN1CCCC1	306679788	ITMYBBYHLAJHOZ-UHFFFAOYSA-N	166.228	0.411	0	40	ACAB	
CS(=O)(=O)NC1(C2CC2)CC1	307458272	DTEMKZISZQBGNB-UHFFFAOYSA-N	175.253	0.478	0	40	ACAB	
Cn1ncc2c1C[C@@H](C(N)=O)CCC2	575422871	DBVDZFMYVUFNRB-ZETCQYMHSA-N	193.250	0.400	0	40	ACAB	
c1nsnc1OC1CCNCC1	618254208	PKYFMFGIIYUEGE-UHFFFAOYSA-N	185.252	0.669	0	40	ACAB	
CCn1nnnc1-c1cncc(N)c1	685938078	JCQRRVUHOMIXNR-UHFFFAOYSA-N	190.210	0.337	0	40	ACAB	
NNC1=NCCN1Cc1ccccc1	159766	OCYXMWOUUKDNKA-UHFFFAOYSA-N	190.250	0.322	0	40	ACAB	
C[C@H](O)c1nc(C(N)=O)cs1	1611898	HACFHTFGKGFYDM-VKHMYHEASA-N	172.209	0.295	0	40	ACAB	
CCNC(=O)[C@@H](CC)CO	1690949	IKTUKSDLIJOHCG-LURJTMIESA-N	145.202	0.141	0	40	ACAB	
C/C=C(\C)C1(C)C(=O)NC(=O)NC1=O	1714530	ITHOKDWHQRDSAG-SNAWJCMRSA-N	196.206	0.325	0	40	ACAB	
CC(C)Cc1c[nH]c(=O)[nH]c1=O	1754794	XZBOWLOREASHJS-UHFFFAOYSA-N	168.196	0.262	0	40	ACAB	
CCN(CC)C(=S)NN	2507565	VHVCXPOTKXZFCZ-UHFFFAOYSA-N	147.247	0.076	0	40	ACAB	
CC1=N[C@H](C(=O)O)C[C@H]1C	4691877	DQFBEKMAPIHNQV-XINAWCOVSA-N	141.170	0.940	0	40	ACAB	
Cn1cc(-c2cc(C(=O)O)n[nH]2)cn1	6445039	SQTWDTBKAUXKHZ-UHFFFAOYSA-N	192.178	0.508	0	40	ACAB	
C[C@H]1N=NNN1C	6481676	MKBCQQNIHAUPNB-VKHMYHEASA-N	100.125	0.150	0	40	ACAB	
Cc1c(O)nc2n(c1=O)CCS2	8672868	WQPBRPUCNVJARO-UHFFFAOYSA-N	184.220	0.363	0	40	ACAB	
Nc1nc(C2CC2)ns1	12336612	PWMKMGJWPFSQIE-UHFFFAOYSA-N	141.199	0.998	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](O)/C=C/[C@@H](O)/C=C\C(=O)O1	14594569	MKPZLFSGCUYQEY-JKPBTABPSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
CC(=O)Nc1ccc(C(=O)O)nc1	14944675	WPZGIHCOKAJSHJ-UHFFFAOYSA-N	180.163	0.738	0	40	ACAB	in-vitro
CN(C)/C=C/C(=S)N(C)C	16163015	HZUKNCQGFLXMLZ-AATRIKPKSA-N	158.270	0.951	0	40	ACAB	
C[C@H](CCF)C(C(=O)O)C(=O)O	16926776	XYNQQZNFICHKSL-SCSAIBSYSA-N	178.159	0.768	0	40	ACAB	
Cc1ccnc2c(C(=O)O)cnn12	19414073	ZDHMVXYJWKLOQS-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
NC(=O)CCNCc1cccnc1	19736872	YPTSYWFJVWRLQY-UHFFFAOYSA-N	179.223	0.047	0	40	ACAB	
NCCc1ncco1	20417441	YENDQEKGPZVDJN-UHFFFAOYSA-N	112.132	0.176	0	40	ACAB	
C[C@H](NC(=O)c1ccoc1)C(=O)O	21958923	XXRQBMOHAAJSMT-YFKPBYRVSA-N	183.163	0.483	0	40	ACAB	in-vitro
CC(=O)c1cccc(CO)n1	21986414	HQJHOZUEJWJPKX-UHFFFAOYSA-N	151.165	0.777	0	40	ACAB	
CCCC[C@H](O)CN	26895001	PZOIEPPCQPZUAP-LURJTMIESA-N	117.192	0.496	0	40	ACAB	
CC(=O)O[C@H]1C(=O)O[C@H]2C=CC[C@@H]21	34596741	QNDUHPHZLOTUIJ-BIIVOSGPSA-N	182.175	0.420	0	40	ACAB	
Cc1ccn2cc(CN)nc2n1	38549152	KGRHXISGGVDCLF-UHFFFAOYSA-N	162.196	0.496	0	40	ACAB	
CNc1ncc(OC)cn1	39053343	IXZXVQOMXSEEPO-UHFFFAOYSA-N	139.158	0.527	0	40	ACAB	in-vitro
O=C(O)/C=C/C(F)F	66346669	IAXOWEBVJCVNQS-OWOJBTEDSA-N	122.070	0.892	0	40	ACAB	in-vitro
CC(C)[C@H](N)c1cc(=O)[nH]cn1	74336239	LHBDGPMPQZAVMU-QMMMGPOBSA-N	167.212	0.426	0	40	ACAB	
Cc1cnc2c(c1)NC(=O)CN2	74941765	CHTPIYCJJPAFFV-UHFFFAOYSA-N	163.180	0.754	0	40	ACAB	
O=C(O)C1=CCOCC1	75522777	UUPGEYZIICSRGQ-UHFFFAOYSA-N	128.127	0.418	0	40	ACAB	in-vitro
C[C@@H](C(=O)O)[C@@H](C)S(C)(=O)=O	75570020	XNHVFICHJQJJBO-RFZPGFLSSA-N	180.225	0.140	0	40	ACAB	in-vitro
C[C@@H]1CN[C@H](C(F)(F)F)CN1	77011966	XXGGQLZIMGIVTM-UHNVWZDZSA-N	168.162	0.499	0	40	ACAB	in-vitro
C1NC[C@@H]2CSC[C@@H]12	82411097	IELORWUAPRVYLB-PHDIDXHHSA-N	129.228	0.569	0	40	ACAB	
NC1(c2ncc[nH]2)CC1	82835754	CTVUAEFLSLBYRO-UHFFFAOYSA-N	123.159	0.358	0	40	ACAB	
C[C@H](O)CCNC1CCC1	82994153	SHYYHWDWRSCICZ-ZETCQYMHSA-N	143.230	0.899	0	40	ACAB	
CNCc1ccc(C(=O)O)cn1	83119960	FTOSEBCYINZLJU-UHFFFAOYSA-N	166.180	0.499	0	40	ACAB	
COCCC1(N)CCC1	83571298	AHGCSPNLZVXQFT-UHFFFAOYSA-N	129.203	0.904	0	40	ACAB	in-vitro
O[C@H]1CC[C@@H]2CC[C@H]1N2	84309762	AOYUQKRGAQMSJV-XVMARJQXSA-N	127.187	0.262	0	40	ACAB	
O=C(O)c1c(Cl)cc[nH]c1=O	85221885	IHLBCGVADAYUDV-UHFFFAOYSA-N	173.555	0.727	0	40	ACAB	
O=C1C[C@@H](C(=O)O)[C@@H](c2ccco2)O1	85394934	STQBFGBLEOTCHV-XRGYYRRGSA-N	196.158	0.968	0	40	ACAB	
O=C(O)C1(C(=O)O)CC(F)(F)C1	90685292	ZXXVJKROBCCHGL-UHFFFAOYSA-N	180.106	0.571	0	40	ACAB	
CNC(=O)[C@H]1CCC2(CCNCC2)C1	96227832	JFJWXHACSNBKLA-VIFPVBQESA-N	196.294	0.902	0	40	ACAB	
CCOC(=O)C1(F)[C@H]2CC(O)C[C@H]21	97758633	LRHUACLSEJLJOD-JDFUCDQSSA-N	188.198	0.659	0	40	ACAB	
CN1C[C@@H]2CC[C@@H](CN)C[C@H]2C1	102205361	KMKLGROJUUVCRC-UTLUCORTSA-N	168.284	0.923	0	40	ACAB	
OCC[C@H]1CCCCCN1	104459758	SCOAZWTYYSRFOB-MRVPVSSYSA-N	143.230	0.901	0	40	ACAB	in-vitro
COC1(CO)CC1	107323472	NNJYWHBHHWGUFF-UHFFFAOYSA-N	102.133	0.158	0	40	ACAB	
O=C1CCCc2[nH]ccc(=O)c21	196759744	RCYRGXOFTDOXQZ-UHFFFAOYSA-N	163.176	0.894	0	40	ACAB	
COc1ccn(C)c1C(=O)O	204198128	HTNGXAFMWFVWPH-UHFFFAOYSA-N	155.153	0.732	0	40	ACAB	
Cc1cncc(OC2CCNCC2)n1	221486102	NKDHOTSPDSQTGZ-UHFFFAOYSA-N	193.250	0.916	0	40	ACAB	
CCCNC(=O)c1cc(N)n(CC)n1	408715371	BBXODSRKAZSFJA-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	
Cc1nnc(CN2CC(F)(F)C2)o1	585379888	FEPFSKVBKONFCH-UHFFFAOYSA-N	189.165	0.829	0	40	ACAB	
OC(O)c1cc(Br)n[nH]1	953112814	CAJGPEIZCREOPI-UHFFFAOYSA-N	193.000	0.155	0	40	ACAB	
COC(=O)c1cc(OC)nc(OC)c1	76470	PNMCGZODGMPBCW-UHFFFAOYSA-N	197.190	0.885	0	40	ACAB	in-vitro
CCC(=O)Cc1cnccn1	1675675	HZFNSKIEYYLTCK-UHFFFAOYSA-N	150.181	0.998	0	40	ACAB	
CCCCn1[nH]c(=O)ccc1=O	1689719	QXCSFWKFVLOAQT-UHFFFAOYSA-N	168.196	0.337	0	40	ACAB	
Nc1ccc2c(c1)C(=O)C(=O)N2	2575252	NJTNUMGNMGRBNP-UHFFFAOYSA-N	162.148	0.404	0	40	ACAB	in-vitro
O=C(O)c1coc(CO)c1	14490206	ZEACFIAQNKKVPN-UHFFFAOYSA-N	142.110	0.470	0	40	ACAB	
Nc1cnc2nccn2c1	18555980	BJZJBQBKRGDTPE-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	in-vitro
NNCc1ccc(F)cc1F	19267642	JLJMIRMXLTZWOO-UHFFFAOYSA-N	158.151	0.928	0	40	ACAB	in-vitro
O=C(O)CNCC(F)(F)F	20376736	ULINGFKOGLHDJP-UHFFFAOYSA-N	157.091	0.223	0	40	ACAB	in-vitro
CCCn1c(=O)cc(Cl)[nH]c1=O	32299826	XDRPODAKNBYJMU-UHFFFAOYSA-N	188.614	0.600	0	40	ACAB	
CCN(CC)C[C@H]1CCCN1CCN	34248897	XNJRLXMJRMXNPJ-LLVKDONJSA-N	199.342	0.751	0	40	ACAB	
NC(=O)NCC1CCCC1	37258651	CXILIZHOBKFGHS-UHFFFAOYSA-N	142.202	0.845	0	40	ACAB	
O=C(O)C[C@H]1CCC[C@@H]1O	39275665	WWGSGBFRODAXAP-RITPCOANSA-N	144.170	0.622	0	40	ACAB	
Nc1ccn(-c2ccncc2)n1	40516785	MLFSNFJRILWAGF-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
CNC(=O)COc1ccc(N)c(F)c1	43472316	KDQOVWCRPNXLEI-UHFFFAOYSA-N	198.197	0.533	0	40	ACAB	in-vitro
COc1ccc(-n2cnnc2)c(N)c1	54405050	NKDTTXHZKXKDOI-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
O=C(O)[C@H]1CCN(c2ccncn2)C1	62133007	QNKJAJRPGSJOBG-ZETCQYMHSA-N	193.206	0.388	0	40	ACAB	
O=C1CC2(CCSCC2)CC(=O)N1	62950938	ALAHOSDUQDKKPX-UHFFFAOYSA-N	199.275	0.936	0	40	ACAB	
CCOC(=O)[C@@H]1CCOCC1=O	66347607	APAWJCZGOJKZPB-ZCFIWIBFSA-N	172.180	0.155	0	40	ACAB	in-vitro
F[C@@H]1OCCOC1(F)F	68591156	RYNFEJDFWOWJHY-GSVOUGTGSA-N	142.076	0.922	0	40	ACAB	
CC1=C(C)[C@@](C)(O)OC1=O	72115183	QCXQZXGUFOMZPQ-ZETCQYMHSA-N	142.154	0.588	0	40	ACAB	in-vitro
CC(C)NC(=O)c1c(N)cnn1C	75907855	NXZIKNJDDCSUFG-UHFFFAOYSA-N	182.227	0.141	0	40	ACAB	
O[C@H]1CC[C@H](F)C1	76570110	PYHNSBDAZSAIRU-WHFBIAKZSA-N	104.124	0.869	0	40	ACAB	
O=C(O)C1CC2(CCNC2)C1	76590632	JQCRUNOOEZBCLL-UHFFFAOYSA-N	155.197	0.461	0	40	ACAB	
O=C(O)[C@@H]1COCCC1(F)F	76595314	MBNRUHXULBVZTI-BYPYZUCNSA-N	166.123	0.743	0	40	ACAB	
Nc1cc(-c2ccc[nH]2)n[nH]1	83962350	SRVDLLRWMJNCFU-UHFFFAOYSA-N	148.169	0.987	0	40	ACAB	
O=C(O)[C@H]1CCC2(CCC2)N1	84304487	FWDYSHUATQNBEN-ZCFIWIBFSA-N	155.197	0.746	0	40	ACAB	
C[C@H](C(=O)O)[C@H](O)C(F)(F)F	84332310	TUPUVOWVISMVGN-HRFVKAFMSA-N	172.102	0.630	0	40	ACAB	
CC(C)c1nn(C)c(N)c1N	85021919	YUCKYLJJJATPKX-UHFFFAOYSA-N	154.217	0.708	0	40	ACAB	
O=C(O)[C@H](CO)n1cccc1	85225686	MSPVLXCORBFJBJ-LURJTMIESA-N	155.153	0.106	0	40	ACAB	
O=c1[nH]c2ccc3nccnc3c2[nH]1	85399311	ONTWBPKYQYGRDG-UHFFFAOYSA-N	186.174	0.799	0	40	ACAB	
CNC(=N)[C@H](C)OC	86591418	PLWUPFGAJXCPSH-BYPYZUCNSA-N	116.164	0.218	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2C(=O)CCC[C@H]2N1	95951333	CNALBBGKYSDUIL-FSDSQADBSA-N	183.207	0.171	0	40	ACAB	
NCc1ccc(OC2COC2)nc1	96526634	LTEXNEWSNXTVTH-UHFFFAOYSA-N	180.207	0.318	0	40	ACAB	
O[C@H]1C[C@H]2C=C[C@H]1C2	100112084	MKOSBHNWXFSHSW-ACZMJKKPSA-N	110.156	0.943	0	40	ACAB	
CC(=O)O[C@H]1[C@H]2CC[C@H](C2)[C@@H]1O	102772384	MSCBGXHSESXOII-XGEHTFHBSA-N	170.208	0.709	0	40	ACAB	
OCCCCCCOCCO	138619912	XMGOQIGTDPPHMZ-UHFFFAOYSA-N	162.229	0.548	0	40	ACAB	
C[C@@H]1CC[C@@H](O)[C@H]1N	147584823	ZKTRHNWSXTXDAT-PBXRRBTRSA-N	115.176	0.105	0	40	ACAB	
CC[C@@H](CCCNC#N)NC#N	198547666	DPGRTXOJXGLJMU-QMMMGPOBSA-N	166.228	0.687	0	40	ACAB	
C[C@H]1CNCC[C@H]1F	215839843	QWGMFAONKCPGHV-NTSWFWBYSA-N	117.167	0.954	0	40	ACAB	
O=C(O)C(F)(F)[C@@H]1CCOC1	219390026	ZYFGRURIQBHJFR-SCSAIBSYSA-N	166.123	0.743	0	40	ACAB	
COC(=O)C12CCC(CN)(C1)C2	306145433	FGONNGGMDRKUIR-UHFFFAOYSA-N	169.224	0.679	0	40	ACAB	
CCn1ncc2c(C)n(C)nc2c1=O	634584654	JMNUTCARCCSICJ-UHFFFAOYSA-N	192.222	0.458	0	40	ACAB	
CCC[C@@H](CC(=O)O)[C@H](N)C(=O)O	1631041	SJDAMSWTMYTHNO-FSPLSTOPSA-N	189.211	0.289	0	40	ACAB	
CSCC[C@@H](C(=O)O)N(C)C	1677421	FLEXUHXAXRFRAU-LURJTMIESA-N	177.269	0.754	0	40	ACAB	in-vitro
CC(=O)N[C@H]1CCCC[C@@H]1NC(C)=O	1685005	MZYLAHHTXWRMOL-UWVGGRQHSA-N	198.266	0.570	0	40	ACAB	
CN[C@H]1CCCC[C@@H]1O	1765711	HILGAVODIXBHHR-BQBZGAKWSA-N	129.203	0.509	0	40	ACAB	in-vitro
N[C@@H](C=C(Cl)Cl)C(=O)O	2584417	VESBKASINHSCET-REOHCLBHSA-N	169.995	0.717	0	40	ACAB	
Cc1n[nH]c2c(N(C)C)ncnc12	4353392	JVWZMIBHARTBJO-UHFFFAOYSA-N	177.211	0.727	0	40	ACAB	
Cc1nn(C)c(N)c1N=O	5410892	BFDHFTPYXYUYFL-UHFFFAOYSA-N	140.146	0.709	0	40	ACAB	
COC(=O)C[C@H]1CSCC1=O	6379348	POJFXYRWPYCRJC-YFKPBYRVSA-N	174.221	0.482	0	40	ACAB	
O=C(CO)NC1CCCCC1	11638815	MFHIZWMCMCAPLQ-UHFFFAOYSA-N	157.213	0.428	0	40	ACAB	in-vitro
Cc1ncc(C=O)c(C=O)c1O	13542373	XTJPEQUVPCOTEZ-UHFFFAOYSA-N	165.148	0.721	0	40	ACAB	
CNC(=O)[C@@H](N)CC(C)C	19509929	LIBDTAYIDBPBRN-LURJTMIESA-N	144.218	0.106	0	40	ACAB	in-vitro
Cn1nc([C@H]2CCNC2)cc1CCO	19686673	FRJNFVPCWHAKSX-QMMMGPOBSA-N	195.266	0.032	0	40	ACAB	
COC(=O)[C@H](C)C(=O)c1cnccn1	34484708	TVMXIGKZHSBQIP-ZCFIWIBFSA-N	194.190	0.468	0	40	ACAB	
NCCSC(F)F	37035992	LPZNARIAAJUWRX-UHFFFAOYSA-N	127.159	0.901	0	40	ACAB	
CC1(C)CCC(=O)NC1	38941962	LZDUSDGRALPEID-UHFFFAOYSA-N	127.187	0.923	0	40	ACAB	in-vitro
CN[C@H]1CCN(C)C[C@H]1C	39079041	RKKFHLLWOCTYCM-SFYZADRCSA-N	142.246	0.546	0	40	ACAB	in-vitro
N=C(N)c1c(N)cccc1F	39088545	FGLHGYFETAMVPK-UHFFFAOYSA-N	153.160	0.692	0	40	ACAB	
c1nc2c([nH]1)CNC2	39132594	DHSAAWDYDOKDGX-UHFFFAOYSA-N	109.132	0.013	0	40	ACAB	
CC[C@H](N)CCO	44232448	GMQNGMZJGKHTIA-YFKPBYRVSA-N	103.165	0.106	0	40	ACAB	in-vitro
Cn1cncc1[C@@H]1CCNC1	72187582	XUZOJBKLPWHWMM-SSDOTTSWSA-N	151.213	0.497	0	40	ACAB	
C[C@H]1CNC2=CC=CNC2=N1	74942587	LXLGRFMEIDKBOZ-LURJTMIESA-N	149.197	0.377	0	40	ACAB	in-vitro
CN(C)c1ncc(C=O)n1C	75561306	MKUFYSSAOGGRMX-UHFFFAOYSA-N	153.185	0.299	0	40	ACAB	in-vitro
O=C1C[C@@H](c2ccc(O)cc2)CN1	75567275	CILOYCYHUWAHRB-MRVPVSSYSA-N	177.203	0.996	0	40	ACAB	
CN1CCC[C@@H]1COCCO	79390579	AHFWNAIOFRCEGY-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	
CN1C[C@H](CN)[C@H](c2ccco2)C1	82872901	JXEZYJBAZKLSKS-DTWKUNHWSA-N	180.251	0.884	0	40	ACAB	
NCC1([C@@H](O)[C@@H]2CCCO2)CCC1	85396497	LUQBIESYCPTVRL-IUCAKERBSA-N	185.267	0.655	0	40	ACAB	
C1CC2(CCN1)CCN2	91690550	NHJZLTUVYSLGRQ-UHFFFAOYSA-N	126.203	0.102	0	40	ACAB	
CC[C@@]1(O)CN2CCC1CC2	95097602	SCINJEOLMTZRNB-SECBINFHSA-N	155.241	0.853	0	40	ACAB	
CC(C)[C@H](N)c1ncn(C)n1	95534814	APSYCXKBRQKXHL-LURJTMIESA-N	154.217	0.471	0	40	ACAB	
CCN(CC)C[C@H]1C[C@@H]1CN	96509438	YZJZGGFKTLZDEL-RKDXNWHRSA-N	156.273	0.923	0	40	ACAB	
Cn1c(=O)cnc2c(Cl)ncnc21	96510691	DMLDKKGVSLOQDZ-UHFFFAOYSA-N	196.597	0.377	0	40	ACAB	
O=C1C[C@H]2CC[C@H]1CC2=O	100436435	WMJKUNDVKHUCMV-OLQVQODUSA-N	138.166	0.945	0	40	ACAB	
O=C1[C@H]2C[C@@H]2C2(OCCO2)[C@H]2C[C@H]12	101048361	BXEPXNJZQDKLGV-XAMCCFCMSA-N	180.203	0.584	0	40	ACAB	
NCC1[C@@H]2CCC[C@@H]12	104644064	QFWULHZMHICFSN-PHDIDXHHSA-N	111.188	0.991	0	40	ACAB	
Cc1cc(C(=O)O)c(O)c(=O)[nH]1	107121821	SGGMLHTWDRJTCW-UHFFFAOYSA-N	169.136	0.087	0	40	ACAB	
C[C@@H]1CCc2c(n[nH]c2O)N1	110757625	UJRPINOKTUPTLJ-SCSAIBSYSA-N	153.185	0.862	0	40	ACAB	
CN1CCC2(CC[C@H]2N)CC1	142847819	CRVZHKIXTZELOY-MRVPVSSYSA-N	154.257	0.820	0	40	ACAB	
NC[C@@H]1CCOCC1(F)F	213671537	FFVBVXMFKTZKBN-YFKPBYRVSA-N	151.156	0.617	0	40	ACAB	
O=C1C[C@H]2C(=O)C[C@@H]3C(=O)C[C@H]1[C@H]32	247787945	AIVBTFLUSREYRO-XTWHOAMZSA-N	178.187	0.370	0	40	ACAB	
CC(C)Oc1nn(C)cc1CN	256052142	MBDBSDUJWJLCCS-UHFFFAOYSA-N	169.228	0.666	0	40	ACAB	
CCn1ccc(NN)n1	300870570	KREZLVQDKZOBGP-UHFFFAOYSA-N	126.163	0.189	0	40	ACAB	
C[n+]1ccc(C(=O)O)cc1S	335025	WYFWJKTXOTZAPL-UHFFFAOYSA-O	170.213	0.498	0	40	ACAB	
CCCC1=C2C=CC=[N+]2CCN1N	337519	HUZYPZQBAIEBPH-UHFFFAOYSA-N	178.259	0.841	0	40	ACAB	
COC(=O)N1CCc2c([nH]oc2=O)C1	1567448	GDHPSHPHAQENBS-UHFFFAOYSA-N	198.178	0.092	0	40	ACAB	
COC(=O)c1cc(Cl)nc(N)n1	1677179	FLKRTPIQMUGYRO-UHFFFAOYSA-N	187.586	0.499	0	40	ACAB	
CC(C)CN(C)CC(=O)O	1677388	BCMOCODTHZYPEI-UHFFFAOYSA-N	145.202	0.659	0	40	ACAB	
CN(C)CCSCCO	1736529	CHTMWEOOCHRCKO-UHFFFAOYSA-N	149.259	0.274	0	40	ACAB	in-vitro
CCOC(=O)c1nc(C)cnc1N	1769587	ZMGYFTNPSXEZNE-UHFFFAOYSA-N	181.195	0.544	0	40	ACAB	
CC[C@@H](C)Nc1nc(=O)[nH]nc1C	1810499	ADULRXPYZWSYGC-RXMQYKEDSA-N	182.227	0.684	0	40	ACAB	
NC(=O)C(=O)Nc1ccccc1	3072894	KWKRTNFTBCZAGB-UHFFFAOYSA-N	164.164	0.110	0	40	ACAB	
O=C1OCc2cc(O)cc(O)c21	13328559	MASWIRTUXFZGAF-UHFFFAOYSA-N	166.132	0.768	0	40	ACAB	biogenic
CC[C@@H](C)NC(=S)NC	13820895	MMUYYVXGUFUFQK-RXMQYKEDSA-N	146.259	0.879	0	40	ACAB	
Nc1nccc2c1CCNC2	24624486	ZLWGOPUDEVCLQX-UHFFFAOYSA-N	149.197	0.310	0	40	ACAB	in-vitro
COc1c(N)cc(C(=O)O)cc1N	26508485	AGQJILUJQBIOCI-UHFFFAOYSA-N	182.179	0.558	0	40	ACAB	
COC(=O)C1(F)CCNCC1	32915041	PDSCNOUWHCVUQV-UHFFFAOYSA-N	161.176	0.251	0	40	ACAB	
O=c1[nH]ncc2ccsc12	34265404	AKSHAFWAEINGQL-UHFFFAOYSA-N	152.178	0.985	0	40	ACAB	
CCN1CCNC1=O	34518795	NSPYRFXQDUFQOM-UHFFFAOYSA-N	114.148	0.032	0	40	ACAB	in-vitro
O=C(O)CCc1cn2cccnc2n1	34929188	NJQSQSWSNPCGKB-UHFFFAOYSA-N	191.190	0.747	0	40	ACAB	
OCc1ccc2c(c1)OCCN2	36238444	JQVWLJMVVVEKNS-UHFFFAOYSA-N	165.192	0.983	0	40	ACAB	
OCCNCC1CCC1	37180587	SLDLINCGELPNKR-UHFFFAOYSA-N	129.203	0.368	0	40	ACAB	
CCC(CC)(NC)C(N)=O	37869805	HNGVJCJFMBRZNZ-UHFFFAOYSA-N	144.218	0.250	0	40	ACAB	
CC(C)(C)[C@@H](N)CN	39211935	KKMKAWJAGGJWTJ-YFKPBYRVSA-N	116.208	0.319	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C2CCC(CC2)[C@@H]1N	39219939	KNPLGHZLVZHFSD-YNTFGVKOSA-N	183.251	0.923	0	40	ACAB	
Cc1cc[nH]c(=O)c1C	39406682	KJFYQQHJMMWTPL-UHFFFAOYSA-N	123.155	0.992	0	40	ACAB	
CCc1cc(C(=O)OC)nn1C	40539427	ODDYYVJKFBWQFL-UHFFFAOYSA-N	168.196	0.769	0	40	ACAB	
NCC[S@@](=O)Cc1ccccc1	40954786	TXOQYDGOZNSRSH-LBPRGKRZSA-N	183.276	0.894	0	40	ACAB	in-vitro
CC(=O)C/C=C/C(=O)O	45329612	XQAHOFAHGMZYNU-DUXPYHPUSA-N	128.127	0.606	0	40	ACAB	
CCC[C@H](C)[C@@H](N)CO	49954478	DNJLOOKMUZMYJY-BQBZGAKWSA-N	131.219	0.742	0	40	ACAB	
CCN[C@@H](CC)CN	50270218	TZGWVMCBTLZVCS-LURJTMIESA-N	116.208	0.333	0	40	ACAB	
O=C(c1ccc(O)nn1)N1CCCC1	70222916	LKWPHRALGXQZLK-UHFFFAOYSA-N	193.206	0.418	0	40	ACAB	
CC(C)[C@]1(O)CCCNC1	82462216	VCEXLAUZOSTXSQ-QMMMGPOBSA-N	143.230	0.757	0	40	ACAB	
Cc1cc([C@@H]2CNCCO2)nc(C)n1	82892846	PZNFYAOVFPNKOI-JTQLQIEISA-N	193.250	0.754	0	40	ACAB	
Cc1nsc(O[C@H]2CCCNC2)n1	83649459	LEYSHQQQTNXGOV-ZETCQYMHSA-N	199.279	0.977	0	40	ACAB	
Nc1ncc2c(n1)CC[C@H](C(=O)O)C2	84249263	RRIUEYSRNRECET-YFKPBYRVSA-N	193.206	0.248	0	40	ACAB	
C[C@@H]1C[C@@H]1CCN	84253922	WSRSPJKCIMNPIK-RITPCOANSA-N	99.177	0.991	0	40	ACAB	
O[C@H]1CCCN([C@@H]2CCCNC2)C1	86410443	VLHVFQLTMXOXJI-ZJUUUORDSA-N	184.283	0.195	0	40	ACAB	
O=C(NC1COC1)c1cccnc1	87195963	MWQQKEWXUGIJFU-UHFFFAOYSA-N	178.191	0.210	0	40	ACAB	
Nc1ccc(F)c2c1CNC2=O	89211198	SPKQCTXTQBPPEG-UHFFFAOYSA-N	166.155	0.651	0	40	ACAB	
CCOC(=O)c1c(C=O)c(C)nn1C	90470938	WQMZIRBECAVHHJ-UHFFFAOYSA-N	196.206	0.718	0	40	ACAB	
C[C@H]1c2ncc(O)cc2C(=O)N1C	91305559	XRCSACKTFYXDGY-YFKPBYRVSA-N	178.191	0.934	0	40	ACAB	
O=C(O)COCC1CCNCC1	96378670	ABPKXNOXJUIAGH-UHFFFAOYSA-N	173.212	0.087	0	40	ACAB	
CNC[C@@]12C=C[C@H](C[C@H](O)C1)O2	100643009	ZBJWBKMYJBMAQK-DJLDLDEBSA-N	169.224	0.054	0	40	ACAB	
COCCN(C)c1nc(N)cs1	103694456	QNNRFVQZLHOSGA-UHFFFAOYSA-N	187.268	0.808	0	40	ACAB	
COP(=O)(C[C@H](C)NN)OC	104561004	AQBKHEQEXUYFJI-YFKPBYRVSA-N	182.160	0.324	0	40	ACAB	
O=C1C[C@]2(C(=O)O)CCCC[C@@H]2N1	107129224	RLMDDKLJTIBXGL-IMTBSYHQSA-N	183.207	0.520	0	40	ACAB	
COCCCN[C@H]1CCCC[C@H]1N	218852541	LEXVOHRGLDYUBO-ZJUUUORDSA-N	186.299	0.882	0	40	ACAB	
NC1C[C@@H]2CC[C@@H](C1)C21OCCO1	225755956	FFKCNTBAGHVZEZ-YUMQZZPRSA-N	183.251	0.877	0	40	ACAB	
CCOC(=O)[C@@]1(C)CCC(=O)CO1	606302264	AAZSAVAVVZVNRC-SECBINFHSA-N	186.207	0.688	0	40	ACAB	
CN(C(=O)C1CC1)[C@@H]1CC[C@@]1(C)O	1775972068	CPUINNWWOHLJCS-PSASIEDQSA-N	183.251	0.768	0	40	ACAB	
C1CSC(N2CCOCC2)=N1	1589989	DSGRXQURCNJNBJ-UHFFFAOYSA-N	172.253	0.421	0	40	ACAB	
CCC[C@@](C)(CO)COC(N)=O	1700894	YLMQVJBJTFVYNN-QMMMGPOBSA-N	175.228	0.880	0	40	ACAB	in-vitro
NC(=O)COc1ccc(F)cc1F	1732334	ICSWDOWFZFZVFU-UHFFFAOYSA-N	187.145	0.829	0	40	ACAB	
C[n+]1ccccc1C=O	1740513	LSWSHWRYBLFJME-UHFFFAOYSA-N	122.147	0.324	0	40	ACAB	
C[C@@H](O)C[C@H]1CC(=O)CCC1=O	1744429	XVXYQQCIFJZOLO-RQJHMYQMSA-N	170.208	0.696	0	40	ACAB	
NC(=O)[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)O	4828002	VVIRPKPFCUBDFV-FKSUSPILSA-N	195.218	0.385	0	40	ACAB	
Cc1nccnn1	6072178	RQAQLPFCVVKMSH-UHFFFAOYSA-N	95.105	0.180	0	40	ACAB	in-vitro
C[C@@H]1CC[C@@H](C(=O)O)CN1	13512908	ITWDDDADSFZADI-PHDIDXHHSA-N	143.186	0.459	0	40	ACAB	in-vitro
CCSc1nnc(CCN)n1C	13564625	BUODRDPYHHLZEK-UHFFFAOYSA-N	186.284	0.428	0	40	ACAB	
NC(=O)/C=C\c1ccco1	16892204	XSVYCXHKWNFZLL-ARJAWSKDSA-N	137.138	0.778	0	40	ACAB	
NC(=O)c1n[nH]c2c1CCCC2	19792788	YAEKCJDZRSHZSN-UHFFFAOYSA-N	165.196	0.387	0	40	ACAB	
C[C@@H]1CN(C)CC[C@@H]1N	22130072	WLFDKDVGHUCVFY-RQJHMYQMSA-N	128.219	0.285	0	40	ACAB	in-vitro
Nc1ncn2c1CCCC2	26046794	LKIDTXAPPFZFBP-UHFFFAOYSA-N	137.186	0.802	0	40	ACAB	
N[C@H]1CCN(Cc2ccccn2)C1	31996480	YIALOSPTKOFOPE-VIFPVBQESA-N	177.251	0.615	0	40	ACAB	
CO/C=C\C(=O)OC	33362819	AUTCCPQKLPMHDN-ARJAWSKDSA-N	116.116	0.320	0	40	ACAB	
CNCCCNC(=O)C1CCC1	36279615	GPXJHCCTEQKWCG-UHFFFAOYSA-N	170.256	0.512	0	40	ACAB	in-vitro
Nc1ncn(Cc2ccncc2)n1	37730078	DSDURPNDVJVFRA-UHFFFAOYSA-N	175.195	0.304	0	40	ACAB	in-vitro
O=Cc1ccc(C=O)nc1	38881653	GVWYIGSUECJNRM-UHFFFAOYSA-N	135.122	0.707	0	40	ACAB	
CNC(=O)c1ccccc1C=O	39063482	VWBDIKTZQBRUKW-UHFFFAOYSA-N	163.176	0.859	0	40	ACAB	
O=C(O)CCc1nncs1	39140580	WZOLHHGBNBCABN-UHFFFAOYSA-N	158.182	0.555	0	40	ACAB	
O=C1C[C@@H](c2cccc(O)c2)N1	44256616	HTVKZVAVOZIIGK-QMMMGPOBSA-N	163.176	0.953	0	40	ACAB	
COC(=O)c1cnc(N)c(C)c1	54967305	GPVPKANRTZUMRQ-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
OC[C@H]1CNC(c2ccccc2)=NO1	57218457	CFFSRARAJZRPKG-SECBINFHSA-N	192.218	0.329	0	40	ACAB	in-vitro
CC(=N)N(C)C	62987097	PAXRVGDTBDATMF-UHFFFAOYSA-N	86.138	0.545	0	40	ACAB	in-vitro
Nc1ccc(C(=O)O)c(O)n1	71255676	COSWKLWZYBHXPF-UHFFFAOYSA-N	154.125	0.068	0	40	ACAB	
CCC(=O)N1CC[C@@H](N)[C@@H](C)C1	74942755	FTXFVAJXLNRRQU-JGVFFNPUSA-N	170.256	0.592	0	40	ACAB	in-vitro
C[C@H]1CN[C@@H](C(F)(F)F)CN1	77011975	XXGGQLZIMGIVTM-CRCLSJGQSA-N	168.162	0.499	0	40	ACAB	in-vitro
COC[C@@H]1CCCN1CCN	79391972	JYPKZINBXLSDDO-QMMMGPOBSA-N	158.245	0.056	0	40	ACAB	
NCc1nc2c([nH]1)CCCC2	95202008	IEFCJVGEAYNCMD-UHFFFAOYSA-N	151.213	0.747	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@@H](N)CO1	95743260	DPHUSCGJQGFYGW-RQJHMYQMSA-N	173.212	0.056	0	40	ACAB	
O=C(O)[C@]12CC[C@@H](CC1=O)C2	100760239	ZKMOOBXRINLMKZ-XNCJUZBTSA-N	154.165	0.830	0	40	ACAB	
CNCC1(C(=O)O)CC1	107156106	ZXWYAZUAPCOCRF-UHFFFAOYSA-N	129.159	0.071	0	40	ACAB	
OC[C@H]1C[C@H]2CC[C@H]1O2	139621600	VCNMKDHFISMVQL-FSDSQADBSA-N	128.171	0.546	0	40	ACAB	
Cc1ccc([C@@H]2CN(C)C[C@H]2N)o1	216435439	AKEHHWOHPGUYOD-RKDXNWHRSA-N	180.251	0.944	0	40	ACAB	
CCOc1ncccc1NN	225739534	DTUJJFLIMOGLSP-UHFFFAOYSA-N	153.185	0.766	0	40	ACAB	
O[C@H]1CC[C@@H]2C[C@@H]3CCCN2[C@H]13	225801644	NXSOMMRCZJDQIH-JXUBOQSCSA-N	167.252	0.994	0	40	ACAB	
Fc1cccc2ncnn12	238555492	DFJMIUHQBQOPSL-UHFFFAOYSA-N	137.117	0.868	0	40	ACAB	
Oc1n[nH]c2ccncc12	1561727	REJIEQCCTGTBQO-UHFFFAOYSA-N	135.126	0.664	0	40	ACAB	
C[C@]1(C2CCCC2)NC(=O)NC1=O	1695226	YACTYIAGTKDMPW-SECBINFHSA-N	182.223	0.775	0	40	ACAB	in-vitro
CN1[C@@H]2CSC[C@@H]1CC(O)C2	1721857	DSYHKDDLZXNWCG-BQBZGAKWSA-N	173.281	0.557	0	40	ACAB	
O=C1NC(=O)N(C2CCCC2)C1=O	3298507	RVMONZOKUDHZTA-UHFFFAOYSA-N	182.179	0.007	0	40	ACAB	in-vitro
C[C@@H](N)c1ccn(C)n1	4519994	IZJQTFALMLLZQJ-RXMQYKEDSA-N	125.175	0.440	0	40	ACAB	in-vitro
COCCC[C@@H](O)CNC(C)C	5455506	FSFAZMPQPPVDQZ-SECBINFHSA-N	175.272	0.772	0	40	ACAB	
CCS(=O)(=O)NC(C)C	6048731	QKYMUUKIEKQBFW-UHFFFAOYSA-N	151.231	0.334	0	40	ACAB	
Cc1cc(COCCC(=O)O)no1	12398802	VVYVOTOMNKKALM-UHFFFAOYSA-N	185.179	0.974	0	40	ACAB	
CNC(=S)Nc1cnccn1	13784812	DQEJMXPKCHSHQA-UHFFFAOYSA-N	168.225	0.393	0	40	ACAB	
CNc1nccnc1C1CCNCC1	19686586	HSTIJOGYKYKRDT-UHFFFAOYSA-N	192.266	0.985	0	40	ACAB	
O=C(O)c1cnsc1C(=O)O	19801460	OUXPIMUWLUOQEU-UHFFFAOYSA-N	173.149	0.540	0	40	ACAB	
COC(=O)c1cc(N)c[nH]1	20282445	ROLAJBYPBHAJMH-UHFFFAOYSA-N	140.142	0.384	0	40	ACAB	in-vitro
N[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)O	21289576	UAPXYUKCIJKJOE-BGPJRJDNSA-N	141.170	0.054	0	40	ACAB	
CON(C)C(=O)C1CCNCC1	22113892	RARJJNXVBNIOKD-UHFFFAOYSA-N	172.228	0.006	0	40	ACAB	in-vitro
CC(C)CN(CC(=O)O)N=O	31637734	LCLQFEQKRYHFCR-UHFFFAOYSA-N	160.173	0.710	0	40	ACAB	
c1cc(C2=NCCO2)ccn1	32137626	RUWXYKQDMLEAPE-UHFFFAOYSA-N	148.165	0.858	0	40	ACAB	
C=Cn1ccnc1CO	32184549	BJIUWZYBYKQRSZ-UHFFFAOYSA-N	124.143	0.476	0	40	ACAB	in-vitro
CC(C)CC[C@@H](O)CO	34514924	PTXXRZSKRORMHV-SSDOTTSWSA-N	132.203	0.776	0	40	ACAB	
CC(=O)Nc1cn[nH]c1	35238753	XVFATADJUMUMNW-UHFFFAOYSA-N	125.131	0.368	0	40	ACAB	in-vitro
CCS(=O)(=O)CCCC(=O)O	35319898	WJFMVSIELVXXJC-UHFFFAOYSA-N	180.225	0.286	0	40	ACAB	
CN(C)c1cnc(C=O)cn1	39062056	WGBUHWXYSOLFEW-UHFFFAOYSA-N	151.169	0.355	0	40	ACAB	
O=P(O)(O)Cc1ccncc1	39275105	FMAPICFMLRVVSP-UHFFFAOYSA-N	173.108	0.759	0	40	ACAB	in-vitro
CN[C@@H]1Cc2ccccc2[C@@H]1O	39381410	MVXMWBCEMDLFPP-ZJUUUORDSA-N	163.220	0.864	0	40	ACAB	
COCCCOC[C@@H]1CCNC1	42772109	LIAIVOQFQLFIMI-SECBINFHSA-N	173.256	0.649	0	40	ACAB	
C1CNC[C@H](NC2CC2)C1	43323583	ZMIGJHHQCUHNJJ-MRVPVSSYSA-N	140.230	0.490	0	40	ACAB	
O=C(C1CCC1)N1CC[C@@H](O)C1	61704260	FJMGYBCWBAKQLZ-MRVPVSSYSA-N	169.224	0.380	0	40	ACAB	
NC[C@@H]1COc2cc(O)ccc2C1	64874259	AZXQBPPRVAUDMS-SSDOTTSWSA-N	179.219	0.902	0	40	ACAB	
CCNC(=O)N1CCC1	71806542	IYXCXVJHLUYQDO-UHFFFAOYSA-N	128.175	0.422	0	40	ACAB	
N[C@@H]1CCCn2cnnc21	72206520	ZMBQWCQPPNIAJC-RXMQYKEDSA-N	138.174	0.072	0	40	ACAB	in-vitro
NC[C@@H](CO)C1CCCC1	72210242	ZATZEOUVAFBJPN-QMMMGPOBSA-N	143.230	0.744	0	40	ACAB	
CNc1ccc(CO)c(C)n1	72224091	WIKVAMJXSJQGHE-UHFFFAOYSA-N	152.197	0.924	0	40	ACAB	
COc1c(CC(=O)O)cnn1C	72226172	YPHNWWSAQGONJP-UHFFFAOYSA-N	170.168	0.056	0	40	ACAB	
COC(=O)c1ccc(C(=O)O)n1C	75576185	NHERZEGAVIIVOX-UHFFFAOYSA-N	183.163	0.510	0	40	ACAB	
O=C(O)C1CC2(CCNCC2)C1	75824179	AIUURUPEPJRTSD-UHFFFAOYSA-N	169.224	0.851	0	40	ACAB	
COC(=O)c1nc(C(=O)O)cs1	75852270	COKXDXWVDHGSHT-UHFFFAOYSA-N	187.176	0.628	0	40	ACAB	
CC(C)(C)N1CC[C@@H](O)C1	77260436	FOETXFLONXERFX-SSDOTTSWSA-N	143.230	0.852	0	40	ACAB	
CC(C)NC(=O)N1CC[C@@H]2CNC[C@@H]21	77439422	NDYCOZOMJNUSQA-BDAKNGLRSA-N	197.282	0.398	0	40	ACAB	
C[C@@H]1NCCOC1(C)C	78210684	UOIGEGHPYLYHLR-LURJTMIESA-N	129.203	0.773	0	40	ACAB	in-vitro
O=c1ccn(CC2CCCC2)c(=O)[nH]1	82614928	DADCIZIRENCZCB-UHFFFAOYSA-N	194.234	0.727	0	40	ACAB	
CC1(C)C[C@H](C(=O)O)CCN1	84237564	ZDTBGMBGMQVBNM-ZCFIWIBFSA-N	157.213	0.849	0	40	ACAB	
CC(C)NC(=O)OC1CNC1	86230770	ZMSIIICZVIHEDO-UHFFFAOYSA-N	158.201	0.093	0	40	ACAB	in-vitro
NC[C@@H]1C(=O)NCc2ccccc21	90608722	DCHKRQJIWCCBNV-VIFPVBQESA-N	176.219	0.359	0	40	ACAB	
Nc1cn2ccncc2n1	95642748	SHTYVPZQTIYWOJ-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
CC(C)(C)OC(=O)n1cnc(N)n1	95883720	FJXSRCUWKNZLHE-UHFFFAOYSA-N	184.199	0.644	0	40	ACAB	in-vitro
CN1[C@@H]2CC[C@@H]1CC(=O)C2	100002170	QQXLDOJGLXJCSE-RNFRBKRXSA-N	139.198	0.812	0	40	ACAB	biogenic,in-vitro
O=C1C2C[C@@H]3C1[C@H]3C2	100011841	ITDQUAQMICQLER-CHJPALPBSA-N	108.140	0.841	0	40	ACAB	
CN1[C@H]2CC[C@H]1CC1(CNCCO1)C2	106574165	KJMZPZPZEAQKNB-UWVGGRQHSA-N	196.294	0.602	0	40	ACAB	
NC[C@]1(O)CCc2cc(F)ccc21	107413013	XDGGHCFIHUIYGR-SNVBAGLBSA-N	181.210	0.918	0	40	ACAB	
CN[C@@H]1CCOC[C@@H]1F	144824528	KNIHUQZEHNEUHH-NTSWFWBYSA-N	133.166	0.333	0	40	ACAB	
N[C@H]1C2CCC(CC2)[C@@H]1N	145230265	ATWXWUKNXUEHLH-GHNGIAPOSA-N	140.230	0.461	0	40	ACAB	
CC[C@@H]1C[C@@H](O)CN1CCF	217875173	MXKKVEPSYNPNCA-HTQZYQBOSA-N	161.220	0.801	0	40	ACAB	
OCc1cnncc1C(F)(F)F	225756622	UYFIYYYVUTUNJF-UHFFFAOYSA-N	178.113	0.988	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@@]1(C)CC[C@H]2O	242495686	GLLBKCIHHHKWOP-OPRDCNLKSA-N	183.251	0.768	0	40	ACAB	
CNc1cn2cccnc2n1	675082125	DHEMBIIVCVRCBO-UHFFFAOYSA-N	148.169	0.771	0	40	ACAB	
C[C@@H](O)CNc1ncnc2[nH]cnc12	213817	VWQPVBTWPGJMKM-RXMQYKEDSA-N	193.210	0.146	0	40	ACAB	
CN(CC(=O)O)Cc1ccco1	1677386	VOVYGRZZOYLQDY-UHFFFAOYSA-N	169.180	0.796	0	40	ACAB	
C[C@@H]1CN(C(N)=O)C[C@@H](C)S1	1698419	XHYWYTPNTHEWKQ-PHDIDXHHSA-N	174.269	0.891	0	40	ACAB	
CCNc1nnnn1CC	1712714	FHAUNRJTVABNKP-UHFFFAOYSA-N	141.178	0.125	0	40	ACAB	
CCOC(=O)[C@@H]1CC=CC[C@@H]1N	2516893	PTXUIEXYXGXMEU-SFYZADRCSA-N	169.224	0.843	0	40	ACAB	
CNC(=O)C(=O)Nc1ccc(C)cc1	3072915	ZPLFZRDGYQAETJ-UHFFFAOYSA-N	192.218	0.680	0	40	ACAB	
O=CN(CC(=O)O)c1ccccc1	4100975	RANZFZPAPRINCF-UHFFFAOYSA-N	179.175	0.734	0	40	ACAB	
CC(C)Cn1[nH]c(CC(=O)O)cc1=O	4206158	ZUHYFPMWZVPVHD-UHFFFAOYSA-N	198.222	0.460	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](O)[C@H](C)CN1C	4343753	ZMPIXCGEZCZGGJ-GJMOJQLCSA-N	143.230	0.707	0	40	ACAB	
O=C1OC[C@H]2[C@H]3C=C[C@H](O3)[C@H]12	5600784	KIAQKKYOUVIGII-BNHYGAARSA-N	152.149	0.113	0	40	ACAB	
C[C@@H]1CNC(=S)O1	5763781	MFXKJBZEEFHOQH-GSVOUGTGSA-N	117.173	0.280	0	40	ACAB	
Cc1csc(N2CCNCC2)n1	12463238	UGWOIKOTDJQPST-UHFFFAOYSA-N	183.280	0.861	0	40	ACAB	
CNC(=O)[C@H]1CCCC[C@H]1C(=O)O	19094098	HSZWGVYHRFLVDX-NKWVEPMBSA-N	185.223	0.623	0	40	ACAB	
CN1CCCN([C@@H]2CCC[C@@H]2N)CC1	20260669	VHYJFJACQXFBDM-WDEREUQCSA-N	197.326	0.504	0	40	ACAB	in-vitro
C[C@@H](N)C(=O)NCc1cccnc1	21808532	IKIVQZDQGMUJMN-SSDOTTSWSA-N	179.223	0.045	0	40	ACAB	
COC(=O)[C@H](C)C(C(C)=O)C(C)=O	26544774	PCVBQDLFGVKDNJ-RXMQYKEDSA-N	186.207	0.590	0	40	ACAB	
CCn1c(=O)c(=O)[nH]c2ccccc21	32918969	QTOPHZUQBSGWGJ-UHFFFAOYSA-N	190.202	0.710	0	40	ACAB	
C[C@](O)(CN)C(F)(F)F	34108631	TYJCFMFELXBCOZ-VKHMYHEASA-N	143.108	0.258	0	40	ACAB	in-vitro
Nc1ccc(N2CCOCC2)cc1N	34226862	PDWIMPLKQVKKHZ-UHFFFAOYSA-N	193.250	0.688	0	40	ACAB	in-vitro
Nc1cnc2ncc(N)cc2c1	34936004	NIVCMCWDRWLIKL-UHFFFAOYSA-N	160.180	0.794	0	40	ACAB	
COC(=O)C1C(=O)CC(C)(C)CC1=O	38846233	HGMJETQBLLVMTR-UHFFFAOYSA-N	198.218	0.734	0	40	ACAB	
COCc1nc(CO)c[nH]1	39236932	GCBSRPOGGYIYGZ-UHFFFAOYSA-N	142.158	0.048	0	40	ACAB	
CN(C)C(=O)N1CCC[C@@H]1C(=O)O	40433546	QCCHOIZBNCZGJU-ZCFIWIBFSA-N	186.211	0.217	0	40	ACAB	
c1cnc(O[C@H]2CCCNC2)nc1	40434341	IGDWPVLUYANAMX-QMMMGPOBSA-N	179.223	0.607	0	40	ACAB	
Cc1cc(N2CCC[C@H]2CO)ncn1	42434732	MXAUDMYLKZFZHS-VIFPVBQESA-N	193.250	0.746	0	40	ACAB	
CC(C)C[C@@H](C)S(N)(=O)=O	50350282	UQVRPGSMEUVEAZ-ZCFIWIBFSA-N	165.258	0.710	0	40	ACAB	in-vitro
Cc1cc(C)nc(O[C@H]2CCNC2)n1	51868053	KBEIDAYCVWKLDA-VIFPVBQESA-N	193.250	0.834	0	40	ACAB	
Cc1cc2[nH]c(=O)nc(O)c2[nH]1	57352381	FFFGKTUFLRTYLE-UHFFFAOYSA-N	165.152	0.265	0	40	ACAB	
NCCCN1CCCOCC1	61914970	VQNDWTGSBSDETB-UHFFFAOYSA-N	158.245	0.058	0	40	ACAB	in-vitro
C[C@](O)(CN)c1ccncc1	71494335	SELAQYSVQSAABE-QMMMGPOBSA-N	152.197	0.248	0	40	ACAB	
CCOCc1cc(C(=O)O)n[nH]1	72226135	JIDPNRQRGQJSAF-UHFFFAOYSA-N	170.168	0.644	0	40	ACAB	
O=C(O)C1=CCN2C=NCC2=C1	72232764	VPGSLDHEXMUSIS-UHFFFAOYSA-N	164.164	0.239	0	40	ACAB	
CCNC(=O)[C@@H]1CCCCCN1	80992990	REUDKPPIWYRIST-QMMMGPOBSA-N	170.256	0.655	0	40	ACAB	
CC(=O)C[C@@H]1CCC(=O)N1	82410068	WUWQUORVSDHSEG-LURJTMIESA-N	141.170	0.244	0	40	ACAB	in-vitro
C[C@H](CCN(C)C)NC1COC1	82488422	WJVAXMJUNORXKK-MRVPVSSYSA-N	172.272	0.315	0	40	ACAB	
C[C@@H]1C[C@@H](N)CN(CCC(=O)O)C1	87042210	BYPGWQVEPDPQQG-HTQZYQBOSA-N	186.255	0.130	0	40	ACAB	
CCC(CC)[C@H](CN)CO	87156282	QKMIBCQRKXFLJE-MRVPVSSYSA-N	145.246	0.990	0	40	ACAB	
Cn1cc(C(=O)N2CCCCC2)nn1	92021323	MUVXAMPBFOMACX-UHFFFAOYSA-N	194.238	0.441	0	40	ACAB	
CN[C@@H]1CCCC2(C1)OCCO2	96029372	WBFRVPDTKUHZLK-MRVPVSSYSA-N	171.240	0.892	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]1c1cncnc1	96529759	OTZPGMGFSWZANJ-RNFRBKRXSA-N	164.164	0.665	0	40	ACAB	
Cc1cccc(-c2nnn[nH]2)c1N	103608972	KQMVZIZHBWZRTL-UHFFFAOYSA-N	175.195	0.757	0	40	ACAB	
C[C@@H](F)CN1CCNCC1	104692545	CVECILHIRQWXEZ-SSDOTTSWSA-N	146.209	0.250	0	40	ACAB	
O=C(NCC1CC1)[C@H]1[C@H]2CN[C@H]1C2	109156521	FKWLJZYCFBOMNF-VGMNWLOBSA-N	180.251	0.121	0	40	ACAB	
CN1C[C@H](c2ccco2)[C@@H](N)C1	225607095	DAFADGMRUAPRMG-YUMQZZPRSA-N	166.224	0.636	0	40	ACAB	
NC(=O)C[C@@H]1CCCC2(C1)OCCO2	238553051	COOSCCYUVHPYBN-QMMMGPOBSA-N	199.250	0.795	0	40	ACAB	
NNCCc1c[nH]nc1C(F)(F)F	257197530	CBYGUOXRXWZPNF-UHFFFAOYSA-N	194.160	0.434	0	40	ACAB	
O=C1NC[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	258521328	MIXVSGBMFDKKEX-XAMCCFCMSA-N	149.193	0.555	0	40	ACAB	
Cc1ncnc(OC2COC2)c1C	585651369	DCHPRXJNMUQDHL-UHFFFAOYSA-N	180.207	0.871	0	40	ACAB	
CC(=O)c1ccc2c(c1)no[n+]2[O-]	161026	HHYPFBWYOYSVIQ-UHFFFAOYSA-N	178.147	0.664	0	40	ACAB	
CCC[C@@H](O)C(=O)O	394028	JRHWHSJDIILJAT-SCSAIBSYSA-N	118.132	0.232	0	40	ACAB	endogenous,in-man
O=C1Nc2ncccc2O[C@@H]1CCO	1384404	XOPGOUFNCUZCBT-SSDOTTSWSA-N	194.190	0.164	0	40	ACAB	in-vitro
CS[C@H](CC(=O)O)C(=O)O	1603745	RZBUKFQTUZLROF-GSVOUGTGSA-N	164.182	0.277	0	40	ACAB	in-vitro
O=C1CC[C@H]2O[C@@H]12	1681823	FDSYWIWRUBJSDE-UHNVWZDZSA-N	98.101	0.117	0	40	ACAB	in-vitro
NCCNC(=S)Nc1ccccc1	2703213	SASBDWJDZUQEAL-UHFFFAOYSA-N	195.291	0.932	0	40	ACAB	
CC(=O)SCc1nc(S)n[nH]1	5830097	BHFNSMGYWMIZHC-UHFFFAOYSA-N	189.265	0.873	0	40	ACAB	
O=C(NCCCn1ccnc1)C1CC1	5942418	GIUCTBSOLWHNRS-UHFFFAOYSA-N	193.250	0.799	0	40	ACAB	
Cc1cc(O)nc2ccnn12	12394387	HXVZVVWRUDMBIP-UHFFFAOYSA-N	149.153	0.743	0	40	ACAB	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](C)NC1=O	13413539	JDRIJDPCYNFZIT-QYNIQEEDSA-N	184.239	0.036	0	40	ACAB	biogenic,in-vitro
CNCc1ccoc1	15202745	YDXZHRKIFGGQDE-UHFFFAOYSA-N	111.144	0.999	0	40	ACAB	in-vitro
O=C(O)c1ccc2[nH]c(=O)cnc2c1	16768263	ZJPCUQHSLWJVOS-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
Cc1ccc(C(=O)NCCCN)cn1	19438664	JAWYILMUYXCSGG-UHFFFAOYSA-N	193.250	0.469	0	40	ACAB	
NC(=O)c1ccc(/C=C/C(=O)O)cc1	20271536	CEIVMXMPBABKGI-ZZXKWVIFSA-N	191.186	0.883	0	40	ACAB	in-vitro
FC(F)(F)Cn1nnnc1S	20587717	AMPTXMDDXPPILG-UHFFFAOYSA-N	184.146	0.524	0	40	ACAB	in-vitro
CC[C@@](C)(C(=O)OC)N(C)C	22123437	MOSLCHFBBFARQK-QMMMGPOBSA-N	159.229	0.890	0	40	ACAB	
Cc1cc(-c2nnc(N)o2)nn1C	26423853	IJJYBMUCTIEDNE-UHFFFAOYSA-N	179.183	0.361	0	40	ACAB	in-vitro
C=COCCN1CCOCC1	31623690	IDBJQYFOSQNXFQ-UHFFFAOYSA-N	157.213	0.479	0	40	ACAB	
CNC(=O)n1cccn1	32298104	XDNLYTZZRKMCAI-UHFFFAOYSA-N	125.131	0.071	0	40	ACAB	
O=C(O)c1cnn2c(S)ncnc12	33488809	OSFCVKPRNGNISO-UHFFFAOYSA-N	196.191	0.111	0	40	ACAB	
CC(C)C(C)(C(=O)O)C(=O)O	34153229	BIUNKCGREZQMPS-UHFFFAOYSA-N	160.169	0.818	0	40	ACAB	
OCCn1nc(O)cc1C(F)(F)F	38523708	HUJQCCZQJAMKHH-UHFFFAOYSA-N	196.128	0.600	0	40	ACAB	
O=C1Nc2ccccc2N[C@H]1CCO	38700829	DKYZVMRHGRTQAF-VIFPVBQESA-N	192.218	0.802	0	40	ACAB	
CC(=O)N1CCC(CCN)CC1	39072610	KCVCXSGVHBGIHR-UHFFFAOYSA-N	170.256	0.594	0	40	ACAB	
Cc1cc(C(N)=O)nc(Cl)n1	39213108	HXQFAQCFAGEWNN-UHFFFAOYSA-N	171.587	0.537	0	40	ACAB	
Cn1ncnc1[C@H]1CCCN1	54498666	QLQYJSDOVHCQPU-ZCFIWIBFSA-N	152.201	0.240	0	40	ACAB	
COc1ccc(C)c(N)n1	82046902	XUOIQKBHKHOJGN-UHFFFAOYSA-N	138.170	0.981	0	40	ACAB	
N[C@H](C[C@@H]1CCCOC1)C(=O)O	82399745	CCXBKWDQBMMIAM-NKWVEPMBSA-N	173.212	0.215	0	40	ACAB	
Cc1ncc(C(=O)O)c(O)c1O	82401665	MPRPPORCFLOIMV-UHFFFAOYSA-N	169.136	0.499	0	40	ACAB	
Nc1ccc(O)c(-c2nnn[nH]2)c1	95219741	GVQAYPVWRPDBCJ-UHFFFAOYSA-N	177.167	0.155	0	40	ACAB	
CCOC(=O)/C=C(\N)c1ccnn1C	95931834	XBNPCWAPLJGJFI-SREVYHEPSA-N	195.222	0.283	0	40	ACAB	
CON(C)C(=O)NCc1cccnc1	95946684	XOXPXKBCUHICSM-UHFFFAOYSA-N	195.222	0.784	0	40	ACAB	
CN(C)CCCO[C@@H]1CCCNC1	96510477	RFMQXDSRJTVRCN-SNVBAGLBSA-N	186.299	0.707	0	40	ACAB	
CC(C)(C)N1C[C@@H]2C[C@H]1CN2	144064011	FDVWVWGMABVHAS-YUMQZZPRSA-N	154.257	0.831	0	40	ACAB	
CC(C)(C)N[C@H]1CCCNC1=O	150118416	TWLCDQOZFYRXGB-ZETCQYMHSA-N	170.256	0.653	0	40	ACAB	
COC(=O)[C@H]1CNC[C@H]1c1ccco1	229207487	JHULDCZLFJCRCK-SFYZADRCSA-N	195.218	0.756	0	40	ACAB	
CCOCCN1C[C@H](O)C[C@H]1C	242463410	DAFHFLFCRGMSHN-RKDXNWHRSA-N	173.256	0.478	0	40	ACAB	
CO[C@@H]1COCC[C@H]1CO	306440977	RTJYNCAWSBHBLD-NKWVEPMBSA-N	146.186	0.030	0	40	ACAB	
O[C@@H]1C=C[C@@H](F)C1	307059786	CLVDAZFXWBIYEJ-RFZPGFLSSA-N	102.108	0.645	0	40	ACAB	
O=S1(=O)N=CNc2ccccc21	258057	BBNGVMNBBLPZIR-UHFFFAOYSA-N	182.204	0.829	0	40	ACAB	in-vitro
C[C@H]1CCCN(S(C)(=O)=O)C1	304582	LCTNPUZDOIMCGM-ZETCQYMHSA-N	177.269	0.678	0	40	ACAB	
Nc1ccccc1N1C(=O)CCC1=O	344379	AKFYFUDAHYYAPB-UHFFFAOYSA-N	190.202	0.922	0	40	ACAB	in-vitro
CCSC[C@@H](N)C(=O)O	1681299	ULXKXLZEOGLCRJ-SCSAIBSYSA-N	149.215	0.151	0	40	ACAB	in-vitro
O=CNCCCCCC(=O)O	2024018	BTLCIBOSEILEBJ-UHFFFAOYSA-N	159.185	0.377	0	40	ACAB	
COC(=O)COP(=O)(OC)OC	3013913	RXPJBDLEQZSOTE-UHFFFAOYSA-N	198.111	0.577	0	40	ACAB	
CSc1nncn1C	6480099	XBLSDCLXSAHQJS-UHFFFAOYSA-N	129.188	0.537	0	40	ACAB	
CC1=Nn2cnnc2S[C@@H]1C(=O)O	11729643	HTUFXCBRTLINOV-BYPYZUCNSA-N	198.207	0.061	0	40	ACAB	
O=C1Nc2ccc(O)cc2O[C@H]1O	13481668	HDRDOKTYPONKPM-MRVPVSSYSA-N	181.147	0.042	0	40	ACAB	endogenous,in-man
CCOCc1nc(CN)no1	16944104	YSVJLKLKMAANPZ-UHFFFAOYSA-N	157.173	0.065	0	40	ACAB	
Cc1cc(=O)[nH]c2c1c(C)nn2C	18217788	CYLGJHAAHGAZHV-UHFFFAOYSA-N	177.207	0.878	0	40	ACAB	
CC(C)[C@H](N)CN1CCN(C)CC1	19852433	ONJZMMMOBHCGPV-SNVBAGLBSA-N	185.315	0.217	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CCCN2C1	20443493	PWYVGBXGOHIGEA-RNFRBKRXSA-N	155.197	0.555	0	40	ACAB	
COC(=O)c1c(C)ccnc1N	21982056	LEZPWOSVPDIICC-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	in-vitro
NC(=O)n1cc(Br)cn1	33807715	CRDUXHDLGFNLMX-UHFFFAOYSA-N	190.000	0.572	0	40	ACAB	
O=c1[nH]c2ccc(O)cc2[nH]1	34108212	LVWUZNNDSSEHBV-UHFFFAOYSA-N	150.137	0.562	0	40	ACAB	
CN[C@H](C(N)=O)c1ccc(C)cc1	37869929	ANDLUSUMGBYRJQ-VIFPVBQESA-N	178.235	0.741	0	40	ACAB	
COC(=O)C[C@@H](N)c1ccncc1	57353607	KZOZDDREXRFZJK-MRVPVSSYSA-N	180.207	0.645	0	40	ACAB	in-vitro
CNCCCNCc1ccncc1	57362424	IXCMYJORKCRRMS-UHFFFAOYSA-N	179.267	0.781	0	40	ACAB	
C[C@@](O)(CNC(=O)C1CC1)C1CC1	62021546	ZSMWYHWGGMVVMP-SNVBAGLBSA-N	183.251	0.674	0	40	ACAB	
CO[C@H]1CCC[C@@H]1C(=O)O	62759122	KHFKWNMKMOBOLL-WDSKDSINSA-N	144.170	0.886	0	40	ACAB	
CCn1cc(C(=O)C=O)c(C)n1	71785004	QEUBNMTXXCBCBO-UHFFFAOYSA-N	166.180	0.593	0	40	ACAB	
CNC(=O)c1conc1[C@H]1CCCN1	72208421	XZSOWVOEVZLYNR-SSDOTTSWSA-N	195.222	0.459	0	40	ACAB	
Cc1ccnc([C@@H]2COCCN2C)n1	72382219	KSBSHZJIAAMIBZ-VIFPVBQESA-N	193.250	0.788	0	40	ACAB	
CCN(CCN)C[C@@H]1CCCN(C)C1	79406221	MIUWAOMCTHQMMU-LLVKDONJSA-N	199.342	0.609	0	40	ACAB	
O=C1CC=C2CNCCC2=N1	82237869	GFJGTAXEVHITEI-UHFFFAOYSA-N	150.181	0.277	0	40	ACAB	
C[C@H]1C(N)[C@@H]1C	84306847	FJUWTTDYFTWJLY-QWWZWVQMSA-N	85.150	0.600	0	40	ACAB	
O=C(O)Cc1ccn(CCF)n1	95098595	LMTZESHKEFGMAF-UHFFFAOYSA-N	172.159	0.480	0	40	ACAB	
C1CCC(OCc2nnn[nH]2)C1	95126046	UWXNJSSBIFCNBA-UHFFFAOYSA-N	168.200	0.659	0	40	ACAB	
COc1cnc2c(c1)CNCC2	95761512	ZCVBKYJYYWMISP-UHFFFAOYSA-N	164.208	0.736	0	40	ACAB	
O=Cc1cnc2c(c1)COC2	107157282	OPSMWOWDTOPGQO-UHFFFAOYSA-N	149.149	0.924	0	40	ACAB	
Cn1nc(C2CC2)nc1C(=O)O	107330215	IQCNOBDOUFKICY-UHFFFAOYSA-N	167.168	0.391	0	40	ACAB	
O=C(O)c1n[nH]c2nc(F)ccc12	116733461	FPSQXSRIZKDDSE-UHFFFAOYSA-N	181.126	0.795	0	40	ACAB	
C[C@@]1(NCc2cnc[nH]2)CCOC1	160189327	APJSUFBHZYDWPL-SECBINFHSA-N	181.239	0.678	0	40	ACAB	
COc1c(N)cc(C=O)cc1CN	225721353	XVBOEPOHMJFIAE-UHFFFAOYSA-N	180.207	0.549	0	40	ACAB	
COCCN1C[C@@H](O)C[C@H]1C	252516426	SKSGRCRZAICPBH-SFYZADRCSA-N	159.229	0.088	0	40	ACAB	
CC1(C)OC2=C([O])O[C@H](CO)[C@H]2O1	1560408629	CCBLQYURMHEXSF-RFZPGFLSSA-N	187.171	0.129	0	40	ACAB	
C[n+]1ccc(C=O)cc1	565312	ANRUYQWAIMLNCS-UHFFFAOYSA-N	122.147	0.324	0	40	ACAB	
NC(=O)[C@H]1C[C@@H]2CC[C@H]1C2	1598147	SLOPJPLJISGXPG-VQVTYTSYSA-N	139.198	0.908	0	40	ACAB	
CCCCOCCOC(=O)[C@H](C)O	1599038	PMIKHDLPQRZRRR-QMMMGPOBSA-N	190.239	0.727	0	40	ACAB	
N[C@@H](C(=O)O)c1ccncc1	4204131	BPTCAQMPNJVACB-ZCFIWIBFSA-N	152.153	0.166	0	40	ACAB	
Cc1cc(CCO)[nH]n1	5386774	OPEPDLKKQYIKIS-UHFFFAOYSA-N	126.159	0.253	0	40	ACAB	
CC(C)(OC(C)(C)C(=O)O)C(=O)O	5395811	RJYYBURLNQJOMQ-UHFFFAOYSA-N	190.195	0.729	0	40	ACAB	
CCOC(=O)c1cnn(CC)c1N	8699944	HZTFPBUNTFBMES-UHFFFAOYSA-N	183.211	0.662	0	40	ACAB	
O=C1C[C@@](O)(C(F)(F)F)CCO1	12505915	VYHQZPKSTHSAFN-RXMQYKEDSA-N	184.113	0.617	0	40	ACAB	
NC(=O)[C@](F)(Cl)C(F)(F)F	16159134	UMFJSFJYSGJYFW-UWTATZPHSA-N	179.500	0.939	0	40	ACAB	
COc1nc2[nH]ccc2c(=O)[nH]1	18208791	VBKWGPQGJOITCT-UHFFFAOYSA-N	165.152	0.260	0	40	ACAB	in-vitro
CNC(=O)COc1cccc(N)c1	19275264	KZKIDTIYOGQEBN-UHFFFAOYSA-N	180.207	0.394	0	40	ACAB	
CC[C@@H](C(=O)OC)N1CCOCC1	22123220	UTRMHBPKGOJVST-QMMMGPOBSA-N	187.239	0.270	0	40	ACAB	
O=C(O)c1c(O)cc(=O)n2c1CCC2	22130440	UXOJMCVODLJGCP-UHFFFAOYSA-N	195.174	0.198	0	40	ACAB	in-vitro
CN1CCCC[C@H]1CN1CCNCC1	33558982	IIPVEBCCKBYRMM-NSHDSACASA-N	197.326	0.376	0	40	ACAB	in-vitro
COCCN[C@@H]1CCCC[C@@H]1O	37490559	PYYBPVQMJOOWNO-BDAKNGLRSA-N	173.256	0.526	0	40	ACAB	
CNc1cnco1	59268939	WRYWNOIBWZGSHQ-UHFFFAOYSA-N	98.105	0.716	0	40	ACAB	
CCN(CC)C(=O)c1cc(N)n(C)n1	62198622	AAABQWOVSGIVFO-UHFFFAOYSA-N	196.254	0.484	0	40	ACAB	
CNC(=N)CCOC	62994526	PJEIPBFGTNMPPM-UHFFFAOYSA-N	116.164	0.220	0	40	ACAB	in-vitro
O=C(O)CNCC(=O)c1cccs1	79421906	PLGWVGWBXVSRHW-UHFFFAOYSA-N	199.231	0.605	0	40	ACAB	
Cn1ncc2c1C[C@@H](CN)CC2	82403386	VWISIDHVFVQFGK-ZETCQYMHSA-N	165.240	0.484	0	40	ACAB	
O[C@H]1CNC[C@H]1N1CCCCCC1	82524057	WXOZYPXAYQJWGV-ZJUUUORDSA-N	184.283	0.195	0	40	ACAB	
NCC1(CO)CC2(CCC2)C1	83174080	PRPSGKZXWAYDFX-UHFFFAOYSA-N	155.241	0.888	0	40	ACAB	in-vitro
CC1(C)CC(CN)=NO1	88189568	JBFDQWSJHZEMIB-UHFFFAOYSA-N	128.175	0.500	0	40	ACAB	
COC(=O)N1CCC(=O)C1(C)C	95803894	NPFDVDIFQFIDOW-UHFFFAOYSA-N	171.196	0.806	0	40	ACAB	
C[C@H](N)[C@H](N)[C@H](O)c1ccccc1	95832411	DOMCJUZJXSQPNU-UJNFCWOMSA-N	180.251	0.395	0	40	ACAB	
CCOC(=O)c1cn(CCN)cn1	98210207	NOZDUGLTIXSKCZ-UHFFFAOYSA-N	183.211	0.019	0	40	ACAB	
CN1C[C@@H]2CCC[C@H](C1)[C@H]2O	100140867	GTSORJFWHKEXQH-AYMMMOKOSA-N	155.241	0.709	0	40	ACAB	
COC1(OC)[C@H]2CNC[C@H]1C2	100285651	RJFNHIDLZOEEQT-RNFRBKRXSA-N	157.213	0.215	0	40	ACAB	
O[C@]1(C(F)(F)F)C[C@H]2CN[C@H]1C2	101320689	KDUZYHDGQUZWSS-HCWXCVPCSA-N	181.157	0.662	0	40	ACAB	
N[C@]1(C(=O)O)C[C@H](CF)C1	102923669	POMHUWAQEADJGB-DTXYKFKXSA-N	147.149	0.148	0	40	ACAB	
NC1(C2CCNCC2)CC1	104675883	BLOWHXOFMUZBAG-UHFFFAOYSA-N	140.230	0.477	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCC[C@H]2NCC[C@H]21	107122073	XGTPWTBFUVGSST-XLPZGREQSA-N	169.224	0.849	0	40	ACAB	
C[C@H](N)C(C)(F)F	107257926	CSENXKZAOYXNPN-VKHMYHEASA-N	109.119	0.989	0	40	ACAB	in-vitro
C[C@@H]1OC[C@H]1CO	117698204	GEWRDWGUVHFJTP-CRCLSJGQSA-N	102.133	0.014	0	40	ACAB	
C[C@@H](N)C1CC(O)C1	142612077	KIWGUWLRIOXKNH-IISSFJTQSA-N	115.176	0.105	0	40	ACAB	
OCC1(Cl)CCOCC1	196469487	WTBQFDVYILPHKR-UHFFFAOYSA-N	150.605	0.767	0	40	ACAB	in-vitro
CCCCCn1cnc(O)c1C(N)=O	223813265	UNDVSIQRDSNNFE-UHFFFAOYSA-N	197.238	0.878	0	40	ACAB	
COc1c(N)cc(C(=O)O)cc1CN	225722518	SIWOLGIDWASEKG-UHFFFAOYSA-N	196.206	0.434	0	40	ACAB	
C[C@@H](C(=O)O)n1cc(CF)nn1	225808629	PESLNPGGRPUUGF-BYPYZUCNSA-N	173.147	0.393	0	40	ACAB	
CCNc1ncncc1C=O	252496699	PPCODUXECVJVKI-UHFFFAOYSA-N	151.169	0.721	0	40	ACAB	
COC(=O)c1cncc2nc[nH]c12	260283967	APOLLOJSONKETH-UHFFFAOYSA-N	177.163	0.745	0	40	ACAB	
COCc1nn(C)cc1C(=O)OC	575441618	ZYNNSBPCIZBSEH-UHFFFAOYSA-N	184.195	0.353	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]1CNC1CC1	685936982	GXHLJBGBTPCMJR-APPZFPTMSA-N	183.251	0.938	0	40	ACAB	
CCOC(=O)P(=O)(O)O	2008862	WBIAZONFXLIADH-UHFFFAOYSA-N	154.058	0.321	0	40	ACAB	in-vitro
O=C(O)C(=O)c1ccccc1C(=O)O	2034904	LFLOMAIEONDOLV-UHFFFAOYSA-N	194.142	0.652	0	40	ACAB	biogenic,in-vitro
CCOC(=O)C[C@@H](N)C1CC1	2511901	DARPOOYXGSBFGN-SSDOTTSWSA-N	157.213	0.677	0	40	ACAB	
CNCC(=O)Nc1c(C)n[nH]c1C	3336044	APSNNLURPDUYPP-UHFFFAOYSA-N	182.227	0.184	0	40	ACAB	in-vitro
CCC/C(=C/C(=O)O)C(=O)O	5498203	CCKSYUMJLIMSQK-PLNGDYQASA-N	158.153	0.882	0	40	ACAB	
CC(=O)N[C@H]1CCC[C@@H](NC(C)=O)C1	12495142	SIJKWVBXFDJWOY-AOOOYVTPSA-N	198.266	0.570	0	40	ACAB	
NC(=O)c1ccc(C(N)=S)cc1	19518208	SFZWPDVFJRWAAO-UHFFFAOYSA-N	180.232	0.420	0	40	ACAB	in-vitro
C1C[C@@H](C2CCOCC2)N1	23890835	AMPUGGWUCBJQPX-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	
OCCN1C2CCC1CC2	23915501	DKDSJBVYVDOPKH-UHFFFAOYSA-N	141.214	0.606	0	40	ACAB	
c1cnc2c(n1)NCCN2	24190266	BOIPKLGJDCZHIR-UHFFFAOYSA-N	136.158	0.314	0	40	ACAB	
O=C(O)Cc1ccc(C(=O)O)o1	27739804	QPJRCFBYGNECBE-UHFFFAOYSA-N	170.120	0.605	0	40	ACAB	
CSc1cc(C)nc(NN)n1	32209287	CYSWKLMBSUPOHP-UHFFFAOYSA-N	170.241	0.793	0	40	ACAB	
Nc1cccc(N2CCNC(=O)C2)c1	36720266	JMTGBQBLCQMVJH-UHFFFAOYSA-N	191.234	0.205	0	40	ACAB	
CCOC(=O)[C@H](CC)NC	37458913	ASWJEYHEBZLUCL-LURJTMIESA-N	145.202	0.548	0	40	ACAB	biogenic,in-vitro
CC(C)(C)CNC(=O)C(C)(C)N	40924867	LZPWOPQOMACGIL-UHFFFAOYSA-N	172.272	0.886	0	40	ACAB	in-vitro
Cc1cncc(CCN)c1	44373294	UQUMRBZCKOHHLI-UHFFFAOYSA-N	136.198	0.891	0	40	ACAB	
CCOC(=O)c1nn(C)c(O)c1CC	45929983	XQCNSCKTQHYTFP-UHFFFAOYSA-N	198.222	0.865	0	40	ACAB	
N[C@@H](CCO)C1CCOCC1	52177669	ODQZHUWSALAAAR-QMMMGPOBSA-N	159.229	0.123	0	40	ACAB	in-vitro
CC[C@@H](C)CNC(=O)CNC	54473173	UYBCMAGNJCECRP-SSDOTTSWSA-N	158.245	0.368	0	40	ACAB	
O=C(O)[C@H](O)C1CCC1	82707843	WDUASXFZWNGNDP-RXMQYKEDSA-N	130.143	0.232	0	40	ACAB	
COC(=O)[C@H]1CN2CC[C@H]1C2	100407579	LVBCACDXSOCLCG-BQBZGAKWSA-N	155.197	0.111	0	40	ACAB	
C[C@H]1C[C@@H](O)C[C@@H](C)N1	104608311	IEMVEYRBXJCBBQ-ZMONIFLSSA-N	129.203	0.508	0	40	ACAB	
NCc1cccc2nc(O)oc12	108285226	CIFQTRHVBZLDCU-UHFFFAOYSA-N	164.164	0.992	0	40	ACAB	
CC(=O)COCC(F)F	130692929	KMIZTOMGOGWWBD-UHFFFAOYSA-N	138.113	0.857	0	40	ACAB	
NC(=O)c1c(F)ccnc1Cl	211501518	ZVYMZXFIPVHMHK-UHFFFAOYSA-N	174.562	0.973	0	40	ACAB	
C[C@@]1(C(=O)O)CCNC(=O)CC1	217637449	OCEBMCAMASNIDX-QMMMGPOBSA-N	171.196	0.377	0	40	ACAB	
CCS(=O)(=O)[C@@H]1C[C@@H]1C(N)=S	217972920	ZETXHXRYHDLLBT-CRCLSJGQSA-N	193.293	0.096	0	40	ACAB	
CCn1nc(C(=O)NC(C)C)cc1N	257963862	UTOGIOFBVPPBFT-UHFFFAOYSA-N	196.254	0.623	0	40	ACAB	
CC(C)n1ncc(C(=O)O)c1C(=O)O	258186295	TUXSVPSVYJJJHD-UHFFFAOYSA-N	198.178	0.860	0	40	ACAB	
N[C@H]1COC[C@@H]1Oc1ccc(F)cn1	585653120	AEADOIALHAXWAY-YUMQZZPRSA-N	198.197	0.326	0	40	ACAB	
Cc1cccc(O[C@H]2CCNC2=O)n1	585655212	WVUONLKFYMOZMD-QMMMGPOBSA-N	192.218	0.657	0	40	ACAB	
COc1cscc1C(N)=O	95821	NYYTVZAHSFIFFN-UHFFFAOYSA-N	157.194	0.856	0	40	ACAB	
Cn1c(=O)[nH]c2cccnc21	494730	UNTZTFGDFVDERP-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	
COc1ccc(C(=O)C(O)O)cc1	1555769	NLUFPYPVEHQAQN-UHFFFAOYSA-N	182.175	0.189	0	40	ACAB	in-vitro
CCOC(=O)N[n+]1ccccc1	1715313	KTTPWAJPBLIZPI-UHFFFAOYSA-O	167.188	0.674	0	40	ACAB	
CN1CCC2(CCNCC2)C1=O	1872170	JTWGSQNWXVCXLD-UHFFFAOYSA-N	168.240	0.218	0	40	ACAB	in-vitro
C[C@@]1(O)C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2[C@@H]1O	4085776	IFPNLJNFJQPXDA-CRVLAJNOSA-N	180.247	0.940	0	40	ACAB	
COCc1cc(O)n2nc(C)nc2n1	8602316	PMOMVQBPMICJLX-UHFFFAOYSA-N	194.194	0.285	0	40	ACAB	
C[C@H]1CC[C@H](C)S1(=O)=O	12173683	SHTXSOQYINWPDN-WDSKDSINSA-N	148.227	0.972	0	40	ACAB	
Cn1cnnc1[C@H]1CCCNC1	12480223	FJEIRKHYFRMBAB-ZETCQYMHSA-N	166.228	0.282	0	40	ACAB	in-vitro
O=C(c1cccnc1)N1CCC1	13021109	XFOSWQLQZSLYTG-UHFFFAOYSA-N	162.192	0.928	0	40	ACAB	
Cc1nc2n[nH]c(N)c2nc1C	16981628	PACRXBIRSBYZHI-UHFFFAOYSA-N	163.184	0.552	0	40	ACAB	
CCC(=O)C=O	18118065	RWHQMRRVZJSKGX-UHFFFAOYSA-N	86.090	0.164	0	40	ACAB	
O=C(NC1CCNCC1)C1CCC1	22214569	FKPSGXGIDFXXEJ-UHFFFAOYSA-N	182.267	0.655	0	40	ACAB	in-vitro
O=Cc1nnc2ccccn12	24551745	WHTPLKVNXSJTRO-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
Nc1ccccc1CS(N)(=O)=O	26438895	AESAOFCUDMECSQ-UHFFFAOYSA-N	186.236	0.057	0	40	ACAB	in-vitro
NC(=S)NCC(F)(F)F	26515534	OMUMOOLRHXALLM-UHFFFAOYSA-N	158.148	0.382	0	40	ACAB	in-vitro
CC(C)n1ncnc1CO	34109198	XIAOMTCYUPNRKB-UHFFFAOYSA-N	141.174	0.351	0	40	ACAB	in-vitro
C[C@H]1CCNC[C@H]1C(=O)O	34119857	WKOFYEXTIWYYNM-NTSWFWBYSA-N	143.186	0.317	0	40	ACAB	
NC1=NC(=O)[C@H](c2ccccc2)N1	39136864	MVGIWZSDTZCPMJ-ZETCQYMHSA-N	175.191	0.172	0	40	ACAB	in-vitro
Nc1cccnc1N1CC[C@H](O)C1	42783579	XTHQHNQISKYGCN-ZETCQYMHSA-N	179.223	0.235	0	40	ACAB	
CC(C)N1CCN([C@@H]2CCNC2)CC1	51783093	QNLRCNJRLZNKBD-LLVKDONJSA-N	197.326	0.374	0	40	ACAB	
Cc1[nH]nc(SCC(=O)O)c1N	71373566	BOLTYOXJUIAJMR-UHFFFAOYSA-N	187.224	0.477	0	40	ACAB	
Cn1ncc(Cl)c1CC(=O)O	72209642	KEKJAYNFSZXSDC-UHFFFAOYSA-N	174.587	0.701	0	40	ACAB	
Cc1noc([C@H]2CCCN2CCO)n1	72356887	QXIDGOGDQPTYKI-MRVPVSSYSA-N	197.238	0.507	0	40	ACAB	
NCCc1ccn2ccnc2c1	82405025	QORADCLPGRZWMB-UHFFFAOYSA-N	161.208	0.836	0	40	ACAB	
COc1c([C@H](C)N)cnn1C	82406695	QNLXPTSSXBICCC-YFKPBYRVSA-N	155.201	0.448	0	40	ACAB	
C[C@H](N)c1nc2cnccc2n1C	84132354	KYALOPWJULUIPG-LURJTMIESA-N	176.223	0.988	0	40	ACAB	
CCNC(=O)C1CCC(O)CC1	84443194	MXZHVKLDMUJSST-UHFFFAOYSA-N	171.240	0.674	0	40	ACAB	
C[C@@H]1CC[C@]1(CN)C(=O)O	85630384	BVWWIXJRVLPJEU-IYSWYEEDSA-N	143.186	0.446	0	40	ACAB	in-vitro
CC(C)N1C[C@H]2CCN[C@H]2C1	96054080	AQPPIBINCHUZOY-BDAKNGLRSA-N	154.257	0.689	0	40	ACAB	
CC(=O)N1CCCC[C@]12CCNC2	96203143	ZWLZSAJGZZZWHE-SNVBAGLBSA-N	182.267	0.751	0	40	ACAB	
CNC[C@]12C=C[C@@](C)(C[C@@H](O)C1)O2	100351500	GYFKEMWJNPKAJW-UTLUCORTSA-N	183.251	0.444	0	40	ACAB	
O=C1OCC/C1=C/[C@H]1CO1	104165927	GGDFWICLZVXAER-LMXCLXGDSA-N	140.138	0.259	0	40	ACAB	
CN1CC[C@@H]2NCC[C@H]21	148722252	CGRGBDDHYJFITK-NKWVEPMBSA-N	126.203	0.052	0	40	ACAB	
OC1C[C@@H]2CC[C@@H](C1)C21OCCO1	196703840	FPZARQSEVWGCES-YUMQZZPRSA-N	184.235	0.910	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](C2CC2)NC1=O	217681771	ZBJHKFNRIHGEQZ-YUMQZZPRSA-N	197.234	0.464	0	40	ACAB	
Cc1nc(C(=O)N[C@H](C)C(=O)O)co1	226106846	QDGLLRKHLNAODW-SCSAIBSYSA-N	198.178	0.186	0	40	ACAB	
CC1(C)C[C@]1(N)CN	256051766	KLDUQYWOYTVYSC-LURJTMIESA-N	114.192	0.073	0	40	ACAB	
O[C@@H]1CC[C@H]1Nc1ncccn1	306391740	DJJJTOHONRKFGQ-RNFRBKRXSA-N	165.196	0.412	0	40	ACAB	
COc1ccc2nc(NN)nnc2c1	162428	OXMIZPFVOATHOH-UHFFFAOYSA-N	191.194	0.319	0	40	ACAB	
CC1=C(C)[C@@](C)(O)[C@]1(C)N	1709967	CHXIILPCVJVNOX-HTQZYQBOSA-N	141.214	0.805	0	40	ACAB	
N[C@@H]1CCC(=O)N[C@H]1c1ccccc1	1767137	BKFJIBKJLGSOGY-KOLCDFICSA-N	190.246	0.965	0	40	ACAB	in-vitro
Nc1cccc(OS(=O)(=O)O)c1	5161792	IWAJNGNXXQKWON-UHFFFAOYSA-N	189.192	0.450	0	40	ACAB	
CN(CCCC(=O)O)N=O	5698935	SJLBIPLIGYWGJV-UHFFFAOYSA-N	146.146	0.464	0	40	ACAB	in-vitro
O=c1[nH]c2ccnc(Cl)c2[nH]1	5818836	KLECYJVFQWNFGY-UHFFFAOYSA-N	169.571	0.905	0	40	ACAB	
COC(=O)[C@H](O)Cc1ccc(O)cc1	5997214	PDFUCDWETSQSSU-SECBINFHSA-N	196.202	0.469	0	40	ACAB	biogenic
CCN1C[C@@H]2CNC[C@H]2C1	18425529	LEGNYJMRADOJNA-YUMQZZPRSA-N	140.230	0.158	0	40	ACAB	in-vitro
CCc1noc(C=O)n1	20441104	WPUVIBWDYJUHQW-UHFFFAOYSA-N	126.115	0.445	0	40	ACAB	
O=C(O)CCCNC[C@@H]1CCCO1	22122905	WNEOITJEJNJZIL-QMMMGPOBSA-N	187.239	0.620	0	40	ACAB	
O=C1CC[C@@]2(CC[C@@]23CCC(=O)O3)O1	33974999	IBEXXSHFTDNRIV-UWVGGRQHSA-N	196.202	0.932	0	40	ACAB	
CN(CCC(=O)O)C1CCNCC1	36301532	YUKYIMWACWFALZ-UHFFFAOYSA-N	186.255	0.145	0	40	ACAB	
COC(=O)C[C@H](O)C(C)(C)C	38234077	PRKGPKOSRBEOHZ-LURJTMIESA-N	160.213	0.957	0	40	ACAB	
Cn1c(=O)oc(=O)c2cc(F)ccc21	39271386	VJXAOHOECMTGFF-UHFFFAOYSA-N	195.149	0.631	0	40	ACAB	
CC1(C)OC[C@@H](COCC(=O)O)O1	39406952	LPUMSVTYFOERHU-ZCFIWIBFSA-N	190.195	0.239	0	40	ACAB	
NCC[S@](=O)Cc1ccccc1	40954784	TXOQYDGOZNSRSH-GFCCVEGCSA-N	183.276	0.894	0	40	ACAB	in-vitro
CC[C@H](N)[C@@H](O)C(F)(F)F	43384952	GWSYPURAMKENMH-IUYQGCFVSA-N	157.135	0.647	0	40	ACAB	in-vitro
Nc1ccc(F)c(-n2cnnc2)c1	51332665	WJYOWRYGUWKGSA-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
CC(C)n1nnnc1SCCO	65541362	OKCBAGLICCHDPS-UHFFFAOYSA-N	188.256	0.338	0	40	ACAB	
CN1CCC[C@H](N(CCO)C2CC2)C1	79406109	WPJZGKOVTOFFEM-NSHDSACASA-N	198.310	0.537	0	40	ACAB	
CN1CCC[C@H]1CN(CCN)C1CC1	79406341	OOJZJASFTANMBO-NSHDSACASA-N	197.326	0.504	0	40	ACAB	
C[C@H](N)[C@@H]1CCCOC1	82411113	VDAAJZJRNPGVNB-NKWVEPMBSA-N	129.203	0.760	0	40	ACAB	in-vitro
O=C1NCc2ncc(F)cc21	89212317	QWOHKJUXBQYHHL-UHFFFAOYSA-N	152.128	0.464	0	40	ACAB	
CC(C)OC(=O)[C@H]1CCC(N)=N1	91305648	WKBRTHPHNNWKJO-ZCFIWIBFSA-N	170.212	0.458	0	40	ACAB	
C[C@@H]1[C@H]2CNC[C@H](C2)CN1C	95093779	ZOZTXSUKLSCEGM-HRDYMLBCSA-N	154.257	0.546	0	40	ACAB	
O=C1N[C@H]2CC[C@@H]2O1	95347558	SWPHEDFPEADJIA-IMJSIDKUSA-N	113.116	0.257	0	40	ACAB	
CC[C@H]([C@@H](C)O)S(C)(=O)=O	96519513	LYLAROAOXNCCBF-PHDIDXHHSA-N	166.242	0.190	0	40	ACAB	
CO[C@H](C)CN[C@H]1CCN(C)C1	96528812	NPXMVHXOTUCGBB-BDAKNGLRSA-N	172.272	0.315	0	40	ACAB	
NC[C@@H](C(N)=O)c1ccc(Cl)cc1	167024079	AAAGDYHNBSNDJP-MRVPVSSYSA-N	198.653	0.868	0	40	ACAB	
CNC[C@H](C)F	211586267	DQDVZNUXKBPVFN-BYPYZUCNSA-N	91.129	0.564	0	40	ACAB	
CCn1c(CCN)cccc1=O	258451740	GBZRVRQORJMJBT-UHFFFAOYSA-N	166.224	0.369	0	40	ACAB	
NCCn1ccnc1-c1cnccn1	606440293	HOVSWXYPMDAFMN-UHFFFAOYSA-N	189.222	0.299	0	40	ACAB	
NC[C@@H]1Nc2ccc(F)cc2N1	1772765495	HCUJPDPUGXRUQD-MRVPVSSYSA-N	167.187	0.948	0	40	ACAB	
Cc1cc(C(=O)O)[nH]c(=O)c1	336751	NRQBFLPXQKUYNO-UHFFFAOYSA-N	153.137	0.382	0	40	ACAB	in-vitro
Nc1ncnc2scnc12	337087	XLQTXFKCBDQZSN-UHFFFAOYSA-N	152.182	0.669	0	40	ACAB	
Cc1c(-c2csnn2)nnn1C	1416978	HBYBOYNOBWKUNV-UHFFFAOYSA-N	181.224	0.642	0	40	ACAB	
CONC(C)=S	2531038	YQLHUYWGEFKDJY-UHFFFAOYSA-N	105.162	0.485	0	40	ACAB	
COC(=O)c1cc(C)nn1C(=O)OC	3848349	OWWUJOBYKWCCOQ-UHFFFAOYSA-N	198.178	0.593	0	40	ACAB	
CCOC(=O)C1=C(C)C(=O)OC1	5066993	KKBQZJBSLDPKJA-UHFFFAOYSA-N	170.164	0.423	0	40	ACAB	
CCC(=O)NC[C@@H]1CCCO1	5416865	SNLRYUGDUCPNDC-ZETCQYMHSA-N	157.213	0.692	0	40	ACAB	
O=C(NCCO)c1ccc(F)cc1	6321903	IAZWUUAUGQPWHG-UHFFFAOYSA-N	183.182	0.548	0	40	ACAB	
Oc1nc(O)nc(-c2ccccc2)n1	15203260	KGKPZSCTAFFXBV-UHFFFAOYSA-N	189.174	0.950	0	40	ACAB	
NCCNC[C@H](O)c1ccccc1	19366314	FNUGIRFCLRJTGL-JTQLQIEISA-N	180.251	0.268	0	40	ACAB	
CCNC(=O)[C@H]1CCC[C@@H](C)N1	19422764	QQCXTFFBRASOFU-HTQZYQBOSA-N	170.256	0.653	0	40	ACAB	
CCCN1CCC(N)(C(=O)O)CC1	19433419	AIJKZYKSKZUUHO-UHFFFAOYSA-N	186.255	0.274	0	40	ACAB	
O=C1Nc2ccccc2N[C@H]1CO	20216449	YHYHTJWKQDOTLD-QMMMGPOBSA-N	178.191	0.412	0	40	ACAB	in-vitro
C[C@@H](Oc1ccc(C=O)cc1)C(N)=O	20297637	DUDNGQXUMJEXMR-SSDOTTSWSA-N	193.202	0.752	0	40	ACAB	
N[C@H](C(=O)O)c1c[nH]c2ncccc12	22049278	JAOJSANZQPPJLZ-ZETCQYMHSA-N	191.190	0.647	0	40	ACAB	in-vitro
Cn1nc(N)cc1C(=O)N1CCCC1	36644411	CDFHFTJJKRTIHE-UHFFFAOYSA-N	194.238	0.238	0	40	ACAB	
CN(CCN)CC(F)(F)F	37405010	WAHLRBYXWZUOOP-UHFFFAOYSA-N	156.151	0.439	0	40	ACAB	in-vitro
CC(C)(C)NCCS(C)(=O)=O	37743400	FSEDFFWXKHUOFO-UHFFFAOYSA-N	179.285	0.419	0	40	ACAB	in-vitro
COC(=O)CC[C@@H](C)OC	38415782	NSYLEMQJJNJDIA-ZCFIWIBFSA-N	146.186	0.975	0	40	ACAB	in-vitro
OCCOc1ccccn1	38890464	RKBOVIXFWKGJLG-UHFFFAOYSA-N	139.154	0.453	0	40	ACAB	
NC[C@]1(CO)C[C@@H]1c1ccco1	62713777	FPCPNCAAOJSGLH-APPZFPTMSA-N	167.208	0.704	0	40	ACAB	
C[C@H]1[C@@H](C(=O)O)C1(F)F	68577133	AVEOEYKDGIQSBO-HRFVKAFMSA-N	136.097	0.972	0	40	ACAB	
C[C@@H](NN)c1cnccn1	70465648	CQCDGBKWUKAHOX-RXMQYKEDSA-N	138.174	0.001	0	40	ACAB	
Cn1cc2c(n1)C[C@@H]1CC[C@H]2N1	74340883	VNLNGTFNFQIWJT-POYBYMJQSA-N	163.224	0.769	0	40	ACAB	
CCNC[C@H]1CCCCN1C(C)=O	79437363	HPYFITFUXNMWFR-SNVBAGLBSA-N	184.283	0.997	0	40	ACAB	
Cc1cc2nc(O)ccn2n1	90411578	MRJRGRLUNFIVEZ-UHFFFAOYSA-N	149.153	0.743	0	40	ACAB	
O=C([C@H]1C[C@@]12CCNC2)N1CCCC1	96227081	DKRWOEDPNJZVNW-MWLCHTKSSA-N	194.278	0.608	0	40	ACAB	
NCCC1CC(O)C1	98095589	NEYGRZWFTJROEO-UHFFFAOYSA-N	115.176	0.106	0	40	ACAB	
CCS(=O)(=O)[C@@H]1CC[C@H](CO)C1	217950719	QTDDWUXYALPQMO-JGVFFNPUSA-N	192.280	0.582	0	40	ACAB	
CCOc1c[nH]nc1CCN	225770142	BUUVAXMSQUREEG-UHFFFAOYSA-N	155.201	0.310	0	40	ACAB	
CON(C)C(=O)[C@@H]1COCC1(C)C	256049844	BSAZCPGHEVVZFZ-ZETCQYMHSA-N	187.239	0.679	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@H]1[C@@H]2N	256053250	QRUKTBUQLMMSLJ-MVIOUDGNSA-N	126.203	0.071	0	40	ACAB	
COC[C@@H](C)OC[C@H](C)O	2008099	WGYZMNBUZFHYRX-NKWVEPMBSA-N	148.202	0.419	0	40	ACAB	
Cc1nn([C@H](C)C(=O)O)c(C)c1N	2537422	DLDVUFDCXLMNGF-ZCFIWIBFSA-N	183.211	0.728	0	40	ACAB	
O=C(O)C(=O)c1nc2ccccc2[nH]1	2708152	UKQJEQZOFFQAQL-UHFFFAOYSA-N	190.158	0.830	0	40	ACAB	
c1ccc(CNn2cnnn2)cc1	3173520	SPIGEIAEQMRABO-UHFFFAOYSA-N	175.195	0.417	0	40	ACAB	
N[C@H](CC(=O)c1cccs1)C(=O)O	5997539	XUGCZDJCOYYMLB-RXMQYKEDSA-N	199.231	0.733	0	40	ACAB	biogenic,in-vitro
O[C@H]1C[C@@H](O)c2ccccc2[C@H]1O	6117446	JZINUBOCUVPLGH-KXUCPTDWSA-N	180.203	0.518	0	40	ACAB	biogenic,in-vitro
C[C@H](Sc1ncn[nH]1)C(=O)O	8362800	OWBRQFLNBAGCPU-VKHMYHEASA-N	173.197	0.370	0	40	ACAB	in-vitro
C[C@H](O)CCCN	19674935	VJGRDSFPHUTBBE-YFKPBYRVSA-N	103.165	0.106	0	40	ACAB	in-vitro
C[C@H]1Oc2cccc(N)c2NC1=O	31947302	IZKPTNINVYYROO-RXMQYKEDSA-N	178.191	0.988	0	40	ACAB	
COc1c(N)cccc1O	34268616	VTRKJVRJTVKUIA-UHFFFAOYSA-N	139.154	0.983	0	40	ACAB	in-vitro
COC(=O)/C=C/c1cc[n+](C)cc1	36430985	BGSASGKQGMSAHO-ONEGZZNKSA-N	178.211	0.697	0	40	ACAB	
CN[C@H](C)c1cnccn1	37469101	SRSAPHQSHGUVKN-ZCFIWIBFSA-N	137.186	0.757	0	40	ACAB	
Cc1ccnc(CN)c1F	39049935	OLOMPDJDZSJIRC-UHFFFAOYSA-N	140.161	0.988	0	40	ACAB	
CCO[C@@H](C)C(=O)Nc1cnn(C)c1	58173255	PXKDQMUHSAKNFH-ZETCQYMHSA-N	197.238	0.784	0	40	ACAB	
Nc1nsc(N2CCCC2)n1	72266540	XAJOBTVVERAOQZ-UHFFFAOYSA-N	170.241	0.721	0	40	ACAB	in-vitro
CN1CCNc2cnc(Cl)nc21	77054754	JAOCALWYCRAAPN-UHFFFAOYSA-N	184.630	0.992	0	40	ACAB	
COC(=O)c1cc(C)ncc1N	82403112	DJRWLEJRTANVJG-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
O=C(O)[C@@H]1CCc2nccn21	82407874	NNZXVRKUFXOFMY-YFKPBYRVSA-N	152.153	0.455	0	40	ACAB	
CO[C@@H](C)c1nccc(N)n1	86590681	UAPNIJQMNHSPOA-YFKPBYRVSA-N	153.185	0.766	0	40	ACAB	
Oc1cccc([C@H]2CNCCN2)c1	95067854	DCIVTGUMDABITM-SNVBAGLBSA-N	178.235	0.626	0	40	ACAB	in-vitro
COC(=O)C(C)(C)N(C)C	95619265	LYRCQLASMUAFIC-UHFFFAOYSA-N	145.202	0.500	0	40	ACAB	
C[C@@](N)(CN)c1ccncc1	96509470	CCJNSBZSKFASSY-MRVPVSSYSA-N	151.213	0.214	0	40	ACAB	
CC(=O)[C@](C)(Cl)S(C)(=O)=O	96518333	ZDWFBTHHWGNYFF-RXMQYKEDSA-N	184.644	0.575	0	40	ACAB	
CNC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	100212651	QDIURVLTYFGLCN-BIIVOSGPSA-N	151.209	0.945	0	40	ACAB	
O=C1C[C@H]2[C@H]3[C@H]4C(=O)C[C@@H]5[C@@H]([C@@H]14)[C@H]2[C@@H]53	104291639	KNGUUABQLYGHKC-FEEZWBHFSA-N	188.226	0.902	0	40	ACAB	
O[C@@H]1CC[C@@H]2CC[C@H]1N2	104693890	AOYUQKRGAQMSJV-RRKCRQDMSA-N	127.187	0.262	0	40	ACAB	
Nc1ccn2cc(C(=O)O)nc2c1	107165414	ZFMMFKLCTIIEGV-UHFFFAOYSA-N	177.163	0.615	0	40	ACAB	
NC[C@@H](O)[C@@H]1COc2ccccc21	217548113	CSQRMTNUWYLAQQ-RKDXNWHRSA-N	179.219	0.482	0	40	ACAB	
CCn1ncc2c1CC[C@H](O)C2	219395960	OBWBDSBXVWIWNA-QMMMGPOBSA-N	166.224	0.753	0	40	ACAB	
CC(C)Cc1nnc(CO)o1	223765072	INZPBVNLWVISFT-UHFFFAOYSA-N	156.185	0.760	0	40	ACAB	
O=c1cc(OC2CCC2)nc[nH]1	236411873	TUXJZGKHCZKANQ-UHFFFAOYSA-N	166.180	0.701	0	40	ACAB	
CCOC(=O)c1ccn(CC(=O)O)n1	408717378	ZEKVRSHXSAQYFZ-UHFFFAOYSA-N	198.178	0.144	0	40	ACAB	
O=C1NCCC[C@@H]1Oc1cnccn1	585655125	STPMRLQJSOPVOD-ZETCQYMHSA-N	193.206	0.134	0	40	ACAB	
CCCn1ccc(CCO)n1	685936699	RGUAXJIZFDCBPQ-UHFFFAOYSA-N	154.213	0.828	0	40	ACAB	
CN(C)c1nnnn1-c1ccccc1	1389260	KDHQICGRBOLARA-UHFFFAOYSA-N	189.222	0.728	0	40	ACAB	
COC(=S)C(=S)OC	1565515	KZVYJHMTZFDJEM-UHFFFAOYSA-N	150.224	0.934	0	40	ACAB	
CC(C)[C@H]1C[C@@H](CO)NC1=O	4203203	MZARDIUTIFMTSJ-NKWVEPMBSA-N	157.213	0.139	0	40	ACAB	
CCN1CCN(C(=S)NC)CC1	4546147	WLLYKIKRCLUZGI-UHFFFAOYSA-N	187.312	0.128	0	40	ACAB	
O=C(Nc1nccs1)c1ncn[nH]1	5605231	ACIFMVMFPWEOPJ-UHFFFAOYSA-N	195.207	0.514	0	40	ACAB	
C[C@H](N)COC[C@H]1CCCO1	6678400	LLSWRLZOQCLMJS-JGVFFNPUSA-N	159.229	0.529	0	40	ACAB	
Nc1ccc([C@@H]2OCOC[C@H]2O)cc1	8782745	ZARWRSAEAFVTAB-ZJUUUORDSA-N	195.218	0.675	0	40	ACAB	
CC[C@H](C)[C@@H](O)C(=O)OC	14491047	OQXGUAUSWWFHOM-NTSWFWBYSA-N	146.186	0.566	0	40	ACAB	
CCCNC(=O)[C@H](N)CC(C)C	19433547	AOCMGSAEDNRBKZ-MRVPVSSYSA-N	172.272	0.886	0	40	ACAB	
O=C(O)[C@@H]1CCCN1CC(F)F	20348875	MHIFVURVOWEOFY-YFKPBYRVSA-N	179.166	0.801	0	40	ACAB	
COC(=O)c1cc(=O)[nH]s1	22063188	JIVHGUBSIXQWFG-UHFFFAOYSA-N	159.166	0.223	0	40	ACAB	in-vitro
Cc1cc2c(=O)oc(=O)[nH]c2s1	32919145	KUYVNJOOVJOKCR-UHFFFAOYSA-N	183.188	0.851	0	40	ACAB	
COc1ncnc2c1CNCC2	35270253	FAQYDZRQALQEDF-UHFFFAOYSA-N	165.196	0.131	0	40	ACAB	in-vitro
CCCOC(=O)N1CCNCC1	39113838	IGXBNWXKQPCCCJ-UHFFFAOYSA-N	172.228	0.438	0	40	ACAB	
CN(Cc1cnn(C)c1)C(=O)C1CC1	40040481	BIVJMFIAGVBCEI-UHFFFAOYSA-N	193.250	0.789	0	40	ACAB	
COC(=O)CC(=O)c1cnn(C)c1C	48622971	DVAXKFLVUKGGFE-UHFFFAOYSA-N	196.206	0.474	0	40	ACAB	
C[C@H]1CNCCN1Cc1nccn1C	54373919	KFGDWJPWEMDVKB-VIFPVBQESA-N	194.282	0.214	0	40	ACAB	in-vitro
OCCn1nccc1C1CCNCC1	57217689	PACPCAVBQIGQPX-UHFFFAOYSA-N	195.266	0.342	0	40	ACAB	in-vitro
CCSc1nc(OC)cc(=O)[nH]1	59417354	MHJFSXBWSIUFHS-UHFFFAOYSA-N	186.236	0.891	0	40	ACAB	
O=C1C=C[C@H](c2ccccc2)NN1	62716029	HRYSSOWUYGHHTO-SECBINFHSA-N	174.203	0.918	0	40	ACAB	
O=C(O)C1=CCCO1	71606170	NFTOEHBFQROATQ-UHFFFAOYSA-N	114.100	0.375	0	40	ACAB	
CCCCn1sc(N)nc1=O	72226362	INCLHZHLQKOJEX-UHFFFAOYSA-N	173.241	0.687	0	40	ACAB	
Cn1cc([C@@H]2CNCCO2)cn1	72295119	KSBIDPYAPFHSRG-QMMMGPOBSA-N	167.212	0.081	0	40	ACAB	in-vitro
CC1CCN([C@@H]2CNC[C@@H]2O)CC1	82524036	XMWNNWUOGTYCSF-ZJUUUORDSA-N	184.283	0.051	0	40	ACAB	
Cn1nccc1[C@H]1CNCCO1	82852957	IHUUUXDJWBUGQS-MRVPVSSYSA-N	167.212	0.081	0	40	ACAB	in-vitro
NCc1cc(=O)[nH]c(C2CCC2)n1	83137489	CYVHDBGXINFZOG-UHFFFAOYSA-N	179.223	0.496	0	40	ACAB	
C[C@]1(C(F)(F)F)CNC[C@@H]1CO	83294606	HLUKLYHUWNIYHM-RITPCOANSA-N	183.173	0.767	0	40	ACAB	
COC(=O)c1coc(C(=O)O)c1	95348386	PZYXXQCGMMNAFE-UHFFFAOYSA-N	170.120	0.764	0	40	ACAB	in-vitro
CCC1(CC)CNCCS1(=O)=O	95883937	CMPUHVSGPDKAOX-UHFFFAOYSA-N	191.296	0.563	0	40	ACAB	in-vitro
CCCCOC(=O)[C@H](C)N	95939087	RJJXSCQQRYCPLW-LURJTMIESA-N	145.202	0.677	0	40	ACAB	in-vitro
OC1C[C@H]2CC[C@H](C1)N2	100002477	YYMCYJLIYNNOMK-PHDIDXHHSA-N	127.187	0.262	0	40	ACAB	endogenous,in-man
Cn1nc([C@@H]2CCCCN2)cc1O	100652377	ZLXZYEJHCYPWQG-ZETCQYMHSA-N	181.239	0.940	0	40	ACAB	
Cn1cnc2ccc(C(=O)O)nc21	108365780	LQWDYRYUDLYQKW-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	in-vitro
CC[C@H]1C[C@H](O)CN1CCF	217875416	MXKKVEPSYNPNCA-YUMQZZPRSA-N	161.220	0.801	0	40	ACAB	
N[C@@H]1CCC[C@H]1Oc1ncncc1F	1878483132	LFSCGCSNCIJUAQ-HTQZYQBOSA-N	197.213	0.874	0	40	ACAB	
CCC[C@@H](O)[C@@H](N)CC	1759078	LXHUAPWNXDAINJ-NKWVEPMBSA-N	131.219	0.885	0	40	ACAB	
O=C(NCCCO)c1ccncc1	2028045	BUKPLUSBDNCVQC-UHFFFAOYSA-N	180.207	0.194	0	40	ACAB	
NCCn1cc(Br)cn1	2558412	UGKQCCBPFFPSHB-UHFFFAOYSA-N	190.044	0.604	0	40	ACAB	
C[C@@H]1C[C@@H](C)S(=O)(=O)C1	3860426	WKFQMDFSDQFAIC-PHDIDXHHSA-N	148.227	0.830	0	40	ACAB	
CC1(C)C[C@]2(C)NCCN2C(=S)N1	6634199	CZRQBZCRPYXRLZ-SECBINFHSA-N	199.323	0.665	0	40	ACAB	
COC(=O)/C(C)=C/[N+](=O)[O-]	8655546	USIWNCYWAGSARG-ONEGZZNKSA-N	145.114	0.340	0	40	ACAB	
C[C@@H]1NCCc2nccnc21	20974167	NREAXSXHEQIWTH-LURJTMIESA-N	149.197	0.683	0	40	ACAB	
COCCc1nccc(C(=O)O)n1	26505887	KAWWDSNADNPDSX-UHFFFAOYSA-N	182.179	0.364	0	40	ACAB	
CCCc1nc(=N)s[nH]1	29412429	FFNJNXAQRQAKMW-UHFFFAOYSA-N	143.215	0.903	0	40	ACAB	
O=C(N[C@@H]1CCNC1)c1ccccc1	34558220	FAVZGMWROXRERG-SNVBAGLBSA-N	190.246	0.778	0	40	ACAB	in-vitro
Cc1c[nH]c(CCCN)n1	37507266	GJQMYAJNDMSOKE-UHFFFAOYSA-N	139.202	0.609	0	40	ACAB	in-vitro
CCOC(=O)/C(C)=C(/C)N	38892071	AHHWYDQKFSHGNI-WAYWQWQTSA-N	143.186	0.802	0	40	ACAB	in-vitro
O=C1C[C@@H]2CC[C@H](C1)C2=O	39240897	GLUULYCPFODBLV-OLQVQODUSA-N	138.166	0.945	0	40	ACAB	
c1c2c(cc3[nH]nnc13)OCO2	39315678	FDYKQHQCMZDLQE-UHFFFAOYSA-N	163.136	0.687	0	40	ACAB	
NC[C@H]1CCCN1CC1CC1	39781750	QFIYFROFRTUSPW-SECBINFHSA-N	154.257	0.820	0	40	ACAB	
O=C1Cc2c(ccnc2F)N1	44713109	UZEIPGVQAAJMOC-UHFFFAOYSA-N	152.128	0.715	0	40	ACAB	
O=C1Cc2ccnc(F)c2N1	44713212	NTCCXQKWGVIPDI-UHFFFAOYSA-N	152.128	0.715	0	40	ACAB	
CS[C@H]1CCNC1	51784154	YRUWMEUBLIEWGY-YFKPBYRVSA-N	117.217	0.711	0	40	ACAB	
COc1ccc2c(c1)C[C@H](CO)O2	62714192	LRIFROSFCQJXFN-SECBINFHSA-N	180.203	0.991	0	40	ACAB	
N[C@H]1CCCN(C2CCC2)C1	68954777	OGSPMLPOTYMZBP-QMMMGPOBSA-N	154.257	0.962	0	40	ACAB	
C1CC[C@]2(CCNC2)NC1	76914645	LXSHABMIUZYHDJ-MRVPVSSYSA-N	140.230	0.492	0	40	ACAB	
CNC(=O)[C@@H](O)c1ccccc1OC	77295704	RTXMRFHKUKGCPR-VIFPVBQESA-N	195.218	0.475	0	40	ACAB	
C[C@@H](N)c1nc(=O)c2ccccc2[nH]1	82530201	HBVIYECEIAROEK-ZCFIWIBFSA-N	189.218	0.943	0	40	ACAB	
CC[C@@]1(C2CC2)NC(=O)NC1=O	83057018	GLSCDZISIMJMMB-QMMMGPOBSA-N	168.196	0.385	0	40	ACAB	in-vitro
Cc1c([C@@H]2C[C@H]2N)cnn1C	86552750	IHWXVESOTKBSJR-POYBYMJQSA-N	151.213	0.543	0	40	ACAB	
C[C@@H](CCCO)NCc1cnn(C)c1	87358162	IUAXOQXGYSCIFW-VIFPVBQESA-N	197.282	0.671	0	40	ACAB	
COC(=O)c1ccc2c(n1)NC(=O)C2	95080543	JJASDLYRCPMUAM-UHFFFAOYSA-N	192.174	0.363	0	40	ACAB	in-vitro
CC(=O)N1CCC2(CCNCC2)CC1	95938213	IJAGJCNXGXEORG-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	
CC(C)(O)C1CC(N)C1	98184543	YIHPWULVQBWRRH-UHFFFAOYSA-N	129.203	0.495	0	40	ACAB	
CCOC1=CCC(=O)O1	100054034	GBYPPOWHUJITTP-UHFFFAOYSA-N	128.127	0.811	0	40	ACAB	
C[C@H]1C[C@@H](C)CN(C(=N)N)C1	100231638	SIMZYHKFUYGMAA-KNVOCYPGSA-N	155.245	0.858	0	40	ACAB	
C[C@H]1CCC(=O)CN1	104627283	VCUFRSQXYNMHHX-YFKPBYRVSA-N	113.160	0.327	0	40	ACAB	
CC1(C)C(=O)Nc2ncncc21	142266702	CRMSVJAOZAUGPA-UHFFFAOYSA-N	163.180	0.706	0	40	ACAB	
O=Cc1cc(F)c2c(c1)NC(=O)CO2	149668647	YHPUYZUWGDSMNO-UHFFFAOYSA-N	195.149	0.969	0	40	ACAB	
O=C1N[C@@H](c2ccccc2)C[C@H]1CO	218687307	SFYCKSQZOPPITL-VHSXEESVSA-N	191.230	0.856	0	40	ACAB	
CC(C)(C)c1c[nH]c(N)c1C(N)=O	257198247	XCZJLFPWLHEJQS-UHFFFAOYSA-N	181.239	0.993	0	40	ACAB	
CC(C)OCc1c(CN)cnn1C	408715970	HIKFLOMLBBDYFN-UHFFFAOYSA-N	183.255	0.804	0	40	ACAB	
N[C@H]1COC12CCC2	953073684	GFSRCOGSVBKORF-YFKPBYRVSA-N	113.160	0.267	0	40	ACAB	
CN(c1cnccn1)[C@@H]1CC[C@@]1(C)O	1776009652	VRQJYGZTTBTLHV-PSASIEDQSA-N	193.250	0.826	0	40	ACAB	
CC(=O)c1cnc2n(c1=O)CCS2	1395781	QBCLJAGTRMZNDH-UHFFFAOYSA-N	196.231	0.552	0	40	ACAB	
C[C@@H](N)[C@H](O)c1cccc(O)c1	1678600	WXFIGDLSSYIKKV-MUWHJKNJSA-N	167.208	0.773	0	40	ACAB	in-vitro
C[C@H](O)C(O)=S	2043774	UKGVIOAJJOUOII-REOHCLBHSA-N	106.146	0.253	0	40	ACAB	
N[C@]1(C(=O)O)C[C@@H]1c1ccccc1	2507586	MRUPFDZGTJQLCH-PSASIEDQSA-N	177.203	0.956	0	40	ACAB	
C[C@H]1CC[C@H](O)[C@@H]1O	2566221	KANFKJUPLALTDB-HCWXCVPCSA-N	116.160	0.138	0	40	ACAB	
N[C@@H]1COc2ccccc2[C@H]1O	3608788	HCUMBNVFLOJFSA-VXNVDRBHSA-N	165.192	0.440	0	40	ACAB	in-vitro
CCC(=O)NC1CCNCC1	4575155	RWIXVBSTSIXRQL-UHFFFAOYSA-N	156.229	0.265	0	40	ACAB	in-vitro
O=C1O[C@H]2C=C[C@@H](O)[C@@H]3CC=C[C@H]1[C@@H]23	4831104	VTDYBGTVRNKWAL-CIQUZCHMSA-N	192.214	0.651	0	40	ACAB	
C1=COCCO1	5134270	HIZVCIIORGCREW-UHFFFAOYSA-N	86.090	0.504	0	40	ACAB	in-vitro
CC[C@H](C)C(=O)N1CCOCC1	5664933	OVDVQCOFLRQRTQ-QMMMGPOBSA-N	171.240	0.891	0	40	ACAB	
Cc1c(CNC2CC2)cnn1C	12396907	RBROTMKJNIUDJF-UHFFFAOYSA-N	165.240	0.981	0	40	ACAB	
CC[C@H](C(N)=O)n1cc(C)cn1	12398410	OZLKZWXHLAQFON-SSDOTTSWSA-N	167.212	0.628	0	40	ACAB	
N=C(N)c1ccc(N2CCCC2)nc1	19470551	ODFQDBVKPBIKBH-UHFFFAOYSA-N	190.250	0.966	0	40	ACAB	in-vitro
C[C@H]1CCC[C@@H](C(N)=O)N1	19483544	HFYKELFWTYUAGF-WDSKDSINSA-N	142.202	0.002	0	40	ACAB	
CC(C)N1CCN(CCCN)CC1	19688170	IZXMGGLFJGYNBW-UHFFFAOYSA-N	185.315	0.361	0	40	ACAB	in-vitro
CC(=O)[C@@H]1CCCN1	31829428	FYCFJMPASVKULQ-LURJTMIESA-N	113.160	0.327	0	40	ACAB	endogenous,in-man
Cn1cc(C=O)n(C)c1=S	32192531	SGBRFVMVOMQSDL-UHFFFAOYSA-N	156.210	0.906	0	40	ACAB	
CC(C)C(=O)N[C@@H]1CCNC1	36286641	WFQMALVBKGTPHT-SSDOTTSWSA-N	156.229	0.121	0	40	ACAB	
C/C=C/P(=O)(O)O	38611895	XWCIXXXLOAAWPU-NSCUHMNNSA-N	122.060	0.698	0	40	ACAB	
C[C@@H]1CC[C@H]1O	59457227	HVPLFSASJVVSHR-RFZPGFLSSA-N	86.134	0.777	0	40	ACAB	in-vitro
CNC(=O)c1ccc2nnn(O)c2c1	67321358	JJQCBZYDSLZQAQ-UHFFFAOYSA-N	192.178	0.028	0	40	ACAB	
Cn1ccc(N)c1	71495165	GDQSDZRZHLAVCU-UHFFFAOYSA-N	96.133	0.607	0	40	ACAB	
O=C1N=N[C@@H]2C=NC=C[C@H]12	71785227	NQYUOIWVPHQJNT-CRCLSJGQSA-N	135.126	0.562	0	40	ACAB	
CCc1nc(C(C)(C)N)[nH]c(=O)c1C	71859257	HUVFGHSUMKHJPK-UHFFFAOYSA-N	195.266	0.835	0	40	ACAB	
C[C@@H]1N[C@H](C(=O)O)[C@@H](C)[C@H]1[C@@H](C)O	72210483	OUGUROIBXKNTGI-TXXZRHAASA-N	187.239	0.064	0	40	ACAB	
O=c1[nH]nc2cncc(Cl)n12	82163859	SJKKQNWFYONCAP-UHFFFAOYSA-N	170.559	0.071	0	40	ACAB	
CC[C@@H]1CNCC12OCCO2	82164912	WAOSQYAZHHWOTE-SSDOTTSWSA-N	157.213	0.359	0	40	ACAB	in-vitro
CCn1nc(C)cc1C(=O)N(C)OC	82367165	XSYREBSOCHJLTF-UHFFFAOYSA-N	197.238	0.845	0	40	ACAB	
Cn1nccc1[C@@H]1CCNC1	82407933	PZNBWWUBSBNMEC-SSDOTTSWSA-N	151.213	0.497	0	40	ACAB	
Cc1nnc2cccc(C(=O)O)n12	84333479	NYEHMNJQFYDDJC-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
C[C@H]1C[C@H](N)CO1	88189612	HLAUKISKFSLYFI-WHFBIAKZSA-N	101.149	0.123	0	40	ACAB	
CO[C@H]1[C@H](CN)C12CCOCC2	96509564	UODZPLOZVHCKGY-YUMQZZPRSA-N	171.240	0.387	0	40	ACAB	
CC(C)(C)OC(=O)/C=C\C(=O)O	100079181	BAXKSCVINAKVNE-PLNGDYQASA-N	172.180	0.969	0	40	ACAB	
O=C1N[C@H]2CC=C[C@H]1C2	100247549	MAXOBECCTHQVBS-WDSKDSINSA-N	123.155	0.451	0	40	ACAB	
O[C@@H]1COC[C@@H]1OCc1ccccc1	136682817	FNVLHINATFTNQV-MNOVXSKESA-N	194.230	0.963	0	40	ACAB	
CCOC(=O)C(=O)Cc1ccco1	168227553	TXTNQKFBDXJERM-UHFFFAOYSA-N	182.175	0.954	0	40	ACAB	
NC[C@@H]1CCN(CC2CC2)C(=O)C1	217539539	SQZYQFIVNPWUQZ-SECBINFHSA-N	182.267	0.594	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC(=O)N(C)[C@H]1C2	225802675	CJEFZYLOPXMVPG-CSMHCCOUSA-N	197.234	0.416	0	40	ACAB	
N[C@H]1COCC[C@@]12CCCO2	242750566	ZTIKVPGQKMGSML-YUMQZZPRSA-N	157.213	0.283	0	40	ACAB	
CN1CCC(C(F)(F)CN)CC1	257950537	WDPHSQCBGKWKFU-UHFFFAOYSA-N	178.226	0.922	0	40	ACAB	
O=C1NC(=O)/C(=C\c2cccs2)N1	72154	NKNQLJMAPSUXLZ-GQCTYLIASA-N	194.215	0.928	0	40	ACAB	in-vitro
c1ccc(Cn2cnnn2)cc1	406354	AQBHAXPSOCMLGV-UHFFFAOYSA-N	160.180	0.721	0	40	ACAB	
CCN1C(=O)CSC1=O	1319370	IKQROFBYABVNTB-UHFFFAOYSA-N	145.183	0.702	0	40	ACAB	
N[C@H]1Cc2cc(O)ccc2C1=O	1712539	PYOMFIGHYXHKLD-QMMMGPOBSA-N	163.176	0.458	0	40	ACAB	
C/C=C(/C)C1(C)C(=O)NC(=O)NC1=O	1844715	ITHOKDWHQRDSAG-PLNGDYQASA-N	196.206	0.325	0	40	ACAB	
C[C@H]1CN(C)[C@H](C)C[C@]1(O)CCN	2381324	DAWYGKVEFAQSQF-IVZWLZJFSA-N	186.299	0.426	0	40	ACAB	
Cc1nn(Cn2cccn2)c(C)c1N	2535134	JRRBFDLQTGANCK-UHFFFAOYSA-N	191.238	0.784	0	40	ACAB	
CCCCCNC(=S)NN	3394820	XNTMPLHUDNWDCQ-UHFFFAOYSA-N	161.274	0.514	0	40	ACAB	in-vitro
CCO[C@H]1CSCC(=O)N1	3846693	LOTAAXXVRBAOEQ-LURJTMIESA-N	161.226	0.212	0	40	ACAB	
CCOC(=O)/C=C/[C@@H]1O[C@H]1C	4729791	SLYGAZAJIHMCNT-UGLWGPHMSA-N	156.181	0.893	0	40	ACAB	
C[C@@H]1OC(=O)c2c(O)cccc2[C@@H]1O	6067069	STSOHAOGZMLWFR-SSDLBLMSSA-N	194.186	0.985	0	40	ACAB	endogenous,in-man
O=CNc1ccc(O)c(C(=O)O)c1	6092077	QGAYHKZPLHBHSD-UHFFFAOYSA-N	181.147	0.659	0	40	ACAB	in-vitro
CCC(=O)Nc1nonc1C(=O)O	6461904	LOKOBMSWDMCGRI-UHFFFAOYSA-N	185.139	0.116	0	40	ACAB	
CC[C@@H](C)NC(=O)C(=O)NC1CC1	6596312	SNORGPMLQRQKNI-ZCFIWIBFSA-N	184.239	0.180	0	40	ACAB	
Cc1nc(-c2nonc2C)n[nH]1	6658031	ISGLRUWTNKBGBM-UHFFFAOYSA-N	165.156	0.472	0	40	ACAB	
CC(C)CC(=O)NCCC(=O)O	11891622	FPGIUJGAKPQJQX-UHFFFAOYSA-N	173.212	0.623	0	40	ACAB	
C[C@@H](C1CC1)[C@@H](N)C(=O)O	13347821	NAKLBXVLJBZSIP-UJURSFKZSA-N	143.186	0.444	0	40	ACAB	in-vitro
CN(C(N)=O)c1ccc(O)cc1	19281575	AXMQZCPLAYDHAX-UHFFFAOYSA-N	166.180	0.907	0	40	ACAB	in-vitro
CC(C)CN1CCO[C@@H](CO)C1	21951443	HQDJQJVJHWSKDS-SECBINFHSA-N	173.256	0.336	0	40	ACAB	in-vitro
N[C@H]1c2ccccc2C[C@H]1CO	32099001	NUYCSMIPFIJMQL-WCBMZHEXSA-N	163.220	0.851	0	40	ACAB	in-vitro
CN[C@@H]1CCCN(C)C1	32194666	KGECUXOREWNBGK-SSDOTTSWSA-N	128.219	0.300	0	40	ACAB	in-vitro
Nc1ncc(CCC(=O)O)[nH]1	32195122	HJTNPVMMYKBUPQ-UHFFFAOYSA-N	155.157	0.009	0	40	ACAB	
NC(=O)Nc1cccc(C(N)=O)c1	34489406	LGOWFSKDBNLERS-UHFFFAOYSA-N	179.179	0.276	0	40	ACAB	
COc1ccccc1[C@@H](N)CN	35677087	XUBNIEXLYZKEQM-QMMMGPOBSA-N	166.224	0.654	0	40	ACAB	in-vitro
CC(=O)c1ccc2c(c1)=NC(=O)N=2	40148470	MKFJSUUMFVYWKE-UHFFFAOYSA-N	174.159	0.262	0	40	ACAB	
Cn1nccc1[C@H](N)c1cccnc1	69020420	JOPCEVXFBARSJY-SNVBAGLBSA-N	188.234	0.863	0	40	ACAB	
Cc1nnc2n1CCC[C@@H]2C(=O)O	74302701	QNTKYIFTDGWSBF-LURJTMIESA-N	181.195	0.549	0	40	ACAB	
CCC[C@@H]1CNC[C@H]1O	76572523	PYJRWXOAVMGHNR-RNFRBKRXSA-N	129.203	0.367	0	40	ACAB	
OCC(CO)c1cccc(F)c1	78870088	GLVQOLNQHNHNFO-UHFFFAOYSA-N	170.183	0.894	0	40	ACAB	
CN(C1CC1)[C@H]1CCN(CC(=O)O)C1	79419766	RCKDDMWNMDGCNU-VIFPVBQESA-N	198.266	0.240	0	40	ACAB	
COc1cc(=O)[nH]cc1C(=O)O	83270913	DXIKTCXFMVJJCY-UHFFFAOYSA-N	169.136	0.082	0	40	ACAB	
O=C(O)c1cnn([C@H]2CCCNC2)c1	84252915	JFVFYHZORDMRFA-QMMMGPOBSA-N	195.222	0.506	0	40	ACAB	in-vitro
NC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	85385502	BTLCXFLVMVTXNO-JKUQZMGJSA-N	153.181	0.087	0	40	ACAB	
c1cc2ccc(-c3nnn[nH]3)nc2[nH]1	95235067	IUYAGEFGGJSPDD-UHFFFAOYSA-N	186.178	0.743	0	40	ACAB	
CN1[C@H]2CC[C@@H]1C[C@H](CO)C2	100017946	BIGDJAVQKHVADY-AYMMMOKOSA-N	155.241	0.852	0	40	ACAB	
CN1C[C@H]2C[C@@H]2C1	118147110	OBAXRSXTJUNZRQ-PHDIDXHHSA-N	97.161	0.568	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]1/C=C\C(N)=O	211666759	KXZHLPQPPVLJPN-QUVJZYQGSA-N	183.207	0.227	0	40	ACAB	
NC[C@H](C(N)=O)C1CCCCC1	215242087	ATKMWZFMSFAZHE-QMMMGPOBSA-N	170.256	0.627	0	40	ACAB	
COC(=O)C[C@@H](CC(=O)O)C(F)F	217643836	JWASXQYYEJQCLJ-SCSAIBSYSA-N	196.149	0.906	0	40	ACAB	
CCNC(=O)[C@H]1CNCC[C@@H]1C	217678644	RGCUNIOXHMKPIU-YUMQZZPRSA-N	170.256	0.368	0	40	ACAB	
C[C@@H]1CCNC[C@@H]1C(=O)N(C)C	217781100	IJVMQWQUSSPNMT-SFYZADRCSA-N	170.256	0.320	0	40	ACAB	
COC(=O)[C@H]1Cc2cn(C)nc2C1	225796013	KABJOKRWRXDUOC-LURJTMIESA-N	180.207	0.308	0	40	ACAB	
Cn1cc2c(n1)CC[C@@H]2CO	225796079	IXMWLFLNNYRYNU-ZCFIWIBFSA-N	152.197	0.442	0	40	ACAB	
CC(C)(C)C(=O)N1C[C@H]2[C@@H](CN)[C@H]2C1	248262521	MWZNEGPILIBSRO-AYMMMOKOSA-N	196.294	0.696	0	40	ACAB	
CCn1nc(N)cc1CN(C)C	257944381	RHSSQHYLVSUCLF-UHFFFAOYSA-N	168.244	0.547	0	40	ACAB	
O=[n+]1ccc(Br)c[nH]1	334139259	UJUNQTFVGBPTOY-UHFFFAOYSA-N	175.993	0.692	0	40	ACAB	
Cc1cncc(O[C@H]2CCNC2=O)n1	585652075	VMJYWQXIJKRYCK-ZETCQYMHSA-N	193.206	0.052	0	40	ACAB	
CSCSC[C@@H](N)C(=O)O	1614703	VHYPETWOECSQQP-SCSAIBSYSA-N	181.282	0.452	0	40	ACAB	
Cc1csc[n+]1C	1715414	RHRPPNDIWVFSRX-UHFFFAOYSA-N	114.193	0.881	0	40	ACAB	in-vitro
O=C(O)[C@H]1Nc2ccccc2NC1=O	2031957	QUUDQDSWVWOIPR-ZETCQYMHSA-N	192.174	0.504	0	40	ACAB	
C[C@@H]1C[C@@H](O)CN(C)C1	2570272	CBRMWULTQJIPNA-RNFRBKRXSA-N	129.203	0.319	0	40	ACAB	
CN1CC[C@H](O)[C@H]2CCC[C@@H]21	4717585	SYOFKZCZCYMACF-CIUDSAMLSA-N	155.241	0.852	0	40	ACAB	
CC(C)(C)[C@@H]1NC(=O)NC1=O	5481479	URPVILVQHHXONU-SCSAIBSYSA-N	156.185	0.241	0	40	ACAB	in-vitro
OC[C@H]1CC=CC[C@@H]1CO	5492655	FQCJBRVTYJVAEF-HTQZYQBOSA-N	142.198	0.553	0	40	ACAB	
C[C@H](N)C(=S)N1CCCC1	13529569	JUPUJRCJICHRIW-LURJTMIESA-N	158.270	0.757	0	40	ACAB	
CCCC[C@@H](NC(N)=O)C(=O)O	13537030	CRTBNFJSWPZSQM-RXMQYKEDSA-N	174.200	0.298	0	40	ACAB	in-vitro
O=c1cc(O)c2cc(O)ccc2[nH]1	14684908	ICXJZXRLHXMASZ-UHFFFAOYSA-N	177.159	0.939	0	40	ACAB	
CCNc1ncnc2[nH]cnc12	16758152	GSVFENCKYURWTI-UHFFFAOYSA-N	163.184	0.785	0	40	ACAB	
Nc1cccnc1NCCCO	20278605	NCHJHFMLMZFTAM-UHFFFAOYSA-N	167.212	0.458	0	40	ACAB	
Cc1n[nH]c(C(=O)O)c1F	28824280	GCCITEYZWDUSEN-UHFFFAOYSA-N	144.105	0.555	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1CNCC[C@@H]1C	34119836	RHZNGIWPRAAMNE-JGVFFNPUSA-N	171.240	0.795	0	40	ACAB	
CCO[C@H](CC)C(=O)O	37373708	JEPGPKGGSYXGKV-RXMQYKEDSA-N	132.159	0.886	0	40	ACAB	in-vitro
O=C(O)[C@]12CC[C@H](C[C@@H]1O)C2	39259257	VNLXGAINUPBXNF-CHKWXVPMSA-N	156.181	0.622	0	40	ACAB	
CCOc1cc(CO)ccn1	40882818	CFTDFTSWQRFROI-UHFFFAOYSA-N	153.181	0.973	0	40	ACAB	
Nc1nc([C@H](N)c2ccccc2)n[nH]1	41050706	FKFZOEBSCVGUEC-SSDOTTSWSA-N	189.222	0.435	0	40	ACAB	
CC(=O)N1CCCC(=O)CC1	43830550	OWNWLPCYZFLIHC-UHFFFAOYSA-N	155.197	0.588	0	40	ACAB	in-vitro
Cc1cc(/C=C/C(=O)O)n(C)n1	44214518	RHBZNFQYXOSLBU-ONEGZZNKSA-N	166.180	0.826	0	40	ACAB	
CCN[C@@H](C)CS(=O)(=O)CC	62152188	ONINZFLRQKPHGB-ZETCQYMHSA-N	179.285	0.419	0	40	ACAB	in-vitro
CC(C)Cn1cccc(CN)c1=O	62171197	WHGZZGIFFKKTHA-UHFFFAOYSA-N	180.251	0.963	0	40	ACAB	
c1ncc([C@@H]2CCCN2)cn1	66323468	IJQSRHRECQOAAX-QMMMGPOBSA-N	149.197	0.901	0	40	ACAB	
CC(C)[C@@H]([C@@H](CN)CO)N(C)C	72210609	MITVHFUHLODTFG-IUCAKERBSA-N	174.288	0.140	0	40	ACAB	
CCc1cc(C=O)n(C)n1	72219958	UOGCZCWOHJGLSV-UHFFFAOYSA-N	138.170	0.795	0	40	ACAB	
COc1ccc(CO)c(C)n1	72224014	ZCLKXIJNKORWPB-UHFFFAOYSA-N	153.181	0.891	0	40	ACAB	in-vitro
CCn1cc(-c2nccc(=O)[nH]2)cn1	72226209	NDQNRPYVNCFNFR-UHFFFAOYSA-N	190.206	0.653	0	40	ACAB	
Cc1ccc([C@H]2[C@@H](N)C(=O)N2C)cc1	72228257	MEFDSTFMDYCNNX-ZJUUUORDSA-N	190.246	0.835	0	40	ACAB	
C1C[C@H]2CCO[C@@H]2CN1	76571583	ADAVWIVNHOHLGV-NKWVEPMBSA-N	127.187	0.385	0	40	ACAB	
C[C@H](N)CCc1cn[nH]c1	76573865	PUBBQWAEJCZDLJ-LURJTMIESA-N	139.202	0.690	0	40	ACAB	
CN(C)Cc1noc(CCC(=O)O)n1	78400912	XGZPGJPCJZSTNG-UHFFFAOYSA-N	199.210	0.148	0	40	ACAB	
Nc1cc2[nH]c(=O)[nH]c2cc1C(=O)O	81977988	SRJPIRMGEWZPFI-UHFFFAOYSA-N	193.162	0.137	0	40	ACAB	
COC(OC)c1n[nH]c(=S)n1C	82238043	RFEOFUCNGFNLAO-UHFFFAOYSA-N	189.240	0.769	0	40	ACAB	
CC1(C)CC[C@@](N)(CO)C1	87773433	JJIYKIVMQGXIFH-QMMMGPOBSA-N	143.230	0.886	0	40	ACAB	
COCCOC1CC2(CNC2)C1	96509200	KEADVTYUYJWGAM-UHFFFAOYSA-N	171.240	0.401	0	40	ACAB	
F[C@H]1C[C@H]2C[C@H]1CN2	100134336	OAJNJXJCKQKODM-JKUQZMGJSA-N	115.151	0.706	0	40	ACAB	
OCCNC[C@@H]1C[C@H]2C=C[C@H]1C2	100837045	VVQJETZGBWTNJT-GUBZILKMSA-N	167.252	0.781	0	40	ACAB	
COCCN1C[C@@H]2CN[C@H](C)[C@H](C2)C1	103710930	BLSKHUSLROYWLV-OUAUKWLOSA-N	198.310	0.563	0	40	ACAB	
c1c[nH]c(C2CNC2)n1	104694201	FUUJTHNKOCYTDT-UHFFFAOYSA-N	123.159	0.097	0	40	ACAB	
CC(C)Oc1nccc(C(=O)O)n1	107343643	BGOBCHTZTRDJEC-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	
C[C@H]1COCC[C@H]1CN	107395962	NJEBROTUBZVEGR-BQBZGAKWSA-N	129.203	0.618	0	40	ACAB	in-vitro
Cn1nc2c(c1O)CCCN2	110751764	ZLHWTYGCLQPLMF-UHFFFAOYSA-N	153.185	0.484	0	40	ACAB	
CN1CCCC[C@H]2NCC[C@H]21	205685000	DKOMLADBVZMEGK-RKDXNWHRSA-N	154.257	0.833	0	40	ACAB	
CCn1nccc1[C@@H](O)CCO	252508380	XMIOZCBUYNEPRA-QMMMGPOBSA-N	170.212	0.319	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@H]1c1c[nH]nc1C2	575423563	GMWQLIJUMRNLEQ-ATVXKPNKSA-N	163.224	0.787	0	40	ACAB	
Cn1ncc2c1C[C@@H](CO)CCC2	575425628	VCHHBDFIHDSXMJ-QMMMGPOBSA-N	180.251	0.907	0	40	ACAB	
C[C@@H]1CCCC[C@@]1(N)C(=O)O	1671082	CGJBDGZSTFAYRN-SVRRBLITSA-N	157.213	0.979	0	40	ACAB	biogenic,in-vitro
N[C@@]1(C(=O)O)C[C@H]1c1cccc(O)c1	3644478	QJIGJBFNKLGGML-WPRPVWTQSA-N	193.202	0.662	0	40	ACAB	
N[C@H]1CC[C@@H]2CCC[C@@H](N)[C@@H]12	5600465	FPLBMCXCWOLOGR-KZVJFYERSA-N	154.257	0.851	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](C)C1=O	8535465	XLXHNYUBTZYEQX-NTSWFWBYSA-N	156.181	0.775	0	40	ACAB	in-vitro
CNCCCCC(=O)O	13356332	CMVZMERLBCRJAH-UHFFFAOYSA-N	131.175	0.461	0	40	ACAB	
Nc1cc(C2CC2)nn1CC(=O)O	20085894	IBMDYHOPKOCXIN-UHFFFAOYSA-N	181.195	0.427	0	40	ACAB	
COCCNc1ncccc1N	20278662	RZCMHQAESXUOOL-UHFFFAOYSA-N	167.212	0.722	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](N)CN1C1CC1	23844648	BXEZDTWKLTUSIV-NKWVEPMBSA-N	140.230	0.570	0	40	ACAB	in-vitro
C1CN[C@@H]2CCOC[C@H]2C1	24181081	OPSDHEWDTCRNPP-HTQZYQBOSA-N	141.214	0.775	0	40	ACAB	in-vitro
NC[C@@H](O)C1CCCC1	28221463	CKKJQSVPBUAERO-SSDOTTSWSA-N	129.203	0.496	0	40	ACAB	in-vitro
Cc1nnc(NC(=O)CCN)s1	31959006	JPNULBRFZYETAQ-UHFFFAOYSA-N	186.240	0.134	0	40	ACAB	
O=C(O)c1ccc([S@@](=O)O)cc1	34469681	NQDSVALAUVWDQL-UHFFFAOYSA-N	186.188	0.965	0	40	ACAB	
O=c1[nH]ccc2cc[nH]c12	34752614	CIRNDJMEVJYOAW-UHFFFAOYSA-N	134.138	0.856	0	40	ACAB	in-vitro
Cc1cc(O)nc2nnc(C)n12	35538286	HPWSYAFZNNTZMQ-UHFFFAOYSA-N	164.168	0.447	0	40	ACAB	
O=C(O)c1c[nH]n2cccc2c1=O	38671785	ZUCADCLTCASMIN-UHFFFAOYSA-N	178.147	0.326	0	40	ACAB	
COC(=O)[C@H]1CCO[C@@H]1C	39087514	JOQJAUHKZQYHKY-RITPCOANSA-N	144.170	0.584	0	40	ACAB	in-vitro
C[C@@H]1CNCCN1C[C@@H]1CCCO1	41202752	OLZONJQAOBYZMB-ZJUUUORDSA-N	184.283	0.459	0	40	ACAB	
CC(C)c1n[nH]cc1S(N)(=O)=O	42415329	DHYSPHBQHRPQCK-UHFFFAOYSA-N	189.240	0.181	0	40	ACAB	
CCc1cc2n[nH]c(=O)n2c(C)n1	45955774	NUPOQLAGRJTCJA-UHFFFAOYSA-N	178.195	0.288	0	40	ACAB	
Nc1ccn(CCCn2ccnc2)n1	49328174	QIWSITJPQXJZEK-UHFFFAOYSA-N	191.238	0.752	0	40	ACAB	in-vitro
Cc1nccn1[C@@H]1CCNC1	51783675	INHRHKUMMRINAQ-MRVPVSSYSA-N	151.213	0.726	0	40	ACAB	
N=C(N)NC1CCC1	52212179	BCKIKHQDFOWMJF-UHFFFAOYSA-N	113.164	0.022	0	40	ACAB	
CCN1CCC[C@H](NC)C1	53201333	KBDGONBZHXXCFY-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
NC[C@H]1CC12CCS(=O)(=O)CC2	54587902	PEWYBZKIPNBYLD-SSDOTTSWSA-N	189.280	0.160	0	40	ACAB	
CNCc1nccc(OC)c1OC	58824370	QAZJRLUQRWEAKX-UHFFFAOYSA-N	182.223	0.818	0	40	ACAB	
C[C@H](CC(=O)O)[C@@H]1CCCN1	72208187	ONEBMMNDSHTUTR-RQJHMYQMSA-N	157.213	0.849	0	40	ACAB	
CC(C)CN1CCC(NN)CC1	73652848	OZZPCLMSUOBSKC-UHFFFAOYSA-N	171.288	0.570	0	40	ACAB	
CCN(C[C@@H]1CCCN1)C(C)=O	79438074	UWPNDGSXNMIWKK-VIFPVBQESA-N	170.256	0.607	0	40	ACAB	
Cc1cc(N(C)CCN)n[nH]1	82406980	SGQQKFRFOVNASA-UHFFFAOYSA-N	154.217	0.113	0	40	ACAB	
NNc1ccc(O)cn1	82413849	SUWQKKPQNQDUNM-UHFFFAOYSA-N	125.131	0.073	0	40	ACAB	
Cc1nsc(N2CCC[C@@H]2CO)n1	83649311	OWGKQAJPNPJJOL-SSDOTTSWSA-N	199.279	0.808	0	40	ACAB	
COC(=O)/C=C/c1cnccn1	84817898	HRECFZPAXBAXEC-NSCUHMNNSA-N	164.164	0.663	0	40	ACAB	
O[C@H]1CCCN(CCCF)C1	88026784	DKXDHPPEQGKVTR-QMMMGPOBSA-N	161.220	0.803	0	40	ACAB	
C[C@@H]1CNC[C@@H](C)C1O	95090994	XWMNKXXLTZKPQA-PHDIDXHHSA-N	129.203	0.223	0	40	ACAB	
CS(=O)(=O)[C@@H]1CCCCNC1	98095764	QTOOOBZUCATRPS-SSDOTTSWSA-N	177.269	0.173	0	40	ACAB	in-vitro
OCCN1C[C@@H]2C=C[C@@H]1C2	100145559	DDVSPRKOBLRZAK-HTQZYQBOSA-N	139.198	0.239	0	40	ACAB	
FC1C[C@@H]2CNC[C@H]2C1	107270047	JARJBXACNCCARV-PHDIDXHHSA-N	129.178	0.954	0	40	ACAB	
CC[C@H]1OCC1=O	141182040	HNGLPBHYDHZTQD-RXMQYKEDSA-N	100.117	0.364	0	40	ACAB	
N[C@H]1CCCC12CCNCC2	148828633	XWXDGRXUGNLFFC-QMMMGPOBSA-N	154.257	0.867	0	40	ACAB	
OCc1nc(Br)co1	167987113	SHDSHSFTSRYCSN-UHFFFAOYSA-N	177.985	0.929	0	40	ACAB	
C[C@@H]1CC[C@H](CCN)N1	225751480	HIFRDPONQUIBSC-RNFRBKRXSA-N	128.219	0.476	0	40	ACAB	
CN1CC[C@@H]2C[C@@]2(N)C1	250594950	IKXGPPHDHKWSSZ-RNFRBKRXSA-N	126.203	0.039	0	40	ACAB	
CCN1CC[C@H](O)C(F)(F)C1	661397348	FCVHQHLBWMLRDQ-LURJTMIESA-N	165.183	0.708	0	40	ACAB	
O=C(O)[C@@H]1NCCCC12CC2	1083802402	UGTFHDGMFBYERY-LURJTMIESA-N	155.197	0.603	0	40	ACAB	
Cc1cc(C)nc(SCC(N)=O)n1	370350	CYWIRZGTWFPTMH-UHFFFAOYSA-N	197.263	0.671	0	40	ACAB	
OC1[C@@H]2CC[C@H]1[C@@H]1C=C[C@H]2O1	3851549	ODCKPDUHGXHCDF-USOQZRIPSA-N	152.193	0.711	0	40	ACAB	
N[C@@]1(C(=O)O)CCC[C@@H](C(=O)O)C1	3870507	FOJYRYZUTAPBAJ-XRGYYRRGSA-N	187.195	0.043	0	40	ACAB	in-vitro,metabolite
COC(=O)CC(OC)(OC)OC	4204275	VSDRPRFMFHTAAU-UHFFFAOYSA-N	178.184	0.143	0	40	ACAB	
CC[C@H](O)[C@H](C)C(=O)O	5923167	NVIHALDXJWGLFD-WHFBIAKZSA-N	132.159	0.478	0	40	ACAB	in-man
COCCNC(=O)c1ccc(C)o1	6278929	RMVWEHUBJDWRJV-UHFFFAOYSA-N	183.207	0.964	0	40	ACAB	
COc1cccc(CNCCO)c1	8494679	BQOZTZUPCCMROE-UHFFFAOYSA-N	181.235	0.777	0	40	ACAB	
Cc1ccc(=O)n([C@H](C)C(=O)O)n1	11567932	ZYRWLFRKGOEXTR-ZCFIWIBFSA-N	182.179	0.197	0	40	ACAB	
C[C@H](N)C(=O)NCc1ccccn1	11805429	IKOUXGMVYDTHPG-ZETCQYMHSA-N	179.223	0.045	0	40	ACAB	
Sc1ncnc2nccnc12	11919481	GTLUQRDIJWHQGF-UHFFFAOYSA-N	164.193	0.709	0	40	ACAB	
CCOc1nc(C)cc(O)n1	14982789	CIJKVRCNKUAYKK-UHFFFAOYSA-N	154.169	0.889	0	40	ACAB	
NC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O	16711668	IKSVBHFBVRRLIV-DHBOJHSNSA-N	181.235	0.867	0	40	ACAB	
CC(C)NCCN(C)C	21953840	QXPRMANJAMOFLQ-UHFFFAOYSA-N	130.235	0.546	0	40	ACAB	in-vitro
C[C@H]1C[C@H](N)CCN1	26460162	ROCOIOKGIYJZNN-NTSWFWBYSA-N	114.192	0.086	0	40	ACAB	
CC(=O)NCCc1cscn1	36103914	HZJSCAJYXJLSHJ-UHFFFAOYSA-N	170.237	0.822	0	40	ACAB	
CN(C)C(=O)C1CCC(N)CC1	37481834	XMXJGAOYWMVZEX-UHFFFAOYSA-N	170.256	0.592	0	40	ACAB	in-vitro
N[C@@H](CCc1ccncc1)C(=O)O	37662939	WHCQVPISOOTNON-QMMMGPOBSA-N	180.207	0.426	0	40	ACAB	
O=C(O)[C@H]1CCn2cncc2C1	39082230	JIASDMFGYACABF-LURJTMIESA-N	166.180	0.530	0	40	ACAB	in-vitro
COC(=O)Cc1nccs1	41042369	WWLVLGCOTMQMMN-UHFFFAOYSA-N	157.194	0.859	0	40	ACAB	in-vitro
CC(C)CC(=O)N1CCNC[C@H]1C	54370307	WZSJGPYZBIIVHT-SECBINFHSA-N	184.283	0.853	0	40	ACAB	
N[C@@H]1CCC1(F)F	57219011	UHJMTZCOQFSWEC-GSVOUGTGSA-N	107.103	0.743	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N	71373352	ZPKDUFWKBQYUAT-XZBKPIIZSA-N	126.203	0.071	0	40	ACAB	
C[C@H](O)c1ccc(=O)[nH]c1	72225652	ZQHKZUNROUYLIY-YFKPBYRVSA-N	139.154	0.428	0	40	ACAB	
CCOC(=O)c1cnn(C)c1CO	75844750	UUPBFIKMQKJLAG-UHFFFAOYSA-N	184.195	0.089	0	40	ACAB	
O=C(NC[C@@H]1CCCO1)c1cnco1	82302527	DQGSGIILZPQTMG-ZETCQYMHSA-N	196.206	0.583	0	40	ACAB	
CCN1CCC(=O)[C@H](C(C)=O)C1	100129061	NNWVGKKNEJJYLT-QMMMGPOBSA-N	169.224	0.486	0	40	ACAB	
O=C1NC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100181328	WKXVMLDGXPRZRY-RULNZFCNSA-N	151.209	0.779	0	40	ACAB	
NCC(O)(C(F)(F)F)C(F)(F)F	107464090	QGLIOTYTGRWVPT-UHFFFAOYSA-N	197.078	0.801	0	40	ACAB	
CC(C)n1ncccc1=O	115248772	VZWZDYSMVHQTHD-UHFFFAOYSA-N	138.170	0.824	0	40	ACAB	
Cc1cc(C)nc(OCC(=O)O)n1	126143956	QNRFOQQFZTZWRS-UHFFFAOYSA-N	182.179	0.557	0	40	ACAB	
O=C(O)[C@H]1OCCO[C@@H]1c1ccco1	217697852	RSJWHDYQBVUFMU-SFYZADRCSA-N	198.174	0.821	0	40	ACAB	
COc1cc(C(C)=O)nn1C	256054549	WTKMDEABSOZRGW-UHFFFAOYSA-N	154.169	0.631	0	40	ACAB	
O=C(c1cn[nH]c1)N1CCC[C@H]1CF	334473602	JOTSNMABWMIDNI-QMMMGPOBSA-N	197.213	0.984	0	40	ACAB	
CC(C)CCn1cc[nH]c(=O)c1=O	409423136	OYSRXXWPJQNYRM-UHFFFAOYSA-N	182.223	0.583	0	40	ACAB	
Cc1ccc([C@@H]2CNC[C@@H]2CO)o1	409423146	PACIQNCZJXVMTK-RKDXNWHRSA-N	181.235	0.883	0	40	ACAB	
CN(C)c1cc(N2CCC2)ncn1	1163533268	SZGRHRHGZKLMKX-UHFFFAOYSA-N	178.239	0.753	0	40	ACAB	
O=c1c2ccccc2n2n1C[C@@H](O)C2	1619977	KEWOROKNYKKUFU-ZETCQYMHSA-N	190.202	0.178	0	40	ACAB	
Cc1ncc(C(=O)O)c(CO)c1N	1683287	NPAFSGMRGZLWIQ-UHFFFAOYSA-N	182.179	0.163	0	40	ACAB	
CC(C)CNC=O	1687325	XCTTVNSXEHWZBI-UHFFFAOYSA-N	101.149	0.388	0	40	ACAB	
CCCNCC(=O)O	1687615	BHUGZIJOVAVBOQ-UHFFFAOYSA-N	117.148	0.071	0	40	ACAB	in-vitro
Cc1cc(N)cc(=O)n1C	2550773	OTJSKSZNESTQBA-UHFFFAOYSA-N	138.170	0.276	0	40	ACAB	
Cc1nc2nc(O)[nH]c(=O)c2nc1C	13547925	YVGIYQOPTPWNER-UHFFFAOYSA-N	192.178	0.036	0	40	ACAB	
C[C@@H]1CCCN(CC(=O)NC2CC2)C1	16957852	JQEVYGSMSXMWCB-SECBINFHSA-N	196.294	0.997	0	40	ACAB	
NC(=O)C[C@@H](N)c1ccc(F)cc1	19045355	CJSZVUCCALYNSE-MRVPVSSYSA-N	182.198	0.701	0	40	ACAB	in-vitro
COC[C@H](C)N1CCC(N)CC1	19507355	RPRSJVRCTPJZHO-QMMMGPOBSA-N	172.272	0.444	0	40	ACAB	
NC1=NNC(=O)[C@H]1c1ccccc1	22126429	XXNNDXMUSRJAAB-ZETCQYMHSA-N	175.191	0.172	0	40	ACAB	
C[C@@H]1C[C@H]1C(=O)NCCC(=O)O	22144874	GWXSMQMPYSITRF-PHDIDXHHSA-N	171.196	0.233	0	40	ACAB	in-vitro
CNc1nnc(N)s1	32158487	SSTMQCWUZQNSLV-UHFFFAOYSA-N	130.176	0.162	0	40	ACAB	
C[C@@](O)(C(=O)O)c1ccc(O)cc1	33992250	HXIPUYVSSGKLFF-VIFPVBQESA-N	182.175	0.684	0	40	ACAB	
CSCC[C@@H](N)C(=O)N(C)C	34060822	NJAVVXLRMYVVLK-ZCFIWIBFSA-N	176.285	0.155	0	40	ACAB	
CC(C)(C)OC(=O)n1cnc(CO)n1	34927166	TUAGEPQVWDMJHW-UHFFFAOYSA-N	199.210	0.554	0	40	ACAB	
CCOc1c[nH]c(CO)cc1=O	36262192	DOQJNJBTBXMZSF-UHFFFAOYSA-N	169.180	0.266	0	40	ACAB	
Cn1cc([C@@H]2C[C@@H]2N)cn1	37381207	GXFORHADAUJCPJ-BQBZGAKWSA-N	137.186	0.235	0	40	ACAB	
C=Cc1nc(C(=O)OCC)no1	39058693	UVDPMYFYUQZZEN-UHFFFAOYSA-N	168.152	0.889	0	40	ACAB	
Cc1cnc(NN)cn1	39957372	YKQUFARIFDGGNF-UHFFFAOYSA-N	124.147	0.071	0	40	ACAB	
CCS(=O)(=O)Nc1nccs1	45929146	QUDMGGOMWZBQIU-UHFFFAOYSA-N	192.265	0.905	0	40	ACAB	
NCCCN1CCC(C(=O)O)CC1	58006751	HKFORSWICJXHCV-UHFFFAOYSA-N	186.255	0.132	0	40	ACAB	
COCc1nc([C@H]2CCCNC2)no1	62257442	JKNOEEYGNFRJNR-ZETCQYMHSA-N	197.238	0.683	0	40	ACAB	
O=C(O)CN1C2CCC1CC2	64874281	WVMVUCYGRXQROF-UHFFFAOYSA-N	155.197	0.698	0	40	ACAB	
Cc1cc2ncc(CCCO)cn2n1	66322548	KPQOGSBXRMSOJC-UHFFFAOYSA-N	191.234	0.963	0	40	ACAB	
NS(=O)(=O)c1cncc(Cl)c1	68576918	QBLQEUZYMRUJOM-UHFFFAOYSA-N	192.627	0.382	0	40	ACAB	in-vitro
O[C@@H]1CCN(c2ncc(F)cn2)C1	72203094	VEXNQGJAKXVXCY-SSDOTTSWSA-N	183.186	0.187	0	40	ACAB	
CCC[C@@H](N)[C@]1(O)CCSC1	74308456	AYNXSNMVJIJZBT-SFYZADRCSA-N	175.297	0.982	0	40	ACAB	
Cn1ncc(CN)c1C(F)(F)F	82164088	RGUPLHDFRSTMGI-UHFFFAOYSA-N	179.145	0.898	0	40	ACAB	
NC[C@H]1CCO[C@@]2(CCOC2)C1	82400486	OEPHHDAELFALMF-IUCAKERBSA-N	171.240	0.531	0	40	ACAB	in-vitro
COC(=O)CN1CCC(C(C)=O)CC1	82647215	XERGTWLNIAANRY-UHFFFAOYSA-N	199.250	0.460	0	40	ACAB	
COc1cc(C(=O)O)ccc1NN	83255460	PYJRCAYPLLRVPA-UHFFFAOYSA-N	182.179	0.679	0	40	ACAB	
NCC1(C(=O)O)Cc2ccccc2C1	85920919	YBECVMKYYRWNKD-UHFFFAOYSA-N	191.230	0.815	0	40	ACAB	in-vitro
COC(=O)[C@@H]1Cc2cccc(N)c2O1	95628655	KNRJDTPGYUJTDU-QMMMGPOBSA-N	193.202	0.745	0	40	ACAB	
C[C@H](Oc1cnn(C)c1)C(=O)O	96510730	QAVNHRKZSSYFTG-YFKPBYRVSA-N	170.168	0.272	0	40	ACAB	
OCC[C@H](O)c1ccccn1	98181520	OOQQYCLGKYLFED-QMMMGPOBSA-N	153.181	0.497	0	40	ACAB	
C[C@@]1(C(=O)C(N)=O)CC1(Cl)Cl	104508234	ZRUTYWGJKZWINV-YFKPBYRVSA-N	196.033	0.625	0	40	ACAB	
CC[C@H](C)NC(=O)c1cn(C)nn1	169941098	DOGGZEFDQDZRIQ-LURJTMIESA-N	182.227	0.343	0	40	ACAB	
O=c1cc(O)ccn1-c1ccncc1	238690144	YELFSHLRSMDLRZ-UHFFFAOYSA-N	188.186	0.938	0	40	ACAB	
COC1(OC)[C@H]2CC[C@H]1CNC2	253183028	KANBULSMSRIOJL-YUMQZZPRSA-N	171.240	0.605	0	40	ACAB	
NCC(F)(F)C1COC1	258537440	OANLWXASPWBDAP-UHFFFAOYSA-N	137.129	0.227	0	40	ACAB	
Cc1cc(F)ccc1NC(=O)C(N)=O	335899008	CVLDYWGUTOXGCI-UHFFFAOYSA-N	196.181	0.558	0	40	ACAB	
Cc1nccc(N(C)[C@H]2CC[C@H]2O)n1	585297315	ASXXEDOGRDHCIP-DTWKUNHWSA-N	193.250	0.745	0	40	ACAB	
Cc1cn(C[C@](C)(O)C(F)F)nn1	899901178	DVCACEMCSVUNMW-ZETCQYMHSA-N	191.181	0.603	0	40	ACAB	
COc1cncn2c(C)nnc12	1612735	UUHKQXSQHFXTCN-UHFFFAOYSA-N	164.168	0.441	0	40	ACAB	
C/C=C/C(=O)OC[C@H]1CO1	1632703	CXAGJEAEALGNNB-YRFDSLTASA-N	142.154	0.505	0	40	ACAB	
CSc1nc(N)nc2nc(N)[nH]c12	1676897	RQZNPTOABBPGGU-UHFFFAOYSA-N	196.239	0.239	0	40	ACAB	
CC(C)NC(=O)CCCN	11755287	GCEHHPZOPXCYDS-UHFFFAOYSA-N	144.218	0.250	0	40	ACAB	
C[C@H](N)C(=O)NCc1ccc(F)cc1	11957425	DIRFUKHJIMZKPZ-ZETCQYMHSA-N	196.225	0.789	0	40	ACAB	
CCN1CCC(O)=C(C(=O)OC)C1	20129936	MLKQCGRZYCIOOE-UHFFFAOYSA-N	185.223	0.697	0	40	ACAB	
C/C=C/[N+](=O)[O-]	21304285	RIHXMHKNTLBIPJ-NSCUHMNNSA-N	87.078	0.797	0	40	ACAB	
C[C@@](N)(CN)c1ccccc1	22043002	QWTBDURSHGHHTA-SECBINFHSA-N	150.225	0.819	0	40	ACAB	in-vitro
N[C@H]1CCC[C@@H]1NC1CC1	23095501	ANEKSJWJXYULHM-YUMQZZPRSA-N	140.230	0.618	0	40	ACAB	
COc1ccccc1[C@](C)(O)CN	32007529	BERSBVNXWAIBSI-SNVBAGLBSA-N	181.235	0.861	0	40	ACAB	
O=C(NC1CCOCC1)[C@H]1CCCN1	36319686	AXTYQJRUFOXENR-SECBINFHSA-N	198.266	0.034	0	40	ACAB	
COC(=O)CCNCc1ccccn1	36888732	ALRWTNKOLYFPNP-UHFFFAOYSA-N	194.234	0.734	0	40	ACAB	
C[C@H]1CN(C#N)C[C@@H](C)O1	38415731	OGZKHAGLXOMKOS-KNVOCYPGSA-N	140.186	0.577	0	40	ACAB	
OC[C@@H]1CCCCN1c1cnccn1	40414874	MGZMAGBNGGVFFE-VIFPVBQESA-N	193.250	0.828	0	40	ACAB	in-vitro
COc1cccc2nc(N)c(=O)[nH]c12	40448362	NAWBWSWMWIAHFG-UHFFFAOYSA-N	191.190	0.514	0	40	ACAB	
CCNc1n[nH]c(N)c1C(=O)OCC	62710842	GLDYRLKQLJXHPV-UHFFFAOYSA-N	198.226	0.600	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H]1C1CCOCC1	68949776	GCIYKJJPJNOXDO-DTWKUNHWSA-N	199.250	0.333	0	40	ACAB	
C[C@@H]1CSC2=C(CNCC2)[C@H]1O	71256265	BSCBDNQTXGVUDT-MUWHJKNJSA-N	185.292	0.978	0	40	ACAB	
NC[C@@H]1C[C@H]2C=C[C@@H]1O2	72210485	OUUFJVPPPLAXOC-XVMARJQXSA-N	125.171	0.289	0	40	ACAB	
NC[C@H]1CCCn2ccnc21	83232689	HUQMVCUMAXSLJG-SSDOTTSWSA-N	151.213	0.719	0	40	ACAB	in-vitro
O=C(O)CC1C[C@@H]2CC[C@H](C1)N2	83822568	NONWVHGVOWJDBN-IEESLHIDSA-N	169.224	0.992	0	40	ACAB	
NCC(=O)c1ccncc1	91689895	SVJIQXGHQJABJI-UHFFFAOYSA-N	136.154	0.223	0	40	ACAB	in-vitro
COc1ccc(N2CCNCC2)cn1	95775067	LWSOFYASWRIOJM-UHFFFAOYSA-N	193.250	0.500	0	40	ACAB	
CCn1nc(C)cc1[C@H](O)CCN	96529932	HWCBZMVJHLGBND-SECBINFHSA-N	183.255	0.594	0	40	ACAB	
FC[C@@H]1[C@H]2CNC[C@H]21	101275815	IMMWJRVCHSZLCT-STNDOWJSSA-N	115.151	0.421	0	40	ACAB	in-vitro
O=C1C[C@@H]2[C@@H]3[C@@H]4CC(=O)[C@@H]5[C@@H]3[C@@H]2[C@@H]5[C@H]14	104291617	KGTLLEUBIFHESR-PQFJJASASA-N	188.226	0.902	0	40	ACAB	
CS(=O)(=O)Cc1ccsc1N	110771068	KSDUUNVWWRDDCJ-UHFFFAOYSA-N	191.277	0.875	0	40	ACAB	
C[C@H]1OC[C@@H]1CO	117698201	GEWRDWGUVHFJTP-UHNVWZDZSA-N	102.133	0.014	0	40	ACAB	
N=C(N)[C@@H](O)c1ccc(O)cc1	138019697	RJOSMXNZXPSHBI-ZETCQYMHSA-N	166.180	0.362	0	40	ACAB	
C[C@@H](CO)N1CC[C@@H](F)C1	144147770	UELJXWAVVNSGKY-NKWVEPMBSA-N	147.193	0.411	0	40	ACAB	
COC(=O)[C@]1(N)C[C@@]12CCCOC2	213194940	YJJAOAHABOZKOS-RKDXNWHRSA-N	185.223	0.057	0	40	ACAB	
CC[C@H](CO)C1CNC1	213675491	AGUDMEDGFAROHM-ZCFIWIBFSA-N	129.203	0.224	0	40	ACAB	
COC(=O)N1C[C@@H]2C[C@@H]3CCN3[C@@H]2C1	257197831	KHHHFVVBIGALHF-XHNCKOQMSA-N	196.250	0.531	0	40	ACAB	
Cn1cnnc1SC[C@@H]1CCOC1	307262290	RVBOMLYDKRYTKN-SSDOTTSWSA-N	199.279	0.944	0	40	ACAB	
CC(=O)OC[C@H]1CCCN1C(C)=O	1673646	BMKZGNGSUYJXAN-SECBINFHSA-N	185.223	0.560	0	40	ACAB	
CCCCNCC(=O)O	1679245	RRWZZMHRVSMLCT-UHFFFAOYSA-N	131.175	0.461	0	40	ACAB	
CCCSc1nnc(C)n1N	5411335	NPIYGPHMYKNLEC-UHFFFAOYSA-N	172.257	0.802	0	40	ACAB	
CN1C(=O)[C@H]2C=CC=C[C@@H]2NC1=S	6051737	FNEBJEYOGPWINP-BQBZGAKWSA-N	194.259	0.444	0	40	ACAB	
Cn1ncc2c(=O)[nH]c(=S)[nH]c21	8602541	GOABGLOSTBYANY-UHFFFAOYSA-N	182.208	0.319	0	40	ACAB	
CN(C)CCNC(=O)c1ccncc1	9970122	GHHACGKWTAXWMI-UHFFFAOYSA-N	193.250	0.373	0	40	ACAB	
Cc1nn(C)c2c1C[C@H](N)CN2	19408125	KAIJJBGBXLAITA-LURJTMIESA-N	166.228	0.024	0	40	ACAB	
CN1CCCC[C@H](C(=O)O)C1	20441757	VSGJMHVCXDXAEB-ZETCQYMHSA-N	157.213	0.803	0	40	ACAB	
N[C@H](CCc1cccnc1)C(=O)O	21984216	DKDFDEKVGHBVIX-MRVPVSSYSA-N	180.207	0.426	0	40	ACAB	
N[C@]1(O)CCc2ccccc21	26896510	HDXFCPZKMFTOLH-VIFPVBQESA-N	149.193	0.737	0	40	ACAB	
CCC[C@H](N)CN	34332851	LPGZAWSMGCIBOF-YFKPBYRVSA-N	102.181	0.073	0	40	ACAB	in-vitro
NC[C@@H](N)c1ccc(F)cc1	35677130	GWWSYDOECKBUGG-MRVPVSSYSA-N	154.188	0.784	0	40	ACAB	
N[C@H]1CCCCn2cnnc21	39080333	YFTDWFJDKSFXJP-LURJTMIESA-N	152.201	0.462	0	40	ACAB	
CCN1CC[C@H](CC(=O)O)C1	42784359	JKIDVPKFNXLIIO-SSDOTTSWSA-N	157.213	0.803	0	40	ACAB	
CC(=O)N1CCC[C@H](O)CC1	43830555	YHRVKYMONALYSB-QMMMGPOBSA-N	157.213	0.380	0	40	ACAB	
OCC[C@@H]1CCCO1	69049533	FCAJYRVEBULFKS-LURJTMIESA-N	116.160	0.548	0	40	ACAB	in-vitro
O=c1ccnc([C@H]2CCCN2)[nH]1	71024792	PQWLVABKZYMMJW-ZCFIWIBFSA-N	165.196	0.194	0	40	ACAB	
CN(C)C[C@@H]1CCCN(CCN)C1	79418967	ASMHZIHIXFCTDX-JTQLQIEISA-N	185.315	0.219	0	40	ACAB	
Cc1nc2n(n1)C[C@H](C(=O)O)CC2	82751032	WJFSKZXMOJIHHI-ZCFIWIBFSA-N	181.195	0.234	0	40	ACAB	
CC[C@@H](C)[C@H]1COC(N)=N1	83964457	VCTXFDDKPQYWRY-PHDIDXHHSA-N	142.202	0.746	0	40	ACAB	
COc1cnc(N)c(F)c1	98181124	XDOHJTASOZCWFE-UHFFFAOYSA-N	142.133	0.812	0	40	ACAB	in-vitro
C[C@@]1(C(=O)O)CC[C@@H](N)C1	107454964	SPEYRPPFKLWNOK-IYSWYEEDSA-N	143.186	0.589	0	40	ACAB	
COC(=O)[C@@]1(N)C[C@H]1C(F)(F)F	107492219	YCXQXNNGBFIGHN-NQXXGFSBSA-N	183.129	0.439	0	40	ACAB	
NC1(CF)CCC1	116410484	MIDTUVOKEMQNOO-UHFFFAOYSA-N	103.140	0.837	0	40	ACAB	
CCc1ccccc1NC(=O)C(N)=O	142495132	FPZPOPVQWNRDHA-UHFFFAOYSA-N	192.218	0.673	0	40	ACAB	
C[C@H](N)C1CC(O)C1	142612280	KIWGUWLRIOXKNH-KXGSVCODSA-N	115.176	0.105	0	40	ACAB	
Cc1ccnc(N2CCOCC2)n1	146537910	RDXJFOYSWDBEHO-UHFFFAOYSA-N	179.223	0.622	0	40	ACAB	
C[C@H](O)[C@H]1CCCCO1	162113751	JSTOTKFHZZYCBV-NKWVEPMBSA-N	130.187	0.936	0	40	ACAB	
CC(C)[C@@H]1CC[C@]1(N)C(=O)O	205025843	HNRQBBKTHMRMKN-POYBYMJQSA-N	157.213	0.835	0	40	ACAB	
O=C1CC[C@@H](C(=O)O)SC1	225799460	ZAXVCRNCUSVRRE-YFKPBYRVSA-N	160.194	0.536	0	40	ACAB	
CCOC[C@@H]1CNCc2nnn(C)c21	306138029	RNCCWXMJFVOJEL-ZETCQYMHSA-N	196.254	0.038	0	40	ACAB	
Cc1cnc(NN)n1C	408717386	ZHSYBFJIKCAGTK-UHFFFAOYSA-N	126.163	0.014	0	40	ACAB	
Cc1cncc(OC2COC2)n1	585651821	QQBUBCLPNBCJEK-UHFFFAOYSA-N	166.180	0.563	0	40	ACAB	
Cc1cn(CC(C)C)c(=O)[nH]c1=O	52447	MCUUAPWMJRNOJB-UHFFFAOYSA-N	182.223	0.501	0	40	ACAB	
C[C@H](CCN)C(=O)O	518267	AEBRINKRALSWNY-SCSAIBSYSA-N	117.148	0.056	0	40	ACAB	biogenic,in-vivo
CCN1CCc2c(nnn2C)C1	1252955	WKHJBMZFFMAYHD-UHFFFAOYSA-N	166.228	0.193	0	40	ACAB	
CC[C@@H](C)[C@](F)(C(N)=O)C(=O)O	1561760	AVDTUHXDIGHCSP-FBCQKBJTSA-N	177.175	0.311	0	40	ACAB	
CC(C)(C)CNCCO	1685544	MTPDACKXWMOHEB-UHFFFAOYSA-N	131.219	0.614	0	40	ACAB	in-vitro
C[C@@H]1O[C@](C)(O)[C@@H](C)O[C@]1(C)O	5224647	DFMGATPNJMFDCR-YWIQKCBGSA-N	176.212	0.227	0	40	ACAB	
CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1C	5709982	QIGPSVDEHSYSGF-FSPLSTOPSA-N	198.222	0.738	0	40	ACAB	
O=S(=O)(O)c1ncccc1O	6088375	VDVDJLFEYRUBGM-UHFFFAOYSA-N	175.165	0.034	0	40	ACAB	
NCc1ccc2c(c1)CC(=O)N2	12506755	YRYLTTPCTDJAMT-UHFFFAOYSA-N	162.192	0.640	0	40	ACAB	in-vitro
Oc1nc(Cl)nc(Cl)n1	14982623	YKUDHBLDJYZZQS-UHFFFAOYSA-N	165.967	0.884	0	40	ACAB	in-vitro
Cc1[nH]nc(O)c1CCC(=O)O	18082626	PNNJLBNMUVOWHB-UHFFFAOYSA-N	170.168	0.441	0	40	ACAB	
NC[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2	18865984	ZOWGYSSQUAALKE-HSNKUXOKSA-N	141.214	0.352	0	40	ACAB	
CCOc1ccc(CN)cn1	22170963	AMCRMLLUWGBHQF-UHFFFAOYSA-N	152.197	0.939	0	40	ACAB	
Nc1ccc(CO)c(CO)c1	33945430	XYCAOJYRZJFHAZ-UHFFFAOYSA-N	153.181	0.253	0	40	ACAB	
CCc1n[nH]c(C)n1	34978978	GTLYEWOHOZSGGN-UHFFFAOYSA-N	111.148	0.676	0	40	ACAB	in-vitro
CN(C)Cc1scnc1C(=O)O	36290741	ZZWVZBTZDQAMBY-UHFFFAOYSA-N	186.236	0.903	0	40	ACAB	
O=C(O)[C@H]1NCCC1(F)F	36458629	AKYUQSFIIOIBHO-GSVOUGTGSA-N	151.112	0.068	0	40	ACAB	in-vitro
COC(=O)C[C@@H]1CC[C@@H]2O[C@H]12	36466292	YRILMUUFHBEYOV-VMHSAVOQSA-N	156.181	0.727	0	40	ACAB	
Cc1noc(CNC2CC2)n1	37396086	MWDKHAHPPBWZAH-UHFFFAOYSA-N	153.185	0.630	0	40	ACAB	
N[C@@]1(C(F)(F)F)CCCNC1=O	38879177	HVRIFCKBSBHELV-YFKPBYRVSA-N	182.145	0.156	0	40	ACAB	
COc1nc(C)c(N)c(OC)n1	39390781	UAQPUSUAOMKEHI-UHFFFAOYSA-N	169.184	0.384	0	40	ACAB	
OC1CCN(C[C@H]2CCCN2)CC1	42783464	OOLFLQHKVSXNFW-SECBINFHSA-N	184.283	0.195	0	40	ACAB	
Cc1cc(CNC(N)=S)on1	44995741	ZYMAHLVJWNRFHZ-UHFFFAOYSA-N	171.225	0.316	0	40	ACAB	
FC1(F)[C@H]2CCN[C@H]21	47845057	ATRXMQFZLMJKEH-IUYQGCFVSA-N	119.114	0.613	0	40	ACAB	
Cc1noc(-c2cccc(=O)[nH]2)n1	67172538	HIYVIHYVELSHBY-UHFFFAOYSA-N	177.163	0.733	0	40	ACAB	
Cn1ccc(C2(N)CC2)c1	71495234	MBRCYLYEVYDTDY-UHFFFAOYSA-N	136.198	0.973	0	40	ACAB	
O[C@@H]1CCCN(c2ncc(F)cn2)C1	72203019	MBURRBNJSYSAMU-MRVPVSSYSA-N	197.213	0.577	0	40	ACAB	
CN(C)C(=O)CC[C@@H]1CCCN1	72208136	IULJKUPDLSUEPX-QMMMGPOBSA-N	170.256	0.607	0	40	ACAB	
NC(=O)C1=COCCC1	72242364	GWDODVJRGDJKMA-UHFFFAOYSA-N	127.143	0.166	0	40	ACAB	
CC(=O)N1CCO[C@@H](C)[C@@H]1C	74835080	LQFONBWEVQJMTP-BQBZGAKWSA-N	157.213	0.642	0	40	ACAB	
FC(F)(F)c1noc(C2CNC2)n1	74934414	BVTRXHDZJOCKDV-UHFFFAOYSA-N	193.128	0.775	0	40	ACAB	
C[C@@H](C(=O)O)c1ccn[nH]1	80058502	XZDSKXFVPQUCOL-SCSAIBSYSA-N	140.142	0.598	0	40	ACAB	
O=C(c1cccnc1)c1nnc[nH]1	83745698	AKQMGFOUEMIPJW-UHFFFAOYSA-N	174.163	0.431	0	40	ACAB	in-vitro
c1cn(C[C@@H]2CCCCN2)nn1	90225688	WQYVPLKUHYMUJI-QMMMGPOBSA-N	166.228	0.420	0	40	ACAB	in-vitro
COc1cc(CCNN)cc(OC)c1	104461586	QDPFWZLWEBRNTA-UHFFFAOYSA-N	196.250	0.710	0	40	ACAB	
Cc1nccnc1-n1cccn1	214674047	DXEHONGIEIOOKI-UHFFFAOYSA-N	160.180	0.971	0	40	ACAB	
C[C@@H]1C[C@H](O)[C@@H](C)N1	217869432	UDVPDDAIPDEMDZ-PBXRRBTRSA-N	115.176	0.118	0	40	ACAB	
CC(C)[C@H](F)C(=N)N	257198190	VPUPSEODGLWGIA-BYPYZUCNSA-N	118.155	0.916	0	40	ACAB	
Cc1nn(C)cc1CN1CCOCC1	336372933	ZRPFYSATOOEJSF-UHFFFAOYSA-N	195.266	0.561	0	40	ACAB	
Cc1nn(C)c(CO)c1F	642882022	UNJFNXXZBJBNSQ-UHFFFAOYSA-N	144.149	0.360	0	40	ACAB	
CC[C@]1(C)OC[C@H]1N	953001993	UMYKYTWSZNTXIQ-RITPCOANSA-N	115.176	0.513	0	40	ACAB	
C[C@@]1(O)CCC[C@@]1(C)O	1758762	IICHVFLQUNQPON-RNFRBKRXSA-N	130.187	0.672	0	40	ACAB	
COC(=O)n1ccc(C)n1	3848326	PDGLOGDQXWJWLH-UHFFFAOYSA-N	140.142	0.806	0	40	ACAB	
C[C@H]1CNC(C)(C)[C@@H](O)C1	4343783	FRFZTZXIGRVZMF-RQJHMYQMSA-N	143.230	0.755	0	40	ACAB	
CC(=O)C1(N)CCCC1	6667883	CRIKMINAHWLNMK-UHFFFAOYSA-N	127.187	0.847	0	40	ACAB	
CC[C@H]1CN1	8613031	CSWPOLMVXVBCSV-BYPYZUCNSA-N	71.123	0.368	0	40	ACAB	
C[C@H]1CN(S(C)(=O)=O)C[C@@H](C)O1	12410434	YLQFPGWOKBQQJS-KNVOCYPGSA-N	193.268	0.055	0	40	ACAB	
CCC[C@H](C)NCC(=O)N(C)C	20040520	TXVCGKSRLNLBLN-QMMMGPOBSA-N	172.272	0.853	0	40	ACAB	
O=C(O)c1nccn1CC1CC1	20444918	FBDXALHIOFLLBS-UHFFFAOYSA-N	166.180	0.991	0	40	ACAB	
NNc1ccc(-n2cccc2)nn1	27716412	HYSIVXUVNJGOSZ-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
Cn1nccc1C1CCNCC1	33487579	CRBVTTLKUJAYDY-UHFFFAOYSA-N	165.240	0.887	0	40	ACAB	in-vitro
O=C1CC2CC1C2	34582187	PWKFOXYVSDYYCK-UHFFFAOYSA-N	96.129	0.985	0	40	ACAB	
CNCc1cccc(CNC)n1	35822987	CWZCDQKFQRKZKG-UHFFFAOYSA-N	165.240	0.520	0	40	ACAB	in-vitro
CC(=O)N[C@H](C(C)=O)C(C)C	39210034	XGCMPDWANHAGBK-QMMMGPOBSA-N	157.213	0.736	0	40	ACAB	
Cn1ncnc1[C@H]1CCCCN1	54498668	QJOSISJRZSKOJW-SSDOTTSWSA-N	166.228	0.630	0	40	ACAB	
COc1ccc2c(c1)C(=O)[C@@H](N)C2	57935994	IMRBJGOWDUHVOJ-VIFPVBQESA-N	177.203	0.761	0	40	ACAB	
O=C1COc2cccc(C(=O)O)c2N1	59777682	OCBVWXXCVFAUBS-UHFFFAOYSA-N	193.158	0.716	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=O)CN1CCCC1=O	70224383	UEURFNNEKZLKKU-MRVPVSSYSA-N	198.266	0.524	0	40	ACAB	
CC[C@](C)(CO)NCc1cnn(C)c1	70898579	ODLXIBTZTHYMHZ-SNVBAGLBSA-N	197.282	0.671	0	40	ACAB	
N[C@]1(Br)C=CC=CN1	71617371	PZFDERGEFPLQDC-RXMQYKEDSA-N	175.029	0.667	0	40	ACAB	
CN1CC[C@H](C2CCNCC2)C1	71750054	HJSRDORSYFMKLS-JTQLQIEISA-N	168.284	0.938	0	40	ACAB	
COc1cccc(-n2cc(N)nn2)c1	74274801	MCEAWKHDYKTSKF-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
C[C@H](N)CNC(=O)C(F)(F)F	74532968	OONGGRJKKUZEPO-VKHMYHEASA-N	170.134	0.012	0	40	ACAB	
CCc1cnc(CN)o1	82411399	GJSWFDUSJRZKEG-UHFFFAOYSA-N	126.159	0.696	0	40	ACAB	
COc1cc(C)nc(CO)c1	88613650	FOYWYUGVVJWFNK-UHFFFAOYSA-N	153.181	0.891	0	40	ACAB	in-vitro
Cc1cccc(N)c1-c1nnn[nH]1	95213867	NQNIKOXHIQYVAK-UHFFFAOYSA-N	175.195	0.757	0	40	ACAB	
CNC[C@@H]1C[C@@H]1CN1CCN(C)CC1	96509357	SQNOFUMTMRCGDY-WDEREUQCSA-N	197.326	0.089	0	40	ACAB	
CC(C)N1CCC2(CC1)CNCCO2	96526549	MQSXIMYPMKQNDJ-UHFFFAOYSA-N	198.310	0.849	0	40	ACAB	
COC(=O)[C@@H]1CN2CC[C@H]1C2	100407576	LVBCACDXSOCLCG-NKWVEPMBSA-N	155.197	0.111	0	40	ACAB	
O=c1ccoc(O)c1	100491908	WTLPSDOYWLDZSL-UHFFFAOYSA-N	112.084	0.345	0	40	ACAB	
C1N[C@H]2CS[C@H]1C2	100944063	LTQBUWVDIKUNHJ-UHNVWZDZSA-N	115.201	0.464	0	40	ACAB	
O=Cc1ccc(C(=O)OCCO)cc1	103283516	YCICRKPCHZPVHJ-UHFFFAOYSA-N	194.186	0.648	0	40	ACAB	
CCC(CO)([C@@H](C)O)[C@@H](C)O	140975366	WPMRVCNJBBUFFV-RNFRBKRXSA-N	162.229	0.137	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@H]1C1CC1	143994946	HCMJOTMAYTXGHE-JGVFFNPUSA-N	169.224	0.405	0	40	ACAB	
O=C1NN=C2CCSC[C@@H]12	169323434	QNFWVOAVWAATCH-SCSAIBSYSA-N	156.210	0.225	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC(=O)N[C@H]1C2	217617154	VSBISYKRJJGXGA-QYNIQEEDSA-N	183.207	0.074	0	40	ACAB	
CN(C)c1nc(CO)c2n1CCCC2	218890627	RIRMVVDTSYAFBD-UHFFFAOYSA-N	195.266	0.778	0	40	ACAB	
N[C@@H]1CCC[C@H]1OCc1c[nH]cn1	257198218	WJNDBGZSQVCRKB-RKDXNWHRSA-N	181.239	0.806	0	40	ACAB	
Cc1cnn(Cc2cc(N)nn2C)c1	408716380	MIBJLCYCOSZXMY-UHFFFAOYSA-N	191.238	0.556	0	40	ACAB	
Cn1cnnc1CO[C@H]1CCOC1	1888850074	DVRDFBPTRUTINA-ZETCQYMHSA-N	183.211	0.121	0	40	ACAB	
CC(C)N(C[C@H](O)CO)C(C)C	409166	OYYXNGVBOWXTPN-VIFPVBQESA-N	175.272	0.458	0	40	ACAB	
Cc1ccc(C(=O)NCO)cc1	1462735	YPWZBEMOZPLXFM-UHFFFAOYSA-N	165.192	0.675	0	40	ACAB	
COC(=O)CNC(=O)C1CCCCC1	1467774	ANWVRESNPYHPKG-UHFFFAOYSA-N	199.250	0.856	0	40	ACAB	
CNC(=O)c1cc(OC)ccc1O	1621037	AUPRUQZDGHODJI-UHFFFAOYSA-N	181.191	0.760	0	40	ACAB	
CCc1ccc(C(=O)O)oc1=O	1720991	AOTNISWBPDPJSE-UHFFFAOYSA-N	168.148	0.900	0	40	ACAB	
OCN1CCCCC1	2047806	RJUAEBLXGFKZMS-UHFFFAOYSA-N	115.176	0.422	0	40	ACAB	
OCC1(CO)C[C@@H]2CC[C@H]1C2	5191648	RGXKKPWZFFCHNE-SFYZADRCSA-N	156.225	0.777	0	40	ACAB	
O=C1SCC[C@@H]1CO	5371686	NNBGFRABULEDJS-SCSAIBSYSA-N	132.184	0.258	0	40	ACAB	
CC1=C(O)[C@@](C)(CO)OC1=O	6755148	YBPRNZMXDKHEDR-SSDOTTSWSA-N	158.153	0.126	0	40	ACAB	
CSc1nc(N)c(N=O)c(O)n1	16893184	XKAYRHLZQHITSP-UHFFFAOYSA-N	186.196	0.884	0	40	ACAB	in-vitro
COc1cccc2c1[C@H](O)[C@@H](N)C2	19795394	AIXHWDZSPXQICF-OIBJUYFYSA-N	179.219	0.612	0	40	ACAB	
CN(C)[C@@H](CN)C1CC1	26510862	UEJWODNUYBQODM-ZETCQYMHSA-N	128.219	0.285	0	40	ACAB	in-vitro
CC(C)Nc1ccc2nncn2n1	27912337	NAXUTARBXWTQQM-UHFFFAOYSA-N	177.211	0.945	0	40	ACAB	
CC(C)[C@]1(C(=O)O)C[C@H]1C(=O)O	32250563	YCIYREMKVHKNLH-YLWLKBPMSA-N	172.180	0.818	0	40	ACAB	
Cc1cnc(C(=O)NC2CC2)cn1	33026999	NCKAQVDWJOVQIP-UHFFFAOYSA-N	177.207	0.677	0	40	ACAB	
COC1CCN(CCO)CC1	35118737	RRJKFKSUZAWGHA-UHFFFAOYSA-N	159.229	0.090	0	40	ACAB	
CNc1cc(C)nc(N)n1	38803849	VJTHYSGPOMYLNH-UHFFFAOYSA-N	138.174	0.409	0	40	ACAB	
CCN1CCN[C@@H](C)C1	39077648	DZZVHQHELMADSH-ZETCQYMHSA-N	128.219	0.300	0	40	ACAB	in-vitro
CCCC(=O)NCCn1ccnc1	39126433	KOVFAZUIRYCSTA-UHFFFAOYSA-N	181.239	0.799	0	40	ACAB	
CC(C)n1cc(S(N)(=O)=O)cn1	42415289	OSIPVHZWWAFMCK-UHFFFAOYSA-N	189.240	0.111	0	40	ACAB	in-vitro
CC(C)(C)c1nc2c(c(=O)[nH]1)CNC2	42784271	MZICOGMWWUOQKL-UHFFFAOYSA-N	193.250	0.671	0	40	ACAB	
NC(=O)[C@H]1CCc2ccccc2O1	59672137	AFYJYAWBTFNDAN-SECBINFHSA-N	177.203	0.866	0	40	ACAB	
CC(=O)CCC1C(=O)CCC1=O	66442571	XRLGHWYZNGYZOW-UHFFFAOYSA-N	168.192	0.904	0	40	ACAB	biogenic
COC(=O)[C@H](N)Cc1ccccn1	69549794	YPUMFYLWBZTWHR-MRVPVSSYSA-N	180.207	0.124	0	40	ACAB	
CC(C)Oc1ccc(C(N)=O)cn1	70453839	KYDWMODIMVOUAO-UHFFFAOYSA-N	180.207	0.968	0	40	ACAB	
O=C(O)[C@@H]1CCCc2ncnn21	82751094	ZTSUEPOETOGLKG-YFKPBYRVSA-N	167.168	0.240	0	40	ACAB	
NC1CC2(CCOCC2)C1	83172105	ZDTIUHUGDCJDRO-UHFFFAOYSA-N	141.214	0.904	0	40	ACAB	
CCC(CC)[C@@H](CN)CO	87156280	QKMIBCQRKXFLJE-QMMMGPOBSA-N	145.246	0.990	0	40	ACAB	
C[C@@H](Cc1ccc(O)cc1)NN	96125952	HMOJXDBYJNHQPA-ZETCQYMHSA-N	166.224	0.787	0	40	ACAB	
NC[C@@H]1CCCCn2cnnc21	96509925	AQMKHHMBFZETQI-ZETCQYMHSA-N	166.228	0.504	0	40	ACAB	
CCn1cc([C@@H]2CNCCO2)cn1	97139117	NNXXVEMRVABLIR-VIFPVBQESA-N	181.239	0.564	0	40	ACAB	in-vitro
COC(=O)[C@H]1C(=O)N2CCC1CC2	103016156	BRFALJOGPCIHHQ-SSDOTTSWSA-N	183.207	0.028	0	40	ACAB	
CO[C@H]1CCCC[C@H]1NN	104567849	PMAQRYZQTSYBCT-RQJHMYQMSA-N	144.218	0.407	0	40	ACAB	
CN1C[C@H](N)[C@H](c2cccnc2)C1	216435513	JDLPZGOARPNJMP-UWVGGRQHSA-N	177.251	0.438	0	40	ACAB	
O=C(O)[C@H]1CC[C@H](O)CS1	225799849	VXGCPJFGVCOKBU-CRCLSJGQSA-N	162.210	0.328	0	40	ACAB	
CCn1ccc([C@@H](O)CCO)n1	242687899	UZSLZTNNAYJZTI-QMMMGPOBSA-N	170.212	0.319	0	40	ACAB	
Cc1nsc(N(C)[C@H]2CC[C@@H]2O)n1	585297976	NKRLIMZEXDTMKL-BQBZGAKWSA-N	199.279	0.806	0	40	ACAB	
Cn1ccc(C(=O)N2CC=CCC2)n1	679328611	BDSXFLBPZJHHRO-UHFFFAOYSA-N	191.234	0.822	0	40	ACAB	
CO[C@H](CCSC)CNC(C)=O	1775967831	CEDZMNOUTZANKO-MRVPVSSYSA-N	191.296	0.891	0	40	ACAB	
C[C@@H]1COc2ccnn21	2088617637	ONJIWWVPQFNCLV-RXMQYKEDSA-N	124.143	0.837	0	40	ACAB	
C[C@@H]1CNC(C)(C)[C@@H](O)C1	93407	FRFZTZXIGRVZMF-BQBZGAKWSA-N	143.230	0.755	0	40	ACAB	
O=C1CS[C@]2(CN3CCC2CC3)N1	191476	APJNBAHDDFOIDD-VIFPVBQESA-N	198.291	0.271	0	40	ACAB	
CC(=O)N1N=C(N)SC1(C)C	243529	YDEAVADCTJTCKL-UHFFFAOYSA-N	173.241	0.548	0	40	ACAB	
CC[C@@H](CO)NC(=O)c1cccnc1	1003594	PTCOCKGFYCCEDU-VIFPVBQESA-N	194.234	0.582	0	40	ACAB	
Cc1ncc(CN)c(C)c1N	4730210	BTUNPRJRMIKPAP-UHFFFAOYSA-N	151.213	0.739	0	40	ACAB	
CC1=NN(C(=N)N)[C@@](C)(O)C1(C)C	5416529	SBKGTRLCJABSFB-QMMMGPOBSA-N	184.243	0.306	0	40	ACAB	
C[C@@](N)(C(=O)O)C(F)(F)F	6668071	JBQBFDPQDFDHEC-GSVOUGTGSA-N	157.091	0.351	0	40	ACAB	in-vitro
C[C@@H]1C[C@H]1c1nnc(N)o1	19396331	KSMMJYSFGBCAHE-QWWZWVQMSA-N	139.158	0.775	0	40	ACAB	in-vitro
CC(=O)N[C@@H]1CCC[C@@H](N)C1	19421950	KRARJZJDZKLDTA-HTQZYQBOSA-N	156.229	0.392	0	40	ACAB	
CCN1CCN(C[C@H](N)C(C)C)CC1	20073830	IEUNTQCZVWJEDP-NSHDSACASA-N	199.342	0.607	0	40	ACAB	
C1C[C@@H]2CN[C@@H]2C1	20596519	GWFZPCFEIOINER-PHDIDXHHSA-N	97.161	0.758	0	40	ACAB	
NC1(c2ncon2)CCOCC1	36305034	GIKUZGHIKMDENY-UHFFFAOYSA-N	169.184	0.034	0	40	ACAB	in-vitro
NC(=O)[C@H](N)c1ccc(F)cc1F	37870619	PYHYYQWLXJQIOZ-SSDOTTSWSA-N	186.161	0.450	0	40	ACAB	
Nc1cc(C2CCNCC2)n[nH]1	38343288	VIUKMNKXXJAZLD-UHFFFAOYSA-N	166.228	0.459	0	40	ACAB	in-vitro
COc1ncncc1F	39052585	RPHAYWVYKQNWCP-UHFFFAOYSA-N	128.106	0.624	0	40	ACAB	
NC(=O)c1cccc2c1OCC2	39063478	WJVVPYVGCDWJKB-UHFFFAOYSA-N	163.176	0.720	0	40	ACAB	
CCN(CC)C(OC)OC	39278423	QDKJWXBGYXJIOS-UHFFFAOYSA-N	147.218	0.905	0	40	ACAB	
Nc1cccc([C@@H](N)CC(=O)O)c1	44197199	NIEQINCXCDEGNJ-QMMMGPOBSA-N	180.207	0.743	0	40	ACAB	
Cc1c(C[C@H](C)N)cnn1C	44462099	WQLIPQMBZODCFN-LURJTMIESA-N	153.229	0.618	0	40	ACAB	
NC(=O)c1[nH]ncc1Cl	47218756	BSRADBHDGBSUDE-UHFFFAOYSA-N	145.549	0.162	0	40	ACAB	
CN(C)C(=O)c1cccc(N)n1	51068981	UUTMYJXKQAVIIR-UHFFFAOYSA-N	165.196	0.366	0	40	ACAB	in-vitro
COc1cc(N)cc(C(N)=O)c1OC	57339931	HWSFLWONBLRJTO-UHFFFAOYSA-N	196.206	0.385	0	40	ACAB	
Nc1cc(C2CCNCC2)no1	65168331	HNWUIZHSUBPCRS-UHFFFAOYSA-N	167.212	0.724	0	40	ACAB	
COC(OC)c1nncs1	72206962	NSNXDCLEJXQFBR-UHFFFAOYSA-N	160.198	0.830	0	40	ACAB	
NCCCO[C@H]1CCOC1	74923634	DCPBPDHUYSLFCD-ZETCQYMHSA-N	145.202	0.141	0	40	ACAB	in-vitro
NC1(C(=O)O)CC2(CCC2)C1	76590651	JGPDMXRVYWPLNA-UHFFFAOYSA-N	155.197	0.733	0	40	ACAB	
COCC(=O)N[C@H]1C[C@H]2CC[C@@H]1C2	81566378	OHYLHZKYVNNVDC-YIZRAAEISA-N	183.251	0.938	0	40	ACAB	
O=C(O)CC[C@H]1C=NC=NC1=O	82402267	NEKHFRFWZICUDD-YFKPBYRVSA-N	168.152	0.107	0	40	ACAB	
CC(C)(C)OC(=O)c1cn[nH]n1	82671052	IGFFWAHOJSQWEG-UHFFFAOYSA-N	169.184	0.760	0	40	ACAB	
O=Cc1cn(C[C@@H]2CCOC2)nn1	85271955	OPDZBGGBQZXIER-ZETCQYMHSA-N	181.195	0.127	0	40	ACAB	
Nc1cncnc1OCC(F)F	95097781	QMIRIIVRXRTJOT-UHFFFAOYSA-N	175.138	0.703	0	40	ACAB	
NC1=N[C@@H](C(F)(F)F)CO1	95628673	GEPHSJCLRNHUMX-UWTATZPHSA-N	154.091	0.262	0	40	ACAB	
CC(=O)OC[C@]1(CO)CC1(F)F	96515577	LUZGBBGMTZPJSY-ZCFIWIBFSA-N	180.150	0.567	0	40	ACAB	
CC[C@@H](C(=O)O)C(=O)OC	97053707	FIFFSYNZMURJCH-BYPYZUCNSA-N	146.142	0.270	0	40	ACAB	in-vitro
C[C@H]1OC(=O)C(O)=C1O	100027555	ASEPVSZWYGTTAB-UWTATZPHSA-N	130.099	0.259	0	40	ACAB	
NC(=O)[C@H]1C[C@H]2CC(=O)[C@H]1C2	108624789	BTLCXFLVMVTXNO-ZLUOBGJFSA-N	153.181	0.087	0	40	ACAB	
Nc1ncnn2c(C(=O)O)ccc12	113022647	VBIFHBKBLWAJDM-UHFFFAOYSA-N	178.151	0.010	0	40	ACAB	
CN1CCCN(c2ncccn2)CC1	140231295	BGVSSOFBNOORQA-UHFFFAOYSA-N	192.266	0.619	0	40	ACAB	
CO[C@H]1CCNCC1(F)F	145852127	IFTWHKUWEKBXCG-YFKPBYRVSA-N	151.156	0.630	0	40	ACAB	
CC1(C)N[C@H](CCO)C(=O)CS1	408723853	VIOQKOLDYOBJRQ-ZCFIWIBFSA-N	189.280	0.379	0	40	ACAB	
CN(C)Cc1nsc(N(C)C)n1	1574838	BRPCUNWSXFDLON-UHFFFAOYSA-N	186.284	0.666	0	40	ACAB	in-vitro
CCO/C(C)=C/CO	1608870	CDVREMSURGDWNE-GQCTYLIASA-N	116.160	0.919	0	40	ACAB	
CC[C@H](N)[C@@H](O)C(C)C	1759082	KHRLRJPSKWLLPI-BQBZGAKWSA-N	131.219	0.741	0	40	ACAB	
COC(=O)[C@]1(OC)CC[C@H](OC)O1	2554888	YUDUYCUJCQMCCJ-SVRRBLITSA-N	190.195	0.285	0	40	ACAB	in-vitro
C1=COCN1	2569288	ZABMHLDQFJHDSC-UHFFFAOYSA-N	71.079	0.035	0	40	ACAB	
CSCCNC(C)=O	2895841	OPEGPBVNAJOJNQ-UHFFFAOYSA-N	133.216	0.486	0	40	ACAB	
Sc1n[nH]c(-c2cnccn2)n1	3643073	PYJDTGAKPZUJRF-UHFFFAOYSA-N	179.208	0.550	0	40	ACAB	
Cc1cc(N)[nH]c(=O)c1	3888519	CHRLXRRNYHEJCL-UHFFFAOYSA-N	124.143	0.266	0	40	ACAB	in-vitro
N[C@@H](Cc1ccc(CO)cc1)C(=O)O	4059893	OXNUZCWFCJRJSU-VIFPVBQESA-N	195.218	0.133	0	40	ACAB	
Cc1cncn1C	5116434	HQNBJNDMPLEUDS-UHFFFAOYSA-N	96.133	0.729	0	40	ACAB	
CCCNC(=O)c1ccn[nH]1	5634004	APTIFACYPAKRKK-UHFFFAOYSA-N	153.185	0.550	0	40	ACAB	
CC(C)n1cc2c(N)ncnc2n1	8616783	PERFWRNKWQXMCO-UHFFFAOYSA-N	177.211	0.989	0	40	ACAB	
C1CN(C2C[C@@H]3CC[C@H](C2)N3)CCO1	14629102	LAAJIVHASMMLDY-ZACCUICWSA-N	196.294	0.602	0	40	ACAB	in-vitro
CNCC(=O)Nc1nccs1	19488022	SRTCQOIADFBXBK-UHFFFAOYSA-N	171.225	0.301	0	40	ACAB	in-vitro
Cc1cc2c(c(N)nn2C)c(=O)n1C	19945545	ZNAKUWNXISHQBX-UHFFFAOYSA-N	192.222	0.163	0	40	ACAB	
COC(=O)CC1(CO)CC1	22009405	RCEKMFFZANHPNW-UHFFFAOYSA-N	144.170	0.322	0	40	ACAB	
N[C@H](Cc1ccccc1)[C@H](O)CF	34091696	JUINQVUTGQDCGQ-NXEZZACHSA-N	183.226	0.887	0	40	ACAB	
N[C@H]1CCOC[C@H]1OCC1CC1	36306018	RXMZDEUIGVJQHU-DTWKUNHWSA-N	171.240	0.529	0	40	ACAB	
CC(C)[C@H]1C[C@]1(N)C(=O)O	39083154	GFIRYOYQBKQVOL-IYSWYEEDSA-N	143.186	0.444	0	40	ACAB	
Cc1cc(N)c(N)cn1	40448828	OGCOZWIGCBYCDQ-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	
COC(=O)[C@](C)(O)C1CC1	50974084	GIQWECZOGNXQGD-SSDOTTSWSA-N	144.170	0.320	0	40	ACAB	
O=C1NCCCC1(F)F	66054589	CZFCNNRJNWVTHR-UHFFFAOYSA-N	135.113	0.532	0	40	ACAB	
C=CC(=O)N[C@H]1CCCOC1	71013889	TUFRDESXTCEHSS-ZETCQYMHSA-N	155.197	0.468	0	40	ACAB	
C1CN([C@@H]2CCNC2)C1	71602549	FHIICFSXQPELBP-SSDOTTSWSA-N	126.203	0.054	0	40	ACAB	in-vitro
O=c1[nH]cc(F)cc1F	72231317	CQPCSKARWXNHPS-UHFFFAOYSA-N	131.081	0.653	0	40	ACAB	
Nc1nccn1C1CC1	75843666	USCWQOHKTHMBHG-UHFFFAOYSA-N	123.159	0.800	0	40	ACAB	
Cc1nonc1OC[C@H](C)N	82406081	ZAHRZOTXDPGHLW-BYPYZUCNSA-N	157.173	0.104	0	40	ACAB	
CS(=O)(=O)c1cccc(C(=N)N)c1	84290036	OHJRRDGKLRDSBJ-UHFFFAOYSA-N	198.247	0.374	0	40	ACAB	
CCNC(=O)[C@@H]1CCCN[C@@H]1C	87121986	IFQFWWHHKKLOTB-HTQZYQBOSA-N	170.256	0.511	0	40	ACAB	
COc1ccnc(O[C@H]2CCNC2)c1	95483690	XYZKPGZBZYSBAB-VIFPVBQESA-N	194.234	0.831	0	40	ACAB	
C[C@H]1CCc2c(nc[nH]c2=O)N1	96517529	MAIBJWIKFBTBHC-YFKPBYRVSA-N	165.196	0.517	0	40	ACAB	
CCS(=O)(=O)C1(N)CCC1	96525679	PDTKUONAOHLNTN-UHFFFAOYSA-N	163.242	0.260	0	40	ACAB	
O[C@@H]1OCC[C@H]1F	98175090	OWECLWPCZDIVDL-QWWZWVQMSA-N	106.096	0.063	0	40	ACAB	
COc1cc(F)cnc1N	98181123	HDEPDCIKNFFYSO-UHFFFAOYSA-N	142.133	0.812	0	40	ACAB	
CCOC(=O)c1noc(O)c1C	103581576	ODDRCTYXUZZBHS-UHFFFAOYSA-N	171.152	0.865	0	40	ACAB	
O=C1N[C@@H]2CCC[C@@H]1C2	104595186	BRGPSZFYMOKYSJ-PHDIDXHHSA-N	125.171	0.675	0	40	ACAB	
CCC/C=C/[C@H](O)C(=O)O	104715910	ZUYNRZIJQNFCRP-OVCGOVNKSA-N	144.170	0.788	0	40	ACAB	
CCn1cc(C#N)c([N+](=O)[O-])n1	143702494	ZXKICUVDBVHCSL-UHFFFAOYSA-N	166.140	0.683	0	40	ACAB	
CC[C@H]1CNC[C@@H](C)N1	149350218	WWMALGPGDWZHRB-RQJHMYQMSA-N	128.219	0.346	0	40	ACAB	
NCC1(N2CCCC2)CC1	236216355	RUAMYRPWWFCRLH-UHFFFAOYSA-N	140.230	0.574	0	40	ACAB	
CC(C)N1C[C@@H](CO)CCC1=O	238182970	LQPGSKQUROLYLQ-QMMMGPOBSA-N	171.240	0.626	0	40	ACAB	
O=C(C1CCC1)N1CC[C@H]2O[C@H]2C1	252497653	QMCOVCZNOZKHIA-BDAKNGLRSA-N	181.235	0.786	0	40	ACAB	
CC(C)N1C[C@@H]2OCCN[C@@H]2C1	252516177	QLOLGDLXFSSXPP-BDAKNGLRSA-N	170.256	0.067	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2C[C@@H](O)C[C@@H](C1)N2	265540964	WYGVLWZTSKDIMA-FOVOQCRYSA-N	199.250	0.051	0	40	ACAB	
Cn1ncc2c1C[C@H](CO)CC2	575422279	AYRKLCHAHOISNK-SSDOTTSWSA-N	166.224	0.517	0	40	ACAB	
Cn1ncnc1COC1CCC1	1848602265	XFXAXVBQZRMNKG-UHFFFAOYSA-N	167.212	0.884	0	40	ACAB	
O=c1c2ccnn2cnn1CC1CC1	1888842749	OEURRWDVNSBMQO-UHFFFAOYSA-N	190.206	0.301	0	40	ACAB	
COC1(OC)CC(OC)(OC)C1	391951	JZVULSQIDDDMGK-UHFFFAOYSA-N	176.212	0.758	0	40	ACAB	
NC(=O)Cc1c[nH]c2ccc(O)cc12	1562126	XBRZQRWKBWNBEZ-UHFFFAOYSA-N	190.202	0.901	0	40	ACAB	
Cc1ccsc1S(N)(=O)=O	1588725	CCCDPFVJVPDYRU-UHFFFAOYSA-N	177.250	0.704	0	40	ACAB	in-vitro
C[C@@]1(C(=O)O)CCC[C@@H]1C(=O)O	1661337	GSCSXBLPLCKKKI-SVGQVSJJSA-N	172.180	0.962	0	40	ACAB	in-vitro
Cc1cc(C)n(-c2nc[nH]n2)n1	2491797	PGNUAHVVDPQCPZ-UHFFFAOYSA-N	163.184	0.607	0	40	ACAB	
Cc1cccc2[nH]c(=O)oc(=O)c12	2569466	KJBDXWPWJNDBOS-UHFFFAOYSA-N	177.159	0.790	0	40	ACAB	in-vitro
Fc1ccc(Cc2nnn[nH]2)cc1	4927473	JDPCFNUQAFMWSH-UHFFFAOYSA-N	178.170	0.930	0	40	ACAB	
C[C@@H](O)CSCCO	6036731	WNNRUOPGOIGERJ-RXMQYKEDSA-N	136.216	0.093	0	40	ACAB	in-vitro
CNc1nc(N)nc(O)c1N=O	17001909	ISOZZGJCVBHMSM-UHFFFAOYSA-N	169.144	0.204	0	40	ACAB	
CNCC1(O)CCCCC1	19669809	YNLBXMDERUNHSD-UHFFFAOYSA-N	143.230	0.901	0	40	ACAB	
CN1CCC(N(C)CC(=O)O)CC1	19832851	JOQKJDWQPSADLW-UHFFFAOYSA-N	186.255	0.097	0	40	ACAB	
Cc1ncc(C(=O)O)nc1C	20417377	HNFVMVJWZHNDNF-UHFFFAOYSA-N	152.153	0.792	0	40	ACAB	in-vitro
CN(C)c1ccc(C(=O)O)nn1	22688516	GERMDLFSDXDXAV-UHFFFAOYSA-N	167.168	0.241	0	40	ACAB	in-vitro
C/C=C\CCO	31297787	FSUXYWPILZJGCC-IHWYPQMZSA-N	86.134	0.945	0	40	ACAB	
O=c1cc(O)nc(C2CC2)[nH]1	32914855	VFGWJXCRWXZRHV-UHFFFAOYSA-N	152.153	0.353	0	40	ACAB	in-vitro
CC[C@@H](O)CC(C)=O	34111567	ODWYTDVNWFBCLV-ZCFIWIBFSA-N	116.160	0.736	0	40	ACAB	
Cc1cccc(-n2cnnn2)c1	34300638	YNRHXRGSDWKRDA-UHFFFAOYSA-N	160.180	0.971	0	40	ACAB	
O=C1CCC[C@H]1N1CCOCC1	34588668	VBQJTCZQSIGOBF-MRVPVSSYSA-N	169.224	0.440	0	40	ACAB	
O=C(CSCCO)N1CCCC1	35113144	RALBHBYBOYKLCZ-UHFFFAOYSA-N	189.280	0.334	0	40	ACAB	
CC(C)C(=O)N[C@H]1CCNC1	36286642	WFQMALVBKGTPHT-ZETCQYMHSA-N	156.229	0.121	0	40	ACAB	
O=C1Nc2ccc(O)cc2C1=O	38582837	SZEUAVRUUFUMIU-UHFFFAOYSA-N	163.132	0.527	0	40	ACAB	
O=C1CCCCC12OCCO2	39212410	FGXQQTSLFAVOCN-UHFFFAOYSA-N	156.181	0.873	0	40	ACAB	
CC[C@H]1SC[C@H](C(=O)O)NC1=O	39340999	BYGLTNUWDCTFPO-RFZPGFLSSA-N	189.236	0.081	0	40	ACAB	
F[C@@H]1C[C@H]2CNCCN2C1	39957300	GEJVEGQYNKOYPG-RQJHMYQMSA-N	144.193	0.002	0	40	ACAB	
Cn1cc(C(N)=O)c(C(F)(F)F)n1	44676417	UTBJLKDVQNCKAS-UHFFFAOYSA-N	193.128	0.538	0	40	ACAB	
COC(=O)[C@@](C)(O)C1CC1	50974085	GIQWECZOGNXQGD-ZETCQYMHSA-N	144.170	0.320	0	40	ACAB	
CC(C)N(C)[C@@H]1CCNC1	51782970	NSMOKJIWGMOVNM-MRVPVSSYSA-N	142.246	0.689	0	40	ACAB	
CNC[C@H]1C[C@@]1(C)COC	54589182	LQNCBZXWMTYXBX-SFYZADRCSA-N	143.230	0.878	0	40	ACAB	
C[C@@H]1C[C@@H](C)n2[nH]c(=O)cc2N1	57218492	NAKGVVXLLRPXJL-PHDIDXHHSA-N	167.212	0.942	0	40	ACAB	in-vitro
CNC(=O)c1ccc2c(c1)CNCC2	58084483	IGKIDZOQXSVERB-UHFFFAOYSA-N	190.246	0.692	0	40	ACAB	
CC(C)C[C@@H]1CNC[C@@H]1C(=O)O	68949817	WPLPJEWZNOILAV-SFYZADRCSA-N	171.240	0.953	0	40	ACAB	
CC(C)[C@@H]([C@H](CN)CO)N(C)C	72210611	MITVHFUHLODTFG-BDAKNGLRSA-N	174.288	0.140	0	40	ACAB	
O=c1[nH]cnc2c1SCCC2	75556389	KQQOURVQVYMAQT-UHFFFAOYSA-N	168.221	0.808	0	40	ACAB	
C1COC2(CCOCC2)CN1	78870059	NUVBZLOENHPIPQ-UHFFFAOYSA-N	157.213	0.155	0	40	ACAB	in-vitro
O=c1cnc(C(F)(F)F)c[nH]1	81137940	FZBNWYMJWPBFAS-UHFFFAOYSA-N	164.086	0.789	0	40	ACAB	
O=C(O)c1cc(C2CCNCC2)no1	84249689	DNNTVGDEWNLNBT-UHFFFAOYSA-N	196.206	0.840	0	40	ACAB	
CCCn1cncc1CN	85185935	CPTIZMDUZMPFOG-UHFFFAOYSA-N	139.202	0.752	0	40	ACAB	
Nc1nc(N)nc(C2CCCC2)n1	95347808	JDVPCYNJSHTFEZ-UHFFFAOYSA-N	179.227	0.694	0	40	ACAB	in-vitro
NC[C@@H]1C[C@@H]1CN1CCCC1	96509396	WKIPKBQNVDZFRB-DTWKUNHWSA-N	154.257	0.677	0	40	ACAB	
C[C@@]12CCC(=O)[C@H]1O2	105334515	NDTORNYEOXLIFZ-PHDIDXHHSA-N	112.128	0.507	0	40	ACAB	
OC[C@H]1CNC[C@H]1C1CC1	215096286	CJADNGHRHZCOSY-SFYZADRCSA-N	141.214	0.224	0	40	ACAB	
C[C@@H]1C[C@H]2CNCC[C@@H]2O1	218706079	XPIMHZZYRMKPNT-CSMHCCOUSA-N	141.214	0.773	0	40	ACAB	
O=C(O)[C@@H]1CCO[C@@H]1C(F)F	225755285	OATVWVZOICMSDK-DMTCNVIQSA-N	166.123	0.741	0	40	ACAB	
CC(=O)[C@@H]1CCN(C(=O)C2CC2)C1	253473320	UDQXDULBIKWPPI-SECBINFHSA-N	181.235	0.834	0	40	ACAB	
CCOC(=O)c1oc(N)nc1CC	260907878	SESXIRNCDUVPPY-UHFFFAOYSA-N	184.195	0.996	0	40	ACAB	
O=C(O)[C@@H]1CCC(F)(F)C[C@@H]1O	575440916	YLVSZGFLRVWRNF-UHNVWZDZSA-N	180.150	0.867	0	40	ACAB	
O=C1N[C@H](CO)C[C@H]1CC(F)(F)F	584629447	HECLJBMIJAZWKV-WHFBIAKZSA-N	197.156	0.436	0	40	ACAB	
Cc1nccc(O[C@H]2CCOC2)n1	585652504	OISCPUANRTVOOF-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
C[C@@H](O)CN1C[C@H]1C	1684946	CJOCKSGVKIOKFQ-CQMSUOBXSA-N	115.176	0.071	0	40	ACAB	
CC(C)[C@H](O)[C@H](C)N	1759072	QLKNFSOWJQLKLV-WDSKDSINSA-N	117.192	0.351	0	40	ACAB	
CO[C@@H]1CCC[C@@H](N)C1	4536499	JQGZGROVQGEGIO-RNFRBKRXSA-N	129.203	0.903	0	40	ACAB	in-vitro
Cc1ccncc1S(N)(=O)=O	6268624	AETOPWMKFWIKLI-UHFFFAOYSA-N	172.209	0.037	0	40	ACAB	in-vitro
CC(C)=C(CC(=O)O)C(=O)O	8306497	GYXGAEAOIFNGAE-UHFFFAOYSA-N	158.153	0.882	0	40	ACAB	biogenic,in-vitro
Cc1cccc2nnc(N)n12	8616269	YPKWGJNGPQESDL-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
COc1ccc(C[C@@H](O)C(=O)O)cc1	14455509	GEDLJGYFEOYKEG-SECBINFHSA-N	196.202	0.683	0	40	ACAB	endogenous,in-man
O=Cc1cc(=O)[nH]cc1F	15444615	VGMOZPSGFCCDGY-UHFFFAOYSA-N	141.101	0.327	0	40	ACAB	
CC(C)(C)C[C@H](N)CC(N)=O	17408440	ZJNDXWLXBCRPDT-ZCFIWIBFSA-N	158.245	0.625	0	40	ACAB	
C[C@@H](N)[C@H](O)c1ccccn1	20216728	AFLMCYTVJYGOEG-SVRRBLITSA-N	152.197	0.462	0	40	ACAB	
C[C@@]1(O)N=C2CCCCCN2C1=O	27525296	RXVFUHGNHFENFN-VIFPVBQESA-N	182.223	0.510	0	40	ACAB	
C[C@@H](O)CNC1CCCC1	31688152	XKAQGCQFXBFNLI-SSDOTTSWSA-N	143.230	0.899	0	40	ACAB	
O=C1COc2ccc(O)cc21	34049623	WCHUTMOUMWZQFD-UHFFFAOYSA-N	150.133	0.967	0	40	ACAB	
COc1cnc(N)c(N)c1	34361451	QQEYMWZZKHKJGZ-UHFFFAOYSA-N	139.158	0.255	0	40	ACAB	in-vitro
NC(=O)Cn1cnc(Cl)c1Cl	36047659	GLRRMZSWQWYBPB-UHFFFAOYSA-N	194.021	0.675	0	40	ACAB	
CCN(CC)C(=O)[C@H]1C[C@H]1C(=O)O	37460633	XXFWXVNORLWIEJ-NKWVEPMBSA-N	185.223	0.576	0	40	ACAB	
CC(C)(O)CN1CCC(=O)CC1	37692373	CKVLPNWQLRXCBN-UHFFFAOYSA-N	171.240	0.422	0	40	ACAB	in-vitro
N=C(N)CN1CCCCCC1	38533225	FCYIVMACEQIOPF-UHFFFAOYSA-N	155.245	0.798	0	40	ACAB	
C[C@@H](O)COC1CCNCC1	39395210	KPRSMNXEKIFCMX-SSDOTTSWSA-N	159.229	0.136	0	40	ACAB	
COC(=O)c1cc(=O)[nH]c2[nH]ccc12	44712620	PIUPACLFYMBVNZ-UHFFFAOYSA-N	192.174	0.643	0	40	ACAB	
OC[C@]12CCC[C@@H]1CNC2	48056642	ZUGGTKAULOSNOR-HTQZYQBOSA-N	141.214	0.368	0	40	ACAB	
OCC1CCN(CC(F)F)CC1	50104696	FWNKYKFYKWRXJL-UHFFFAOYSA-N	179.210	0.956	0	40	ACAB	in-vitro
COc1ccc(CNN)cc1C	50597242	NCLCWDMBBPIOTL-UHFFFAOYSA-N	166.224	0.967	0	40	ACAB	
CN1CCN(C2CCC(N)CC2)CC1	55144208	CFAJUZYHRQDOHA-UHFFFAOYSA-N	197.326	0.504	0	40	ACAB	
Cc1nc([C@@H](C)N)nn1C	82410202	OOMDQMIBIFEEHY-SCSAIBSYSA-N	140.190	0.143	0	40	ACAB	
C[C@](N)(CO)COc1ccccc1	82901591	QDVNHPYUFZYZKI-JTQLQIEISA-N	181.235	0.775	0	40	ACAB	
Cc1ncccc1NC(=O)[C@@H](C)N	85727775	ZGFQDCVGSLTQHZ-ZCFIWIBFSA-N	179.223	0.676	0	40	ACAB	
Cn1cc(-c2ccn[nH]2)c(C(=O)O)n1	95098461	LCWWXNMPMDOYBS-UHFFFAOYSA-N	192.178	0.508	0	40	ACAB	
C/C=C(\F)CO	95611790	NWVNDFGYFPBENP-RQOWECAXSA-N	90.097	0.852	0	40	ACAB	
CCOC1CC2(CNC2)C1	96509258	LWXOEPTWVQKBFR-UHFFFAOYSA-N	141.214	0.775	0	40	ACAB	
CO[C@H]1[C@H](N)C1(C)C	96509580	CNRNYTDDDOKUOC-WHFBIAKZSA-N	115.176	0.369	0	40	ACAB	
C[C@H](N)c1nc2cnccc2c(=O)[nH]1	96510438	NMHZSJDWVAKOBO-YFKPBYRVSA-N	190.206	0.338	0	40	ACAB	
C[C@H]1CCNc2nc[nH]c(=O)c21	96517531	UNJVAHNRXRWGOJ-YFKPBYRVSA-N	165.196	0.689	0	40	ACAB	
O=C1NC(=O)[C@H]2[C@H]1[C@H]1C=C[C@H]2C12CC2	100186166	HJXSRFATLWUXRN-WCTZXXKLSA-N	189.214	0.471	0	40	ACAB	
CN1[C@@H]2CNC(=O)C[C@@H]1[C@@H]1CC[C@@H]2C1	104126431	WMMLURWWZAIQSL-ZYUZMQFOSA-N	194.278	0.605	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@H]2N[C@@H]2C1	106843024	ZKVNKUWJMSOPPL-HTQZYQBOSA-N	198.266	0.968	0	40	ACAB	
OC[C@H](O)C1CCC1	132820969	LIIVVUDHEOLCEK-LURJTMIESA-N	116.160	0.140	0	40	ACAB	
C[C@@H](N)C1(CO)CCC1	145190168	UVLKULPGXOYKNL-ZCFIWIBFSA-N	129.203	0.496	0	40	ACAB	
CCOCCN1C[C@H](O)C[C@@H]1C	217872074	DAFHFLFCRGMSHN-DTWKUNHWSA-N	173.256	0.478	0	40	ACAB	
CC[C@@]1(C)C[C@@]1(N)C(=O)OC	256051232	IIGPNXATCIXAKG-JGVFFNPUSA-N	157.213	0.677	0	40	ACAB	
CCNC(=O)c1cnn(CC)c1N	257941231	QVFXSXUMASZQOB-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
O[C@H]1CCCO[C@H]1C1CCNCC1	306120431	MNCMWTZVSKXVBW-UWVGGRQHSA-N	185.267	0.526	0	40	ACAB	
CC1(CN2C[C@@H]3[C@@H](CO)[C@@H]3C2)COC1	644714615	OHWJXEZZAMCJIO-MYJAWHEDSA-N	197.278	0.193	0	40	ACAB	
CO[C@@H]1CC[C@@H](N)[C@H](F)C1	953039101	IAGFHNLNIBZIBW-FSDSQADBSA-N	147.193	0.851	0	40	ACAB	
CNC(=O)COc1ccccc1O	342541	SOAHLFNQXPXHRH-UHFFFAOYSA-N	181.191	0.517	0	40	ACAB	
CC1(C)C(=O)[C@@]2(C(N)=O)CC[C@@H]1C2	352910	ARHOEOKKPODXSC-LHLIQPBNSA-N	181.235	0.867	0	40	ACAB	
CCCOS(=O)(=O)O	1587861	TYRGSDXYMNTMML-UHFFFAOYSA-N	140.160	0.216	0	40	ACAB	in-man
CC(C)(CN)c1c[nH]cn1	2016281	OKJUBHQJVNBSOG-UHFFFAOYSA-N	139.202	0.646	0	40	ACAB	
NCc1cc(O)cc(O)c1	2524616	AZQGXRRASGSLAD-UHFFFAOYSA-N	139.154	0.557	0	40	ACAB	in-vitro
CN(C)C(=O)N1CCOCC1	5668115	KFCXHZRPFJLAND-UHFFFAOYSA-N	158.201	0.000	0	40	ACAB	in-vitro
CO[C@H](C)CCC(=O)O	6491647	NNADTHRVGBWACO-RXMQYKEDSA-N	132.159	0.886	0	40	ACAB	in-vitro
COCCNc1ncc(C(=O)O)cn1	11919418	FFWNFHPZAMTTAR-UHFFFAOYSA-N	197.194	0.233	0	40	ACAB	
Cc1nn2ncnc2c(O)c1Cl	12372149	RTNHIFRJKNEBDP-UHFFFAOYSA-N	184.586	0.792	0	40	ACAB	
Cc1ncc(CCO)c(CO)c1O	12914279	OIPBLXQZDPFSMD-UHFFFAOYSA-N	183.207	0.123	0	40	ACAB	
C[C@]12CC(=N)NC[C@H]1C2	13554755	CGURNTATKOELSV-VDTYLAMSSA-N	124.187	0.983	0	40	ACAB	
COCCO[C@H]1CCCNC1	14631549	WHQOIXYNVRFCJC-QMMMGPOBSA-N	159.229	0.401	0	40	ACAB	in-vitro
CC(=O)[C@@H](O)c1c(O)cc(C)nc1O	18251851	CZWHGBRMJQTDGY-MRVPVSSYSA-N	197.190	0.424	0	40	ACAB	
CNC(=O)c1ccccn1	20282841	HXXAUIXTYRHFNO-UHFFFAOYSA-N	136.154	0.441	0	40	ACAB	in-vitro
Cc1ncoc1C=O	20443741	ANPKYBKHXNFMFD-UHFFFAOYSA-N	111.100	0.796	0	40	ACAB	in-vitro
NC[C@@H]1CC(Br)=NO1	34362474	JLOLOZBWSBAUHW-VKHMYHEASA-N	179.017	0.442	0	40	ACAB	
CN(C)C(=O)CNCc1cccs1	36984146	FGDFRYBHCCQCQU-UHFFFAOYSA-N	198.291	0.926	0	40	ACAB	
NC(=O)[C@H](N)c1c(F)cccc1F	37460175	WDXYXEUSVDBSKH-SSDOTTSWSA-N	186.161	0.450	0	40	ACAB	
COC[C@@H](C)CO	59683649	VBZDXGATDYLXEZ-YFKPBYRVSA-N	104.149	0.261	0	40	ACAB	in-vitro
Cc1ccc2c(=O)[nH]cnc2c1N	66348027	GOROXGIVCVYEIN-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
C[C@H](N)CC[S@](C)=O	71790283	MFWOBUUJNZADED-YLWLKBPMSA-N	135.232	0.102	0	40	ACAB	
CC(C)C(=O)CNC(=O)C(F)(F)F	72206828	RCCSYEYBLMAGFU-UHFFFAOYSA-N	197.156	0.890	0	40	ACAB	
O=Cc1ccn(CC(F)F)n1	72209632	YJKKBCOSEHRBQO-UHFFFAOYSA-N	160.123	0.961	0	40	ACAB	
CN(CCN)CC(=O)c1ccc[nH]1	79436467	AKFHZVJGGPFWBD-UHFFFAOYSA-N	181.239	0.088	0	40	ACAB	
CC1CCN(C[C@@H]2COCCN2)CC1	83874127	LJLPRJADAOXJCU-LLVKDONJSA-N	198.310	0.707	0	40	ACAB	
CC1(C)CC[C@H](C(=O)O)CN1	84237906	XTDAQDQGUBSDHU-LURJTMIESA-N	157.213	0.849	0	40	ACAB	
CCN1C[C@@H](C)NCCC1=O	84427097	LDRWMNJTKLPJIF-SSDOTTSWSA-N	156.229	0.217	0	40	ACAB	
CC1CC(CN)([C@H](O)[C@H]2CCCO2)C1	85396331	USEFCKNFQHPEQM-WYNUPADASA-N	199.294	0.901	0	40	ACAB	
O[C@@H]1CCC[C@H]1[C@@H]1CCCN1	86494588	YBUHNJVCTFHMMI-XHNCKOQMSA-N	155.241	0.899	0	40	ACAB	
NC[C@@H](O)COCc1cccc(F)c1	95096233	JBQXCLPHRBZOBR-SNVBAGLBSA-N	199.225	0.662	0	40	ACAB	
CC1(C)C[C@@]2(C)O[C@H]2C(=O)N1	96191672	FRLKVIXBUZDQBP-YLWLKBPMSA-N	155.197	0.442	0	40	ACAB	
CN1CCNCc2cccnc21	96260838	UFQXWWKYVBMLOE-UHFFFAOYSA-N	163.224	0.621	0	40	ACAB	in-vitro
O=Cc1c(O)nc2ccccn2c1=O	100021190	VMVJCJRSIVYTHP-UHFFFAOYSA-N	190.158	0.213	0	40	ACAB	
CC12C3[C@@H]4[C@@H]3[C@H]3C(O)[C@H]4[C@@H]1[C@H]32	104280770	QCRQAKPKBQFYMW-PBANLUTESA-N	148.205	0.735	0	40	ACAB	
CC[C@]1(C(=O)O)CCO1	104694504	ZKWBAXCZOHJOIY-ZCFIWIBFSA-N	130.143	0.640	0	40	ACAB	
CCOC(=O)[C@H]1CCO1	104842580	KWGPSDZDBAGXEY-RXMQYKEDSA-N	130.143	0.338	0	40	ACAB	
CCCN1C(=O)[C@H](CN)CC[C@@H]1C	217544048	KYRIYKPBINYMAE-IUCAKERBSA-N	184.283	0.982	0	40	ACAB	
C[C@@H]1CN[C@@H]2CCC[C@H]2O1	219388555	XPEYZSODBOTKKV-BWZBUEFSSA-N	141.214	0.916	0	40	ACAB	
CC1(C)C[C@H]1C(=O)N[C@@H]1CCNC1	221279716	QOYBMDXVQZNLMU-SFYZADRCSA-N	182.267	0.511	0	40	ACAB	
COC1CN(c2nc(C)ns2)C1	238968578	ZEQUWKOFBLROLS-UHFFFAOYSA-N	185.252	0.682	0	40	ACAB	
COC1(OC)CCC[C@H]1CO	618255072	HYOFBSOAIPUTKF-ZETCQYMHSA-N	160.213	0.768	0	40	ACAB	
CC(=O)O[C@@H]1CS[C@H](C(=O)O)O1	403174	WRUGSNIJLUOGQF-UJURSFKZSA-N	192.192	0.050	0	40	ACAB	in-vitro
C/C=C/C=C(C(=O)OC)C(=O)OC	1716679	LPOZQNLOUFXDEB-SNAWJCMRSA-N	184.191	0.835	0	40	ACAB	
C[C@@H](CO)OC[C@H](C)OC[C@@H](C)O	2014438	LCZVSXRMYJUNFX-VGMNWLOBSA-N	192.255	0.170	0	40	ACAB	in-vitro
Cc1n[nH]c(SC(C)C)nc1=O	6382071	HLCUKERKOGZMON-UHFFFAOYSA-N	185.252	0.974	0	40	ACAB	
NC(=S)c1ncc(N)s1	6499753	XGWWACYQWGKGSS-UHFFFAOYSA-N	159.239	0.360	0	40	ACAB	
NC[C@H](Cc1cccnc1)C(=O)O	11633080	UZBPYZHLMRSEAL-QMMMGPOBSA-N	180.207	0.284	0	40	ACAB	in-vitro
C/C=C\CO	12358664	WCASXYBKJHWFMY-IHWYPQMZSA-N	72.107	0.555	0	40	ACAB	endogenous,in-man
CCn1cc(N)c(C(=O)O)n1	12394755	AQXFKFVHCZFFSH-UHFFFAOYSA-N	155.157	0.183	0	40	ACAB	in-vitro
O=C(O)C1=NO[C@@H](c2ccccn2)C1	12399146	WWKLGYCJWMPSOY-MRVPVSSYSA-N	192.174	0.984	0	40	ACAB	
Fc1ccc2ncnn2c1	18556063	CMRMDXQHVKMVBY-UHFFFAOYSA-N	137.117	0.868	0	40	ACAB	
O=c1nc(C2CC2)cc[nH]1	18887648	WWOZFDORBBUYAL-UHFFFAOYSA-N	136.154	0.647	0	40	ACAB	
Cc1c[nH]nc1[C@H]1CCNC1	19686665	XEHSFEDCKMOLGE-ZETCQYMHSA-N	151.213	0.795	0	40	ACAB	
N=c1ccn(C(=O)CCCO)cc1	19800178	NZVLWDNALYLNPJ-UHFFFAOYSA-N	180.207	0.380	0	40	ACAB	
O=C(O)[C@@H]1Cc2ccccc2[S@]1=O	20380752	ZHHAJRHAMUSICW-SDBXPKJASA-N	196.227	0.804	0	40	ACAB	
Cn1cc(S)cn1	20476949	ZZXZISJPKIPFEY-UHFFFAOYSA-N	114.173	0.709	0	40	ACAB	
O=C1CCCC[C@@H]1S(=O)(=O)O	33414726	HMBYMBNVEUDVFF-LURJTMIESA-N	178.209	0.386	0	40	ACAB	
CCC[C@@H](N)c1ncon1	36762088	MRULVSYBCCMCJK-RXMQYKEDSA-N	141.174	0.870	0	40	ACAB	
CN(CCO)Cc1ccccn1	36778490	XCNAIYLRHXGKQM-UHFFFAOYSA-N	166.224	0.506	0	40	ACAB	
Nc1cc(-c2ccco2)nn1CCO	37400120	SXSCGJLOUNSGKU-UHFFFAOYSA-N	193.206	0.718	0	40	ACAB	
CC(C)C(=O)O[C@@H]1CCCNC1	42769000	MCXULDOFPGGIDU-MRVPVSSYSA-N	171.240	0.938	0	40	ACAB	
CC[C@H](C)[C@@H](C(=O)O)n1cnnn1	44029967	QKVFWZCIQNAKHY-WDSKDSINSA-N	184.199	0.345	0	40	ACAB	
CC(C)OC(=O)N1CCC[C@H](O)C1	44240393	GCHHDBCXGJEKER-QMMMGPOBSA-N	187.239	0.988	0	40	ACAB	
O=C(O)[C@@]12CCC[C@@H](CNC1)C2	57218864	JRTABUQUPPIJJN-VXNVDRBHSA-N	169.224	0.851	0	40	ACAB	
Cc1ccnc(N2CCC(O)CC2)n1	61859759	FXMNPVVGXNDPAL-UHFFFAOYSA-N	193.250	0.746	0	40	ACAB	
Cc1ncc2cnn(C)c2n1	66322913	DFMFWXDQDRPJPV-UHFFFAOYSA-N	148.169	0.672	0	40	ACAB	
CCC(=O)N1CC[C@H](N)[C@H](C)C1	74942751	FTXFVAJXLNRRQU-SFYZADRCSA-N	170.256	0.592	0	40	ACAB	in-vitro
C[C@@H]([C@H](C)C(=O)O)S(C)(=O)=O	75570021	XNHVFICHJQJJBO-WHFBIAKZSA-N	180.225	0.140	0	40	ACAB	in-vitro
N=C(O)N1CCC1	79129051	PVXOUGHWLCBJOW-UHFFFAOYSA-N	100.121	0.185	0	40	ACAB	
Nc1ccc(C(=O)O)c(F)n1	80784463	BUKWNZIHQRGLST-UHFFFAOYSA-N	156.116	0.501	0	40	ACAB	
Nc1nnc([C@@H]2CCCNC2)o1	82529120	FMTKZODDFPDVLH-RXMQYKEDSA-N	168.200	0.119	0	40	ACAB	
O=C(O)[C@@]12COC[C@@H]1C2	82836270	KXQPXWJVQITPAZ-NJGYIYPDSA-N	128.127	0.108	0	40	ACAB	
COc1nc(C(=O)O)co1	82839237	ZIYJUVBVFFIEIR-UHFFFAOYSA-N	143.098	0.381	0	40	ACAB	
COc1nc(C)c(N)c(C)n1	84236055	VGNLULREMZSULK-UHFFFAOYSA-N	153.185	0.684	0	40	ACAB	
CN[C@H]1CCOC[C@H]1C	95075866	NJGSBSHBWBRWHE-RQJHMYQMSA-N	129.203	0.631	0	40	ACAB	
CCN1C(=O)C[C@]2(CCCNC2)C1=O	96157197	CAHDYNYJWYSNKM-JTQLQIEISA-N	196.250	0.135	0	40	ACAB	
NNc1cccc(N)c1	104532919	HRFDKUFUQJBSOW-UHFFFAOYSA-N	123.159	0.554	0	40	ACAB	
CN(C)[C@@H]1CCNC[C@H]1F	107272499	ZEHOSWZYOYLIAL-RNFRBKRXSA-N	146.209	0.248	0	40	ACAB	
O=C(O)COc1ncccc1F	115735635	SWHWFOLGPXCEDA-UHFFFAOYSA-N	171.127	0.684	0	40	ACAB	
OC1(CN2CCCC2)CCC1	122090293	HDFQDWINIPUHSG-UHFFFAOYSA-N	155.241	0.997	0	40	ACAB	
O[C@H]1CCCCC12OCCO2	143053210	ULFJQQOXMQRFTN-ZETCQYMHSA-N	158.197	0.664	0	40	ACAB	in-vitro
CC1(C)N[C@@H]1CC[C@]1(C)O[C@H]1CO	169804278	OFGHESPAYIRTOP-WEDXCCLWSA-N	185.267	0.667	0	40	ACAB	
OC[C@H]1CNC[C@@H]1C1CC1	215096336	CJADNGHRHZCOSY-HTQZYQBOSA-N	141.214	0.224	0	40	ACAB	
Nc1nc2c(s1)C[C@H](C(=O)O)C2	217900457	HHFSQBHNNCVYHE-GSVOUGTGSA-N	184.220	0.525	0	40	ACAB	
COC(=O)[C@@H]1CCC(=O)N(C)C1	218288531	BUQFLKAWOTXCPX-ZCFIWIBFSA-N	171.196	0.028	0	40	ACAB	
COC(=O)[C@H]1[C@@H](C(=O)O)C1(F)F	238351987	UIKKWRFOYJLALR-STHAYSLISA-N	180.106	0.125	0	40	ACAB	
c1ccc2c(c1)OC[C@@]21COCCN1	306145915	VSBRZVUMZCACOS-NSHDSACASA-N	191.230	0.894	0	40	ACAB	
NC12CC(CC(=O)O)(C1)C2	585669961	FAMVDKSRWKZXDE-UHFFFAOYSA-N	141.170	0.343	0	40	ACAB	
CN(C)c1cc(-n2cncn2)ncn1	1775986153	XUOCCQRVYBFZGV-UHFFFAOYSA-N	190.210	0.123	0	40	ACAB	
Cn1c(=O)cnc2ccccc21	335284	CHPVQLYVDDOWNT-UHFFFAOYSA-N	160.176	0.934	0	40	ACAB	
C/C=C/C1=NCCN1CCO	1589979	NASXOWHDLLNOKM-NSCUHMNNSA-N	154.213	0.269	0	40	ACAB	
CC(C)OC(=O)[C@H]1CCCN1	2556652	NAHHGJMBRWRITI-SSDOTTSWSA-N	157.213	0.690	0	40	ACAB	
N[C@@H](CSC(F)(F)F)C(=O)O	3216119	KQKODVYODWEMMF-REOHCLBHSA-N	189.158	0.651	0	40	ACAB	
Cc1cc(C)c2c(N)nc(N)nc2n1	5612169	MJOCBCGQPCHWSK-UHFFFAOYSA-N	189.222	0.806	0	40	ACAB	in-vitro
Cc1c(C)[n+]([O-])cn1[C@@H](C)C(=O)O	8992384	TZGFUTUVAGFAQT-ZETCQYMHSA-N	184.195	0.384	0	40	ACAB	
Cc1nccn1C[C@@H](C)CN	11735103	MSJBNKMUDXAGCS-ZETCQYMHSA-N	153.229	0.786	0	40	ACAB	in-vitro
CC(C)n1nc(N)cc1C(=O)O	12397738	RTCKLHVTYAOMJN-UHFFFAOYSA-N	169.184	0.744	0	40	ACAB	
Cc1n[nH]c2cn[nH]c12	13119669	KRAKREBEXWCQMF-UHFFFAOYSA-N	122.131	0.594	0	40	ACAB	in-vitro
C[C@H]1CNC[C@@H](C2CC2)O1	18879432	RNKRUMKDAJVRSL-XPUUQOCRSA-N	141.214	0.773	0	40	ACAB	in-vitro
CCN1[C@@H](C)CNC[C@H]1C	19801192	GKHLJUSYIJMTQH-OCAPTIKFSA-N	142.246	0.689	0	40	ACAB	
CCn1c(C)cc2[nH]nc(N)c2c1=O	19945551	YNYLEBVEZMVHFJ-UHFFFAOYSA-N	192.222	0.635	0	40	ACAB	
Oc1nncc2c1NCCC2	24625772	QWWQMNDKJZPKFF-UHFFFAOYSA-N	151.169	0.540	0	40	ACAB	
CC(C)(C)c1ncc(N)c(N)n1	26460972	ZKPUNCXNDMGFFH-UHFFFAOYSA-N	166.228	0.939	0	40	ACAB	
OCc1cnnn1Cc1ccccc1	26506817	JSYMAOLKRXCWTI-UHFFFAOYSA-N	189.218	0.819	0	40	ACAB	in-vitro
CC(C)(N)CCCN	34164083	WHLFXPIYRPOHGB-UHFFFAOYSA-N	116.208	0.463	0	40	ACAB	in-vitro
OC1CCN([C@H]2CCCC[C@@H]2O)CC1	37490935	RCJKIFBUMNHFFK-QWRGUYRKSA-N	199.294	0.747	0	40	ACAB	
C[C@H](O)CN1CCSCC1	37693664	HUJGFZBJVXQNFF-ZETCQYMHSA-N	161.270	0.416	0	40	ACAB	in-vitro
CC[C@@H]1C[C@H](O)CCO1	38415673	MXUDKCAUJBPFFS-RNFRBKRXSA-N	130.187	0.936	0	40	ACAB	in-vitro
C[C@H]([C@H]1CCNC1)N(C)C	38809934	NNGZGGWCIUUAEX-SFYZADRCSA-N	142.246	0.546	0	40	ACAB	
C1C[C@@H]2NCCN[C@@H]2C1	39095704	HIWGVEJBTWMJEP-KNVOCYPGSA-N	126.203	0.100	0	40	ACAB	
Nc1cnc(F)cc1N	39116704	WAOINDABWBSPMY-UHFFFAOYSA-N	127.122	0.385	0	40	ACAB	
CCCN[C@H](C)C(=O)OC	42304561	YTBVSQHUANDORD-ZCFIWIBFSA-N	145.202	0.548	0	40	ACAB	
CC(C)(C)N1CCN(C2CNC2)CC1	54931474	JLBBNRBIONVITP-UHFFFAOYSA-N	197.326	0.374	0	40	ACAB	
C[C@H]1C[C@@H](C)Nc2cc(=O)[nH]n21	57218490	NAKGVVXLLRPXJL-RITPCOANSA-N	167.212	0.942	0	40	ACAB	in-vitro
CCn1c(S)nnc1CN	57218662	AKSBWFQQFJRODX-UHFFFAOYSA-N	158.230	0.045	0	40	ACAB	in-vitro
O=C(O)[C@H]1CN[C@@H](C(F)(F)F)C1	57218800	BMFNEKKRPLEBFA-QWWZWVQMSA-N	183.129	0.611	0	40	ACAB	
Cc1nc(N)cc(N(C)C)n1	62715682	DPNVRXQEEAKXSJ-UHFFFAOYSA-N	152.201	0.433	0	40	ACAB	
CC(C)=CCN1CCNC[C@@H]1CCO	66054478	SDOGLKLYKWNVNY-NSHDSACASA-N	198.310	0.609	0	40	ACAB	
CC[C@@H](N)[C@@H]1CCOC1	71790325	BCXBWUCRPJDKOX-RNFRBKRXSA-N	129.203	0.760	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CCC[C@H](C)N1	75543079	WGKRYIOBFNLMBX-BQBZGAKWSA-N	157.213	0.690	0	40	ACAB	
Cc1nnc(OC[C@H]2CCCN2)s1	83585052	NTZMSGGYEPRVBF-SSDOTTSWSA-N	199.279	0.977	0	40	ACAB	
CCn1nc(N)nc1C	86475317	RHMMEEXNVKIQEW-UHFFFAOYSA-N	126.163	0.189	0	40	ACAB	
Nc1c(C(=O)O)ccc2n[nH]cc12	89197024	HBADENBPCXQSSS-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
N[C@@H]1C[C@H]2C[C@@H](C(=O)O)[C@H]1C2	100215580	FDKRNUDLJGQKFB-DBRKOABJSA-N	155.197	0.444	0	40	ACAB	
Cn1cncc1/C=C/C(=O)O	100269280	NMRLUTUNCWBWCC-NSCUHMNNSA-N	152.153	0.518	0	40	ACAB	
O=C1[C@H]2[C@@H]3[C@@H]4[C@@H]2[C@H]2C[C@@H]4[C@@H]([C@@H]3O)[C@H]12	102233134	JNVWBGCXBWEFQC-GVJOFLKQSA-N	176.215	0.304	0	40	ACAB	
Cc1cc(N2CCOCC2)nc(C)n1	167585959	FNAPOGMKDIXHRC-UHFFFAOYSA-N	193.250	0.930	0	40	ACAB	
N[C@H]1CCC[C@@H]1NC[C@@H]1CCCO1	218869276	XFGOELUZRHAZLC-GUBZILKMSA-N	184.283	0.635	0	40	ACAB	
CC[C@]1(C)C[C@]1(N)CN	256053001	PPFBATKBRZNGPO-RQJHMYQMSA-N	128.219	0.463	0	40	ACAB	
Cc1cccc(O[C@@H]2COC[C@@H]2N)n1	585654329	HBPALLJOKYUMHL-DTWKUNHWSA-N	194.234	0.495	0	40	ACAB	
CO[S@@](=O)(=S)Cc1cnc[nH]1	1569986073	LKJMEDZSKUIYJO-LLVKDONJSA-N	192.265	0.217	0	40	ACAB	
CNC(=O)n1cccc(OC)c1=O	1563930	OKQANIBDKMBXQL-UHFFFAOYSA-N	182.179	0.044	0	40	ACAB	
NC(=O)c1ccc(Cl)cc1C(N)=O	1578000	YGIFSVAYJLFDLC-UHFFFAOYSA-N	198.609	0.538	0	40	ACAB	
C[C@H](N)C[C@@H](C)N	1720434	JGQDLMSXMOGEMC-SYDPRGILSA-N	102.181	0.071	0	40	ACAB	
CC(=O)C[C@]1(C)OC[C@@H](CO)O1	5378019	YJWHBQVFNVTVMM-HTQZYQBOSA-N	174.196	0.089	0	40	ACAB	
CC[C@H](CC(=O)OC)C(=O)OC	5651447	RZZLQHQXWZLBCJ-ZCFIWIBFSA-N	174.196	0.749	0	40	ACAB	
O=C1NC2(CCCCC2)C(=O)N1CO	5758682	FGVDKIGUEQOVMW-UHFFFAOYSA-N	198.222	0.191	0	40	ACAB	
Nc1cc(=O)[nH]n1-c1ccccc1	6575961	ZRFVUVLAEDLCQE-UHFFFAOYSA-N	175.191	0.748	0	40	ACAB	in-vitro
CN(C)CCOC[C@H]1CCCNC1	14631058	IJZNEJQMUZYHAQ-JTQLQIEISA-N	186.299	0.564	0	40	ACAB	
C[C@@H](O)C(=O)Oc1ccccc1	17020101	VJKGUHZEQQUQNR-SSDOTTSWSA-N	166.176	0.973	0	40	ACAB	
Cc1[nH]c(=O)nc2c1CCO2	17020701	UNIQPWFUNVBNHC-UHFFFAOYSA-N	152.153	0.013	0	40	ACAB	
NC1=NCCCS1	17744492	PQXQEOIFIUJLIE-UHFFFAOYSA-N	116.189	0.438	0	40	ACAB	in-vivo
CC(=O)NCCCCCC(N)=O	36379739	DKTLRYBPEORJBF-UHFFFAOYSA-N	172.228	0.168	0	40	ACAB	in-vitro
CC[C@@H]1CNCCC1=O	38250897	OIKJFJVXBZTLGL-ZCFIWIBFSA-N	127.187	0.575	0	40	ACAB	in-vitro
COC(=O)Cc1cc(C)no1	45814046	YGCLJRXHTPUDFG-UHFFFAOYSA-N	155.153	0.699	0	40	ACAB	
Cn1ncnc1[C@@H]1CCCNC1	54498652	QFAIHZSCCYZPSW-SSDOTTSWSA-N	166.228	0.282	0	40	ACAB	
Cc1nn([C@@H]2CCOC2)cc1C(=O)O	70706491	IDIIPFGIBWQHHX-SSDOTTSWSA-N	196.206	0.851	0	40	ACAB	
CN1CCN(c2cncc(N)c2)CC1	72192826	ZTOPKLNHHKKXNY-UHFFFAOYSA-N	192.266	0.416	0	40	ACAB	
CC(C)CC(=O)CNC=O	72206818	WJZCJIDFRFUGPY-UHFFFAOYSA-N	143.186	0.348	0	40	ACAB	
Cn1nc(C2CC2)cc1CCN	72209720	ROAQPAJXTZFPLI-UHFFFAOYSA-N	165.240	0.799	0	40	ACAB	
CC1(C)NC(=O)N2C1=NC(=N)C2(C)C	72314524	MCCLKJZITFUGCJ-UHFFFAOYSA-N	194.238	0.958	0	40	ACAB	in-vitro
Nc1ccc([C@H](O)C(=O)O)cc1	76163304	YJGSMLNQLMZMJD-ZETCQYMHSA-N	167.164	0.387	0	40	ACAB	
FC(F)(F)CNC1CNC1	84415736	NVJSYVSZCGAPCB-UHFFFAOYSA-N	154.135	0.110	0	40	ACAB	
CC1(C)CN(CCF)CCN1	87777470	YKBUSWCKRBEEOY-UHFFFAOYSA-N	160.236	0.640	0	40	ACAB	
COC(=O)[C@H]1CC(=O)N(C2CC2)C1	88318109	QXMAYECEPCKHQI-LURJTMIESA-N	183.207	0.170	0	40	ACAB	
CN(C)[C@H]1C[C@H](O)C1	100560434	ONAWMBIBGQABHD-OLQVQODUSA-N	115.176	0.071	0	40	ACAB	
CCC(CC)C(=O)N[C@@H]1[C@@H]2CNC[C@@H]21	248241943	FJQIPQBCCCVSGC-ILWJIGKKSA-N	196.294	0.757	0	40	ACAB	
CCCCNc1cc(C(N)=O)n(C)n1	256051898	KZACJKXQXOMJRX-UHFFFAOYSA-N	196.254	0.731	0	40	ACAB	
CN(c1ncccn1)[C@@H]1CC[C@@H]1O	585298676	YYXHNOHXVGLRTF-SFYZADRCSA-N	179.223	0.436	0	40	ACAB	
COc1c(N)cn(C)c1C(=O)O	725326070	QXEUGFZFVIVSEX-UHFFFAOYSA-N	170.168	0.314	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@]2(CCNC2=O)C1	953109197	AUNGAQIALNXPAI-HZGVNTEJSA-N	183.207	0.377	0	40	ACAB	
O=C(O)[C@H]1CCN(C(F)F)C1=O	953109241	MLABWLFTLMEDRG-VKHMYHEASA-N	179.122	0.142	0	40	ACAB	
O=c1ccnc(NCc2ccco2)[nH]1	138501	WCYYOQKPVTUFGX-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	
NCCCc1cnc[nH]1	5116857	IHDFTEVCMVTMSP-UHFFFAOYSA-N	125.175	0.301	0	40	ACAB	in-vitro
O=S1(=O)C[C@H]2C=C[C@@H]2C1	5157304	AOTYWRMIFZIYNX-PHDIDXHHSA-N	144.195	0.217	0	40	ACAB	
O[C@H]1CCCC[C@H]2C[C@H]2[C@H]1O	5189012	ULNNZEANMWYKES-UYXSQOIJSA-N	156.225	0.918	0	40	ACAB	
C=COCCCO	5377559	OJXVWULQHYTXRF-UHFFFAOYSA-N	102.133	0.529	0	40	ACAB	
CC1CCN(C(=O)CO)CC1	11638823	NRPQQJOFPDWWGE-UHFFFAOYSA-N	157.213	0.237	0	40	ACAB	
NCC(=O)Nc1cccc(F)c1	11957160	YOMZAZVCZRABSL-UHFFFAOYSA-N	168.171	0.723	0	40	ACAB	in-vitro
Cc1c(N)c(C(=O)O)nn1C	12394759	CKIUXQOQGQBDAS-UHFFFAOYSA-N	155.157	0.009	0	40	ACAB	in-vitro
NCC1(N)CCCCCC1	19369232	NVOUFFPIQCIEDT-UHFFFAOYSA-N	142.246	0.997	0	40	ACAB	
CC(=O)N1CCC[C@]2(CCCNC2)C1	33426575	RLODBZHKCIMPMO-NSHDSACASA-N	196.294	0.999	0	40	ACAB	
O=C1CC[C@]2(CC[C@@]23CCC(=O)O3)O1	33974998	IBEXXSHFTDNRIV-AOOOYVTPSA-N	196.202	0.932	0	40	ACAB	
CCOc1ccc(C(N)=O)cn1	36378540	BCFWYDOMOVRTHG-UHFFFAOYSA-N	166.180	0.579	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H](C)NN	37745358	VMRUYIGRRYOIOC-NTSWFWBYSA-N	116.208	0.884	0	40	ACAB	
CC(=O)c1nnc2ccnn2c1C	38700999	KQIMWRNVKHRPQQ-UHFFFAOYSA-N	176.179	0.635	0	40	ACAB	
CN[C@H]1CCC[C@@H]1OC	44043916	WMMFKATWGACKTE-BQBZGAKWSA-N	129.203	0.773	0	40	ACAB	
CC(C)c1noc(-c2nonc2N)n1	55163529	YUSHCWUFWDRRNE-UHFFFAOYSA-N	195.182	0.825	0	40	ACAB	
NCc1c(C(N)=O)oc2ccccc12	57218401	XCLVOKQBAZMTIN-UHFFFAOYSA-N	190.202	0.990	0	40	ACAB	
C[C@@H](N)C(C)(C)CC(=O)O	72208362	QTULTPURMPCXPX-RXMQYKEDSA-N	145.202	0.835	0	40	ACAB	
Nc1cc(F)cc(N)n1	72230949	HVYSZPRLOPSEJQ-UHFFFAOYSA-N	127.122	0.385	0	40	ACAB	
O=C(O)[C@@H]1CCCc2nncn21	82402714	CHWJPBKFNSZZGS-YFKPBYRVSA-N	167.168	0.240	0	40	ACAB	
Cn1c(CN)nc2cnccc21	82404817	SSNIDIYPCCLRTC-UHFFFAOYSA-N	162.196	0.427	0	40	ACAB	in-vitro
Cc1cc(-n2cncn2)nc(C)n1	82615674	KZNLBGGDXLJDNZ-UHFFFAOYSA-N	175.195	0.674	0	40	ACAB	
Cc1noc([C@@H]2COCCN2)n1	82854323	ZQCVSRJLUDYXHJ-LURJTMIESA-N	169.184	0.039	0	40	ACAB	in-vitro
O=C1CO[C@H](c2cccs2)CN1	85210540	DJFCDWXCPJYHJJ-LURJTMIESA-N	183.232	0.936	0	40	ACAB	
C1CN2C[C@H](OCC3CC3)C[C@@H]2CN1	96511334	YMCBBSNMXOYLGZ-GHMZBOCLSA-N	196.294	0.459	0	40	ACAB	
CN(C)c1cccnc1C(=O)O	98213916	YYCWQJIHWGDBGZ-UHFFFAOYSA-N	166.180	0.846	0	40	ACAB	
O=C1N=C[C@@H](C(F)(F)F)C(=O)N1	100958146	MRXNHQUYKAKAAG-UWTATZPHSA-N	180.085	0.486	0	40	ACAB	
C[C@H](N)c1cccn2cnnc12	107315295	FEKLXONBZFVJMZ-LURJTMIESA-N	162.196	0.749	0	40	ACAB	
O[C@@H]1CC[C@H]1Nc1ncc(F)cn1	306560271	RGYJTQHIHBQVOY-RNFRBKRXSA-N	183.186	0.551	0	40	ACAB	
C[C@H]1CCCN([C@H]2CCCNC2=O)C1	334473882	LTLMJQSAFAFDAE-UWVGGRQHSA-N	196.294	0.997	0	40	ACAB	
CC/C=C/CC(=O)NCCO	409369701	FAXBIBKTGUDBRL-ONEGZZNKSA-N	157.213	0.451	0	40	ACAB	
Cc1nnc(O[C@@H]2CCNC2=O)s1	585651933	JCWGCCMFAACMEY-RXMQYKEDSA-N	199.235	0.114	0	40	ACAB	
O=C1NCCC[C@H]1Oc1cnccn1	585655124	STPMRLQJSOPVOD-SSDOTTSWSA-N	193.206	0.134	0	40	ACAB	
COC(=O)[C@@H]1COC[C@H](F)C1	953033780	KLKZQWNTWHMKSB-NTSWFWBYSA-N	162.160	0.534	0	40	ACAB	
O=C(O)[C@H](O)[C@@H](O)c1ccccc1	167496	BNOUUNAFHCJIJD-JGVFFNPUSA-N	182.175	0.166	0	40	ACAB	in-man
CSC1=NC(=O)CS1	1395240	DYKDFDSOCOSLQI-UHFFFAOYSA-N	147.224	0.979	0	40	ACAB	
COc1cccc(CC(=O)C(=O)O)c1	1560152	QRICSZPYENRNSS-UHFFFAOYSA-N	194.186	0.891	0	40	ACAB	in-vitro
COCCOC(=O)[C@@H](C)Cl	1597325	KVZAJBUDMKCSFT-RXMQYKEDSA-N	166.604	0.803	0	40	ACAB	
CCCOc1cnc(N)nc1	1670184	JCKHSOMIXYGMOX-UHFFFAOYSA-N	153.185	0.848	0	40	ACAB	
Oc1c[n+](Cc2ccccc2)no1	1682005	GUBQLELJVCXLMV-UHFFFAOYSA-O	177.183	0.716	0	40	ACAB	
CC(C)C[n+]1cc(O)on1	1687620	SSVYVOMPVDSFHC-UHFFFAOYSA-O	143.166	0.324	0	40	ACAB	
OCCO[C@@H]1CCCC[C@@H]1O	1696946	KMZBOOYQYOGGFG-JGVFFNPUSA-N	160.213	0.299	0	40	ACAB	
C=C=Cn1cnc2c(N)ncnc21	3843069	BGLVIXKCDJHLGS-UHFFFAOYSA-N	173.179	0.664	0	40	ACAB	
CC(C)(O)[C@@H]1CC[C@](C)(O)[C@@H](O)C1	5356586	KANCZQSRUGHECB-WEDXCCLWSA-N	188.267	0.669	0	40	ACAB	endogenous,in-man
CCOC(=O)C(=O)N1CCCC[C@@H]1C	6891632	GPMPVFCICKYMFK-QMMMGPOBSA-N	199.250	0.951	0	40	ACAB	
CN(C)C(=O)[C@@H](O)c1ccccc1	14502850	RAPXOLIRIJRICD-VIFPVBQESA-N	179.219	0.808	0	40	ACAB	
Nc1cc[nH]c(=O)c1Cl	14982027	NZLGHNWBBDTVDK-UHFFFAOYSA-N	144.561	0.611	0	40	ACAB	
NC(=O)Nc1cc(O)[nH]c(=S)n1	17287901	FXEVPWHVNOZFHA-UHFFFAOYSA-N	186.196	0.335	0	40	ACAB	
CCOC(=O)/C=C(\C)NC(N)=O	18056289	RVXCSDJLRCXJCN-SNAWJCMRSA-N	172.184	0.122	0	40	ACAB	
CSc1cc(=O)[nH]cn1	18178935	BTIAVKOUWHGNFD-UHFFFAOYSA-N	142.183	0.492	0	40	ACAB	
O=C(O)CCCn1ccccc1=O	19270279	RHVYHTBCDXXALJ-UHFFFAOYSA-N	181.191	0.713	0	40	ACAB	
NC[C@@H]1C[C@H]2CC[C@@H]1O2	20135927	HOGOLKHCHFSFKN-XVMARJQXSA-N	127.187	0.513	0	40	ACAB	
CCCNC(=O)N[C@@H]1CCCNC1	20256840	ZMJZAMLUWRJLAI-MRVPVSSYSA-N	185.271	0.448	0	40	ACAB	
C1CC([C@H]2CNCCN2)C1	23890653	DSHDROYIJFRITB-MRVPVSSYSA-N	140.230	0.348	0	40	ACAB	
CC(C)[C@H](N)[C@H](C)O	34195378	FIRTUOPMCHUEIX-WDSKDSINSA-N	117.192	0.351	0	40	ACAB	
C[C@H](N)[C@H]1CCCN1	34343617	KAEAOSROYJPPIZ-NTSWFWBYSA-N	114.192	0.086	0	40	ACAB	in-vitro
C[C@@H](NC(=O)CN)c1ccccn1	35695001	GEASRHSCIVTSMS-SSDOTTSWSA-N	179.223	0.218	0	40	ACAB	
CC1(C)CC(N)(C(=O)O)C1	39083188	AOQFFBYJSPNMLB-UHFFFAOYSA-N	143.186	0.589	0	40	ACAB	
C[C@@H](O)CNc1cc(Cl)ncn1	40422407	HSFSBNKLPAZCPF-RXMQYKEDSA-N	187.630	0.923	0	40	ACAB	in-vitro
COC(=O)CCC[S@@](C)=O	40960335	PUNHGAXUZKZLCR-JTQLQIEISA-N	164.226	0.318	0	40	ACAB	in-vitro
CC(=O)c1ccc(C(=O)O)nc1	43827760	FENIZGCXHPVGFG-UHFFFAOYSA-N	165.148	0.982	0	40	ACAB	
O=C1Cc2c(F)cncc2N1	44713273	YVGMRSFTRRCISC-UHFFFAOYSA-N	152.128	0.715	0	40	ACAB	
O=C(O)c1cc2n(n1)CCSC2	49582145	BJUYJGVDNAZBDZ-UHFFFAOYSA-N	184.220	0.828	0	40	ACAB	
C[C@](O)(CN)c1ccccc1F	55032585	CIMQZVBLCOCGBW-VIFPVBQESA-N	169.199	0.992	0	40	ACAB	
C[C@H]1NCCC[C@@H]1O	59751215	YAMQDSQNPDUGGS-RITPCOANSA-N	115.176	0.119	0	40	ACAB	
NC1CCN([C@H]2CCOC2)CC1	69606355	QCRWDQWDIVIQCF-VIFPVBQESA-N	170.256	0.198	0	40	ACAB	in-vitro
CC[C@@H](O)[C@H]1CCCNC1	72208970	BKPBAUVSSIWBHM-JGVFFNPUSA-N	143.230	0.757	0	40	ACAB	
CC(=O)N(C(C)C)[C@H](C)C(=O)O	77265224	PQTBHGLYALPRQC-ZCFIWIBFSA-N	173.212	0.716	0	40	ACAB	
CC(=O)N1CCC[C@H](NC(C)C)C1	79437424	MDHFVVCGPWZZRH-JTQLQIEISA-N	184.283	0.995	0	40	ACAB	
CN1CCC[C@]2(CCCN2)C1	82406927	FMORDJRXKBENEP-SECBINFHSA-N	154.257	0.834	0	40	ACAB	
O=C1C[C@@H](C(=O)O)[C@H](c2ccco2)O1	85394941	STQBFGBLEOTCHV-SVGQVSJJSA-N	196.158	0.968	0	40	ACAB	
CNC(=O)[C@H]1Cc2ccccc2CO1	96118915	JHANVJCSBVGCOI-SNVBAGLBSA-N	191.230	0.874	0	40	ACAB	
CCO[C@@H]1C[C@H]2CNCCN2C1	96249529	GYBVNHYKISYTJC-DTWKUNHWSA-N	170.256	0.069	0	40	ACAB	
OCC1(CO)C[C@@H]2CC[C@@H]1C2	100063230	RGXKKPWZFFCHNE-HTQZYQBOSA-N	156.225	0.777	0	40	ACAB	
NCC1C[C@H]2CC[C@H](C1)C2=O	100554793	SMYUJEYZSANDBB-HTQZYQBOSA-N	153.225	0.950	0	40	ACAB	
CS(=O)(=O)c1ccsc1N	100635908	FOCQZIFKSJDMDX-UHFFFAOYSA-N	177.250	0.734	0	40	ACAB	in-vitro
NC12CCC(C1)C2	104555562	LJSGYBIBMRMMTK-UHFFFAOYSA-N	97.161	0.888	0	40	ACAB	
N[C@H](Cn1ccnn1)c1ccccc1	169726493	ACIVEGORDBILCW-SNVBAGLBSA-N	188.234	0.978	0	40	ACAB	
CCCNC(=O)c1cn(C)nc1N	953015714	CSASURKMVWZWCF-UHFFFAOYSA-N	182.227	0.142	0	40	ACAB	
C[C@H]1CC(=O)Nc2nonc2N1	1424736	NWFSKEHBGXYVIR-VKHMYHEASA-N	168.156	0.212	0	40	ACAB	
CC(C)[C@@H]1[C@@H](C(N)=O)C(=O)OC1(C)C	1701147	YBXQYFMVYQQARJ-NKWVEPMBSA-N	199.250	0.696	0	40	ACAB	
C[C@@]1(CO)CCCC12OCCO2	1709992	RIJUNJAKFNPXJF-QMMMGPOBSA-N	172.224	0.912	0	40	ACAB	
CCC(=O)NCN(C)C	1717654	MEDQZZBFXFAQDO-UHFFFAOYSA-N	130.191	0.032	0	40	ACAB	
C[C@]12OCC[C@H]1CC(=O)O2	1721541	VXZDWZVYCGMRHB-CAHLUQPWSA-N	142.154	0.686	0	40	ACAB	
NCCC(F)(F)C(=O)O	2379321	IVOHCVBJBZUONM-UHFFFAOYSA-N	139.101	0.055	0	40	ACAB	
O=C(O)CCNc1ccccn1	2571278	IDWUSJOEYZAKSW-UHFFFAOYSA-N	166.180	0.968	0	40	ACAB	in-vitro
CNC(=O)C(=O)Nc1ccccc1	3072895	KTSOVCJVQFKJOK-UHFFFAOYSA-N	178.191	0.371	0	40	ACAB	
CC[C@H](O)CCC(=O)O	3650179	ABIKNKURIGPIRJ-YFKPBYRVSA-N	132.159	0.622	0	40	ACAB	
CO[P@](C)(=O)O	5432208	DWHMMGGJCLDORC-UHFFFAOYSA-N	110.049	0.448	0	40	ACAB	
CCNP(=O)(OC)OC	5853250	UYYOELZSHBWAAA-UHFFFAOYSA-N	153.118	0.997	0	40	ACAB	
CCc1nccc(=O)[nH]1	16998009	OFPWIXYGAJDWPC-UHFFFAOYSA-N	124.143	0.332	0	40	ACAB	in-vitro
Nc1nc(O)c2cc(Cl)nnc2n1	17111471	HRZVNPOAYDJXRS-UHFFFAOYSA-N	197.585	0.361	0	40	ACAB	
NC1CCN(C(=O)[C@H]2CCCO2)CC1	20267654	SXVWRZFSNJOVPH-SECBINFHSA-N	198.266	0.115	0	40	ACAB	
CN(CC(=O)O)C(=O)c1cccs1	20281764	NRJFXOJRCYPZOT-UHFFFAOYSA-N	199.231	0.905	0	40	ACAB	in-vitro
O=C(O)c1cnc2n1CCCC2	20357945	ZUICHPZYIKILCQ-UHFFFAOYSA-N	166.180	0.918	0	40	ACAB	in-vitro
OCCSc1ncccn1	20534570	ARHFPHXFTXGVGL-UHFFFAOYSA-N	156.210	0.561	0	40	ACAB	in-vitro
COCC(COC)(COC)COC	34164355	MBXZBSXAFUVONM-UHFFFAOYSA-N	192.255	0.558	0	40	ACAB	
CC[C@@H]1NCC[C@H]1O	34783556	IPDNGVSSCFCHRJ-NTSWFWBYSA-N	115.176	0.119	0	40	ACAB	
Cc1ccc(NC(=O)C(N)=O)cc1	37388234	YFXJEZQUJMISRI-UHFFFAOYSA-N	178.191	0.419	0	40	ACAB	
Cc1nc(C)c(C(N)=O)o1	39063874	IVZDOEYIBDCBQV-UHFFFAOYSA-N	140.142	0.390	0	40	ACAB	
O=C(OC1CNC1)c1ccncc1	42768291	NIIFNRIHAPJAAH-UHFFFAOYSA-N	178.191	0.210	0	40	ACAB	
O=C(OC[C@@H]1CCNC1)C1CCC1	42769298	FBXCNUQRPAUDJC-MRVPVSSYSA-N	183.251	0.939	0	40	ACAB	
Cc1c(CO)nn2c1OCCC2	45930105	BRXBOKMRCNFPAX-UHFFFAOYSA-N	168.196	0.466	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@@H](CC(=O)O)C1	54296162	KHOLKKBBHYAMQW-QMMMGPOBSA-N	197.234	0.886	0	40	ACAB	
OCC(CO)Cc1ccccc1F	58520299	LZPRUXSQVDFDJR-UHFFFAOYSA-N	184.210	0.969	0	40	ACAB	
CC[C@H]1C[C@@H](N)CCO1	59622673	UXZVPCXTWGZXHH-BQBZGAKWSA-N	129.203	0.903	0	40	ACAB	in-vitro
Cc1cc(C)nc(N2CC[C@@H](O)C2)n1	61707331	JZNYEGZKDNSKKS-SECBINFHSA-N	193.250	0.664	0	40	ACAB	
CC(C)[C@@H]1CNC(=O)N1	62152989	FFLVDROJJYOUPY-YFKPBYRVSA-N	128.175	0.324	0	40	ACAB	
COc1ccc(C(N)=O)c(Cl)n1	63110939	CFLDSFCRSIKWSG-UHFFFAOYSA-N	186.598	0.843	0	40	ACAB	
CNc1cc(C)nc([C@H]2CCNC2)n1	72187598	DPPIXEWIRDMFHZ-QMMMGPOBSA-N	192.266	0.904	0	40	ACAB	
CCC[C@H]1CN(CCNC)CCO1	72220374	OYXDUTGWQTWHAL-JTQLQIEISA-N	186.299	0.707	0	40	ACAB	
COC(=O)c1cc(C(=O)O)c[nH]1	75557338	DCLXLCVLMVUYQH-UHFFFAOYSA-N	169.136	0.500	0	40	ACAB	in-vitro
COC(=O)c1cc(OC)cc(C=O)n1	75597491	MYHNMMAOKRDCQO-UHFFFAOYSA-N	195.174	0.689	0	40	ACAB	
CCc1ncc(C(O)=S)c(N)n1	91365976	YVGSQQJHDABELZ-UHFFFAOYSA-N	183.236	0.855	0	40	ACAB	
C1CCN2C[C@H](c3nnn[nH]3)C[C@@H]2C1	95127652	PGRSRQOTFZDKNT-SFYZADRCSA-N	193.254	0.542	0	40	ACAB	
O=c1[nH]c(=S)[nH]cc1-n1cccn1	95830739	BCRAQPIEFGNZKX-UHFFFAOYSA-N	194.219	0.618	0	40	ACAB	
O=C1[C@@H]2CC3C[C@@H]1CN(C3)C2	100006856	XGZKYPXTXBKQTM-HTQZYQBOSA-N	151.209	0.527	0	40	ACAB	
C[C@@H]1CNC=C(N)S1	100259073	AVVCDPVFZLVVDU-SCSAIBSYSA-N	130.216	0.469	0	40	ACAB	
O=C1O[C@@H]2C[C@@H]3[C@@H]4C[C@H]2[C@H]1[C@@H]3C(=O)O4	104291599	NNGRQEQAWHZMPO-CUYQCCFGSA-N	194.186	0.109	0	40	ACAB	
Nc1ccc2c(c1)C(=O)NCCC2	107252357	GTNSBFKKRPRPKU-UHFFFAOYSA-N	176.219	0.945	0	40	ACAB	
CN1CC(C(C)(C)N)C1	107395892	ZDUMYRMRCXPPCF-UHFFFAOYSA-N	128.219	0.285	0	40	ACAB	
Nc1cc(F)c(O)cn1	307555739	ISFGRSLCFPNYBK-UHFFFAOYSA-N	128.106	0.509	0	40	ACAB	
CC(=O)N1CC[C@H]2NCCCC[C@@H]2C1	585263033	WCDAVJQKXGNXGJ-GHMZBOCLSA-N	196.294	0.997	0	40	ACAB	
COC(=O)c1cc(OC)cc(=O)n1C	1857788518	NTMIEOOONNCVHU-UHFFFAOYSA-N	197.190	0.181	0	40	ACAB	
C[C@@H](N)CCC(=O)O	1706201	ABSTXSZPGHDTAF-SCSAIBSYSA-N	117.148	0.198	0	40	ACAB	biogenic,in-vivo
CN1CC[C@H]2CCCCN2C(=O)C1	1717686	CCYDMFCUIVNTNW-SECBINFHSA-N	182.267	0.703	0	40	ACAB	
CCCCS(=O)(=O)CC(=O)O	4753673	BUEVTXQZLGSQGC-UHFFFAOYSA-N	180.225	0.286	0	40	ACAB	
CSc1nc(CO)c(CO)n1C	13216794	UOMQKJDFWKVMSV-UHFFFAOYSA-N	188.252	0.127	0	40	ACAB	
COc1cccc(N2CCNCC2)n1	19015154	OILYGSQXSLUZSY-UHFFFAOYSA-N	193.250	0.500	0	40	ACAB	
C[C@](N)(C(=O)O)c1ccncc1	19439305	ZOJGMZGXIWEABY-MRVPVSSYSA-N	166.180	0.340	0	40	ACAB	in-vitro
CCNCCCNCCOC	19736998	RVEWEVIZMBZHHR-UHFFFAOYSA-N	160.261	0.222	0	40	ACAB	
NCc1cccnc1-n1ccnc1	20281815	FAZBWEWOIVCTJE-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
CC(C)CNCCC(=O)O	20285106	PASDZZOUMVZKBD-UHFFFAOYSA-N	145.202	0.707	0	40	ACAB	in-vitro
CCN(CC)C(=O)c1cnn(C)c1N	20388708	KXRUGOWHDVYSTI-UHFFFAOYSA-N	196.254	0.484	0	40	ACAB	
COc1nscc1C=O	20441794	PIGINYUCUQENJI-UHFFFAOYSA-N	143.167	0.964	0	40	ACAB	in-vitro
c1cnc(C[C@H]2CNCCOC2)nc1	20445347	YBXOUTQCYHOZPP-VIFPVBQESA-N	193.250	0.255	0	40	ACAB	
Cc1cc(CN2CCNCC2)n(C)n1	22763292	YIUJFYOEEDHCMP-UHFFFAOYSA-N	194.282	0.134	0	40	ACAB	
N[C@H]1CCC[C@@H]1N1CCOCC1	23069242	FBNNRVHRAAGBMX-IUCAKERBSA-N	170.256	0.198	0	40	ACAB	
O=c1[nH]c(=O)c2cccc(Cl)c2[nH]1	26894381	AKXWCWNEEZHWFL-UHFFFAOYSA-N	196.593	0.870	0	40	ACAB	in-vitro
CCCC[C@H](N)[C@@H](C)O	34467459	NZNMGQIZVLTFIQ-RQJHMYQMSA-N	131.219	0.885	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CCN1C2	34783731	OPIOLEMLJOEWGM-RITPCOANSA-N	141.170	0.165	0	40	ACAB	
C[C@H]1CCCC[C@@]1(O)CN	35278960	RZNRQOBLTCHJRS-JGVFFNPUSA-N	143.230	0.886	0	40	ACAB	
Cc1c[nH]c([C@@H]2COCCN2)n1	39132675	FDVULODKUUAYRY-ZETCQYMHSA-N	167.212	0.379	0	40	ACAB	
Sc1nnc(C2CCNCC2)o1	40848977	VALHDAVLBCMZCU-UHFFFAOYSA-N	185.252	0.825	0	40	ACAB	in-vitro
O=C1N[C@@H]2[C@H]3CC[C@H]3C[C@@H]12	45069964	LNAQANQCWJQPIO-VWDOSNQTSA-N	137.182	0.531	0	40	ACAB	
Cc1nc(C(C)(C)N)n[nH]1	48630628	LZTMJFUDZMELMK-UHFFFAOYSA-N	140.190	0.307	0	40	ACAB	
CCCCC(=O)N1CCNC[C@@H]1C	54369745	SNHWEZAWLJLTGB-VIFPVBQESA-N	184.283	0.997	0	40	ACAB	
CC[C@@H](O)Cn1ncccc1=O	61403673	WVTIZHSMGNJLGB-SSDOTTSWSA-N	168.196	0.014	0	40	ACAB	
Cc1nccc(N2CC[C@@H](O)C2)n1	61707593	PPWZYOPDBFZNPX-MRVPVSSYSA-N	179.223	0.356	0	40	ACAB	
O=C1CC[C@H]2[C@@H](O)c3ccoc3CN12	62702356	GGYSUOHHSLYSHY-XVKPBYJWSA-N	193.202	0.818	0	40	ACAB	
CCc1cc(=O)[nH]c([C@](C)(N)CC)n1	68577537	AJPLNKHFQGVPKO-SNVBAGLBSA-N	195.266	0.916	0	40	ACAB	in-vitro
C[C@](N)(CO)c1cccs1	70453232	FUDLYGUTUCYVNS-ZETCQYMHSA-N	157.238	0.914	0	40	ACAB	
NCC1(CCO)CCOCC1	72266342	AIXNSIJOUCYAHY-UHFFFAOYSA-N	159.229	0.124	0	40	ACAB	in-vitro
Cn1nc(C2CCNCC2)cc1N	75914041	CGWDFVNDHIONNG-UHFFFAOYSA-N	180.255	0.469	0	40	ACAB	
O=C1NCC[C@H]2C=CC=C[C@H]12	77869065	LKFYWEGWCBDTTB-SFYZADRCSA-N	149.193	0.865	0	40	ACAB	
NCc1nccc2ocnc12	82408681	KNJRGWKQASGGSR-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
NCCCCn1ccnn1	82655448	FXQOTTKAHLPLGZ-UHFFFAOYSA-N	140.190	0.017	0	40	ACAB	in-vitro
CC1(C)CNC[C@H](O)C1	84249193	YSMFLVFYXUOAEC-ZCFIWIBFSA-N	129.203	0.367	0	40	ACAB	
CC[C@H]1[C@@H](C(=O)O)CC(=O)N1CC	84345914	OYCROGFBILPTDO-BQBZGAKWSA-N	185.223	0.718	0	40	ACAB	
NCc1cncn1C1CCOCC1	85197245	NKAWMQKOITVMLC-UHFFFAOYSA-N	181.239	0.693	0	40	ACAB	
CCOC(=O)C(F)(F)CNC	90505791	QQGZAZXFFVPRKU-UHFFFAOYSA-N	167.155	0.404	0	40	ACAB	
CN(C)CCNc1cccnc1CN	92721718	YWQDWVZXSYGHNL-UHFFFAOYSA-N	194.282	0.514	0	40	ACAB	
O=C1CCC(=O)C1(F)F	95933014	KDFJPHWELBEPJS-UHFFFAOYSA-N	134.081	0.554	0	40	ACAB	
N[C@H]1CCc2[nH]c(=O)ccc2C1	96260624	IGEZGNFMAXDJNB-ZETCQYMHSA-N	164.208	0.191	0	40	ACAB	
C[C@H](N)c1ccn(CCF)n1	96524114	QDLATGCIUMPMDQ-LURJTMIESA-N	157.192	0.872	0	40	ACAB	
OC[C@H]1[C@@H](O)[C@H]2C[C@H]1[C@H]1CC=C[C@H]21	100526257	IPWBXNQFVYOABB-OKDNFBLISA-N	180.247	0.798	0	40	ACAB	
N#CN1[C@H]2CC[C@H]1CC(=O)C2	102940606	ABNFNHUEWPDNCU-BQBZGAKWSA-N	150.181	0.663	0	40	ACAB	
CN(C)C[C@@]12CNC[C@H]1C2	104675168	PSMWJTKRIHUPJA-HTQZYQBOSA-N	140.230	0.158	0	40	ACAB	
C[C@@H]1C(=O)Nc2ncncc21	238392971	CJOFHORAGAOJEB-BYPYZUCNSA-N	149.153	0.532	0	40	ACAB	
c1[nH]nc2c1CC[C@H]1CNC[C@@H]21	257228048	FSCBFEFTBALJCJ-POYBYMJQSA-N	163.224	0.659	0	40	ACAB	
CC(C)n1nccc1NN	300772610	QDYUOMJZLMOQHM-UHFFFAOYSA-N	140.190	0.750	0	40	ACAB	
CCn1ncc2c1CC[C@H](C(=N)N)C2	575424767	MILKWDYRVPRVQO-ZETCQYMHSA-N	192.266	0.944	0	40	ACAB	
CC(=O)Nc1c(C)cc(C)[nH]c1=O	139535	DUEHPRMUYPWMCP-UHFFFAOYSA-N	180.207	0.950	0	40	ACAB	
c1cc(C2=NCCN2)co1	152432	OUFQQOBXUHXSPB-UHFFFAOYSA-N	136.154	0.629	0	40	ACAB	
COc1ccc2c(=O)c(=O)c2c1	367516	BEXDZXZAOSACHG-UHFFFAOYSA-N	162.144	0.444	0	40	ACAB	
C/C=C(/C(=O)NC(N)=O)C(C)C	1692729	JWLVVNRQYDFQGA-GQCTYLIASA-N	170.212	0.784	0	40	ACAB	
NC(=O)[C@@H]1CNc2ccccc2O1	2019570	HFMCIPVAQHTOPB-QMMMGPOBSA-N	178.191	0.345	0	40	ACAB	in-vitro
CCCCNC(=S)NN(C)C	3075406	NTVGLYYUNOSYGS-UHFFFAOYSA-N	175.301	0.727	0	40	ACAB	
Nc1nc2[nH]c(N)nc2c(=S)[nH]1	17289229	BJIUPQWGYKDQNO-UHFFFAOYSA-N	182.212	0.180	0	40	ACAB	
CC(C)NC(=O)CNC1CC1	19271576	GBHSAXHZPUPJQH-UHFFFAOYSA-N	156.229	0.263	0	40	ACAB	
COc1cc([C@@H](C)NN)ccc1O	19274576	ZVGZXBIDJOXPNJ-ZCFIWIBFSA-N	182.223	0.925	0	40	ACAB	
COCCC(N)=S	19398556	AYGNZQROJVNACM-UHFFFAOYSA-N	119.189	0.309	0	40	ACAB	in-vitro
CC[C@@H](C)[C@H](N)CN1CCN(C)CC1	19852479	DMLCLPBZYXTHDG-GHMZBOCLSA-N	199.342	0.607	0	40	ACAB	
O=C(O)C(=O)NCc1ccc(F)cc1	20184963	DXXSNUKDTVZDGU-UHFFFAOYSA-N	197.165	0.527	0	40	ACAB	in-vitro
O=C(NC1CC1)c1ccc(=O)[nH]c1	20299010	JPKPQPTWBTUJMB-UHFFFAOYSA-N	178.191	0.267	0	40	ACAB	
Cc1cn(C)c(C=O)n1	20443698	BAORANYZIRHLES-UHFFFAOYSA-N	124.143	0.541	0	40	ACAB	in-vitro
C[C@H](NCc1ccccn1)C(=O)O	21952673	BZOMRSCVGNZYAQ-ZETCQYMHSA-N	180.207	0.644	0	40	ACAB	in-vitro
COC(=O)c1ccc(C=O)c(OC)n1	21987820	ALLQYZZOVMXXLZ-UHFFFAOYSA-N	195.174	0.689	0	40	ACAB	
Nc1ncnc2c1COCC2	24625328	XRKGQDIIBVFKPO-UHFFFAOYSA-N	151.169	0.132	0	40	ACAB	
CNC(=O)Nc1cnsn1	33760133	PUMBMSSHODUYQZ-UHFFFAOYSA-N	158.186	0.289	0	40	ACAB	
CNc1ccc(C(=O)OC)cn1	34579929	VKMCHHXESAHQBM-UHFFFAOYSA-N	166.180	0.910	0	40	ACAB	
N[C@H](CC(=O)O)C(F)F	34621624	OLFYIMZVBDNOOK-UWTATZPHSA-N	139.101	0.054	0	40	ACAB	
CN(C)[C@H](CN)C(F)(F)F	37169493	AQLFWQJJGJBBIY-SCSAIBSYSA-N	156.151	0.438	0	40	ACAB	in-vitro
CCN(CCO)c1ccccc1CN	37899886	HZIVJRTWWUSXHN-UHFFFAOYSA-N	194.278	0.964	0	40	ACAB	
CCNC(=O)c1cnn(C)c1	39064848	YKOKWJCKDKLSHN-UHFFFAOYSA-N	153.185	0.170	0	40	ACAB	
C[C@@H]1C[C@H]1CNC(=O)[C@@H]1COCCO1	40093653	OVHVSLKZNUKIAH-VGMNWLOBSA-N	199.250	0.174	0	40	ACAB	
CC1(C)OCC2(CCNCC2)O1	43220620	NJRALFNMROOLGA-UHFFFAOYSA-N	171.240	0.892	0	40	ACAB	in-vitro
CC(C)(C)[C@H](N)CCO	44232433	JMAOWDJEWXBRGR-ZCFIWIBFSA-N	131.219	0.742	0	40	ACAB	
O[C@@H]1CCC[C@H]1OC[C@@H]1CCOC1	44238201	GXVWLACYAVWWDL-OPRDCNLKSA-N	186.251	0.953	0	40	ACAB	
CC(C)N(C)[C@H]1CCNC1	51782971	NSMOKJIWGMOVNM-QMMMGPOBSA-N	142.246	0.689	0	40	ACAB	
O[C@@H]1CNC[C@@H]1c1ccccc1	51971709	LKWOEDBCCDPEQB-NXEZZACHSA-N	163.220	0.734	0	40	ACAB	
CN[C@H]1CCCC[C@H]1S(C)(=O)=O	54930287	QSOXLKJJIZJVNM-JGVFFNPUSA-N	191.296	0.562	0	40	ACAB	in-vitro
Cc1nccc(OC[C@H]2CCCN2)n1	54937431	SKALDJSHDNRKDV-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
NCc1cnnn1-c1ccc(F)cc1	62238716	NAAQWVQYHAOPNH-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
c1cnn(-c2cncnc2)c1	68591499	CVBQUPDAGIPUBD-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	
CN[C@H]1CCO[C@@H](C)C1	70621728	JNMHEVIOUPMXST-BQBZGAKWSA-N	129.203	0.773	0	40	ACAB	
CC(C)[C@@H](N)[C@@]1(O)CCOC1	74341998	TVHKYDKRDQAZAT-HTQZYQBOSA-N	159.229	0.121	0	40	ACAB	
CC(C)Cn1nnc2c1CCNC2	85004580	WCAYLHUGDPCYIM-UHFFFAOYSA-N	180.255	0.580	0	40	ACAB	
C[C@H](N)[C@@H](N)[C@H](O)c1ccccc1	95832413	DOMCJUZJXSQPNU-FXBDTBDDSA-N	180.251	0.395	0	40	ACAB	
CNC(=O)CC1CCOCC1	96029628	LVBNJEVLRPPQRV-UHFFFAOYSA-N	157.213	0.549	0	40	ACAB	
OC[C@H]1C[C@@H]1CN1CCCC1	96509338	WPYBEZMKMDTWEN-RKDXNWHRSA-N	155.241	0.711	0	40	ACAB	
FCC1(F)CNC1	97758349	KBGBGVPRIMCNDI-UHFFFAOYSA-N	107.103	0.267	0	40	ACAB	
O=C(OCCO)[C@@H]1C[C@H]2C=C[C@H]1C2	100397135	PHSXOZKMZYKHLY-XHNCKOQMSA-N	182.219	0.734	0	40	ACAB	
OCCOCCN[C@H]1C[C@H]2CC[C@H]1C2	100533741	CKSLRMYFXJVCKG-DCAQKATOSA-N	199.294	0.774	0	40	ACAB	
N[C@@H]1C[C@@H]2[C@H]3CC[C@H]2[C@H]1C3=O	102970669	HUAAGURWVZVVBH-JAJWTYFOSA-N	151.209	0.559	0	40	ACAB	
OC[C@@H]1[C@@H]2CCCO[C@@H]12	103705196	HPEMQBFOENIWMH-RRKCRQDMSA-N	128.171	0.404	0	40	ACAB	
O=C1C2[C@H]3C4C5[C@@H]2[C@@H]5C1[C@H]43	104289204	FDUXMPPITMPOKI-QOKRITCOSA-N	132.162	0.553	0	40	ACAB	
NCCC1(F)CCOCC1	221149413	AFODNEUYXNJHIL-UHFFFAOYSA-N	147.193	0.854	0	40	ACAB	
COCCn1cc([C@@H]2CCCN2)cn1	225775280	FBLJHXORRBBUOZ-JTQLQIEISA-N	195.266	0.954	0	40	ACAB	
COC(=O)C(=O)C1CCSCC1	238854473	NXCCTEDQPBUXDN-UHFFFAOYSA-N	188.248	0.872	0	40	ACAB	in-vitro
CNC12CC(C(C)(C)O)(C1)C2	953031815	QKAHGQVQCFZHJI-UHFFFAOYSA-N	155.241	0.899	0	40	ACAB	
CC(C)(C)[C](N)C(=O)O	1560410661	BXUFZBPTMKHCJM-UHFFFAOYSA-N	130.167	0.608	0	40	ACAB	
N[C@H]([C](O)C(=O)O)c1ccccc1	1560410864	SLXICLYYFCWHRV-ZETCQYMHSA-N	180.183	0.675	0	40	ACAB	
Cc1csc2nc(N)nn12	148116	CQMXVRSRZTVQPU-UHFFFAOYSA-N	154.198	0.681	0	40	ACAB	
c1nc(-c2ncon2)no1	1052715	LXFAFFAPEPREEK-UHFFFAOYSA-N	138.086	0.120	0	40	ACAB	
OC[C@H]1CCCC[C@H]1O	1436122	OHWMJHMSUDKMGL-RNFRBKRXSA-N	130.187	0.530	0	40	ACAB	in-vitro
CCc1c(N)nc(N)nc1Cl	1681575	UCDQDJHCMHTYQI-UHFFFAOYSA-N	172.619	0.857	0	40	ACAB	
CC(C)[C@@H]1[C@H](C(N)=O)C(=O)OC1(C)C	1701149	YBXQYFMVYQQARJ-RNFRBKRXSA-N	199.250	0.696	0	40	ACAB	
CC(=O)OCc1ccc[n+]([O-])c1	1719817	FTHVEGMSKZHCRL-UHFFFAOYSA-N	167.164	0.383	0	40	ACAB	
COC(=O)c1c(O)cncc1C(=O)O	2524987	KIMCKQKZVLZPLS-UHFFFAOYSA-N	197.146	0.272	0	40	ACAB	
CNS(=O)(=O)c1c(C)noc1C	4206989	PBAHROBCZQANJL-UHFFFAOYSA-N	190.224	0.200	0	40	ACAB	in-vitro
Cn1nccc1-c1cc(C(=O)O)[nH]n1	4243874	LARWTKDBGWFTOB-UHFFFAOYSA-N	192.178	0.508	0	40	ACAB	in-vitro
COc1ccn([C@@H]2CCCO2)c(=O)n1	4946627	BRDWXTRXKRHTSJ-QMMMGPOBSA-N	196.206	0.561	0	40	ACAB	
OC[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO	13410243	IGHHPVIMEQGKNE-KZVJFYERSA-N	154.209	0.409	0	40	ACAB	
N[C@H]1CCn2nccc2C1	18558510	JJNXSQRHVCZLAK-LURJTMIESA-N	137.186	0.157	0	40	ACAB	in-vitro
CCOC(=O)NCCCC(=O)O	19394828	OZJDUFODPCKINY-UHFFFAOYSA-N	175.184	0.597	0	40	ACAB	
CCCCNC(=O)[C@H]1CCCNC1	19412928	YXJXOPXCTGLNEU-VIFPVBQESA-N	184.283	0.902	0	40	ACAB	in-vitro
C=C/C=C\C(=O)OC	31302444	LJDLNNZTQJVBNJ-PLNGDYQASA-N	112.128	0.902	0	40	ACAB	
CC(=O)O[C@@H](C)n1cncn1	35923534	RWVAMJREFKTNFH-YFKPBYRVSA-N	155.157	0.360	0	40	ACAB	
O[C@@H]1CCCC[C@@H]1N1CCCNCC1	37690842	IODFEYPMPBBGFJ-WDEREUQCSA-N	198.310	0.585	0	40	ACAB	
CN[C@H](C)CN(C)C(C)=O	39079326	JEOOZIIBAOUYSH-ZCFIWIBFSA-N	144.218	0.073	0	40	ACAB	
CCN1CC[C@@H](CCN)C1	42784370	VIMROESUSPPGCT-MRVPVSSYSA-N	142.246	0.677	0	40	ACAB	
O=c1cc(C2CCC2)nc(CO)[nH]1	62701331	WUJBWYBFODHRTE-UHFFFAOYSA-N	180.207	0.530	0	40	ACAB	
CC[C@@H]1NCC[C@@H]1C(=O)O	75421773	PXLUEXMNBAAHQI-WDSKDSINSA-N	143.186	0.459	0	40	ACAB	in-vitro
O=C(O)c1cccc([C@H](O)C(=O)O)c1	76163388	GWFJBWGZYJEJRS-ZETCQYMHSA-N	196.158	0.503	0	40	ACAB	
CC[C@@H](C)S(C)(=O)=O	78961906	QTKFGJSWCIAGNC-RXMQYKEDSA-N	136.216	0.830	0	40	ACAB	
CCN(CCN)C[C@H]1CCCCN1C	79406212	IZPRKLGMTMRPDT-LLVKDONJSA-N	199.342	0.751	0	40	ACAB	
OCCNCc1ccc(Cl)nn1	79422371	OUDOCJIHJPSPIV-UHFFFAOYSA-N	187.630	0.212	0	40	ACAB	
N[C@H](CCc1ccccc1O)C(=O)O	79635906	ORMODNFPWYQQHE-MRVPVSSYSA-N	195.218	0.737	0	40	ACAB	
CNCc1cccc(S(C)(=O)=O)c1	82912008	FKWPPZXDKXWAQE-UHFFFAOYSA-N	199.275	0.810	0	40	ACAB	
CN1C[C@H]2CCC(=O)C[C@@H]2C1	83268442	MVEQRJSCNVLNHY-HTQZYQBOSA-N	153.225	0.917	0	40	ACAB	
C[C@@H]1CC[C@@H](CN)C(=O)N1C	83962684	PYGYPCFSKAMTSN-RQJHMYQMSA-N	156.229	0.202	0	40	ACAB	
CN(C)C(=O)OC[C@H]1CCCCN1	86229849	GFXDYFPFDQSAMZ-MRVPVSSYSA-N	186.255	0.827	0	40	ACAB	in-vitro
C1CC1CO[C@@H]1CN[C@@H]2COC[C@@H]21	101143686	KISFEGDKZGFIJQ-IVZWLZJFSA-N	183.251	0.400	0	40	ACAB	
OCCC1[C@H]2CC[C@H]1CNC2	103537948	UONHPPLJQTYSIA-YUMQZZPRSA-N	155.241	0.614	0	40	ACAB	
c1cnc(CC2CNC2)nc1	104701730	UTALBSXROBFNSI-UHFFFAOYSA-N	149.197	0.239	0	40	ACAB	
CC(C)(C(=O)O)[C@@H]1CN2CCN1CC2	115118876	QHPJFOSTDOSJQP-QMMMGPOBSA-N	198.266	0.097	0	40	ACAB	
COC(=O)c1ccc(C(N)=O)cc1C	205303503	ZGFRZRVNACLIQI-UHFFFAOYSA-N	193.202	0.881	0	40	ACAB	
C[C@@H]1C[C@](C)(CO)C[C@@H]1O	217890144	KABUWTLLELAVLS-CSMHCCOUSA-N	144.214	0.776	0	40	ACAB	
N[C@H]1C/C(=C\F)C[C@H]1C(=O)O	228904923	LDLRKFDRJNCENP-KJGOGWGYSA-N	159.160	0.662	0	40	ACAB	
OC[C@H]1[C@H]2CC[C@H]1[C@H](O)C2	242614832	PJHFJPQXWVYPRM-FKSUSPILSA-N	142.198	0.386	0	40	ACAB	
Cn1cc(C(=O)OCC2CC2)nn1	379365784	PVUFRZFSNRDRMG-UHFFFAOYSA-N	181.195	0.382	0	40	ACAB	
N[C@H]1CCC(F)(F)C[C@H]1O	710010551	DSGREFWTLMOQGZ-CRCLSJGQSA-N	151.156	0.494	0	40	ACAB	
O=C(O)C[C@H](C(=O)O)[C@H]1CCCO1	35482	YPTJQLHSRLXMCY-NTSWFWBYSA-N	188.179	0.341	0	40	ACAB	
C[C@@H](N)[C@@H](O)c1ccc(O)cc1	154803	JAYBQRKXEFDRER-HZGVNTEJSA-N	167.208	0.773	0	40	ACAB	biogenic,world
CCOC(=O)[C@H](CC)[C@@H](C)O	1651877	TYSBSICHVQCQDL-RNFRBKRXSA-N	160.213	0.957	0	40	ACAB	
CCC[C@H]1CCC(=O)NC1=O	2581451	JFKNKVHSXORHEN-LURJTMIESA-N	155.197	0.839	0	40	ACAB	in-vitro
C[C@@H](O)C(=O)NCCc1ccccc1	3633647	ICMSTTRLGCCACL-SECBINFHSA-N	193.246	0.726	0	40	ACAB	in-vitro
NS(=O)(=O)N1CCCCCC1	3650959	GOWDFSKVUJAHJJ-UHFFFAOYSA-N	178.257	0.066	0	40	ACAB	in-vitro
C[C@H]1CN(C)C(=N)S1	4466507	VEWZXPAMIBRPDO-BYPYZUCNSA-N	130.216	0.988	0	40	ACAB	
CC1=NS(=O)(=O)NC(C)(C)C1	4946519	PYKLLNFDKBCHKB-UHFFFAOYSA-N	176.241	0.464	0	40	ACAB	
CCOC(=O)C(=O)NC(C)(C)C	5324878	LASNIDKSJAXDQN-UHFFFAOYSA-N	173.212	0.464	0	40	ACAB	
COC(=O)c1occc1C=O	8231190	WMLYEFDVFZYMCB-UHFFFAOYSA-N	154.121	0.879	0	40	ACAB	in-vitro
COc1ccc(CCO)cc1O	14488434	PPUFZEKAOXNVLU-UHFFFAOYSA-N	168.192	0.936	0	40	ACAB	
NCc1cc(C(=O)O)ccn1	14982108	QDUKOZRLAGHGOF-UHFFFAOYSA-N	152.153	0.239	0	40	ACAB	in-vitro
Cc1cnc2n1CC[C@H]2N	18727487	FSAAMNZLSKTNSW-ZCFIWIBFSA-N	137.186	0.595	0	40	ACAB	
Cc1ccc(-c2n[nH]c(N)n2)o1	20252023	RVOUCUWLVCIGJU-UHFFFAOYSA-N	164.168	0.955	0	40	ACAB	in-vitro
O=C1NCCN(c2ccccc2)C1=O	26898505	QGXIJXDWEWFSKI-UHFFFAOYSA-N	190.202	0.149	0	40	ACAB	
CCn1ccc[n+]1C	32214977	BOFPDEISADDIGX-UHFFFAOYSA-N	111.168	0.333	0	40	ACAB	
CC(C)OC(=O)CSCCO	35198981	LZHRCYYXBHXISW-UHFFFAOYSA-N	178.253	0.664	0	40	ACAB	in-vitro
CC(C)CNC1CCNCC1	38040473	QHZTXGGXZNGQPC-UHFFFAOYSA-N	156.273	0.984	0	40	ACAB	
O=c1[nH]ccnc1Cl	43536705	GRTBIIMNXROPAX-UHFFFAOYSA-N	130.534	0.423	0	40	ACAB	in-vitro
C[C@H]1CN(c2ccncc2)CCN1	52783360	RTZHIYIULRPPSJ-VIFPVBQESA-N	177.251	0.880	0	40	ACAB	
CCOC1(O)CC1	66351463	OJYAYFNIVUIJNZ-UHFFFAOYSA-N	102.133	0.505	0	40	ACAB	
CNCc1nc([C@@H](C)OC)no1	72266613	RWVLOKYUUAAUOH-RXMQYKEDSA-N	171.200	0.496	0	40	ACAB	in-vitro
NC[C@H](CC(=O)O)C1CC1	78724766	GMMGKUPDAMGCEW-LURJTMIESA-N	143.186	0.446	0	40	ACAB	
Cc1nc2ccncc2[nH]c1=O	146569148	GGEXEBXTVZDTRN-UHFFFAOYSA-N	161.164	0.627	0	40	ACAB	
CCNC(=O)[C@@H]1CCCN(C)C1	199905149	NTFQBHKWVCPAQX-MRVPVSSYSA-N	170.256	0.464	0	40	ACAB	
O=C(NC1CCC1)[C@H]1CCCO1	306260325	KCWMPPPVABNPOG-MRVPVSSYSA-N	169.224	0.834	0	40	ACAB	
Cn1nc(N)cc1C(C)(C)O	584619882	SNBXGDITQUJRCV-UHFFFAOYSA-N	155.201	0.230	0	40	ACAB	
C[C@H](O)[C@H]1CCCNC1	1706731	DIIJLQSRNWMPCC-BQBZGAKWSA-N	129.203	0.367	0	40	ACAB	
ON1CN(O)[C@H]2CCCC[C@@H]21	4769673	BZIXCTPGFBKXTL-BQBZGAKWSA-N	158.201	0.651	0	40	ACAB	
CC(C)c1c(O)nc(N)[nH]c1=O	12653896	GWBXUTJCYUUSDY-UHFFFAOYSA-N	169.184	0.181	0	40	ACAB	
OC[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2	18865990	PJHFJPQXWVYPRM-XAMCCFCMSA-N	142.198	0.386	0	40	ACAB	
Cc1cccc([C@H](N)c2nnn[nH]2)c1	19729440	HDIFQKDPIUMBJH-QMMMGPOBSA-N	189.222	0.556	0	40	ACAB	
CCCNCCC(=O)NCC	19736989	AYZZIDJIAURYDC-UHFFFAOYSA-N	158.245	0.512	0	40	ACAB	
C[C@@H](N)[C@H](O)c1cccnc1	20216942	YCESFXKVLQPUBR-SVRRBLITSA-N	152.197	0.462	0	40	ACAB	
O=C1c2ccccc2[C@H](O)N1CCO	34087745	CYMORAFDRLTUIL-VIFPVBQESA-N	193.202	0.126	0	40	ACAB	
Cc1ccc2nnc(CN)n2c1	36240499	KXEMSNHNTOVJHS-UHFFFAOYSA-N	162.196	0.496	0	40	ACAB	
NC[C@H](N1CCCC1)C(F)(F)F	37169433	XBVGOULASRFDMD-LURJTMIESA-N	182.189	0.972	0	40	ACAB	
COc1cccc(CNC(=O)CN)c1	37491240	LZYWENKHBDMKTE-UHFFFAOYSA-N	194.234	0.270	0	40	ACAB	
CC(C)[C@@H]1CN(C)CCN1	56894924	AWEMTXATTGFXPG-QMMMGPOBSA-N	142.246	0.546	0	40	ACAB	in-vitro
C[C@H]1OCCNC1(C)C	57935222	OAHWEYXHLNJBRW-ZCFIWIBFSA-N	129.203	0.773	0	40	ACAB	
O=C(O)[C@H]1CNC[C@H]1C1CC1	68949886	FVSSNRDCBCSLGC-BQBZGAKWSA-N	155.197	0.317	0	40	ACAB	
NCC[C@]1(O)C(=O)Nc2ccccc21	71372470	HNUPUAJMDGUSKM-SNVBAGLBSA-N	192.218	0.175	0	40	ACAB	in-vitro
CN1CCC[C@@H](COCC(=O)O)C1	79390294	RPBCDDBMYXAZHE-MRVPVSSYSA-N	187.239	0.429	0	40	ACAB	
NCC(=O)c1cncs1	82409691	ZDJDPMQFXNCCQZ-UHFFFAOYSA-N	142.183	0.285	0	40	ACAB	
CC(C)N1CCCN[C@H](C)C1=O	84442828	LRCUEAWOVOKODD-MRVPVSSYSA-N	170.256	0.605	0	40	ACAB	
CNCc1ccc(=O)n(C)c1	85347531	BXRITIJIUGLQLS-UHFFFAOYSA-N	152.197	0.105	0	40	ACAB	
CCOC1CC(O)C1	85508504	QZQDATNTJZMTMH-UHFFFAOYSA-N	116.160	0.546	0	40	ACAB	in-vitro
Cn1nnc(C(=O)O)c1C(F)F	88611550	RMZYHRQIGZSXQM-UHFFFAOYSA-N	177.110	0.451	0	40	ACAB	in-vitro
Nc1nc(C2CC2)ncc1C(=O)O	96301137	UIBWDPBARXUJRG-UHFFFAOYSA-N	179.179	0.634	0	40	ACAB	in-vitro
CC(=O)CC1(C)OCCO1	141577138	DDQPYUKJHWPIKR-UHFFFAOYSA-N	144.170	0.729	0	40	ACAB	
CN(C)C(=O)N1C[C@H]2CC(=O)C[C@@H]2C1	148779138	GTDBSXAQZGPRFO-HTQZYQBOSA-N	196.250	0.579	0	40	ACAB	
Nc1ccnc([C@@H]2CNC(=O)C2)c1	199778862	FTSDROQWEPAIAL-LURJTMIESA-N	177.207	0.267	0	40	ACAB	
CC(=O)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1	238826420	DVYZCIWAVWIIEW-OPRDCNLKSA-N	199.250	0.459	0	40	ACAB	
C[C@@H]1CCCN([C@@H]2CCCNC2=O)C1	334473880	LTLMJQSAFAFDAE-NXEZZACHSA-N	196.294	0.997	0	40	ACAB	
N[C@H](Cc1ccccc1)C1(O)COC1	575624121	INOSOYZQWITNOK-SNVBAGLBSA-N	193.246	0.318	0	40	ACAB	
CO/C([O])=C(/C)CO	1560406072	KQVBKMLVMOUCLH-UHFFFAOYSA-N	117.124	0.287	0	40	ACAB	
CC(=O)CSc1nnc(N)s1	1061689	YUQFQYQBVYLASC-UHFFFAOYSA-N	189.265	0.801	0	40	ACAB	
CC(C)(CO)NC(=O)c1ccncc1	1470206	GVZKRJYUUHPGOM-UHFFFAOYSA-N	194.234	0.582	0	40	ACAB	
CNC(=O)c1ccccc1OC(C)=O	1605214	HMNLBQZCXMPNEW-UHFFFAOYSA-N	193.202	0.972	0	40	ACAB	
CC[C@H](C)NC[C@H](C)O	1716815	XTYWGSDRLPZAQF-BQBZGAKWSA-N	131.219	0.755	0	40	ACAB	
CCc1noc([C@H]2CN=CNC2)n1	3989688	IPKFWLRXFSUTDZ-UHFFFAOYSA-N	180.211	0.347	0	40	ACAB	investigational
N[C@@H]1CCCCC[C@@H]1CO	4202838	VMTDISKAQUTKLX-HTQZYQBOSA-N	143.230	0.886	0	40	ACAB	in-vitro
O=C1OCC/C1=C1\CCCO1	5064272	MWJVQZAHRZBCMH-SREVYHEPSA-N	154.165	0.998	0	40	ACAB	
OCCSCOCSCCO	5113813	QGECTPPOVMJXOX-UHFFFAOYSA-N	198.309	0.369	0	40	ACAB	
Cc1n[nH]c2c1NC(=O)OCC2	5462682	KMBUBFZYSQSCDL-UHFFFAOYSA-N	167.168	0.823	0	40	ACAB	
CNC(=O)Nc1ccncc1	11535877	ONMJSOWGSDMZBC-UHFFFAOYSA-N	151.169	0.833	0	40	ACAB	
Cc1cccc2[nH]c(=O)[nH]c(=O)c12	11919442	OVLVVBLYTQYCCS-UHFFFAOYSA-N	176.175	0.525	0	40	ACAB	
O[C@H]1CC[C@@H](O)[C@@H]2CC[C@H]1S2	12416882	GCJMTGFOVFQVGL-SOSBWXJGSA-N	174.265	0.766	0	40	ACAB	
Cn1cc(-c2cnn(C)c2)cn1	16046836	ARFBJVUXDWVWRE-UHFFFAOYSA-N	162.196	0.821	0	40	ACAB	
CCN1CN(CC)CN(CC)C1	19318962	XYRTVIAPRQLSOW-UHFFFAOYSA-N	171.288	0.838	0	40	ACAB	
CC(C)COC(=O)c1ccc(O)nn1	20468706	OIAYUDUCMPAPOM-UHFFFAOYSA-N	196.206	0.995	0	40	ACAB	
C1C[C@H](C2CCOCC2)N1	23890838	AMPUGGWUCBJQPX-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	
COC(=O)C1C[C@@H]2CC[C@H](C1)C2O	26441701	GMWFENFCQKGHRZ-QPIHLSAKSA-N	184.235	0.957	0	40	ACAB	
CN(C)[C@@H](CN)c1ccc(O)cc1	26443255	WSHCWAXSWLGCMW-JTQLQIEISA-N	180.251	0.954	0	40	ACAB	
N=C(N)c1ccc[nH]1	34121751	FSUPKDUNLKQBCN-UHFFFAOYSA-N	109.132	0.299	0	40	ACAB	
C[C@@H]1C[C@H](N2CCC(O)CC2)C(=O)O1	58357757	QFBNLRITOPCPCA-APPZFPTMSA-N	199.250	0.147	0	40	ACAB	
COc1cc(OC)c(N)cn1	71624466	WYPPFWXTKDBNSZ-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	in-vitro
Cc1nn(C)c(CN2CCCC2)c1N	72220848	VBQIMCANDZQNGO-UHFFFAOYSA-N	194.282	0.907	0	40	ACAB	
CN1CCC[C@@H](N(CCN)C2CC2)C1	79406357	CBJAIDZZILBYMO-LLVKDONJSA-N	197.326	0.504	0	40	ACAB	
CCCNC(=O)[C@@H]1CCCN(C)C1	82298518	SPTPLNFXDUQIID-SECBINFHSA-N	184.283	0.854	0	40	ACAB	
CN1C[C@@H](N)[C@H](c2cccnc2)C1	82398118	JDLPZGOARPNJMP-VHSXEESVSA-N	177.251	0.438	0	40	ACAB	
N[C@H]1CCC[C@H](C(=O)O)CC1	83269066	SJWKSOCGIQNLPW-BQBZGAKWSA-N	157.213	0.979	0	40	ACAB	
CC(=O)Nc1cnc(N(C)C)nc1	85470447	PDEBHORBWGGQEF-UHFFFAOYSA-N	180.211	0.501	0	40	ACAB	
CO[C@@H](C)c1noc([C@H](C)N)n1	86573902	MBGLYKNVQICAKL-WHFBIAKZSA-N	171.200	0.797	0	40	ACAB	
Cn1nc(C(N)=O)c2ccccc21	95348295	PVROETJHCUDAFG-UHFFFAOYSA-N	175.191	0.672	0	40	ACAB	in-vitro
Cc1cc(F)cnc1NN	95830499	HMTJVMXJVSCPMW-UHFFFAOYSA-N	141.149	0.815	0	40	ACAB	
COC(=O)[C@@H]1NC[C@H]2CCC[C@@H]21	96034552	WOWYWKFLNLXEHU-GJMOJQLCSA-N	169.224	0.548	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@@H]1CO	96532638	UWOQHJOWIRJPKS-BWZBUEFSSA-N	192.280	0.438	0	40	ACAB	
CC1(CCCCN)OCCO1	98095531	ZCUJMFCFOODBGV-UHFFFAOYSA-N	159.229	0.878	0	40	ACAB	in-vitro
O=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@@H]12	100009961	RUQZYIRKVNGHEL-JCFLJZJNSA-N	189.214	0.327	0	40	ACAB	
NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	100105200	ZTUUVDYQBLRAAC-ACZMJKKPSA-N	137.182	0.684	0	40	ACAB	in-vitro
OC[C@@H]1C[C@H]2C=C[C@H]1O2	100526759	FUCCKJSLKAHDNQ-RRKCRQDMSA-N	126.155	0.322	0	40	ACAB	
CC[C@@H]1CNCCN1C[C@H](C)O	101514100	VTDXGKKJBHENSM-DTWKUNHWSA-N	172.272	0.051	0	40	ACAB	in-vitro
CCOC(=O)C[C@H]1C[C@@H](O)C1	103538181	AVEZUPSKZQQURH-LJGSYFOKSA-N	158.197	0.711	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	215965299	XHNOTHJTHRGVSI-XVMARJQXSA-N	168.192	0.775	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]1[C@@H]1CCOC1	216173926	YTNWEHOROMVJNB-FSDSQADBSA-N	156.181	0.744	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@]1(C)CC[C@@H]2O	225797446	GLLBKCIHHHKWOP-UTLUCORTSA-N	183.251	0.768	0	40	ACAB	
c1c(C2CC2)nnn1[C@@H]1CCNC1	231565327	CDMVQRUGJHHERZ-MRVPVSSYSA-N	178.239	0.690	0	40	ACAB	
CN1C(=O)[C@H](N)C12CCCC2	256054037	USFBBYAMONKKSS-LURJTMIESA-N	154.213	0.099	0	40	ACAB	
CC[C@@]1(C)CC12C(=O)NC(=O)NC2=O	256054557	WUBFJNCBEOHRPB-QMMMGPOBSA-N	196.206	0.159	0	40	ACAB	
Cc1cc(CN(C)[C@H]2CC[C@H]2O)no1	585298425	VLORLUUPMFCULS-VHSXEESVSA-N	196.250	0.938	0	40	ACAB	
OC[C@H]1[C@@H]2C[C@@H]3NC[C@H]1[C@H]3C2	950757480	IVYPWVYKYLTMGJ-BGKGJTHRSA-N	153.225	0.223	0	40	ACAB	
CC(=O)Nc1ccc(N)cc1N	393865	XLXOPVQPBPLVHP-UHFFFAOYSA-N	165.196	0.809	0	40	ACAB	in-vitro
O=C(O)/C=C/C(=O)Nc1nncs1	1504414	MNUAOWSWXIGCNE-OWOJBTEDSA-N	199.191	0.117	0	40	ACAB	
CCOCC(=O)Nc1cc(C)on1	2734734	YDZNRIGRPYLPCZ-UHFFFAOYSA-N	184.195	0.958	0	40	ACAB	
COc1ccc(NCCC(N)=O)cc1	3889002	ZWNAUQAHUDFIHE-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	
Cn1ncc2c(NO)ncnc21	4038440	SYXCCEBHPKLNCU-UHFFFAOYSA-N	165.156	0.164	0	40	ACAB	
COC(=O)/C=C/[C@@H]1COC(C)(C)O1	4533461	VXZZSPHSNBVYHV-SMMXGFFBSA-N	186.207	0.867	0	40	ACAB	
C[C@@H](O)C[C@H](O)C[C@@H]1CCCO1	4683448	UMLZIRVYKWDEPM-VGMNWLOBSA-N	174.240	0.687	0	40	ACAB	
NC(=O)CCNCc1cccs1	19736844	LEEWFQPRAUBGBN-UHFFFAOYSA-N	184.264	0.713	0	40	ACAB	
COCc1cc(C)nc(NN)n1	22126865	WZQGXEFCILUQOO-UHFFFAOYSA-N	168.200	0.217	0	40	ACAB	
O=Cc1c[nH]c(C(=O)O)c1	26441410	IGQGTSFYIOGZRK-UHFFFAOYSA-N	139.110	0.525	0	40	ACAB	in-vitro
O=C(O)CC1=NC(=O)CS1	33404314	VTAIZGFFPYGZBC-UHFFFAOYSA-N	159.166	0.133	0	40	ACAB	
OC1COc2ccccc2OC1	34184445	QETZKHPIZAYADG-UHFFFAOYSA-N	166.176	0.819	0	40	ACAB	
CCOC(=O)c1nc(CC)oc1N	34593296	SBLSFVDVLXXQSQ-UHFFFAOYSA-N	184.195	0.996	0	40	ACAB	
c1c[nH]c(CN2CCNCC2)c1	35923557	PSYYAZQIHPXSMS-UHFFFAOYSA-N	165.240	0.420	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@H](C)NC1=O	37625942	RNRSXLUVEWILOK-NKWVEPMBSA-N	185.223	0.464	0	40	ACAB	
COc1cccc(N)c1CO	39089246	RSSICPKUBLFYGE-UHFFFAOYSA-N	153.181	0.770	0	40	ACAB	
Nc1ncnc(C(F)(F)F)c1N	40538021	YAXKIFNIFDLLLI-UHFFFAOYSA-N	178.117	0.660	0	40	ACAB	
CCN1C[C@H]2NCCC[C@@H]2C1	42684320	FZQMPENIEFPXAB-RKDXNWHRSA-N	154.257	0.690	0	40	ACAB	
COC(=O)[C@H](N)Cn1nc(C)cc1C	45433533	JAMBHJDNRBBRNU-MRVPVSSYSA-N	197.238	0.000	0	40	ACAB	
CCOC(=O)c1[nH]nc(O)c1CC	45930159	UEQIZZRWYYDBCX-UHFFFAOYSA-N	184.195	0.854	0	40	ACAB	
CCN1C[C@@H]2C[C@H](C1)C2=O	47845152	DPOXVLYGMKIJAJ-KNVOCYPGSA-N	139.198	0.527	0	40	ACAB	in-vitro
O=C(O)c1c[nH]c(C2CC2)n1	51170605	BCXIWDIIDZVWJO-UHFFFAOYSA-N	152.153	0.985	0	40	ACAB	in-vitro
CC[C@H](O[C@H]1CCCNC1)C(N)=O	61677800	QYVSSNGUVWMBNT-YUMQZZPRSA-N	186.255	0.019	0	40	ACAB	
CC(C)c1cc(=O)[nH]c(CO)n1	62701766	IGVIIUHTFPBSJO-UHFFFAOYSA-N	168.196	0.386	0	40	ACAB	
COCCN[C@@H]1CCOC1	70962386	ZIJGMQSKZSFBRT-SSDOTTSWSA-N	145.202	0.011	0	40	ACAB	in-vitro
NC(=O)[C@@H]1CCCCC[C@@H]1N	74941838	HZCQRNAKHGZSIY-RQJHMYQMSA-N	156.229	0.379	0	40	ACAB	in-vitro
COC(=O)C1CCC(O)(CN)CC1	82238050	QTUWTQFAYWPGML-UHFFFAOYSA-N	187.239	0.039	0	40	ACAB	
CC1(C)OC[C@@H]1O	83428623	IFBHFJLYXAGPBL-BYPYZUCNSA-N	102.133	0.156	0	40	ACAB	
CC(C)[C@@H]1CC[C@@H](C(=O)O)C(=O)N1	83965342	QXFGYIHWNBEEGG-RQJHMYQMSA-N	185.223	0.622	0	40	ACAB	
Cc1ccc(F)c(C2(O)CNC2)c1	84351543	POZOVBLUEFZORZ-UHFFFAOYSA-N	181.210	0.925	0	40	ACAB	
CN1C[C@@H](CC(=O)O)CCC1=O	84443144	ZMYRTVGZYPZWMQ-ZCFIWIBFSA-N	171.196	0.330	0	40	ACAB	
CC(C)N1CCC(=O)CC1=O	86475911	HVCLLHRRMYASIH-UHFFFAOYSA-N	155.197	0.586	0	40	ACAB	
C[C@H](O)[C@@H](C)N1CCC(CO)CC1	87137339	RUWDWAAZKKWFJH-BDAKNGLRSA-N	187.283	0.460	0	40	ACAB	
CC(C)c1nc(O)c(O)c(C(=O)O)n1	95635255	HUPZUOCILSQWLB-UHFFFAOYSA-N	198.178	0.709	0	40	ACAB	in-vitro
COC1(OC)CCOC[C@@]1(C)O	98202404	GZBCRRRONHLRKL-SSDOTTSWSA-N	176.212	0.147	0	40	ACAB	
CC1(C)C[C@H](O)C[C@H](N)C1	104635940	VPTMLCZYRTULJD-NKWVEPMBSA-N	143.230	0.885	0	40	ACAB	
O=C(O)C(=O)Cc1ccncc1	104677766	FYZIKWSUGIDPBN-UHFFFAOYSA-N	165.148	0.278	0	40	ACAB	
C[Si]1(C)C[C@H](N)[C@@H](O)C1	198084876	MUXVIINOXPJFMP-WDSKDSINSA-N	145.278	0.397	0	40	ACAB	
OC[C@@H]1NCCO[C@H]1c1ccccc1	206041332	GZHZUQWMNICNJP-QWRGUYRKSA-N	193.246	0.708	0	40	ACAB	
CC(C)[C@H]1CCNC(N)=N1	232741547	UMTNXBIGIUHKQX-ZCFIWIBFSA-N	141.218	0.319	0	40	ACAB	
CN1CCC(N2CCC[C@@H]2CO)CC1	213266	YOFWIWYGRJYEAY-LLVKDONJSA-N	198.310	0.537	0	40	ACAB	
O=C1C[C@@H](C(=O)O)CS1	337156	QLISCFVTVRXTSW-GSVOUGTGSA-N	146.167	0.351	0	40	ACAB	in-vitro
CCc1oc(C(=O)O)cc1CN	814652	DOYXNBDGAXGGAK-UHFFFAOYSA-N	169.180	0.999	0	40	ACAB	
C[C@@H](N)[C@@H](O)c1ccccc1O	1843801	DNGMWKBHVLBBML-HZGVNTEJSA-N	167.208	0.773	0	40	ACAB	
Cc1c(CCC(=O)O)cnn1C	2538724	OVOBLZVNLBPYGO-UHFFFAOYSA-N	168.196	0.746	0	40	ACAB	in-vitro
O=C(Nn1cnnc1)C1CCCCC1	5522137	QYXUBODTDGBNQC-UHFFFAOYSA-N	194.238	0.929	0	40	ACAB	
CN1CCC[C@@H](OCC(=O)O)C1	8216017	MAYLSTDSVPBFHK-SSDOTTSWSA-N	173.212	0.182	0	40	ACAB	
CN(C)C(=O)C1(N)CCCCC1	19484382	GBQZIWLYKBNXBX-UHFFFAOYSA-N	170.256	0.736	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1C[C@@H](C)CNC1=O	19770085	MYTPYJOXYXVLKN-RQJHMYQMSA-N	185.223	0.322	0	40	ACAB	
NCC(F)(F)C(F)F	19836500	ZHCINVLBWAIBRN-UHFFFAOYSA-N	131.072	0.846	0	40	ACAB	in-vitro
N[C@H]1COc2ccccc2[C@@H]1O	19881156	HCUMBNVFLOJFSA-CBAPKCEASA-N	165.192	0.440	0	40	ACAB	in-vitro
C[C@H]1CCc2n[nH]c(=O)cc2C1	20849588	NMCBPNYPCRRSQT-LURJTMIESA-N	164.208	0.895	0	40	ACAB	
OC[C@@H]1CC=C[C@H](O)C1	21987199	JMVASHRLICGBHU-RQJHMYQMSA-N	128.171	0.306	0	40	ACAB	in-vitro
Cc1nccn1C1CNC1	23906880	KWTBWLLIMMPKNP-UHFFFAOYSA-N	137.186	0.336	0	40	ACAB	
c1ncn(C2CCNCC2)n1	32915043	KFJYLCFNRATSPE-UHFFFAOYSA-N	152.201	0.203	0	40	ACAB	in-vitro
O=C1CN1c1ccc2c(c1)OCCO2	35310944	UOGZBXJHLPKZSD-UHFFFAOYSA-N	191.186	0.804	0	40	ACAB	
O=C1C[C@H]2CNC(=O)C[C@H]2C1	39111616	XXOBSOBETAFJCV-RITPCOANSA-N	153.181	0.102	0	40	ACAB	
CC(C)(C)NC(=N)N	39307401	CVNWTAXWQHMONY-UHFFFAOYSA-N	115.180	0.268	0	40	ACAB	
Nc1ccc(-c2n[nH]c(=O)[nH]2)cc1	41637811	PTRGALQIJCOLDX-UHFFFAOYSA-N	176.179	0.347	0	40	ACAB	in-vitro
CC[C@H](O)CCCO	59380396	QVTWBMUAJHVAIJ-LURJTMIESA-N	118.176	0.530	0	40	ACAB	
Cn1cnnc1C1(C)CCNCC1	62843471	HKQOGHGDNGWMIF-UHFFFAOYSA-N	180.255	0.456	0	40	ACAB	
c1cnc([C@@H]2CCCN2)nc1	70947350	ZSWGTTPYUUGGDI-ZETCQYMHSA-N	149.197	0.901	0	40	ACAB	
C[C@H]1CSC2=C(CNCC2)[C@H]1O	71256267	BSCBDNQTXGVUDT-RCOVLWMOSA-N	185.292	0.978	0	40	ACAB	
Cc1cc(CN)c(C)nn1	82410783	QINDCBMNRZBYFB-UHFFFAOYSA-N	137.186	0.552	0	40	ACAB	
O=C(O)c1cn(C[C@H]2CCCO2)cn1	82530988	VJXNJZAUMPVCRY-SSDOTTSWSA-N	196.206	0.760	0	40	ACAB	
CON(C)C(=O)[C@H]1CCCOC1	84638182	VCIXNRGKADOBRY-ZETCQYMHSA-N	173.212	0.433	0	40	ACAB	
COC(=O)C[C@@H](N)C1CCC1	87585529	BONKZIKOKDQSMB-SSDOTTSWSA-N	157.213	0.677	0	40	ACAB	
NC1(C(F)F)CCOCC1	87688020	GGVLUEZGBJWERZ-UHFFFAOYSA-N	151.156	0.759	0	40	ACAB	
OCC1CCC2(CCN2)CC1	90225803	NNUZBNFCBPYLBC-UHFFFAOYSA-N	155.241	0.901	0	40	ACAB	in-vitro
CS(=O)(=O)Cc1cnc(N)s1	95097907	DVRMBBVEWLAZPI-UHFFFAOYSA-N	192.265	0.270	0	40	ACAB	
CC(C)n1ncc2c(c1=O)CCNC2	95098011	QBXIHIKTKJDVMG-UHFFFAOYSA-N	193.250	0.470	0	40	ACAB	
O[C@H]1CN[C@@H](c2nc(C3CC3)no2)C1	95619022	ZRGVRQWXMJZKNN-RNFRBKRXSA-N	195.222	0.342	0	40	ACAB	
N[C@]1(C(=O)O)CC[C@H]2C[C@@H]21	100646331	AACSNIQVNXWPQK-KZLJYQGOSA-N	141.170	0.198	0	40	ACAB	
COP(=O)(C[C@@H](C)NN)OC	104561008	AQBKHEQEXUYFJI-RXMQYKEDSA-N	182.160	0.324	0	40	ACAB	
CC1(C)CSC(=O)[C@@H]1N	104645616	DOLDBSBWZGOULN-BYPYZUCNSA-N	145.227	0.613	0	40	ACAB	
C[C@H]1[C@@H]2CNC[C@@H](C2)CN1C	109325043	ZOZTXSUKLSCEGM-YIZRAAEISA-N	154.257	0.546	0	40	ACAB	
CN1CC(=O)Nc2c(Cl)ncnc21	217467102	GTGYLCJIIGSJPX-UHFFFAOYSA-N	198.613	0.518	0	40	ACAB	
O[C@@H]1CCC1(F)F	575447656	DJFLRJGNAIMTFV-GSVOUGTGSA-N	108.087	0.776	0	40	ACAB	
CC(=O)CC(C)(C)n1nnc(C)n1	52280	BVACXBPADRMSLR-UHFFFAOYSA-N	182.227	0.696	0	40	ACAB	
COC(=O)[C@H]1CCc2nnsc2C1	385857	MXICCGNTVSNIDM-YFKPBYRVSA-N	198.247	0.816	0	40	ACAB	
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	1564489	XLUAWXQORJEMBD-YUMQZZPRSA-N	196.250	0.132	0	40	ACAB	biogenic,in-vitro
CN1CCC2(CC1)OCCCO2	1581720	VIAOGXXGYMQMIW-UHFFFAOYSA-N	171.240	0.845	0	40	ACAB	
NC(=O)C[C@@H]1C=CCC1	2044101	XAXWNGSRJOPLSP-ZCFIWIBFSA-N	125.171	0.828	0	40	ACAB	
O=Cc1ccc(C(=O)O)c(O)c1	4655012	JQSSYLDZHAPSJO-UHFFFAOYSA-N	166.132	0.903	0	40	ACAB	in-vitro
CN1C(=O)[C@H]2[C@H](C1=O)[C@]1(C)CC[C@H]2O1	4759576	PUSDAQCRYSQTSB-IBNKKVAHSA-N	195.218	0.169	0	40	ACAB	
CN(CCO)C(=O)c1ccc(F)cc1	12020738	HILSJQJPBDHSJV-UHFFFAOYSA-N	197.209	0.890	0	40	ACAB	
CCCCNC[C@@H](C)O	16638890	QOBAXXQQFJJPAA-SSDOTTSWSA-N	131.219	0.757	0	40	ACAB	
CC(C)CCC(=O)N1CCNCC1	20248619	WTTMKNYUCLJJKZ-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	in-vitro
NC(=O)c1c(Cl)ncnc1Cl	21300902	QYAHLZVZKDGUAW-UHFFFAOYSA-N	192.005	0.882	0	40	ACAB	
O=C(O)CN1CCCC[C@@H]1CCO	21798212	NHJIJVVHTDGDNF-MRVPVSSYSA-N	187.239	0.308	0	40	ACAB	
CCCN(CCO)CCC[C@H](C)N	21986491	YIVNJZXMCAPLFX-JTQLQIEISA-N	188.315	0.818	0	40	ACAB	
CC(C)(C)OC(=O)[C@@H]1CCN1	22049322	KHNFEQCEQIAFES-LURJTMIESA-N	157.213	0.690	0	40	ACAB	in-vitro
CCOC(=O)C[C@H](N)C1CC1	26895759	DARPOOYXGSBFGN-ZETCQYMHSA-N	157.213	0.677	0	40	ACAB	
O=C1CCn2ccnc21	34160431	JXQCJYNMPFHDED-UHFFFAOYSA-N	122.127	0.470	0	40	ACAB	in-vitro
CCc1onc(C(=O)O)c1CO	34925278	XNPFVSMOZDWJLV-UHFFFAOYSA-N	171.152	0.428	0	40	ACAB	
O=C(O)[C@@]1(F)CCCNC1	39065954	KSIRIZKXXISPRE-ZCFIWIBFSA-N	147.149	0.163	0	40	ACAB	
OC[C@H]1CCCCN1c1cnccn1	40414873	MGZMAGBNGGVFFE-SECBINFHSA-N	193.250	0.828	0	40	ACAB	in-vitro
CN[C@@H](C)C(=O)OC(C)C	54070842	AHZBIPPXGFSEJH-LURJTMIESA-N	145.202	0.546	0	40	ACAB	in-vitro
CC(=O)CNC(C)(C)C(C)=O	54954720	TYNBZYAZJLLUKT-UHFFFAOYSA-N	157.213	0.533	0	40	ACAB	
CC(=O)Nc1ccc(N)c(N)c1	60147048	UTVPMPDZZSTVJW-UHFFFAOYSA-N	165.196	0.809	0	40	ACAB	
O[C@H]1CCCc2c[nH]nc21	68592203	VQMSYECVUXBUOI-LURJTMIESA-N	138.170	0.779	0	40	ACAB	in-vitro
Cc1[nH]c(=O)ccc1[C@@H](C)O	72224799	PJDSMJJUYCUTJM-ZCFIWIBFSA-N	153.181	0.737	0	40	ACAB	
O=CNc1cc(C(=O)O)ccc1O	72283940	OGVQNMUUNMMAMS-UHFFFAOYSA-N	181.147	0.659	0	40	ACAB	
CC(=O)N1CCO[C@@H](c2cc[nH]n2)C1	72381508	CRIIXGVTJDPPHU-SECBINFHSA-N	195.222	0.330	0	40	ACAB	
CC[C@H](N)CO[C@H](C)C(=O)O	74496182	LRZDHSWZGFNJCA-RITPCOANSA-N	161.201	0.213	0	40	ACAB	
CO[C@H]1CCCN(CC(=O)O)C1	79390453	AUOYFSPNDUPIBC-ZETCQYMHSA-N	173.212	0.182	0	40	ACAB	
O=C(O)CCn1cnc(Cl)n1	95116238	FZTWLJPHCFFRFI-UHFFFAOYSA-N	175.575	0.406	0	40	ACAB	
CNC(=O)c1ccc(O)c(C=O)c1	95712374	LEFLMSPNHURIGY-UHFFFAOYSA-N	179.175	0.564	0	40	ACAB	
CN(C)Cc1ncn2c1CNCCC2	96259210	BKSJPSVERRSLKO-UHFFFAOYSA-N	194.282	0.438	0	40	ACAB	
O=c1[nH][nH]c2c1CCCN2	100549932	JDIRDZIDLWZUIA-UHFFFAOYSA-N	139.158	0.061	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@H]2CCO[C@H]21	101275768	WWOUNQUZFPEFBG-UOWFLXDJSA-N	128.127	0.106	0	40	ACAB	in-vitro
Cc1[nH]c2ncnn2c(=O)c1C	101298735	QMNGCKXQTHOWTH-UHFFFAOYSA-N	164.168	0.034	0	40	ACAB	
COC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H](C2=O)[C@H]13	102179871	JSISJOWGBCKCEN-BIVRFLNRSA-N	166.176	0.240	0	40	ACAB	
O=C(O)Cc1ccc2ncnn2c1	107165432	WRBYRBITJJPHIB-UHFFFAOYSA-N	177.163	0.356	0	40	ACAB	
C[C@@H](CN)[C@H]1CCCC(=O)N1	107326698	IDDOPYJOMJCXQJ-NKWVEPMBSA-N	156.229	0.250	0	40	ACAB	
CCCN1C[C@@H](O)C[C@@H]1C	196932977	LFQJYJFQQOIMBU-YUMQZZPRSA-N	143.230	0.852	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](C2CC2)NC1=O	217681611	ZBJHKFNRIHGEQZ-JGVFFNPUSA-N	197.234	0.464	0	40	ACAB	
C[C@@H]1NCCC[C@@H]1C(=O)NCC1CC1	252500276	SQSUXZANRVPKRF-WPRPVWTQSA-N	196.294	0.901	0	40	ACAB	
O=c1cccnn1C[C@@H]1CCOC1	307409817	NUZYIUUAOWXOEK-QMMMGPOBSA-N	180.207	0.280	0	40	ACAB	
NP(N)(=O)c1ccccc1	1555385	SIZHJVYZJFWGHF-UHFFFAOYSA-N	156.125	0.422	0	40	ACAB	
CC1(C)C(=O)COC1=O	1577644	IIGNDGQXVATIQU-UHFFFAOYSA-N	128.127	0.139	0	40	ACAB	
C[C@@H](CCF)C(C(=O)O)C(=O)O	1714645	XYNQQZNFICHKSL-BYPYZUCNSA-N	178.159	0.768	0	40	ACAB	
N=C(N)[C@H](O)c1ccc2c(c1)OCO2	1842959	DPOREOOGDLINFI-MRVPVSSYSA-N	194.190	0.385	0	40	ACAB	in-man
CC(=O)O[C@@H](C(N)=O)c1ccccc1	2042164	FCZWNTWSYOQRRZ-SECBINFHSA-N	193.202	0.776	0	40	ACAB	
CNC(=O)C(=O)Nc1ccccc1C	3072905	SHMJPPCMMFSWNG-UHFFFAOYSA-N	192.218	0.680	0	40	ACAB	
NNC(=S)C(=O)Nc1ccccc1	4753482	LJQWFQRTEDTAFD-UHFFFAOYSA-N	195.247	0.416	0	40	ACAB	
C[C@H](O)[C@@H](C)C(=O)O	6036974	VEXDRERIMPLZLU-DMTCNVIQSA-N	118.132	0.088	0	40	ACAB	endogenous,in-man
CCCCNC(=O)CCN	11755112	KCLTWWKMEKVSQT-UHFFFAOYSA-N	144.218	0.252	0	40	ACAB	
CCCn1c(N)cc(Cl)nc1=O	11919430	VFLAHDOKXNWGQA-UHFFFAOYSA-N	187.630	0.889	0	40	ACAB	
CCCN(CCC)C(=O)[C@H](C)N	11958186	AZHUMSKXUDUMAU-QMMMGPOBSA-N	172.272	0.982	0	40	ACAB	
CCOC(=O)[C@@H]1CCC=N1	13480249	GIBYAWAMDZXFJS-LURJTMIESA-N	141.170	0.783	0	40	ACAB	
COC(=O)[C@@H](C)CC(=O)O	13511422	QEZMQNIFDRNSJZ-BYPYZUCNSA-N	146.142	0.270	0	40	ACAB	in-vitro
CC/C(C(=O)O)=C(\C)C(=O)O	15205126	HVZKWAQLXHTHSG-PLNGDYQASA-N	158.153	0.882	0	40	ACAB	in-vitro
CN(C)CCNCc1cnn(C)c1	20074878	XCYKHMYQICFPPU-UHFFFAOYSA-N	182.271	0.071	0	40	ACAB	
Cn1ccc2c1CNCC2	26056788	ZUAUMVVHFYDLGK-UHFFFAOYSA-N	136.198	0.671	0	40	ACAB	in-vitro
NNc1cnnc2ccccc12	32501004	HALUISOIGGICEW-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	
NNCc1cccc(F)c1F	36888483	YNOWKXTYDMQPLR-UHFFFAOYSA-N	158.151	0.928	0	40	ACAB	
NC(=O)CSc1ccncc1	36962583	MIXYVINFZREYAN-UHFFFAOYSA-N	168.221	0.659	0	40	ACAB	
CCOC(=O)N(C)CCO	37863440	QVJUOHQGPAMHNX-UHFFFAOYSA-N	147.174	0.067	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CSCC1=O	39065840	UCUOSFKISUJSQS-GSVOUGTGSA-N	146.167	0.003	0	40	ACAB	
C[C@H](c1ccccc1)[C@H](N)C(N)=O	41085122	BUQIBZOVGKPKSN-APPZFPTMSA-N	178.235	0.603	0	40	ACAB	in-vitro
C[C@@H]1NC[C@H]1C	44257587	BMVHDBKYVGUEIX-UHNVWZDZSA-N	85.150	0.614	0	40	ACAB	
COC(=O)C12C3[C@@H]4C5C(=O)C([C@@H]1[C@H]53)[C@@H]42	45027806	OFERGRUSLLQMDR-GYKMQBORSA-N	190.198	0.096	0	40	ACAB	
CCN1CCc2nc(N)ncc2C1	49474153	WAGRITASKNDFAI-UHFFFAOYSA-N	178.239	0.437	0	40	ACAB	
C[C@@](N)(COC1CCC1)C(=O)O	50521509	XTCPKDPUHFKMGZ-MRVPVSSYSA-N	173.212	0.358	0	40	ACAB	biogenic
COC(=O)[C@H](N)C(=O)C1CCCCC1	59184607	QUCVSLWSGANQOQ-MRVPVSSYSA-N	199.250	0.636	0	40	ACAB	
C[C@@H]1NCCC[C@@H]1O	59751216	YAMQDSQNPDUGGS-WDSKDSINSA-N	115.176	0.119	0	40	ACAB	
Cc1cn2ccnc(C(=O)O)c2n1	63216728	NIDDYNXFSIUKJQ-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	in-vitro
C[C@H](C1CC1)N(C)S(C)(=O)=O	65550598	WCIMFUCWFGJBTE-ZCFIWIBFSA-N	177.269	0.676	0	40	ACAB	
O=C(O)c1nccc(Cl)n1	66327933	UURIMXSRDJGGFO-UHFFFAOYSA-N	158.544	0.828	0	40	ACAB	in-vitro
Cc1ccc([C@@H]2CNC[C@H]2C(=O)O)o1	68949913	PDYLVQVUSMVRCI-HTQZYQBOSA-N	195.218	0.976	0	40	ACAB	
O=C(O)c1cnc(-n2cccn2)cn1	70582511	JGHABWDDTUCPLW-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	in-vitro
Cc1nc(CN(C)[C@@H]2CCNC2)no1	70895488	LLJCEPUFQPXEPR-MRVPVSSYSA-N	196.254	0.172	0	40	ACAB	
O=C(O)C[C@H]1CCn2cncc2C1	74303865	GPGYWAUYOJUXIY-ZETCQYMHSA-N	180.207	0.920	0	40	ACAB	
Cc1ccsc1CNC(=O)CN	79436274	FSLJZXZORPTUPU-UHFFFAOYSA-N	184.264	0.631	0	40	ACAB	
CCNC[C@H]1CCCN1C(C)=O	79437337	NWDXQEPPYRSDTO-SECBINFHSA-N	170.256	0.607	0	40	ACAB	
CCNCc1nccnc1OC	79438457	WPCBKFUGPMQLAV-UHFFFAOYSA-N	167.212	0.595	0	40	ACAB	
NC(=O)[C@@H](N)Cc1ccccc1Cl	83144768	CFPINVJPPQRJFJ-QMMMGPOBSA-N	198.653	0.695	0	40	ACAB	
Cc1cc(F)cc(=O)[nH]1	87493239	CBKWGGPVIYDPHC-UHFFFAOYSA-N	127.118	0.822	0	40	ACAB	
CC1(C)CC[C@](N)(CO)C1	87773432	JJIYKIVMQGXIFH-MRVPVSSYSA-N	143.230	0.886	0	40	ACAB	
NC[C@@]1(CO)CC12CCC2	88117560	CWMLBSIBQJDFJN-MRVPVSSYSA-N	141.214	0.498	0	40	ACAB	
Nc1cc(C2CC2)n(CCO)n1	95094086	CGNVBGRTHITTMS-UHFFFAOYSA-N	167.212	0.335	0	40	ACAB	
Cc1cc(F)n(C)n1	95098455	YBSBUXVXUOXKOR-UHFFFAOYSA-N	114.123	0.868	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@H](O)C1	95635137	PEOQPQHZHDFVIL-RQJHMYQMSA-N	158.197	0.711	0	40	ACAB	in-vitro
CC1(C)[C@@H](O)C[C@H]1N	95883964	MLXIQOVWRZVXSV-UHNVWZDZSA-N	115.176	0.105	0	40	ACAB	in-vitro
CN1CCC[C@H](CNCC(=O)O)C1	96319954	LFSQIGFTDQTQBK-MRVPVSSYSA-N	186.255	0.002	0	40	ACAB	
OCCC1CSC1	98209856	ADYMDEHXWVSQOJ-UHFFFAOYSA-N	118.201	0.732	0	40	ACAB	in-vitro
NCc1cc(OCC2CC2)ncn1	98214048	CFLNFQFIGIYGJM-UHFFFAOYSA-N	179.223	0.724	0	40	ACAB	
O=C(O)[C@H]1[C@H]2CC[C@H]1NC2	106853352	SULXPXJOORYEFJ-JKUQZMGJSA-N	141.170	0.069	0	40	ACAB	
CN1CC[C@H](n2cc(N)cn2)C1	203678582	QQDVZDGMTMHVPZ-QMMMGPOBSA-N	166.228	0.342	0	40	ACAB	
COCCN[C@@H]1CCCC[C@H]1N	218853757	OPCOFRBPLYYDPR-RKDXNWHRSA-N	172.272	0.492	0	40	ACAB	
C[C@H]1[C@@H](N)C(=O)N1c1ccc(F)cc1	225776155	LGSDFUIBNLBCJN-IMTBSYHQSA-N	194.209	0.888	0	40	ACAB	
NC(=O)[C@@H]1CCc2oncc2C1	575425591	TYCQWPHVOABJDH-RXMQYKEDSA-N	166.180	0.265	0	40	ACAB	
CC(=O)SC[C@H](C)C(=O)O	135386	VFVHNRJEYQGRGE-BYPYZUCNSA-N	162.210	0.987	0	40	ACAB	in-vitro
O=C(O)[C@H]1CC[C@H](C(=O)O)S1	338471	VZKPHLAASBCFGX-QWWZWVQMSA-N	176.193	0.420	0	40	ACAB	
CC(=O)c1cnn(C(N)=O)c1C	1590591	RKYLIGJBIAKSTD-UHFFFAOYSA-N	167.168	0.321	0	40	ACAB	
CCCCOC(=O)[C@@H](O)CF	1627119	RBBWJRYTJUGTFY-LURJTMIESA-N	164.176	0.660	0	40	ACAB	
O=C1CCC[C@H]1O	1704116	LUTDLYPHDVQSHT-SCSAIBSYSA-N	100.117	0.100	0	40	ACAB	in-vitro
CC1(C2OCCO2)OCCO1	1717542	JCQGXDIZUJDVNB-UHFFFAOYSA-N	160.169	0.122	0	40	ACAB	
O=CNC1(CO)CCCCC1	1723233	PEDDUVBRQPECOW-UHFFFAOYSA-N	157.213	0.428	0	40	ACAB	
CCOC(=O)Cc1nc(N)cs1	4525686	DVBPDBVGYZJXAR-UHFFFAOYSA-N	186.236	0.831	0	40	ACAB	
CCCNC(=O)CCC(=O)O	4602492	NYGTWXWGPWMMJX-UHFFFAOYSA-N	159.185	0.377	0	40	ACAB	in-vitro
Cn1cccc1CNC(C)(C)CO	6883190	DSWGRFFLOVAPPG-UHFFFAOYSA-N	182.267	0.886	0	40	ACAB	
COCCCNC(=O)CCC(=O)O	8025069	UXOIXUFGPJNQNR-UHFFFAOYSA-N	189.211	0.004	0	40	ACAB	in-vitro
Cn1cc(C=O)c2ccncc2c1=O	8861672	NOBDPDVZNPZUCA-UHFFFAOYSA-N	188.186	0.746	0	40	ACAB	
Nc1nnc2ccc(Cl)nn12	9579610	FAFHEBCGWJBDNK-UHFFFAOYSA-N	169.575	0.360	0	40	ACAB	in-vitro
Nc1cc2c(cc1CO)OCCO2	20417338	NXJRKPCPLKFKLH-UHFFFAOYSA-N	181.191	0.532	0	40	ACAB	
COC(=O)CNCCn1cccc1	26422784	YJJQCJAIBNFYPZ-UHFFFAOYSA-N	182.223	0.251	0	40	ACAB	
Fc1ccc(N2CCNCC2)nc1	34131445	DTAOJTXARNSWRJ-UHFFFAOYSA-N	181.214	0.630	0	40	ACAB	in-vitro
O=C1Cc2ncc(F)cc2N1	39074171	IXVQXCSKTPIMLA-UHFFFAOYSA-N	152.128	0.715	0	40	ACAB	
Cc1nnc(CCC(=O)O)n1C	42031595	UPUSQQDRPCEUNX-UHFFFAOYSA-N	169.184	0.141	0	40	ACAB	
CN1CCC(CNCC(=O)O)CC1	44518325	JTWHZYOKFJLPBE-UHFFFAOYSA-N	186.255	0.002	0	40	ACAB	
Cc1nn(C)c(F)c1C(=O)O	66452795	HTMQNNFTTWLPIE-UHFFFAOYSA-N	158.132	0.566	0	40	ACAB	
NC[C@@H]1CNc2ccccc2[C@H]1O	68590323	QJXPXNZHNRFPCE-XCBNKYQSSA-N	178.235	0.720	0	40	ACAB	
CNC12CCN(CC1)CC2	68604109	UYTCLFIOVDWRLD-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	
O=C1C[C@H](Cc2ccncc2)C(=O)N1	70676168	NMOPMNNOMHSQAU-QMMMGPOBSA-N	190.202	0.287	0	40	ACAB	
CC(C)[C@@H](N)[C@]1(O)CCSC1	74308463	SVUJYBIHLSGBQB-SFYZADRCSA-N	175.297	0.838	0	40	ACAB	
O=Cc1cnn(CCF)c1	82162739	HCPBSFSGWBGDQW-UHFFFAOYSA-N	142.133	0.665	0	40	ACAB	
CC1CCN(C[C@H]2COCCN2)CC1	83874128	LJLPRJADAOXJCU-NSHDSACASA-N	198.310	0.707	0	40	ACAB	
CC(C)CC(=O)N1C[C@H](C)[C@@H](O)C1	95454217	HHLBJBWYXOSUMT-IUCAKERBSA-N	185.267	0.872	0	40	ACAB	
OC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1CO	100013243	YSVZGWAJIHWNQK-XSPKLOCKSA-N	156.225	0.633	0	40	ACAB	
OC12C[C@@H]3CC(C[C@H](C3)C1)N2	102200442	GDXRKFUTKCESNH-MSIFESELSA-N	153.225	0.857	0	40	ACAB	
N=C(N)c1cc(F)c(F)cc1O	107333179	LHEPGUBPDDTNGS-UHFFFAOYSA-N	172.134	0.954	0	40	ACAB	
c1nc(CN2CCOCC2)cs1	114496041	HYIGBJGIVMBABT-UHFFFAOYSA-N	184.264	0.975	0	40	ACAB	
O=C(O)[C@H]1OCCO[C@H]1c1ccco1	217698011	RSJWHDYQBVUFMU-YUMQZZPRSA-N	198.174	0.821	0	40	ACAB	
CCOCCCN[C@@H]1CCC[C@H]1N	218872732	POQYCEQAWZABRK-NXEZZACHSA-N	186.299	0.882	0	40	ACAB	
O=C(c1cc[nH]n1)N1CCC[C@@H]1CF	334305208	GGHJPUXZEVTMGX-SSDOTTSWSA-N	197.213	0.984	0	40	ACAB	
Cn1ncc(F)c1CO	1772769116	VYACBQRAHDAYFU-UHFFFAOYSA-N	130.122	0.052	0	40	ACAB	
CC[C@]1(C)SC(N)=NN1C(C)=O	366484	QGIHERZYTKZKLL-ZETCQYMHSA-N	187.268	0.938	0	40	ACAB	
CCNC(=O)OCC	404413	GZXSDYYWLZERLF-UHFFFAOYSA-N	117.148	0.752	0	40	ACAB	
Cc1cnn(-c2ccccc2)[n+]1[O-]	1581779	HWXALAPGLQBHOP-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
C=C(Cl)C(=O)O	1627212	SZTBMYHIYNGYIA-UHFFFAOYSA-N	106.508	0.824	0	40	ACAB	in-vitro
C[C@H]1CNC(C)(C)O1	1653069	XMPCGZCCOXWBKR-YFKPBYRVSA-N	115.176	0.731	0	40	ACAB	
N=C1C(=O)OC[C@H]1c1ccccc1N	4649579	XXFOWDYSGUHTLG-ZETCQYMHSA-N	190.202	0.929	0	40	ACAB	
CC(C)C[C@H]1CC(=O)N[C@H]1C(=O)O	4897375	OASLKOLMGPMORP-POYBYMJQSA-N	185.223	0.622	0	40	ACAB	
C[C@H](CO)NC(=O)c1ccc(N)cc1	8628692	CBWVIPNZKXTHCR-SSDOTTSWSA-N	194.234	0.379	0	40	ACAB	in-vitro
Cc1ccc(-n2nnnc2N)c(C)c1	8642352	NWYLSBISQURORW-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	
COC(F)F	8698363	CGZAMBNIGLUBRY-UHFFFAOYSA-N	82.049	0.855	0	40	ACAB	
N=C(N)NC1Cc2ccccc2C1	10494107	DKESMSIFJDXVCT-UHFFFAOYSA-N	175.235	0.637	0	40	ACAB	
CCCCc1cc(=O)[nH]c(=O)[nH]1	16857691	UHODQYFUUAKCLL-UHFFFAOYSA-N	168.196	0.406	0	40	ACAB	
CC(C)C[C@@H]1NCCCNC1=O	34079014	NISDQXINCGKUDS-QMMMGPOBSA-N	170.256	0.511	0	40	ACAB	in-vitro
Oc1ccc(C2(O)CCNCC2)cc1	34622384	ZIYRFSOIBBGGDC-UHFFFAOYSA-N	193.246	0.963	0	40	ACAB	
CC(C)N1CCC(O)(CN)CC1	35278916	DAMMODNJHFWQSC-UHFFFAOYSA-N	172.272	0.180	0	40	ACAB	in-vitro
Cc1n[nH]cc1CN[C@H](C)CO	36901752	RTEGGKHVTAVZQY-ZCFIWIBFSA-N	169.228	0.189	0	40	ACAB	
NC(=O)c1ccc2cn[nH]c2c1	37389419	FBGOHJNZYJSJKC-UHFFFAOYSA-N	161.164	0.662	0	40	ACAB	in-vitro
O=C1C[C@H]2C(=O)C[C@H]3C(=O)C[C@H]1C23	39277999	AIVBTFLUSREYRO-KCWPSCHHSA-N	178.187	0.370	0	40	ACAB	
CC1(C)CN(C(=O)NC2CC2)CCO1	40091427	QVUUVDPXFUALPX-UHFFFAOYSA-N	198.266	0.969	0	40	ACAB	
CCC(=O)OCC1CCNCC1	42768949	GXNQCPPPLQNANH-UHFFFAOYSA-N	171.240	0.939	0	40	ACAB	
NCc1ccc(N)c(N)c1	44248882	NIFORNFMPZNGPI-UHFFFAOYSA-N	137.186	0.310	0	40	ACAB	
Cn1c(C(=O)O)cc2c(=O)[nH]ccc21	45796073	ONTLOFDFPINYTE-UHFFFAOYSA-N	192.174	0.565	0	40	ACAB	
COC(=O)c1c[nH]c(=S)nc1N	45918788	VXKCUARJYJLDMC-UHFFFAOYSA-N	185.208	0.508	0	40	ACAB	
NCCCOc1ncccn1	51870660	AMFQYEHVISAILF-UHFFFAOYSA-N	153.185	0.204	0	40	ACAB	
CCCNC(=O)[C@H]1CCNC1	62111993	GJEVABKCBSMYEL-ZETCQYMHSA-N	156.229	0.122	0	40	ACAB	
N[C@@]1(C(=O)O)C[C@H]1c1ccco1	62713275	YCPRVMISNDOCQH-XNCJUZBTSA-N	167.164	0.549	0	40	ACAB	
C1CN[C@@H]([C@H]2CCOC2)C1	69841602	DALDPSNAIPWHRA-JGVFFNPUSA-N	141.214	0.775	0	40	ACAB	
Cc1nn2cccnc2c1C=O	71470674	IIQXEMUGZIFMOI-UHFFFAOYSA-N	161.164	0.850	0	40	ACAB	
COC[C@H]1CCCCN1CCO	79391957	DQEQELVEKSTRIF-SECBINFHSA-N	173.256	0.480	0	40	ACAB	
COc1cc(N)cnc1OC	82046904	GWUSRFFXHVNXOZ-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	in-vitro
Nc1ncn(-c2cccnc2)n1	82525498	SPGUIFLUPFTLLN-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	in-vitro
C[C@@](O)(CN)C1CCC1	82836571	XWXWGCBUWGYOKT-SSDOTTSWSA-N	129.203	0.496	0	40	ACAB	
C[C@@H](OCc1ccccc1)[C@@H](N)CO	98044055	GFXVOWGFPSJLNW-KOLCDFICSA-N	195.262	0.911	0	40	ACAB	
O=C1C[C@@H]2CCC[C@@H](C1)N2	100002220	JIYPUEZSSJAXBO-BQBZGAKWSA-N	139.198	0.860	0	40	ACAB	endogenous,in-man
CNC[C@@H]1[C@H]2CCO[C@@H]12	110748622	ADJGNVSEIUBFEB-FSDSQADBSA-N	127.187	0.241	0	40	ACAB	
C[C@@H]1CCNC[C@@H]1C(=O)NC1CC1	217679267	SIVKZNSHOZHLHS-APPZFPTMSA-N	182.267	0.511	0	40	ACAB	
N[C@@H]1C[C@@H]1S(=O)(=O)c1ccccc1	217981960	BCWOIEUIRGXSFG-BDAKNGLRSA-N	197.259	0.560	0	40	ACAB	
CC(C)N1C[C@H](CO)CCC1=O	238184130	LQPGSKQUROLYLQ-MRVPVSSYSA-N	171.240	0.626	0	40	ACAB	
COC(=O)c1c(C)nn(C)c1F	238853045	ICFQMELSCIWNGW-UHFFFAOYSA-N	172.159	0.654	0	40	ACAB	
O=C(N[C@H]1COC[C@H]1F)C1CC1	585298943	USVKONQLVCKZNW-RQJHMYQMSA-N	173.187	0.250	0	40	ACAB	
Cc1nccnc1O[C@@H]1CCNC1=O	585650533	BAKGDGULLIPAPA-SSDOTTSWSA-N	193.206	0.052	0	40	ACAB	
CSC[C@H](C)O	1682807	VHMYGROEIUZTQW-BYPYZUCNSA-N	106.190	0.730	0	40	ACAB	
CCN(CC)C(=O)c1nc[nH]n1	6593992	QYDINIGGCZMHIP-UHFFFAOYSA-N	168.200	0.287	0	40	ACAB	
Cc1cc(NCCN)nc(C)n1	8731057	JFZGYQGJLPUMDN-UHFFFAOYSA-N	166.228	0.464	0	40	ACAB	
NCCCNC(=O)c1cccc(F)c1	19516910	BMPOXPIXLUZIQQ-UHFFFAOYSA-N	196.225	0.904	0	40	ACAB	in-vitro
CCC(CC)NCC(=O)OC	19885413	IYFIBYCDLACHMV-UHFFFAOYSA-N	159.229	0.938	0	40	ACAB	
C[C@@H]1CN(C[C@@H]2CCCN2)C[C@@H](C)O1	20071726	PJIJYQDLQDIDLD-MXWKQRLJSA-N	198.310	0.848	0	40	ACAB	in-vitro
Clc1ncnc2[nH]nnc12	20358106	SHHOCMVHDWGNCE-UHFFFAOYSA-N	155.548	0.401	0	40	ACAB	
C[C@H]1C[C@@H](N)CCN1	26460150	ROCOIOKGIYJZNN-WDSKDSINSA-N	114.192	0.086	0	40	ACAB	
Cc1nnc2n1N=C(CCN)CS2	31773260	MIAGAJZOAKEUFM-UHFFFAOYSA-N	197.267	0.245	0	40	ACAB	
COc1cc(CO)cc(OC)n1	32208629	RCHWUYBCJONUSA-UHFFFAOYSA-N	169.180	0.591	0	40	ACAB	
CCNC(=O)n1ccnc1	32628661	WLNIMHJTXBDWNO-UHFFFAOYSA-N	139.158	0.461	0	40	ACAB	
C[C@H](F)CCO	34227193	YSAZHINBXCWZTE-BYPYZUCNSA-N	92.113	0.727	0	40	ACAB	
CC(=O)CSCC(=O)O	36436786	QHNOJBXNPFOXSV-UHFFFAOYSA-N	148.183	0.393	0	40	ACAB	
CNC(=O)COc1ccc(O)cc1	36896753	DJVAYQMSFWMJAN-UHFFFAOYSA-N	181.191	0.517	0	40	ACAB	in-vitro
COC(=O)[C@@]1(N)CC12CCCC2	39058745	JBDCSYPSAMOEKX-VIFPVBQESA-N	169.224	0.821	0	40	ACAB	
O=C1C[C@H]2C(=O)C[C@H]3C(=O)C[C@@H]1C32	39278001	AIVBTFLUSREYRO-KDTFCQPRSA-N	178.187	0.370	0	40	ACAB	
O[C@@H]1CNC[C@H]1Oc1ccccc1	39418233	KSSRVICONDWLSU-NXEZZACHSA-N	179.219	0.398	0	40	ACAB	
NC(=O)C1(C(=O)O)CCCC1	45795797	LYNLJRWPCQRLBT-UHFFFAOYSA-N	157.169	0.117	0	40	ACAB	
CN(C)C(=O)c1cnn2cccnc12	58380670	ZCUJGXGVNIGOHV-UHFFFAOYSA-N	190.206	0.431	0	40	ACAB	
COc1cc([C@@H](N)CO)ccc1F	72197519	MQQGYNUSVXELEJ-QMMMGPOBSA-N	185.198	0.826	0	40	ACAB	
Cc1ccc2c(c1)[C@@H](O)[C@@H](N)CN2C	84769133	WZBHDROUCHBDAS-GXSJLCMTSA-N	192.262	0.806	0	40	ACAB	
CC(C)(N)[C@H]1CCNC1	85399049	NPHAGMZXMINCCX-LURJTMIESA-N	128.219	0.333	0	40	ACAB	
CCOC(=O)/C=C1/NC(=O)CS1	96298883	GFDHQCVQEZVPRQ-UTCJRWHESA-N	187.220	0.254	0	40	ACAB	in-vitro
CO[C@H]1[C@@H](N)C12CCOCC2	96509570	VCEKTHRYBQROFG-RQJHMYQMSA-N	157.213	0.139	0	40	ACAB	
CCOC(=O)/C=C1\CCCN1	100218148	LHJWLENSDKDMPJ-VOTSOKGWSA-N	155.197	0.817	0	40	ACAB	
OC[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1CO	105250692	YSVZGWAJIHWNQK-FNCVBFRFSA-N	156.225	0.633	0	40	ACAB	
NC1=NNC(=O)[C@H]1c1ccc(F)cc1	107098105	GMQIDKWXQACRQQ-ZETCQYMHSA-N	193.181	0.311	0	40	ACAB	
Cc1cc(NN)n(C)n1	143468777	NBEGARRVBOLRNB-UHFFFAOYSA-N	126.163	0.014	0	40	ACAB	
CC1(C)N[C@H]1CC[C@]1(C)O[C@H]1CO	169804276	OFGHESPAYIRTOP-NRPADANISA-N	185.267	0.667	0	40	ACAB	
CO[C@@H]1CNCC[C@]12CCCO2	257222033	DRPKJXNVXQRNKQ-RKDXNWHRSA-N	171.240	0.544	0	40	ACAB	
O=C(NCC1CC1)[C@@H]1CCOC1	306401070	PMJTZWZMSNRJLP-MRVPVSSYSA-N	169.224	0.549	0	40	ACAB	
CC1CCN([C@@H]2CCCNC2=O)CC1	336554238	JQPLFOUYNGAGAB-SNVBAGLBSA-N	196.294	0.997	0	40	ACAB	
Fc1cccnc1OC1COC1	585655123	SRMVLQDXYIOOSQ-UHFFFAOYSA-N	169.155	0.998	0	40	ACAB	
CCNC(=O)c1nn(C(C)C)cc1N	685936746	VCDDVNISURJNIW-UHFFFAOYSA-N	196.254	0.796	0	40	ACAB	
CC(C)=CCn1ccn(C)c(=O)c1=O	1888834808	YPEVCHBFESAEIL-UHFFFAOYSA-N	194.234	0.513	0	40	ACAB	
CC(C)(C)c1cc(N)nc(N)n1	82209	VNQNQIXFWUDBDX-UHFFFAOYSA-N	166.228	0.939	0	40	ACAB	
OC[C@@H]1C[C@@H]2CCCCN2O1	1567958	XFOFPODBJSDQGB-YUMQZZPRSA-N	157.213	0.537	0	40	ACAB	
CCSCC[C@](C)(N)C(=O)O	1763744	LXAQTQYECCVELQ-ZETCQYMHSA-N	177.269	0.932	0	40	ACAB	
C[C@H]1CN(C)[C@@H](C)C[C@@H]1O	2586618	ZMPIXCGEZCZGGJ-FXQIFTODSA-N	143.230	0.707	0	40	ACAB	
CCOC(=O)C1[C@H]2CNC[C@@H]12	4203030	LLYQBDZAXNIXQC-MEKDEQNOSA-N	155.197	0.015	0	40	ACAB	
COC[C@@H](O)COC(C)(C)C	4214407	KCCPBJDUXBCOSN-SSDOTTSWSA-N	162.229	0.809	0	40	ACAB	in-man
CNc1ncnc2ncn(C)c12	4353718	ZTMPIMWCRRABKZ-UHFFFAOYSA-N	163.184	0.405	0	40	ACAB	in-vitro
CC(=O)N1CC=CCC1	4962067	FOGMZJSGTOBOIK-UHFFFAOYSA-N	125.171	0.795	0	40	ACAB	
O=C(N[C@@H]1CCCC[C@@H]1O)C1CC1	6158136	ZHUHARNVVYTXJY-BDAKNGLRSA-N	183.251	0.816	0	40	ACAB	
COc1ccc2c(c1)[C@@H](O)[C@H](N)C2	8699400	ALKVTRIGZBTZEE-NXEZZACHSA-N	179.219	0.612	0	40	ACAB	
C[C@H](N)C(=O)NCc1ccccc1F	11957420	NOLJGQIBRHILEF-ZETCQYMHSA-N	196.225	0.789	0	40	ACAB	
Cc1nc(C(C)C)[nH]c(=O)c1C(=O)O	12769731	RJZSTYHUMGUVDS-UHFFFAOYSA-N	196.206	0.900	0	40	ACAB	
CC(=O)NC(=S)NC1CCCC1	14257519	YVFZZHPXQPVUKB-UHFFFAOYSA-N	186.280	0.940	0	40	ACAB	
c1cnc([C@@H]2CCNC2)nc1	15020785	LPULOUDNRALULV-SSDOTTSWSA-N	149.197	0.554	0	40	ACAB	
Nc1nc(-c2ccoc2)n[nH]1	19398282	IEQIGPAJUVBSDC-UHFFFAOYSA-N	150.141	0.647	0	40	ACAB	in-vitro
NC(=O)CCNC1CCCC1	19736943	PPINGHWYXMRULB-UHFFFAOYSA-N	156.229	0.394	0	40	ACAB	
CC(C)NC(=O)N[C@@H]1CCCNC1	20209421	MTBPWAKLDMVDLC-MRVPVSSYSA-N	185.271	0.446	0	40	ACAB	
C[C@H](N)[C@H](O)c1cccnc1	20216943	YCESFXKVLQPUBR-XPUUQOCRSA-N	152.197	0.462	0	40	ACAB	
O=c1[nH]nc2cnc3ccccc3n12	20849621	NBXOKUUXBOFVIJ-UHFFFAOYSA-N	186.174	0.571	0	40	ACAB	
O=C(O)c1cc2n[nH]nc2s1	34129943	SFLIZGMYHSNKFL-UHFFFAOYSA-N	169.165	0.718	0	40	ACAB	
N[C@@H](C(=O)O)[C@H](O)Cc1ccccc1	34511071	CMGJFSCKGIKDJV-RKDXNWHRSA-N	195.218	0.002	0	40	ACAB	in-vitro
N[C@H](C[C@@H]1CCCCO1)C(=O)O	36231076	XHRQGKXGXSRDQV-NKWVEPMBSA-N	173.212	0.358	0	40	ACAB	in-vitro
COCCOc1ccnc(C(=O)O)c1	36896286	BUWSSTOZAPMMKX-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	
Nc1ccn(C[C@H]2CCCO2)n1	37418644	FHQGSEBZDFRYSB-SSDOTTSWSA-N	167.212	0.644	0	40	ACAB	
Nn1c(=S)[nH]c2sccc2c1=O	38951084	FCSOFUMBAJHQPS-UHFFFAOYSA-N	199.260	0.834	0	40	ACAB	
NC(=O)c1cnn2ccccc12	39065587	JVOGPCAZHXALIS-UHFFFAOYSA-N	161.164	0.433	0	40	ACAB	
C[C@](O)(C(=O)O)c1ccc(O)cc1	40733741	HXIPUYVSSGKLFF-SECBINFHSA-N	182.175	0.684	0	40	ACAB	
O=C1NC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	42750812	WKXVMLDGXPRZRY-ULAWRXDQSA-N	151.209	0.779	0	40	ACAB	
Cc1nc([C@@H](N)C(C)C)n[nH]1	48630518	DAMUUYPNNBQPAR-LURJTMIESA-N	154.217	0.769	0	40	ACAB	in-vitro
NC[C@H]1CCN(Cc2cccnc2)C1	57332494	WMKSFFWHVWVQMW-SNVBAGLBSA-N	191.278	0.862	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@@H]1C1CC1	68949890	FVSSNRDCBCSLGC-RNFRBKRXSA-N	155.197	0.317	0	40	ACAB	
NCC(=O)Oc1ccccc1C(=O)O	72210148	LSOJUGHTUZWIFW-UHFFFAOYSA-N	195.174	0.249	0	40	ACAB	
O[C@@H]1CCC[C@]12CCCNC2	76590699	QHPRMDZEDURRQQ-RKDXNWHRSA-N	155.241	0.901	0	40	ACAB	
CC[C@](C)(CN)CO	78724439	RYZLYDKGAAOFHY-ZCFIWIBFSA-N	117.192	0.354	0	40	ACAB	in-vitro
ONCc1ccco1	82828832	DUNMKILIORUVRW-UHFFFAOYSA-N	113.116	0.758	0	40	ACAB	
OC1(c2ccc(F)cc2)CNC1	83119858	BLMKGGIPWSRGMG-UHFFFAOYSA-N	167.183	0.617	0	40	ACAB	
Cc1ncccc1-c1n[nH]c(N)n1	87121576	RXLTWECVELCLFF-UHFFFAOYSA-N	175.195	0.757	0	40	ACAB	
O=C(O)[C@@H]1CCCc2nccn21	88190282	RMVNOXTYYNGKFC-LURJTMIESA-N	166.180	0.845	0	40	ACAB	in-vitro
COC(=O)N(C)c1cccnc1N	95097711	RAIXYFBKEQAJRP-UHFFFAOYSA-N	181.195	0.866	0	40	ACAB	
O[C@@H]1CCC[C@@H]1N1CC1	96526882	IBLAAEXXSHCIPZ-NKWVEPMBSA-N	127.187	0.215	0	40	ACAB	
O[C@@H]1C2C[C@@H]3C1[C@H]3C2	100074030	OZMQKGXJENMAHL-FSUQTPNVSA-N	110.156	0.633	0	40	ACAB	
N[C@@H](Cc1cccc(S)c1)C(=O)O	104497411	HTIRACJYHNKUDG-QMMMGPOBSA-N	197.259	0.930	0	40	ACAB	
CC(=O)O[C@@H]1C[C@H]2C[C@H](O)C[C@H]1N2C	203651617	AEVQETQLKSVJET-UTINFBMNSA-N	199.250	0.146	0	40	ACAB	
COC(=O)c1nc2c(s1)CCNC2	238421087	QYDYYMJQZBBJKZ-UHFFFAOYSA-N	198.247	0.575	0	40	ACAB	
CC1(C)CO[C@H]([C@@H](O)CN)C1	256052345	MYWXWOWJNFJFCE-BQBZGAKWSA-N	159.229	0.121	0	40	ACAB	
CC[C@@H](C)n1nccc1CNCCO	256054141	VBUAXBYDHBHIRN-SECBINFHSA-N	197.282	0.936	0	40	ACAB	
CC1CCN([C@H]2CCCNC2=O)CC1	336554237	JQPLFOUYNGAGAB-JTQLQIEISA-N	196.294	0.997	0	40	ACAB	
CCCn1nc(C(N)=O)cc1C(=O)O	408717887	ZPKIUOKAIKZTIZ-UHFFFAOYSA-N	197.194	0.090	0	40	ACAB	
O=C(CC1N=NN=N1)N1CCOCC1	1007462	NPNURFBLFZPGPK-UHFFFAOYSA-N	197.198	0.394	0	40	ACAB	
Cn1cccc1N1C(=O)CCC1=O	1405987	PLBDPBYVJIADRK-UHFFFAOYSA-N	178.191	0.679	0	40	ACAB	
CSCS(C)(=O)=O	1659426	MPHBIACXKTZAFW-UHFFFAOYSA-N	140.229	0.352	0	40	ACAB	
CC[C@H](C)C[C@H](N)C(=O)O	2530007	MBZXSJWDBIIBLL-WDSKDSINSA-N	145.202	0.835	0	40	ACAB	in-vitro
CCn1ncc2c(=O)[nH]c(S)nc21	2733852	CSYRPHRLMJELNI-UHFFFAOYSA-N	196.235	0.428	0	40	ACAB	
CC(C)(C)[C@@H](N)P(=O)(O)O	3304896	OZTDKZBAEQVCEE-BYPYZUCNSA-N	167.145	0.495	0	40	ACAB	
Nc1c(C=O)cc(C=O)c(N)c1N	3845552	XSLZXBKTAFPZSC-UHFFFAOYSA-N	179.179	0.058	0	40	ACAB	
CCSC1=N[C@@H](C)C(=O)CN1	5467488	ISKMHTOCPNQUMX-YFKPBYRVSA-N	172.253	0.656	0	40	ACAB	
O=C(CN1CCCCC1)NC1CC1	5624777	LDKWBCDTOUSICU-UHFFFAOYSA-N	182.267	0.751	0	40	ACAB	
CC(C)(C)C(=O)NCCC(=O)O	11891636	TYDIQYQCSVGLNJ-UHFFFAOYSA-N	173.212	0.623	0	40	ACAB	in-vitro
CCSc1nc(O)cc(O)n1	13597307	XHQPPAWVXJBMRK-UHFFFAOYSA-N	172.209	1.000	0	40	ACAB	
O=c1oc2ccccc2oc1=O	16545711	RFECNLMBVTZYCH-UHFFFAOYSA-N	164.116	0.746	0	40	ACAB	
N[C@@H]1CCc2cncn2C1	18554741	IRSOKACBCIJZAV-ZCFIWIBFSA-N	137.186	0.157	0	40	ACAB	in-vitro
N[C@@H]1C=Nc2[nH]c(=S)[nH]c2C1=O	19202003	RCFVYXOWPPGRET-UWTATZPHSA-N	182.208	0.298	0	40	ACAB	
C[C@@H](O)CCCN	19674933	VJGRDSFPHUTBBE-RXMQYKEDSA-N	103.165	0.106	0	40	ACAB	in-vitro
O=C(O)CCc1ncon1	26461158	CAGOPCPCPNWFNW-UHFFFAOYSA-N	142.114	0.087	0	40	ACAB	
N[C@@H](CC(=O)O)[C@H]1CCCOC1	26896469	GRAWQBBFVHXKLG-BQBZGAKWSA-N	173.212	0.215	0	40	ACAB	
NC(=O)c1ccc(N2CCCC2)nc1	31667181	RGTWWBHGZOOBSQ-UHFFFAOYSA-N	191.234	0.781	0	40	ACAB	
CC(C)C[C@H](N)CN	33882230	LGNSOKKCXYBTOL-LURJTMIESA-N	116.208	0.319	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)NC[C@H](F)CO	33944133	MXXNEFMIRPHICR-LURJTMIESA-N	193.218	0.842	0	40	ACAB	
Nc1ccnn1-c1ccccn1	37245389	KDAANJYILKBKSI-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
CNC[C@@H]1CCCC[C@H]1O	39235671	QJBNIGRBINVWPM-JGVFFNPUSA-N	143.230	0.757	0	40	ACAB	in-vitro
Cc1ccc2nnc(C(N)=O)nc2c1	46088587	IZRCKFOVHPYZHX-UHFFFAOYSA-N	188.190	0.432	0	40	ACAB	
N[C@H]1CCN(C(=O)C2CCCC2)C1	50228398	AWEKFLBBQMOTJB-VIFPVBQESA-N	182.267	0.736	0	40	ACAB	
CO[C@@H]1CCC[C@@H]1NCC(=O)O	50373448	SFSHWKIUVAGAGS-NKWVEPMBSA-N	173.212	0.228	0	40	ACAB	
CCNC[C@@H](C)OC	52602179	ROJOPIDHWGFMTD-ZCFIWIBFSA-N	117.192	0.631	0	40	ACAB	in-vitro
Cc1nc2ncccn2c1CC(=O)O	62520847	HQJFTLCRODXINC-UHFFFAOYSA-N	191.190	0.665	0	40	ACAB	
CNCc1nn(C)cc1Cl	72206328	LSZQICIPIOEINE-UHFFFAOYSA-N	159.620	0.793	0	40	ACAB	
N[C@@H]1CCCn2ccnc21	72206522	NOMQPDVXZMLJID-ZCFIWIBFSA-N	137.186	0.677	0	40	ACAB	
C[C@H](C(=O)O)[C@@H](C)S(C)(=O)=O	75570019	XNHVFICHJQJJBO-CRCLSJGQSA-N	180.225	0.140	0	40	ACAB	in-vitro
CN1CCC[C@H](C(=O)N2CCCC2)C1	78578432	NTCLMPAEXRMTBH-JTQLQIEISA-N	196.294	0.951	0	40	ACAB	
CN1CCC[C@H](COCC(=O)O)C1	79390293	RPBCDDBMYXAZHE-QMMMGPOBSA-N	187.239	0.429	0	40	ACAB	
CCCS(=O)(=O)[C@@H]1CCC[C@@H]1N	81941491	OTIQPHYIQNRPQC-JGVFFNPUSA-N	191.296	0.691	0	40	ACAB	
CCC(=O)N1CC[C@@H](N)[C@@H](CC)C1	82164741	HYMWTTBEDLJRDM-DTWKUNHWSA-N	184.283	0.982	0	40	ACAB	
CC(C)NC(=O)[C@@H]1CCCN[C@@H]1C	87121882	WABNQQLCSUDNQI-RKDXNWHRSA-N	184.283	0.899	0	40	ACAB	
Cn1cnc([C@@H](N)c2ccccc2)n1	95533497	WQRQJTAFWZEWJY-VIFPVBQESA-N	188.234	0.863	0	40	ACAB	
FC1(F)CO[C@]2(CCNC2)C1	104551718	WUOZAQLQEXWABO-ZCFIWIBFSA-N	163.167	0.774	0	40	ACAB	
Nc1cnc2c(n1)CCCC2	104598606	YHNCPFLTYVQDFU-UHFFFAOYSA-N	149.197	0.938	0	40	ACAB	in-vitro
CN(C)C(=O)Nc1cnsn1	108018253	CSPVIDLWYNHNQE-UHFFFAOYSA-N	172.213	0.632	0	40	ACAB	
CN1C[C@@H]2CN(C(=O)C3CC3)C[C@H]2C1	141948355	PGOFQHMNZDMFOH-NXEZZACHSA-N	194.278	0.416	0	40	ACAB	
O=C1NC(=O)[C@]2(C[C@H]3CC[C@@H]2C3)N1	143855464	WXMYOZGTBIDFEA-CCGCGBOQSA-N	180.207	0.385	0	40	ACAB	
O=C1CC[C@H]2C[C@@H]2N1	196263509	SHQSKVMZLQYOCE-WHFBIAKZSA-N	111.144	0.285	0	40	ACAB	
CC[C@H]1CC[C@H](C(=O)OC)N1	210612498	JEUBHRNABRBLNZ-NKWVEPMBSA-N	157.213	0.690	0	40	ACAB	
C[C@H](CO)C1COC1	213668771	MECVKMZWMSIIDE-RXMQYKEDSA-N	116.160	0.261	0	40	ACAB	
CCOCCCN[C@H]1CCC[C@H]1N	218872791	POQYCEQAWZABRK-ZJUUUORDSA-N	186.299	0.882	0	40	ACAB	
CCn1ncc2c1C[C@@H](CN)CC2	219562465	HFYGYJXMFKTVPO-QMMMGPOBSA-N	179.267	0.967	0	40	ACAB	
c1cnc(CN2CCOCC2)cn1	221066744	JKLJHSTZIZURSR-UHFFFAOYSA-N	179.223	0.309	0	40	ACAB	
NCC[C@H](n1ccnn1)C(F)(F)F	225806127	PQNIGXBQPRHRSE-YFKPBYRVSA-N	194.160	0.730	0	40	ACAB	
Cc1nc(C(=O)N[C@@H](C)C(=O)O)co1	226106837	QDGLLRKHLNAODW-BYPYZUCNSA-N	198.178	0.186	0	40	ACAB	
CC1(C)[C@H](N)CCC[C@H]1N	242677148	TUFBBHLEPHARON-RNFRBKRXSA-N	142.246	0.851	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2CN(CC(F)F)C[C@H]21	256052745	OMEMPOFXQWLABQ-KCQQBQQISA-N	191.177	0.514	0	40	ACAB	
NC[C@@H]1COC2(CCC2)C1	953075637	KTCYAXRENJHNGP-SSDOTTSWSA-N	141.214	0.904	0	40	ACAB	
CC1(C)CO[C@@H](C(=O)O)C1	1775954849	PXPZBSHBQOMOOA-RXMQYKEDSA-N	144.170	0.886	0	40	ACAB	
CNC(=S)NCc1cccnc1	71940	URWMUZYZVWFMIM-UHFFFAOYSA-N	181.264	0.676	0	40	ACAB	
O=C1Cc2ccccc2CC(=O)N1	177750	VAZUVSAEURIXET-UHFFFAOYSA-N	175.187	0.428	0	40	ACAB	
Cc1[nH]c(C)c2c(=O)[nH][nH]c(=O)c12	367524	HXSKFERRZBDPLK-UHFFFAOYSA-N	179.179	0.161	0	40	ACAB	
C[C@@H](O)c1cccc(C(N)=O)c1	1720873	FNBVZXZMVMBERL-ZCFIWIBFSA-N	165.192	0.839	0	40	ACAB	
NC[C@@H]1CCCC[C@@H]1O	2516847	JGKFBZBVCAWDFD-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	in-vitro
C[C@H](N)C(=O)NCc1ccncc1	11805431	DIZWEGZYRKINND-ZETCQYMHSA-N	179.223	0.045	0	40	ACAB	
CC[C@H](O)[C@@H](C)C(=O)OC	14491092	DPSANHWICFQPHY-RITPCOANSA-N	146.186	0.566	0	40	ACAB	in-vitro
C/C=C/[C@H]1OC(=O)C=C[C@@H]1O	14653067	OKDRUMBNXIYUEO-AJFYLEMGSA-N	154.165	0.405	0	40	ACAB	
Nc1nonc1N[C@@H]1CCCC(=O)C1	19973995	MGJRRSPJJXOCSY-RXMQYKEDSA-N	196.210	0.575	0	40	ACAB	
C[C@H]1CN(C(C)(C)CN)C[C@H](C)O1	22921441	OTOBTLZVXNJQAW-IUCAKERBSA-N	186.299	0.833	0	40	ACAB	in-vitro
COC(=O)[C@H]1C[C@@H](C)CC1=O	26895527	PMNNPLSKWIHMAT-RITPCOANSA-N	156.181	0.775	0	40	ACAB	
Cn1c(C=O)ccc1C=O	36455600	HMGXRGDTHQEUAO-UHFFFAOYSA-N	137.138	0.650	0	40	ACAB	
CC1CCN(C(=O)CNC2CC2)CC1	37390174	JFNNODVQQLYFIN-UHFFFAOYSA-N	196.294	0.997	0	40	ACAB	
C=CC(=O)N1CCN(C(=O)OC)CC1	38100680	QIQZUFPXYYMQOI-UHFFFAOYSA-N	198.222	0.083	0	40	ACAB	
CCOC(=O)c1coc(C=O)n1	39038474	GCCVOQPMHVWBLV-UHFFFAOYSA-N	169.136	0.664	0	40	ACAB	
Cc1cc(-c2nnc(N)s2)nn1C	40538941	BMGBRVUQEXKAJD-UHFFFAOYSA-N	195.251	0.829	0	40	ACAB	
N[C@H](CO)CC1CC1	44466528	FOLTVANRLLYQGK-LURJTMIESA-N	115.176	0.106	0	40	ACAB	in-vitro
O=C1C[C@H]2C=C[C@H]3CC(=O)C1C23	45027921	HCFCEGBTMHZQQI-XQWDCPGCSA-N	162.188	0.967	0	40	ACAB	
Cc1n[nH]c(CN2CCCC2)c1N	45921809	UAWBJDXGHLIKCY-UHFFFAOYSA-N	180.255	0.896	0	40	ACAB	
Cc1cc(N)nc(N2CCOCC2)n1	50845196	UJYHTKFDQSFBTE-UHFFFAOYSA-N	194.238	0.204	0	40	ACAB	in-vitro
C1C[C@H]([C@@H]2CCOC2)CN1	51691570	UCAOFWPBPHGGOR-JGVFFNPUSA-N	141.214	0.632	0	40	ACAB	in-vitro
CCC(=O)N1CC[C@@H](CO)C1	51883962	TVIDRJJDYPQJDD-SSDOTTSWSA-N	157.213	0.237	0	40	ACAB	
COC[C@@H](C)NC1CCC(O)CC1	53172230	MIULQZFEGXESRF-XNWIYYODSA-N	187.283	0.914	0	40	ACAB	
CCOC(=O)[C@]1(C)CCNC1	62919843	QHUUMIBNWDSADG-MRVPVSSYSA-N	157.213	0.549	0	40	ACAB	in-vitro
NC(=O)COCc1cccc(N)c1	72220904	IQMAWUPVAKSRHK-UHFFFAOYSA-N	180.207	0.271	0	40	ACAB	
Cc1cc(CN2CCC[C@@H](N)C2)n[nH]1	74245748	RNMILGZZPSQHPY-SECBINFHSA-N	194.282	0.641	0	40	ACAB	
C[C@H]1CCC[C@@H]1NN	78720766	AUXYZULIPRFUGF-WDSKDSINSA-N	114.192	0.638	0	40	ACAB	
Cc1cnc(CN(C)[C@@H]2CCNC2)o1	78878684	JOYVKSVKGVYZCF-SECBINFHSA-N	195.266	0.777	0	40	ACAB	in-vitro
CO[C@H]1CCCN(CCO)C1	79391953	ITSAIKUTLAJVEH-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	
Cc1cc(N)n2ncc(C(=O)O)c2n1	84311287	BVYJWERZTXWUFJ-UHFFFAOYSA-N	192.178	0.318	0	40	ACAB	
OCC(CO)Cc1cccs1	85395382	BNBYLEAAXUKLDU-UHFFFAOYSA-N	172.249	0.891	0	40	ACAB	
NCc1cc(C(F)(F)F)ncn1	95642168	VAIOWXTWXJZSDQ-UHFFFAOYSA-N	177.129	0.954	0	40	ACAB	
COC(=O)c1nnc2n1CCCC2	96509938	LGAVBPOTJVTEBD-UHFFFAOYSA-N	181.195	0.401	0	40	ACAB	
CCS(=O)(=O)[C@@H](C)[C@@H](O)C1CC1	96519450	ANRNLUNDBGAYRP-POYBYMJQSA-N	192.280	0.581	0	40	ACAB	
Cc1noc(C)c1CCN(C)CCN	96523721	JXEIEIRSOZUOGX-UHFFFAOYSA-N	197.282	0.724	0	40	ACAB	
CCOC(=O)[C@H]1C(=O)NC(C)=N[C@@H]1C	98086089	SPKOUTLCXCMIJO-IYSWYEEDSA-N	198.222	0.102	0	40	ACAB	
Cc1cccc(F)c1S(N)(=O)=O	135064213	NPMUFPNBUHGQOL-UHFFFAOYSA-N	189.211	0.782	0	40	ACAB	
Cc1nc([C@@H]2CNC(=O)C2)ccc1N	199781202	TZTWYTNHXCOTOM-ZETCQYMHSA-N	191.234	0.576	0	40	ACAB	
COc1nc(C(C)=O)co1	211738523	UBYNUXPUHHOJHB-UHFFFAOYSA-N	141.126	0.886	0	40	ACAB	
CC1(C)CCC[C@H](O)[C@H]1N	211786568	BKTYQZRIVJTLEP-NKWVEPMBSA-N	143.230	0.885	0	40	ACAB	
C[C@@H]1[C@@H](N)C(=O)N1c1cccc(F)c1	225776229	UOYYHBOTQBEPPH-HZGVNTEJSA-N	194.209	0.888	0	40	ACAB	
NC(=O)Cn1ccc2c1CCCC2	226086457	DKRVRXLXUUBCTJ-UHFFFAOYSA-N	178.235	0.852	0	40	ACAB	
O[C@@H]1CC[C@@H]1N1CCC1	585298913	RJWDLVZERKSWDM-NKWVEPMBSA-N	127.187	0.215	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@]1(C)OC(C)=O	1681269	BYHJWLVRFNSWOQ-IONNQARKSA-N	186.207	0.891	0	40	ACAB	
CC(C)(C)N1C(=O)CCC1=O	1687429	WYHWAHRPZQJHQS-UHFFFAOYSA-N	155.197	0.934	0	40	ACAB	
CC[C@H]1COC(=O)C1	5651183	MDQZVJSUBKPTHG-RXMQYKEDSA-N	114.144	0.960	0	40	ACAB	
Cc1nonc1O	5721361	YSWCOZLKVYMBMP-UHFFFAOYSA-N	100.077	0.084	0	40	ACAB	
NCCS(=O)(=O)c1cccs1	11896445	GLPQCELTTQZIBG-UHFFFAOYSA-N	191.277	0.481	0	40	ACAB	in-vitro
C[C@H](C(=O)O)n1ccc(C(=O)O)n1	12357883	HJPUGIHRYIHCHE-SCSAIBSYSA-N	184.151	0.227	0	40	ACAB	
CC[C@@H](O)[C@@H](C)N	13356344	JPGZDACJIPHKML-RFZPGFLSSA-N	103.165	0.105	0	40	ACAB	
CNCCOC[C@H]1CCCCO1	13519571	GBELRBNUQIOXJL-SECBINFHSA-N	173.256	0.792	0	40	ACAB	in-vitro
Cn1nc(-c2cccc(F)c2)[n+](C)n1	16939429	DSROMECBKJFTFA-UHFFFAOYSA-N	193.205	0.446	0	40	ACAB	
O[C@@H](c1ncccn1)C1CC1	17787199	GGEMQKGJSONMBR-SSDOTTSWSA-N	150.181	0.920	0	40	ACAB	in-vitro
C[C@H](CCN)n1cccn1	20313307	OAHMSQXNAIPBGB-SSDOTTSWSA-N	139.202	0.793	0	40	ACAB	
O=C(O)Cc1cocn1	20417411	JTTKIXKOKLCMST-UHFFFAOYSA-N	127.099	0.302	0	40	ACAB	
NC(=O)Cc1cncs1	26441286	BKOGAZSNJDQTTC-UHFFFAOYSA-N	142.183	0.171	0	40	ACAB	
CCC1CC(=O)NC(=O)C1	33875431	JOXZQJXTAKJQTF-UHFFFAOYSA-N	141.170	0.449	0	40	ACAB	
CO[C@@H](CO)C(C)C	34183504	XBSOZTQTGNCDCA-LURJTMIESA-N	118.176	0.650	0	40	ACAB	in-vitro
CC(=O)Nc1cc(N)ccc1O	36532779	MHEVFARIRDCFEO-UHFFFAOYSA-N	166.180	0.933	0	40	ACAB	
CC[C@](N)(C(N)=O)C(C)C	37941141	VQRGIKOEKZMKNF-SSDOTTSWSA-N	144.218	0.235	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](ON)CCN1	38462366	RWAINVYYZGGFCC-PHDIDXHHSA-N	130.191	0.017	0	40	ACAB	
CC[C@H]1SC(=O)NC1=O	38891737	QGTAFNSUDGNGRJ-GSVOUGTGSA-N	145.183	0.748	0	40	ACAB	
CCCS(=O)(=O)N(C)C[C@@H](C)O	51820504	NRCYWLPDIFEZFB-SSDOTTSWSA-N	195.284	0.039	0	40	ACAB	
NC(=O)N[C@@H](CO)Cc1ccccc1	58118599	NJVZDURTFWBXAM-SECBINFHSA-N	194.234	0.258	0	40	ACAB	
O=C1C[C@H]2C[C@H]2CN1	59055429	KNWOHYJTPMZOHT-UHNVWZDZSA-N	111.144	0.142	0	40	ACAB	
Cn1cc([C@@H]2C[C@H]2CO)cn1	62720243	URIYOLNFVQZPCW-POYBYMJQSA-N	152.197	0.516	0	40	ACAB	
O=C(O)[C@@H]1C[C@]12CCCOC2	70535895	FGXIPZDQLVSHRH-XPUUQOCRSA-N	156.181	0.888	0	40	ACAB	
C[C@H]1CC[C@H](O)CN1	72231381	UAZCJMVDJHUBIA-WDSKDSINSA-N	115.176	0.119	0	40	ACAB	in-vitro
COC(=O)[C@H]1C(=O)Nc2cccnc21	72233907	PVSMCLKUEUJZQS-ZCFIWIBFSA-N	192.174	0.290	0	40	ACAB	
O=C(O)[C@@H](O)CNc1ccccc1	79929694	HOJZAHQWDXAPDJ-QMMMGPOBSA-N	181.191	0.544	0	40	ACAB	
COC(=O)c1nc(C)oc1N	81217771	PPASWHCORNCWNA-UHFFFAOYSA-N	156.141	0.352	0	40	ACAB	
Cc1nnc(NC(=O)[C@@H](C)N)s1	82255750	SBXUVFQTIIOBTM-GSVOUGTGSA-N	186.240	0.132	0	40	ACAB	
O=C1CC[C@H]2CNCC[C@H]2N1C1CC1	84136864	DZWDNTCJRQVATP-WCBMZHEXSA-N	194.278	0.749	0	40	ACAB	in-vitro
C=CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2	87790588	AQIFXXPVNJXEGK-PRJMDXOYSA-N	167.208	0.609	0	40	ACAB	
O[C@@H]1CNCC[C@@]1(O)c1ccccc1	90715778	ONRXIGCYEWJUFC-GHMZBOCLSA-N	193.246	0.228	0	40	ACAB	
Cn1c2c(ccc1=O)CCNCC2	96260675	PYUSBSMQAOVIRI-UHFFFAOYSA-N	178.235	0.074	0	40	ACAB	
O=C(O)C1(C(=O)O)[C@H]2CCCC[C@@H]21	100349735	WEIMAUFVBNAXLV-WDSKDSINSA-N	184.191	0.962	0	40	ACAB	
Cc1n[nH]c(=O)n1C[C@@H]1CCCO1	103210399	ZDOWCNYOGNZOGV-ZETCQYMHSA-N	183.211	0.059	0	40	ACAB	
COc1ncnc2cn[nH]c12	107324907	BUFDXOCLKPYWOP-UHFFFAOYSA-N	150.141	0.362	0	40	ACAB	
CCCOC[C@H]1COC(=O)O1	169154087	KGLVTRMNQADMLB-LURJTMIESA-N	160.169	0.948	0	40	ACAB	
FC[C@@H]1CCNC[C@@H]1F	213575837	GGOJENMOPRTGLN-WDSKDSINSA-N	135.157	0.904	0	40	ACAB	
CCc1nnc(N(C)C2CC2)n1C	307631505	OXHWJIMXTWKPDL-UHFFFAOYSA-N	180.255	0.976	0	40	ACAB	
O=C(O)[C@H]1CCC(F)(F)C[C@@H]1O	575440917	YLVSZGFLRVWRNF-WHFBIAKZSA-N	180.150	0.867	0	40	ACAB	
CCn1nnnc1-c1ccc(O)cn1	685938585	WUKRJZKTPSBTGK-UHFFFAOYSA-N	191.194	0.461	0	40	ACAB	
C[C@H]1CN[C@H](C)CC1=O	5353319	KZAGJHDAWXVDQX-NTSWFWBYSA-N	127.187	0.573	0	40	ACAB	
CNC(=S)NC(C)(C)C	5713782	SWQHPNZHQSIPCQ-UHFFFAOYSA-N	146.259	0.879	0	40	ACAB	
Cc1nc(S)ncc1C(=O)O	6921730	NLSOBDKKOMFARK-UHFFFAOYSA-N	170.193	0.772	0	40	ACAB	
O=C(CNC1CC1)NC1CC1	19268176	LDYLPWZAVVETOU-UHFFFAOYSA-N	154.213	0.017	0	40	ACAB	in-vitro
CC(C)[C@@H](N)C(=O)NC(C)(C)C	19425212	SIZVNUMWTAXYAR-SSDOTTSWSA-N	172.272	0.884	0	40	ACAB	
C[C@H](NCCO)c1cccnc1	20597076	RRJHTTVGIGLRDK-QMMMGPOBSA-N	166.224	0.725	0	40	ACAB	
CN1CCNc2cccnc21	20975068	YVZCIDDDDCENGZ-UHFFFAOYSA-N	149.197	0.943	0	40	ACAB	in-vitro
COc1cnc(C)nc1N	39053783	UHMMNPANMKXATO-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	in-vitro
CNC(=O)c1snnc1C	39065164	PXAQGXWYSIAROF-UHFFFAOYSA-N	157.198	0.206	0	40	ACAB	
CC(C)=CCN1CCN(CCO)CC1	40009427	XOCJKASDYAELPW-UHFFFAOYSA-N	198.310	0.563	0	40	ACAB	
O=CNCc1ccccn1	67175655	MMLVHQNFESMBKX-UHFFFAOYSA-N	136.154	0.328	0	40	ACAB	
CN(C)c1cnc(CN)cn1	70581152	JBICIOACIKMMJM-UHFFFAOYSA-N	152.201	0.001	0	40	ACAB	
NC(=O)c1ccn(C(F)F)n1	72209500	QDKABLDESYLYDU-UHFFFAOYSA-N	161.111	0.377	0	40	ACAB	
Cc1ccc([C@@H]2[C@@H](N)C(=O)N2C)cc1	72228256	MEFDSTFMDYCNNX-NXEZZACHSA-N	190.246	0.835	0	40	ACAB	
O[C@@H]1CO[C@H]1c1nccs1	73632191	DNJOGYIBYIJGCC-RFZPGFLSSA-N	157.194	0.575	0	40	ACAB	
CN1C[C@@H]2CC(C(=O)O)C[C@H]2C1	76597279	SXEMVPGMOQZSTN-YUMQZZPRSA-N	169.224	0.659	0	40	ACAB	
N[C@@H](C[C@H]1CCSC1)C(=O)O	83272391	DJUYAFZWAGJKJX-RITPCOANSA-N	175.253	0.542	0	40	ACAB	
CC(C)[C@@H]1CC[C@H](C(=O)O)C(=O)N1	83965337	QXFGYIHWNBEEGG-BQBZGAKWSA-N	185.223	0.622	0	40	ACAB	
Nc1ccn(CCF)n1	87775426	MWSMIKDDSZIQEU-UHFFFAOYSA-N	129.138	0.435	0	40	ACAB	in-vitro
COc1cc(OC)nc(C(=O)O)c1	95763657	OCOFPEDHFWODKY-UHFFFAOYSA-N	183.163	0.797	0	40	ACAB	
COCCCNc1nn(C)cc1N	95836766	ZKEWDRKTIBAAKT-UHFFFAOYSA-N	184.243	0.451	0	40	ACAB	
S=C(S)NC[C@@H]1CCCCN1	95890232	ROGQNIRAMLEZKM-LURJTMIESA-N	190.337	0.933	0	40	ACAB	
COCCn1c(C(=O)O)cccc1=O	98214071	DAUBRVMDSQBYFO-UHFFFAOYSA-N	197.190	0.193	0	40	ACAB	
CC(=O)COCCCF	211680761	DJZXRKWTWDYXPI-UHFFFAOYSA-N	134.150	0.952	0	40	ACAB	
[O-][n+]1cccc2c1C[C@@H]1CCO[C@H]1O2	242581683	OBKIUZJHQMACRQ-XVKPBYJWSA-N	193.202	0.618	0	40	ACAB	
CCN(C)Cc1cc(N)nn1CC	408715544	BORRYMRUWCLZNV-UHFFFAOYSA-N	182.271	0.937	0	40	ACAB	
CC[C@H](C)NC(=O)c1cc(N)n(C)n1	408715979	HKXAXXFTRKNVSW-LURJTMIESA-N	196.254	0.531	0	40	ACAB	
CN(C(=O)c1cn[nH]c1)[C@@H]1CC[C@H]1O	1776009487	PQZFRKZOBINBMX-HTQZYQBOSA-N	195.222	0.005	0	40	ACAB	
O=C1O[C@@H]2CCCC[C@H]2OC1=O	1700352	KCNYLOFBEOEEGA-PHDIDXHHSA-N	170.164	0.398	0	40	ACAB	
Nc1cc(-c2nn[nH]n2)ccc1F	2491521	SPFBMNKRQFPDGH-UHFFFAOYSA-N	179.158	0.588	0	40	ACAB	
CCC(=O)C(F)(F)C(=O)OC	2569271	RCFKIGITIBNPQE-UHFFFAOYSA-N	166.123	0.774	0	40	ACAB	in-vitro
NC(=O)Nc1ccccc1N	3163091	BTNSLPQCLXHERR-UHFFFAOYSA-N	151.169	0.759	0	40	ACAB	
CCOC(=O)[C@@H](O)c1ccc[nH]1	5833295	BFGZVSOUHSQURR-ZETCQYMHSA-N	169.180	0.611	0	40	ACAB	
C/C=C\COC(=O)CO[N+](=O)[O-]	8655933	IBIDBNNQYWLDDG-IHWYPQMZSA-N	175.140	0.314	0	40	ACAB	
C[C@H]1CC[C@H]2C(=O)NC(=O)[C@@H]2C1	17724827	YUNIXGFUHWNUIZ-RRKCRQDMSA-N	167.208	0.695	0	40	ACAB	
CCCCSC[C@@H](O)CO	33608496	GXPOMGCOBZJZAW-ZETCQYMHSA-N	164.270	0.873	0	40	ACAB	
COc1ccc2c(c1)OC[C@@H](N)C2	33823875	JGIHXVOYCDUASG-QMMMGPOBSA-N	179.219	0.957	0	40	ACAB	
C/C=C/CC(N)=O	33965979	LARRNBYMHFLZKK-NSCUHMNNSA-N	99.133	0.438	0	40	ACAB	
Cc1nnnn1-c1cc(N)ccc1F	36335796	FWEKNWHWVBFMIR-UHFFFAOYSA-N	193.185	0.692	0	40	ACAB	in-vitro
OCc1nc(-c2ccco2)no1	36761499	HFRJJVIUNJBIHI-UHFFFAOYSA-N	166.136	0.822	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](C)C(=O)O	38433622	RRWPLOJQTOADRZ-DMTCNVIQSA-N	117.148	0.054	0	40	ACAB	
COc1ncccc1NN	39051209	CPJKUVZCSBKHKL-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
CCOc1ncc(N)cn1	39052909	KPNZINMQYGYLCI-UHFFFAOYSA-N	139.158	0.458	0	40	ACAB	
C[C@@H]1CNCCN1c1ncccn1	54375213	IDWXNTFOHMAFNL-MRVPVSSYSA-N	178.239	0.275	0	40	ACAB	
NC[C@@H](CCO)C(F)(F)F	72207359	VPBOHZAOYRUECZ-SCSAIBSYSA-N	157.135	0.506	0	40	ACAB	
Cc1nc(N)ccc1[C@H](C)N	72224129	FFRFVZUHCWSBLZ-YFKPBYRVSA-N	151.213	0.992	0	40	ACAB	
O=C(O)c1cc(-c2cnc[nH]2)n[nH]1	74306675	LKBSZWVOUNOXJT-UHFFFAOYSA-N	178.151	0.498	0	40	ACAB	
CC[C@@H](N)CO[C@H](C)C(=O)O	74496185	LRZDHSWZGFNJCA-PHDIDXHHSA-N	161.201	0.213	0	40	ACAB	
Cc1ncc(/C=C/C(=O)O)c(=O)[nH]1	75569728	BJCXQXFJKSHQIX-NSCUHMNNSA-N	180.163	0.176	0	40	ACAB	
Nc1nccn2cncc12	82410931	SMKLPBPDGBAFRQ-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
c1nc(CN2CCNCC2)co1	82633100	ULQCVOBYEBDLNC-UHFFFAOYSA-N	167.212	0.080	0	40	ACAB	
NNCCc1c(F)cccc1F	82703788	IPCLDQWIFMQJEJ-UHFFFAOYSA-N	172.178	0.971	0	40	ACAB	
CCS(=O)(=O)CCCCCN	82789949	KGUCRTQFZWNHQA-UHFFFAOYSA-N	179.285	0.550	0	40	ACAB	
Cn1cc(C(=O)O)c2ncncc21	83272625	MVRWVNHGGWGMAR-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
Cn1cc(C(=O)c2cnn(C)c2)cn1	83571746	LYIITWGLXIRESF-UHFFFAOYSA-N	190.206	0.385	0	40	ACAB	
OC[C@H]1CCCN1C1CCNCC1	86431723	NMJCDPULKPGXIV-SNVBAGLBSA-N	184.283	0.195	0	40	ACAB	
O=c1[nH]ccnc1Br	95931866	FXXVXMZIFSXOMR-UHFFFAOYSA-N	174.985	0.532	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2C[C@H]1CC[C@@H]2O	100396992	FSQSHXLJRFYYMV-NGJRWZKOSA-N	170.208	0.868	0	40	ACAB	in-vitro
COC(=O)C12C3[C@@H]4C5C(=O)C([C@H]41)[C@@H]2[C@H]53	104280711	OFERGRUSLLQMDR-FTBJVLARSA-N	190.198	0.096	0	40	ACAB	
O=C1NCCC[C@H]1Oc1ccccn1	208115426	LVKXHHYZPSLJPT-MRVPVSSYSA-N	192.218	0.739	0	40	ACAB	
OC[C@@H]1[C@H]2CC[C@H]1[C@H](O)C2	242614833	PJHFJPQXWVYPRM-LXGUWJNJSA-N	142.198	0.386	0	40	ACAB	
Cc1cc(C)n([C@H]2COC[C@H]2O)n1	306392324	ZWXNMMMXMSHCTO-DTWKUNHWSA-N	182.223	0.432	0	40	ACAB	
Cc1n[nH]c(=O)n1C1CCCC1	1647028	XNILONKCNMYXMA-UHFFFAOYSA-N	167.212	0.995	0	40	ACAB	
c1cncc(CNc2ncn[nH]2)c1	3954464	WKJQXLYKOGTVRQ-UHFFFAOYSA-N	175.195	0.812	0	40	ACAB	in-vitro
CCN(CC)C(=O)[C@@H]1CCCN1	4698814	LVUPFABYBLEEMH-QMMMGPOBSA-N	170.256	0.607	0	40	ACAB	in-vitro
COCc1ccc(C(N)=O)cc1	12973372	LTWWZPOIBTUFJP-UHFFFAOYSA-N	165.192	0.932	0	40	ACAB	
C/C=C/[C@H]1OC(=O)C=C[C@H]1O	14653073	OKDRUMBNXIYUEO-WUCZRCLBSA-N	154.165	0.405	0	40	ACAB	
Cc1nc(CN2CCCNCC2)no1	20253479	WBDDBSZQMBCCSI-UHFFFAOYSA-N	196.254	0.173	0	40	ACAB	in-vitro
O=C(O)CCNCc1ccccn1	21952826	PFABWZAHJPWPGS-UHFFFAOYSA-N	180.207	0.646	0	40	ACAB	
NC(=O)c1nnc(-c2ccccc2)o1	32188720	UPYDLJVHFJXBAB-UHFFFAOYSA-N	189.174	0.836	0	40	ACAB	
CC[C@@H](C)NC(=O)c1cnn(C)c1	32648182	NBGWWENHIWWHST-SSDOTTSWSA-N	181.239	0.948	0	40	ACAB	
CC1(C)CC(=O)C[C@@H](C(=O)O)O1	34427334	GOSWKAUXSSSOGO-LURJTMIESA-N	172.180	0.598	0	40	ACAB	
Cc1cccc(-n2cnnn2)n1	35000316	WWJVZIUJMMIRQL-UHFFFAOYSA-N	161.168	0.366	0	40	ACAB	
Cc1c(-c2cc(CN)on2)cnn1C	35655515	UTITYUYXLGNYTC-UHFFFAOYSA-N	192.222	0.842	0	40	ACAB	
COCCCN[C@@H](C)CC(=O)OC	35748875	ICZMNBTYQXNQEP-QMMMGPOBSA-N	189.255	0.564	0	40	ACAB	
COCCCNC(=O)[C@H](N)C(C)C	36926696	VFRGDPRRJHDCQW-MRVPVSSYSA-N	188.271	0.122	0	40	ACAB	
CO[C@H](CN)C(F)(F)F	37169896	FNSRYZFYBKMUCL-GSVOUGTGSA-N	143.108	0.522	0	40	ACAB	in-vitro
CC(C)NC[C@@H]1CCCNC1	38340248	NNFVUEAMGPGPTA-SECBINFHSA-N	156.273	0.984	0	40	ACAB	in-vitro
[O-][n+]1cc(O)ccc1Cl	39050017	CKBHOYNUAQHPHH-UHFFFAOYSA-N	145.545	0.679	0	40	ACAB	
OCCc1ccc(CCO)nc1	44379710	ZAARSEJOINDRMU-UHFFFAOYSA-N	167.208	0.151	0	40	ACAB	in-vitro
CC(C)(C)[C@@H]1NCCNC1=O	51925334	SPCDFDAQOUYVTP-ZCFIWIBFSA-N	156.229	0.121	0	40	ACAB	
CCOC(=O)[C@H]1CNC[C@@H]1C	51951709	TVTNJIINRHALKA-BQBZGAKWSA-N	157.213	0.405	0	40	ACAB	
CN1CC[C@]2(CCCNC2)C1	59270593	BASGGIUQFOKXEP-VIFPVBQESA-N	154.257	0.692	0	40	ACAB	in-vitro
COC(=O)[C@]1(N)CC[C@@H](C)C1	70763936	ZCNQJUIOFGXPTD-SVRRBLITSA-N	157.213	0.677	0	40	ACAB	
OC[C@H]1CC[C@H](C(F)(F)F)N1	71372623	UWDMCBJHCVCBFY-RFZPGFLSSA-N	169.146	0.662	0	40	ACAB	
O=c1cc(O)nc(C2CCOCC2)[nH]1	82473683	CLDWNIDUAJFVIU-UHFFFAOYSA-N	196.206	0.370	0	40	ACAB	
Cc1nc([C@@H]2COCCN2)no1	82854263	DCASZZLXAHFAAN-LURJTMIESA-N	169.184	0.039	0	40	ACAB	in-vitro
O=C(O)[C@H]1[C@H]2CCOC[C@H]21	83267724	ASUKEWRBGZOLAH-JKUQZMGJSA-N	142.154	0.354	0	40	ACAB	
CCNC1CC(O)C1	84421668	JKPSRIVNHPZNDF-UHFFFAOYSA-N	115.176	0.119	0	40	ACAB	
CN1C[C@H](N)[C@H](O)c2ccccc21	84767521	YAUMVRNIWZRHFZ-WCBMZHEXSA-N	178.235	0.497	0	40	ACAB	
O=C(O)C1=Cn2cccc2CN1	95830696	CFVLZDIWACDHLS-UHFFFAOYSA-N	164.164	0.474	0	40	ACAB	
C1C[C@@H]2CNO[C@@H]2C1	96526782	OZYYDDJMGFFTGA-PHDIDXHHSA-N	113.160	0.690	0	40	ACAB	
CC(=O)C1CC(C(=O)O)C1	104727436	WKHMFULPTGOAHE-UHFFFAOYSA-N	142.154	0.686	0	40	ACAB	
CC1(C)COC[C@@H](CO)O1	115457683	VDHPCUZQKVYRPU-ZCFIWIBFSA-N	146.186	0.173	0	40	ACAB	
Cc1cncc(O[C@@H]2CCNC2=O)n1	585652074	VMJYWQXIJKRYCK-SSDOTTSWSA-N	193.206	0.052	0	40	ACAB	
O=C1CC(=O)Nc2ccccc2N1	138987	UNFHOAZOCIELCW-UHFFFAOYSA-N	176.175	0.967	0	40	ACAB	in-vitro
O[C@]12CCCC[C@@H]1CNCC2	201439	JCCPJOSXNCXEPE-BDAKNGLRSA-N	155.241	0.901	0	40	ACAB	biogenic,in-vitro
C[n+]1cccc(C(=O)O)c1S	335020	MMZRSAPLZXXNLI-UHFFFAOYSA-O	170.213	0.498	0	40	ACAB	
NC(=O)[C@H]1CC(c2ccccc2)=NO1	537980	VPYZWWRTQYPRGL-SECBINFHSA-N	190.202	0.665	0	40	ACAB	
C[C@@H](N)CC(C)(C)N	2044917	PCXAQLMRLMZKRL-RXMQYKEDSA-N	116.208	0.461	0	40	ACAB	
NC(=S)c1cc2ccccn2n1	2527292	LCEBCBUBVSMFKU-UHFFFAOYSA-N	177.232	0.969	0	40	ACAB	
O=c1nc(Nc2ccccc2)cn[nH]1	2697980	DIMAUKJGQNLYGC-UHFFFAOYSA-N	188.190	0.909	0	40	ACAB	
CN(C)c1nc(N)c(N=O)c(N)n1	4430156	XLOFRICNVUHKOF-UHFFFAOYSA-N	182.187	0.105	0	40	ACAB	
O=C(NCC(F)(F)F)[C@@H]1CCCN1	12879677	VWCPYIDHTYVSNM-YFKPBYRVSA-N	196.172	0.417	0	40	ACAB	in-vitro
Cc1c2ncnc(N)c2nn1C	16955437	KHQCXJXNFNFLHR-UHFFFAOYSA-N	163.184	0.254	0	40	ACAB	
C[C@@](N)(CC(=O)O)C(F)(F)F	17414430	JXQZNGJGCYARFA-SCSAIBSYSA-N	171.118	0.741	0	40	ACAB	
CC(=O)NC1(C(=O)O)CCCCC1	19437498	APYLGUGGCARYFQ-UHFFFAOYSA-N	185.223	0.910	0	40	ACAB	biogenic,in-vitro
OCc1c[nH]c2nccnc12	24781009	UVZVSOGQLCUCLF-UHFFFAOYSA-N	149.153	0.450	0	40	ACAB	
NCc1nc2ccncc2[nH]1	26459906	HCRKZBHHMHKSFB-UHFFFAOYSA-N	148.169	0.417	0	40	ACAB	
O=Cc1ccc2c(c1O)OCO2	34560134	PWUWHBYHOLXLFW-UHFFFAOYSA-N	166.132	0.933	0	40	ACAB	
O=C1CO[C@H]2CCCC[C@@H]2N1	34611345	YPAXNOSCMMBZTF-BQBZGAKWSA-N	155.197	0.444	0	40	ACAB	
CCO[C@@H]1COCC[C@@H]1N	36305621	BRHMISIZVJYWHH-NKWVEPMBSA-N	145.202	0.139	0	40	ACAB	
COC(=O)CN(C)[C@H]1CCSC1	37175334	IYNRJSWZESYWNA-ZETCQYMHSA-N	189.280	0.597	0	40	ACAB	in-vitro
CNc1cccnc1N	38549194	TZRRONMICPMDGT-UHFFFAOYSA-N	123.159	0.706	0	40	ACAB	in-vitro
NCC(=O)Cc1ccccc1	39474807	GIGLHOJHLDZPTD-UHFFFAOYSA-N	149.193	0.757	0	40	ACAB	
Cc1noc(-c2cnc[nH]c2=O)n1	40351448	UUYGQVJOTISBTC-UHFFFAOYSA-N	178.151	0.128	0	40	ACAB	
CC(=O)Cc1nsc(N)n1	40448994	DJJDXQQCKYTDEN-UHFFFAOYSA-N	157.198	0.252	0	40	ACAB	
O=CNc1ccc(CC(=O)O)cc1	40456303	ABTXOBBBEFVGPT-UHFFFAOYSA-N	179.175	0.882	0	40	ACAB	
CCN(C)C(C)(C)C(=O)O	41855592	RIFNXMVLGVIBJM-UHFFFAOYSA-N	145.202	0.801	0	40	ACAB	biogenic,in-vitro
CO[C@@H]([C@H](C)N)C(F)(F)F	43383268	SYUZOKZALHQWOV-IMJSIDKUSA-N	157.135	0.911	0	40	ACAB	
C/C=C/C[C@@H](N)CO	44463857	ZEODUDKXIGPAIV-YRFDSLTASA-N	115.176	0.272	0	40	ACAB	in-vitro
CN(C[C@@H]1CCNC1)C1CC1	51889425	PZXVAUMLWPWDGI-MRVPVSSYSA-N	154.257	0.690	0	40	ACAB	
O=C1C[C@@H](CO)CN1CC1CC1	70054406	QBPDVGIQEZTACE-MRVPVSSYSA-N	169.224	0.237	0	40	ACAB	
O=C1CCCCN1[C@@H]1CCNC1	70130387	PNOUDZLMWIXLQI-MRVPVSSYSA-N	168.240	0.361	0	40	ACAB	
NN1CCN(Cc2cccnc2)CC1	75442932	LPSJELIEIGEVPH-UHFFFAOYSA-N	192.266	0.073	0	40	ACAB	
CN1CCN(C(=O)c2cnco2)CC1	82303363	JUKPDNVOJLCJBM-UHFFFAOYSA-N	195.222	0.062	0	40	ACAB	
CCOC(=O)C(=O)[C@H]1CCCCC1=O	100011366	SIQOFNOENHOIFT-ZETCQYMHSA-N	198.218	0.878	0	40	ACAB	in-vitro
CC1(C)C[C@H](N)C[C@@H](O)C1	104635938	VPTMLCZYRTULJD-RNFRBKRXSA-N	143.230	0.885	0	40	ACAB	
C[C@H]1C[C@H](N)C[C@@H](C)O1	106166388	KFHJTIAGNFALSH-KVSKUHBBSA-N	129.203	0.901	0	40	ACAB	
CC(=O)N1CC(Oc2cccnc2)C1	140550841	OIBSVUZRFPUBAJ-UHFFFAOYSA-N	192.218	0.691	0	40	ACAB	
OCC(CO)C1CCC1	145734397	DCYXFUZHSKLYQC-UHFFFAOYSA-N	130.187	0.387	0	40	ACAB	
CC[C@]1(C)CC1(CO)CO	256050435	FABGWQMSQVAMNG-SSDOTTSWSA-N	144.214	0.777	0	40	ACAB	
CC[C@@]1(C)C[C@@]1(NC(C)=O)C(=O)OC	256051985	LKFJLHACJHFHKV-VHSXEESVSA-N	199.250	0.854	0	40	ACAB	
Cc1cnc(C(=O)O)c(C(=O)O)n1	1575344	ZSVGGGCOTVOOSG-UHFFFAOYSA-N	182.135	0.181	0	40	ACAB	
CCn1nc(C)c(CNCCO)c1C	12398057	WYNWNVROSZOPLD-UHFFFAOYSA-N	197.282	0.602	0	40	ACAB	
CCOC(=O)[C@H](C)NC	13309783	KHRLPZJTPHCMSQ-YFKPBYRVSA-N	131.175	0.157	0	40	ACAB	in-vitro
N=C(N)SCSC(=N)N	17289287	YEQUTLMSIJSBHR-UHFFFAOYSA-N	164.259	0.197	0	40	ACAB	
NCCNC(=O)Cc1ccc(F)cc1	19255527	YPAHAZXFULVNQU-UHFFFAOYSA-N	196.225	0.443	0	40	ACAB	
NNCc1cnn(-c2ccccc2)c1	20285767	CDPJSSZUGYMYTC-UHFFFAOYSA-N	188.234	0.836	0	40	ACAB	
NC(=O)c1cc2c([nH]c1=O)CCCC2	32938012	FJTUPXNLUOQOAX-UHFFFAOYSA-N	192.218	0.353	0	40	ACAB	
N[C@@H](C(=O)O)c1cscn1	34244160	LHNDLTCCZWUZIS-SCSAIBSYSA-N	158.182	0.228	0	40	ACAB	
COC(=O)c1ccoc1C=O	34746167	VAZHRIFSKVRVBO-UHFFFAOYSA-N	154.121	0.879	0	40	ACAB	in-vitro
O=C1C[C@H]([C@H]2CCCC2=O)N1	36404115	UQTMIWRFRMTKNF-PHDIDXHHSA-N	153.181	0.244	0	40	ACAB	in-vitro
COC(=O)c1cnc(N(C)C)nc1	39120892	BYADUJKTISUFAG-UHFFFAOYSA-N	181.195	0.329	0	40	ACAB	
NC(=O)CN1CCCCCCC1=O	42267806	ODUYEWNBIKJJDC-UHFFFAOYSA-N	184.239	0.264	0	40	ACAB	in-vitro
N[C@H](CO)CC1CCCC1	44466897	LUCJHUFJXWQCIF-QMMMGPOBSA-N	143.230	0.886	0	40	ACAB	in-vitro
CSC[C@@H]1CCNC1	51891065	DLRXQZPIZMUQQC-ZCFIWIBFSA-N	131.244	0.959	0	40	ACAB	in-vitro
CC(=O)C1CCS(=O)(=O)CC1	60257904	LQAIPLKHRUJIPH-UHFFFAOYSA-N	176.237	0.400	0	40	ACAB	in-vitro
Cc1ccnc(N2CC[C@@H](O)C2)c1	61707405	OLQDNNYXSSLBQJ-SECBINFHSA-N	178.235	0.961	0	40	ACAB	
Cc1nc(CCN2CCCC2)n[nH]1	62719443	OSLHXYHTNZFZNV-UHFFFAOYSA-N	180.255	0.751	0	40	ACAB	
Cc1cc2c(cc1O)C(=O)NC2	71789025	CWCDXGLHTAPRIX-UHFFFAOYSA-N	163.176	0.944	0	40	ACAB	
CCn1nc(C)c(N)c1CN(C)C	72220846	FZEFIHQMGMOYNZ-UHFFFAOYSA-N	182.271	0.855	0	40	ACAB	
Nc1nc(Cl)ccc1CO	75543902	FJGSHZIXUIHUFP-UHFFFAOYSA-N	158.588	0.810	0	40	ACAB	
NC(=O)CSCc1cccc(N)c1	77019146	BHKROIMHRWJPPP-UHFFFAOYSA-N	196.275	0.987	0	40	ACAB	
NC[C@H]1C[C@]12CCOC2	82427173	BSESSGRISLUQGE-RQJHMYQMSA-N	127.187	0.372	0	40	ACAB	
Nc1nc2c(N)cccc2o1	86896058	OIRCRBMUOZOQRK-UHFFFAOYSA-N	149.153	0.992	0	40	ACAB	
NC(=O)c1cnc(Cl)nc1	95932997	CMBRIPQIRNNMEA-UHFFFAOYSA-N	157.560	0.229	0	40	ACAB	
NC(=O)C1(c2ccc(N)cc2)CC1	144594058	NSVJFSZQMCVBFC-UHFFFAOYSA-N	176.219	0.786	0	40	ACAB	
CC(C)N1NC(C)(C)NC1=S	225352128	GXQYERRGQXRUPZ-UHFFFAOYSA-N	173.285	0.826	0	40	ACAB	
O[C@@H]1CC[C@H]2C[C@H]3CCCN2[C@@H]13	252494516	NXSOMMRCZJDQIH-UTINFBMNSA-N	167.252	0.994	0	40	ACAB	
COC(=O)[C@H]1C(=O)[C@H]2CCN1C[C@@H]2C	257197748	IKIWWXKIIVIYBS-BIIVOSGPSA-N	197.234	0.069	0	40	ACAB	
Cn1ccc([C@@H]2C[C@@H]2CN)n1	306722163	INULXODESPLMQU-RNFRBKRXSA-N	151.213	0.482	0	40	ACAB	
C[C@@H]1CN2CC[C@H]1C(=O)C2	306904126	SYZOSLGACBALGR-RNFRBKRXSA-N	139.198	0.527	0	40	ACAB	
CC(C)(CF)NC(=O)c1cnccn1	335774948	DBGLERDXZALZNS-UHFFFAOYSA-N	197.213	0.955	0	40	ACAB	
Cn1cnnc1SCCC(=O)O	382755	KLNNPUJNIZGPRQ-UHFFFAOYSA-N	187.224	0.382	0	40	ACAB	
N[C@@H]1CC[C@H]2C[C@H]21	3621591	PVXPMXRWNGMGRF-KVQBGUIXSA-N	97.161	0.744	0	40	ACAB	in-vitro
CC[C@H](C)NC(=S)N(C)N	4218367	HZYGHGBVWWXVPK-YFKPBYRVSA-N	161.274	0.465	0	40	ACAB	
CC(C)CNC(=O)C1CCNCC1	4298664	BJUSKOOBSNGOIR-UHFFFAOYSA-N	184.283	0.758	0	40	ACAB	
C[C@H](O)C[C@H](O)C[C@@H]1CCCO1	4683447	UMLZIRVYKWDEPM-CIUDSAMLSA-N	174.240	0.687	0	40	ACAB	
C=CC(=O)NCCn1cccc1	5283017	ZHWVFOGXTUCAFC-UHFFFAOYSA-N	164.208	0.790	0	40	ACAB	
CCCn1nc(N)cc1C(=O)O	12399116	BIJWZCNQQXRMQN-UHFFFAOYSA-N	169.184	0.574	0	40	ACAB	
CCN1C[C@H](C)C[C@@H](O)C1	14987545	ANOMDXFRYJKQTQ-HTQZYQBOSA-N	143.230	0.709	0	40	ACAB	
OC[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1CO	18006764	FYTVZXRDKATZTF-YNFQOJQRSA-N	168.236	0.799	0	40	ACAB	
CC(=O)NCCC(=O)N1CCCCC1	33018891	DBZBQFDPWIDTKP-UHFFFAOYSA-N	198.266	0.525	0	40	ACAB	
C[C@@H]1NCCN(C(=S)S)[C@@H]1C	33371584	MLENYZFKVAWVNB-NTSWFWBYSA-N	190.337	0.883	0	40	ACAB	
C[C@H]1CC(=O)CC[C@H]1O	34226667	BSSXPZSFKIABFR-CAHLUQPWSA-N	128.171	0.736	0	40	ACAB	
[O-][n+]1cccc2c1CCO2	39038099	AWFXFIHJBRWEAV-UHFFFAOYSA-N	137.138	0.255	0	40	ACAB	
O=C1CC[C@H](C(F)(F)F)NN1	40546665	MQCQOBMFMBLOMI-GSVOUGTGSA-N	168.118	0.332	0	40	ACAB	
O[C@@H]([C@@H]1CCOC1)C(F)(F)F	43367858	WPMRYUXKQGRDQO-UHNVWZDZSA-N	170.130	0.946	0	40	ACAB	in-vitro
COC(=O)[C@H](O)c1ccncc1	72417684	NFZOUDITUCCKQD-SSDOTTSWSA-N	167.164	0.288	0	40	ACAB	
NC[C@@H]1CCc2[nH]cnc2C1	82407964	RHZOREWZVFCKGB-ZCFIWIBFSA-N	151.213	0.473	0	40	ACAB	
C[C@]1(O)CCSC1	84327123	VBLPOGRPPJRSMH-YFKPBYRVSA-N	118.201	0.874	0	40	ACAB	in-vitro
COC(=O)c1cnn(CCF)c1	95094081	WNRVXRXXLVGRLF-UHFFFAOYSA-N	172.159	0.639	0	40	ACAB	
Cc1cc(=O)[nH]c(Br)n1	95830494	ABBWAXWALGQJRO-UHFFFAOYSA-N	189.012	0.841	0	40	ACAB	
CCn1c2c(ccc1=O)C[C@@H](N)CC2	96260639	FAFLLIORHPFYFQ-VIFPVBQESA-N	192.262	0.684	0	40	ACAB	
CCN1C(=O)[C@H](N)[C@H]1c1ccccc1	96525953	YNFWUKQBXULJOO-NXEZZACHSA-N	190.246	0.917	0	40	ACAB	
C[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@](C)(O)[C@@H]24	104282159	IJZYUZHMQPAATI-HEMQUEAKSA-N	192.258	0.486	0	40	ACAB	
Brc1cnc2nccn2n1	107367262	BPQXMQCWWARGDN-UHFFFAOYSA-N	199.011	0.887	0	40	ACAB	
O=C(O)[C@H]1CC[C@@H](O)CS1	225799829	VXGCPJFGVCOKBU-RFZPGFLSSA-N	162.210	0.328	0	40	ACAB	
CCOC1(C(=O)OC)CCNCC1	238315469	CFMDWXXHRCOPFU-UHFFFAOYSA-N	187.239	0.318	0	40	ACAB	
CN(C)C(=O)[C@H]1CC2(CC2)CN1	256050099	CQXKRAYGRUZPOW-SSDOTTSWSA-N	168.240	0.217	0	40	ACAB	
Cn1cc([C@@H]2C[C@@H]2C(N)=O)cn1	307119966	SIHLJHYMTXNZSM-BQBZGAKWSA-N	165.196	0.009	0	40	ACAB	
CC[C@H](O)[C@H](C)CO	1591812	SPXWGAHNKXLXAP-RITPCOANSA-N	118.176	0.386	0	40	ACAB	in-vitro
CN1C(=O)NCc2c1ncn2C	1646409	NPEIHQNAMLQBND-UHFFFAOYSA-N	166.184	0.080	0	40	ACAB	
O=C(O)C(CC1CC1)C(=O)O	2505327	NORXNBYHOOVBLX-UHFFFAOYSA-N	158.153	0.572	0	40	ACAB	in-vitro
CCOCCCNC(N)=O	2651906	RVCWCFQLRDEUQT-UHFFFAOYSA-N	146.190	0.081	0	40	ACAB	
CCCCc1nnc(S)n1N	5850394	TVBCCWGVCZSXFD-UHFFFAOYSA-N	172.257	0.623	0	40	ACAB	in-vitro
NNCc1cc(F)cc(F)c1	19264805	LHKTVYHGYDEKQB-UHFFFAOYSA-N	158.151	0.928	0	40	ACAB	in-vitro
CN1CCN(CCCCCN)CC1	19794294	XMYJIRKAMFCJSV-UHFFFAOYSA-N	185.315	0.363	0	40	ACAB	
CN1CCN(C(C)(C)C(=O)O)CC1	19832853	GCGUAWOWMZOBMV-UHFFFAOYSA-N	186.255	0.097	0	40	ACAB	in-vitro
COCCNc1ccc(N)cn1	19961632	PZIXLLPFBDCRJS-UHFFFAOYSA-N	167.212	0.722	0	40	ACAB	
CC(C)(C)[C@H](O)CN1CCNCC1	22043784	YYZISBUWORXDCV-SECBINFHSA-N	186.299	0.299	0	40	ACAB	in-vitro
CN[C@@H](C)c1cnn(C)c1	26545977	KFDNTYSILYMRBA-LURJTMIESA-N	139.202	0.701	0	40	ACAB	
COC(=O)[C@@H](C)[C@@H]1CCCCN1	34153566	GCGKGAUQXYNRQR-YUMQZZPRSA-N	171.240	0.938	0	40	ACAB	
CN1CCC(C2OCCO2)CC1	34165101	OACSWWLCVAPAIC-UHFFFAOYSA-N	171.240	0.701	0	40	ACAB	
COCCNCCc1ccncc1	37486079	WSVYMYMPCAIHKG-UHFFFAOYSA-N	180.251	0.860	0	40	ACAB	
Cc1cc(C)nc(C=O)n1	38891448	WCSKIGHLQNUCNV-UHFFFAOYSA-N	136.154	0.906	0	40	ACAB	in-vitro
COC(=O)[C@H]1CC[C@@H](C)N1	39087423	FZBQCOBVXDOWIT-PHDIDXHHSA-N	143.186	0.300	0	40	ACAB	
CC(C)CN[C@@H]1CCN(C)C1	42543951	HNMHXBYSUXFPRP-SECBINFHSA-N	156.273	0.936	0	40	ACAB	
CC(C)(C)OC(=O)[C@H]1CNCCO1	43705345	CIVVMBFFZUTYIR-SSDOTTSWSA-N	187.239	0.317	0	40	ACAB	in-vitro
CCNC(C)(C)CN	50270085	KVQRNNQSMGHIEW-UHFFFAOYSA-N	116.208	0.333	0	40	ACAB	
COc1ccnn1C	59673982	HQBVPKRARNRSQY-UHFFFAOYSA-N	112.132	0.429	0	40	ACAB	
N#CC#N	60189668	JMANVNJQNLATNU-UHFFFAOYSA-N	52.036	0.034	0	40	ACAB	in-vitro
CNC[C@H]1CCCCN1C(C)=O	63167541	VIEDQCMFWUSGAQ-SECBINFHSA-N	170.256	0.607	0	40	ACAB	
CSC[C@H](C)CNC(=O)C(=O)O	69016511	ITXDNOIVLNKUBI-RXMQYKEDSA-N	191.252	0.186	0	40	ACAB	
CN[C@@H]1CCC=CO1	71617893	UXHCQWWDDNVDBR-LURJTMIESA-N	113.160	0.856	0	40	ACAB	
C[C@@H](CC(=O)O)[C@@H](C)N	72208144	CGHPFTQVVBLEBK-CRCLSJGQSA-N	131.175	0.444	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@H]1CCCNC1	72208235	QNRNVQQUCCKWHO-BDAKNGLRSA-N	184.283	0.758	0	40	ACAB	
c1cnc(C[C@@H]2CCNC2)nc1	72344187	JOTVARMUVBKFSM-QMMMGPOBSA-N	163.224	0.629	0	40	ACAB	
O=[SH](=O)C(F)(F)F	81915054	IJPPPIILHGDFRY-UHFFFAOYSA-N	134.078	0.118	0	40	ACAB	
CC(C)(C)NC(=O)c1cc(=O)cc[nH]1	82317175	QOMIYEWDXIRDOH-UHFFFAOYSA-N	194.234	0.903	0	40	ACAB	
CCOC(=O)c1nc(COC)n(C)n1	82433732	FBFVTWINAVPMHE-UHFFFAOYSA-N	199.210	0.138	0	40	ACAB	
NC1=N[C@@H](Cc2ccccc2)CO1	83965045	SZUHCSMQSXJMOW-VIFPVBQESA-N	176.219	0.943	0	40	ACAB	
c1cc([C@@H]2CNCCN2)ccn1	95691003	QXMBJNMNHCGVDT-VIFPVBQESA-N	163.224	0.316	0	40	ACAB	in-vitro
CCN1CC[C@H](N)[C@H](F)C1	95774331	LRIARRCQACXUJM-RQJHMYQMSA-N	146.209	0.377	0	40	ACAB	
C[C@H](Cc1ccc(O)cc1)NN	96125953	HMOJXDBYJNHQPA-SSDOTTSWSA-N	166.224	0.787	0	40	ACAB	
CO[C@H]1[C@@H](CN)C12CCOCC2	96509566	UODZPLOZVHCKGY-SFYZADRCSA-N	171.240	0.387	0	40	ACAB	
Cc1cc(CO)ns1	98209808	NVTAXTNNSSZOFU-UHFFFAOYSA-N	129.184	0.944	0	40	ACAB	in-vitro
O=C(O)c1cncn1-c1ccncc1	98214053	WRGNYVVOUIFOSI-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	
COC(=O)/C=C/F	115865690	DIDZABFEHPIBBM-NSCUHMNNSA-N	104.080	0.643	0	40	ACAB	
CCn1ncc(CC(=O)OC)n1	218258903	VGBMRPQKEYLHKJ-UHFFFAOYSA-N	169.184	0.014	0	40	ACAB	
CC1CCN([C@@H]2COC[C@H]2O)CC1	238210185	RCCKEXCZNAREFD-NXEZZACHSA-N	185.267	0.478	0	40	ACAB	
CC[C@]1(C)C[C@@]1(N)CO	256051066	HOJZQYPEWBACFT-RNFRBKRXSA-N	129.203	0.496	0	40	ACAB	
CNCc1nccc(Cl)n1	265540746	RRQRRQLALGRENA-UHFFFAOYSA-N	157.604	0.849	0	40	ACAB	
Cc1cc(C=O)c(C)n1NC(N)=S	408568448	UPCLHHXSYLSYTA-UHFFFAOYSA-N	197.263	0.705	0	40	ACAB	
N#CNC1=NCCC1	1997266	ZWZXPQUCMIIDTF-UHFFFAOYSA-N	109.132	0.249	0	40	ACAB	in-vitro
C[C@H](O)/C=C\[C@@H](C)O	4743006	AQSWYJHDAKIVIM-PECPCILYSA-N	116.160	0.304	0	40	ACAB	
COC(=O)c1sc(CN)nc1C	11886794	OKIZMQHFKKANDE-UHFFFAOYSA-N	186.236	0.697	0	40	ACAB	
Cc1nccc([C@H]2CCNC2)n1	19686572	RKMRZRYZJSRHBK-QMMMGPOBSA-N	163.224	0.862	0	40	ACAB	
O=C1[C@H]2CCO[C@@H]2N=C2CCCN12	31687589	BCPSKROMGNVHJZ-XPUUQOCRSA-N	180.207	0.384	0	40	ACAB	
NCC(=O)N(Cc1ccco1)C1CC1	32008897	SNKHEOKYMFDWGE-UHFFFAOYSA-N	194.234	0.729	0	40	ACAB	
C[C@H]1[C@@H](O)C[C@@H]2CC(=O)OC[C@@H]21	33495916	DPDXVBIWZBJGSX-XUTVFYLZSA-N	170.208	0.566	0	40	ACAB	biogenic
O=C(N1CCC(O)CC1)C(F)(F)F	34760298	KTDQXDGUSKGKAP-UHFFFAOYSA-N	197.156	0.532	0	40	ACAB	
CCN(C)c1ncccc1CN	37078072	MYXBIMJWMNFAJK-UHFFFAOYSA-N	165.240	0.996	0	40	ACAB	
COC(=O)[C@@H](C)n1cccn1	39057752	VHMXKYNLPIQAGJ-ZCFIWIBFSA-N	154.169	0.617	0	40	ACAB	
Cc1cc(C(=O)O)c(C(=O)O)c(N)n1	39084287	WXPJNLPARRDKIN-UHFFFAOYSA-N	196.162	0.369	0	40	ACAB	
CC(C)CN1CCNC[C@H]1C	41167315	WCENATVOGKZGSL-SECBINFHSA-N	156.273	0.936	0	40	ACAB	
CCOC(=O)c1ncc(N)cn1	44830084	FTQNOYWZVZUPCJ-UHFFFAOYSA-N	167.168	0.236	0	40	ACAB	in-vitro
CC(C)NC(=O)c1cccnc1N	50201062	MHDZUNSQLCWGAE-UHFFFAOYSA-N	179.223	0.802	0	40	ACAB	
Cc1cc(NN)nc(N2CCCC2)n1	51152375	MNPABLGWZGYZFC-UHFFFAOYSA-N	193.254	0.671	0	40	ACAB	
CC(C)N(CCNC(=N)N)C(C)C	53278560	OIICKCREWPPFAF-UHFFFAOYSA-N	186.303	0.588	0	40	ACAB	
CC[C@H](C)CNC(=O)CNC	54473175	UYBCMAGNJCECRP-ZETCQYMHSA-N	158.245	0.368	0	40	ACAB	
COc1ccc(CCNN)c(OC)c1	57489981	TVXMCUPMRDRQPK-UHFFFAOYSA-N	196.250	0.710	0	40	ACAB	
CCc1nc(CN)c[nH]1	62820771	YDCBPRUBLDZYBI-UHFFFAOYSA-N	125.175	0.431	0	40	ACAB	
O=C(N[C@@H]1CCCNC1)N1CCCC1	67801318	VGZJIWQJAJHAHT-SECBINFHSA-N	197.282	0.544	0	40	ACAB	
CC(C)(N)C(C)(C)C(=O)O	70038108	OELDQFIYPLBNJB-UHFFFAOYSA-N	145.202	0.835	0	40	ACAB	in-vitro
CC(C)n1ccc(Cc2nnn[nH]2)n1	82866499	NXVRLZSQZOHYCQ-UHFFFAOYSA-N	192.226	0.568	0	40	ACAB	
CCC(CC)NC(CO)CO	83692979	NCWHPHDWANWCGA-UHFFFAOYSA-N	161.245	0.118	0	40	ACAB	
CS(=O)(=O)CC1(CCN)CC1	83862627	HBQDFINCFKTZFM-UHFFFAOYSA-N	177.269	0.160	0	40	ACAB	
CNNCc1ccccn1	95917789	QXFYCDFVZVPIGZ-UHFFFAOYSA-N	137.186	0.306	0	40	ACAB	
C1CN(CC2CC2)[C@H]2CNC[C@H]2O1	96054459	USXHMWRBRNDINW-VHSXEESVSA-N	182.267	0.069	0	40	ACAB	
CCCN(C)C(=O)[C@H]1CSCN1	96301094	RQLLSUVQTLENGB-SSDOTTSWSA-N	188.296	0.517	0	40	ACAB	
NC1(C(=O)O)[C@H]2CCC[C@@H]21	106854861	NBZCYQGWBWWNBT-WHFBIAKZSA-N	141.170	0.198	0	40	ACAB	
N[C@H]1CCNC[C@@H]1C(F)(F)F	211401061	GBIFNTCMJZGUTC-WHFBIAKZSA-N	168.162	0.486	0	40	ACAB	
C1CO[C@H](CN2C[C@@H]3C[C@@H]2CN3)C1	217682760	UDWMVQYZLYOPNH-AEJSXWLSSA-N	182.267	0.212	0	40	ACAB	
NCCCc1ccc(CN)o1	225750249	FIINUIILXMICJS-UHFFFAOYSA-N	154.213	0.630	0	40	ACAB	
CC(C)n1ncc(C(=O)N(C)C)c1N	257896147	JXLSJQHMIPPMIM-UHFFFAOYSA-N	196.254	0.748	0	40	ACAB	
Clc1cnc(OC2COC2)nc1	585651004	ICOFLMSPWMBAGJ-UHFFFAOYSA-N	186.598	0.908	0	40	ACAB	
CCCn1cc(C(=O)NC)c(N)n1	1548919422	SIAZARNNFORJEF-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
COC(=O)c1ccc(CON)cc1	169931	YDEWYJZBFFXSPE-UHFFFAOYSA-N	181.191	0.864	0	40	ACAB	in-vitro
C[C@H](O)C(=O)OC(C)(C)C	391794	IXXMVXXFAJGOQO-YFKPBYRVSA-N	146.186	0.709	0	40	ACAB	in-vitro
CC(C)n1ncc(C(N)=O)c1N	1075977	CVWQIYNNOPJHPG-UHFFFAOYSA-N	168.200	0.145	0	40	ACAB	
O=C1C[C@@H](O)[C@@H](Cc2ccccc2)N1	1584321	AFEUCARVKFDANA-NXEZZACHSA-N	191.230	0.479	0	40	ACAB	
CCC[C@](C)(N)C(=O)O	1602525	HBJGLYBWNNQMOW-LURJTMIESA-N	131.175	0.589	0	40	ACAB	biogenic,in-vitro
C[C@@H](CCCC(=O)O)NC=O	1670384	SCVPWBJVBSCFHB-LURJTMIESA-N	159.185	0.376	0	40	ACAB	
Cn1ncc(N)nc1=S	1689465	BVARQAILVSQSDQ-UHFFFAOYSA-N	142.187	0.127	0	40	ACAB	
C[C@@H]1CCN[C@H]1C(=O)O	2512391	CNPSFBUUYIVHAP-RFZPGFLSSA-N	129.159	0.069	0	40	ACAB	in-vitro
CO[C@@H]1CCSC(=S)N1	4555292	QSSCYCJHWNKWJG-SCSAIBSYSA-N	163.267	0.970	0	40	ACAB	
CCOC(=O)C(=O)Nc1cccnc1	5568579	DSMSFNNXCMCOLU-UHFFFAOYSA-N	194.190	0.583	0	40	ACAB	
CCOC(=O)C(=O)Nc1ccccn1	5736752	NYZGUHLYCAATGR-UHFFFAOYSA-N	194.190	0.583	0	40	ACAB	
C[C@@H](O)C[C@@H]1CCCN1	14513634	YNOPDCKXNICFQS-RQJHMYQMSA-N	129.203	0.509	0	40	ACAB	in-vitro
FCOCF	16082609	SGAMQLNREKTWEK-UHFFFAOYSA-N	82.049	0.857	0	40	ACAB	in-vitro
C[C@H](O)COC(F)(F)F	16159291	MKYMZVXJKBOGLV-VKHMYHEASA-N	144.092	0.904	0	40	ACAB	
Cc1nc2c(N)nn(C)c2nc1C	16980624	ZAIXOXIGSRZYOF-UHFFFAOYSA-N	177.211	0.562	0	40	ACAB	
Oc1ccc2ncnn2c1	18555700	BKACGNZMGNZVIM-UHFFFAOYSA-N	135.126	0.435	0	40	ACAB	
C[C@H](N)c1ccc(OCC(N)=O)cc1	19262226	XWPBWRIDGFUYLO-ZETCQYMHSA-N	194.234	0.570	0	40	ACAB	in-vitro
Cc1cccc(N2C=NNC(=O)C2)c1	20133876	RLUXSFVUCQFOQE-UHFFFAOYSA-N	189.218	0.875	0	40	ACAB	
Cn1c(C2CCNCC2)n[nH]c1=S	20427555	GFUXLYVFHZNFAK-UHFFFAOYSA-N	198.295	0.945	0	40	ACAB	in-vitro
CC(=O)[C@@H]1CCCN(C)C1	37208354	JSIDVBVMOLHBID-MRVPVSSYSA-N	141.214	0.917	0	40	ACAB	in-vitro
OCc1cncn1CC1CC1	39080351	SGZSVLDKVUEQRS-UHFFFAOYSA-N	152.197	0.785	0	40	ACAB	
CCOC(=O)[C@@H]1N=C1C	39257103	ZMBABEKQNCEQRV-RXMQYKEDSA-N	127.143	0.393	0	40	ACAB	
CN1CCC(N2CCC[C@H](N)C2)CC1	41027567	FONRAQAXLAZOSB-JTQLQIEISA-N	197.326	0.504	0	40	ACAB	
CC[C@H](N)COCCOC	50181206	ZAYKMLLNJCLEPN-ZETCQYMHSA-N	147.218	0.387	0	40	ACAB	
C=CC(=O)N[C@@H]1CCCC[C@H]1O	52001916	SWQANPYTVJVWHT-HTQZYQBOSA-N	169.224	0.592	0	40	ACAB	
CC1(C)OC(=N)C=C1N	55125023	GYYYDHSYEVQVIU-UHFFFAOYSA-N	126.159	0.615	0	40	ACAB	
C[C@]1(O)CCCC[C@H]1N	60166801	GOMUTBIHKDUNDP-RQJHMYQMSA-N	129.203	0.639	0	40	ACAB	
CCC[C@H](C)NC(=O)c1cc(N)n[nH]1	70646849	IEEQJCLJUDSIEI-LURJTMIESA-N	196.254	0.910	0	40	ACAB	
CCCn1sc(NC)nc1=O	72226390	QFHVJIQLOAVNNY-UHFFFAOYSA-N	173.241	0.757	0	40	ACAB	
Cc1cnc(CN(C)[C@H]2CCNC2)o1	78878687	JOYVKSVKGVYZCF-VIFPVBQESA-N	195.266	0.777	0	40	ACAB	in-vitro
O=C(O)c1cc2n(c(=O)c1)CCS2	82385270	XZMFIALEMKMIID-UHFFFAOYSA-N	197.215	0.652	0	40	ACAB	
O=C(O)c1ccnc2ccnn12	82404713	RYOMVTAAOLUSFF-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
O=C1COC[C@H](F)C1	84310634	RBMXNKRHBPSMPK-SCSAIBSYSA-N	118.107	0.314	0	40	ACAB	
CC[C@@H](C)C(=O)NC[C@H]1CO1	95097083	CQGKVQWHMFAJRA-RQJHMYQMSA-N	157.213	0.548	0	40	ACAB	
NC[C@@H]1C[C@H]1CN1CCC(O)CC1	96509447	IOEVXPUGKSHJNR-IUCAKERBSA-N	184.283	0.038	0	40	ACAB	
O=C1CC2(CC2)CC(=O)N1	97758494	UTFUKFWLYMWWEI-UHFFFAOYSA-N	139.154	0.203	0	40	ACAB	
CC1(C)[C@@H]2CC[C@](C(N)=O)(C2)[C@@H]1O	100840156	UUBGCPAHCMEYAN-XSSZXYGBSA-N	183.251	0.659	0	40	ACAB	
O[C@@H]1C[C@@H]2CC[C@@H]1NC2	104615362	WTHAVLKCRJPDGR-LYFYHCNISA-N	127.187	0.119	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@@H]2CCC[C@H]21	107457357	KARONYXSIZOSBJ-XLPZGREQSA-N	169.224	0.849	0	40	ACAB	
O=C(O)C(C(=O)O)C1CCC1	141447018	FAMILBFBZCRHRZ-UHFFFAOYSA-N	158.153	0.572	0	40	ACAB	
C[C@@H](O)[C@@H]1CCCCO1	162113636	JSTOTKFHZZYCBV-RQJHMYQMSA-N	130.187	0.936	0	40	ACAB	
CC(C)Cc1nn(C)c(C(N)=O)c1N	164593148	UJHDMDWBKLTXKL-UHFFFAOYSA-N	196.254	0.300	0	40	ACAB	in-vitro
Cc1cc[n+]([BH2-][n+]2ccc(C)cc2)cc1	195794129	AKTFYEGLOOAGMR-UHFFFAOYSA-N	199.086	0.274	0	40	ACAB	
CS(=O)(=O)[C@H]1CC[C@H](C(=O)O)C1	216589086	FTMNQXBZXYNTNT-WDSKDSINSA-N	192.236	0.284	0	40	ACAB	
Nc1cc(C=O)cc(CC(=O)O)c1O	225721968	VTQABROMGAWTNG-UHFFFAOYSA-N	195.174	0.414	0	40	ACAB	
C[C@H]1[C@@H](N)C(=O)N1c1cccc(F)c1	225776250	UOYYHBOTQBEPPH-IMTBSYHQSA-N	194.209	0.888	0	40	ACAB	
O[C@@H]1COC[C@H]1N1CCCCCC1	238675485	GXAQJGZTWWCAFC-NXEZZACHSA-N	185.267	0.622	0	40	ACAB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O	1643377	MSPJNHHBNOLHOC-ZXZARUISSA-N	158.153	0.428	0	40	ACAB	
O[C@H](N1CC1)C(F)(F)F	1667874	LPSOHQGAOKSRTE-VKHMYHEASA-N	141.092	0.183	0	40	ACAB	
C[C@H]1CCCC[C@@]1(N)C(=O)O	1671081	CGJBDGZSTFAYRN-XPUUQOCRSA-N	157.213	0.979	0	40	ACAB	biogenic,in-vitro
N[C@H](CCO)c1ccco1	2530219	UCEDMXFZQPQWEQ-ZCFIWIBFSA-N	141.170	0.662	0	40	ACAB	in-vitro
CC(C)C[C@@H](C(=O)O)n1cnnn1	4384321	BKUJSTUQHJDMIX-LURJTMIESA-N	184.199	0.345	0	40	ACAB	
CC(C)CC(=O)N(C)CC(=O)O	5360037	GPFSWCRCPHKNBU-UHFFFAOYSA-N	173.212	0.576	0	40	ACAB	endogenous,in-man
Nc1ccccc1C(=O)NCCCO	6276718	YDFGUFMCWYGPJV-UHFFFAOYSA-N	194.234	0.381	0	40	ACAB	in-vitro
CC1(C)[C@@H]2CC[C@@](N)(C2)[C@@H]1N	19367617	QBNSDCDYOGZSDP-ZXFLCMHBSA-N	154.257	0.851	0	40	ACAB	
Cc1nc([C@H]2CCCN2)no1	19686294	RFIKUEFSGRDOMQ-ZCFIWIBFSA-N	153.185	0.803	0	40	ACAB	in-vitro
CNc1cncc(C2CCNCC2)n1	19686584	WZADJEQXNWGEAN-UHFFFAOYSA-N	192.266	0.985	0	40	ACAB	
CN[C@@H]1CN2CCC1CC2	20070621	UWBYHCLTULMDDX-MRVPVSSYSA-N	140.230	0.300	0	40	ACAB	in-vitro
Cc1[nH]ncc1CC(=O)O	20438969	ZYGUBLYBHLVTPW-UHFFFAOYSA-N	140.142	0.345	0	40	ACAB	
C[C@H]1CNC(C)(C)CN1	26899098	BHUBBXYEMNDWPZ-LURJTMIESA-N	128.219	0.346	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@@H]1CO	34077853	JFLVVCGMJYMWML-PHDIDXHHSA-N	115.176	0.106	0	40	ACAB	in-vitro
O=C(O)/C(F)=C\c1cnc[nH]1	38950690	HVHBPCATYMSEEE-ORCRQEGFSA-N	156.116	0.805	0	40	ACAB	
Nc1nc(Cl)nc(N2CCCC2)n1	42783589	YYZMMSGOQWEEQP-UHFFFAOYSA-N	199.645	0.707	0	40	ACAB	
CO[C@@H](CN)c1ccco1	43336581	WNWRQLNLIRNVFJ-ZETCQYMHSA-N	141.170	0.926	0	40	ACAB	
CC(C)[C@H]1C[C@@H](CO)OC1=O	52514039	SOXOWUYKYNZELJ-NKWVEPMBSA-N	158.197	0.566	0	40	ACAB	
CNC(=O)c1cccc(CCN)c1	53661531	YSSJGRJXMHDVSR-UHFFFAOYSA-N	178.235	0.547	0	40	ACAB	in-vitro
O=C(C1CCOCC1)N1CC[C@H](O)C1	61704086	QLYXQTUXFAMVAL-VIFPVBQESA-N	199.250	0.006	0	40	ACAB	
CC(C)NCc1cnc(N)nc1	62717393	VQAUPJIAECJFBW-UHFFFAOYSA-N	166.228	0.557	0	40	ACAB	
Cc1cc([C@@H](C)O)nn1C	72226155	RYDIKPRQABXLAG-ZCFIWIBFSA-N	140.186	0.782	0	40	ACAB	
CC(C)C(=O)Nc1ccc(=O)[nH]c1	74826344	HUTNYGYGQJMTMJ-UHFFFAOYSA-N	180.207	0.969	0	40	ACAB	
Cn1c(=O)n(C)c2c(C=O)cccc21	76634063	OXLOFSOJDORIKR-UHFFFAOYSA-N	190.202	0.690	0	40	ACAB	
NCc1cn2cccc2cn1	84253724	LNSFVMPWCUBUBF-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	
CNCCCN(C)C(=O)OC	87472532	SAPWQWMOIXIBJW-UHFFFAOYSA-N	160.217	0.294	0	40	ACAB	
CON(C)C(=O)c1nccs1	90556484	ARILZOAFLUMHJC-UHFFFAOYSA-N	172.209	0.777	0	40	ACAB	in-vitro
CCCN(C)C(=O)[C@@H]1CSCN1	96301093	RQLLSUVQTLENGB-ZETCQYMHSA-N	188.296	0.517	0	40	ACAB	
CCS(=O)(=O)C(F)(F)F	98210511	APIVKWBLJRMUDK-UHFFFAOYSA-N	162.132	0.941	0	40	ACAB	
OC[C@H]1[C@@H]2CC[C@H](C2)[C@H]1CO	100013237	YSVZGWAJIHWNQK-BGZDPUMWSA-N	156.225	0.633	0	40	ACAB	
Cn1cc2c(n1)C[C@@H]1CC[C@@H]2N1	110751034	VNLNGTFNFQIWJT-XPUUQOCRSA-N	163.224	0.769	0	40	ACAB	
CC(C)[C@H]1OCC1=O	144166124	VUZMYKBMBIIEIL-ZCFIWIBFSA-N	114.144	0.610	0	40	ACAB	
C[C@@H](O)[C@@H]1C[C@@H](F)CN1	216345997	PEWJKGJOICHTCR-PBXRRBTRSA-N	133.166	0.067	0	40	ACAB	
CC(C)n1cc(N)c(C(N)=O)n1	224452095	MRHYOJHSQNUWGF-UHFFFAOYSA-N	168.200	0.145	0	40	ACAB	
Cc1nsc(N2C[C@H]3C[C@H]2CO3)n1	306768038	YQRRGGVYCHZZPA-NKWVEPMBSA-N	197.263	0.824	0	40	ACAB	
Nc1c(=O)ccn2ccccc12	367610588	MRPJDUAUPHDSDN-UHFFFAOYSA-N	160.176	0.882	0	40	ACAB	
Cc1cn(C[C@H](O)C2CC2)nn1	899901734	UUAJRWJADYVLIG-QMMMGPOBSA-N	167.212	0.357	0	40	ACAB	
CC[C@@H]1CCC(=O)NC1=O	1612013	SZQUNAOZNFKTHM-RXMQYKEDSA-N	141.170	0.449	0	40	ACAB	
O=C(O)/C=C1/CCC(=O)O1	5029004	PAXZFOJFQRGLPZ-ARJAWSKDSA-N	142.110	0.292	0	40	ACAB	
CC(C)OCc1cn[nH]n1	5501075	KMHLXUFEHVQBIN-UHFFFAOYSA-N	141.174	0.730	0	40	ACAB	
CC(C)N(C)C(=O)[C@H]1CSCN1	19508163	SYJLGKRFPKRTMU-SSDOTTSWSA-N	188.296	0.516	0	40	ACAB	in-vitro
CNCCN1C[C@@H](C)O[C@H](C)C1	20071786	ZAMMKCCLXWJERE-RKDXNWHRSA-N	172.272	0.315	0	40	ACAB	
Cc1nc(N)sc1CN	21300387	JQDANESPYFQIBF-UHFFFAOYSA-N	143.215	0.492	0	40	ACAB	
Cc1cnc(N)c(O)c1C	21981833	VRJOICKBTZVPGL-UHFFFAOYSA-N	138.170	0.986	0	40	ACAB	
COc1cc2c(cc1O)[C@H](O)CNC2	24717926	IGBWWNWDPNGXOJ-SECBINFHSA-N	195.218	0.537	0	40	ACAB	
Cc1c[nH]c2nc[nH]c(=O)c12	26894780	GEXRTPPPJWUZFK-UHFFFAOYSA-N	149.153	0.560	0	40	ACAB	
CCCCOC[C@@H](O)CN	26894940	OQUPTZQPAWAAMK-ZETCQYMHSA-N	147.218	0.123	0	40	ACAB	
O=C(O)c1nnc(-c2ccncc2)o1	32008342	ORFIKHMDNVXLMQ-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	in-vitro
CC(C)C[C@@](C)(N)CN	33878153	JIWVNNBIBQCVCD-SSDOTTSWSA-N	130.235	0.709	0	40	ACAB	in-vitro
Nc1cccc([C@H](O)C(=O)O)c1	34128460	CSCYUKHWQGONIX-ZETCQYMHSA-N	167.164	0.387	0	40	ACAB	
O=C(O)c1ccc(O)c(CO)c1	34288727	QZCIFUSRAPIQJN-UHFFFAOYSA-N	168.148	0.583	0	40	ACAB	
C[C@H]1CNCCN1C[C@@H]1CCCO1	41202755	OLZONJQAOBYZMB-UWVGGRQHSA-N	184.283	0.459	0	40	ACAB	
NCc1ccc2c(c1)NCCO2	41579938	AWMFWEPHGJKMBR-UHFFFAOYSA-N	164.208	0.950	0	40	ACAB	
CCNC(=O)[C@H](C)NC(=O)[C@@H]1C[C@@H]1C	48312574	ZVIRMKHGAISKOU-BIIVOSGPSA-N	198.266	0.283	0	40	ACAB	
SC1=NNC(C2CC2)=NN1	49474183	VJENEXSXOCKQOX-UHFFFAOYSA-N	156.214	0.104	0	40	ACAB	
O=C1C[C@H](c2ccco2)CN1	58517581	BFCRVTRBKUOZPQ-LURJTMIESA-N	151.165	0.883	0	40	ACAB	
Cc1ncsc1[C@@H](N)C(=O)O	59690664	HEZKOJWSXGFURN-SCSAIBSYSA-N	172.209	0.536	0	40	ACAB	in-vitro
CC(C)(C)c1n[nH]c(CN)n1	61843827	UNQWFUIMLVPMKY-UHFFFAOYSA-N	154.217	0.561	0	40	ACAB	
CCc1nnc2n1C[C@@H](CNC)CC2	72226599	VXTWAJWDBOKEMM-MRVPVSSYSA-N	194.282	0.622	0	40	ACAB	
C1CO[C@H]2CNC[C@H]2C1	76571564	WROJPLVQVROESU-RQJHMYQMSA-N	127.187	0.385	0	40	ACAB	
CN(CC(=O)O)CC(=O)c1ccco1	79421876	HCKRTULCLCUECR-UHFFFAOYSA-N	197.190	0.479	0	40	ACAB	
OC[C@@H]1CNC[C@@H]1C(F)(F)F	79571436	FTCZDLFPXLYLEE-WHFBIAKZSA-N	169.146	0.377	0	40	ACAB	
OCc1cn(CC2CCC2)nn1	83841949	YQMAMLYEAMYURF-UHFFFAOYSA-N	167.212	0.571	0	40	ACAB	
NCCNCCC1CC1	83895417	PDEGKIXXNQQKTQ-UHFFFAOYSA-N	128.219	0.335	0	40	ACAB	
Nc1ccc(CC(=O)O)nc1	84236231	BTFMQJHJZHRYEM-UHFFFAOYSA-N	152.153	0.291	0	40	ACAB	
C[C@H]1CC[C@H]1CN	85632495	IAYACHHAXQZZTQ-WDSKDSINSA-N	99.177	0.991	0	40	ACAB	
CN(C)CCCn1cccc(N)c1=O	95098129	ZYRUDWDCGIMWBO-UHFFFAOYSA-N	195.266	0.382	0	40	ACAB	
O=c1[nH]cnc2scnc12	95830781	LCCSENBGKDLDAP-UHFFFAOYSA-N	153.166	0.380	0	40	ACAB	
Nc1cc2n(n1)CC1(CC1)CO2	96029472	YSTFBNSOAUQTHX-UHFFFAOYSA-N	165.196	0.638	0	40	ACAB	
COC(=O)/C=C/c1c[nH]c(C)n1	96675805	TZRKAWFSXBVBRY-ONEGZZNKSA-N	166.180	0.904	0	40	ACAB	
CCNC1(CC)COC1	98214188	BRXFTJQEDFFEPS-UHFFFAOYSA-N	129.203	0.775	0	40	ACAB	
CCOC[C@@H]1CNCc2ccnn2C1	103948434	DFIMHBLRQYIAIF-SECBINFHSA-N	195.266	0.639	0	40	ACAB	
CC(C)(C)OC(=O)N1CC2(C[C@@H]2N)C1	107188858	UNUOLJNMRCIQCY-ZETCQYMHSA-N	198.266	0.955	0	40	ACAB	
CON(C)C(=O)c1ncccn1	118607529	FUGJLHFTIKRNSG-UHFFFAOYSA-N	167.168	0.110	0	40	ACAB	
COCCCNCc1cn(C)nc1C	122257488	SHRYJXHJPPVWIN-UHFFFAOYSA-N	197.282	0.855	0	40	ACAB	
O=C1CC[C@H]1F	215774505	ZUKLTDVOKPCAIE-GSVOUGTGSA-N	88.081	0.687	0	40	ACAB	
CCn1ccnc1CN1CCOCC1	225522102	MKNCYWOQDWOMRB-UHFFFAOYSA-N	195.266	0.735	0	40	ACAB	
C[C@@H]1CC[C@@H](CCN)N1	225751427	HIFRDPONQUIBSC-RQJHMYQMSA-N	128.219	0.476	0	40	ACAB	
COCCN1CC[C@H]2CNCC[C@H]21	247849718	OFMIQJWHDFONQZ-VHSXEESVSA-N	184.283	0.317	0	40	ACAB	
O=C1N=C(Cl)N=C2N=CC=C12	306505369	FJCOYPXGOKGJKP-UHFFFAOYSA-N	167.555	0.531	0	40	ACAB	
O[C@H]1C[C@@H]2CC[C@H](C1)C21OCCO1	307258370	FPZARQSEVWGCES-AYMMMOKOSA-N	184.235	0.910	0	40	ACAB	
CN(C)C[C@@H](O)COCc1ccco1	158001	SMBXJZFFUCGIIS-SECBINFHSA-N	199.250	0.719	0	40	ACAB	in-vitro
Sc1nncn1-c1cccnc1	321907	HYAQFLRHPHXTSN-UHFFFAOYSA-N	178.220	0.951	0	40	ACAB	
O=C(O)[C@@H](CO)c1ccc(F)cc1	1704537	BVSOZWONZNWQQX-QMMMGPOBSA-N	184.166	0.986	0	40	ACAB	
CCOC(=O)c1cc(C)n(CO)n1	3849408	CFBSZUMUHUAESC-UHFFFAOYSA-N	184.195	0.318	0	40	ACAB	
C[C@H](SCC(=O)O)C(=O)O	6850642	UEHXJEXLYJVLTJ-VKHMYHEASA-N	164.182	0.277	0	40	ACAB	
NC[C@H](O)c1ccncc1	15020719	XYIUAYKSHAYZDY-ZETCQYMHSA-N	138.170	0.074	0	40	ACAB	in-vitro
NN[C@H]1C[C@@H]2CC[C@H]1C2	19170062	LVNOTBRXUIUZQB-VQVTYTSYSA-N	126.203	0.638	0	40	ACAB	
C/C(=C\[N+](=O)[O-])N(C)C	20366242	JKDKRCQFQLHTNV-SNAWJCMRSA-N	130.147	0.686	0	40	ACAB	
Cc1nn(CC(=O)O)c(C)c1CN	20397163	YCYSQSRXBRUUDD-UHFFFAOYSA-N	183.211	0.043	0	40	ACAB	
O=Cc1cn2ccncc2n1	20440579	YJBCAVPRXDSHGZ-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	in-vitro
CSc1cnnc(N)c1	30678126	MTBKONLQXIFBGB-UHFFFAOYSA-N	141.199	0.781	0	40	ACAB	
Cn1c(=O)oc2cc(C=O)ccc21	33824869	VNHQFRPZBXFNTO-UHFFFAOYSA-N	177.159	0.944	0	40	ACAB	in-vitro
Cc1cnc(N2CCNCC2)nc1	34581135	ZXPTZVHHGCYNHT-UHFFFAOYSA-N	178.239	0.195	0	40	ACAB	
NC(=O)c1ccn(-c2ccccc2)n1	37404471	NNHQFKJWBLHANC-UHFFFAOYSA-N	187.202	0.971	0	40	ACAB	in-vitro
CCc1cc(C(=O)CC(=O)OC)no1	48623141	LFYKZQZPUWEXSJ-UHFFFAOYSA-N	197.190	0.983	0	40	ACAB	
CC[C@H](O)COCCOC	50182192	DDVVHCUAYLSHIH-ZETCQYMHSA-N	148.202	0.420	0	40	ACAB	
COC(=O)C[C@H](N)C1CCOCC1	52175680	FWKMEQGAOKEJOT-QMMMGPOBSA-N	187.239	0.303	0	40	ACAB	
N=C1C(=O)Nc2c1cccc2C(N)=O	68561912	KMSPLPUIYYYTSB-UHFFFAOYSA-N	189.174	0.105	0	40	ACAB	
Cc1nc2cc(=O)[nH]n2c(C)c1CN	68591672	MAKLZWUAMGJCNL-UHFFFAOYSA-N	192.222	0.098	0	40	ACAB	
C[S@](=O)c1cc(Cl)ncn1	71863625	QDRURMWVYNFDNE-SNVBAGLBSA-N	176.628	0.867	0	40	ACAB	
CNCC(C)(C)C(=O)OC	75537575	CVDOMJHQKVAACI-UHFFFAOYSA-N	145.202	0.405	0	40	ACAB	
CN1CC[C@H](CCC(=O)O)C1	82405973	CCORADZIMOQBJM-ZETCQYMHSA-N	157.213	0.803	0	40	ACAB	
Cn1cc2c(n1)CCC[C@@H]2N	82408045	NKDOKIULLAFEID-ZETCQYMHSA-N	151.213	0.756	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H](N)CS1	82411687	DEBGAXRZVZMWSF-RFZPGFLSSA-N	117.217	0.839	0	40	ACAB	
O=C1CNCN1Cc1ccccc1	84444380	MVHBCOMVEOIOSQ-UHFFFAOYSA-N	176.219	0.576	0	40	ACAB	in-vitro
CC(=O)C(C)(C)S(C)(=O)=O	87224172	SNHLHGUSALMEFQ-UHFFFAOYSA-N	164.226	0.399	0	40	ACAB	
N[C@@]1(c2ccccc2)CCC(=O)NC1	88190047	GQXNAQVGQWRIEI-NSHDSACASA-N	190.246	0.751	0	40	ACAB	
C[C@@H]1C[C@H]1C(=O)N1C[C@H]2CCN[C@H]2C1	96054087	VPBJOVRGZOHRMC-KYXWUPHJSA-N	194.278	0.463	0	40	ACAB	
c1cnc2c(NC3CC3)ncnc2n1	96515771	ZQNIPQYGKLTSRI-UHFFFAOYSA-N	187.206	0.994	0	40	ACAB	
CO[C@H]1COCC[C@H]1CC(=O)O	98103167	LEFWSQJPXUUBOH-BQBZGAKWSA-N	174.196	0.513	0	40	ACAB	
O=C(O)c1nncn1C1CC1	107325818	OMDHLBCOZZZQIC-UHFFFAOYSA-N	153.141	0.311	0	40	ACAB	
COCc1cc(C(=O)O)n(C)c1	108367675	NRGGCFTUKSHJPX-UHFFFAOYSA-N	169.180	0.870	0	40	ACAB	
COC(=O)[C@@]12CNCC[C@@H]1C2	141008359	JMMJRILZEANEKT-SVRRBLITSA-N	155.197	0.159	0	40	ACAB	
COc1nccc(N)c1OC	143550294	KIEXDHKQOYSQJO-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	
COC(=O)[C@]1(C)CC[C@H](O)C1	149295732	XVJANIDHZGJFDQ-POYBYMJQSA-N	158.197	0.711	0	40	ACAB	
CCC1(CC)C[C@@]1(N)C(=O)O	196426763	MDPFHBQGCZZIFF-MRVPVSSYSA-N	157.213	0.979	0	40	ACAB	
O=Cc1nccc(OC2COC2)n1	256049918	BYVIONAATFCFFF-UHFFFAOYSA-N	180.163	0.067	0	40	ACAB	
O=c1cc([C@H]2CCCN2)cn[nH]1	256050353	DSSVJUGQNBAXLM-SSDOTTSWSA-N	165.196	0.194	0	40	ACAB	
COC(=O)[C@@H]1CC12CCN(C)CC2	261107086	CLILHEWSFIAVQE-QMMMGPOBSA-N	183.251	0.891	0	40	ACAB	
CC(=O)N1CCC(F)(F)[C@H](N)C1	606302449	OWICMKDXWQHKJN-ZCFIWIBFSA-N	178.182	0.201	0	40	ACAB	
CCN(CC)CC(=O)N1CCCC1=O	191118	CZAPYALYGFSGGY-UHFFFAOYSA-N	198.266	0.477	0	40	ACAB	
COC(=O)C[C@@H]1COC(C)(C)O1	396119	AEMMCWMMNLSHFT-ZCFIWIBFSA-N	174.196	0.701	0	40	ACAB	
COc1ccc2c(c1)[C@H](O)OC2=O	3847616	KZIXGEBNIHRZHI-SECBINFHSA-N	180.159	0.857	0	40	ACAB	
OCc1nccn1C(F)F	3888592	XDBVTLKZYRPEBI-UHFFFAOYSA-N	148.112	0.771	0	40	ACAB	in-vitro
Cc1cc(N)ccc1-n1nnnc1C	4171040	XCNVUMGXGSVBQM-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	
CC[C@H]1C[C@@]1(N)C(=O)O	5954536	RLHIWMRQDUCBDO-NJGYIYPDSA-N	129.159	0.198	0	40	ACAB	in-vitro
O=C(O)c1ccc(CNCCO)cc1	10473834	TVRUEJGLPHUYKB-UHFFFAOYSA-N	195.218	0.467	0	40	ACAB	
NC[C@]1(C(=O)O)CC12CCCC2	13643086	OOVXSRNSUMYRGO-VIFPVBQESA-N	169.224	0.980	0	40	ACAB	
Cc1ccnn1CCO	13999712	VSBZIHLXVFHREW-UHFFFAOYSA-N	126.159	0.184	0	40	ACAB	
COCC1=CC(C)=NC2=NN=C(N)[C@@H]12	17064482	PPXKHCHEYRENKN-SSDOTTSWSA-N	192.222	0.334	0	40	ACAB	
O[C@H]1[C@H]2CC[C@H](C2)[C@H]1O	18080519	HNMVZUWXQLASRL-UMRXKNAASA-N	128.171	0.138	0	40	ACAB	
CNC(=O)[C@H]1CCC[C@H](C)N1	19434500	IJZPHJGVLWMUSY-NKWVEPMBSA-N	156.229	0.263	0	40	ACAB	
C[C@@H]1Cc2ccccc2N1C(=O)CO	21952235	IBFATXRODHAWII-MRVPVSSYSA-N	191.230	0.957	0	40	ACAB	in-vitro
C/C=C/[C@@H](O)CC(=O)O	31161983	OFCNGPVEUCUWSR-WVSAJJKCSA-N	130.143	0.398	0	40	ACAB	biogenic,in-vitro
CN(Cc1ccsc1)C(=O)CN	35126882	KGNDSBSDJGSNOW-UHFFFAOYSA-N	184.264	0.665	0	40	ACAB	
CC[C@H](C)[C@@H](N)CN	35676917	RZPLEXWIJYXQKX-WDSKDSINSA-N	116.208	0.319	0	40	ACAB	
CN(C)c1ccncc1C=O	35975593	UZSVPQHBQXBRCF-UHFFFAOYSA-N	150.181	0.960	0	40	ACAB	in-vitro
COC(=O)[C@]1(N)CC12CCCC2	39058744	JBDCSYPSAMOEKX-SECBINFHSA-N	169.224	0.821	0	40	ACAB	
CN1CCN[C@@H](C(C)(C)C)C1	39113571	JUYGOAGUPDFXFA-MRVPVSSYSA-N	156.273	0.936	0	40	ACAB	
CONC(=O)c1ccccc1N	39219582	VEBOWXZBIOQECE-UHFFFAOYSA-N	166.180	0.560	0	40	ACAB	
CN1CC[C@@H](NC2CC2)C1	61984462	ZLPQXJJWUZUXAX-MRVPVSSYSA-N	140.230	0.443	0	40	ACAB	
CCN(CC)C(=O)[C@H]1CCNC1	62112001	OSJGEWADJWXNIF-QMMMGPOBSA-N	170.256	0.464	0	40	ACAB	
CC(C)CN1CCC[C@@H](N)C1=O	70061701	CCAJCZITWZQIEL-MRVPVSSYSA-N	170.256	0.592	0	40	ACAB	
Cc1noc(-c2ccnc(NN)c2)n1	70451554	QQKSDEKEXVLYKT-UHFFFAOYSA-N	191.194	0.726	0	40	ACAB	
CC(C)NC(=O)c1cc(N)n[nH]1	70646780	RHWDZDKNCJZAGX-UHFFFAOYSA-N	168.200	0.130	0	40	ACAB	
Cn1cnc2c(C(=O)O)nccc21	74307714	KQOZUKJBLWXWHX-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	
Cc1coc(CN)n1	82522221	XPSASGPURGEDTD-UHFFFAOYSA-N	112.132	0.442	0	40	ACAB	
c1cnnc([C@H]2CNCCCO2)c1	82871445	UVAGDLAFTJDZNE-SECBINFHSA-N	179.223	0.528	0	40	ACAB	
CCn1nc2c(c1N)CCC2	83740175	JCSTZHRHGHKPAO-UHFFFAOYSA-N	151.213	0.974	0	40	ACAB	in-vitro
CC1(C)CCC[C@]12NC(=O)NC2=O	83825770	NTIBUKKLSXENLG-SECBINFHSA-N	182.223	0.775	0	40	ACAB	in-vitro
C[C@@H]1CC[S@](=O)CCN1	85318100	QPIBDXWIHXCSIZ-HZGVNTEJSA-N	147.243	0.117	0	40	ACAB	in-vitro
C[C@@H]1OCC[C@H]1NCc1ccnn1C	95431679	DCKMTJMDQQJKPF-WCBMZHEXSA-N	195.266	0.687	0	40	ACAB	
Cn1cc(N)c(SCC(=O)O)n1	95836794	HWDDHCPQLMKQSB-UHFFFAOYSA-N	187.224	0.179	0	40	ACAB	
Cn1nc(C2CC2)c(N)c1N	96527786	NHWCHORZQHLCMK-UHFFFAOYSA-N	152.201	0.462	0	40	ACAB	
OCCCc1ncc[nH]1	104399979	ISPIHWORPMENMZ-UHFFFAOYSA-N	126.159	0.335	0	40	ACAB	
Cc1cc2[nH]ccn2n1	104680415	YEJHFPBTDBQKNS-UHFFFAOYSA-N	121.143	0.971	0	40	ACAB	
CN(C)c1cc(N)ccc1CC(=O)O	165705042	KMPWSYOSBOUTQV-UHFFFAOYSA-N	194.234	0.962	0	40	ACAB	
C[C@@H]1COc2c(C=O)cnn2C1	212239740	NZKLSKMPDHHGDG-LURJTMIESA-N	166.180	0.724	0	40	ACAB	
Cc1ncc(CN[C@@H](C)C(=O)O)cn1	218750056	VMWAJWVCAFVBQA-LURJTMIESA-N	195.222	0.348	0	40	ACAB	
CN(C)CCCN[C@@H]1CCC[C@H]1N	218871084	SQEODZLPHMRPCS-NXEZZACHSA-N	185.315	0.408	0	40	ACAB	
Nc1nnc(OCc2ccccc2)[nH]1	225970233	FDQBQSNAUDKFPK-UHFFFAOYSA-N	190.206	0.966	0	40	ACAB	
Nc1nc(N)nc(-c2ccncc2)n1	73280	OCBCFXNEEQDQGV-UHFFFAOYSA-N	188.194	0.098	0	40	ACAB	in-vitro
C[C@@H]1CN(C2=NCCN2)C[C@@H](C)O1	152795	SPHOJUFJKJJFIR-HTQZYQBOSA-N	183.255	0.055	0	40	ACAB	
Cc1cc(=O)[nH]c(=S)n1CCO	481094	HIGSNHWWZYCOCW-UHFFFAOYSA-N	186.236	0.207	0	40	ACAB	
COCCCOC	2512222	UUAMLBIYJDPGFU-UHFFFAOYSA-N	104.149	0.669	0	40	ACAB	
C[C@H]1[N+]([O-])=[N+]([O-])C1(C)C	3141001	NNFXLVRVLTWVKK-SCSAIBSYSA-N	130.147	0.640	0	40	ACAB	
CCCC[C@@H](O)CCO	3616370	HTXVEEVTGGCUNC-SSDOTTSWSA-N	132.203	0.920	0	40	ACAB	
COc1ccccc1CNC(=O)CN	11956691	PICWHHPJIJODTF-UHFFFAOYSA-N	194.234	0.270	0	40	ACAB	
CC[C@H](C(=O)O)n1ccc(C(=O)O)n1	12396899	VJGFJPMMQPBYTJ-ZCFIWIBFSA-N	198.178	0.617	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@@H]2NCCC[C@H]21	16082683	FGENKZYTIJQYAF-YIZRAAEISA-N	154.257	0.866	0	40	ACAB	
O[C@H]1CCN[C@@H](C2CC2)C1	18879301	ZHJOIISPSJWGHQ-JGVFFNPUSA-N	141.214	0.509	0	40	ACAB	
CNCC(=O)N1CCC(C)CC1	19476544	VYHCZXRDPQWGLL-UHFFFAOYSA-N	170.256	0.464	0	40	ACAB	
CCCNCCC(=O)OC	19736925	GDEQTSGNHQHPLZ-UHFFFAOYSA-N	145.202	0.549	0	40	ACAB	
Cc1noc(CCCC(=O)O)n1	20593827	BOUBQXLSWMTHTF-UHFFFAOYSA-N	170.168	0.785	0	40	ACAB	
COC(=O)/C=C(/CN(C)C)OC	31624155	BUTXFWOZFVEDCZ-ALCCZGGFSA-N	173.212	0.251	0	40	ACAB	
N[C@H]1CCN(Cc2ccccc2)C1=O	39947583	PYQJCASYSZKDLN-JTQLQIEISA-N	190.246	0.746	0	40	ACAB	in-vitro
Cn1cc([C@@H]2C[C@@H]2CN)cn1	54587034	KWOSURSYQZBUNY-HTRCEHHLSA-N	151.213	0.482	0	40	ACAB	
CC(=O)Nc1nc(O)ncc1C	59583868	VYOGUECZYCRVNM-UHFFFAOYSA-N	167.168	0.449	0	40	ACAB	
CC(=O)NC1(C(=O)O)CCC1	70453730	NJZPXWBRHBULJZ-UHFFFAOYSA-N	157.169	0.130	0	40	ACAB	
C[C@@H]1CNCCN1Cc1cncs1	72203316	LTCWXQWDPXVIGY-MRVPVSSYSA-N	197.307	0.937	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@@H]1c1ccccc1F	72228287	XMCWSCUQKJEEJL-IUCAKERBSA-N	194.209	0.666	0	40	ACAB	
Cc1noc2c1C1=NCCN1C(=O)N2	72397500	UULBAEDNXXPSHE-UHFFFAOYSA-N	192.178	0.591	0	40	ACAB	
CO[C@@H]1C[C@H](N)C1(C)C	74941879	JMQMEXCEVGRIOY-NTSWFWBYSA-N	129.203	0.759	0	40	ACAB	in-vitro
C1C[C@H]2OCC[C@H]2N1	76570303	SSOZXXUSHMYCRH-PHDIDXHHSA-N	113.160	0.137	0	40	ACAB	
C[C@@](CO)(NC(=O)NC1CC1)C1CC1	79058494	HYYLZQGYQFWKHI-JTQLQIEISA-N	198.266	0.609	0	40	ACAB	
N[C@@H](CO)c1cc(Cl)ccn1	82399830	JTYYOJIFZABMKM-LURJTMIESA-N	172.615	0.727	0	40	ACAB	
C1NC[C@H]2CSC[C@H]12	82411096	IELORWUAPRVYLB-WDSKDSINSA-N	129.228	0.569	0	40	ACAB	
CO[C@H]1CNC[C@@H](CCC(=O)O)C1	95347929	ALLFEUSEIXVTKM-JGVFFNPUSA-N	187.239	0.476	0	40	ACAB	
O=C(O)C1CC(C2OCCO2)C1	95630177	CZDUCNYZSJALNE-UHFFFAOYSA-N	172.180	0.470	0	40	ACAB	
C[C@@H]([C@@H](O)C1CC1)S(C)(=O)=O	96519370	LDZFVEVFPCSESG-CAHLUQPWSA-N	178.253	0.190	0	40	ACAB	
C[C@H](O[C@@H]1CCCNC1)C(=O)O	96529891	NPJQWJDCQRKUMQ-NKWVEPMBSA-N	173.212	0.228	0	40	ACAB	
COC1(C(=O)O)CCC(=O)CC1	218604755	MMINGCURSZNMNO-UHFFFAOYSA-N	172.180	0.599	0	40	ACAB	
Cn1ccc(-c2nnc(N)s2)n1	231907452	FOBWSOVWUJQCLG-UHFFFAOYSA-N	181.224	0.521	0	40	ACAB	
CC1=C(C(=O)O)CCC(=O)N1	238190605	SUCYKLJZHACEOA-UHFFFAOYSA-N	155.153	0.255	0	40	ACAB	
O=C1NCC[C@@H]2[C@@H]1N[C@@H]1CCCC[C@H]21	247833488	LTPHXTBFEHIJRL-RGOKHQFPSA-N	194.278	0.653	0	40	ACAB	
CCCn1cc(C(=O)NCC)c(N)n1	1548919115	FDOITLZDYMLUAK-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	
OC[C@@H]1CCCC[C@H]1O	1436123	OHWMJHMSUDKMGL-NKWVEPMBSA-N	130.187	0.530	0	40	ACAB	in-vitro
NC1=N[C@@H]1C(=O)Nc1ccccc1	4127092	PQWDWLKTBBPFKT-ZETCQYMHSA-N	175.191	0.365	0	40	ACAB	
Cc1[nH]ncc1CCCN	4262642	BYGCQGLHPCERCH-UHFFFAOYSA-N	139.202	0.609	0	40	ACAB	in-vitro
NC(=O)C(=S)Nc1ccccc1	4358287	OXZFBJIZFIIAKX-UHFFFAOYSA-N	180.232	0.911	0	40	ACAB	
O=C([C@@H]1CSCN1)N1CCCC1	13818581	MXFNWPPVROZZOY-ZETCQYMHSA-N	186.280	0.271	0	40	ACAB	in-vitro
CCOC(=O)c1c(O)cc(O)cc1O	14775716	UBOJATHNUASNAV-UHFFFAOYSA-N	198.174	0.980	0	40	ACAB	biogenic,in-vitro
NC[C@]1(O)CCc2ccc(F)cc21	19727343	XVKDJDCBVTYRIC-SNVBAGLBSA-N	181.210	0.918	0	40	ACAB	
NCCCNCc1ccco1	19736924	CJYLPHZWTNERHX-UHFFFAOYSA-N	154.213	0.718	0	40	ACAB	
CCc1cc(C(=O)O)nc(=O)[nH]1	26438660	VNTHRVZRTNLCKU-UHFFFAOYSA-N	168.152	0.031	0	40	ACAB	
CCc1ncc(CO)[nH]1	26895972	FTWATMWYBQVYGG-UHFFFAOYSA-N	126.159	0.464	0	40	ACAB	
CCNc1cc(=O)[nH]cn1	32177974	FTIYBOCSNWXXSM-UHFFFAOYSA-N	139.158	0.202	0	40	ACAB	
C[C@@H]1CC(=O)CCN1C	32301912	YLRRFARMTNWZKA-ZCFIWIBFSA-N	127.187	0.670	0	40	ACAB	in-vitro
NC(=O)[C@@H]1Cc2ccccc2O1	32780815	OFZCBRZVCBEWDM-QMMMGPOBSA-N	163.176	0.475	0	40	ACAB	
CCOc1cnc[nH]c1=O	33854913	UHKRHNIGJXUSMF-UHFFFAOYSA-N	140.142	0.169	0	40	ACAB	
COCC[C@H](C)C(=O)O	34319315	AJZOYSGAEPJFKH-YFKPBYRVSA-N	132.159	0.744	0	40	ACAB	in-vitro
C[C@@]12CCC[C@H]1C(=O)N2	34448101	DEJVPMSSMCLVSG-CAHLUQPWSA-N	125.171	0.675	0	40	ACAB	
CCOC(=O)CCSCCO	36335889	GIXSELUYNIOQCQ-UHFFFAOYSA-N	178.253	0.665	0	40	ACAB	
COCCc1cc(N)n(C)n1	36938115	AKXFFMCJCUWAEW-UHFFFAOYSA-N	155.201	0.191	0	40	ACAB	in-vitro
CC(C)(C)NC(=O)[C@@H]1C[C@H]1C(=O)O	37461273	ZTQMMVBDOCKNIL-PHDIDXHHSA-N	185.223	0.622	0	40	ACAB	
O=C1Cc2ccc(O)cc2O1	39136340	TYKJBKYXUNXYFS-UHFFFAOYSA-N	150.133	0.854	0	40	ACAB	biogenic
CCCOCCO[C@H]1CCNC1	42776112	RZCDRMBJMUZIIP-VIFPVBQESA-N	173.256	0.792	0	40	ACAB	
CS(=O)(=O)c1ccc(C=O)s1	43827972	HIQYRHNJVSDOTH-UHFFFAOYSA-N	190.245	0.964	0	40	ACAB	
CN1[C@H]2CC[C@@H]1CC(CO)C2	45331741	BIGDJAVQKHVADY-CBLAIPOGSA-N	155.241	0.852	0	40	ACAB	
O[C@@H]1CCCC[C@H]1NC1CCNCC1	52001661	UNARILAXECBSHT-GHMZBOCLSA-N	198.310	0.632	0	40	ACAB	
C[C@@H](O)CNCC1CCOCC1	52172076	IKDRJRRPXBJULT-MRVPVSSYSA-N	173.256	0.383	0	40	ACAB	
COC(=O)[C@@H]1CC(F)(F)CCN1	59186338	FMLQYMJXPOGPBV-YFKPBYRVSA-N	179.166	0.547	0	40	ACAB	
NCc1cnc(Br)cn1	82391525	FLJGCAZQPNJGEY-UHFFFAOYSA-N	188.028	0.698	0	40	ACAB	in-vitro
O=Cc1ccc2c(c1)NC(=O)C2	82405221	QLGVTXYFXZTQTJ-UHFFFAOYSA-N	161.160	0.994	0	40	ACAB	
NCc1cc2n(n1)CCCC2	82841160	OBGJBMOLTSESKQ-UHFFFAOYSA-N	151.213	0.678	0	40	ACAB	
CC(C)(C)[C@@H]1CNC[C@H]1C(=O)O	82855596	UCEHTEAQHNNCEA-RNFRBKRXSA-N	171.240	0.953	0	40	ACAB	
NC(=S)c1cncc(F)c1	83339635	SQPAPSBWERDQTR-UHFFFAOYSA-N	156.185	0.855	0	40	ACAB	
CCN1C(=O)C[C@H](C(=O)O)[C@@H]1C	84332023	IZRLCDDAOYEKPN-WDSKDSINSA-N	171.196	0.328	0	40	ACAB	
CCOc1ncc(C(=O)O)cn1	85652872	FQASPYCVGVQZSQ-UHFFFAOYSA-N	168.152	0.574	0	40	ACAB	
O=C(O)c1cncc(-n2ccnc2)n1	85680895	NPBMCKRIOUAIES-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
CO[C@@H](C)[C@H](O)C1CC1	86575573	ZSFCMPASETVXIA-FSPLSTOPSA-N	130.187	0.792	0	40	ACAB	
CN[C@@H](C(=O)OC)C1CCC1	87585351	QEBPYPMKUHHANR-SSDOTTSWSA-N	157.213	0.548	0	40	ACAB	
O=C1N=C(O)C[C@@]1(O)C(F)(F)F	96509643	UHKFFBOLWWTCNP-BYPYZUCNSA-N	183.085	0.167	0	40	ACAB	
CCCCN1CCN(C[C@@H](C)N)CC1	96523930	GXONJZCVADESOI-LLVKDONJSA-N	199.342	0.751	0	40	ACAB	
Nc1cc(-c2cnccn2)n[nH]1	96525883	UQAWLGFAXHSYPC-UHFFFAOYSA-N	161.168	0.449	0	40	ACAB	
CCn1[nH]c(=O)c2ccccc2c1=O	98086381	MUCXJDOBCBACJR-UHFFFAOYSA-N	190.202	0.710	0	40	ACAB	
CC[C@@H]1CCNCCO1	104703173	URFOOSOJMPEOTG-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	
CO[C@H]1CCNC[C@@H]1F	107272508	NKLOYRQCMQNZOI-WDSKDSINSA-N	133.166	0.333	0	40	ACAB	
O=C1NCCC[C@@H]1Oc1ccccn1	208115469	LVKXHHYZPSLJPT-QMMMGPOBSA-N	192.218	0.739	0	40	ACAB	
COC(=O)[C@H]1CCc2nn(C)cc21	225796051	PUVYTSSJKURBLL-LURJTMIESA-N	180.207	0.623	0	40	ACAB	
CNc1cncc2cn[nH]c(=O)c12	242718289	XIAUHSUSOHIIME-UHFFFAOYSA-N	176.179	0.360	0	40	ACAB	
COC(=O)Cn1nc(C)cc1O	260838174	YCYXOTWRMFERPB-UHFFFAOYSA-N	170.168	0.070	0	40	ACAB	
Cc1nc(CN(C)[C@H]2CC[C@H]2O)no1	585297854	LDXFRBKECSQWBO-JGVFFNPUSA-N	197.238	0.333	0	40	ACAB	
O=C1NCC[C@]12CC[C@H](CO)C2	953119735	MXLOOUYJRLQLPX-CBAPKCEASA-N	169.224	0.285	0	40	ACAB	
C[C@]1(O)CC[C@@H]1NCC1CCOCC1	1775996208	APLAWXNMDYCHGC-QWRGUYRKSA-N	199.294	0.916	0	40	ACAB	
O=C1CCCC[C@H]1O	404422	ODZTXUXIYGJLMC-RXMQYKEDSA-N	114.144	0.490	0	40	ACAB	in-vitro
CCCS(=O)(=O)N1CCCC1	1732380	OFHXXQISSLUHJI-UHFFFAOYSA-N	177.269	0.822	0	40	ACAB	
C/C=C(\C)CO	2037668	NEJDKFPXHQRVMV-HWKANZROSA-N	86.134	0.945	0	40	ACAB	endogenous,in-man
NCc1ccc(O)cc1F	2524620	VPSAMJPQAGOBGM-UHFFFAOYSA-N	141.145	0.990	0	40	ACAB	in-vitro
COc1ccc(CCNC(N)=O)cc1	3635276	HMHATGJEFZCVSI-UHFFFAOYSA-N	194.234	0.906	0	40	ACAB	in-vitro
C[C@@H]1CC[C@@](N)(C(=O)O)C1	3650792	APKKGYQCZMFHHP-VDTYLAMSSA-N	143.186	0.589	0	40	ACAB	
Cc1nnc(SCC(=O)O)n1C	4294300	CKFUZXUQZMIPKG-UHFFFAOYSA-N	187.224	0.300	0	40	ACAB	
CCOC(=O)C(C#N)=CN(C)C	5195104	RZEPXNTYHXGQOO-UHFFFAOYSA-N	168.196	0.519	0	40	ACAB	
C[C@@H]1CC[C@@H](C)S1(=O)=O	12173676	SHTXSOQYINWPDN-PHDIDXHHSA-N	148.227	0.972	0	40	ACAB	
CCOC(=O)NC/C=C\CO	17176788	PYFSHSLWJJRPKR-ARJAWSKDSA-N	159.185	0.281	0	40	ACAB	
N[C@@H](C/C=C\Br)C(=O)O	17283830	XVYWAQBLYWQUNU-HNHRSYQESA-N	194.028	0.697	0	40	ACAB	
O=c1nc2[nH]ccc2c[nH]1	18554479	MXQACMJEKYMFOM-UHFFFAOYSA-N	135.126	0.251	0	40	ACAB	in-vitro
CNC(=O)COc1ccc(C=O)cc1	19478086	OMBQRGCYHSVMHE-UHFFFAOYSA-N	193.202	0.624	0	40	ACAB	
CCO[C@@H]1CCC[C@@H]1N	23071759	ZCWPDNKNXPVPDM-NKWVEPMBSA-N	129.203	0.903	0	40	ACAB	
C1CN[C@H]2CCC[C@H]2NC1	24513120	ZEYLCXHQMKGZCD-OCAPTIKFSA-N	140.230	0.490	0	40	ACAB	
C1CN(CN2CCC2)C1	32218098	QSEXZOMYNWRHJS-UHFFFAOYSA-N	126.203	0.355	0	40	ACAB	
CS[C@H](C)CN	43514746	PJHRMQPEENZCPK-SCSAIBSYSA-N	105.206	0.697	0	40	ACAB	in-vitro
CC(=O)NCc1ccc(N)cn1	44831855	PUVXIRSGVUOXFQ-UHFFFAOYSA-N	165.196	0.300	0	40	ACAB	
COc1cc(N)ccc1-n1cnnc1	54405056	ZFHANHRIWNEYOZ-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
Nc1ccncc1N1CCNCC1	62152999	OPGSGWQRAGOEQU-UHFFFAOYSA-N	178.239	0.073	0	40	ACAB	
Nc1cc(C(=O)N2CCCC2)[nH]n1	70646769	BJKVSUIDKXKMLJ-UHFFFAOYSA-N	180.211	0.228	0	40	ACAB	
OCc1nnc(Br)s1	71051617	NOACDUMFCRKIMP-UHFFFAOYSA-N	195.041	0.793	0	40	ACAB	
NCCO[C@H](C(=O)O)c1ccccc1	72417733	XWTFTXOZJDAXRO-VIFPVBQESA-N	195.218	0.788	0	40	ACAB	
CC(=O)N(C[C@H]1CCNC1)C(C)C	79438137	SUDXAYWTQPZJHQ-JTQLQIEISA-N	184.283	0.853	0	40	ACAB	
OCc1cc2c(cn1)OCCO2	85210009	MTZSLQPBGNIKBC-UHFFFAOYSA-N	167.164	0.345	0	40	ACAB	
O=CC(=O)c1ccc(C=O)cc1C=O	87492635	YFDZGZWWTPSTAV-UHFFFAOYSA-N	190.154	0.693	0	40	ACAB	
OC[C@H]1C[C@@H](C(F)(F)F)CN1	88613765	TYOZTYVVWHZEFK-RFZPGFLSSA-N	169.146	0.519	0	40	ACAB	
CC(C)C[C@@H]1Cn2nncc2C(=O)N1	91690507	NHVRXIOQJXUVTO-SSDOTTSWSA-N	194.238	0.436	0	40	ACAB	
C1CN2CCCC2(Cc2nnn[nH]2)C1	95102004	KDVANUJFEAFGIJ-UHFFFAOYSA-N	193.254	0.371	0	40	ACAB	
COC(=O)[C@@H](C)O[C@H]1CCCNC1	215550753	RIYNWZCIAMCKLN-SFYZADRCSA-N	187.239	0.317	0	40	ACAB	
Cc1cc(C=O)c(C)n1NC=O	226033485	SHMQQJJAXLNGAH-UHFFFAOYSA-N	166.180	0.617	0	40	ACAB	
CO[C@H]1CC[C@H]1N	238856676	WUELCKYQWFSJNE-UHNVWZDZSA-N	101.149	0.123	0	40	ACAB	
NC(=O)[C@@H]1CCCN[C@@H]1C(F)(F)F	252487301	HTXWAGXPKJLORS-UHNVWZDZSA-N	196.172	0.402	0	40	ACAB	
Nc1cc2c(cc1Cl)C(=O)NC2=O	93540	IQKKTRRHCGJXKQ-UHFFFAOYSA-N	196.593	0.806	0	40	ACAB	
CC1(C)CN1	1561543	FGRJGEWVJCCOJJ-UHFFFAOYSA-N	71.123	0.368	0	40	ACAB	in-vitro
c1ccc(CCc2nnn[nH]2)cc1	1712722	AFVBZUWBUBBTKS-UHFFFAOYSA-N	174.207	0.985	0	40	ACAB	in-vitro
CC(=O)N[C@](C)(C(=O)O)C(C)C	2048394	KFAFXURIKULROI-QMMMGPOBSA-N	173.212	0.622	0	40	ACAB	
CCOC1=CC(=O)N(CCCOC)C1	2574906	HSJMVZIIYXITIA-UHFFFAOYSA-N	199.250	0.786	0	40	ACAB	
Cn1cc(Cn2cc(N)cn2)cn1	2578480	YLLLSNVYMVTPSS-UHFFFAOYSA-N	177.211	0.247	0	40	ACAB	
CN(C)C[C@H]1[C@@H](O)[C@H]2CC[C@@H]1C2	4897474	FTOJIFOWSQQBMX-RGOKHQFPSA-N	169.268	0.955	0	40	ACAB	
NCc1cnc(N2CCOCC2)s1	11760629	NMHAVROYYDYQHN-UHFFFAOYSA-N	199.279	0.438	0	40	ACAB	in-vitro
CCOC[C@@H]1CCNC1	14632403	CLFFPDBFVAWYJG-SSDOTTSWSA-N	129.203	0.632	0	40	ACAB	in-vitro
CCCN1CCN(CCO)C[C@@H]1C	19366402	DIMGKEGPKQTOAP-JTQLQIEISA-N	186.299	0.395	0	40	ACAB	
CCn1cncn1	21985098	FEOIYPLRWRCSMS-UHFFFAOYSA-N	97.121	0.298	0	40	ACAB	in-vitro
C[C@H]1CCNC[C@@H]1CC(=O)O	21986781	UUKHLEXOKMKFMK-BQBZGAKWSA-N	157.213	0.707	0	40	ACAB	
Cc1ncc2nccnc2n1	32189010	BIGRRCHSUAXSEE-UHFFFAOYSA-N	146.153	0.728	0	40	ACAB	
CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)O	32629425	ZAXPZTIUHQVFKE-HCWXCVPCSA-N	144.170	0.742	0	40	ACAB	
N[C@]1(C(=O)O)C[C@H]1c1ccccc1	34622069	MRUPFDZGTJQLCH-WCBMZHEXSA-N	177.203	0.956	0	40	ACAB	
Cc1ccc(N)cc1-n1nnnc1C	36335810	JDSQTSHNCFEPDJ-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	in-vitro
CCC[C@H](N)c1ncon1	36762087	MRULVSYBCCMCJK-YFKPBYRVSA-N	141.174	0.870	0	40	ACAB	
NC(=O)COc1ccc(O)cc1	36896717	ILQRFDNWRGPIBB-UHFFFAOYSA-N	167.164	0.256	0	40	ACAB	in-vitro
C[C@H](O)c1cc[nH]n1	37908559	CABHXTNYNGUYFF-BYPYZUCNSA-N	112.132	0.463	0	40	ACAB	in-vitro
O=C(C(F)F)N1CCCC1	39054718	NFRLIWVWHYQONX-UHFFFAOYSA-N	149.140	0.874	0	40	ACAB	
NCc1ccc(C(=O)O)nc1	39057595	VGLKYVZUHILZIE-UHFFFAOYSA-N	152.153	0.239	0	40	ACAB	
O[C@@H]1CCC[C@H]2CNCC[C@@H]12	39059597	MGSIOPAIRPXABG-DJLDLDEBSA-N	155.241	0.757	0	40	ACAB	
N[C@@H](CCC(=O)O)C(F)F	39381765	OONKUSOSFMPOHE-VKHMYHEASA-N	153.128	0.444	0	40	ACAB	
C=CC(=O)N1CCCN(C(C)=O)CC1	42680273	ULLMWGHYWPQUFX-UHFFFAOYSA-N	196.250	0.253	0	40	ACAB	
C[C@H](CN)C[C@@H](C)O	68577330	BSJILSAQCDSDCN-NTSWFWBYSA-N	117.192	0.352	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)CN1CC(O)C1	79006821	LNLZHCOMTQAYAD-UHFFFAOYSA-N	187.239	0.005	0	40	ACAB	
CN(CC(=O)O)CC(=O)c1ccc[nH]1	79421894	GUNZXHIOWIDEBJ-UHFFFAOYSA-N	196.206	0.214	0	40	ACAB	
O=C(NC1CC1)[C@@H]1CCCCCN1	80992966	JXVPTMXUGKVQEF-VIFPVBQESA-N	182.267	0.797	0	40	ACAB	
O[C@@H]1CCN[C@H]1Cc1ccccc1	82398210	FLYGBVQBEQQUPQ-WDEREUQCSA-N	177.247	0.952	0	40	ACAB	
Cn1cncc1C1(N)CC1	82837012	MAJXHKRIMNJVDR-UHFFFAOYSA-N	137.186	0.368	0	40	ACAB	in-vitro
CO[C@H]1CNCC[C@@H]1C	95942576	IQBKJJJAWSBSAH-BQBZGAKWSA-N	129.203	0.631	0	40	ACAB	in-vitro
O=C1Nc2ccc(F)cc2[C@H]1O	100380560	XYDTZHMQTYEJQN-SSDOTTSWSA-N	167.139	0.811	0	40	ACAB	in-vitro
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@@H]2C12CC2	101360030	HJXSRFATLWUXRN-DKXJUACHSA-N	189.214	0.471	0	40	ACAB	
O=C(NC1CC1)[C@@H]1C[C@@H]2CNC[C@@H]2C1	107802076	ONWHMDCBSLFUJX-PSVAKVPMSA-N	194.278	0.511	0	40	ACAB	
O[C@@H](C1CNC1)C(F)(F)F	231562008	AXUWKMPEIVRXHK-BYPYZUCNSA-N	155.119	0.129	0	40	ACAB	
Cc1cc(-c2cc(N)[nH]n2)nn1C	238530723	MEKNITNATXVVKG-UHFFFAOYSA-N	177.211	0.701	0	40	ACAB	
C[C@]1(CN)CC1(F)F	407985735	KDDIGODUIPLHRM-SCSAIBSYSA-N	121.130	0.990	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@H]1C[C@H]2CO	1857794554	ZZHOMVRXDCSTCU-RYPBNFRJSA-N	184.235	0.814	0	40	ACAB	
O=C1CCNN1c1ccccc1	1558668	DFJAJOBXRZEBAQ-UHFFFAOYSA-N	162.192	0.928	0	40	ACAB	
CCOC(=O)c1c[n+]([O-])ccc1C	1682524	IDDYYPQXSZIAKS-UHFFFAOYSA-N	181.191	0.805	0	40	ACAB	
CONC(=O)Cc1ccccc1	1869939	GGLGESNCXBFOSN-UHFFFAOYSA-N	165.192	0.907	0	40	ACAB	
C1OC2CC1CO2	2022782	ZDZNVLCENAFWPD-UHFFFAOYSA-N	100.117	0.379	0	40	ACAB	
N[C@H](CC(=O)O)Cc1ccncc1	2575644	HPMMXBBRJNNDBV-QMMMGPOBSA-N	180.207	0.426	0	40	ACAB	
NCCC(=O)NCc1ccco1	11755125	KOAXRXJOSBAADW-UHFFFAOYSA-N	168.196	0.245	0	40	ACAB	
N[C@@H]1CC(=O)N(c2ccccc2F)C1	13483644	GDCLPWAQRWKWQG-SSDOTTSWSA-N	194.209	0.890	0	40	ACAB	in-vitro
CSc1nc(=O)c2cnn(C)c2[nH]1	16890092	KKNUNGSOSYWDFL-UHFFFAOYSA-N	196.235	0.379	0	40	ACAB	
C[C@@H](N)C(=O)NCC(F)(F)F	19426013	HUMQBXRKDQYSTI-GSVOUGTGSA-N	170.134	0.012	0	40	ACAB	in-vitro
C[C@@H](O)c1cccc(-n2cnnn2)c1	20281117	XLTLXQOIFUIVTF-SSDOTTSWSA-N	190.206	0.716	0	40	ACAB	in-vitro
COC(=O)C(C)(C)N1CCOCC1	22123099	WQLPSGDYOQLWPB-UHFFFAOYSA-N	187.239	0.270	0	40	ACAB	
c1cnnc([C@@H]2CCN2)c1	23894350	WZFHTQIAFRVFOD-LURJTMIESA-N	135.170	0.511	0	40	ACAB	
NC[C@H](O)c1ccc2c(c1)CCO2	37415429	WYYIHCZPZVOGMY-VIFPVBQESA-N	179.219	0.614	0	40	ACAB	
Cc1nc(N)c(O)c(Cl)n1	39125576	MGVGKXLLAPRYCC-UHFFFAOYSA-N	159.576	0.726	0	40	ACAB	
C[C@H]1CN(C)CC[C@@H]1O	39190905	AHALXAANVVOASS-BQBZGAKWSA-N	129.203	0.319	0	40	ACAB	
Cn1c(C(=O)O)n[nH]c1=S	39331475	OGNFNMAKJUDARY-UHFFFAOYSA-N	159.170	0.176	0	40	ACAB	
CCCOC(=O)C(C)(C)N	40911594	OZRVVWIMOBNLND-UHFFFAOYSA-N	145.202	0.677	0	40	ACAB	
CC(C)C(=O)[C@@H]1CCCN1	41166950	PBQZSVNJVABPPR-ZETCQYMHSA-N	141.214	0.964	0	40	ACAB	
O[C@@H]1CCCN(CC2CC2)C1	50103542	RJYPMXYTIMWTAO-SECBINFHSA-N	155.241	0.853	0	40	ACAB	
Cc1ccc(C(=N)N)c(O)c1	51581084	DOFAJLSBTXWWMY-UHFFFAOYSA-N	150.181	0.985	0	40	ACAB	
COC[C@@]1(C)C[C@@H]1N	53199851	HZCQEAXWMHMMJT-NTSWFWBYSA-N	115.176	0.370	0	40	ACAB	
CN1Cc2ccccc2[C@H](C(=O)O)N1	59374592	YIZURCHKNSOHRU-SECBINFHSA-N	192.218	0.762	0	40	ACAB	
O=C(O)[C@H]1CCN(C2CC2)C1	61989266	JHMCPKJOECQNOB-LURJTMIESA-N	155.197	0.555	0	40	ACAB	
CC(C)(C)[C@]1(O)CCNC1	62716685	NWJWKBSTUFVBQB-QMMMGPOBSA-N	143.230	0.757	0	40	ACAB	
C1CO[C@H](COCC2CC2)CN1	70649757	FZEGBLLPXDHZKA-VIFPVBQESA-N	171.240	0.401	0	40	ACAB	in-vitro
CCN1C(=O)C[C@H](C(=O)O)[C@H]1C	74310551	IZRLCDDAOYEKPN-RITPCOANSA-N	171.196	0.328	0	40	ACAB	
CS(=O)(=O)c1ccsc1C=O	75480855	LHVHEDLTQMUKFX-UHFFFAOYSA-N	190.245	0.964	0	40	ACAB	
Cc1cncnc1O[C@@H]1CCNC1	76603312	QJEGLZFNCKUYDL-MRVPVSSYSA-N	179.223	0.526	0	40	ACAB	
C[C@H](N)C(=O)N(C)Cc1cncs1	79422160	JALDDVGOYBTSPB-LURJTMIESA-N	199.279	0.449	0	40	ACAB	
C[C@@H](O)CNCCC1CC1	83894577	QEZPZOIBXUWCHG-SSDOTTSWSA-N	143.230	0.757	0	40	ACAB	
C[C@H](O)C1(CO)CCC1	96527249	PKCJNHGXDWUISW-LURJTMIESA-N	130.187	0.530	0	40	ACAB	
F[C@@H]1CNCC[C@H]1N1CCC1	98095803	JYRRFTJTUNIUCA-HTQZYQBOSA-N	158.220	0.392	0	40	ACAB	
COC1(OC)CCOC[C@]1(C)O	98202403	GZBCRRRONHLRKL-ZETCQYMHSA-N	176.212	0.147	0	40	ACAB	
NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2	100076156	SLOPJPLJISGXPG-QYNIQEEDSA-N	139.198	0.908	0	40	ACAB	
N[C@@H]1[C@H]2CCC[C@H]21	104600954	JJGAHPCJQQSLTL-FMCRUOTFSA-N	97.161	0.744	0	40	ACAB	
C[C@H](N)C1(CO)CCC1	145190372	UVLKULPGXOYKNL-LURJTMIESA-N	129.203	0.496	0	40	ACAB	
CC(=O)COC[C@@H](C)F	211680666	LEASKYKIFJINGV-RXMQYKEDSA-N	134.150	0.950	0	40	ACAB	
C[C@H]1C[C@@](C)(N)C[C@@H]1O	217891504	PZQMNVJWQFMTEI-LYFYHCNISA-N	129.203	0.495	0	40	ACAB	
Oc1nncc2occc12	225756777	UCNRPUQVGPKREM-UHFFFAOYSA-N	136.110	0.928	0	40	ACAB	
O[C@H]1C[C@H]2C[C@@H]3CCCN2[C@@H]3C1	225801395	FNRONCYRWIWBDY-QCLAVDOMSA-N	167.252	0.994	0	40	ACAB	
CCN(CC)[C@H]1CCCN(N)C1	228905346	CCFNPNQUAGQCCF-VIFPVBQESA-N	171.288	0.666	0	40	ACAB	
CCC(=O)CC(=O)O	901313	FHSUFDYFOHSYHI-UHFFFAOYSA-N	116.116	0.440	0	40	ACAB	in-vitro
Cc1cc2nccc(N)n2n1	1393398	ZEULJGWEVNSXFT-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	in-vitro
c1ccc(CCn2cnnn2)cc1	1425954	QXVKJBYYEMLXFP-UHFFFAOYSA-N	174.207	0.916	0	40	ACAB	
COC(=O)[C@H]1C[C@@]1(Cl)OC	1571540	DUXBZAFTZOOLAN-INEUFUBQSA-N	164.588	0.761	0	40	ACAB	
CC[C@H]1C[C@@H](C(=O)O)CC(=O)N1	1592532	WDCNXODZAAVYAP-RITPCOANSA-N	171.196	0.376	0	40	ACAB	in-vitro
CCc1nc(N)nc(CC)n1	2037151	XABRIRPSIQOOTI-UHFFFAOYSA-N	152.201	0.579	0	40	ACAB	
CC(=O)Nc1ncnc2[nH]ncc12	3852577	YAAAVFTWGQQWSE-UHFFFAOYSA-N	177.167	0.311	0	40	ACAB	
NCC1(CO)CCCCC1	20264017	XEESKQOQUSLLOT-UHFFFAOYSA-N	143.230	0.888	0	40	ACAB	in-vitro
O=C(O)[C@H](F)CF	34154105	NUBAOKTWWIMWEK-UWTATZPHSA-N	110.059	0.379	0	40	ACAB	
CC(C)(C)OC(=O)N[C@H]1CNC1=O	38266295	NJMSEXDHKYVLKY-YFKPBYRVSA-N	186.211	0.010	0	40	ACAB	
CCOC(=O)[C@H]1CCCNCC1	38855418	AFOQFPZDCLCIBL-QMMMGPOBSA-N	171.240	0.939	0	40	ACAB	
CC(C)(C)C(=O)N1CC[C@H](N)C1	50228604	NPXQQVKSWPXMDX-ZETCQYMHSA-N	170.256	0.592	0	40	ACAB	
Oc1nc(Cc2ccncc2)no1	53751272	KDPKAKIPSOQAOO-UHFFFAOYSA-N	177.163	0.761	0	40	ACAB	
Cn1cc([C@H]2C[C@@H]2CN)cn1	54587035	KWOSURSYQZBUNY-SVRRBLITSA-N	151.213	0.482	0	40	ACAB	
COC[C@@]1(C)C[C@@H]1CN	54587232	VUAQROYAKWKVHZ-RNFRBKRXSA-N	129.203	0.618	0	40	ACAB	
Cc1nnc2n1CCN[C@H]2C	55352019	WJXSFSALUZCCJQ-YFKPBYRVSA-N	152.201	0.251	0	40	ACAB	in-vitro
C[C@@H](CN)CCCO	62498390	JFENECNVZGWOMD-ZCFIWIBFSA-N	117.192	0.354	0	40	ACAB	
COC(=O)[C@@H](N)CCOC(C)C	62544425	WGUUMOLIOYHOJK-ZETCQYMHSA-N	175.228	0.302	0	40	ACAB	
C[C@@H]1CC[C@H](N(C)C)CN1	62948602	DUAQLYZIXCQCFG-SFYZADRCSA-N	142.246	0.689	0	40	ACAB	
c1n[nH]cc1[C@H]1CCCNC1	68585299	LZQLJAMVAKAJPK-ZETCQYMHSA-N	151.213	0.877	0	40	ACAB	in-vitro
C1C[C@H]2OCC[C@H]2CN1	76571604	TXUAGBMPDJZPAN-NKWVEPMBSA-N	127.187	0.385	0	40	ACAB	in-vitro
OC[C@H]1CNC[C@H]1C(F)(F)F	79571433	FTCZDLFPXLYLEE-RFZPGFLSSA-N	169.146	0.377	0	40	ACAB	
CC(=O)C1COC1	82828789	HQHMVIUGJYTFRA-UHFFFAOYSA-N	100.117	0.222	0	40	ACAB	
O=C1CCC[C@]2(CCCNC2)N1	83270779	ZXOZWAVLVOSZSB-SECBINFHSA-N	168.240	0.409	0	40	ACAB	
C=CC(=O)NC[C@@H]1CCC[C@H]1O	84225588	GTALRHRSULXOMD-JGVFFNPUSA-N	169.224	0.450	0	40	ACAB	
CC1(C)NCC[C@@H]1CC(=O)O	84237562	PIQKYXCKJJCWAP-ZCFIWIBFSA-N	157.213	0.849	0	40	ACAB	
Cc1nc(N)n(C)c1C	95761515	CBCIYKBGCGRWLR-UHFFFAOYSA-N	125.175	0.619	0	40	ACAB	
COc1cc(CCO)ccc1N	98095716	PMDQAUJEYXGGQR-UHFFFAOYSA-N	167.208	0.812	0	40	ACAB	in-vitro
CN1C[C@H]2CC[C@H](C1)C2N	100269544	OMNZTTYSHLWCDQ-RNFRBKRXSA-N	140.230	0.285	0	40	ACAB	
CNC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@@H]2O	108624832	ZAAFBPZHGNHDTO-LAEOZQHASA-N	197.278	0.920	0	40	ACAB	
F[C@H]1C[C@@H]2CNC[C@@H]2C1	250644355	JARJBXACNCCARV-ZMONIFLSSA-N	129.178	0.954	0	40	ACAB	
CCC[C@@H]1C[C@@H](O)[C@H](C)N1	252516206	QNAXHLUKZMFBNY-XLPZGREQSA-N	143.230	0.898	0	40	ACAB	
Nc1cc(C(=O)O)n(C(F)F)n1	408717642	LPNYBGWGGZLJSY-UHFFFAOYSA-N	177.110	0.559	0	40	ACAB	
N=C(N)[C@@H]1CCc2oncc2C1	575424777	MTTPINFPOJEBAL-RXMQYKEDSA-N	165.196	0.715	0	40	ACAB	
Cn1nccc1[C@H]1C[C@@H]1C(N)=O	585148634	WNYSJRZMTYUVLS-WDSKDSINSA-N	165.196	0.009	0	40	ACAB	
NCC1(O)CSCCSC1	1888842717	AGIISGSRODSTEF-UHFFFAOYSA-N	179.310	0.156	0	40	ACAB	
COC(=O)CSC(=S)N(C)C	1760596	RZZBSEIJWZUGRG-UHFFFAOYSA-N	193.293	0.739	0	40	ACAB	
CC1(C)SC[C@H](C(=O)O)NC1=O	2578137	GWMBJMYQZAVSRN-SCSAIBSYSA-N	189.236	0.081	0	40	ACAB	in-vitro
CCC[C@H]1CC(=O)N[C@@H]1C(=O)O	4897363	HPLGGNOOIMRCEL-FSPLSTOPSA-N	171.196	0.376	0	40	ACAB	
NNCCc1ccncc1	19168812	HMCWZAZLRFMRPY-UHFFFAOYSA-N	137.186	0.087	0	40	ACAB	in-vitro
CC[C@H](C)NC(=O)[C@@H]1CCCN1	19409676	MUVJYDKFWDAROM-YUMQZZPRSA-N	170.256	0.653	0	40	ACAB	
NCC[C@H]1CC[C@@H](O)C1	26895120	IPEJGMVVPMNACG-RNFRBKRXSA-N	129.203	0.496	0	40	ACAB	
NNc1ccc2c(c1)CCO2	39115907	RCIUNIIVFSEMJS-UHFFFAOYSA-N	150.181	0.907	0	40	ACAB	in-vitro
CN(C)CCc1ncc[nH]1	39132818	MBJUWIMKTGMPRF-UHFFFAOYSA-N	139.202	0.514	0	40	ACAB	
CN1C(=O)c2ccc(O)cc2C1=O	39185028	NPGOHPCRXNKNQM-UHFFFAOYSA-N	177.159	0.618	0	40	ACAB	
Cn1cc(CN)c(C(F)(F)F)n1	40538468	QGLGYTXANSSOOG-UHFFFAOYSA-N	179.145	0.898	0	40	ACAB	in-vitro
C[C@H]1C=C[C@H](C)[C@H]2C(=O)N[C@H]12	45069790	PBSLTWLFGSEETL-RULNZFCNSA-N	151.209	0.943	0	40	ACAB	
N[C@H]1CC[C@](O)(C(F)(F)F)C1	57218928	AYCCOAABGNCNAQ-CRCLSJGQSA-N	169.146	0.791	0	40	ACAB	in-vitro
CC(C)[C@H](CO)C(=O)O	59190321	ZNUOZUQIVRRPAD-YFKPBYRVSA-N	132.159	0.336	0	40	ACAB	in-vitro
CC[C@@]1(O)CCNC1	62716690	RDCBTTNCVVAZEK-ZCFIWIBFSA-N	115.176	0.121	0	40	ACAB	in-vitro
O=C(O)CS[C@@H]1CCOC1	69606783	XRRJVJBWAKLYGR-RXMQYKEDSA-N	162.210	0.593	0	40	ACAB	
CC(=O)N1CCC[C@@]1(C)C(=O)O	70617652	VOSYPKQVDFIHEJ-QMMMGPOBSA-N	171.196	0.472	0	40	ACAB	
O=C1C[C@H](Cc2cccnc2)C(=O)N1	70676448	XOMCEDJRZVAAEP-QMMMGPOBSA-N	190.202	0.287	0	40	ACAB	
Cc1[nH]c(C(C)(C)N)nc(=O)c1C	70948598	QVQLXJMTRYYTBM-UHFFFAOYSA-N	181.239	0.581	0	40	ACAB	
N[C@@H]1CC[C@@H](N2CCOCC2)C1	71496557	ZNWJKNHRXMWQRB-RKDXNWHRSA-N	170.256	0.198	0	40	ACAB	
C[C@@H](O)[C@@H]1C[C@H](F)CN1	72208849	PEWJKGJOICHTCR-SRQIZXRXSA-N	133.166	0.067	0	40	ACAB	
N[C@@H]1CC[C@@H](CCC(=O)O)C1	76592265	GGRUVOAXKSLODO-NKWVEPMBSA-N	157.213	0.979	0	40	ACAB	
CCN(CC)C(=S)[S@@](C)=O	77302823	VQRMNXBTDRJEKI-JTQLQIEISA-N	179.310	0.992	0	40	ACAB	in-vitro
O=C(O)c1[nH]nc2c1CCCN2	82402669	HROYYDWPBIVSOU-UHFFFAOYSA-N	167.168	0.466	0	40	ACAB	
O=C1CCCc2c[nH]nc21	82410877	SWTZTUJBLAOEBS-UHFFFAOYSA-N	136.154	0.929	0	40	ACAB	in-vitro
COc1ccncc1CC(=O)O	88189890	GMNBUKNOUMGTMH-UHFFFAOYSA-N	167.164	0.717	0	40	ACAB	
Cc1c[nH]c(=O)c(Br)n1	95093282	JBLGBOZCFLXPBV-UHFFFAOYSA-N	189.012	0.841	0	40	ACAB	
CCN1CC[C@@H](N)[C@@H](F)C1	95774330	LRIARRCQACXUJM-NKWVEPMBSA-N	146.209	0.377	0	40	ACAB	
CCONC(=O)NC1CC1	95949445	LSQWQXIAMHRVQJ-UHFFFAOYSA-N	144.174	0.400	0	40	ACAB	
C[C@H]1CC[C@@H](C(C)(C)O)N1	104625983	HMXPKRUPFUYKLP-BQBZGAKWSA-N	143.230	0.898	0	40	ACAB	
COc1cnc2[nH]ncc2c1	140827356	MPAXALXOADULEQ-UHFFFAOYSA-N	149.153	0.967	0	40	ACAB	in-vitro
NN1CCC(F)(F)C1	148284061	BACOMIPASUETBB-UHFFFAOYSA-N	122.118	0.201	0	40	ACAB	
CCOC(=O)c1ccc(=O)n(C)c1C	197508567	CEEPFRGQDAHZEI-UHFFFAOYSA-N	195.218	0.870	0	40	ACAB	
COCCN1CC[C@@H]2CNCC[C@H]21	247849715	OFMIQJWHDFONQZ-NXEZZACHSA-N	184.283	0.317	0	40	ACAB	
C=C[C]1C[C@]1(N)C(=O)OC	1560407455	FQLNMSIUFAJXGS-SSDOTTSWSA-N	140.162	0.021	0	40	ACAB	
O=C1CO[C@H]2CCCC[C@@H]2O1	1704534	HZRVTVILNBLFQI-BQBZGAKWSA-N	156.181	0.871	0	40	ACAB	
O=C1CCCc2nonc21	2534473	YONIOJQXOFZEDM-UHFFFAOYSA-N	138.126	0.589	0	40	ACAB	in-vitro
Cc1cccc([C@@H](N)C(=O)O)n1	4204130	MUCHIQLOMRSBSC-SSDOTTSWSA-N	166.180	0.474	0	40	ACAB	
O=C1N[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	4262076	WBZQHVKGKQXWMW-XZBKPIIZSA-N	135.166	0.307	0	40	ACAB	
NCc1ccc(-n2cccn2)nc1	9220748	UHZFUHSBSCYJJV-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
O=C1C=CC(=O)N1Cc1cccnc1	11535755	HHZAECLKJPABDN-UHFFFAOYSA-N	188.186	0.507	0	40	ACAB	
Cc1nc2n(c(=O)c1C)CCS2	14608411	SUKQOCBIAGKDRQ-UHFFFAOYSA-N	182.248	0.966	0	40	ACAB	
O[C@H]1CN[C@H](c2nc(C3CC3)no2)C1	15674822	ZRGVRQWXMJZKNN-RQJHMYQMSA-N	195.222	0.342	0	40	ACAB	
O=C1O[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2O1	18024296	INYLBMCGXTVFRW-FBXFSONDSA-N	154.121	0.228	0	40	ACAB	
CCn1cnc(C(=O)O)c1C(=O)O	31425331	AALUVAMJOLDSJD-UHFFFAOYSA-N	184.151	0.299	0	40	ACAB	
CC(=O)Nc1cc(C(=O)O)nn1C	32500650	XESHSTSAEAOALM-UHFFFAOYSA-N	183.167	0.077	0	40	ACAB	
N[C@H]1CS(=O)(=O)c2ccccc21	35688030	HKQBTGLZBNDHLG-ZETCQYMHSA-N	183.232	0.474	0	40	ACAB	in-vitro
CCN(C)C(=O)[C@H]1CCCN1	37023365	YZVUUIYIBPCBSR-SSDOTTSWSA-N	156.229	0.217	0	40	ACAB	
COCCn1nc(C)c(C=O)c1C	37412309	KSVLHEMPKJIIDE-UHFFFAOYSA-N	182.223	0.959	0	40	ACAB	
CC[C@H](C)[C@H](C)NN	37745360	VMRUYIGRRYOIOC-WDSKDSINSA-N	116.208	0.884	0	40	ACAB	
O=C(O)/C=C\c1ncccn1	39052233	UHLPYNNSGRACAE-IHWYPQMZSA-N	150.137	0.574	0	40	ACAB	
CCc1nnsc1C(N)=O	39065163	YQSBEYPYNVGYLN-UHFFFAOYSA-N	157.198	0.199	0	40	ACAB	
Cn1cncc1CCCO	39078677	VPOHJFIHBDOUCK-UHFFFAOYSA-N	140.186	0.345	0	40	ACAB	in-vitro
NC(=O)c1c[nH]c2cc(N)ccc12	40292753	BISCUBRFKFQKCG-UHFFFAOYSA-N	175.191	0.849	0	40	ACAB	in-vitro
N[C@@H]1CCCN(C(=O)C2CCC2)C1	41028236	YDHNWOMYDYLFNV-SECBINFHSA-N	182.267	0.736	0	40	ACAB	
C[C@@H](O)CCn1cccn1	44182522	JKIATZCBNIISLE-SSDOTTSWSA-N	140.186	0.654	0	40	ACAB	in-vitro
Cc1ncsc1C[C@H](N)C(=O)O	44287163	SWIVOHPEBLNTMO-YFKPBYRVSA-N	186.236	0.406	0	40	ACAB	
CN(CCO)CC(=O)c1ccc[nH]1	48013372	DSTIVSGVJFLFAX-UHFFFAOYSA-N	182.223	0.122	0	40	ACAB	
C[C@H](CO)NCC1CCOCC1	52172079	RYAGKWYTKNIWTF-MRVPVSSYSA-N	173.256	0.383	0	40	ACAB	
O=C(O)c1nnc2sccn12	58020979	MNNOQODVUSHBSQ-UHFFFAOYSA-N	169.165	0.489	0	40	ACAB	
CO[C@H]1CCc2nccn2C1	59086502	BRZLVJBUJXQPJN-ZETCQYMHSA-N	152.197	0.844	0	40	ACAB	
C[C@@H]1CN(Cc2cncs2)CCN1	72203318	YULFUWBRVDLQQP-MRVPVSSYSA-N	197.307	0.937	0	40	ACAB	
CN(C)C(=O)CC[C@H]1CCCN1	72208137	IULJKUPDLSUEPX-MRVPVSSYSA-N	170.256	0.607	0	40	ACAB	
NCC[C@@H]1CCO1	76570028	UFNYTHZFYPQOIX-RXMQYKEDSA-N	101.149	0.124	0	40	ACAB	
NC[C@@H]1CCCCN1C1CC1	84426859	FXXHCJDYRWLBBA-VIFPVBQESA-N	154.257	0.962	0	40	ACAB	in-vitro
COC(=O)c1cc2[nH]ncc2cc1N	89157356	LMEIFDLPUOSPCQ-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	in-vitro
COC(=O)c1cc(N)c(C)cn1	89157613	GIBDALIONVCQAL-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
COC(=O)c1ncc(N)s1	95743499	GNHSJTPNANDGSA-UHFFFAOYSA-N	158.182	0.512	0	40	ACAB	
CC1=CN2C[C@@H](O)CN=C2C=C1	100441107	ZXHXLZFWEYQXTL-QMMMGPOBSA-N	164.208	0.535	0	40	ACAB	in-vitro
O=C1C[C@@H]2C=C[C@@H](C1)O2	105332032	DJXYBPVHUSVRLJ-BQBZGAKWSA-N	124.139	0.673	0	40	ACAB	
OC[C@H]1[C@@H]2CC[C@@H]1C[C@@H]2O	114093055	PJHFJPQXWVYPRM-CWKFCGSDSA-N	142.198	0.386	0	40	ACAB	
C[C@H]1OCC[C@]12CCN2	133362274	FYULGUHJGHTGEC-RNFRBKRXSA-N	127.187	0.527	0	40	ACAB	
Cn1ncnc1COc1cccnc1	163009413	VSRGGUWWKPIFIZ-UHFFFAOYSA-N	190.206	0.789	0	40	ACAB	
Cc1cc(N(C)C2CNC2)ccn1	229576137	DMDUVVLPMUWLHG-UHFFFAOYSA-N	177.251	0.798	0	40	ACAB	
CCCNc1cnn(CCO)c1	256052130	MAGOXTVPPZGYRW-UHFFFAOYSA-N	169.228	0.697	0	40	ACAB	
C[C@@H](CO)N1N=C(C2CC2)CC1=O	634617543	RVRSVELBPPOLMA-LURJTMIESA-N	182.223	0.366	0	40	ACAB	
c1ncc2c(n1)NCCN2	895846	IDAICLIJTRXNER-UHFFFAOYSA-N	136.158	0.314	0	40	ACAB	endogenous,in-man
CC1=NS(=O)(=O)c2cccnc2N1	987812	BTHSSYLQNVNWJG-UHFFFAOYSA-N	197.219	0.614	0	40	ACAB	
CCC[C@@H](N)CCC(=O)O	2090489	RTSZVAMHOHOBIK-ZCFIWIBFSA-N	145.202	0.979	0	40	ACAB	biogenic
NNc1c(F)c(F)nc(F)c1F	2579295	ANSZZPJMTBLPCY-UHFFFAOYSA-N	181.092	0.924	0	40	ACAB	in-vitro
COC(=O)C/C=C/OC(C)=O	3847503	NTUIQDQTOGRCPP-HWKANZROSA-N	158.153	0.626	0	40	ACAB	
CSc1nc(=O)[nH]c2c1CCC2	4316905	XUCFGBPBAGFDBG-UHFFFAOYSA-N	182.248	0.981	0	40	ACAB	
C[C@H]1NCC[C@H](O)[C@@H]1C	4462420	RSBKVKZYGJSCDI-QYNIQEEDSA-N	129.203	0.365	0	40	ACAB	
C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1O	4775260	HYOYQXZPKDHEAF-GBNDHIKLSA-N	174.196	0.244	0	40	ACAB	
CC(C)OC[C@H]1CNC(=O)O1	5022902	NWAGFYVMKCQWRT-ZCFIWIBFSA-N	159.185	0.520	0	40	ACAB	
CSc1nc2nc(C)cc(N)n2n1	8730792	QMBMCMYMCPUINK-UHFFFAOYSA-N	195.251	0.737	0	40	ACAB	
O=C(CO)N1CCCc2ccccc21	11638833	ROLQWEMPXBHKHA-UHFFFAOYSA-N	191.230	0.958	0	40	ACAB	in-vitro
Cc1cc(=O)cc(C)n1CC(=O)O	11691703	AHLFSLOPBIURNM-UHFFFAOYSA-N	181.191	0.550	0	40	ACAB	
OCc1ccc(-c2nnn[nH]2)cc1	12359329	YRBYIQONKVQONA-UHFFFAOYSA-N	176.179	0.359	0	40	ACAB	
Cc1c[nH]nc1[C@@H]1CCNC1	19686663	XEHSFEDCKMOLGE-SSDOTTSWSA-N	151.213	0.795	0	40	ACAB	
C[C@H]1NCCc2nccnc21	20974172	NREAXSXHEQIWTH-ZCFIWIBFSA-N	149.197	0.683	0	40	ACAB	
NCc1ccccc1OCC(=O)O	30834317	LRVPYSFDDOPEAR-UHFFFAOYSA-N	181.191	0.609	0	40	ACAB	
NC(=O)NCC(=O)NC1CCCCC1	33019328	POMZYBCKFAENOE-UHFFFAOYSA-N	199.254	0.104	0	40	ACAB	
CCCCSC[C@H](O)CO	33608498	GXPOMGCOBZJZAW-SSDOTTSWSA-N	164.270	0.873	0	40	ACAB	
OC1CCN([C@H]2CCCC[C@H]2O)CC1	37490936	RCJKIFBUMNHFFK-WDEREUQCSA-N	199.294	0.747	0	40	ACAB	
NC(=O)[C@H]1CCCCCN1	39064103	IAVUPBUMOXMJKJ-ZCFIWIBFSA-N	142.202	0.004	0	40	ACAB	
CNC[C@@H]1CCCNC1	40409024	CYDMJLIOBYDVSP-ZETCQYMHSA-N	128.219	0.205	0	40	ACAB	in-vitro
N[C@H]1CCN(c2cccnn2)C1	52831590	QBPPEHPPMKICPN-ZETCQYMHSA-N	164.212	0.014	0	40	ACAB	
CNC[C@@H]1CCCCN1C(C)=O	63167542	VIEDQCMFWUSGAQ-VIFPVBQESA-N	170.256	0.607	0	40	ACAB	
OCc1ccc(N2CCC2)nc1	70453863	ZECIATDJVQTIKK-UHFFFAOYSA-N	164.208	0.784	0	40	ACAB	
OCC12CCC(CO)(CC1)C2	72203095	YWJLUGACCSEZGK-UHFFFAOYSA-N	156.225	0.922	0	40	ACAB	
NCc1cc(C2CC2)ncn1	82408589	STDRBRFINPFIMP-UHFFFAOYSA-N	149.197	0.813	0	40	ACAB	
CCc1nocc1C(=O)O	82410139	GWXJFENAVVNMTA-UHFFFAOYSA-N	141.126	0.935	0	40	ACAB	in-vitro
Oc1nc([C@H]2CCCCN2)no1	82563994	KXKQTFUFGOOYQT-RXMQYKEDSA-N	169.184	0.590	0	40	ACAB	
NC[C@@H](O)CCC(F)(F)F	83137799	TWWZAJFYHWSJHX-BYPYZUCNSA-N	157.135	0.649	0	40	ACAB	
CN1CCc2[nH]c(=O)ccc2C1	96515765	YMIHNICOLWKMKW-UHFFFAOYSA-N	164.208	0.363	0	40	ACAB	
C[C@H](N)C(=O)OC1CCCC1	97922848	GGCMOWHTLXAHMJ-LURJTMIESA-N	157.213	0.819	0	40	ACAB	
COC[C@H]1CNCc2nccn2C1	107492384	WMVKGATVSVFMMT-QMMMGPOBSA-N	181.239	0.249	0	40	ACAB	
O=C(O)c1nccnc1F	116295222	KHKQEBOUFIBMOG-UHFFFAOYSA-N	142.089	0.314	0	40	ACAB	
NN[C@@H]1CCc2ccccc2N1	158624065	JMAYPPUVSCTUPB-SECBINFHSA-N	163.224	0.834	0	40	ACAB	
CCN[C@H]1CCCC[C@@H]1N	164893192	QPURWOMXQWVYKL-YUMQZZPRSA-N	142.246	0.866	0	40	ACAB	
OCc1cn[nH]c1C1CCOCC1	256053454	RNIXLVYTDBVCKN-UHFFFAOYSA-N	182.223	0.796	0	40	ACAB	
N[C@@H]1CCC12CC(C(=O)O)C2	263620079	VFTLHGLPBTVOLI-NAJVVJGSSA-N	155.197	0.589	0	40	ACAB	
C[C@H]1CN2CC[C@H]1C(=O)C2	306904125	SYZOSLGACBALGR-NKWVEPMBSA-N	139.198	0.527	0	40	ACAB	
CP(C)(=O)c1cnc(=N)[nH]c1	1857786737	VQEDNGRJARJIIE-UHFFFAOYSA-N	171.140	0.137	0	40	ACAB	
CC(=O)[C@H]1CCC(=O)O1	158145	AHLDCEZSQNGEFT-RXMQYKEDSA-N	128.127	0.281	0	40	ACAB	endogenous,in-man
Cc1csc(CCC(N)=O)n1	1415057	UTXALUBCRJHUEX-UHFFFAOYSA-N	170.237	0.869	0	40	ACAB	
CCCNC(=O)c1c(N)cnn1C	2537016	SDHYCZUADSAQNA-UHFFFAOYSA-N	182.227	0.142	0	40	ACAB	
NCCc1cccc(CCN)c1	3845100	KAVGLYSOAJGTPJ-UHFFFAOYSA-N	164.252	0.689	0	40	ACAB	
COc1c(O)ccccc1=O	3851553	BIDFQZFXUARDQG-UHFFFAOYSA-N	152.149	0.761	0	40	ACAB	
N[C@H]1CCCc2[nH]c(=O)ccc21	4863522	CEXVAVXEVFFVEE-ZETCQYMHSA-N	164.208	0.711	0	40	ACAB	
C/C=C(/C)C(=O)NCC(=O)O	5132501	WRUSVQOKJIDBLP-HYXAFXHYSA-N	157.169	0.153	0	40	ACAB	
CC1(C)O[C@@H](COC(N)=O)CS1	5425770	KIEMLELKWVOVIA-YFKPBYRVSA-N	191.252	0.950	0	40	ACAB	
CSc1n[nH]c(=S)n1N	5997473	PXELSCOPADHBHR-UHFFFAOYSA-N	162.243	0.376	0	40	ACAB	in-vitro
CCCn1ccc(N)nc1=O	17040119	VJRRVOYOJYNVAK-UHFFFAOYSA-N	153.185	0.236	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H](C)CNC1=O	19770084	MYTPYJOXYXVLKN-RNFRBKRXSA-N	185.223	0.322	0	40	ACAB	
CN[C@H](C)COC	20041771	BIJHOXVSOJUIPD-RXMQYKEDSA-N	103.165	0.241	0	40	ACAB	
COC[C@@H](C)C(N)=S	36679366	ZRPQZFODWXAEJB-SCSAIBSYSA-N	133.216	0.555	0	40	ACAB	in-vitro
C[C@@]1(CCO)CO1	38457924	LMMGAGCAEGFLMD-RXMQYKEDSA-N	102.133	0.158	0	40	ACAB	
COC(=O)[C@@H]1O[C@@]1(C)C(C)C	39103560	XDGSWWCDJFZIAJ-XPUUQOCRSA-N	158.197	0.973	0	40	ACAB	
CCNC(=O)CN1CCC[C@H](C)C1	41362768	YWPADABJHJORIS-VIFPVBQESA-N	184.283	0.854	0	40	ACAB	
NC1=C(C(=O)O)CCC1	44226486	IEENBFOXBSLDSO-UHFFFAOYSA-N	127.143	0.468	0	40	ACAB	
COC[C@H](N)c1cccnc1	49672256	CKAQBXVZWWQMOE-QMMMGPOBSA-N	152.197	0.728	0	40	ACAB	
COc1cc(N)c(O)c(C(=O)O)c1	57339850	YGPYPONFFWQDKK-UHFFFAOYSA-N	183.163	0.681	0	40	ACAB	
c1ncc([C@H]2CCCN2)cn1	66323469	IJQSRHRECQOAAX-MRVPVSSYSA-N	149.197	0.901	0	40	ACAB	
CCCOc1cc(CO)nn1C	72226166	HQHNMPOUKDZZAG-UHFFFAOYSA-N	170.212	0.701	0	40	ACAB	
C[C@@H]1CN(C(=O)C2CC2)CC[C@H]1N	74941856	QKXUJCFQMFMUBY-VXNVDRBHSA-N	182.267	0.592	0	40	ACAB	
O[C@@H](c1ccncc1)c1nc[nH]n1	75871260	JSBCCVUKDHBGFR-ZETCQYMHSA-N	176.179	0.281	0	40	ACAB	in-vitro
NC1(CCO)CCCC1	78724529	AEOJCRVFEIVJSZ-UHFFFAOYSA-N	129.203	0.640	0	40	ACAB	in-vitro
Cc1cnc([C@H]2CNCCO2)[nH]1	82856040	SJKULWSGUOWNMN-SSDOTTSWSA-N	167.212	0.379	0	40	ACAB	
C[C@@]1(C(=O)O)CNC[C@@H]1C(F)(F)F	83294597	NAGICEHQYRMULB-UJURSFKZSA-N	197.156	0.859	0	40	ACAB	
C1CCCN(C[C@H]2COCCN2)CC1	83874155	SORGHLAAXJVZMG-NSHDSACASA-N	198.310	0.851	0	40	ACAB	
CC1(C)C(=O)C[C@@H]1O	95218391	HIHXJYFTNFBAKH-BYPYZUCNSA-N	114.144	0.346	0	40	ACAB	in-vitro
Nc1cocn1	100025086	NXWFZLSDGBWCMN-UHFFFAOYSA-N	84.078	0.257	0	40	ACAB	
NN[C@H]1CCCc2cnccc21	104564602	GJZVNYQFRDEVKV-VIFPVBQESA-N	163.224	0.922	0	40	ACAB	
CC(C)(C(=O)O)[C@@H](N)C1CC1	104660328	WTSMQDGZFPWJOU-LURJTMIESA-N	157.213	0.835	0	40	ACAB	
O=C1[C@H]2C[C@@H]3[C@H]1[C@@H]3[C@H]2C(=O)O	169487619	YUOZAHBGIJALKD-QYESYBIKSA-N	152.149	0.152	0	40	ACAB	
CCOc1[nH]nc(C)c1CC(=O)O	225792639	RAYYAXWBKJCUSO-UHFFFAOYSA-N	184.195	0.744	0	40	ACAB	
CO[C@@H]1C[C@H]2C[C@H]1CN2	259162382	HNRZEOUXLBPXDA-RRKCRQDMSA-N	127.187	0.383	0	40	ACAB	
N[C@H](CC12CC(C1)C2)C(=O)O	306862347	IENPWSBMRBJIBM-NAJVVJGSSA-N	155.197	0.589	0	40	ACAB	
C[C@@H]1CCCN([C@H]2CCCNC2=O)C1	334473888	LTLMJQSAFAFDAE-ZJUUUORDSA-N	196.294	0.997	0	40	ACAB	
OCc1c(Cl)cnn1CCF	685936015	ADOYHONZPKTGTE-UHFFFAOYSA-N	178.594	0.998	0	40	ACAB	
CCOC(=O)[C@H](N)CC12CC(O)(C1)C2	953019007	GMCHCHIZXQCJNR-CUUXFQNZSA-N	199.250	0.182	0	40	ACAB	
O=C(O)CCc1ncc2n1CCNC2	1857793347	WSKAFQKMEYHNLY-UHFFFAOYSA-N	195.222	0.004	0	40	ACAB	
O=c1[nH]c(C(F)(F)F)c(F)c(=O)[nH]1	1665340	SYDOHCYITLXONW-UHFFFAOYSA-N	198.075	0.221	0	40	ACAB	
O=C(O)[C@@H]1C=CC[C@@H](C(=O)O)C1	1669163	BZDAUORPMAWHLY-PHDIDXHHSA-N	170.164	0.738	0	40	ACAB	
CC(C)(C)[C@@H](O)S(=O)(=O)O	2169380	ORIIVMJFMLLZLL-BYPYZUCNSA-N	168.214	0.239	0	40	ACAB	
CNc1nccn1C	2548457	RLXLWFPRNNKNMB-UHFFFAOYSA-N	111.148	0.462	0	40	ACAB	in-vitro
COc1nccc(C)n1	2576418	CDKZAIGAEMFLEO-UHFFFAOYSA-N	124.143	0.794	0	40	ACAB	in-vitro
CCCNC(=O)[C@H]1CCCO1	2747300	OGCKAWAZXMMQRG-SSDOTTSWSA-N	157.213	0.692	0	40	ACAB	
OCc1cc(F)cc(CO)c1O	3278051	GETCNIWYTGPBMQ-UHFFFAOYSA-N	172.155	0.516	0	40	ACAB	in-vitro
CCOc1oc(C(N)=O)nc1C	3846880	PSNLKKDHLQZEMT-UHFFFAOYSA-N	170.168	0.481	0	40	ACAB	
O=S(=O)(O)c1ccc2[nH]ncc2c1	5974330	MXWSQZWVKUTEEI-UHFFFAOYSA-N	198.203	0.810	0	40	ACAB	in-vitro
N[C@H](c1ccccc1F)[C@@H](O)C(=O)O	8700586	UVPUCKXUPWNMOE-HTQZYQBOSA-N	199.181	0.271	0	40	ACAB	
COCCO[C@@H]1CCCC[C@H]1N	19385415	JOZSAZCGWGBUCD-RKDXNWHRSA-N	173.256	0.919	0	40	ACAB	
C[C@H](N)[C@@H](O)c1ccncc1	20216901	FRUSHMPMFGULNL-POYBYMJQSA-N	152.197	0.462	0	40	ACAB	in-vitro
C[C@@H](NC(=O)c1ccoc1)C(=O)O	21958920	XXRQBMOHAAJSMT-RXMQYKEDSA-N	183.163	0.483	0	40	ACAB	in-vitro
CCn1c(O)c(N)c(C)cc1=O	26893247	FOAZDBFMQGFHOC-UHFFFAOYSA-N	168.196	0.464	0	40	ACAB	
O=C1CC[C@@H]2C(=O)CCC[C@@H]2N1	34086107	HFEFQDQYSAAVJY-BQBZGAKWSA-N	167.208	0.634	0	40	ACAB	
C[C@H](O)[C@H]1CCCN1	34278486	IEBYUZARWOFDSE-NTSWFWBYSA-N	115.176	0.119	0	40	ACAB	in-vitro
COc1ccc(CNN)cc1F	34974952	HJCBISRWAGCWNP-UHFFFAOYSA-N	170.187	0.798	0	40	ACAB	
CC[C@](C)(NC)C(=O)O	37180395	RLSXYPXVDGQGTN-LURJTMIESA-N	131.175	0.459	0	40	ACAB	
C[C@@H]1[C@@H](N)C2CCN1CC2	39078683	NIBLFQFBAYHCQS-HTRCEHHLSA-N	140.230	0.428	0	40	ACAB	
C[C@@H](CO)C[C@@H](C)CO	39115701	ZJWDJIVISLUQQZ-RNFRBKRXSA-N	132.203	0.633	0	40	ACAB	
O=c1cc(CN2CCCC2)occ1O	40309036	JYTFPUVNNKLBPD-UHFFFAOYSA-N	195.218	0.941	0	40	ACAB	biogenic
CC(C)(C)OC(=O)[C@@H]1COCCN1	44560006	QTJBNPAWSNUZIC-ZETCQYMHSA-N	187.239	0.317	0	40	ACAB	
Cc1ncc(C(N)=O)s1	47844110	HJPJGOLULCTEAX-UHFFFAOYSA-N	142.183	0.550	0	40	ACAB	in-vitro
Cc1nc(CCCN)n[nH]1	48630519	FXVXCWWBFBEURF-UHFFFAOYSA-N	140.190	0.004	0	40	ACAB	in-vitro
CN(C)C[C@@H]1CCCN1CC(=O)O	61645282	PJJLZTXGKQRQQF-QMMMGPOBSA-N	186.255	0.097	0	40	ACAB	
Nc1ccnn1[C@H]1CCCOC1	70014646	FKKRTONHTLKVGP-ZETCQYMHSA-N	167.212	0.817	0	40	ACAB	
COc1cc(C(=O)N(C)C)ccc1N	71010366	PJKKOUHPNPDYBG-UHFFFAOYSA-N	194.234	0.979	0	40	ACAB	in-vitro
Cc1ccc([C@@](C)(O)CN)o1	71372343	KWVBLNLMSMEPMJ-QMMMGPOBSA-N	155.197	0.754	0	40	ACAB	in-vitro
CC(=O)Cc1cnc(N)s1	72283936	VPUUIFZTFGJPPX-UHFFFAOYSA-N	156.210	0.857	0	40	ACAB	
C[C@H]1NCC[C@H]1C(=O)O	75421766	SGNKGPSXXFQUHT-RFZPGFLSSA-N	129.159	0.069	0	40	ACAB	in-vitro
CC[C@@H]1NCC[C@H]1C(=O)O	75421771	PXLUEXMNBAAHQI-RITPCOANSA-N	143.186	0.459	0	40	ACAB	in-vitro
Cn1c(N)nc2cc(C(=O)O)ccc21	75843686	GEOAVGNNHULOSU-UHFFFAOYSA-N	191.190	0.854	0	40	ACAB	
CNc1ncns1	78730542	FIOGTEHETWKJJI-UHFFFAOYSA-N	115.161	0.580	0	40	ACAB	
CN[C@@H]1COC(C)(C)O1	79897165	KSUOODHGNBDGGQ-YFKPBYRVSA-N	131.175	0.315	0	40	ACAB	
COC(=O)c1ccc2c(c1)CNC2=O	80443278	UPFFKPZXJRBTDT-UHFFFAOYSA-N	191.186	0.717	0	40	ACAB	in-vitro
O[C@@H]1CCCN[C@H]1C(F)(F)F	82401642	HRXOCFAASSUVGL-RFZPGFLSSA-N	169.146	0.662	0	40	ACAB	
C[C@H](N)c1nc([C@@H]2CCCO2)n[nH]1	82510251	JPLDGOJNDDMJEU-WDSKDSINSA-N	182.227	0.676	0	40	ACAB	
COc1ccc2c(c1)CNC[C@@H]2N	95535173	UOYOLJPNZLLQOO-JTQLQIEISA-N	178.235	0.798	0	40	ACAB	
COc1nc(F)ccc1C(=O)O	95761216	YYIAQQLWQVFRFI-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	
CN1CC(=O)N(C(C)(C)C)C1=S	96170833	XFYDZIOSHQKGCQ-UHFFFAOYSA-N	186.280	0.844	0	40	ACAB	
CCc1nc(OC)cc(C(=O)OC)n1	96524168	BLAYREZUKRCPFV-UHFFFAOYSA-N	196.206	0.834	0	40	ACAB	
C1CC2(CCN1)CN(C1CC1)CCO2	96531552	QGRXGOZHCTVDKW-UHFFFAOYSA-N	196.294	0.603	0	40	ACAB	
C/C(N)=C/[N+](=O)[O-]	100644671	HSPVTPHRQMNTQW-IHWYPQMZSA-N	102.093	0.083	0	40	ACAB	
CO[C@H]1CCN(c2nc(N)cs2)C1	103694699	BYACMRSTELWUOS-LURJTMIESA-N	199.279	0.950	0	40	ACAB	
O=C1O[C@@H]2[C@H]3C=C[C@@H](O3)[C@H]2O1	104066699	INYLBMCGXTVFRW-KVTDHHQDSA-N	154.121	0.228	0	40	ACAB	
N[C@H]1CCC=CCC[C@H]1O	104634141	FVPPTIGGPXYPJA-JGVFFNPUSA-N	141.214	0.805	0	40	ACAB	
Cn1ccc(CNC[C@@H]2CCCO2)n1	112338009	LTOVLWJDTILGPF-JTQLQIEISA-N	195.266	0.689	0	40	ACAB	
CON(C)C(=O)[C@H]1CCCCN1C	150295091	IJOHZEIFXGPCRS-MRVPVSSYSA-N	186.255	0.491	0	40	ACAB	
C[C@@H]1C[C@H]2CNCC[C@H]2O1	252516894	XPIMHZZYRMKPNT-GJMOJQLCSA-N	141.214	0.773	0	40	ACAB	
COc1ccnc2c(O)ncnc12	253535997	AFXHVOMWGGXBBT-UHFFFAOYSA-N	177.163	0.739	0	40	ACAB	
Cc1nccc(N[C@@H]2CC[C@H]2O)n1	306525857	RRUHMZZQHSFBCF-HTQZYQBOSA-N	179.223	0.720	0	40	ACAB	
Cc1nccn1-c1cc(=O)n(C)cn1	1775966089	SSZUQHOVYZQJFZ-UHFFFAOYSA-N	190.206	0.274	0	40	ACAB	
CCOC(=O)c1ncn(C)c1N	552315	SVQAKMGJJNPCMD-UHFFFAOYSA-N	169.184	0.179	0	40	ACAB	
Cc1cc(CC(=O)O)n[nH]1	1295983	XSRSEEZCZRABDP-UHFFFAOYSA-N	140.142	0.345	0	40	ACAB	in-vitro
CC(=O)N[C@@](C)(C(=O)O)C(C)C	1665156	KFAFXURIKULROI-MRVPVSSYSA-N	173.212	0.622	0	40	ACAB	
Cc1cc(C)n2c(=O)[nH]nc2c1	1702503	ONLSPZUKGVNLAT-UHFFFAOYSA-N	163.180	0.639	0	40	ACAB	
C1=NCCO1	1846598	IMSODMZESSGVBE-UHFFFAOYSA-N	71.079	0.045	0	40	ACAB	in-vitro
Cn1ccc(-c2ccnc(NN)n2)n1	2538079	KZXALPICWPFEDP-UHFFFAOYSA-N	190.210	0.163	0	40	ACAB	
O[C@H]1C[C@H]2CC[C@@H]1O2	5185440	DXJWCIYSWHNWHQ-SRQIZXRXSA-N	114.144	0.299	0	40	ACAB	
Cn1ccc(C(=O)N2CCCC2)n1	13667872	OLVQSXCDMUBLRV-UHFFFAOYSA-N	179.223	0.656	0	40	ACAB	
CC(=O)c1nnc2ncnn2c1C	14608269	AYJQQJCQCRGGJZ-UHFFFAOYSA-N	177.167	0.030	0	40	ACAB	
CCc1c(C)nc(OC)[nH]c1=O	14982804	PXWLRCRFTBRJQC-UHFFFAOYSA-N	168.196	0.649	0	40	ACAB	
CC(C)(C)NC(=O)C(C)(C)N	17403786	ZUVGMHPQWJDXHH-UHFFFAOYSA-N	158.245	0.638	0	40	ACAB	in-vitro
O[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1O	18055884	HNMVZUWXQLASRL-RNGGSSJXSA-N	128.171	0.138	0	40	ACAB	
COCCOc1ccc(CN)cn1	19267228	UTHBNFPZTQYWNE-UHFFFAOYSA-N	182.223	0.566	0	40	ACAB	in-vitro
COc1cc(C(=N)N)ccn1	19433288	KUJROJBFTGOJSW-UHFFFAOYSA-N	151.169	0.374	0	40	ACAB	
CC[C@@H](C)[C@@H](N)C(=O)N1CCCC1	19434530	IMCMJLZQYAUSFW-RKDXNWHRSA-N	184.283	0.982	0	40	ACAB	
Cc1nnc(SC(C)C)n1N	20842429	OVVPPNILSAKXAR-UHFFFAOYSA-N	172.257	0.801	0	40	ACAB	
CC(C)[C@@H](O)C1(CO)CC1	32227402	ZMQPBAKSPGTRII-SSDOTTSWSA-N	144.214	0.776	0	40	ACAB	
COCC[C@@H]1CN[C@@H](C)CN1C	32915049	AUIXMXWGNCPHGC-DTWKUNHWSA-N	172.272	0.315	0	40	ACAB	
O=C1CC[C@H]2C(=O)CCC[C@H]2N1	34086101	HFEFQDQYSAAVJY-RNFRBKRXSA-N	167.208	0.634	0	40	ACAB	
O=c1[nH]nc(-c2ccc(F)cc2)[nH]1	34567785	UIDXXXSBDNXZBG-UHFFFAOYSA-N	179.154	0.904	0	40	ACAB	
C[C@@H](CN)N(C)C1CC1	37080619	CJNQYMXCJLLYEA-LURJTMIESA-N	128.219	0.428	0	40	ACAB	in-vitro
O=[S@@](O)c1ncccn1	39052290	RKNRIAHABHXEPY-UHFFFAOYSA-N	144.155	0.057	0	40	ACAB	
O=C(O)c1csc(CO)n1	39063361	YCWNCBVSNHZJMF-UHFFFAOYSA-N	159.166	0.334	0	40	ACAB	
CCN1CC[C@@H]1C(=O)O	39077743	WSXZOQFRPRFFSL-RXMQYKEDSA-N	129.159	0.165	0	40	ACAB	
c1nc([C@H]2CCCN2)n[nH]1	42041026	IDGHNUZUCVZTLK-RXMQYKEDSA-N	138.174	0.229	0	40	ACAB	
CCOC(=O)C(=O)c1cnn(C)c1	42898686	XQZPDTFKXOUAQU-UHFFFAOYSA-N	182.179	0.166	0	40	ACAB	
CO[C@@H]([C@@H](C)N)C(F)(F)F	43383270	SYUZOKZALHQWOV-DMTCNVIQSA-N	157.135	0.911	0	40	ACAB	
Nc1ccnc(C(=O)N2CCCC2)c1	50696827	AIFYDOXIMWEZKQ-UHFFFAOYSA-N	191.234	0.900	0	40	ACAB	
c1n[nH]cc1[C@@H]1CCCN1	62775458	XKYLOHBQOURYOK-ZETCQYMHSA-N	137.186	0.834	0	40	ACAB	in-vitro
NCCC[C@@H]1CC[C@@H]1O	76572340	DYWMHCTWHMTXGI-RQJHMYQMSA-N	129.203	0.496	0	40	ACAB	
CC(C)NC(=O)N1C[C@H]2CCN[C@H]2C1	77439473	APOQRLUYLWBACE-BDAKNGLRSA-N	197.282	0.398	0	40	ACAB	
CC(C)N(C)C[C@H]1CCCN1CCN	79418985	RGDBILJZNMGWBA-LLVKDONJSA-N	199.342	0.750	0	40	ACAB	
O=C(NC1CC1)[C@H]1CCCCCN1	80992965	JXVPTMXUGKVQEF-SECBINFHSA-N	182.267	0.797	0	40	ACAB	
c1cc([C@@H]2CNCCCO2)[nH]n1	82852970	FMCOQMIXLBUNSG-QMMMGPOBSA-N	167.212	0.461	0	40	ACAB	
CO[C@H]1CC[C@H](O)C1	86621331	DYTJEQBUSOPLJD-WDSKDSINSA-N	116.160	0.546	0	40	ACAB	in-vitro
CCC[C@H](CO)OC	90414795	WGWLUEYOKURLOE-ZCFIWIBFSA-N	118.176	0.794	0	40	ACAB	
Cn1c(=O)[nH]c2ccc(N)cc21	95922652	XVUHURUPLDWHPL-UHFFFAOYSA-N	163.180	0.449	0	40	ACAB	in-vitro
CC[C@@H]([C@H](C)N)S(C)(=O)=O	96524913	JHMNSRNFWLUGNS-WDSKDSINSA-N	165.258	0.157	0	40	ACAB	
COCCN[C@H]1CCO[C@@H]1C	98096619	TYEVHLJAVSOONI-SFYZADRCSA-N	159.229	0.400	0	40	ACAB	in-vitro
Nc1nnc2c(F)cc(F)cn12	98213467	VLHHOHFZJDNKKV-UHFFFAOYSA-N	170.122	0.590	0	40	ACAB	
CCc1noc([C@@H]2C[C@H](O)CN2)n1	98213704	CWEGJDPWSAGFTA-WDSKDSINSA-N	183.211	0.027	0	40	ACAB	
Cc1c(O)occc1=O	100380045	OXXDGKNPRNPMLS-UHFFFAOYSA-N	126.111	0.654	0	40	ACAB	biogenic
O[C@@H]1[C@H]2[C@H]3[C@@H]4C[C@@H]2[C@H]2[C@@H]4[C@H]3[C@@H]21	100714866	KSRRHRNTPWNNTN-GQOARYLASA-N	148.205	0.735	0	40	ACAB	
Cc1cc(CCCN)c(C)nn1	107329029	IGDYHSDNVVDOHR-UHFFFAOYSA-N	165.240	0.985	0	40	ACAB	
COC(=O)[C@@H]1CCO[C@H]1C(F)F	217643623	BEGLURATSGTIAO-RFZPGFLSSA-N	180.150	0.830	0	40	ACAB	
CC[C@@H]1CN[C@@H](CCN)C1	225751545	XSNSDFMWDHFAQK-YUMQZZPRSA-N	142.246	0.723	0	40	ACAB	
CCO[C@H]1C[C@@H](O)C1	238296698	QZQDATNTJZMTMH-IZLXSQMJSA-N	116.160	0.546	0	40	ACAB	
N[C@@H]1CC[C@H]2C[C@H]3CCCN2[C@@H]13	242648580	RBUXTMJYUYFALP-UTINFBMNSA-N	166.268	0.960	0	40	ACAB	
CN1C(=O)[C@H](N)[C@@]1(C)c1ccccc1	256049970	CCRWKFVXJOUDMZ-GXSJLCMTSA-N	190.246	0.701	0	40	ACAB	
O=[S@](O)c1cccc(F)n1	585672428	AYPRODCYCVTCQV-UHFFFAOYSA-N	161.157	0.801	0	40	ACAB	
CC(C)C[C](N)CC(=O)O	1560407699	USQWLABGMBQXQT-UHFFFAOYSA-N	144.194	0.998	0	40	ACAB	
CC(CO)(CO)CN1CCCCC1	1671117	BQYJHQPVQRPDCY-UHFFFAOYSA-N	187.283	0.463	0	40	ACAB	
COc1ccc([C@@](C)(O)C(=O)O)cc1	2547702	GLZYBYUIBZZEPT-SNVBAGLBSA-N	196.202	0.987	0	40	ACAB	
COc1ccc([C@@](C)(N)C(=O)O)cc1	3677007	CAILUIWIXZDVSZ-SNVBAGLBSA-N	195.218	0.954	0	40	ACAB	biogenic,in-vitro
CC[C@H](C)N1C(=O)CNC1=S	4940171	OEZFDTBNAXLZAV-YFKPBYRVSA-N	172.253	0.502	0	40	ACAB	
c1ccc(CNc2nnn[nH]2)cc1	5053133	XONYMCKGFMQQFX-UHFFFAOYSA-N	175.195	0.812	0	40	ACAB	
c1nc2c([nH]1)C1(CCNCC1)NCC2	8733331	NTAYHZGUFNPVLG-UHFFFAOYSA-N	192.266	0.134	0	40	ACAB	biogenic,in-vitro
O=C(O)CCc1nc2ncccn2n1	12399046	TXQZVOROAGZEIO-UHFFFAOYSA-N	192.178	0.142	0	40	ACAB	
COc1ccccc1CCNN	19168132	SVQDAZZAJHNZML-UHFFFAOYSA-N	166.224	0.701	0	40	ACAB	
CC(C)=CCSC(N)N	19319206	BTOYSGQVFXJLLV-UHFFFAOYSA-N	146.259	0.887	0	40	ACAB	
CNCC(=O)N1CCC[C@H](C)C1	19476309	RCSTXUPIAHXWGB-QMMMGPOBSA-N	170.256	0.464	0	40	ACAB	
CC(C)[C@@H](N)C(=O)NCc1ccco1	19513275	HFPQKDXEWFLZOA-SECBINFHSA-N	196.250	0.879	0	40	ACAB	
Cc1n[nH]c(=O)c(C(=O)O)c1C	20280880	PEEUHPHVIGBEJW-UHFFFAOYSA-N	168.152	0.085	0	40	ACAB	
O=C(NC1CCNCC1)C(F)(F)F	22012103	SVIRKOCSSOKHBX-UHFFFAOYSA-N	196.172	0.417	0	40	ACAB	
COCc1noc(N)c1C	26512578	COCSBCKCJKIMSS-UHFFFAOYSA-N	142.158	0.712	0	40	ACAB	
O=C1C[C@@H]2C[C@@H]2C1	32214758	WQQZKEFUOHKGII-SYDPRGILSA-N	96.129	0.985	0	40	ACAB	
COC(C)(OC)c1ccnc(N)n1	34099691	GNHWZRZIPQSPAM-UHFFFAOYSA-N	183.211	0.524	0	40	ACAB	
COC(=O)[C@H](C)[C@@H]1CCCCN1	34153568	GCGKGAUQXYNRQR-SFYZADRCSA-N	171.240	0.938	0	40	ACAB	
C[C@H](Nc1ccncc1)C(=O)O	35407240	SAAQPSNNIOGFSQ-LURJTMIESA-N	166.180	0.967	0	40	ACAB	
Cc1nc(C(C)(C)N)no1	36762257	QOGFVKATFSDNGB-UHFFFAOYSA-N	141.174	0.572	0	40	ACAB	in-vitro
NC[C@@H]1CCC[C@@H]1N1CCOCC1	37156981	DDIJIFBJNGYVQA-UWVGGRQHSA-N	184.283	0.446	0	40	ACAB	in-vitro
C[C@@H](C1CC1)N(C)CC(=O)NC1CC1	48341299	GJCSFSGDBXWOAT-QMMMGPOBSA-N	196.294	0.995	0	40	ACAB	
CNCC[C@@H]1CCOC1	53301980	LZTGGIUVKFDDMN-SSDOTTSWSA-N	129.203	0.632	0	40	ACAB	
COC(CNC1CC1)OC	57340898	VUOKSEMFKZRAOM-UHFFFAOYSA-N	145.202	0.357	0	40	ACAB	
N=C(N)Nc1cccc(CN)c1	59673485	WULVAFIGHJBILA-UHFFFAOYSA-N	164.212	0.451	0	40	ACAB	
Cc1ccc(-c2nnn[nH]2)nc1	64219864	GCWJZPIYCFBBHX-UHFFFAOYSA-N	161.168	0.570	0	40	ACAB	
Cc1cc(=O)c(OCC(=O)O)co1	72220566	UDHFTKZSJIQTFR-UHFFFAOYSA-N	184.147	0.412	0	40	ACAB	biogenic
O=C(O)[C@H]1CCc2oncc21	74343229	AQMWUQPZWRWAGH-BYPYZUCNSA-N	153.137	0.789	0	40	ACAB	
CN1C[C@@H](c2ccco2)[C@H](CN)C1	82872902	JXEZYJBAZKLSKS-RKDXNWHRSA-N	180.251	0.884	0	40	ACAB	
CC1(C)NCC[C@@H]1C(=O)O	84237470	WSUGTLDUOWLJAR-RXMQYKEDSA-N	143.186	0.459	0	40	ACAB	
COC(=O)C[C@@H](CN)C(F)(F)F	85113112	JKGVZTYBOLYLMD-BYPYZUCNSA-N	185.145	0.687	0	40	ACAB	
CCn1cncc1C[C@H](CN)C(=O)O	85183278	UYKZTIJVJYQGCB-SSDOTTSWSA-N	197.238	0.105	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2CC[C@@H]1C[C@@H]2O	169357094	VWUFGLKXNWAAIU-MVIOUDGNSA-N	156.181	0.478	0	40	ACAB	
CN1CC[C@@H](CC(=O)O)CC1=O	211849462	YFUWKLBBPSNGMZ-ZCFIWIBFSA-N	171.196	0.330	0	40	ACAB	
CCCN1C(=O)CC[C@@H]1CCC(N)=O	218287691	DSTBHOHQPWIFGR-QMMMGPOBSA-N	198.266	0.653	0	40	ACAB	
NC(=O)C[C@H]1CCCC2(C1)OCCO2	238555920	COOSCCYUVHPYBN-MRVPVSSYSA-N	199.250	0.795	0	40	ACAB	
CN(C)C(=O)/C=C/[C@@H]1CC[C@@H](O)C1	606302547	YFIWMUPNIMPKGN-HNEWHRDISA-N	183.251	0.792	0	40	ACAB	
CCOC(=O)c1nn(C)cc1F	616567883	CZHHRKMNXCUUEN-UHFFFAOYSA-N	172.159	0.736	0	40	ACAB	
CC[C@H](C)C(=N)N	1439399	VEXJSFASSDRQRD-BYPYZUCNSA-N	100.165	0.968	0	40	ACAB	in-vitro
CSc1ccnc(N)n1	1675981	DTGVQKUDTNRETI-UHFFFAOYSA-N	141.199	0.781	0	40	ACAB	in-vitro
COc1cc(CO)cc(O)c1OC	2561224	YEROGNXNQJEQDX-UHFFFAOYSA-N	184.191	0.902	0	40	ACAB	
CC(C)(C)NC(=O)N1CCC(=O)N1	4051367	ZUHQBCGPWCMUOI-UHFFFAOYSA-N	185.227	0.231	0	40	ACAB	
C[C@H]1C(=O)CCN(CCCO)[C@@H]1C	4127467	MJLJZHRSNXUBLH-RKDXNWHRSA-N	185.267	0.668	0	40	ACAB	
C[C@@H]1CN(C)[C@H](C)C[C@H]1O	4343752	ZMPIXCGEZCZGGJ-BWZBUEFSSA-N	143.230	0.707	0	40	ACAB	
C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O	5833520	OKDRUMBNXIYUEO-VHJVCUAWSA-N	154.165	0.405	0	40	ACAB	
NCCc1cccc(OCC(=O)O)c1	34164093	AWBCIZDYUXMRKU-UHFFFAOYSA-N	195.218	0.651	0	40	ACAB	
CC1(C)CN[C@]2(C)CCC(=O)N2C1	34188094	QNQGPTNLHJCUJS-JTQLQIEISA-N	182.267	0.954	0	40	ACAB	
OC[C@H]1CC[C@H](O)C1	34206596	ZBAXTIFHKIGLEJ-WDSKDSINSA-N	116.160	0.140	0	40	ACAB	in-vitro
Cc1nccc(NN)n1	39053117	KNVSBPFSYSUJOT-UHFFFAOYSA-N	124.147	0.071	0	40	ACAB	
Cc1cc(NC(=O)[C@@H](C)N)n(C)n1	42238446	ONEAEHRAJPTGEE-ZCFIWIBFSA-N	182.227	0.014	0	40	ACAB	
COCC(=O)OCC1CCNCC1	42768505	DJRITDKGYUIQOT-UHFFFAOYSA-N	187.239	0.176	0	40	ACAB	
N[C@@H]1CCN(CC(F)(F)F)C1=O	49647579	TWVHINYORFLENM-SCSAIBSYSA-N	182.145	0.108	0	40	ACAB	in-vitro
CC(C)N1[C@H](C)C[C@H](O)N1C=O	59366407	IPOGODLIZKKCOM-SFYZADRCSA-N	172.228	0.181	0	40	ACAB	
Cc1ccc([C@H]2CNC[C@@H]2C(=O)O)o1	68949911	PDYLVQVUSMVRCI-YUMQZZPRSA-N	195.218	0.976	0	40	ACAB	
C[C@H](N)C(=O)C(C)(C)C	72208886	KIRDOBGZMYZADK-YFKPBYRVSA-N	129.203	0.949	0	40	ACAB	
N=C1NC(=O)NC12CCCC2	72314407	DIUVPYHADIHUPG-UHFFFAOYSA-N	153.185	0.589	0	40	ACAB	in-vitro
Cc1ccnc([C@H]2COCCN2C)n1	72382220	KSBSHZJIAAMIBZ-SECBINFHSA-N	193.250	0.788	0	40	ACAB	
Nn1cc(Br)cn1	82164523	CUULXGYOJOXCHA-UHFFFAOYSA-N	161.990	0.359	0	40	ACAB	
Cn1nccc1[C@H]1CCNC1	82407934	PZNBWWUBSBNMEC-ZETCQYMHSA-N	151.213	0.497	0	40	ACAB	
O=C(O)[C@H]1C(C(F)(F)F)[C@@H]1C(=O)O	84249878	JVCIWCGGIJCSHA-JCYAYHJZSA-N	198.096	0.580	0	40	ACAB	
CCNC(=O)c1cccc(N)c1O	91365384	ZKFHHPVOCTXYGT-UHFFFAOYSA-N	180.207	0.724	0	40	ACAB	
C[C@H]1C(=O)NC(=O)N=C1Cl	100045350	JBSJYHGCPYAGPE-UWTATZPHSA-N	160.560	0.510	0	40	ACAB	
CC(=O)[C@@H]1C[C@@H](F)CN1C	200358014	UUEPTSRPKLYKNS-RQJHMYQMSA-N	145.177	0.618	0	40	ACAB	
CCOC(=O)C(F)(F)[S@@](C)=O	217573475	CXOMEBAPDMHKMA-LLVKDONJSA-N	186.179	0.521	0	40	ACAB	
N[C@H]1COC[C@@H]1Nc1ccc(F)cc1	218677385	UYENJVOJVPZJNT-UWVGGRQHSA-N	196.225	0.964	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@H]1[C@@H]2CC(=O)O	238856715	WYGVKCMTVYWSCK-CWKFCGSDSA-N	169.224	0.835	0	40	ACAB	
CCCOc1nn(C)cc1CN	256054530	WSCODLLYWHTGAM-UHFFFAOYSA-N	169.228	0.668	0	40	ACAB	
COC(=O)[C@]12CCCC[C@H]1CNC2	307387887	FJDHBNIQGCUZSC-WPRPVWTQSA-N	183.251	0.939	0	40	ACAB	
CNC(=S)NCc1ccncc1	71937	KRJWJYYQSGBZCI-UHFFFAOYSA-N	181.264	0.676	0	40	ACAB	
C[C@H](c1ccnc(N)n1)n1cncn1	1400708	OIQWDFYWJYGUFI-ZCFIWIBFSA-N	190.210	0.260	0	40	ACAB	
Cc1nc(N)nc(Cl)n1	2016227	BTBXQZKDOSYRDX-UHFFFAOYSA-N	144.565	0.416	0	40	ACAB	in-vitro
CCOc1cc(=O)[nH]c(CC)n1	2526782	IFDZSPSSHXIVTB-UHFFFAOYSA-N	168.196	0.731	0	40	ACAB	
O=C(O)c1n[nH]nc1Br	4059772	GQELEICZNFTBLS-UHFFFAOYSA-N	191.972	0.265	0	40	ACAB	
CSc1nnc2nc(O)cc(C)n12	4249833	JLIFYMAJYSQNSZ-UHFFFAOYSA-N	196.235	0.860	0	40	ACAB	
CCNC(=O)[C@H](N)[C@@H](C)CC	19483421	JZAVLWNRYOVJON-NKWVEPMBSA-N	158.245	0.496	0	40	ACAB	
C[C@@H]1CSCCN1	19875246	KZZPRWYOUNLBQK-RXMQYKEDSA-N	117.217	0.711	0	40	ACAB	in-vitro
OCc1cnc(Br)o1	30678085	YHORZBKNAWWYAP-UHFFFAOYSA-N	177.985	0.929	0	40	ACAB	
COc1cccc(C[C@@H](O)C(=O)O)c1	32009328	NYKBGDTVNFDPRC-SECBINFHSA-N	196.202	0.683	0	40	ACAB	
C[C@@H]1CC(=O)N[C@@H]1C	34295382	URLVRPKEOGBFHJ-RFZPGFLSSA-N	113.160	0.531	0	40	ACAB	in-vitro
CCn1cc(C)c(N)n1	35655697	SMAFTMQUUMTYLA-UHFFFAOYSA-N	125.175	0.794	0	40	ACAB	
Nc1cccc(NC(=O)CO)c1	36949452	BIYQLXLSSLKTNE-UHFFFAOYSA-N	166.180	0.200	0	40	ACAB	in-vitro
CCc1cccc(C(N)=O)n1	39064661	KLTLZURPIYLTIA-UHFFFAOYSA-N	150.181	0.743	0	40	ACAB	
COc1cc(C(=O)O)ccc1C(N)=O	39090519	HFUFXZZOXPAYBL-UHFFFAOYSA-N	195.174	0.492	0	40	ACAB	
CO[C@@H]1CCC[C@H]1NCC(=O)O	50373450	SFSHWKIUVAGAGS-RNFRBKRXSA-N	173.212	0.228	0	40	ACAB	
O=C1NC[C@H](c2ccccc2)C(=O)N1	61609508	VGXZFNLCZWMMFI-MRVPVSSYSA-N	190.202	0.610	0	40	ACAB	
O[C@@H]1CN[C@@H](C2CC2)C1	69970656	WQMQMQILRPCGGI-NKWVEPMBSA-N	127.187	0.119	0	40	ACAB	in-vitro
CCCc1nc(C(=O)OCC)n[nH]1	71009364	RWOZNKGASWPXJH-UHFFFAOYSA-N	183.211	0.934	0	40	ACAB	
O=Cc1cnc2nccn2c1	75629395	QIQSNPVWNYKNFW-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	
Nc1nccc2n[nH]cc12	79274864	YLEWQGYQMZGXSD-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	
C[C@H]1CNC[C@H]1CN1CCCC1	82560247	LVDSJCPHWJSWPB-UWVGGRQHSA-N	168.284	0.938	0	40	ACAB	
COC(=O)/C=C\C=C=O	87491351	SLYOWZGCTUQFHZ-RQOWECAXSA-N	126.111	0.103	0	40	ACAB	
Cc1cc(N2CC[C@@H](C(=O)O)C2)[nH]n1	96517174	MBQSIQVOZOJLRA-SSDOTTSWSA-N	195.222	0.629	0	40	ACAB	
CCc1ccnc(NN)c1	104535838	FDOWNLFBKGMCFM-UHFFFAOYSA-N	137.186	0.930	0	40	ACAB	
CC1([C@H](N)C(=O)O)CCOCC1	144704298	XBLRXNXOWSIDAG-ZCFIWIBFSA-N	173.212	0.215	0	40	ACAB	
FC(F)OC[C@H]1CCCN1	158844721	PBWSPIRCCNCEFJ-RXMQYKEDSA-N	151.156	0.978	0	40	ACAB	
C[Si](C)(CO)CCCO	195760913	IPGKTUOFMCMZJR-UHFFFAOYSA-N	148.278	0.609	0	40	ACAB	
N[C@@H]1CCC[C@H]2NC(=O)CC[C@@H]12	217727208	JREXCPONFPXSTI-XLPZGREQSA-N	168.240	0.392	0	40	ACAB	
Cc1cncc(O[C@H]2CCNC2)n1	225221389	WXPWRYIOJIFOFF-QMMMGPOBSA-N	179.223	0.526	0	40	ACAB	
CC(C)(C)OC(=O)NC[C@@H](O)CF	257811064	AWZUCIJZJKOZFP-LURJTMIESA-N	193.218	0.842	0	40	ACAB	
Cc1ccc(NC(=O)C(N)=O)cc1F	336352977	MMBOLYDZVNZFLQ-UHFFFAOYSA-N	196.181	0.558	0	40	ACAB	
Cc1nn2c(C)ccnc2c1N	575441528	AFODCLPFHVZDSV-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
COC1(C(=O)N[C@H]2C[C@@](C)(O)C2)CC1	648932183	JZFZRYIPHJFMOU-OTSSQURYSA-N	199.250	0.195	0	40	ACAB	
CCN(C)C(=O)c1cc(N)nn1CC	685936601	KDUOZDSJLSJJTJ-UHFFFAOYSA-N	196.254	0.577	0	40	ACAB	
COCC1(N(C)C)CCNCC1	686208082	DJZUFNPNXAIPOO-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	
O=C(O)c1ncnc2occc12	953111077	XBJYRXATDJWPKB-UHFFFAOYSA-N	164.120	0.921	0	40	ACAB	
O=C1CN(c2ccccc2)C(=O)N1	225681	MPAFAYXEPQCBPP-UHFFFAOYSA-N	176.175	0.743	0	40	ACAB	in-vitro
CC(C)(C)C(=O)CP(=O)(O)O	1572445	DGPQZGOPASHPGB-UHFFFAOYSA-N	180.140	0.779	0	40	ACAB	in-vitro
O=C(N[C@@H]1CCC[C@@H]1O)C(F)(F)F	1614217	BEQSKKYOZUIGIP-UHNVWZDZSA-N	197.156	0.578	0	40	ACAB	
O=S1(=O)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1	5157136	QXFZZULXEGYJJE-BZNPZCIMSA-N	184.260	0.853	0	40	ACAB	
Cn1c(=O)oc2c(N)cccc21	11632528	SHMJLEVDCHNJNS-UHFFFAOYSA-N	164.164	0.714	0	40	ACAB	in-vitro
O=C(Nc1ccccn1)[C@@H]1CCCN1	11754526	RGIPDGUAQWJXED-QMMMGPOBSA-N	191.234	0.772	0	40	ACAB	
COC(=O)c1cnc(N(C)C)s1	16186638	TVSUOLWZEWGZOZ-UHFFFAOYSA-N	186.236	0.996	0	40	ACAB	
CCC1N(C)CCCN1C	19319381	SFPKPXDJZVKVRD-UHFFFAOYSA-N	142.246	0.990	0	40	ACAB	
C[C@H](NN)c1ccc2c(c1)OCCO2	19391283	ZHDNTHXWWWXNLD-ZETCQYMHSA-N	194.234	0.982	0	40	ACAB	
CCCNCCC(=O)NC	19736988	RRELTSVUBDBKNH-UHFFFAOYSA-N	144.218	0.122	0	40	ACAB	
CCn1cc(C(=O)O)ccc1=O	21008747	HJLSHTUWUNZCOO-UHFFFAOYSA-N	167.164	0.566	0	40	ACAB	
C[C@@H](NCCN)c1ccco1	22032731	TWZNTMNSIZCMKH-SSDOTTSWSA-N	154.213	0.889	0	40	ACAB	
COC(=O)N[C@@H](C(=O)O)C(C)(C)C	32098718	NWPRXAIYBULIEI-YFKPBYRVSA-N	189.211	0.842	0	40	ACAB	in-vitro
COC(=O)CCCCO	33505940	JYXTZNBQHSHEKP-UHFFFAOYSA-N	132.159	0.322	0	40	ACAB	in-vitro
O=Cc1ccc[n+]([O-])c1	33986585	LNYJHQOHEHEMOO-UHFFFAOYSA-N	123.111	0.133	0	40	ACAB	in-vitro
CCOC(=O)C[C@@H](O)C(F)F	34286281	AVOIWRHEAKPCCW-SCSAIBSYSA-N	168.139	0.566	0	40	ACAB	
Nc1cccnc1N1CCC[C@@H](O)C1	35612373	VZBMJPIPDWKADV-MRVPVSSYSA-N	193.250	0.625	0	40	ACAB	
C[C@@](N)(CO)c1ccc(O)cc1	38124559	SGVBDDXPJFOINL-SECBINFHSA-N	167.208	0.558	0	40	ACAB	in-vitro
NC[C@@H]1CCCC[C@@H]1C(=O)O	39066681	XOISOAJGMXHXPL-BQBZGAKWSA-N	157.213	0.836	0	40	ACAB	
COC(=O)[C@@H]1c2ccccc2C[C@@H]1N	39083680	MMHFVBZUVMSBLR-VHSXEESVSA-N	191.230	0.827	0	40	ACAB	
CC(C)C1=NNC(=O)CC1	39095597	CWCDVJSJBVFNJK-UHFFFAOYSA-N	140.186	0.908	0	40	ACAB	
O=C(O)c1cccn(CC2CC2)c1=O	39956183	YLEMKSGXWUJNDU-UHFFFAOYSA-N	193.202	0.957	0	40	ACAB	
CN(CCO)CC(=O)c1ccco1	48937277	DPLYULQBPLQOIU-UHFFFAOYSA-N	183.207	0.386	0	40	ACAB	
CCCCS(=O)(=O)CCCCN	58251592	SXAXVIVDXUMGGU-UHFFFAOYSA-N	193.312	0.940	0	40	ACAB	
Cc1ccc([C@H]2CNC[C@H]2C(=O)O)o1	68949914	PDYLVQVUSMVRCI-JGVFFNPUSA-N	195.218	0.976	0	40	ACAB	
CSCc1nnc(S)n1N	69985366	BQGTZGCTDOFWIJ-UHFFFAOYSA-N	176.270	0.144	0	40	ACAB	
C[C@@H]1CC(N)C[C@@H](C)N1C	72206937	AEQIISCRAPOKNR-RNFRBKRXSA-N	142.246	0.816	0	40	ACAB	
O=C(O)C(=O)OCc1ccccc1	75569720	VYLDBYOSHBXGNF-UHFFFAOYSA-N	180.159	0.814	0	40	ACAB	
O=C1CNc2cc(O)ccc2N1	76594699	AINRWJHBDLUXCI-UHFFFAOYSA-N	164.164	0.756	0	40	ACAB	
C[C@H](N)C(=O)NCc1cncs1	79422157	JRQHICDFHDXDAW-YFKPBYRVSA-N	185.252	0.107	0	40	ACAB	
Cc1cn2c(n1)CC[C@H](C(=O)O)C2	82396669	IPCHLUCENVOLLJ-ZETCQYMHSA-N	180.207	0.839	0	40	ACAB	
CC1(C)NCC[C@H]1C(=O)O	84237467	WSUGTLDUOWLJAR-YFKPBYRVSA-N	143.186	0.459	0	40	ACAB	
N[C@H](C(=O)O)[C@H]1CCCC(=O)C1	84304963	ASMJMACPOPZHFT-FSPLSTOPSA-N	171.196	0.158	0	40	ACAB	
CO[C@]1(CN)CCSC1	85099854	XLZKGXZHSKZMHI-LURJTMIESA-N	147.243	0.467	0	40	ACAB	
CN(c1cnccn1)C1CCNCC1	95070651	IKTBPWQPFMQDGI-UHFFFAOYSA-N	192.266	0.665	0	40	ACAB	
OC1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2	100259800	AUKWRHADVIQZRJ-GQDYVDLUSA-N	168.236	0.918	0	40	ACAB	
CC(C)n1cnnc1C=O	107324127	FRWMDMMESWEKFU-UHFFFAOYSA-N	139.158	0.672	0	40	ACAB	
NCC1=CN=CN2C=CC=C[C@H]12	169748326	BBBFQKVLALALIS-SECBINFHSA-N	161.208	0.625	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2CCOC[C@H]21	216409611	ASUKEWRBGZOLAH-HSUXUTPPSA-N	142.154	0.354	0	40	ACAB	
CNC(=O)C1C[C@@H]2CCC[C@H](C1)C2O	217600775	SWFRKIRTOKWFSU-BQKDNTBBSA-N	197.278	0.920	0	40	ACAB	
COCCN[C@@H]1CCC[C@H]1N	218870836	NRZSYEZHEQNCBW-HTQZYQBOSA-N	158.245	0.102	0	40	ACAB	
CC(=O)O[C@H]1C[C@H]2C[C@H](O)C[C@H]1N2C	255961895	AEVQETQLKSVJET-RGOKHQFPSA-N	199.250	0.146	0	40	ACAB	
CC[C@@]1(C)C[C@@]1(N)CO	256051065	HOJZQYPEWBACFT-NKWVEPMBSA-N	129.203	0.496	0	40	ACAB	
CC(C)n1cc(C=O)c(C(=O)O)n1	536955001	RZKJUENTVSAPMB-UHFFFAOYSA-N	182.179	0.975	0	40	ACAB	
CNc1ncnc2[nH]c(N(C)C)nc12	1622171	LIWDCWRMDUFRLB-UHFFFAOYSA-N	192.226	0.461	0	40	ACAB	
Nc1cc2[nH]c(=O)sc2cc1N	2525886	MVNQBUYZEFYXCF-UHFFFAOYSA-N	181.220	0.754	0	40	ACAB	in-vitro
CC(=O)[C@](C)(O)c1cccnc1	4343186	BBHFQKRWDDXEHN-VIFPVBQESA-N	165.192	0.878	0	40	ACAB	
COC(=O)[C@@H](C)Oc1ccc(O)nn1	4815865	HYLUAVHBBUQJHM-RXMQYKEDSA-N	198.178	0.123	0	40	ACAB	
CC[C@H](C)[n+]1cc(=O)o[nH]1	5925453	SHJLCCKPLRBXKH-YFKPBYRVSA-O	143.166	0.226	0	40	ACAB	
C[C@@H]1N=NNN1C	6441805	MKBCQQNIHAUPNB-GSVOUGTGSA-N	100.125	0.150	0	40	ACAB	
CC(=O)[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C	16034520	VARYFHQLQGDWFX-XKSSXDPKSA-N	185.267	0.667	0	40	ACAB	
CCc1nonc1N	16752464	OTERRMWTPZGJLB-UHFFFAOYSA-N	113.120	0.214	0	40	ACAB	in-vitro
COC(=O)/C=C\c1ccc[n+]([O-])c1	17140138	VOKWRXXMQMLWEE-PLNGDYQASA-N	179.175	0.506	0	40	ACAB	
C[C@H]1C[C@H]1CNN	19278894	PEMSSOFWUSHKLU-WHFBIAKZSA-N	100.165	0.106	0	40	ACAB	in-vitro
Cn1nccc1-c1cc(N)[nH]n1	20417562	FZXURVYFPRRNKF-UHFFFAOYSA-N	163.184	0.392	0	40	ACAB	
N[C@@H]1CCC[C@H]1N1CCOCC1	22002041	FBNNRVHRAAGBMX-RKDXNWHRSA-N	170.256	0.198	0	40	ACAB	in-vitro
CC(C)N(C)CCCN	22161644	BYMMQCFMKZXWCN-UHFFFAOYSA-N	130.235	0.675	0	40	ACAB	in-vitro
C1CC([C@@H]2CNCCN2)C1	23890650	DSHDROYIJFRITB-QMMMGPOBSA-N	140.230	0.348	0	40	ACAB	
N=C(N)Nc1nc2cccnc2o1	33784144	ZEFSJAZXTKHFFI-UHFFFAOYSA-N	177.167	0.528	0	40	ACAB	
C[C@]1(CO)CCCC(=O)N1	34300052	BXPUUCFMRWKGQO-SSDOTTSWSA-N	143.186	0.038	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H]1CO	38233943	HVAGTCIDQYNDNN-PHDIDXHHSA-N	144.170	0.178	0	40	ACAB	
Cc1cc(=O)c(O)c(CO)o1	38973032	NRHSKONRJVZHAX-UHFFFAOYSA-N	156.137	0.146	0	40	ACAB	
C=Cc1ccccc1S(N)(=O)=O	39053973	VCKYSUDRSZHWKR-UHFFFAOYSA-N	183.232	0.977	0	40	ACAB	
CCOC(=O)[C@]1(C)CCCN1	39115627	GFZALZKFOASWKW-QMMMGPOBSA-N	157.213	0.692	0	40	ACAB	in-vitro
Cc1ccc(O)c(NN)c1	39157216	UCGNEEMEEFEBNS-UHFFFAOYSA-N	138.170	0.986	0	40	ACAB	
CC(=O)N[C@@H](C(C)=O)C(C)C	39210035	XGCMPDWANHAGBK-MRVPVSSYSA-N	157.213	0.736	0	40	ACAB	
Cc1nnc([C@H]2CCCCN2)n1C	42013829	PVEHGFZDNJTPGV-MRVPVSSYSA-N	180.255	0.938	0	40	ACAB	
O=C(O)c1ccnc(NCCO)c1	42783859	SUHYAPHKFXNWSJ-UHFFFAOYSA-N	182.179	0.184	0	40	ACAB	
CO[C@@H]1CCC[C@@H]1C(=O)O	62759121	KHFKWNMKMOBOLL-NTSWFWBYSA-N	144.170	0.886	0	40	ACAB	
Cc1ccc([C@@H]2[C@H](N)C(=O)N2C)cc1	72228254	MEFDSTFMDYCNNX-VHSXEESVSA-N	190.246	0.835	0	40	ACAB	
O=C(O)Cc1nc(C(F)(F)F)no1	74242931	XSYPUJPUSSJOGN-UHFFFAOYSA-N	196.084	0.716	0	40	ACAB	
N[C@H]1Cc2ccccc2N(O)C1	79016999	KOVJVYABLVJYRF-QMMMGPOBSA-N	164.208	0.766	0	40	ACAB	
NC1(c2nnc3n2CCCC3)CCC1	83278534	MATMXHKMDSPCSZ-UHFFFAOYSA-N	192.266	0.952	0	40	ACAB	in-vitro
NC(=O)Cc1ccc(C(=O)O)cc1	88189754	YMKXCDDRWMQOBA-UHFFFAOYSA-N	179.175	0.413	0	40	ACAB	
Cn1c(Cl)cnc1Cc1nnn[nH]1	95216067	YFZMOWUBJXNLGK-UHFFFAOYSA-N	198.617	0.177	0	40	ACAB	
O=C1C[C@H](c2ccco2)C(=O)N1	100038010	XVRLJTRVKUZFHQ-RXMQYKEDSA-N	165.148	0.410	0	40	ACAB	
CC[C@@H]1C(=O)NN=C1C	100127026	UXHVLIUKMCNXNV-YFKPBYRVSA-N	126.159	0.518	0	40	ACAB	
CC12[C@H]3C=CC(C=C[C@H]31)S2(=O)=O	101037195	ZSGOZKAWRKMKDJ-VGKQMMLZSA-N	182.244	0.914	0	40	ACAB	
CCN[C@H]1CN2CCC[C@H]1C2	101724976	DSITXTNCURRQFP-IUCAKERBSA-N	154.257	0.690	0	40	ACAB	
NCCC1(CN)CCCC1	113061249	NMQBXMXGZIXHCB-UHFFFAOYSA-N	142.246	0.854	0	40	ACAB	
CCOC(=O)[C@H]1CNC[C@@H]1CC	125902136	SVEHWKCSSNSKAG-YUMQZZPRSA-N	171.240	0.795	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](CO)C1(C)C	197209224	HGNLPBSEBMGOKI-RQJHMYQMSA-N	172.224	0.814	0	40	ACAB	
COc1cc2ncc(CO)c(C)n2n1	225725807	QXKNKNADYAUXLE-UHFFFAOYSA-N	193.206	0.539	0	40	ACAB	
NCc1ncnc2cc[nH]c12	238613057	WVECZUJRYYYABV-UHFFFAOYSA-N	148.169	0.417	0	40	ACAB	
Nc1ccnc(CCCO)c1	238657832	NEXAVYXUDRFFJL-UHFFFAOYSA-N	152.197	0.589	0	40	ACAB	
OC[C@@H]1C[C@@H]1[C@H]1CCCO1	251524718	XDDQGESXGHHYMG-BIIVOSGPSA-N	142.198	0.794	0	40	ACAB	
CN1C[C@]2(CCCCN2)CC1=O	258581746	SMEDQQBBVYKYKS-VIFPVBQESA-N	168.240	0.361	0	40	ACAB	
CCN1C(=O)C[C@@H](C(=O)O)C1(C)C	259134493	DEUVPTYNCDOCIE-LURJTMIESA-N	185.223	0.718	0	40	ACAB	
Cn1nc(Cn2cccn2)cc1N	408716375	MFBGPDKJBYUGQU-UHFFFAOYSA-N	177.211	0.247	0	40	ACAB	
Cc1nccnc1N[C@H]1COC[C@@H]1F	585297348	BDOYGENIGXTDPJ-YUMQZZPRSA-N	197.213	0.934	0	40	ACAB	
c1cn(CCN2CCCC2)nn1	699102561	XUYWCVSFTIVZFA-UHFFFAOYSA-N	166.228	0.374	0	40	ACAB	
O=C1CN(c2ccc(O)cc2)C(=O)N1	81278	AJSRHILLPJYTMO-UHFFFAOYSA-N	192.174	0.448	0	40	ACAB	in-vitro
N=C(N)Cc1ccc2c(c1)OCO2	1433241	JAAMYYCAHSQEPC-UHFFFAOYSA-N	178.191	0.894	0	40	ACAB	
O=CN1CCN(c2ccccc2)CC1	1575350	ZJQOHRIHVHFULX-UHFFFAOYSA-N	190.246	0.965	0	40	ACAB	
Cc1nc2ncnc(N)c2nc1C	4243472	GRMUOCOPYREGEW-UHFFFAOYSA-N	175.195	0.619	0	40	ACAB	
CN/C=C1/CCOC1=O	4771842	JWLLZZHOXWKUDO-PLNGDYQASA-N	127.143	0.037	0	40	ACAB	
Cc1nnc(NC2=NCCO2)s1	6494229	HMNYRMQALFFIGT-UHFFFAOYSA-N	184.224	0.645	0	40	ACAB	
CCSCCOCCOCCO	6791025	RNWZTFRUBKFZJV-UHFFFAOYSA-N	194.296	0.765	0	40	ACAB	
CCn1ccnc1[P@](C)(=O)O	12523636	OLZBXWOCINQQNH-UHFFFAOYSA-N	174.140	0.429	0	40	ACAB	
COc1ccccc1[C@H](O)CO	14503453	YAMCOXRGEIUXEU-MRVPVSSYSA-N	168.192	0.721	0	40	ACAB	
COc1cc(C=O)cc(OC)n1	14982706	VVFYKYAJHFLXGP-UHFFFAOYSA-N	167.164	0.911	0	40	ACAB	
CC(=O)CC(=O)Nc1cc(C)[nH]n1	16283455	PGUWDUKWZJRATP-UHFFFAOYSA-N	181.195	0.636	0	40	ACAB	
CCN(CC)Cn1nc(O)ccc1=O	19608471	PVHFKFUPNZLJTB-UHFFFAOYSA-N	197.238	0.248	0	40	ACAB	
COC(=O)C1(C(C)=O)CCOCC1	34049753	IMGDPCBVSHGKDZ-UHFFFAOYSA-N	186.207	0.545	0	40	ACAB	
O=C(O)[C@H]1NCC[C@@H]1C1CC1	34596370	QQGTVBMZYONHPG-RQJHMYQMSA-N	155.197	0.459	0	40	ACAB	
NCc1ccc2c(=O)cc[nH]c2c1	38760565	CBYIXOGCVSMBQK-UHFFFAOYSA-N	174.203	0.987	0	40	ACAB	in-vitro
CC1(C)CCCN[C@H]1C(=O)O	38973064	BNWYNDSKZRWDFN-LURJTMIESA-N	157.213	0.849	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1NC[C@H]2C[C@H]21	39115615	QJFZMDWMBRUEMA-FSDSQADBSA-N	155.197	0.157	0	40	ACAB	
N[C@@H]1c2ccccc2OC[C@H]1O	39202073	JVPRWKWUBCZNJO-VXNVDRBHSA-N	165.192	0.440	0	40	ACAB	
O[C@@H]1CCN(c2cc(Cl)ncn2)C1	44117924	LKGMLJYQCXYCRF-ZCFIWIBFSA-N	199.641	0.701	0	40	ACAB	
CC[C@@H](N)CCO	44232452	GMQNGMZJGKHTIA-RXMQYKEDSA-N	103.165	0.106	0	40	ACAB	in-vitro
c1cc(O[C@H]2CCNC2)ccn1	51867970	GCOMELDNUZKQDJ-VIFPVBQESA-N	164.208	0.822	0	40	ACAB	in-vitro
COc1ccnc(O[C@@H]2CCNC2)n1	51868461	IGBREMBCBGCSRS-SSDOTTSWSA-N	195.222	0.226	0	40	ACAB	
CC1(C)CN(C(=O)C2CC2)CCN1	62566874	MFLLUTUMZCKQQF-UHFFFAOYSA-N	182.267	0.607	0	40	ACAB	in-vitro
CN(C)C(=O)N1CCNC(C)(C)C1	62567218	LQHSBIYDPVGSQU-UHFFFAOYSA-N	185.271	0.352	0	40	ACAB	in-vitro
N[C@@H]1COc2cc(O)ccc2C1	64874262	PFNVSBUBALVUOJ-ZETCQYMHSA-N	165.192	0.654	0	40	ACAB	
NC(=S)c1ccnc(=S)[nH]1	72206910	AEYHYVJAAXWDDJ-UHFFFAOYSA-N	171.250	0.773	0	40	ACAB	
CO[C@@H](C)c1noc(CN)n1	72417680	NMQGVCOWNSRMSZ-BYPYZUCNSA-N	157.173	0.236	0	40	ACAB	
CN[C@@H](C(=O)O)[C@@H](C)OC(C)(C)C	75579250	KYXQLWFONOUGLB-RNFRBKRXSA-N	189.255	0.863	0	40	ACAB	
O=C(O)[C@H]1CCC(=O)N2CCC[C@H]12	82394437	LFGIUWXFBPKTOS-NKWVEPMBSA-N	183.207	0.472	0	40	ACAB	
C[C@@H]1CCOC[C@@H]1N	82411738	VGEVIMUDDPBAQQ-RITPCOANSA-N	115.176	0.370	0	40	ACAB	
CN(C)c1ccnc(CC(=O)O)c1	83273545	AHMKCAPHIUAVAL-UHFFFAOYSA-N	180.207	0.775	0	40	ACAB	
OC1(c2cccc(F)c2F)CNC1	83823748	RQNDOAYWHUWALP-UHFFFAOYSA-N	185.173	0.756	0	40	ACAB	
C1C[C@H]2CC[C@@H](CN1)O2	84238507	WWPSNCRLHCSSDS-RQJHMYQMSA-N	127.187	0.527	0	40	ACAB	
O=C(O)Cn1ccc(C(F)F)n1	85020543	JPQWBOAZSRCZGT-UHFFFAOYSA-N	176.122	0.905	0	40	ACAB	in-vitro
NC(=O)C[C@]1(C(=O)O)CCCCC1=O	97053454	IQFURPBHZMYPJS-SECBINFHSA-N	199.206	0.076	0	40	ACAB	in-vitro
O=C1CC[C@@H]2C[C@@H]1O2	101043180	YXLQQLFSEGOUQJ-XINAWCOVSA-N	112.128	0.507	0	40	ACAB	
COc1cccc([C@H](C)NN)n1	104560134	GBEIHCQBTJSDCW-LURJTMIESA-N	167.212	0.615	0	40	ACAB	
Cn1ncc(C(=O)O)c1F	145276015	HPJHSHAZYYNSCB-UHFFFAOYSA-N	144.105	0.257	0	40	ACAB	
C[C@H]1CN([C@H](C)C(=O)O)C[C@H](C)O1	169619816	MXAGXWIBRZPNRW-BIIVOSGPSA-N	187.239	0.569	0	40	ACAB	
Cn1cc(C(=O)O)c(F)n1	203089095	QJOPEADUKDOQSB-UHFFFAOYSA-N	144.105	0.257	0	40	ACAB	
Nc1nccc(C(F)F)n1	211804781	SUVMSNKJNMLRRL-UHFFFAOYSA-N	145.112	0.996	0	40	ACAB	
O=C(O)[C@H]1CN[C@@H]1C(F)(F)F	252494960	OJDAMECFPSMRDF-HRFVKAFMSA-N	169.102	0.221	0	40	ACAB	
N[C@@H]1CCCN(c2cnnc(O)c2)C1	575415151	MFHJSMUMNZGMGC-SSDOTTSWSA-N	194.238	0.110	0	40	ACAB	
O[C@@H]1CCN(c2ncncc2F)C1	675008442	YWDHXVCAIPZFHK-ZCFIWIBFSA-N	183.186	0.187	0	40	ACAB	
CN(C(=O)C1CCC1)[C@@H]1COC[C@@H]1O	708602016	KBDRSGORPGSESR-BDAKNGLRSA-N	199.250	0.005	0	40	ACAB	
NN1CCn2c1nc1ccccc12	17481	ZHXYNGNXFXKUEE-UHFFFAOYSA-N	174.207	0.730	0	40	ACAB	
COc1nnnn1-c1ccccc1	118576	DNUDWBDSMDXSKS-UHFFFAOYSA-N	176.179	0.671	0	40	ACAB	
ONc1ncnc2nc[nH]c12	2558668	CBCQWVQNMGNYEO-UHFFFAOYSA-N	151.129	0.154	0	40	ACAB	in-vitro
CCCn1cc(C)c(=O)[nH]c1=O	2573537	NIZKHFVKEVLTSD-UHFFFAOYSA-N	168.196	0.255	0	40	ACAB	
O=C1OCC[C@@H]1NC1=NCCC1	4166356	CYLFWQVTXCWLQV-LURJTMIESA-N	168.196	0.084	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H](CC)CN1	4203181	CKBSFVQGQNNQNH-JGVFFNPUSA-N	171.240	0.938	0	40	ACAB	
O=C(O)[C@@]12CCCC[C@H]1CNC2	4203766	OYGHXKZRQIOTKL-IONNQARKSA-N	169.224	0.851	0	40	ACAB	
O=C1N=CN[C@@H]1c1ccccc1	5743056	YHZWDSADTNUAOZ-MRVPVSSYSA-N	160.176	0.886	0	40	ACAB	
Cc1ccc(O)c2c1C(=O)[C@](C)(O)O2	14447781	DCRGULRFFRBGTR-SNVBAGLBSA-N	194.186	0.984	0	40	ACAB	biogenic,in-vitro
OC[C@H]1CCCN2CCC[C@@H]12	14616442	DATGBSBEMJWBMW-BDAKNGLRSA-N	155.241	0.853	0	40	ACAB	
CNC(=O)NC1(C(=O)O)CCCC1	19257293	CBPACNWSZHPURF-UHFFFAOYSA-N	186.211	0.313	0	40	ACAB	in-vitro
COC(=O)C1(C(=O)OC)CC[C@@H]1C	32136477	OQTZRIUJDWUIFM-LURJTMIESA-N	186.207	0.749	0	40	ACAB	
C[C@H]1CCCN(C(=O)/C=C\C(=O)O)C1	32626684	MUGVIRKRXMKLES-LGYSABEFSA-N	197.234	0.886	0	40	ACAB	
CCN1C(=O)N[C@](C)(C2CC2)C1=O	32666289	CEKBKCRUSJSSNT-SECBINFHSA-N	182.223	0.727	0	40	ACAB	
Oc1ccc2c(c1)[C@@H](O)CNC2	33610685	LJRLBPHJWAJIOD-VIFPVBQESA-N	165.192	0.529	0	40	ACAB	in-vitro
C[C@@H]1CCC[C@](N)(C(N)=O)C1	37460008	SDIIMRDPIGEJIP-HTRCEHHLSA-N	156.229	0.379	0	40	ACAB	
CC(=O)c1c(C)[nH]c(C(N)=O)c1C	37624386	VUMSRWTUNAYGDT-UHFFFAOYSA-N	180.207	0.933	0	40	ACAB	
CC1(C)C[C@]1(CN)C(=O)O	38809937	ZIDXPEFTBREKLG-ZETCQYMHSA-N	143.186	0.446	0	40	ACAB	
CCOc1ncc(C=O)cn1	39062289	NBVADWRNQAZAOK-UHFFFAOYSA-N	152.153	0.688	0	40	ACAB	
Cn1c(=O)[nH]c2cnccc21	39204263	YMJWXQIUTGOQMQ-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	in-vitro
Nc1ccsn1	39310093	IYCKMNAVTMOAKD-UHFFFAOYSA-N	100.146	0.725	0	40	ACAB	in-vitro
C[n+]1ccn(C(F)F)c1	43879539	TVBWRWCCKDQROX-UHFFFAOYSA-N	133.121	0.708	0	40	ACAB	
COc1cc2c(=O)cc[nH]c2cn1	44138576	IZNOIEBRRPDYSG-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	in-vitro
Cc1cc(N2CC[C@@H](N)C2)ncn1	45954429	XMQPLDRLZRIYLU-MRVPVSSYSA-N	178.239	0.322	0	40	ACAB	
OC1CCN(CC2CCOCC2)CC1	52175439	FZXFOFLGSILCOJ-UHFFFAOYSA-N	199.294	0.870	0	40	ACAB	
NC(=S)[C@@H]1CN2CCC[C@H]2CO1	57218449	XYTSWSRPTJQXAQ-BQBZGAKWSA-N	186.280	0.136	0	40	ACAB	in-vitro
C[C@@H](N)C12CCCN1CCC2	59031444	IHQTYWSHCYTPNW-MRVPVSSYSA-N	154.257	0.962	0	40	ACAB	
c1csc([C@@H]2CNCCO2)n1	68587073	GBGMYPGSDOAQHU-LURJTMIESA-N	170.237	0.804	0	40	ACAB	in-vitro
NC[C@H](C(=O)O)C1CCC1	76575877	OBOXWJPGIYSPDW-LURJTMIESA-N	143.186	0.446	0	40	ACAB	
CCC(C)(C)CS(N)(=O)=O	81140618	ITIQGFLJUWTTRF-UHFFFAOYSA-N	165.258	0.711	0	40	ACAB	in-vitro
COC(=O)c1c(C)nsc1N	82685270	LVSWPNVUWWOXPI-UHFFFAOYSA-N	172.209	0.820	0	40	ACAB	
C[C@@H](CCN)c1nc[nH]n1	87634800	CMLUVBXUDBVQFO-YFKPBYRVSA-N	140.190	0.257	0	40	ACAB	
F[C@H]1CNCC[C@H]1N1CCC1	95743451	JYRRFTJTUNIUCA-JGVFFNPUSA-N	158.220	0.392	0	40	ACAB	
CCO[C@H]1C[C@@](O)(CN)C1(C)C	96300643	PMWXOLMMZHLFDC-IONNQARKSA-N	173.256	0.511	0	40	ACAB	in-vitro
COc1cc(CC(=O)O)ccc1N	104459299	NLQUGXNBGZREQP-UHFFFAOYSA-N	181.191	0.905	0	40	ACAB	
CO[C@H]1CCNC[C@H]1F	107272515	NKLOYRQCMQNZOI-RITPCOANSA-N	133.166	0.333	0	40	ACAB	
OC[C@H]1COc2ncccc2O1	139034282	SRRMBVYNKSMVGO-LURJTMIESA-N	167.164	0.214	0	40	ACAB	
Cn1c(=O)[nH]c2c(F)cccc2c1=O	214759412	RVLGUERABLZNMQ-UHFFFAOYSA-N	194.165	0.366	0	40	ACAB	
NC1C[C@@H]2CC[C@H](C1)C21OCCO1	225755984	FFKCNTBAGHVZEZ-JVHMLUBASA-N	183.251	0.877	0	40	ACAB	
O[C@@H]1C[C@H]2[C@@H]3CCCN2[C@@H](C1)C3	252484078	FNRONCYRWIWBDY-IMSYWVGJSA-N	167.252	0.994	0	40	ACAB	
CC[C@@]1(C)C[C@@]1(N)CN	256052999	PPFBATKBRZNGPO-NKWVEPMBSA-N	128.219	0.463	0	40	ACAB	
Cc1cncc(O[C@@H]2CCCNC2)n1	585651430	MIBIMSHQCRNZAJ-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
COC(=O)[C@H](CO)Nc1ccccc1	1610107	IOCACIPHKLRGID-VIFPVBQESA-N	195.218	0.632	0	40	ACAB	
CCc1c[n+]([O-])c(C)cc1C(=O)O	1669104	WQJNNWHYQVCPBW-UHFFFAOYSA-N	181.191	0.889	0	40	ACAB	
CC(C)c1[nH]c(=O)[nH]c(=O)c1Cl	1689133	OXHLDKBZNVYAHH-UHFFFAOYSA-N	188.614	0.840	0	40	ACAB	
O=C1CN(c2ccc(F)cc2)C(=O)N1	5674271	NRVKTZGNDCCPSV-UHFFFAOYSA-N	194.165	0.882	0	40	ACAB	
N[C@@H](c1ncccn1)C1CC1	17787192	KRYJBWYSJJZBFV-SSDOTTSWSA-N	149.197	0.886	0	40	ACAB	
CN1CC[C@H]2CC[C@@H](C1)N2C	19366555	BBPCNOYGLKGKGV-BDAKNGLRSA-N	154.257	0.785	0	40	ACAB	
COCCOc1ncccc1N	19403106	JRBZDPWWGGLQNE-UHFFFAOYSA-N	168.196	0.689	0	40	ACAB	in-vitro
O=C(O)CNCc1ccncc1	21952578	VGXJOVFCVXOPPA-UHFFFAOYSA-N	166.180	0.256	0	40	ACAB	
Cc1nccnc1N(C)C	26716776	FVIOLJXJPWNFRB-UHFFFAOYSA-N	137.186	0.851	0	40	ACAB	
CCOC(=O)[C@H]1[C@@H]2CCO[C@@H]21	32629403	WPWZXGZTADPNQW-ACZMJKKPSA-N	156.181	0.584	0	40	ACAB	
Cc1n[nH]c(C)c1CC(N)=O	37389777	HICTVZXFNKEWAD-UHFFFAOYSA-N	153.185	0.054	0	40	ACAB	
CC(C)(O)CN1CCC(N)CC1	37692139	PVBZUWVICAEPDH-UHFFFAOYSA-N	172.272	0.180	0	40	ACAB	in-vitro
O=C1CCCC(=O)C1(F)F	38948824	PVTBNNITMZRWTO-UHFFFAOYSA-N	148.108	0.944	0	40	ACAB	in-vitro
CNCc1cn[nH]c1	40932307	NJHKMGYIXSECKA-UHFFFAOYSA-N	111.148	0.129	0	40	ACAB	in-vitro
NCCc1n[nH]cc1Cl	44398049	RFMRMLZKDCKBRC-UHFFFAOYSA-N	145.593	0.564	0	40	ACAB	
NC(=S)c1cc(N)ccn1	61812262	YHUGYOHZVQQVEZ-UHFFFAOYSA-N	153.210	0.298	0	40	ACAB	in-vitro
Cn1ccnc1C[C@H]1CCCNC1	69029987	BXKXDENMWGGULO-SECBINFHSA-N	179.267	0.962	0	40	ACAB	in-vitro
O=C(O)c1conc1[C@@H]1CCCNC1	72208442	QPMJHFCDXYSCHU-ZCFIWIBFSA-N	196.206	0.840	0	40	ACAB	
Cc1nnc(C2(N)CC2)o1	82837436	ZUYGPMBABDHNGB-UHFFFAOYSA-N	139.158	0.326	0	40	ACAB	
COc1cnc(C(=O)O)c(OC)n1	84307839	OZKVFTVZLFSJQX-UHFFFAOYSA-N	184.151	0.192	0	40	ACAB	
O[C@H]1COc2ccccc2CN1	85345413	AYCVTOYVIYOIHC-VIFPVBQESA-N	165.192	0.487	0	40	ACAB	
Fc1ccc(S)nn1	91252549	VBKCIWUOTRDWHB-UHFFFAOYSA-N	130.147	0.904	0	40	ACAB	
N[C@H]1CCO[C@@]2(C1)CN1CCC2CC1	96510427	JLJZZJNTRIPWJN-QWRGUYRKSA-N	196.294	0.589	0	40	ACAB	
CC[C@H](C(=O)C1CC1)S(C)(=O)=O	96518062	WARAVSSKFOHNLB-SSDOTTSWSA-N	190.264	0.789	0	40	ACAB	
CC(=O)O[C@@H]1C[C@H]2CC(=O)C[C@H]1N2C	102225609	KGAJUIASUVGIAG-SZEHBUNVSA-N	197.234	0.354	0	40	ACAB	
O=C1C[C@H]2CC[C@H](C1)C2=O	103708757	GLUULYCPFODBLV-PHDIDXHHSA-N	138.166	0.945	0	40	ACAB	
O[C@H]1CN[C@@H](Cc2ccccc2)C1	141568539	XICYZUNOMDIKJS-WDEREUQCSA-N	177.247	0.952	0	40	ACAB	
Cn1nc(C2CC2)n(C2CC2)c1=O	141664980	CGIIKIAIWUPLFD-UHFFFAOYSA-N	179.223	0.794	0	40	ACAB	
NC(=O)C12CCC(N)(CC1)C2	143779987	KDXYPBBUFHCRBW-UHFFFAOYSA-N	154.213	0.133	0	40	ACAB	
CN1CCc2nc(N)sc2CC1	168510727	RXKFHYWAXLITAM-UHFFFAOYSA-N	183.280	0.756	0	40	ACAB	
CN1CCSC(C)(C)C1=O	217722729	VXZOWCKRZMBYOM-UHFFFAOYSA-N	159.254	0.970	0	40	ACAB	
N[C@H]1CCC[C@H]1NC[C@@H]1CCCO1	218869396	XFGOELUZRHAZLC-LPEHRKFASA-N	184.283	0.635	0	40	ACAB	
OC1C[C@@H]2CC[C@@H](C1)C2O	225755913	VOUODIOMTOZRDO-LHZZQDSXSA-N	142.198	0.528	0	40	ACAB	
CC(CC(=O)O)(CC(=O)O)C(=O)O	394848	GPICKHDXBPTBLD-UHFFFAOYSA-N	190.151	0.027	0	40	ACAB	in-vitro
CCOC(=O)c1nsnc1N	1470789	GNNFYZNSLPJLJL-UHFFFAOYSA-N	173.197	0.297	0	40	ACAB	
OC1(C2(O)CCC2)CCC1	1674676	DMEVUVXQRRRPKW-UHFFFAOYSA-N	142.198	0.816	0	40	ACAB	
CC(C)OC[C@@H](C)O	2038218	AFHJYKBGDDJSRR-ZCFIWIBFSA-N	118.176	0.792	0	40	ACAB	
NC(=S)NC(=O)c1ccncc1	2524921	VBILJGURWVPYOF-UHFFFAOYSA-N	181.220	0.055	0	40	ACAB	
COC(=O)[C@@H]1OCC1(C)C	2540703	CIQGDVPEPLSFKT-YFKPBYRVSA-N	144.170	0.584	0	40	ACAB	
CCOC(=O)[C@H]1SC(C)=NC1=O	3886724	VLGRJARYVGZODP-YFKPBYRVSA-N	187.220	0.610	0	40	ACAB	
C[C@H]1C[C@@H](CN)C[C@H](CO)C1	4713440	OCRWQOBBCGSFAT-DJLDLDEBSA-N	157.257	0.990	0	40	ACAB	
CCc1c(C)cc(=O)[nH]c1O	16970626	GJQLGNVVWXJVMA-UHFFFAOYSA-N	153.181	0.951	0	40	ACAB	
O=c1cc(O)nc2n1CCS2	17137734	UUAOCTDHPRHGTM-UHFFFAOYSA-N	170.193	0.055	0	40	ACAB	
NNCc1ccoc1	19275663	XJYYDKZYOIPDII-UHFFFAOYSA-N	112.132	0.243	0	40	ACAB	
O=C(C1CCCC1)N1CCCNCC1	20282393	IAKLBIUEDKQHMB-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	
COc1cccc2[nH]nnc12	21020143	BFBZLCUTOUZMLJ-UHFFFAOYSA-N	149.153	0.967	0	40	ACAB	
NCc1c(O)[nH]c2ncccc2c1=O	33693598	SDODMIJECQVYQO-UHFFFAOYSA-N	191.190	0.087	0	40	ACAB	
CCOC(=O)c1nnc2n1CCCN2	38761738	VEAHTITZMZOLDK-UHFFFAOYSA-N	196.210	0.270	0	40	ACAB	
CC(=O)N1CCC[C@H](CC(=O)O)C1	39038910	UHQRCEZHYXCOPY-MRVPVSSYSA-N	185.223	0.720	0	40	ACAB	
C[C@]1(CO)CCOC1	39593037	PEUKZUNHDBBJQH-ZCFIWIBFSA-N	116.160	0.405	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CC(=O)N(CC(C)C)C1	45952383	ZWJLIUNOCBDWMK-MRVPVSSYSA-N	199.250	0.664	0	40	ACAB	
C1CN2CCSC[C@@H]2CN1	59757328	FNHGNTQLTAACFZ-ZETCQYMHSA-N	158.270	0.007	0	40	ACAB	
CC(C)c1nnc2n1C[C@@H](CN)CC2	68587458	PLXPNPKALDBHON-MRVPVSSYSA-N	194.282	0.923	0	40	ACAB	
CN[C@@H]1CCO[C@@H](C)C1	70621726	JNMHEVIOUPMXST-NKWVEPMBSA-N	129.203	0.773	0	40	ACAB	
CC[C@H]1NCCN(CC)C1=O	82476973	PAJMMWJDTTVBSJ-SSDOTTSWSA-N	156.229	0.217	0	40	ACAB	in-vitro
O=C(O)c1cnc(OCC2CC2)nc1	98214164	RBSBLDIOMWZIPH-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	
COC(=O)[C@@H]1C(=O)C[C@H]2CC[C@H]1N2C	100004660	WXEMSGQRTGSYOG-BHNWBGBOSA-N	197.234	0.211	0	40	ACAB	
NC(=O)C12CC(C1)C2	104558108	AWXXNEOTLRMFKW-UHFFFAOYSA-N	111.144	0.272	0	40	ACAB	
CC1=NNC(C)(C)C(=O)S1	218889334	ICZHGHUBXWYZPB-UHFFFAOYSA-N	158.226	0.961	0	40	ACAB	
Cn1ncc(C(=O)O)c1OCCF	242390292	AIWYNLDGMUIWSY-UHFFFAOYSA-N	188.158	0.467	0	40	ACAB	
CN(C)[C@H]1CC[C@@H]1CO	306260519	KGABGPOKOTZYBM-RQJHMYQMSA-N	129.203	0.319	0	40	ACAB	
CC(=O)N1CC[C@](F)(C(=O)O)C1	306450082	OAOFZSZHDNWQDK-SSDOTTSWSA-N	175.159	0.032	0	40	ACAB	
N[C@H]1[C@H]2CCC(F)(F)[C@@H]12	606303130	HEYIRSGXDROHKM-LMVFSUKVSA-N	133.141	0.989	0	40	ACAB	
NC[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1CN	4726925	PNVJCDFWKGDJBZ-YNFQOJQRSA-N	166.268	0.732	0	40	ACAB	
C/C=C/[C@@H]1OC[C@H](COC(C)=O)O1	4886751	JDEAAVYNHCBLRU-DXMIZCBPSA-N	186.207	0.867	0	40	ACAB	
OC1CCN(C(=S)S)CC1	5134073	OZOGOCWJWVKYSV-UHFFFAOYSA-N	177.294	0.658	0	40	ACAB	
Cc1cccc(C[C@@H](N)C(=O)O)n1	6256782	QNUVTERAUDHHKC-MRVPVSSYSA-N	180.207	0.344	0	40	ACAB	
Cn1nnc2cnccc21	6397226	IYKLWBQCKVDCID-UHFFFAOYSA-N	134.142	0.363	0	40	ACAB	in-vitro
CCn1ccc(CCC(=O)O)n1	12351604	PZBWOPGZFVWYRW-UHFFFAOYSA-N	168.196	0.920	0	40	ACAB	
CN(C)CCNC1CC1	19399616	WAYJGHFAFCXVFP-UHFFFAOYSA-N	128.219	0.300	0	40	ACAB	in-vitro
CCCNCC(=O)NCCC	20056555	QSARLKFZRYMYSR-UHFFFAOYSA-N	158.245	0.512	0	40	ACAB	in-vitro
CCCCN1CNC(=S)NC1	20190051	WSCQSKLSWOQFNU-UHFFFAOYSA-N	173.285	0.481	0	40	ACAB	
CCC[C@@H](C(=O)O)N(C)C	22122603	HVNMCCPQUIEPCT-LURJTMIESA-N	145.202	0.801	0	40	ACAB	in-vitro
c1cc2n(c1)CCCNC2	24532895	UVJKEFYAXQRWID-UHFFFAOYSA-N	136.198	0.981	0	40	ACAB	
CC(=O)NCc1noc(C)n1	33749729	WPORVNCLJLUSBN-UHFFFAOYSA-N	155.157	0.014	0	40	ACAB	
C[C@@H]1CC(=O)CC[C@@H]1O	34226664	BSSXPZSFKIABFR-VDTYLAMSSA-N	128.171	0.736	0	40	ACAB	
C=CC(=O)Nc1cccc(C(N)=O)c1	34489399	CIVRRUPMSSUWQX-UHFFFAOYSA-N	190.202	0.910	0	40	ACAB	
CNCc1ocnc1C	40447864	CGZKXJPXXUXAOK-UHFFFAOYSA-N	126.159	0.702	0	40	ACAB	
COC(=O)c1c(C)nc(N)nc1C	40543933	UZXXIYLXXTZTQN-UHFFFAOYSA-N	181.195	0.462	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]1/C=C/C(=O)O	44201195	MBHXCQJIOYCTIK-HKFDCFJWSA-N	184.191	0.826	0	40	ACAB	
CNC(=O)[C@H](N)Cc1ccccc1	52961953	BVRKOQJETMBIDK-SECBINFHSA-N	178.235	0.302	0	40	ACAB	in-vitro
Cn1cc([C@H]2C[C@H]2CO)cn1	62720246	URIYOLNFVQZPCW-XPUUQOCRSA-N	152.197	0.516	0	40	ACAB	
CN(C)c1cc2c(nn1)CCNC2	68587327	FUKIEUOIMIWRNK-UHFFFAOYSA-N	178.239	0.188	0	40	ACAB	
C[C@@](N)(C(N)=O)c1cccs1	70453210	UKJSTVLCDKUAAQ-ZETCQYMHSA-N	170.237	0.407	0	40	ACAB	
COC[C@@H]1CCCCN1CC(=O)O	79390454	PYINVSNOSFWOLZ-QMMMGPOBSA-N	187.239	0.572	0	40	ACAB	
CCNC[C@@H]1CCCN(C(C)=O)C1	79437365	PYYBYIBVNYTZLX-JTQLQIEISA-N	184.283	0.854	0	40	ACAB	
C=CC(=O)N1CC[C@@H](COC)C1	81048020	FTKCZPYBCXILBK-MRVPVSSYSA-N	169.224	0.667	0	40	ACAB	
NC1CCC2(CC1)CNC(=O)C2	82401942	BVLKRYJHZIYNIK-UHFFFAOYSA-N	168.240	0.394	0	40	ACAB	
C[C@](N)(C(=O)O)C1CCC1	82839363	FEHQTLZMKJJASL-SSDOTTSWSA-N	143.186	0.589	0	40	ACAB	
C[C@@H]1CNC[C@@]1(CO)C(F)(F)F	83332803	FRPZUZZPIMLHSV-RITPCOANSA-N	183.173	0.767	0	40	ACAB	
CCOC(=O)CC(=O)c1nccn1C	84727067	ZMMLBTOFERWSQO-UHFFFAOYSA-N	196.206	0.556	0	40	ACAB	in-vitro
CCNC(=O)[C@H]1CCCN[C@H]1C	87121994	IFQFWWHHKKLOTB-YUMQZZPRSA-N	170.256	0.511	0	40	ACAB	
CNCC1(O)CCC1	88117580	JCUCUOPMRFMUGM-UHFFFAOYSA-N	115.176	0.121	0	40	ACAB	in-vitro
CCCC(=O)NCCc1cnn(C)c1	88304298	WRPAATQRFARCIU-UHFFFAOYSA-N	195.266	0.879	0	40	ACAB	
COc1ccc2c(c1)CC[C@@]2(O)CN	96299050	WZRXYORCRPUWNZ-LLVKDONJSA-N	193.246	0.788	0	40	ACAB	
CCCc1n[nH]c(N)c1N	96527717	OHWNPULKCZOPKY-UHFFFAOYSA-N	140.190	0.527	0	40	ACAB	
O[C@H]1OCC[C@@H]1F	98175091	OWECLWPCZDIVDL-IMJSIDKUSA-N	106.096	0.063	0	40	ACAB	
COCC(=O)N1[C@H]2CC[C@H]1COC2	101466708	OVKCCHOGWOQQBD-YUMQZZPRSA-N	185.223	0.023	0	40	ACAB	
O=C1[C@@H]2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@@H]2C(=O)[C@@H]3[C@H]41	104107283	MLZTZTWAMUYKQH-KCKBKORZSA-N	160.172	0.122	0	40	ACAB	
CC(=O)C(CN(C)C)C(C)=O	104118380	JMPYHKJNIWHPSY-UHFFFAOYSA-N	157.213	0.342	0	40	ACAB	
C[C@]12CCC[C@@H](O)[C@@H]1O2	104214120	YXTCGMZRVAMAJM-VQVTYTSYSA-N	128.171	0.689	0	40	ACAB	
NC1CCC2(CC1)COCCO2	107123223	JDKQQRVWDJKDOC-UHFFFAOYSA-N	171.240	0.673	0	40	ACAB	
CCNC(=O)NCc1ccncc1	135730080	WZFIHFBLNJSGNB-UHFFFAOYSA-N	179.223	0.901	0	40	ACAB	
COc1cc(N)c(C(=N)N)cc1OC	148411933	QWHPYKYHZVSUQO-UHFFFAOYSA-N	195.222	0.570	0	40	ACAB	
O=C1CC[C@@](C(=O)O)(C(F)(F)F)N1	197028708	CPZQLLRWZKMQBY-RXMQYKEDSA-N	197.112	0.282	0	40	ACAB	
Cc1c(Br)cn[nH]c1=O	204862765	NEWRSXHKSKCNHU-UHFFFAOYSA-N	189.012	0.841	0	40	ACAB	
CCOC(=O)c1cn(CC2CC2)nn1	590781591	IMEQBWCWBJPYSA-UHFFFAOYSA-N	195.222	0.865	0	40	ACAB	
CCn1nnnc1-c1ccnc(O)c1	685937921	BAVIEWGERXPNKZ-UHFFFAOYSA-N	191.194	0.461	0	40	ACAB	
Cc1ccc(=O)n(CC(=O)O)c1	819017	ZKDUMDUOAOANGR-UHFFFAOYSA-N	167.164	0.241	0	40	ACAB	
CCOC(=O)Cn1nc(N)cc1C	1431917	YXVIJFWLXAUZHI-UHFFFAOYSA-N	183.211	0.337	0	40	ACAB	
C[C@@H]1CC(=O)Nc2ncnc(N)c21	1611956	UNSUEBMSRFIJOT-SCSAIBSYSA-N	178.195	0.505	0	40	ACAB	
CCCSC[C@H](N)C(=O)O	5836947	WAAGBMYUYFBZIW-YFKPBYRVSA-N	163.242	0.542	0	40	ACAB	endogenous,in-man
C[C@@H]1OCC(C)(C)NC1=O	11999655	WPMCLHKHYDHLHT-YFKPBYRVSA-N	143.186	0.300	0	40	ACAB	
CCOC(=O)Cn1cncc1C	13281797	FGAQTRLMOBWWAJ-UHFFFAOYSA-N	168.196	0.755	0	40	ACAB	
COC(=O)[C@@H](C)Sc1ncn[nH]1	16322473	CRGLLAKAXVWCMX-SCSAIBSYSA-N	187.224	0.458	0	40	ACAB	
O[C@@H]1C[C@@H]2CCC[C@@H]2C[C@H]1O	18125003	DRSQPFOPSKFTLI-BZNPZCIMSA-N	156.225	0.918	0	40	ACAB	
CO[C@H]1CCC[C@H]1N	19261623	PRXWOOCEFBBQCR-RITPCOANSA-N	115.176	0.513	0	40	ACAB	
CC[C@]1(C)C[C@]2(CCO1)CNCCN2	22593610	ROHPOJQPAAMVIN-GHMZBOCLSA-N	198.310	0.897	0	40	ACAB	
OCC1=NO[C@H]2CCC[C@@H]12	24284678	JWPXWQQXJHQIEA-FSPLSTOPSA-N	141.170	0.534	0	40	ACAB	
Nc1cncc2nccnc12	24602575	VSRNVTJEJYYPPL-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	
COC(=O)[C@@H]1OC12CCCC2	34087795	GJMSFJFIRGFSCE-LURJTMIESA-N	156.181	0.871	0	40	ACAB	
CN[C@@](C)(C(=O)OC)c1ccccn1	37447847	QNBCSIBZDVLZRL-SNVBAGLBSA-N	194.234	0.689	0	40	ACAB	biogenic,in-vitro
CCOC(=O)[C@H]1CC[C@H](C)NC1=O	37625943	RNRSXLUVEWILOK-BQBZGAKWSA-N	185.223	0.464	0	40	ACAB	
C=CC(=O)NC[C@@H]1CCOC1	37738434	XVZPIPPPKTVZIS-ZETCQYMHSA-N	155.197	0.325	0	40	ACAB	
O[C@@H]([C@H](O)C(F)(F)F)C(F)(F)F	39261072	UZQRURWDAXNSCX-LWMBPPNESA-N	198.062	0.833	0	40	ACAB	
NS(=O)(=O)c1ccc2[nH]cnc2c1	45238633	BASPJMOEXODOEJ-UHFFFAOYSA-N	197.219	0.210	0	40	ACAB	
NC(=O)c1ccc(O)c2cc[nH]c12	49582186	QXZYEXUKYIANHP-UHFFFAOYSA-N	176.175	0.972	0	40	ACAB	
CC(=O)N1CCC[C@]1(C)C(=O)O	70617653	VOSYPKQVDFIHEJ-MRVPVSSYSA-N	171.196	0.472	0	40	ACAB	
Cc1cc(CCC(=O)O)n(C)n1	72209916	ZQZXVPZVLPHQMC-UHFFFAOYSA-N	168.196	0.746	0	40	ACAB	
CN1CCC[C@H]1c1nncn1C	72381248	OEWAAGZKMPNPEP-ZETCQYMHSA-N	166.228	0.582	0	40	ACAB	
OCCN1CCCC[C@H]1c1cc[nH]n1	72381331	KLLCEXAPZLHCSQ-JTQLQIEISA-N	195.266	0.929	0	40	ACAB	
Cc1cncnc1O[C@H]1CCNC1	76603318	QJEGLZFNCKUYDL-QMMMGPOBSA-N	179.223	0.526	0	40	ACAB	
Cc1nc2c([nH]1)CNC2	82411593	VIPJPNIEHGEJOE-UHFFFAOYSA-N	123.159	0.321	0	40	ACAB	
N[C@@H]1CCCN(C(=O)N2CCCC2)C1	85961282	AJBYMVBLVMTYAE-SECBINFHSA-N	197.282	0.625	0	40	ACAB	in-vitro
COCc1nc([C@H](N)C(C)C)n[nH]1	95534751	VDGZZWOEGABSMU-SSDOTTSWSA-N	184.243	0.607	0	40	ACAB	
OCC[C@@H](O)c1ccccn1	98181519	OOQQYCLGKYLFED-MRVPVSSYSA-N	153.181	0.497	0	40	ACAB	
O=C(C1CC1)N1CC[C@H]2O[C@@H]2C1	103719002	AFQUGFZOWPOSBR-HTQZYQBOSA-N	167.208	0.396	0	40	ACAB	
Cn1cc(CC2CC(CO)C2)cn1	242649056	RTCLQWZDNWSHHR-UHFFFAOYSA-N	180.251	0.981	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CCNC[C@@H]2C1	263620059	UGBCJUGDNJFSIL-RNJXMRFFSA-N	169.224	0.707	0	40	ACAB	
O=S(=O)(O)N(O)c1ccccc1	1559930	BUMJDAPRKAHHAB-UHFFFAOYSA-N	189.192	0.685	0	40	ACAB	
O=C1NC(=O)[C@H]2CCCC[C@@H]2N1	1718523	RHSYECGMHASHCW-WDSKDSINSA-N	168.196	0.385	0	40	ACAB	
N=C(N)Cc1ccc(C(=O)O)cc1	2599207	GGCKUCMVMPYSEE-UHFFFAOYSA-N	178.191	0.863	0	40	ACAB	
C[C@]12CCC(=O)N1CCCCN2	4975424	XUEKMUYLXWGPOY-SECBINFHSA-N	168.240	0.708	0	40	ACAB	
COC(=O)/C=C\C=C/C(=O)OC	5046191	PXYBXMZVYNWQAM-GLIMQPGKSA-N	170.164	0.445	0	40	ACAB	
CCOC(=O)C[C@@H](C)CCO	5829242	GVLLHACXVBFTRV-ZETCQYMHSA-N	160.213	0.958	0	40	ACAB	
ON/C=C1\C=CC=N1	8618515	WJMIDGRLWRUSSN-SNAWJCMRSA-N	110.116	0.447	0	40	ACAB	
COCC(=O)Nc1cccc(CN)c1	12946180	GELYYDIAMIVAAO-UHFFFAOYSA-N	194.234	0.730	0	40	ACAB	in-vitro
C[C@@H]1SCC[C@H]1O	14724334	HAUQWGSXLBQNPN-CRCLSJGQSA-N	118.201	0.873	0	40	ACAB	endogenous,in-man
CN1CC[C@H]2NCC[C@@H]2C1	18505191	UFTKWLHJIFCQPP-HTQZYQBOSA-N	140.230	0.300	0	40	ACAB	in-vitro
O=C(O)C1CN(C(=O)C2CCCC2)C1	19686064	NFRZQAJUDORPCB-UHFFFAOYSA-N	197.234	0.720	0	40	ACAB	
Cc1cc(O)cc([C@@H]2CNCCO2)n1	19686699	FIKMOWLWEIFIPV-JTQLQIEISA-N	194.234	0.757	0	40	ACAB	
NCCc1ccns1	20445851	TWCRHWLIAMJXMN-UHFFFAOYSA-N	128.200	0.644	0	40	ACAB	
O[C@H]1CCCN2CCCC[C@@H]12	32227798	MTVNMVKUNMOINI-IUCAKERBSA-N	155.241	0.996	0	40	ACAB	
C[C@H]1C[C@@H](O)CN1C	34134468	CIOLSWLKRIJZQO-NTSWFWBYSA-N	115.176	0.071	0	40	ACAB	
C[C@@H]1C[C@@H](C)C(=O)N1	34370386	XKDPBYCPNJRCSM-RFZPGFLSSA-N	113.160	0.531	0	40	ACAB	
C[C@]12CCC[C@H]1C(=O)N2	34448103	DEJVPMSSMCLVSG-FSPLSTOPSA-N	125.171	0.675	0	40	ACAB	
CCN[C@H](C(=O)OC)c1cnn(C)c1	37446612	CUCMOZXSBKZJGP-QMMMGPOBSA-N	197.238	0.244	0	40	ACAB	
N[C@@]1(CO)CCOc2ccccc21	38124421	ZOIFHRNZUASICF-SNVBAGLBSA-N	179.219	0.615	0	40	ACAB	in-vitro
N[C@H](C(=O)O)[C@H](O)Cc1ccccc1	38812054	CMGJFSCKGIKDJV-BDAKNGLRSA-N	195.218	0.002	0	40	ACAB	in-vitro
N[C@H](CCC(=O)O)C(F)F	39381766	OONKUSOSFMPOHE-GSVOUGTGSA-N	153.128	0.444	0	40	ACAB	
CC(C)NS(=O)(=O)c1c[nH]cn1	68591952	JHRVPROUIHDBTB-UHFFFAOYSA-N	189.240	0.096	0	40	ACAB	
OCC1CCN(c2nncs2)CC1	69967804	UAWUNDGMAXUMHK-UHFFFAOYSA-N	199.279	0.747	0	40	ACAB	
C[C@@](N)(CO)c1cccs1	70453231	FUDLYGUTUCYVNS-SSDOTTSWSA-N	157.238	0.914	0	40	ACAB	
C[C@]1(CO)CCC[C@H]1N	71372415	VGJDOVOKSWFTCD-RNFRBKRXSA-N	129.203	0.496	0	40	ACAB	in-vitro
CO[C@H]1C[C@H](N)C1(C)C	74941875	JMQMEXCEVGRIOY-WDSKDSINSA-N	129.203	0.759	0	40	ACAB	in-vitro
CC(=O)c1nc(C(=O)O)co1	75844551	FUUORIMCDRZNGJ-UHFFFAOYSA-N	155.109	0.575	0	40	ACAB	
O=C1CCNC2(CCC2)C1	82410474	TURGHONWVPUISN-UHFFFAOYSA-N	139.198	0.862	0	40	ACAB	
C[C@@H](O)[C@H]1CCCOC1	82678311	AOPALUZHZDSZTL-RQJHMYQMSA-N	130.187	0.794	0	40	ACAB	
C[C@H]1CNC[C@@]1(C(=O)O)C(F)(F)F	83332798	IQNGTZBOOIJWQE-UJURSFKZSA-N	197.156	0.859	0	40	ACAB	
CCN(C)C(=O)c1nn(C)cc1N	83744761	VHCJZIKMQKHVAQ-UHFFFAOYSA-N	182.227	0.094	0	40	ACAB	
CC1CC(c2cc(=O)[nH]c(CO)n2)C1	95093979	STGZXSFNJGWRRB-UHFFFAOYSA-N	194.234	0.776	0	40	ACAB	
COc1cccc2nc[nH]c(=O)c12	95627745	SJIQXQRHUFZWTH-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	in-vitro
COc1cnc(C(=O)O)c(N)c1	95764215	QYEALFALWSJVIW-UHFFFAOYSA-N	168.152	0.371	0	40	ACAB	
FCC1[C@H]2CNC[C@H]12	100495493	IMMWJRVCHSZLCT-PHDIDXHHSA-N	115.151	0.421	0	40	ACAB	
O=C(O)[C@@H]1CCCc2ccnn21	107329505	AZTZOVYXLBVKMO-ZETCQYMHSA-N	166.180	0.845	0	40	ACAB	
C[C@@H]1NC[C@H]2CNC[C@H]1C2	109325085	ZDROCEAHXDPUQC-XLPZGREQSA-N	140.230	0.204	0	40	ACAB	
CC(=O)N1[C@H](C)[C@H](C)N[C@H](C)[C@H]1C	217765914	VSXCRGOTCLUJJF-BZNPZCIMSA-N	184.283	0.992	0	40	ACAB	
COC(=O)c1nnn(C(C)(C)C)c1N	257197823	KEZARABRJVZIHI-UHFFFAOYSA-N	198.226	0.402	0	40	ACAB	
Cc1cc(C)n([C@H]2COC[C@@H]2O)n1	306392325	ZWXNMMMXMSHCTO-IUCAKERBSA-N	182.223	0.432	0	40	ACAB	
CN(C)[C@H]1C[C@H](CO)C1	306426657	AUUKYXJUVPYSCS-LJGSYFOKSA-N	129.203	0.319	0	40	ACAB	
Cc1cnc(C(=O)NC(C)C)cn1	412889	KCEUCVZHIHBSNF-UHFFFAOYSA-N	179.223	0.923	0	40	ACAB	
CC1(C)OC(=O)CC1=O	1577643	WTCISQGOKRLRTM-UHFFFAOYSA-N	128.127	0.281	0	40	ACAB	
CC[C@](C)(CC(=O)O)C(=O)O	1670887	FDYJJKHDNNVUDR-SSDOTTSWSA-N	160.169	0.962	0	40	ACAB	in-vitro
CCOC(=O)COC(C)=O	1736012	ZWCRLFIZIYVXMG-UHFFFAOYSA-N	146.142	0.113	0	40	ACAB	
c1n[nH]cc1-c1cn[nH]c1	3306620	YPYGFECUFVDWKB-UHFFFAOYSA-N	134.142	0.800	0	40	ACAB	
CC1=CSCC(=O)N1	3846685	GYYVFGWKPDSNLK-UHFFFAOYSA-N	129.184	0.711	0	40	ACAB	
Cc1n[nH]c(NC2CCCC2)nc1=O	5154502	FEAQLAPQAJHORF-UHFFFAOYSA-N	194.238	0.828	0	40	ACAB	
C[n+]1cccc(C(=O)N=S(C)C)c1	5257631	ZDWJJBPHZLDMFO-UHFFFAOYSA-N	197.283	0.713	0	40	ACAB	
CC1OCCCO1	5767864	HDGHQFQMWUTHKL-UHFFFAOYSA-N	102.133	0.769	0	40	ACAB	
O=C(O)[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2	8536312	VWUFGLKXNWAAIU-VZFHVOOUSA-N	156.181	0.478	0	40	ACAB	
O[C@H]1CC[C@@H]2CNC[C@@H]2C1	18504307	DPOLLBMYIRHSRA-CSMHCCOUSA-N	141.214	0.367	0	40	ACAB	
Oc1cc2c(cn1)NCC2	18531414	WYCCNPHNTWRJEP-UHFFFAOYSA-N	136.154	0.755	0	40	ACAB	
C[C@@H](N)C(=O)N(C)Cc1ccccc1	19426905	JCXUSDZGHZDNSY-SECBINFHSA-N	192.262	0.992	0	40	ACAB	
O=Cc1csc(CO)n1	20446533	NDRDKDPVRCEBSU-UHFFFAOYSA-N	143.167	0.448	0	40	ACAB	
C[C@H](C(N)=O)N1CCc2ccccc21	32668135	SAPSTPUHNLBWAJ-MRVPVSSYSA-N	190.246	0.923	0	40	ACAB	
Oc1ccc2c(c1)[C@H](O)CNC2	33610684	LJRLBPHJWAJIOD-SECBINFHSA-N	165.192	0.529	0	40	ACAB	in-vitro
CCN1C(=O)CC[C@H]1CC(=O)O	33637204	BABFDJDHGVJREU-LURJTMIESA-N	171.196	0.472	0	40	ACAB	
O=C(O)[C@H]1CC[C@H]2CCC(=O)N21	34143699	GNNNBNCCYFYIKZ-NTSWFWBYSA-N	169.180	0.224	0	40	ACAB	
C[C@](N)(CN)Cc1ccccc1	34321052	GESDOWMVVXJZGL-SNVBAGLBSA-N	164.252	0.905	0	40	ACAB	
C[C@H](CN)N(C)C1CC1	37080620	CJNQYMXCJLLYEA-ZCFIWIBFSA-N	128.219	0.428	0	40	ACAB	in-vitro
Cc1[nH]c(=O)[nH]c(=S)c1C(=O)O	38478065	GESVWGIGCZOZDZ-UHFFFAOYSA-N	186.192	0.439	0	40	ACAB	
CC(C)(C)[C@H](O)CCN	40537850	IUKICUAZNUHIDR-ZCFIWIBFSA-N	131.219	0.742	0	40	ACAB	in-vitro
NCCNC(=O)NCc1ccccc1	41206246	SMUJEJKXOTWAPY-UHFFFAOYSA-N	193.250	0.445	0	40	ACAB	
CCOC(C)(CN)OCC	44249699	UINLQSAHXLBLRS-UHFFFAOYSA-N	147.218	0.734	0	40	ACAB	
Cc1ccc(CN2CCNCC2)cn1	52860937	WARIMOYXTMFETA-UHFFFAOYSA-N	191.278	0.795	0	40	ACAB	
CC(C)c1n[nH]c(CC(N)=S)n1	58041496	NPARXRVRDULQLM-UHFFFAOYSA-N	184.268	0.757	0	40	ACAB	
O[C@H]1CCO[C@@H](C2CCOCC2)C1	69850767	JYBCACTYSAAUPM-VHSXEESVSA-N	186.251	0.953	0	40	ACAB	
NC(=O)c1cccc([C@@H]2CCCN2)n1	72344166	SYBUELHBTSSHQK-ZETCQYMHSA-N	191.234	0.605	0	40	ACAB	
COCC[C@]1(C(=O)OC)CCNC1	74942244	RQFPHTMKMAWSNB-SECBINFHSA-N	187.239	0.176	0	40	ACAB	in-vitro
NC1(c2cc[nH]n2)CC1	82411602	BPVJOUUTRZTKCQ-UHFFFAOYSA-N	123.159	0.358	0	40	ACAB	
C[C@@]1(CN)CCCC(=O)N1	84324487	ZGJMRBZKTISLBU-ZETCQYMHSA-N	142.202	0.004	0	40	ACAB	
CC(C)c1nc([C@H]2COCCN2)no1	95348372	FIAGNIHHDSJZGO-SSDOTTSWSA-N	197.238	0.854	0	40	ACAB	in-vitro
COC(=O)c1noc2c1COCC2	96527011	MZKMOPKJHUTVFX-UHFFFAOYSA-N	183.163	0.534	0	40	ACAB	
O=C1CC(=O)N2CCCC[C@@H]12	100009207	PQHMWZAXLPCICQ-LURJTMIESA-N	153.181	0.340	0	40	ACAB	
OCCN1C[C@@H]2CC[C@@H]1C2	100056822	MZMQCWWTXDQALT-HTQZYQBOSA-N	141.214	0.463	0	40	ACAB	
CCCN1C[C@@H]2CNC[C@H](C2)C1	103710701	VBFYEJDOFOJPRM-UWVGGRQHSA-N	168.284	0.938	0	40	ACAB	
NN[C@@H]1CCCc2cnccc21	104564597	GJZVNYQFRDEVKV-SECBINFHSA-N	163.224	0.922	0	40	ACAB	
CC(=O)O[C@@H]1CC[C@H](O)C1	140070798	BWFGXNSNXSWGQA-NKWVEPMBSA-N	144.170	0.463	0	40	ACAB	
COC(=O)CC[C@H]1CCC(=O)N1C	142927027	GJARXTJXTBKSIZ-SSDOTTSWSA-N	185.223	0.560	0	40	ACAB	
OC[C@H]1CCO[C@@H]1C(F)F	225755694	BEXDJLWMJWYTIQ-UHNVWZDZSA-N	152.140	0.649	0	40	ACAB	
OC[C@H]1CCO[C@H]1C(F)F	225755742	BEXDJLWMJWYTIQ-RFZPGFLSSA-N	152.140	0.649	0	40	ACAB	
CC1(C)OC[C@]1(C)CO	238180252	UPAQXUXPBCCNPX-ZETCQYMHSA-N	130.187	0.794	0	40	ACAB	
F[C@H]1CNCCC12COC2	575440791	FSBNZGMVVBQASA-LURJTMIESA-N	145.177	0.334	0	40	ACAB	
O=C(O)[C@H]1C[C@H](F)CCO1	953108856	PBHKGKZRTIOCRN-RFZPGFLSSA-N	148.133	0.588	0	40	ACAB	
c1cnc2c(c1)ccc1nnnn12	331542	FAGYFSLTMSZXML-UHFFFAOYSA-N	171.163	0.673	0	40	ACAB	
CC(=O)Nc1c(C)n[nH]c1C	405847	ILCJEJQTTQLILC-UHFFFAOYSA-N	153.185	0.985	0	40	ACAB	in-vitro
COc1ccccc1C(=O)NCCO	1695298	VQCOLYSMGSSZNH-UHFFFAOYSA-N	195.218	0.417	0	40	ACAB	
CC(=O)OC/C=C/CN(C)C	1719721	GSOGOMUQVNWLQE-SNAWJCMRSA-N	157.213	0.667	0	40	ACAB	
C[C@H](NC(N)=O)C1CC1	3168086	ALVRDJSKGZLKAF-BYPYZUCNSA-N	128.175	0.453	0	40	ACAB	
CN1CCN(c2ccncc2N)CC1	3634616	UAJACUSQLFALEQ-UHFFFAOYSA-N	192.266	0.416	0	40	ACAB	in-vitro
CC1(C)[C@H]2C[C@@H]1[C@](O)(C(=O)O)C2	5031383	OUVVPCPDGQPRJP-WATHFIQWSA-N	170.208	0.868	0	40	ACAB	
O=C1C[S@](=O)c2ccccc2N1	5810022	ZMXXJTYWZJLIKV-GFCCVEGCSA-N	181.216	0.746	0	40	ACAB	
COc1ccccc1C(=O)NCCN	5880597	ANBVTCVUPAJQLV-UHFFFAOYSA-N	194.234	0.384	0	40	ACAB	
C[C@@H]1CC2(CC[C@@H]1O)OCCO2	6437675	LCTPUJDUSKCUMZ-SFYZADRCSA-N	172.224	0.910	0	40	ACAB	
C[C@@H]1Cc2ccccc2N1CC(N)=O	12536770	RWWPVQIFIGFHLA-MRVPVSSYSA-N	190.246	0.923	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H](C)CNC1=O	19770086	MYTPYJOXYXVLKN-NKWVEPMBSA-N	185.223	0.322	0	40	ACAB	
OCCCN[C@@H]1CCSC1	20187801	AMBHMLDGFGXCPY-SSDOTTSWSA-N	161.270	0.464	0	40	ACAB	
NC(=O)Cc1ccc2c(c1)OCCO2	20447646	BSBCSJGYJDTSSZ-UHFFFAOYSA-N	193.202	0.486	0	40	ACAB	
Fc1ccccc1CNc1nn[nH]n1	22109492	SBGXLADBRUANPV-UHFFFAOYSA-N	193.185	0.951	0	40	ACAB	
Cn1cc(N)c(C2CC2)n1	23880586	QYXFUFFDVQDDMJ-UHFFFAOYSA-N	137.186	0.880	0	40	ACAB	in-vitro
c1cnc(C2CNC2)nc1	23894251	DEXFWXDNNACYDB-UHFFFAOYSA-N	135.170	0.163	0	40	ACAB	in-vitro
COc1ccc2ncc(=O)[nH]c2c1	32063250	GVERQUMLAYWTMA-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	in-vitro
CC1=C(c2nnn[nH]2)C(=O)OC1(C)C	33821638	KVEVFIJOOKYXIW-UHFFFAOYSA-N	194.194	0.309	0	40	ACAB	
CN1CCN[C@@H]2CCCC[C@H]21	34188977	YKNDCKWOYKGTBO-RKDXNWHRSA-N	154.257	0.833	0	40	ACAB	
O=C(N[C@H]1CCNC1)C1CCC1	36286882	XLRKVKJJUWSHIE-QMMMGPOBSA-N	168.240	0.265	0	40	ACAB	
CC(=O)[C@@]1(F)CCOC1=O	38282071	YJBYWKDEVMXEGG-LURJTMIESA-N	146.117	0.231	0	40	ACAB	
CNC(=O)c1ccc(N)nc1	39064724	LFADRQCVDIWFMD-UHFFFAOYSA-N	151.169	0.023	0	40	ACAB	in-vitro
COCCCNCc1cncnc1	54767114	MIPJYLPTJOIUJK-UHFFFAOYSA-N	181.239	0.603	0	40	ACAB	
CC(C)CN(C)C1CNC1	54931410	RYQYIBFMLLRMEM-UHFFFAOYSA-N	142.246	0.546	0	40	ACAB	
CC(C)C1(O)CCNCC1	55189675	AREAPMVZFHKETO-UHFFFAOYSA-N	143.230	0.757	0	40	ACAB	
O=C([C@@H]1CCNC1)N1CCCC1	62111986	NFNMUPSBEJEEMI-MRVPVSSYSA-N	168.240	0.218	0	40	ACAB	in-vitro
c1nc2nonc2nc1C1CC1	66091377	MHVRXLNDNYSJKL-UHFFFAOYSA-N	162.152	0.890	0	40	ACAB	
O=C1C[C@H](CO)CN1CC1CC1	70054409	QBPDVGIQEZTACE-QMMMGPOBSA-N	169.224	0.237	0	40	ACAB	
C[C@H]1NCC[C@@H]1C(=O)O	75421768	SGNKGPSXXFQUHT-UHNVWZDZSA-N	129.159	0.069	0	40	ACAB	in-vitro
O=C(O)c1nccc2c1OCCO2	82396206	GKNLAJCBTWRKHY-UHFFFAOYSA-N	181.147	0.551	0	40	ACAB	
O=C(O)c1cc2cc[nH]c2[nH]c1=O	82870080	LYCJRDDASWAWNM-UHFFFAOYSA-N	178.147	0.554	0	40	ACAB	
CC1(C)CCN(CC(=O)O)C1	85697173	IRPCAAOJQWVPGG-UHFFFAOYSA-N	157.213	0.803	0	40	ACAB	in-vitro
O=C(O)c1ccn(CCCF)n1	88025811	DZBMKZAHJZZFFT-UHFFFAOYSA-N	172.159	0.941	0	40	ACAB	
Cn1nc(N)cc1C(=O)OC(C)(C)C	88190075	JWYDUBDJABVOAE-UHFFFAOYSA-N	197.238	0.958	0	40	ACAB	
COc1cnc(N)cc1OC	91301672	XKKKEZUQYZLTGG-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	in-vitro
NC1[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	104136992	QOQFECWMKWRXOQ-DBRKOABJSA-N	121.183	0.766	0	40	ACAB	
C[C@H](NN)c1cc(O)cc(O)c1	104570134	SRBKMTKDEDLJED-YFKPBYRVSA-N	168.196	0.622	0	40	ACAB	
C1CN(c2nc(C3CC3)no2)CCN1	107235233	RKTOCUYPKIYULR-UHFFFAOYSA-N	194.238	0.357	0	40	ACAB	
CCOC(=O)[C@@H](F)C(=O)C(F)F	113872469	NKVNLVJLZMIOSH-VKHMYHEASA-N	184.113	0.722	0	40	ACAB	
O=C(O)C1=C(C(=O)O)CCC=C1	114872825	GOWHHUDNXNDUAS-UHFFFAOYSA-N	168.148	0.802	0	40	ACAB	biogenic,in-vitro
NC(=O)c1n[nH]nc1-c1ccccc1	198340876	WKZPBIWWQVRXNV-UHFFFAOYSA-N	188.190	0.571	0	40	ACAB	
Cn1cc(F)cc(N)c1=O	258484295	JNIYIQGINIDFMV-UHFFFAOYSA-N	142.133	0.107	0	40	ACAB	
COC[C@H]1CNCc2ncn(C)c21	306134635	NTWHCXIJMIJMIY-SSDOTTSWSA-N	181.239	0.253	0	40	ACAB	
Nc1[nH]c2cnccc2c1C(=O)O	575432282	ZPSDCRNZTGCCNV-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
OC1CCC2(CC1)COC2	575441186	WIJRPNFURNURGK-UHFFFAOYSA-N	142.198	0.938	0	40	ACAB	
Cc1ccc(N2C=NNC(=O)C2)cc1	51875	QNNYMZROEARXOC-UHFFFAOYSA-N	189.218	0.875	0	40	ACAB	
CC(C)[C@@H](C)[C@@H](N)C(=O)O	1707293	VFEDCKXLINRKLV-PHDIDXHHSA-N	145.202	0.690	0	40	ACAB	in-vitro
COc1cc(CNCCO)ccc1O	3847320	QQWBHYBTBWZLBR-UHFFFAOYSA-N	197.234	0.483	0	40	ACAB	
C[C@H]1C[C@@H](C)CN(CC(N)=O)C1	14194605	NHJNWHCUXALULB-OCAPTIKFSA-N	170.256	0.450	0	40	ACAB	
NCCNc1ccncc1	15443014	HWVWEGOXLGPYDB-UHFFFAOYSA-N	137.186	0.452	0	40	ACAB	in-vitro
NCc1csc(C(=O)O)c1	16942575	ZUHVEDYYGGNJGL-UHFFFAOYSA-N	157.194	0.905	0	40	ACAB	
NCCc1ccc(C(N)=O)cc1	19722419	MPKNQTCQZJHXNW-UHFFFAOYSA-N	164.208	0.287	0	40	ACAB	
Cc1nccc(C=O)c1O	20443391	DVFATWQSLSDUTH-UHFFFAOYSA-N	137.138	0.908	0	40	ACAB	
OCN1CCn2c1nc1ccccc12	20534067	AOYCABBAVATVJI-UHFFFAOYSA-N	189.218	0.806	0	40	ACAB	
NC(=O)CC1(CC(N)=O)CCCCC1	21986575	SXWAXFXBDRFFLU-UHFFFAOYSA-N	198.266	0.688	0	40	ACAB	
COC1(OC)N=C(N)c2ccccc21	26461092	ATMYSTFCQICLBS-UHFFFAOYSA-N	192.218	0.809	0	40	ACAB	
CCOC(=O)c1cn(C)nc1COC	34770560	NAGUTTJCOWKKEZ-UHFFFAOYSA-N	198.222	0.743	0	40	ACAB	
Cc1cnc2cc(N)nn2c1	35655685	ZVTVOJZJNSVRHQ-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
C=CC(=O)N1CCC[C@@H]1C(=O)N(C)C	36335050	KLULENDAXWOIBK-MRVPVSSYSA-N	196.250	0.252	0	40	ACAB	
NC(=S)c1cccnn1	36533232	UNTFFYYIGIRBML-UHFFFAOYSA-N	139.183	0.111	0	40	ACAB	in-vitro
CCC[C@](C)(NC)C(=O)O	37118415	HVVCAOIEJDVNIH-ZETCQYMHSA-N	145.202	0.849	0	40	ACAB	
O=C1C[C@@H]2COC[C@@H]2C1	39429009	YNDZEULKVPLNDE-OLQVQODUSA-N	126.155	0.612	0	40	ACAB	
CC(C)(C)[S@](=O)CCN	40954817	XQUVDHRTWQXLMK-VIFPVBQESA-N	149.259	0.492	0	40	ACAB	
COc1ncc(CCN)cc1C	44372606	FIHPXSUJQDREGI-UHFFFAOYSA-N	166.224	0.900	0	40	ACAB	
C[C@H]1CN(c2cccnn2)CCN1	52815761	JWXWPXSAEJJGCT-QMMMGPOBSA-N	178.239	0.275	0	40	ACAB	
Cc1c[nH]c(=O)c(CN)c1	54159002	KHFUKIQTEKCDAF-UHFFFAOYSA-N	138.170	0.142	0	40	ACAB	in-vitro
CO[C@@H]1CCC[C@H]1C(=O)O	62759123	KHFKWNMKMOBOLL-PHDIDXHHSA-N	144.170	0.886	0	40	ACAB	
CCC(=O)NCCCN1CCCC1	70224906	RIOWLVXFXVVKQH-UHFFFAOYSA-N	184.283	0.999	0	40	ACAB	
CN1Cc2ccc(O)cc2C1=O	72209244	NSDPMSCJMHMIKP-UHFFFAOYSA-N	163.176	0.978	0	40	ACAB	
C[C@@H]1C[C@@H](N(C)C)CCN1	73657581	QIUDCUSVPLSQSU-SFYZADRCSA-N	142.246	0.689	0	40	ACAB	
Cc1ncc([C@H](C)N)cn1	77303294	SIJDBWQOOLPSIM-YFKPBYRVSA-N	137.186	0.805	0	40	ACAB	in-vitro
CCOC(=O)Cc1ncc(F)cn1	82046620	VXNNWKGWHULBPZ-UHFFFAOYSA-N	184.170	0.721	0	40	ACAB	
c1nc2c(o1)CCNC2	82411569	WWPXGTUOSHOGOL-UHFFFAOYSA-N	124.143	0.320	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@H](CN)O1	87044869	GFJDSNAJOJOEMH-RQJHMYQMSA-N	173.212	0.056	0	40	ACAB	
Cc1cc(F)[nH]c(=O)c1	87493238	NBLRECVLXJWMQA-UHFFFAOYSA-N	127.118	0.822	0	40	ACAB	
O=C(O)c1ccc(=O)n(C(F)F)c1	96510665	AZMITOFROYTOFN-UHFFFAOYSA-N	189.117	0.942	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CC[C@]1(C(=O)O)C2	104242067	KYQRDNYMKKJUTH-MYINAIGISA-N	184.191	0.962	0	40	ACAB	
OCc1ccc(CO)c(F)c1	114016151	VTAGMGCMOYMQDX-UHFFFAOYSA-N	156.156	0.810	0	40	ACAB	
COC(=O)C[C@H](CC(=O)O)C(F)F	217643925	JWASXQYYEJQCLJ-BYPYZUCNSA-N	196.149	0.906	0	40	ACAB	
NC[C@@H]1CCO[C@H]1C(F)F	225755615	COQNRXIMNMIAHU-CRCLSJGQSA-N	151.156	0.615	0	40	ACAB	
O=C1NC[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	238659442	MIXVSGBMFDKKEX-DKXJUACHSA-N	149.193	0.555	0	40	ACAB	
C[C@]1(O)C[C@H]2C[C@H]1C[C@@H]2O	248015133	KCMGOCZMLWRHIJ-KVPKETBZSA-N	142.198	0.528	0	40	ACAB	
OC1CN(c2ccnc(C3CC3)n2)C1	602604833	VFLKYOIQJULASQ-UHFFFAOYSA-N	191.234	0.535	0	40	ACAB	
O=C(O)C[C@@H]1C[C@@H](O)CCC1=O	1581096	ZLBXZKRFLLHPND-WDSKDSINSA-N	172.180	0.191	0	40	ACAB	
COC(=O)[C@H]1C[C@H](C)C1(OC)OC	1585172	BXIKLYHPKXOHRI-NKWVEPMBSA-N	188.223	0.805	0	40	ACAB	
NCCc1ccc(O)cc1O	3107563	URFGSZVXJZMYHZ-UHFFFAOYSA-N	153.181	0.599	0	40	ACAB	in-vitro
O[C@H]1CCN[C@H]2CCC[C@@H]12	5290395	QBJPYDROHNVNAT-CSMHCCOUSA-N	141.214	0.509	0	40	ACAB	
CCC[C@@](C)(N)C(=O)O	5561190	HBJGLYBWNNQMOW-ZCFIWIBFSA-N	131.175	0.589	0	40	ACAB	biogenic,in-vitro
COCCCNC(=S)NC(C)C	13818769	NWYOSZMCRLYDTM-UHFFFAOYSA-N	190.312	0.895	0	40	ACAB	
C1CC(C[C@@H]2CO2)CCN1	18855692	MSZZYLWFCRBMCT-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	
COc1cccc2c1OCCNC2=O	19851034	NZTKOYPTGSIUAZ-UHFFFAOYSA-N	193.202	0.817	0	40	ACAB	
O=c1[nH]ccn1C1CCNCC1	20440622	ZYKUMBAVXKKVKL-UHFFFAOYSA-N	167.212	0.101	0	40	ACAB	
CCCC[C@@H](N)[C@@H](C)O	34467461	NZNMGQIZVLTFIQ-RNFRBKRXSA-N	131.219	0.885	0	40	ACAB	
O=C1CO[C@@H]2CCCC[C@H]2N1	34611342	YPAXNOSCMMBZTF-RNFRBKRXSA-N	155.197	0.444	0	40	ACAB	
C[C@H](CO)NCc1ccncc1	35603590	TVGRKOKDINTLRD-MRVPVSSYSA-N	166.224	0.552	0	40	ACAB	
NCC1(N)CCCC1	37116237	YKGDAMWMFVRGDH-UHFFFAOYSA-N	114.192	0.217	0	40	ACAB	in-vitro
Cc1c(C(=O)O)c[nH]c1C=O	37624313	MURQTTKMXZHGGP-UHFFFAOYSA-N	153.137	0.834	0	40	ACAB	
Cc1cc(F)nc(N)n1	39053523	KGPGFPPTBCSESC-UHFFFAOYSA-N	127.122	0.506	0	40	ACAB	
CC(C)N[C@@H]1CCN(C)C1	42544412	MZLMGWQXOIZRMW-MRVPVSSYSA-N	142.246	0.689	0	40	ACAB	
N[C@@H](CC(=O)O)c1ccc(CO)o1	44195968	FIJDZTGKISHNGJ-LURJTMIESA-N	185.179	0.246	0	40	ACAB	
c1ncc2ncoc2n1	45787367	BRIOKNPDCPJCOD-UHFFFAOYSA-N	121.099	0.618	0	40	ACAB	
Cc1noc([C@H](C)N2CCNCC2)n1	51640234	RNZABCDPRFSXQG-ZETCQYMHSA-N	196.254	0.344	0	40	ACAB	in-vitro
Cn1nnc(C(=O)O)c1C(F)(F)F	62298067	QLDVKXHHCZEGAU-UHFFFAOYSA-N	195.100	0.532	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CNCCC1(F)F	68577056	KTLZLSOELJHEMZ-BYPYZUCNSA-N	165.139	0.316	0	40	ACAB	in-vitro
O=CN1CCC[C@H]1c1ccc[nH]c1=O	72212293	GGOITUFZWWOUMT-VIFPVBQESA-N	192.218	0.668	0	40	ACAB	
Cc1cc([C@H](C)O)nn1C	72226156	RYDIKPRQABXLAG-LURJTMIESA-N	140.186	0.782	0	40	ACAB	
C[C@@H]1CCC[C@H]1NN	78720767	AUXYZULIPRFUGF-PHDIDXHHSA-N	114.192	0.638	0	40	ACAB	
CC(=O)N(C[C@@H]1CCCNC1)C1CC1	79438225	VPRPGWIKGZRCPX-SNVBAGLBSA-N	196.294	0.997	0	40	ACAB	
CC[C@H]1CNCC12OCCO2	82163922	WAOSQYAZHHWOTE-ZETCQYMHSA-N	157.213	0.359	0	40	ACAB	in-vitro
NCc1ncc2occc2n1	82408690	YIXJFGGXVLCENQ-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
CC(C)(N)[C@@H]1CCOC1	82411100	KMCVKBULLDQSBQ-ZCFIWIBFSA-N	129.203	0.760	0	40	ACAB	
COc1ccc([C@H](N)CO)cn1	83270706	SJUXJJWKCNDGED-SSDOTTSWSA-N	168.196	0.082	0	40	ACAB	
CC(=O)N1CCCC[C@H]1C(=N)N	83428652	JYWBWPZGENIUFK-ZETCQYMHSA-N	169.228	0.323	0	40	ACAB	
CCOC(=O)C1(N)C[C@@H]2CC[C@H](C1)O2	85344726	PIVZJIWZYJLYGX-JWHQNHQBSA-N	199.250	0.588	0	40	ACAB	
O=C(NC1CCC1)[C@H]1C[C@@]12CCNC2	96075111	XFELTZMZZOPAKL-MWLCHTKSSA-N	194.278	0.655	0	40	ACAB	
C=C(N)OC	100345831	SNKZOVJZKMCXJU-UHFFFAOYSA-N	73.095	0.063	0	40	ACAB	
O[C@@H]1CCN(C[C@@H]2CCCCN2)C1	101226905	AHKKARMWNUMUMD-VHSXEESVSA-N	184.283	0.195	0	40	ACAB	in-vitro
O=C1[C@@H](O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	103834098	UDDIWRLVXQHDBU-TXXZRHAASA-N	150.177	0.368	0	40	ACAB	
Cn1ncc(N)c1Cl	104583806	HHGWNOSKFDRZHS-UHFFFAOYSA-N	131.566	0.656	0	40	ACAB	
C[C@H]1CNC[C@@H](N(C)C)C1	107259516	NDDKCFKQFCZNEO-SFYZADRCSA-N	142.246	0.546	0	40	ACAB	
O=c1cc(O)cnn1[C@H]1CCCCO1	113227267	FYBANGAAMWXVEU-SECBINFHSA-N	196.206	0.648	0	40	ACAB	
COC(=O)N[C@H]1CCC(=O)C1	217903894	ISMCCCCHDMUKTK-YFKPBYRVSA-N	157.169	0.464	0	40	ACAB	
Cc1c[nH]c2ncnc(CO)c12	238558024	DGVDSSWLMQYYAN-UHFFFAOYSA-N	163.180	0.759	0	40	ACAB	
Nc1nc2cccc(F)n2n1	238611138	AZYWKGMQTJBPBN-UHFFFAOYSA-N	152.132	0.451	0	40	ACAB	
NC[C@@H]1CC[C@@H]1F	257828305	IFFWJPPRKXYGIB-WHFBIAKZSA-N	103.140	0.693	0	40	ACAB	
COC(=O)c1cc2n(n1)CCCO2	260646814	ZYHXMSMOXWLSQW-UHFFFAOYSA-N	182.179	0.452	0	40	ACAB	
CCn1cc2c(n1)CNC[C@H]2COC	306143569	YFQJXDNFTCSYDY-QMMMGPOBSA-N	195.266	0.736	0	40	ACAB	
O=C1CC[C@H](CN2CCCCC2)CN1	675007767	OMNCSESHYBQZJM-JTQLQIEISA-N	196.294	0.999	0	40	ACAB	
CCCn1cc(N)c(C(=O)N(C)C)n1	685936660	OITGGLQMJVXXPX-UHFFFAOYSA-N	196.254	0.577	0	40	ACAB	
CCn1cc(C)c(=O)c(C)c1CN	1267971630	LLSFGXCJWAJNRK-UHFFFAOYSA-N	180.251	0.944	0	40	ACAB	
C[C@@H]1CN(S(C)(=O)=O)C[C@@H](C)O1	29689	YLQFPGWOKBQQJS-RNFRBKRXSA-N	193.268	0.055	0	40	ACAB	
CC(C)(C)[C@H](NC=O)C(=O)O	157037	WVCGTXBZDLZEDU-RXMQYKEDSA-N	159.185	0.232	0	40	ACAB	
CN(C)S(=O)(=O)c1cccs1	170182	NUJYNKAXDKAZGE-UHFFFAOYSA-N	191.277	0.998	0	40	ACAB	
CC1(C)Cn2c(N)cc(=O)nc2S1	1432541	ZUHYXPFWCVIPOT-UHFFFAOYSA-N	197.263	0.710	0	40	ACAB	
Cc1nc(CON)cs1	1692721	HNXXZLPFZCYZNE-UHFFFAOYSA-N	144.199	0.842	0	40	ACAB	
CSc1nc(=O)cc(N)n1C	1723412	LNBXCBUTLDMJIO-UHFFFAOYSA-N	171.225	0.084	0	40	ACAB	
CC[C@@H]1CCC[C@H](C(=O)O)N1	1728293	IWJYOFZIEHAKSL-RNFRBKRXSA-N	157.213	0.992	0	40	ACAB	
CCC[C@@](C)(O)C(=O)O	1731995	BIEZUWIUHAKFHZ-ZCFIWIBFSA-N	132.159	0.622	0	40	ACAB	in-vitro
C/C=C/C[C@@H](N)C(=O)O	5132863	OPOBBDXDRHKTJF-WVSAJJKCSA-N	129.159	0.365	0	40	ACAB	
CNC1=N[N+]2=CCCC[C@@H]2S1	5202204	IYXJCYPGAACMOI-LURJTMIESA-N	170.261	0.817	0	40	ACAB	
C[C@H]1OC[C@@H](C)O1	6031279	ROSFUFIOLRQOON-UHNVWZDZSA-N	102.133	0.768	0	40	ACAB	endogenous,in-man
C[C@H](N)C(=S)N1CCSC1	13529572	NRUOPZCNSMPDPG-YFKPBYRVSA-N	176.310	0.667	0	40	ACAB	in-vivo
COCCO[C@H](C)C(=O)O	19431294	JIXHYWCLUOGIMM-RXMQYKEDSA-N	148.158	0.123	0	40	ACAB	in-man
CC(C)S(=O)(=O)CCCCN	32007372	FZEVZUJOHPNFKL-UHFFFAOYSA-N	179.285	0.549	0	40	ACAB	
N[C@H]1CCN2CCCC[C@H]2C1	34689344	QTYYLKWVPVUNET-IUCAKERBSA-N	154.257	0.962	0	40	ACAB	in-vitro
CCC(=O)[C@@H]1CCCN1	34743465	VZOCHZFQIYOLNB-LURJTMIESA-N	127.187	0.718	0	40	ACAB	
CN(CCO)C(=O)c1ccc(N)cc1	36047666	QOCMQBSNSKYHSG-UHFFFAOYSA-N	194.234	0.333	0	40	ACAB	
O=C(O)CS[C@H]1CCOC1=O	36965340	GANJLVLIAPOZOA-BYPYZUCNSA-N	176.193	0.120	0	40	ACAB	in-vitro
CC1(C)C[C@@]1(CN)C(=O)O	38809936	ZIDXPEFTBREKLG-SSDOTTSWSA-N	143.186	0.446	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H](F)CCN1	39065948	OLYSVYSYOXVFEP-WHFBIAKZSA-N	147.149	0.161	0	40	ACAB	
N[C@@H]1C[C@H](C(=O)O)[C@H]2C[C@H]21	39083041	YHRBJUYWYRBRMU-BGPJRJDNSA-N	141.170	0.054	0	40	ACAB	
O=Cc1cccc(CO)c1	39402511	CDNQOMJEQKBLBN-UHFFFAOYSA-N	136.150	0.991	0	40	ACAB	in-vitro
Cc1cc(N2CCC[C@@H](N)C2)ncn1	41030350	KZDVRUBEWMFQOK-SECBINFHSA-N	192.266	0.713	0	40	ACAB	in-vitro
Cn1nc(CO)cc1C1CC1	41167157	ONKIVBFNESKIMP-UHFFFAOYSA-N	152.197	0.790	0	40	ACAB	
Cc1ccc(OC(=O)CN)cc1	49804829	PCYMIVUYRWXFII-UHFFFAOYSA-N	165.192	0.859	0	40	ACAB	
Cc1c([C@H](C)OCCN)cnn1C	72219912	YWVYAWDJMASCQQ-QMMMGPOBSA-N	183.255	0.765	0	40	ACAB	
Nc1cc(F)c2c(c1)C(=O)NC2	80443307	HIRGFZNFRSWZPP-UHFFFAOYSA-N	166.155	0.651	0	40	ACAB	
Cc1cc(C(N)=O)cc(C(=O)O)c1	83255336	GTOMWHYPNDSLKQ-UHFFFAOYSA-N	179.175	0.792	0	40	ACAB	in-vitro
CC[C@@H]1CN[C@H](C(=O)O)C1	83962236	VQZWJPSIXQCRTF-WDSKDSINSA-N	143.186	0.459	0	40	ACAB	
O=C1CCCN2CCSC[C@@H]12	84248801	NYLKGYOEVWFRQZ-ZETCQYMHSA-N	171.265	0.767	0	40	ACAB	
COc1c(F)[nH]ccc1=O	90411260	PHSWJSDXCJXFTL-UHFFFAOYSA-N	143.117	0.523	0	40	ACAB	
Oc1cccc([C@@H]2CNCCN2)c1	95067853	DCIVTGUMDABITM-JTQLQIEISA-N	178.235	0.626	0	40	ACAB	in-vitro
C/C(N)=C/c1nc(=O)ccs1	104268706	MCXQCBHWZRRHCU-PLNGDYQASA-N	168.221	0.823	0	40	ACAB	
Cc1ccn(CC(=O)O)c(=N)c1	196541042	UUNHVIWPUCQRMV-UHFFFAOYSA-N	166.180	0.361	0	40	ACAB	
CCn1ncc(C=O)c1N	242687859	UXWVSQBPZLHFND-UHFFFAOYSA-N	139.158	0.298	0	40	ACAB	
CO[C@H]1CNCC[C@]12CCCO2	257222031	DRPKJXNVXQRNKQ-DTWKUNHWSA-N	171.240	0.544	0	40	ACAB	
CC(C)C(=O)N1CC[C@@H]2CNCC[C@@H]21	306137383	QUYZJEGMIAMVGF-ZJUUUORDSA-N	196.294	0.853	0	40	ACAB	
Cc1noc(C)c1CN[C@@H]1CC[C@H]1O	307215175	AZIVIARONHTXCZ-NXEZZACHSA-N	196.250	0.904	0	40	ACAB	
Oc1ccccc1N[C@@H]1COC[C@H]1O	585382464	OEOCGYANBDAODD-PSASIEDQSA-N	195.218	0.564	0	40	ACAB	
[O-][n+]1oncc1-c1ccccc1	533190	FOZRXNFKVJZBPI-UHFFFAOYSA-N	162.148	0.975	0	40	ACAB	
CNC(=O)n1nc(C)cc1C	1579689	DSGQPVNEUVDLHM-UHFFFAOYSA-N	153.185	0.687	0	40	ACAB	
CCO[C@@H]1CCS(=O)(=O)C1	5196832	RZHPOELDGBAIIT-ZCFIWIBFSA-N	164.226	0.210	0	40	ACAB	
CC(C)(C)OP(=O)(O)O	5353774	IRDFFAPCSABAGK-UHFFFAOYSA-N	154.102	0.894	0	40	ACAB	
O=C(O)[C@H]1Cc2ccccc2OC1=O	5957036	MBUFGQWXDBCBSX-SSDOTTSWSA-N	192.170	0.849	0	40	ACAB	
C[C@@H](O)C(=O)NC1CCCCC1	11536301	FPJMAEADNCPSRH-SSDOTTSWSA-N	171.240	0.816	0	40	ACAB	
Cc1c(Cl)cnn1CC(N)=O	12398383	CCTQDMOCOSOTGO-UHFFFAOYSA-N	173.603	0.330	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2[C@@H](N1)[C@@H]2C(F)(F)F	12506127	AUALRSWGZMNLIB-KKQCNMDGSA-N	195.140	0.610	0	40	ACAB	
CS(=O)(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2	14186069	VOJDCHSWESIWMR-XLPZGREQSA-N	189.280	0.724	0	40	ACAB	
NCCn1ccnc1C1CC1	18001619	YDIROQOZBKXIMD-UHFFFAOYSA-N	151.213	0.719	0	40	ACAB	
CN[C@@H]1OC2(CCOCC2)CS1	20589600	SNXCQLJJXSZIQW-SSDOTTSWSA-N	189.280	0.802	0	40	ACAB	
C1C[C@H]2CN[C@@H]2C1	20596520	GWFZPCFEIOINER-NTSWFWBYSA-N	97.161	0.758	0	40	ACAB	
OCc1cscc1CO	34745669	KBVBDQQMMKMNSU-UHFFFAOYSA-N	144.195	0.733	0	40	ACAB	
CCOC(=O)c1cc(N)no1	38282154	IVFDIGGPNNRPBK-UHFFFAOYSA-N	156.141	0.434	0	40	ACAB	
Cc1ccc2c(c1N)CNC2=O	39136075	ALSCSXVTGZMZRG-UHFFFAOYSA-N	162.192	0.821	0	40	ACAB	in-vitro
CNC(=O)Cc1ccncc1	40448149	NKHQVMAECKZMFE-UHFFFAOYSA-N	150.181	0.370	0	40	ACAB	
OC1CCN(c2ccncn2)CC1	40863608	MPGNGESAFITLSU-UHFFFAOYSA-N	179.223	0.438	0	40	ACAB	in-vitro
CNCc1nnc(C2CC2)o1	49582258	OROVAPUMNLCBIA-UHFFFAOYSA-N	153.185	0.666	0	40	ACAB	
CN[C@H]1CCN(C)[C@@H](C)C1	49694177	AHEMOUYHIVTHGC-YUMQZZPRSA-N	142.246	0.689	0	40	ACAB	in-vitro
O=C(O)c1nc(Cl)nc2[nH]cnc12	49811923	IDOAKASQGFKNOJ-UHFFFAOYSA-N	198.569	0.705	0	40	ACAB	
COC[C@@H]1CNC[C@@H](C)O1	68890842	YJYOZGVMEGKXIU-RQJHMYQMSA-N	145.202	0.010	0	40	ACAB	in-vitro
N[C@H]1CC[C@H](N2CCOCC2)C1	71496560	ZNWJKNHRXMWQRB-IUCAKERBSA-N	170.256	0.198	0	40	ACAB	
Nc1cc(F)cnc1C(=O)O	71790064	FKAPYWMIMWHEGR-UHFFFAOYSA-N	156.116	0.501	0	40	ACAB	
O=C1CCOC2(CCNCC2)C1	82401445	WCHPMAPLPYLRCY-UHFFFAOYSA-N	169.224	0.488	0	40	ACAB	
O[C@@H]1COc2ccccc2CN1	85345410	AYCVTOYVIYOIHC-SECBINFHSA-N	165.192	0.487	0	40	ACAB	
O=Cc1ncccc1N1CCOCC1	95081237	UJRBSIDGYXDMHO-UHFFFAOYSA-N	192.218	0.731	0	40	ACAB	
C[C@@H]1COCC[C@@H]1O	95091026	KDUCYGOVYIGXND-RITPCOANSA-N	116.160	0.404	0	40	ACAB	in-vitro
O=C(O)CCOCC(F)F	97227499	PFFXQCPSPCUEAN-UHFFFAOYSA-N	154.112	0.743	0	40	ACAB	in-vitro
FC(F)(F)[C@@H]1[C@@H]2NCCO[C@H]21	100408861	XZVIYSKMCODTKK-WISUUJSJSA-N	167.130	0.536	0	40	ACAB	
FC(F)OC[C@@H]1CCCN1	158844866	PBWSPIRCCNCEFJ-YFKPBYRVSA-N	151.156	0.978	0	40	ACAB	
CC1(C)C[C@@H]1C(=O)NC1CCNCC1	165514992	YVJNHOZTUXBJTE-SECBINFHSA-N	196.294	0.901	0	40	ACAB	
C[C@H]1C[C@H](O)CN1CCF	217873027	GZQCHPVCZPYNCG-BQBZGAKWSA-N	147.193	0.411	0	40	ACAB	
NC[C@H]1CCO[C@H]1C(F)(F)F	225764678	LUYKBSSNEFAOBI-RFZPGFLSSA-N	169.146	0.913	0	40	ACAB	
CC(C)[C@H](O)[C@@]1(CN)C[C@H]1C	242390210	AERBHUPKYOWSLY-HRDYMLBCSA-N	157.257	0.988	0	40	ACAB	
OC[C@H]1CNC[C@@H]1C(F)F	306961295	BIMUUOQKXMMMQF-UHNVWZDZSA-N	151.156	0.079	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@H]1CS2	306998800	CSBXGNQECQWUCI-NKWVEPMBSA-N	157.238	0.723	0	40	ACAB	
C1CCOCOC1	396153	CZLMRJZAHXYRIX-UHFFFAOYSA-N	102.133	0.771	0	40	ACAB	
Cc1cc(=O)c(O)c(C)o1	1571223	XDEZVFBBUCLCGZ-UHFFFAOYSA-N	140.138	0.962	0	40	ACAB	
CC(C)[C@H](C)[C@@H](N)C(=O)O	1707294	VFEDCKXLINRKLV-NTSWFWBYSA-N	145.202	0.690	0	40	ACAB	in-vitro
CC(CO)(CO)c1ccccc1	2504570	BHEIMYVOVVBWRL-UHFFFAOYSA-N	166.220	0.929	0	40	ACAB	
Cn1nccc1-c1cc(C(=O)O)no1	2538056	IHEIRDXBTXOPTQ-UHFFFAOYSA-N	193.162	0.773	0	40	ACAB	
CCn1cc(CCC(=O)O)cn1	2538726	SUWHPGBRUJHMGO-UHFFFAOYSA-N	168.196	0.920	0	40	ACAB	
CC(C)COC(=O)N[C@@H](C)C(=O)O	4320897	VWQIYWSAAIOXPB-LURJTMIESA-N	189.211	0.842	0	40	ACAB	
COC(=O)c1cccc(=O)o1	4972839	DXPRWQHGCIFHHO-UHFFFAOYSA-N	154.121	0.426	0	40	ACAB	
CCC(=O)[C@@H]1CCOC1=O	5015142	NMBNELUCVZVUCO-YFKPBYRVSA-N	142.154	0.529	0	40	ACAB	
Oc1cc2snnc2c2nonc12	5630595	MRVCRDKCSDUBKN-UHFFFAOYSA-N	194.175	0.933	0	40	ACAB	
COc1ccccc1C[C@H](CN)CO	11978449	YBRIUVGTPKCKEU-SECBINFHSA-N	195.262	0.805	0	40	ACAB	
C[C@@H]1N=NC(=S)NC1=O	16039604	XDWRDBJEIRLTFD-REOHCLBHSA-N	143.171	0.242	0	40	ACAB	
C/C=C\[C@H](O)C(=O)OCC	17146708	OOKBAXPMOCTNAM-LMXCLXGDSA-N	144.170	0.487	0	40	ACAB	
C[C@H]1CCCCN1C(=O)CCN	19262124	XOLCLLAEGSANBM-QMMMGPOBSA-N	170.256	0.736	0	40	ACAB	in-vitro
CC(C)[C@@H](N)[C@H](O)C(F)(F)F	20285507	CXXBVHOIDJALEU-UHNVWZDZSA-N	171.162	0.893	0	40	ACAB	
O=C1CN[C@@H]2CCCC[C@H]2N1	34188967	JPYREMMLJKWDCF-RNFRBKRXSA-N	154.213	0.017	0	40	ACAB	in-vitro
NNc1ccc(CCC(=O)O)cc1	34595370	AMMPQWOKQYHCHO-UHFFFAOYSA-N	180.207	0.989	0	40	ACAB	in-vitro
Nc1cc2cccnc2nc1N	40165647	QEWDENQWDBOZJR-UHFFFAOYSA-N	160.180	0.794	0	40	ACAB	
CN1CCN(c2cccc(F)n2)CC1	40711804	IBVBILROIOPJNE-UHFFFAOYSA-N	195.241	0.973	0	40	ACAB	
C[C@H](O)CCNc1ncccc1N	42783901	CJOBFPBTBMDGFX-ZETCQYMHSA-N	181.239	0.847	0	40	ACAB	
C[C@H]1C[C@@H](C)n2[nH]c(=O)cc2N1	57218493	NAKGVVXLLRPXJL-NTSWFWBYSA-N	167.212	0.942	0	40	ACAB	in-vitro
O=C1CC(c2cccnc2)CC(=O)N1	58521184	UNTJBBUZPKBCAH-UHFFFAOYSA-N	190.202	0.602	0	40	ACAB	
PCCP	59541833	FWFZRPMNAAFGBA-UHFFFAOYSA-N	94.034	0.737	0	40	ACAB	
FC[C@@H]1CCNC1	59568799	AEHIVNSTDRLJBL-YFKPBYRVSA-N	103.140	0.565	0	40	ACAB	
C1COC[C@H](C2CC2)N1	71495207	KLFPQNHKRHERBF-SSDOTTSWSA-N	127.187	0.385	0	40	ACAB	
C1CO[C@H](C2CC2)CCN1	82838579	YQLRVXBRPPONIT-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	
C1CCCN(C[C@@H]2COCCN2)CC1	83874152	SORGHLAAXJVZMG-LLVKDONJSA-N	198.310	0.851	0	40	ACAB	
CC(C)c1nc2c(c(=O)[nH]1)CC(=O)N2	96361350	DMNQEAHIALERBC-UHFFFAOYSA-N	193.206	0.388	0	40	ACAB	
OC[C@H]1[C@H]2CCOC[C@@H]12	96509497	VBTCOFGVPGTNNA-DSYKOEDSSA-N	128.171	0.261	0	40	ACAB	
CCOC(=O)c1cc(CN)c[nH]c1=O	96529564	PWFFLXAZWZRAPF-UHFFFAOYSA-N	196.206	0.010	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]1c1cncnc1	96529757	OTZPGMGFSWZANJ-NKWVEPMBSA-N	164.164	0.665	0	40	ACAB	
O=C(O)C1[C@H]2CC[C@H]1CNC2	100388961	JRALIEYOLZNWNV-WDSKDSINSA-N	155.197	0.317	0	40	ACAB	in-vitro
CCCCC[C@@H](N)C(=O)NC	196837231	YLBHPLDJISPYOJ-SSDOTTSWSA-N	158.245	0.640	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@H]2CCNC[C@H]2C1	263620057	UGBCJUGDNJFSIL-BWZBUEFSSA-N	169.224	0.707	0	40	ACAB	
CCn1nnc2c1CCN[C@@H]2COC	306132732	LQNVGIDXSHEPDK-SSDOTTSWSA-N	196.254	0.131	0	40	ACAB	
C=CC(=O)NCCN(CC)CC	5649864	CXSANWNPQKKNJO-UHFFFAOYSA-N	170.256	0.630	0	40	ACAB	
NC[C@H](CO)Cc1ccc(F)cc1	11978430	RXQAPJZAIOPHSX-SECBINFHSA-N	183.226	0.935	0	40	ACAB	in-vitro
CC(C)OC(=O)CCN	12504870	ZOPZESRASFRAIT-UHFFFAOYSA-N	131.175	0.287	0	40	ACAB	in-vitro
N=C1SCCN1CC(=O)O	12954188	QLTLFBGKRUADQF-UHFFFAOYSA-N	160.198	0.055	0	40	ACAB	
Cc1nn2c(O)ncnc2c1Cl	17003086	ODGMVZCTBOALGK-UHFFFAOYSA-N	184.586	0.792	0	40	ACAB	
O=C(O)c1cnn2c1NCCC2	19408087	VBRSOOMRMSCZFC-UHFFFAOYSA-N	167.168	0.397	0	40	ACAB	
CCNC(=O)[C@H]1CCCCN1	19409922	LQVNNJBNMDEIHM-SSDOTTSWSA-N	156.229	0.265	0	40	ACAB	
Nc1cc(=O)[nH]c(=O)n1C1CCCC1	20078591	QQVPYWWVYAEKFS-UHFFFAOYSA-N	195.222	0.234	0	40	ACAB	
O=Cc1noc2c1CCC2	20270523	LLWSLAFYWVMZEW-UHFFFAOYSA-N	137.138	0.976	0	40	ACAB	
C[C@@H]1CC(=O)Nc2c1c(N)nn2C	26422032	MNZHDVAYXOUTSB-SCSAIBSYSA-N	180.211	0.448	0	40	ACAB	
N[C@@H](CCO)c1cccnc1	26895734	MHDKZNTVSJLQHY-QMMMGPOBSA-N	152.197	0.464	0	40	ACAB	
CC(=O)Nc1ccc(NC(=N)N)cc1	31772053	DMGVDCFBSMNYKP-UHFFFAOYSA-N	192.222	0.950	0	40	ACAB	
CC(C)C12CN3CC(CN(C3)C1)C2=O	32124041	LPOFWVIIXMGCNS-UHFFFAOYSA-N	194.278	0.416	0	40	ACAB	biogenic
CCn1cc(CN(C)C(C)=O)cn1	32648315	MMSULMMKDRRJBM-UHFFFAOYSA-N	181.239	0.881	0	40	ACAB	
CC(C)OC(=O)CC(=O)O	34764770	JJKMIZGENPMJRC-UHFFFAOYSA-N	146.142	0.413	0	40	ACAB	in-vitro
CN(C)[C@@H](C(=O)O)c1cccnc1	37358450	XIHXVZRSQDQUSZ-MRVPVSSYSA-N	180.207	0.769	0	40	ACAB	in-vitro
C[C@H](O)CN1CCCN(C)CC1	37693786	JYYZLOILTFDDRF-VIFPVBQESA-N	172.272	0.005	0	40	ACAB	
Cc1nc2cccnc2c(=O)o1	39296036	GXRYGEWSJKOGND-UHFFFAOYSA-N	162.148	0.891	0	40	ACAB	
Cc1nn(C)c(Cl)c1CN	40538463	NBWUVGBLPKAILZ-UHFFFAOYSA-N	159.620	0.841	0	40	ACAB	
CCN1CCNC(C)(C)C1	41166986	OWJOGIXFAWCTHJ-UHFFFAOYSA-N	142.246	0.690	0	40	ACAB	in-vitro
COCC(=O)NC1CCC(N)CC1	48631593	SCLWTHCFOIFAIL-UHFFFAOYSA-N	186.255	0.019	0	40	ACAB	
C1C[C@@H](N2CCSCC2)CN1	51783443	GIWNFPVLTSATQD-MRVPVSSYSA-N	172.297	0.397	0	40	ACAB	
C[C@](O)(CN)C1CCCC1	54082048	CZBKBYJCHJYUIZ-QMMMGPOBSA-N	143.230	0.886	0	40	ACAB	in-vitro
NC[C@H]1C[C@@H]1C1CC1	54587167	BYYWMKYHSJUWJR-RNFRBKRXSA-N	111.188	0.991	0	40	ACAB	
CC(C)[C@@H](N)CCN1CCN(C)CC1	58058352	UWWPPYQSZOUJRM-NSHDSACASA-N	199.342	0.607	0	40	ACAB	
C[C@]1(NC(N)=S)CCCO1	71621050	WXFXMTZNKZRMNT-ZCFIWIBFSA-N	160.242	0.346	0	40	ACAB	
O=C(O)[C@H]1C[C@H](OC(F)(F)F)CN1	71792891	KNQAAVYPDKAZPC-IUYQGCFVSA-N	199.128	0.338	0	40	ACAB	
CC[C@H](O)[C@@H]1CCCNC1	72208967	BKPBAUVSSIWBHM-SFYZADRCSA-N	143.230	0.757	0	40	ACAB	
Cc1c(N)c(OCC(F)F)nn1C	72209411	RJRVBKHDSZFJJE-UHFFFAOYSA-N	191.181	0.955	0	40	ACAB	
O=C1COc2c(O)cccc2N1	79057886	VBDWCFSXXMYRCQ-UHFFFAOYSA-N	165.148	0.723	0	40	ACAB	in-vitro
NC[C@@H]1CC[C@@H]1CF	82163060	XSNOQHJFYRWETK-RITPCOANSA-N	117.167	0.941	0	40	ACAB	
CN1C(=O)CCC[C@H]1C(=O)O	82406108	GTXXDFUYEKXHRF-YFKPBYRVSA-N	157.169	0.082	0	40	ACAB	
Cc1cn2nc(C(=O)O)cc2c(=O)[nH]1	96031989	RRQROQVUXCSQCE-UHFFFAOYSA-N	193.162	0.029	0	40	ACAB	
Oc1cnn(CC2CC2)c1	96300500	FPZVLZXWWNYGDS-UHFFFAOYSA-N	138.170	0.999	0	40	ACAB	
O=C1N[C@@H]2CC[C@@H]1C2	100395244	UIVLZOWDXYXITH-RFZPGFLSSA-N	111.144	0.285	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2CC[C@H]1[C@@H](O)C2	105281512	VWUFGLKXNWAAIU-ZTYPAOSTSA-N	156.181	0.478	0	40	ACAB	
O=C(O)c1cccc2cnnn12	107120181	QVEYWLQAIBRGPE-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
O=C([C@H]1N[C@H]2CC[C@H]1C2)N1CCCC1	107260832	DTDQWUMRJKDZDP-GUBZILKMSA-N	194.278	0.749	0	40	ACAB	
COC(=O)c1c[nH]c2nc(N)ccc12	214887044	QYVDWHOLXPOGTC-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
CN1CC[C@H](CC(=O)O)CCC1=O	217777981	DUGUJXFVRWDWNJ-SSDOTTSWSA-N	185.223	0.720	0	40	ACAB	
CC[C@@H]1C[C@H](O)CN1CCF	217875335	MXKKVEPSYNPNCA-SFYZADRCSA-N	161.220	0.801	0	40	ACAB	
CCOC(=O)[C@H]1CNCC12CCC2	229215182	VOGLIMCDGXSRRH-MRVPVSSYSA-N	183.251	0.939	0	40	ACAB	
CC(C)n1nnc(N)c1C(=O)O	256053399	RHIJEHLGGZOIRT-UHFFFAOYSA-N	170.172	0.139	0	40	ACAB	
NC1[C@H]2CN(C3CCCC3)C[C@H]12	259418247	SRDAUQGGYPSQNT-IUCAKERBSA-N	166.268	0.818	0	40	ACAB	
NC[C@H]1CCCc2c[nH]nc2C1	575425839	XVSWOAWNYXYGCX-ZETCQYMHSA-N	165.240	0.863	0	40	ACAB	
O[C@H]1CC[C@@H]1NC1CCOCC1	575542103	MXODTBSXWZFMIG-IUCAKERBSA-N	171.240	0.278	0	40	ACAB	
COc1ccnc(N2CC[C@@H](O)C2)n1	591079314	JUVHRQDOADARNM-SSDOTTSWSA-N	195.222	0.056	0	40	ACAB	
COC(=O)C1CC(CCO)C1	953119853	FMSCYNDODWVHRP-UHFFFAOYSA-N	158.197	0.568	0	40	ACAB	
Cc1nccnc1-c1cc(N)n[nH]1	1535686148	KRLYEUWTAUPHOJ-UHFFFAOYSA-N	175.195	0.757	0	40	ACAB	
O=[N+]([O-])N=c1cc[nH]cc1	330820	CTHDGKOXYODVEB-UHFFFAOYSA-N	139.114	0.107	0	40	ACAB	
[O-][n+]1ccncc1Cl	1581402	WMFVTBWTDDQNRO-UHFFFAOYSA-N	130.534	0.368	0	40	ACAB	
O=C(O)[C@]12CC[C@H](CC1=O)C2	1854895	ZKMOOBXRINLMKZ-XRGYYRRGSA-N	154.165	0.830	0	40	ACAB	
Cc1ncoc1C(N)=O	2565730	HBKBZJZRIWAICY-UHFFFAOYSA-N	126.115	0.082	0	40	ACAB	
O=c1nc2n(c3ncccc13)CCC2	3198693	PAQBMXVPXRLAPE-UHFFFAOYSA-N	187.202	0.738	0	40	ACAB	
CC[C@@](C)(O)P(=O)(O)O	6002446	IOZNYSJVGUQVOL-BYPYZUCNSA-N	154.102	0.283	0	40	ACAB	
COCCNC(=O)c1ccccc1N	8722917	NOIFBUUFNRHQDC-UHFFFAOYSA-N	194.234	0.645	0	40	ACAB	in-vitro
Cn1nccc1[C@H]1CCCN1	12397588	HJMDKIXQKXDUMY-SSDOTTSWSA-N	151.213	0.845	0	40	ACAB	
C[C@@H](NCc1ccccn1)C(=O)O	21952671	BZOMRSCVGNZYAQ-SSDOTTSWSA-N	180.207	0.644	0	40	ACAB	in-vitro
N[C@@H]1CCN2CCC[C@@H]12	22923629	NEZWZGLYKBFCQX-RQJHMYQMSA-N	126.203	0.182	0	40	ACAB	in-vitro
N[C@H]1CCN(Cc2ccco2)C1	22942167	NDBQKBSFBNCIPI-QMMMGPOBSA-N	166.224	0.813	0	40	ACAB	
c1cc2c(nn1)CCNC2	24190143	WPKKYTFIJLZVPP-UHFFFAOYSA-N	135.170	0.122	0	40	ACAB	
CCN(CCOC)C(=O)n1ccnc1	28051414	HMOLKVBPRNXJGA-UHFFFAOYSA-N	197.238	0.820	0	40	ACAB	
C[C@]1(O)CCCOC1	34482120	JUQXHRNZEMUHEI-LURJTMIESA-N	116.160	0.548	0	40	ACAB	in-vitro
CC(C)NC(=O)N[C@@H]1CCNC1	36288004	UBASIRUCHLTMBN-SSDOTTSWSA-N	171.244	0.056	0	40	ACAB	in-vitro
Cc1cc(C)cc(S(N)(=O)=O)c1	37466972	BRPHYVPAIXLWED-UHFFFAOYSA-N	185.248	0.951	0	40	ACAB	
CCN(CCO)C[C@@H]1CCCCN1	42783446	KKGBQFHAVFIYRD-JTQLQIEISA-N	186.299	0.443	0	40	ACAB	
OCCOC1CCOCC1	44237459	LZECSOMGRCGVFL-UHFFFAOYSA-N	146.186	0.174	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)Cn1nc(C)cc1C	45433530	JAMBHJDNRBBRNU-QMMMGPOBSA-N	197.238	0.000	0	40	ACAB	
CCc1csc(S(N)(=O)=O)n1	61895050	QHLVNHUKFDSOSA-UHFFFAOYSA-N	192.265	0.353	0	40	ACAB	
CC[C@@H](C)NCc1cnc(N)nc1	62717372	LWSKVTGTHMBWMA-SSDOTTSWSA-N	180.255	0.947	0	40	ACAB	
COC(=O)[C@H](C)CCC(=O)O	66309533	GPERFEGHZZLCRG-RXMQYKEDSA-N	160.169	0.660	0	40	ACAB	
C[C@H]1CC[C@H](NN)C1	70989803	IKMMUVYSVDIQEB-WDSKDSINSA-N	114.192	0.638	0	40	ACAB	
O=C(O)c1noc(C2CC2)n1	71047943	VZFYYDVXLBNMTN-UHFFFAOYSA-N	154.125	0.645	0	40	ACAB	in-vitro
C[C@H]1CNC[C@@H](C(F)(F)F)O1	75767007	BPVZRPRBZRIGRK-WHFBIAKZSA-N	169.146	0.926	0	40	ACAB	in-vitro
Cn1c(C=O)nnc1-c1ccncc1	75844245	LGABWTVCXASZGZ-UHFFFAOYSA-N	188.190	0.690	0	40	ACAB	
CCOc1cc(NC(C)=O)ncn1	77199322	GAQDODSLMQBZBO-UHFFFAOYSA-N	181.195	0.834	0	40	ACAB	
NC1(c2ncon2)CC1	83267334	IQLWFRCCOOXJRW-UHFFFAOYSA-N	125.131	0.017	0	40	ACAB	
CC(C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1	86034496	RKROZYQLIWCOBD-UTLUCORTSA-N	188.267	0.669	0	40	ACAB	biogenic,in-vitro
O=C(NC1COC1)c1cccc(F)c1	87195918	LQOXKININFDJHE-UHFFFAOYSA-N	195.193	0.954	0	40	ACAB	
OCc1ccnn1CCF	95098608	NGITXENVHSFDTR-UHFFFAOYSA-N	144.149	0.345	0	40	ACAB	
CO[C@H]1CCCC(=O)N1	95913561	GHUQMJJLFXGPEJ-LURJTMIESA-N	129.159	0.259	0	40	ACAB	biogenic,in-vitro
CC[C@@]1(C)CNC[C@H](C)N1	96125871	QWYAKSBEBDNWID-YUMQZZPRSA-N	142.246	0.736	0	40	ACAB	
CCS(=O)(=O)[C@](C)(Cl)C(C)=O	96518373	VLLXBEMYUIWTGX-LURJTMIESA-N	198.671	0.965	0	40	ACAB	
CCOC(=O)C(=O)CC(=O)C(F)F	100804913	UVYGMVRFNMUGAX-UHFFFAOYSA-N	194.133	0.343	0	40	ACAB	
COCCN1[C@H]2CC[C@H]1CNC2	105534780	KSKCECJVLWFDLZ-IUCAKERBSA-N	170.256	0.069	0	40	ACAB	
COCC1[C@@H]2CNC[C@@H]12	114020348	ONWFLWZVGKSSKJ-PHDIDXHHSA-N	127.187	0.098	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2CC[C@@H]1C[C@@H]2O	169214640	VHNIZIZEEWIZLK-NGJRWZKOSA-N	170.208	0.566	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H]1CN	196787087	ZUWRDCWIFSQITP-PHDIDXHHSA-N	143.186	0.144	0	40	ACAB	
N[C@@H]1C[C@H]1[C@@H]1CCOC1	216253503	MUNGNKIPLVDROV-DSYKOEDSSA-N	127.187	0.370	0	40	ACAB	
CC(C)[C@H](O)[C@@]1(CN)C[C@@H]1C	216574167	AERBHUPKYOWSLY-XHNCKOQMSA-N	157.257	0.988	0	40	ACAB	
O=CC1=NN[C@@H](C(F)(F)F)C1	217738526	KZIRLSISPQDRBH-SCSAIBSYSA-N	166.102	0.466	0	40	ACAB	
COCCCN[C@H]1CCC[C@@H]1N	218869819	IBTCWGDXMUHYTB-IUCAKERBSA-N	172.272	0.492	0	40	ACAB	
CCc1nccn1CC1CNC1	306928308	XSVWRBIEWSOCCK-UHFFFAOYSA-N	165.240	0.665	0	40	ACAB	
CCn1nc(N)cc1Cn1ccnc1	408715245	ACSPLQFGNKNLBP-UHFFFAOYSA-N	191.238	0.730	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@@H]2C[C@H]1C(=O)O	575441064	RXZSSYSIFDFUFX-WCTZXXKLSA-N	198.218	0.906	0	40	ACAB	
[O-][n+]1onc2cc(F)ccc21	236905	QGJICKKZZHDRBX-UHFFFAOYSA-N	154.100	0.600	0	40	ACAB	
CC(=O)N1CCCCNC1=S	1470803	FISAHABEGQBNFB-UHFFFAOYSA-N	172.253	0.503	0	40	ACAB	
CCOc1ccn(C)c(=O)n1	1615585	LVHVTYQPRMNICT-UHFFFAOYSA-N	154.169	0.179	0	40	ACAB	
COC(=O)C1=C(C)NC(=O)N[C@H]1C	5696646	UTNYTXGLYBQBNL-BYPYZUCNSA-N	184.195	0.135	0	40	ACAB	
C[C@@H](CO)N1Cc2cccc(N)c2C1	11730935	HZDIFBMUSWOJHD-QMMMGPOBSA-N	192.262	0.965	0	40	ACAB	in-vitro
CSc1ncc2c(O)ncnc2n1	13466439	QSYONTNEHMOPDC-UHFFFAOYSA-N	194.219	0.847	0	40	ACAB	
C[C@H](N)CCN1CCCC1	13483564	IZHXOIVNOIKRLP-QMMMGPOBSA-N	142.246	0.820	0	40	ACAB	in-vitro
O=c1[nH]ccc2c1OCC2	15021969	SPBJRMWEONVWDW-UHFFFAOYSA-N	137.138	0.310	0	40	ACAB	
OCC1CCN([C@@H]2CCNC2)CC1	31996684	RZZALIUJBFYMDQ-SNVBAGLBSA-N	184.283	0.053	0	40	ACAB	
CC(=O)/N=c1/sccn1C	34115338	BEEBLMFGNVVHCI-VOTSOKGWSA-N	156.210	0.534	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H]2CCC(=O)N21	34143700	GNNNBNCCYFYIKZ-WDSKDSINSA-N	169.180	0.224	0	40	ACAB	
CNc1nnco1	34588048	OFRJEBLQKJTZMG-UHFFFAOYSA-N	99.093	0.111	0	40	ACAB	
CCC1=NO[C@@H](CNC)C1	35655737	ZMITXKSKRXRCSG-SSDOTTSWSA-N	142.202	0.761	0	40	ACAB	
Cc1nn(C)c2ncc(C(N)=O)cc12	36962918	SBBIAKCQWASBQH-UHFFFAOYSA-N	190.206	0.376	0	40	ACAB	
Cc1cc(CN)cnc1N	39051042	PNCVDUNITYPRNG-UHFFFAOYSA-N	137.186	0.431	0	40	ACAB	
CC[C@@H](C)NC(=O)CN1CCCC1	41362270	OCJQDQBOPRUQSF-SECBINFHSA-N	184.283	0.997	0	40	ACAB	
NCc1ccc(C2CC2)[nH]c1=O	43404278	LCKDZRNFWXNCGG-UHFFFAOYSA-N	164.208	0.711	0	40	ACAB	
CC(C)(C)OC[C@](C)(N)C(=O)O	45474312	RNYSKJQIZOSVBP-QMMMGPOBSA-N	175.228	0.604	0	40	ACAB	
C[C@@H]1CN(c2ccncc2)CCN1	52783359	RTZHIYIULRPPSJ-SECBINFHSA-N	177.251	0.880	0	40	ACAB	
CO[C@@H]1CCc2nccn2C1	59086501	BRZLVJBUJXQPJN-SSDOTTSWSA-N	152.197	0.844	0	40	ACAB	
Cc1ccnc(N2CC[C@H](O)C2)c1	61707404	OLQDNNYXSSLBQJ-VIFPVBQESA-N	178.235	0.961	0	40	ACAB	
CCOC(=O)c1cn(CC(C)=O)nn1	72226831	QVWHTGWAJYNUPL-UHFFFAOYSA-N	197.194	0.044	0	40	ACAB	
Cc1nc(CO)oc1C	74941666	LUWGQGKWKMWQLD-UHFFFAOYSA-N	127.143	0.784	0	40	ACAB	in-vitro
CN1CC(=O)Nc2cc(N)ccc21	76602006	BIVGSMRALPBUCU-UHFFFAOYSA-N	177.207	0.657	0	40	ACAB	
O=CNc1ccc(OCC(=O)O)cc1	78809414	JRGFHNJBKNELQW-UHFFFAOYSA-N	195.174	0.718	0	40	ACAB	
O=C(O)COCc1ccc(CO)cc1	79670297	XPAIFUPEPACKBJ-UHFFFAOYSA-N	196.202	0.780	0	40	ACAB	
NCC[C@@H](O)c1ccoc1	83557761	OARTUIJAOPOUKN-SSDOTTSWSA-N	141.170	0.662	0	40	ACAB	
NC1C[C@@H]2CC[C@H](C1)C2=O	85385938	FAVUHQPFRIVPBR-MEKDEQNOSA-N	139.198	0.703	0	40	ACAB	
NNc1ccc2c(N)[nH]nc2c1	89195983	ZTBZRQLQZPDEMS-UHFFFAOYSA-N	163.184	0.431	0	40	ACAB	in-vitro
O=Cc1ccc(N2CCOCC2)cn1	95081464	GQTBEKNNOZULSN-UHFFFAOYSA-N	192.218	0.731	0	40	ACAB	
COC(=O)c1ccnn1CCF	95098596	OIIIWIYBZDATIV-UHFFFAOYSA-N	172.159	0.639	0	40	ACAB	
CC(=O)OC[C@@]1(CO)CC1(F)F	96515578	LUZGBBGMTZPJSY-LURJTMIESA-N	180.150	0.567	0	40	ACAB	
OC1C[C@@H]2CC[C@@H](C1)N2	100002478	YYMCYJLIYNNOMK-WDSKDSINSA-N	127.187	0.262	0	40	ACAB	endogenous,in-man
O=C(O)[C@@]12CC[C@H](CC1=O)C2	100760236	ZKMOOBXRINLMKZ-SVGQVSJJSA-N	154.165	0.830	0	40	ACAB	
c1cnc(-c2c[nH]cn2)cn1	104710662	RDWKKNZHUNFGRQ-UHFFFAOYSA-N	146.153	0.867	0	40	ACAB	
O=C(O)Cc1cnn2c1CCCC2	107340090	SQEXEIFPEAOWMI-UHFFFAOYSA-N	180.207	0.847	0	40	ACAB	in-vitro
CCCCC1(O)COC1	116769498	OPRBHSNHUMLSOP-UHFFFAOYSA-N	130.187	0.938	0	40	ACAB	
CC(C)N1CC[C@H](N)[C@@H](F)C1	238181766	WHUGASPCEPXQQM-YUMQZZPRSA-N	160.236	0.766	0	40	ACAB	
CN[C@H]1CC[C@H](NC(C)=O)CC1	242548853	LWVNJCHQJBWIKU-KYZUINATSA-N	170.256	0.653	0	40	ACAB	
NC(=O)c1csc2ncnc(O)c12	575441822	CENLVQSIEROTNB-UHFFFAOYSA-N	195.203	0.496	0	40	ACAB	
Oc1ccc(O[C@@H]2COC[C@H]2O)cc1	1565520375	OTWXNEVVRWFHJI-NXEZZACHSA-N	196.202	0.531	0	40	ACAB	
Fc1ccc(-n2cnnn2)c(F)c1	371327	URAHLQBRZPVZOD-UHFFFAOYSA-N	182.133	0.941	0	40	ACAB	
NCCCCNCCCCN	1530408	UODZHRGDSPLRMD-UHFFFAOYSA-N	159.277	0.054	0	40	ACAB	endogenous,in-man
CCc1[nH]c(=O)[nH]c1C	3163973	HJHPIQPKSCORMN-UHFFFAOYSA-N	126.159	0.574	0	40	ACAB	
O=S(=O)(/C=C/CO)c1ccccc1	4101047	SKXRXAPGRWZOLD-XBXARRHUSA-N	198.243	0.966	0	40	ACAB	
O=C(O)C1C=CC=C1	5133143	XOQAUJORGNJWEX-UHFFFAOYSA-N	110.112	0.813	0	40	ACAB	in-vitro
CNC(=O)NCc1ccccc1N	6027136	MQHLTMTUIKMJDW-UHFFFAOYSA-N	179.223	0.698	0	40	ACAB	
Cc1nc2[nH]ccc2c(=O)[nH]1	6447359	ZFUQHMCXUYLASE-UHFFFAOYSA-N	149.153	0.560	0	40	ACAB	in-vitro
CC[C@@H](C)n1cc(CNCCO)cn1	12398061	IYUZMSKURKXQBA-SECBINFHSA-N	197.282	0.936	0	40	ACAB	
C[C@@H](N)c1ccc(OCC(N)=O)cc1	19262224	XWPBWRIDGFUYLO-SSDOTTSWSA-N	194.234	0.570	0	40	ACAB	in-vitro
O=C1CCN(C[C@@H]2CCCO2)CC1	19507513	CMKOZWRIBGEIOD-JTQLQIEISA-N	183.251	0.830	0	40	ACAB	
CN(C)CC(C)(C)N(C)C	19798459	IHOVNUMTDBCBAJ-UHFFFAOYSA-N	144.262	0.888	0	40	ACAB	
CC(C)[C@H](N)[C@@H](O)C(F)(F)F	20285503	CXXBVHOIDJALEU-CRCLSJGQSA-N	171.162	0.893	0	40	ACAB	
O=C(O)C1CC2(COC2)C1	20445652	ZWRRDOVWTVEVRS-UHFFFAOYSA-N	142.154	0.498	0	40	ACAB	
CCC[C@@H](N)C(=O)OCC	21984512	DPBOUPADTRCCIH-ZCFIWIBFSA-N	145.202	0.677	0	40	ACAB	in-vitro
NCCCC(=S)S	31439296	PCKJMNJMCGLUNH-UHFFFAOYSA-N	135.257	0.983	0	40	ACAB	
Cc1ccc2nnc(N)n2c1	32189542	PKVCCRUNBRFZNP-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
O=C1C[C@@H](c2ccccc2)NCCN1	32935037	UATUVKKDKVFGGB-JTQLQIEISA-N	190.246	0.837	0	40	ACAB	in-vitro
O=C(NCCO)Oc1ccccc1	34567842	ZGXHYTYJUGGTMG-UHFFFAOYSA-N	181.191	0.767	0	40	ACAB	in-vitro
O=C(OCCO)[C@H]1C[C@@H]2C=C[C@H]1C2	36377983	PHSXOZKMZYKHLY-VGMNWLOBSA-N	182.219	0.734	0	40	ACAB	
CCN(C)C(=O)[C@@H]1CSCN1	37078925	NYTWLGQVUGEBIU-LURJTMIESA-N	174.269	0.127	0	40	ACAB	in-vitro
COCCCN[C@H](C)COC	37753650	PXDBZKQRXRQHOP-MRVPVSSYSA-N	161.245	0.647	0	40	ACAB	
CN1CCCC[C@H](N)C1	38803869	SAQGERPDKPUNKQ-ZETCQYMHSA-N	128.219	0.429	0	40	ACAB	in-vitro
CCC(CC)[C@H](NC)C(N)=O	41049745	QXRILFOWTBXGNI-ZETCQYMHSA-N	158.245	0.496	0	40	ACAB	
CNC[C@@H](C)COC	45696755	VCVKKAMWOVLPIN-ZCFIWIBFSA-N	117.192	0.488	0	40	ACAB	in-vitro
CON(C)C(=O)[C@H]1C[C@H]1C	45795771	LNBSKUKOUFBCTO-RITPCOANSA-N	143.186	0.662	0	40	ACAB	
C[C@H](NN)c1cnccn1	70465647	CQCDGBKWUKAHOX-YFKPBYRVSA-N	138.174	0.001	0	40	ACAB	
C[C@@H](N)c1nocc1C(=O)O	72208395	YZZKJHBZSNMNPF-GSVOUGTGSA-N	156.141	0.393	0	40	ACAB	
NCc1ccc(S)nc1	72225669	HPRCKUGDFYGXJN-UHFFFAOYSA-N	140.211	0.829	0	40	ACAB	
C[C@H](O)[C@H]1CCOC1	72275952	ARDSHQRPKXPELC-WDSKDSINSA-N	116.160	0.404	0	40	ACAB	in-vitro
O=C(O)C[C@@H]1CCn2cncc2C1	74303866	GPGYWAUYOJUXIY-SSDOTTSWSA-N	180.207	0.920	0	40	ACAB	
CN1CCC[C@@H]1COCC(=O)O	79394080	XSKIQHADUCAPDR-SSDOTTSWSA-N	173.212	0.182	0	40	ACAB	
CS(=O)(=O)[C@H]1CCCC(=O)C1	82818497	YACQHBDYAZSZMW-ZETCQYMHSA-N	176.237	0.543	0	40	ACAB	in-vitro
C1CN[C@@]2(C1)CCCOC2	83267705	BIYOIBAFLDBMGV-QMMMGPOBSA-N	141.214	0.919	0	40	ACAB	
COc1cc(OC)c(C(=O)O)cn1	83275191	FNJNUSNQSRUIOZ-UHFFFAOYSA-N	183.163	0.797	0	40	ACAB	
CC(=O)N1CCC(CCO)CC1	84284111	MZNHXRJHROBAFF-UHFFFAOYSA-N	171.240	0.627	0	40	ACAB	
COc1cnc(F)c(C(=O)O)c1	90411324	RHBBSNSDEXAPHH-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	in-vitro
Cn1ncc2c(c1=O)NCCC2	95098015	DRFHPPKJMFEQBB-UHFFFAOYSA-N	165.196	0.138	0	40	ACAB	
N[C@@H]1C2C[C@@H]3C[C@@H](C2)CC1(O)C3	100068552	PRJMANGDYDEYMM-CDXJPQDZSA-N	167.252	0.885	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H]2NCC[C@@H]2C1	107122065	YJVHNQJSVDRBDM-PRJMDXOYSA-N	169.224	0.849	0	40	ACAB	
COC(=O)[C@H]1CC(F)(F)CCN1	107268397	FMLQYMJXPOGPBV-RXMQYKEDSA-N	179.166	0.547	0	40	ACAB	
CN1CCN=C1[C@H]1CCCCN1	108265118	YDZSOZIBUUZEGT-MRVPVSSYSA-N	167.256	0.472	0	40	ACAB	
O=C1CC[C@@H]2CC(=O)[C@@H]1C2	196367954	ULKIHERAAUHXMJ-NTSWFWBYSA-N	138.166	0.945	0	40	ACAB	
CCOC(=O)/C(O)=C1\C[C@H]2C[C@H]2C1=O	205605502	INJLKTWQYSFDGX-GFVAHDQBSA-N	196.202	0.971	0	40	ACAB	
COC(=O)[C@@H]1C[C@@]12CCCNC2	215527005	RHURTGINJXVCQQ-IONNQARKSA-N	169.224	0.549	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@@H]1[C@@H]2C(=O)O	216499273	ADRXIUGRBQVNBG-JRTVQGFMSA-N	155.197	0.444	0	40	ACAB	
O[C@@H]1C[C@@H]2C[C@@H]3CCCN2[C@@H]3C1	225801330	FNRONCYRWIWBDY-AXTSPUMRSA-N	167.252	0.994	0	40	ACAB	
C[C@@H]1NC[C@H]1OC(=O)C(F)(F)F	253485392	OGYHRLMYLZMLQF-IUYQGCFVSA-N	183.129	0.452	0	40	ACAB	
CC[C@H](CCO)NC1CSC1	379194954	WARDWQNYTSNLJD-SSDOTTSWSA-N	175.297	0.852	0	40	ACAB	
O=C(O)[C@@H]1CCCc2c[nH]nc2C1	575425223	RJAINHZAZYVTMM-ZCFIWIBFSA-N	180.207	0.989	0	40	ACAB	
Cc1ccc2nc(N)nnc2c1	395145	HZTIYQFBWQXWDO-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	
CC1(C)NC(=O)N(Cl)C1=O	1696147	CNTMIUSYFUFBBX-UHFFFAOYSA-N	162.576	0.471	0	40	ACAB	
CC[C@H](C)NC(=O)[C@H](C)O	1712689	XTJWSVJLAUEUCQ-WDSKDSINSA-N	145.202	0.282	0	40	ACAB	
[O-][n+]1ccc(S)cc1	1714990	HHHTVSHOJJWAQB-UHFFFAOYSA-N	127.168	0.609	0	40	ACAB	
CC(=O)CSc1nc(C)cc(=O)[nH]1	2622230	SVUUYQJCKFMOIW-UHFFFAOYSA-N	198.247	0.759	0	40	ACAB	
O=c1[nH]cnc2[nH]c(Cl)nc12	4429560	UBAQSWBFKWMYJK-UHFFFAOYSA-N	170.559	0.300	0	40	ACAB	
CCC(=O)N1CCCC1=O	4720895	MNRCYXHUPGJXOS-UHFFFAOYSA-N	141.170	0.545	0	40	ACAB	
CCCNC(=O)C(=O)N[C@@H](C)CC	6757324	MJKPHHLXOAZBQM-ZETCQYMHSA-N	186.255	0.427	0	40	ACAB	
Oc1cc(C(F)F)nc2ncnn12	12396965	ITRHUKBNHQKRGM-UHFFFAOYSA-N	186.121	0.768	0	40	ACAB	
COc1cc(/C=C\C(N)=O)ccc1O	14488547	YYAJJKZSQWOLIP-HYXAFXHYSA-N	193.202	0.899	0	40	ACAB	
C[C@H](O)C[C@H]1CCCCN1	14695440	GFKFBLJVPWRDEL-JGVFFNPUSA-N	143.230	0.899	0	40	ACAB	in-vitro
O=c1[nH]c2ccc3nsnc3c2[nH]1	16430935	RREHJXJDCWJHRU-UHFFFAOYSA-N	192.203	0.861	0	40	ACAB	
Cc1csc(NCCN)n1	19428319	RJNGXVUJRZAOLL-UHFFFAOYSA-N	157.242	0.822	0	40	ACAB	
N[C@@H](CCO)Cc1ccccc1	21996230	KWEMFUSXOKYPIZ-JTQLQIEISA-N	165.236	0.939	0	40	ACAB	in-vitro
C[C@@H](NC[C@H]1CCCO1)C(=O)O	22122472	UYRRLWCTYDIUOL-RNFRBKRXSA-N	173.212	0.228	0	40	ACAB	
C[C@H](CO)NC(=O)c1cccnc1	31870328	ACHARWOVTWIIDJ-SSDOTTSWSA-N	180.207	0.192	0	40	ACAB	
Nc1n[nH]c(=O)c2ccccc12	32200174	IUBSMBJKUKVEMK-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
O=Cc1ccc2c(n1)NC(=O)CS2	35882048	VEPGNAIYGRUSIA-UHFFFAOYSA-N	194.215	0.938	0	40	ACAB	
CC(C)(C)NC(=O)[C@H]1C[C@@H]1C(=O)O	37461272	ZTQMMVBDOCKNIL-WDSKDSINSA-N	185.223	0.622	0	40	ACAB	
O=C(NC1CCCCC1)N1CC(O)C1	62809457	YJPLJNRFBJOWTO-UHFFFAOYSA-N	198.266	0.705	0	40	ACAB	
O=C1CC[C@]2(CCCO2)CCN1	67425270	OLMSVAPURNUMQT-SECBINFHSA-N	169.224	0.836	0	40	ACAB	in-vitro
C[C@@H](N)c1nnc2n1CCCC2	78210805	UZBROTQFSPKCTC-ZCFIWIBFSA-N	166.228	0.634	0	40	ACAB	in-vitro
CN1C[C@H]2CC(=O)C[C@H]2C1	83267590	HKVSBWUHJDYRGQ-KNVOCYPGSA-N	139.198	0.527	0	40	ACAB	
CCn1nccc1-c1cc(N)[nH]n1	96524301	UAHJYCATWDLOJP-UHFFFAOYSA-N	177.211	0.875	0	40	ACAB	
CC(C)CNc1cc(=O)[nH]c(=O)[nH]1	96524322	YIQQXBMYJWDUEG-UHFFFAOYSA-N	183.211	0.131	0	40	ACAB	
CNCc1cccc(=O)[nH]1	107324039	JLBQRCADBDGHON-UHFFFAOYSA-N	138.170	0.094	0	40	ACAB	
C[Si]1(C)C[C@@H](N)[C@@H](N)C1	196394375	JRCSGAFDQAQZCX-OLQVQODUSA-N	144.294	0.363	0	40	ACAB	
O=C(O)Cc1ccnn1CC(F)F	213444444	IRGVPQUCHBSKIY-UHFFFAOYSA-N	190.149	0.775	0	40	ACAB	
COC(=O)[C@@H](C)[C@@H]1CCOC1	215535057	TVXUSAHBXVRWEH-NKWVEPMBSA-N	158.197	0.832	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@H](O)CS1	225799787	SBAHOLYMMKXUIG-NKWVEPMBSA-N	190.264	0.806	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@H]1[C@H](O)C2	256415704	FSWMYDDUPQVNGA-VWDOSNQTSA-N	127.187	0.105	0	40	ACAB	
N[C@H]1[C@H]2CC[C@H]1[C@H](O)C2	256415707	FSWMYDDUPQVNGA-YTLHQDLWSA-N	127.187	0.105	0	40	ACAB	
OC[C@H]1COCCC1(F)F	259969235	RPYITCVHPBTYDE-YFKPBYRVSA-N	152.140	0.651	0	40	ACAB	
O=c1cccnn1Cc1ccncc1	585384319	NWBPVFHSIPOSNV-UHFFFAOYSA-N	187.202	0.687	0	40	ACAB	
F[C@@H]1CO[C@@]2(CCCNC2)C1	710681144	CZKSNVGRYAVOQY-YUMQZZPRSA-N	159.204	0.867	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2C[C@H]1C[C@H]2CO	1857794556	ZZHOMVRXDCSTCU-XGEHTFHBSA-N	184.235	0.814	0	40	ACAB	
CNC(=O)OCc1nccn1C	337587	NQQKLDSCGJOCEF-UHFFFAOYSA-N	169.184	0.276	0	40	ACAB	
C[C@@H](c1ccnc(N)n1)n1cncn1	1400707	OIQWDFYWJYGUFI-LURJTMIESA-N	190.210	0.260	0	40	ACAB	
O=C1O[C@H](O)c2cc3c(cc21)OCO3	1616189	OMWWLAWOSZODOO-QMMMGPOBSA-N	194.142	0.577	0	40	ACAB	in-vitro
O=C1NC[C@@H]2CCC[C@@H]1C2	1653151	FQGRBOKULBNSIK-RNFRBKRXSA-N	139.198	0.923	0	40	ACAB	
CC(C)(N)CC(C)(C)N	2535662	IYFLSGCPMZKERB-UHFFFAOYSA-N	130.235	0.851	0	40	ACAB	
O=C(S)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O	4952986	IIZLNWRFIFLOOT-UCROKIRRSA-N	198.243	0.966	0	40	ACAB	
CSc1ccc(N)nn1	15021754	ZDISBPCSJYBKFJ-UHFFFAOYSA-N	141.199	0.781	0	40	ACAB	
Cn1ccnc1-c1nccn1C	21991321	KMRPQHUALQQSPI-UHFFFAOYSA-N	162.196	0.821	0	40	ACAB	
C[C@H]1C[C@H](N)CN1C1CC1	23844655	BXEZDTWKLTUSIV-BQBZGAKWSA-N	140.230	0.570	0	40	ACAB	in-vitro
O=C1CC(C(F)(F)F)CC(=O)N1	34572427	SJVZSZLUUIIINC-UHFFFAOYSA-N	181.113	0.602	0	40	ACAB	
CNC(=O)[C@@H]1Cc2ccccc2CN1	34933811	FPGCNHBNSLPKMJ-JTQLQIEISA-N	190.246	0.447	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2N	35874484	MVDURHAWUZLLLY-BIIVOSGPSA-N	198.266	0.953	0	40	ACAB	
C[C@@H]1CC[C@H](O)CO1	39260215	IVUMRULTPACMCY-RITPCOANSA-N	116.160	0.546	0	40	ACAB	
COC(=O)C1C[C@@H]2CNC[C@H]2C1	43200225	FHIJCASAUMRSAS-HTQZYQBOSA-N	169.224	0.405	0	40	ACAB	
CC[C@H](C)[C@H](C)S(N)(=O)=O	50350583	HDAFKWZTMKJDTA-WDSKDSINSA-N	165.258	0.710	0	40	ACAB	in-vitro
COC[C@H](C)NCc1cncnc1	54766878	IQVUJTOQHBHRDL-QMMMGPOBSA-N	181.239	0.601	0	40	ACAB	
COC(=O)[C@@H](N)Cc1cccc(F)c1	69553360	BZIPAMJMCZCLFS-VIFPVBQESA-N	197.209	0.869	0	40	ACAB	
c1[nH]nc2c1CCOC2	70461052	LHNAZHNZJIZRCV-UHFFFAOYSA-N	124.143	0.482	0	40	ACAB	
O=C(O)c1cn(-c2ccncc2)cn1	70996442	YUQUHLGASAIJLK-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	
COCc1cc(CO)nn1C	72226159	OYTNERSCJWTAAJ-UHFFFAOYSA-N	156.185	0.059	0	40	ACAB	
CC[C@H]1CN2CCC[C@H]2CN1	72233220	VJSUDAXXXXTREH-IUCAKERBSA-N	154.257	0.833	0	40	ACAB	in-vitro
COC[C@H](O)COC(C)(C)C	72266789	KCCPBJDUXBCOSN-ZETCQYMHSA-N	162.229	0.809	0	40	ACAB	in-man
OCCN1CCC[C@@H](c2cc[nH]n2)C1	72381317	FBYOLNMMGCRLEJ-SECBINFHSA-N	195.266	0.581	0	40	ACAB	
O=C(O)[C@@H]1CCCC12OCCO2	78014977	RMNUHMJLVUBJPN-LURJTMIESA-N	172.180	0.614	0	40	ACAB	in-vitro
NCC(=O)NCC(=O)c1cccs1	79436164	RLKLWUVKTPYQRT-UHFFFAOYSA-N	198.247	0.006	0	40	ACAB	
CN1CC[C@H](CCCN)C1	82839186	RLIPJKXTTARVGJ-QMMMGPOBSA-N	142.246	0.677	0	40	ACAB	
NCc1nccn2ccnc12	84253086	IUNJSVZHXCHQSG-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
C[C@@H]1C[C@H]1CCN	84253931	WSRSPJKCIMNPIK-PHDIDXHHSA-N	99.177	0.991	0	40	ACAB	
Cc1c([C@@H]2C[C@@H]2N)cnn1C	86552748	IHWXVESOTKBSJR-XPUUQOCRSA-N	151.213	0.543	0	40	ACAB	
Cc1cc(C)nc(NC(=O)CN)c1	89224899	SYYYIEKDESZGBV-UHFFFAOYSA-N	179.223	0.596	0	40	ACAB	
COC(=O)c1ccn2ccnc2n1	89229082	SWXLYVRMAFZYTP-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	in-vitro
CN1CCC[C@H](OC2CCNCC2)C1	95097315	ZVGFNLJZYIDKRL-NSHDSACASA-N	198.310	0.849	0	40	ACAB	
OCC[C@H]1CC12CCNCC2	95740482	VDSGWMPXGBLVDX-QMMMGPOBSA-N	155.241	0.759	0	40	ACAB	in-vitro
OC[C@@H]1C[C@@H]1CN1CCCC1	96509340	WPYBEZMKMDTWEN-BDAKNGLRSA-N	155.241	0.711	0	40	ACAB	
C[C@@H](CN)NCC(F)F	98095544	QXSDJTBLPQRTNC-BYPYZUCNSA-N	138.161	0.188	0	40	ACAB	in-vitro
OCC12CCC(CC1)NC2	104623929	ARMQTIUPLXHQDA-UHFFFAOYSA-N	141.214	0.511	0	40	ACAB	
O=C1C2[C@H]3C4C5C6C4[C@H]3C1[C@@H]6[C@@H]52	104949971	ZNUXRCNANKUIEX-IPDGWNRNSA-N	158.200	0.799	0	40	ACAB	
Brc1nc2ncccn2n1	107142040	QPEFLTYNPXRWKV-UHFFFAOYSA-N	199.011	0.887	0	40	ACAB	in-vitro
C[C@@H]1Cc2nc(C(=O)O)sc2CN1	142747837	WPEXYCAQKTUYEW-SCSAIBSYSA-N	198.247	0.876	0	40	ACAB	
C[C@]12CCC(=O)[C@H](C1)C(=O)N2	225796405	OHLJRKVSDZPKAZ-XNCJUZBTSA-N	153.181	0.244	0	40	ACAB	
Nc1cnn2c1OC[C@H](F)C2	256053356	RCSHYMXSOMIMHC-SCSAIBSYSA-N	157.148	0.196	0	40	ACAB	
OC[C@@H]1CC[C@@H]1F	257866664	XCAGMHUWUXSOLM-WHFBIAKZSA-N	104.124	0.727	0	40	ACAB	
C[Si]1(C)CC[C@](N)(C(=O)O)C1	584905810	CUONRKBHNMZWAN-SSDOTTSWSA-N	173.288	0.881	0	40	ACAB	
CCOC(=O)[C@]1(C(=O)O)C[C@@H](F)C1	606301365	MHRHICMDLGBRRC-AIDJGGAASA-N	190.170	0.752	0	40	ACAB	
Cc1cc(C)n(C(N)=O)n1	159537	AKRDSDDYNMVKCX-UHFFFAOYSA-N	139.158	0.427	0	40	ACAB	in-vitro
NC(=O)CN1C(=O)Cc2ccccc21	369141	VNMTZLQZNOJMHW-UHFFFAOYSA-N	190.202	0.061	0	40	ACAB	
CSCCC(N)=O	1632616	UJCYEHJOKQZZHG-UHFFFAOYSA-N	119.189	0.225	0	40	ACAB	
CCNCc1nonc1C	2534282	QTZTVDCSGDDPEE-UHFFFAOYSA-N	141.174	0.488	0	40	ACAB	
C=CC(=O)OCCF	2584299	DUCAVBJYSSNCJG-UHFFFAOYSA-N	118.107	0.685	0	40	ACAB	
C[C@]12CCCC[C@H]1[C@H](C(N)=O)C(=O)O2	4990963	QMEOPURJUMOBSX-PJKMHFRUSA-N	197.234	0.594	0	40	ACAB	
C[C@]1(O)C=C[C@H]2CC[C@@H]1[C@@H]2O	5812315	MBCSIIFDOIVMMX-BGZDPUMWSA-N	154.209	0.694	0	40	ACAB	
Cc1cn([C@@H]2CCCO2)c(=O)nc1N	17419791	GUSZQTIIJIPCLX-ZETCQYMHSA-N	195.222	0.443	0	40	ACAB	
Cn1cnnc1[C@H]1CCCN1	19686298	XDUNSNMMXUKPIN-ZCFIWIBFSA-N	152.201	0.240	0	40	ACAB	in-vitro
CCNCCN(C)CC	23352663	KEUXZGFIRAKFAG-UHFFFAOYSA-N	130.235	0.548	0	40	ACAB	
CCn1cccc(O)c1=O	29467820	PFMJLYROOSGHMN-UHFFFAOYSA-N	139.154	0.574	0	40	ACAB	
CC(=O)N[C@](C)(C(=O)O)C1CC1	34977422	VWQKLKHJGPCATE-QMMMGPOBSA-N	171.196	0.376	0	40	ACAB	biogenic,in-vitro
OCCCNCC(F)(F)F	35116805	ABNOVCYQWFZTPI-UHFFFAOYSA-N	157.135	0.521	0	40	ACAB	in-vitro
O=C(O)CNCc1ccsc1	36723229	NYJPCMJQMRPDTI-UHFFFAOYSA-N	171.221	0.922	0	40	ACAB	
NS(=O)(=O)[C@H]1C[C@@H]2CC[C@H]1C2	39053931	JACBAHDRSTWZNH-VQVTYTSYSA-N	175.253	0.464	0	40	ACAB	
O=C1[C@H]2CC[C@@H]1CC(O)C2	39429644	RFMMNOLMTJLPQJ-MEKDEQNOSA-N	140.182	0.736	0	40	ACAB	
CC(C)[C@H](N)[C@H](N)C(F)(F)F	47845196	MLZFTSAIBWLDIQ-WHFBIAKZSA-N	170.178	0.859	0	40	ACAB	
COC[C@]1(C)C[C@@H]1C(=O)O	53199848	YELWCRMHWBRNHR-VDTYLAMSSA-N	144.170	0.744	0	40	ACAB	
COC(=O)c1ccc(CN)cn1	58041637	JNHVMTSSEFMSCD-UHFFFAOYSA-N	166.180	0.327	0	40	ACAB	
Cn1c(NN)nc2ccsc2c1=O	58824431	AGRQIONVWFEZQN-UHFFFAOYSA-N	196.235	0.281	0	40	ACAB	
O=C(O)[C@@H]1Cc2cccc(O)c2O1	70453263	MOURMQDVOIWGOG-ZETCQYMHSA-N	180.159	0.780	0	40	ACAB	
Nc1nc2cc(F)ccc2n1CCO	75947293	VIJOVZTYDCSLLG-UHFFFAOYSA-N	195.197	0.750	0	40	ACAB	
COCC(C)COC	78446307	HOQQNQIKEFTTKA-UHFFFAOYSA-N	118.176	0.915	0	40	ACAB	
CC(=O)N1CCC[C@@H]1COCCO	79390553	NPCHZHHFDCJGJD-SECBINFHSA-N	187.239	0.006	0	40	ACAB	
CS[C@H]1CNC[C@H]1N(C)C	82164077	GZXRMSQJHZBCEH-RQJHMYQMSA-N	160.286	0.251	0	40	ACAB	in-vitro
COC(=O)N1CCC([C@H](C)N)CC1	82474880	JLMHKIQMIXYZQD-ZETCQYMHSA-N	186.255	0.812	0	40	ACAB	in-vitro
CCOc1cc(C(=O)O)cnn1	95096636	RGICTNPNDLDTHY-UHFFFAOYSA-N	168.152	0.574	0	40	ACAB	
CCn1cc([C@H]2C[C@H]2N)cn1	96509249	UPRHBEBDTSXHGQ-HTQZYQBOSA-N	151.213	0.718	0	40	ACAB	
CC(C)Cn1nccc(N)c1=O	96517607	KMKWUFDZGLJCFR-UHFFFAOYSA-N	167.212	0.482	0	40	ACAB	
CN(C)C(=O)CN[C@@H]1C[C@H]2CC[C@H]1C2	101617104	XQBHQUJHAHPGCX-LPEHRKFASA-N	196.294	0.853	0	40	ACAB	
Nc1nc(Cl)cnc1O	117183581	FHDYLAMSIRNDDL-UHFFFAOYSA-N	145.549	0.418	0	40	ACAB	
C[C@@H](CN)[C@]1(O)CCN2CC[C@H]1C2	252955356	JQUQKACDPAHWFB-LPEHRKFASA-N	184.283	0.038	0	40	ACAB	
COC(=O)[C@H]1COCC(F)(F)C1	953033823	SEDIBLZBGFZAOT-RXMQYKEDSA-N	180.150	0.831	0	40	ACAB	
CCC[C@@]1(C)NC(=O)NC1=O	1602526	PKNHTHSRIYDDOC-SSDOTTSWSA-N	156.185	0.385	0	40	ACAB	in-vitro
CCOP(=O)(NC(N)=O)OCC	3046242	NCNBKABXQGFOOF-UHFFFAOYSA-N	196.143	0.836	0	40	ACAB	
N[C@H](C(=O)O)C1=CCCC1	3590918	IBKAAQVFRPAZHK-LURJTMIESA-N	141.170	0.509	0	40	ACAB	
CN1CCC(NC[C@H]2CCCO2)CC1	3683633	ZDXPPVJOETXBJZ-LLVKDONJSA-N	198.310	0.849	0	40	ACAB	in-vitro
N[C@H]1CC=CC[C@H]1CO	4262161	SZLMSKCXLLFJEI-BQBZGAKWSA-N	127.187	0.272	0	40	ACAB	in-vitro
CN1C(=O)CC[C@@H]1CC(=O)O	5967242	QSTXMZUAMCBUQU-RXMQYKEDSA-N	157.169	0.082	0	40	ACAB	in-vitro
CCOC(=O)c1noc(C)c1C(=O)O	15809926	KQCMLIBZCQFXJY-UHFFFAOYSA-N	199.162	0.858	0	40	ACAB	
NCCNCc1ccccn1	19732676	JAOSYYPULNBONK-UHFFFAOYSA-N	151.213	0.130	0	40	ACAB	in-vitro
CC(C)(C)C(=O)CN1CCNCC1	20282632	JLBKUCZVQDCILY-UHFFFAOYSA-N	184.283	0.507	0	40	ACAB	
C[C@@H]1CCc2n[nH]c(=O)cc2C1	20849586	NMCBPNYPCRRSQT-ZCFIWIBFSA-N	164.208	0.895	0	40	ACAB	
COc1cc(C)c(OC)nn1	26506915	FODLXNPPUWRDEJ-UHFFFAOYSA-N	154.169	0.802	0	40	ACAB	in-vitro
Nc1cccc(CC(=O)O)n1	28236028	IPZVFUNJVYGZIN-UHFFFAOYSA-N	152.153	0.291	0	40	ACAB	in-vitro
N[C@@H]1CC[C@H](C(F)(F)F)NC1=O	32628956	VJRHPNDTTZGATG-QWWZWVQMSA-N	182.145	0.155	0	40	ACAB	
O=C1CC[C@H](C(=O)NC2CCCC2)N1	33028072	RHGSWXUBQFQJFK-MRVPVSSYSA-N	196.250	0.324	0	40	ACAB	
CC1(C)OC[C@H]2CCC(=O)N21	34141352	YTXXRLXVAZGQAL-ZCFIWIBFSA-N	155.197	0.744	0	40	ACAB	
COc1cccc([C@@H](N)CO)c1OC	38124686	GMSUFURUEUIACW-QMMMGPOBSA-N	197.234	0.696	0	40	ACAB	
O=Cc1scnc1C(=O)O	39134585	SAVHOXXHGACDMJ-UHFFFAOYSA-N	157.150	0.654	0	40	ACAB	
COC(=O)[C@@H](N)Cc1ccoc1	44327093	CMACEADSSAVSRW-ZETCQYMHSA-N	169.180	0.322	0	40	ACAB	
Cc1nnc(-c2cnccn2)o1	44550483	KNSCPCKSSGLAQR-UHFFFAOYSA-N	162.152	0.835	0	40	ACAB	
CCc1nc(CN2CC[C@@H](N)C2)no1	50244003	SNSGAUCKDXPUGZ-SSDOTTSWSA-N	196.254	0.165	0	40	ACAB	
CN[C@@H]1CCC[C@H]1S(C)(=O)=O	54930198	YVKMTUPGLFXONW-RNFRBKRXSA-N	177.269	0.172	0	40	ACAB	in-vitro
C[C@H](NC(=O)OC(C)(C)C)C(=N)N	58681112	SBWMAYUOZBBXIS-YFKPBYRVSA-N	187.243	0.836	0	40	ACAB	
CC1=C[C@H]2C(=O)NC=N[C@@H]2S1	66323390	YTFKDBYDGNHOSM-CAHLUQPWSA-N	168.221	0.737	0	40	ACAB	
OCc1cn(C2CCOCC2)nn1	68958220	ACUPLBDBDPBPBJ-UHFFFAOYSA-N	183.211	0.122	0	40	ACAB	
COCCn1nc(C)cc1C(=O)O	71499480	GXQNAWRYMFDOME-UHFFFAOYSA-N	184.195	0.536	0	40	ACAB	
c1cnnc(C[C@@H]2CNCCOC2)c1	72344487	MOZHXMDYNRXULO-SECBINFHSA-N	193.250	0.255	0	40	ACAB	
CCC[C@H](N)[C@@]1(O)CCSC1	74308457	AYNXSNMVJIJZBT-JGVFFNPUSA-N	175.297	0.982	0	40	ACAB	
Cn1cnc2c1CCC[C@H]2C(=O)O	82396705	CYOAEOJIKUAISK-ZCFIWIBFSA-N	180.207	0.925	0	40	ACAB	
NS(=O)(=O)[C@H]1CC=CCC1	84136482	RFLIVPBDPCREEB-LURJTMIESA-N	161.226	0.384	0	40	ACAB	in-vitro
COC1(OC)CCC(N)CC1	84427352	UVOIDFYDDSPPAL-UHFFFAOYSA-N	159.229	0.877	0	40	ACAB	
C[C@H]1C[C@H](C)N1	88189673	YPIDADKMTAZBST-WHFBIAKZSA-N	85.150	0.757	0	40	ACAB	in-vitro
Cc1nc(F)ccc1S(C)(=O)=O	90411209	IPAGEVKSCYHZQF-UHFFFAOYSA-N	189.211	0.933	0	40	ACAB	
COc1ccc2c(c1)CCNC[C@@H]2O	95092872	CJQZSNACIZWXEQ-NSHDSACASA-N	193.246	0.874	0	40	ACAB	
COc1ccc(N2C[C@H](N)C2=O)cc1	95348394	VAPILKCZGUCBSA-VIFPVBQESA-N	192.218	0.369	0	40	ACAB	in-vitro
ClN1CC1	95793243	VJVCZFNMCHLMKC-UHFFFAOYSA-N	77.514	0.456	0	40	ACAB	
NC[C@H]1C[C@H]1CN1CCCC1	96509393	WKIPKBQNVDZFRB-BDAKNGLRSA-N	154.257	0.677	0	40	ACAB	
O=C1[C@H]2CC3C[C@H]1CN(C3)C2	100006859	XGZKYPXTXBKQTM-YUMQZZPRSA-N	151.209	0.527	0	40	ACAB	in-vitro
NC1C[C@H]2CC[C@H](C1)N2	100053762	ZERCTXGMBRAWQP-RNFRBKRXSA-N	126.203	0.228	0	40	ACAB	
N[C@H]1C[C@@H]2CC[C@H](C1)N2	104597236	ZERCTXGMBRAWQP-POBXSPIYSA-N	126.203	0.228	0	40	ACAB	
Cc1nnc2n1CC[C@@H]2C(=O)O	107121103	MKFGJRWRZDCEHR-YFKPBYRVSA-N	167.168	0.158	0	40	ACAB	
CN(C)[C@@H]1CCNC[C@@H]1F	107272492	ZEHOSWZYOYLIAL-NKWVEPMBSA-N	146.209	0.248	0	40	ACAB	
COCCOc1cc(C(N)=O)ccn1	253471411	CNOYCTJIOFKMNM-UHFFFAOYSA-N	196.206	0.206	0	40	ACAB	
CN1CCN[C@@H](C2CCOCC2)C1	259100979	FATCJPPFSUPCOH-SNVBAGLBSA-N	184.283	0.317	0	40	ACAB	
CCn1nnc2c1[C@@H](COC)CNC2	306138445	RXQZWNFGMWBDNX-SSDOTTSWSA-N	196.254	0.131	0	40	ACAB	
Cc1c(C)[n+]([O-])c2ccccc2[n+]1[O-]	1583756	SRDQSYZOPRMHHM-UHFFFAOYSA-N	190.202	0.723	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]1OC(C)=O	1709891	UWYCEOHZDOYNHX-BQBZGAKWSA-N	172.180	0.501	0	40	ACAB	in-vitro
O=C(CO)c1ccncc1	2524970	GVONKSJMCMQBFG-UHFFFAOYSA-N	137.138	0.257	0	40	ACAB	
Cc1cc(C)c(CN)c(N)n1	11919510	YIBATIFWEVKVHL-UHFFFAOYSA-N	151.213	0.739	0	40	ACAB	
Cc1nn(CCO)cc1CCCN	32628185	RALVMEYUDHQHRZ-UHFFFAOYSA-N	183.255	0.075	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]1CC(=O)O	34537758	FPGQQCQCZAQBBJ-CRCLSJGQSA-N	158.153	0.270	0	40	ACAB	
O=C(O)Cc1ncccc1F	35569914	KVVLGFFPZLHRJE-UHFFFAOYSA-N	155.128	0.848	0	40	ACAB	in-vitro
CCO[C@H]1COCC[C@H]1N	36305628	BRHMISIZVJYWHH-RQJHMYQMSA-N	145.202	0.139	0	40	ACAB	
CC[C@H]1CNC[C@H](C)O1	36673145	JEIHFHDCQHZFAO-BQBZGAKWSA-N	129.203	0.773	0	40	ACAB	in-vitro
COC(=O)[C@H](C)NC1CC1	37459478	HAOGZMWLQGAHRX-YFKPBYRVSA-N	143.186	0.300	0	40	ACAB	in-vitro
CC(=O)OCC[C@](C)(O)CC(=O)O	39381350	MMMYBWLMQCLUDE-QMMMGPOBSA-N	190.195	0.165	0	40	ACAB	
CC(C)NCC1CCNCC1	40398194	LMXYUHJYPZVRHD-UHFFFAOYSA-N	156.273	0.984	0	40	ACAB	
OCCCNc1cc(Cl)ncn1	42783955	BPRRZBMGLPMTHH-UHFFFAOYSA-N	187.630	0.924	0	40	ACAB	
CCCCC(=O)N1CCN[C@H](C)C1	62567011	BAZLEIBBJFLUKK-SECBINFHSA-N	184.283	0.997	0	40	ACAB	
CN(C)C1([C@H](CN)CO)CCCC1	72210385	GCLFZCXQOKVMLX-SECBINFHSA-N	186.299	0.428	0	40	ACAB	
Cc1[nH]ccc1S(C)(=O)=O	75483801	FKBKTMPPWWCGMC-UHFFFAOYSA-N	159.210	0.727	0	40	ACAB	
CN1CC[C@@H](COCC(=O)O)C1	83318331	HUQIWINFUYRJEN-SSDOTTSWSA-N	173.212	0.039	0	40	ACAB	
CCO[C@@H]1C[C@H](N)[C@@]12CCCO2	95348387	VXTSEPDCQOGHJA-YIZRAAEISA-N	171.240	0.672	0	40	ACAB	in-vitro
O=C1OCC[C@@]12CCCN2	95883984	QCNFPWDMQHAJKE-ZETCQYMHSA-N	141.170	0.056	0	40	ACAB	in-vitro
Cn1cccc1-c1nc(CN)no1	96511459	PWZILDSXCCGBOX-UHFFFAOYSA-N	178.195	0.534	0	40	ACAB	
CN(CCO)c1nc(N)cs1	103694429	BETFDWMMNHAROO-UHFFFAOYSA-N	173.241	0.154	0	40	ACAB	
CSc1ncc([C@@H](C)N)nn1	104455160	BIIKXTFPKXCXJX-SCSAIBSYSA-N	170.241	0.613	0	40	ACAB	
O=C(O)CN1CC(F)(F)C1	148976269	FAVTXFFJYIRTRM-UHFFFAOYSA-N	151.112	0.022	0	40	ACAB	
C#C[C@H]1CCO1	163854737	ADMZVQKLKIHRLR-YFKPBYRVSA-N	82.102	0.409	0	40	ACAB	
CN1CCC(F)(F)[C@@H](N)C1	214911065	OKYUILZOSYJWOX-YFKPBYRVSA-N	150.172	0.285	0	40	ACAB	
CCC[C@@H]1C[C@H](O)[C@@H](C)N1	217870113	QNAXHLUKZMFBNY-PRJMDXOYSA-N	143.230	0.898	0	40	ACAB	
CC1=NN=C(N)SC1	218892517	XIKUXVBMIYORLR-UHFFFAOYSA-N	129.188	0.424	0	40	ACAB	
N[C@H]1CCO[C@H]1C(F)(F)F	225764127	JBCNYUBHBUVKSI-IUYQGCFVSA-N	155.119	0.665	0	40	ACAB	
CC1CCN([C@@H]2COC[C@@H]2O)CC1	238210173	RCCKEXCZNAREFD-ZJUUUORDSA-N	185.267	0.478	0	40	ACAB	
CCN1C(=O)C[C@H]2C[C@@H](C(=O)O)[C@H]1C2	242649090	RUELAWMLBYTRLJ-XLPZGREQSA-N	197.234	0.718	0	40	ACAB	
COCc1cn(C)nc1OC	256050660	GAUHRPSSXASTIF-UHFFFAOYSA-N	156.185	0.575	0	40	ACAB	
C[C@]1(O)CC[C@@H](CN)CC1	1690143478	WNFUDTLBVDTIPE-OCAPTIKFSA-N	143.230	0.886	0	40	ACAB	
Cc1n[nH]c(=O)c2c(N)cccc12	3632458	SHTYMTTVPPPKDI-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
C1CCN=C(Nc2nn[nH]n2)CC1	4211270	UHUHFYCRHYLQCN-UHFFFAOYSA-N	180.215	0.584	0	40	ACAB	
CN(C)c1ncnc2cn[nH]c12	4353717	BGQLYYLRGWQRFI-UHFFFAOYSA-N	163.184	0.419	0	40	ACAB	
O=C(O)[C@@H]1CCN1C1CC1	6185551	QDRPFOSMXOKQSS-LURJTMIESA-N	141.170	0.308	0	40	ACAB	
CCN(C(=O)CN)c1ccccc1	11956838	HCPRSLRMSXZZEM-UHFFFAOYSA-N	178.235	0.998	0	40	ACAB	
FC(F)(F)[C@@H]1CCN1	20380768	LIIQGGQFRCUFCZ-VKHMYHEASA-N	125.093	0.911	0	40	ACAB	in-vitro
COCCn1cc(C(=O)O)ccc1=O	20556968	RUGPECRKGZFPPY-UHFFFAOYSA-N	197.190	0.193	0	40	ACAB	in-vitro
CC(=O)N/C(C)=C(/C)OC(C)=O	32098867	FTNVVYBSJAYCDF-WAYWQWQTSA-N	171.196	0.937	0	40	ACAB	
Cc1ccc(C)[n+]([O-])c1	32132951	KFEWUCOFCOAYQZ-UHFFFAOYSA-N	123.155	0.937	0	40	ACAB	
C[C@@H]1CCCN(C(=O)/C=C\C(=O)O)C1	32626681	MUGVIRKRXMKLES-PULIVWKDSA-N	197.234	0.886	0	40	ACAB	
COC(=O)c1ccc(C=O)c(O)c1	34287889	OMCTZIDLDSYPOA-UHFFFAOYSA-N	180.159	0.991	0	40	ACAB	in-vitro
N[C@H]1CCCn2ncnc21	34451070	NWSSXLAQFDGEDT-YFKPBYRVSA-N	138.174	0.072	0	40	ACAB	in-vitro
Cn1cnc(Cl)c1C=O	34548510	HWAOPALZMNNJPK-UHFFFAOYSA-N	144.561	0.886	0	40	ACAB	
O=C(NC1CCOCC1)[C@@H]1CCCN1	36319687	AXTYQJRUFOXENR-VIFPVBQESA-N	198.266	0.034	0	40	ACAB	
NC(=O)c1ccc(-n2ccnc2)nc1	37390061	WXKWUBZTWRYMTO-UHFFFAOYSA-N	188.190	0.366	0	40	ACAB	
Cc1ccccc1[C@@](C)(N)C(N)=O	37460105	NLVBHPDLCNJNAF-SNVBAGLBSA-N	178.235	0.654	0	40	ACAB	
COC(CNC1=NCCC1)OC	40163952	ZCLHUMHWSLEDIO-UHFFFAOYSA-N	172.228	0.387	0	40	ACAB	in-vitro
CC(C)C(=O)OC[C@@H]1CCNC1	42769061	XMZGLUWOCRDGAP-MRVPVSSYSA-N	171.240	0.795	0	40	ACAB	
CCNC(=O)[C@H](C)NC(=O)C1CCC1	48314144	GKJADKBRYRKHIN-ZETCQYMHSA-N	198.266	0.427	0	40	ACAB	
COCc1ncc(N)cn1	49672142	TVEDAWOKIXFICD-UHFFFAOYSA-N	139.158	0.205	0	40	ACAB	
N[C@]1(C(=O)O)C[C@@H]1c1ccco1	62713273	YCPRVMISNDOCQH-SVGQVSJJSA-N	167.164	0.549	0	40	ACAB	
COC[C@@H]1CNC[C@H](C)O1	68890843	YJYOZGVMEGKXIU-BQBZGAKWSA-N	145.202	0.010	0	40	ACAB	in-vitro
c1ncn(-c2nncs2)n1	69969321	PSTCVYKYOAOSGY-UHFFFAOYSA-N	153.170	0.119	0	40	ACAB	
C[C@H](N)[C@H]1CCOC1	71372660	JCIAQQOICXUMNX-WDSKDSINSA-N	115.176	0.370	0	40	ACAB	in-vitro
COCC1CN(C)CCN(C)C1	72374458	QSYDXLRKHVGVQK-UHFFFAOYSA-N	172.272	0.126	0	40	ACAB	
CC(C)C[C@@H](N)CCO	82411029	ISULOSAJSWGBQR-ZETCQYMHSA-N	131.219	0.742	0	40	ACAB	
CCOC1(CN)CCC1	85091305	WAEMASLZRMORRW-UHFFFAOYSA-N	129.203	0.904	0	40	ACAB	
CCOCC1(C(=O)O)CC1	85390271	BBVNMYSZPDEOBN-UHFFFAOYSA-N	144.170	0.888	0	40	ACAB	in-vitro
OC[C@@H]1[C@H]2CCCO[C@@H]12	85397187	HPEMQBFOENIWMH-FSDSQADBSA-N	128.171	0.404	0	40	ACAB	
Cc1cc2c(=O)[nH]ccn2n1	95883398	NAKXMKJPCVPIOB-UHFFFAOYSA-N	149.153	0.331	0	40	ACAB	in-vitro
CN1CC[C@]2(C[C@H](N)CCO2)C1	96510436	YVTDTOSDNSQTIP-BDAKNGLRSA-N	170.256	0.198	0	40	ACAB	
NC[C@@]1(F)CCCOC1	108280560	DDQFVARZSJYHKS-LURJTMIESA-N	133.166	0.464	0	40	ACAB	
CC1(C)OC(C)(C)C1O	238169124	IYQQTOVQSMJYPR-UHFFFAOYSA-N	130.187	0.935	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1[C@@H]2O	256052498	NNXNOKXRKIHVNX-DBRKOABJSA-N	156.181	0.478	0	40	ACAB	
CCn1ncc(CNCCO)c1F	256052716	OJOHYKGQJPUAKT-UHFFFAOYSA-N	187.218	0.124	0	40	ACAB	
c1nnc(N2C[C@H]3C[C@H]2CO3)s1	575607546	PZUKQDRYEUINAD-NTSWFWBYSA-N	183.236	0.516	0	40	ACAB	
Cc1cc(N(C)[C@@H]2CC[C@H]2O)ncn1	585297836	LBMZHNLOPLMAKO-RKDXNWHRSA-N	193.250	0.745	0	40	ACAB	
CCn1nnnc1-c1ccncc1N	685938647	XYDLZISEWPFCKM-UHFFFAOYSA-N	190.210	0.337	0	40	ACAB	
NNc1ccn2cncc2c1	1776011314	HZBRILOEDCAEIR-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
Cc1c[n+]([O-])n(-c2ccccc2)n1	1581755	RHDDSMYWBSVLBS-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
N[C@@H](C(=O)O)c1ccccc1C(=O)O	1605239	CDCVEEXKOMDRGS-SSDOTTSWSA-N	195.174	0.469	0	40	ACAB	
Nc1nnc2ccc(Cl)cc2[n+]1[O-]	1613451	RMSPNCFFXZAZGI-UHFFFAOYSA-N	196.597	0.499	0	40	ACAB	
O=C1C[C@H]2C[C@@H]1CCC2=O	1674642	IYXWSYFRYKEOTB-NTSWFWBYSA-N	138.166	0.945	0	40	ACAB	
CN(C)CC(C)(C)C(=O)O	1726979	SWFRUSQUOVBPRQ-UHFFFAOYSA-N	145.202	0.659	0	40	ACAB	
Nc1cc(CC(=O)O)ccc1O	4051765	AOZKIUFHHMUPGU-UHFFFAOYSA-N	167.164	0.602	0	40	ACAB	in-vitro
CC(C)(CN)CC(=O)O	4764394	BDEGNHSSXDSZRQ-UHFFFAOYSA-N	131.175	0.446	0	40	ACAB	
CN1C[C@@H]2CC[C@H](CC1=O)N2C	4973107	HNDXTHOYSWHZEI-SFYZADRCSA-N	168.240	0.311	0	40	ACAB	
NC1CCN(CC2CC2)CC1	11729457	SIKNYOSYSBEMJG-UHFFFAOYSA-N	154.257	0.820	0	40	ACAB	in-vitro
Nc1ccn(C(F)F)n1	12397775	HEUVPMSAIGHNCH-UHFFFAOYSA-N	133.101	0.860	0	40	ACAB	
Cc1nc(C2CC2)[nH]c(=O)c1C(=O)O	12732091	GTRLMSIMTPUBTF-UHFFFAOYSA-N	194.190	0.654	0	40	ACAB	
CCOC(=O)c1ccc(C)[nH]c1=O	14982933	PQCSOHWXRCPXRQ-UHFFFAOYSA-N	181.191	0.860	0	40	ACAB	
CCSCN1CCN(C)CC1	19368957	KMHSUUSTCDGUSS-UHFFFAOYSA-N	174.313	0.944	0	40	ACAB	
CCN(CC)C(=O)CNC1CC1	19397773	AGDZTFQFLIJUKT-UHFFFAOYSA-N	170.256	0.607	0	40	ACAB	
CC1CCN(C(=O)[C@@H](C)N)CC1	19519623	HWWVYDNMIAEGFM-MRVPVSSYSA-N	170.256	0.592	0	40	ACAB	
CN(CCO)c1ccncc1N	19763676	SERRUTJHQPMHBQ-UHFFFAOYSA-N	167.212	0.092	0	40	ACAB	
CC(C)[C@H](C)NCC(=O)N(C)C	20309708	JKLNBYATHUCZGY-QMMMGPOBSA-N	172.272	0.709	0	40	ACAB	
CSc1nc2nc(C)nc(N)n2n1	22126619	IYJNDTUGGKACKK-UHFFFAOYSA-N	196.239	0.132	0	40	ACAB	
COC(=O)C1(NC(C)=O)CCCCC1	32900749	NMDKDOKTJHMXJD-UHFFFAOYSA-N	199.250	0.998	0	40	ACAB	
NC1CC2CC(N)CC2C1	34496329	OUHWMCOQNXSALJ-UHFFFAOYSA-N	140.230	0.461	0	40	ACAB	
C=CC(=O)NCCCn1ccnc1	36334324	BSQYFPNINMNIGM-UHFFFAOYSA-N	179.223	0.575	0	40	ACAB	
Nc1cc2[nH]cnc2cc1C(=O)O	45820972	ARUKNYKTXCZOHF-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
CS(=O)(=O)C1(CN)CCCCC1	52788896	ZGVVNNZLNGFEIY-UHFFFAOYSA-N	191.296	0.693	0	40	ACAB	
O=C(O)C1=CCC1	62715001	CXUKMALSQXRODE-UHFFFAOYSA-N	98.101	0.791	0	40	ACAB	
CC(C)OC(=O)c1cnn(C)c1	70286898	ATOKELPBPLJSES-UHFFFAOYSA-N	168.196	0.985	0	40	ACAB	
CN1CCC([C@H]2CCNC2)CC1	70627646	SCIGNRJWFLJIEM-JTQLQIEISA-N	168.284	0.938	0	40	ACAB	
CCn1cc([C@@H](C)OCCN)cn1	72219923	ZHXIGQGTCCGSFG-MRVPVSSYSA-N	183.255	0.939	0	40	ACAB	
NS(=O)(=O)c1ccc(C=O)s1	75119488	YIWSNLGWHOCGMY-UHFFFAOYSA-N	191.233	0.208	0	40	ACAB	
O=C(O)COCc1cccnc1	77262232	ZDVKIFPPXUCCEW-UHFFFAOYSA-N	167.164	0.683	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCCC12OCCO2	78014975	RMNUHMJLVUBJPN-ZCFIWIBFSA-N	172.180	0.614	0	40	ACAB	in-vitro
CCN(CCN)C1CCN(C)CC1	79406199	OPPYLZREKOPIEO-UHFFFAOYSA-N	185.315	0.361	0	40	ACAB	
COCCN1CCC[C@@H]([C@@H](C)N)C1	82645418	FONBDIUFZYWWLH-NXEZZACHSA-N	186.299	0.692	0	40	ACAB	in-vitro
CN(C)CCC1(C(=O)O)CC1	82846023	TZPYNIASAYRBRK-UHFFFAOYSA-N	157.213	0.803	0	40	ACAB	
NCC1([C@H](O)C2CCC2)CCOCC1	85396337	CDJPDAXAAAUULX-SNVBAGLBSA-N	199.294	0.903	0	40	ACAB	
N[C@@H]1CC[C@@H](F)C1	88611430	YEPOLBBUNYSRBS-RFZPGFLSSA-N	103.140	0.836	0	40	ACAB	in-vitro
CN[C@@H](C(N)=O)c1ccccc1F	95619283	MAWHFOKZGZQPDY-MRVPVSSYSA-N	182.198	0.572	0	40	ACAB	
CC1=C(C(=O)O)Cn2ncnc2N1C	95829674	GYNJQGQQKIBROE-UHFFFAOYSA-N	194.194	0.087	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@@H]2CC[C@@H]1C[C@@H]2O	100243218	VWUFGLKXNWAAIU-JWXFUTCRSA-N	156.181	0.478	0	40	ACAB	
Nc1ccnc2[nH]cc(C(=O)O)c12	214887413	RKJABQZHEFKANH-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
Cn1cnc(-c2cc(N)n(C)n2)c1	236105245	GTFAVJYFSIOGBA-UHFFFAOYSA-N	177.211	0.403	0	40	ACAB	
O=C1[C@H]2[C@H]3[C@@H]4[C@@H]5[C@H]3[C@H]1[C@H]1[C@H]2[C@@H]4[C@@H]51	247778833	ZNUXRCNANKUIEX-KEBBDFBQSA-N	158.200	0.799	0	40	ACAB	
C[C@H]1[C@H]2COC[C@@H]2C[C@@H](N(C)C)[C@H]1O	253590851	GIVAORVDGOGQSN-DAWVFNFOSA-N	199.294	0.580	0	40	ACAB	
O[C@@H]1CC[C@H]1NCC1CC1	307608671	GZDYWHBGPAOHQG-HTQZYQBOSA-N	141.214	0.509	0	40	ACAB	
OC[C@@H]1CNC[C@@H]1c1cccnc1	409421934	ACQIJJZLNBZSAY-VHSXEESVSA-N	178.235	0.377	0	40	ACAB	
CCN[C@H]1COC2(COC2)C1	575496884	BUCMUSJCFKIJAY-SSDOTTSWSA-N	157.213	0.154	0	40	ACAB	
CN(C(=O)C1CCC1)[C@H]1CC[C@H]1O	585298486	WBQKECKFRJJPFA-DTWKUNHWSA-N	183.251	0.768	0	40	ACAB	
CN1CC[C@H](N)CC12CC2	1083803735	ROXFCUUCMUYTKV-ZETCQYMHSA-N	140.230	0.572	0	40	ACAB	
C[C@@]1(C(=O)O)NCCS1	1703741	VSLZHFWGCVPVOO-RXMQYKEDSA-N	147.199	0.124	0	40	ACAB	
CCc1c(Cl)nc(O)[nH]c1=O	2573534	FGJRVKJHXCITAA-UHFFFAOYSA-N	174.587	0.691	0	40	ACAB	in-vitro
COC(=O)/C=C/[C@H]1O[C@@H]1C	4025792	NHKDLPHFEIBSQR-BYVKAKODSA-N	142.154	0.503	0	40	ACAB	biogenic
O=C1OCCC12CC2	13734113	VPDLKQZGTPUSJG-UHFFFAOYSA-N	112.128	0.714	0	40	ACAB	in-vitro
Cn1c(CN)nnc1C1CC1	18585032	KEVIZNABPAWSPB-UHFFFAOYSA-N	152.201	0.151	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c([C@H]2CCCCN2)n1	19686176	ZVXSISDULMOLLM-MRVPVSSYSA-N	193.250	0.893	0	40	ACAB	
O=C(O)[C@@]12CCC[C@@H](CN1)C2	20285575	JMZDITNNFGJZLT-SVRRBLITSA-N	155.197	0.603	0	40	ACAB	
Cc1nccn1-c1ccc(NN)nn1	27705897	SKGCBNQMSDOUPL-UHFFFAOYSA-N	190.210	0.256	0	40	ACAB	
COc1ccc([C@H](N)CO)cc1OC	34622471	JVZVUXBFNRPOAY-MRVPVSSYSA-N	197.234	0.696	0	40	ACAB	
NC[C@H](N)c1ccc(F)c(F)c1	35677063	CBUFUQQEXCJRAX-QMMMGPOBSA-N	172.178	0.923	0	40	ACAB	
CCCOC(=O)c1ccc(=O)[nH]c1	36324942	VVXAJLVPSIIACP-UHFFFAOYSA-N	181.191	0.942	0	40	ACAB	
COc1ccccc1[C@H](N)C(N)=O	37460200	FEEIMMYEPGMJEM-QMMMGPOBSA-N	180.207	0.180	0	40	ACAB	
Cc1n[nH]c(C=O)c1C	38803726	BKMWMGKRGOCCQW-UHFFFAOYSA-N	124.143	0.839	0	40	ACAB	
CC(C)(C)CCN1CCNCC1=O	51666656	LGAQEYICZAQBPA-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	in-vitro
CC(C)N(C)CC(=O)N1CCCC1	58430720	RRBFGYMWQZNHCL-UHFFFAOYSA-N	184.283	0.949	0	40	ACAB	
CN1CCc2cccc(N)c2C1=O	60245946	SCFYXRWBZVOLCS-UHFFFAOYSA-N	176.219	0.897	0	40	ACAB	
Cn1cnnc1[C@@]1(C)CCCNC1	62872710	FYBYZHNDRPODQD-VIFPVBQESA-N	180.255	0.456	0	40	ACAB	
N[C@H]1CCO[C@@]2(CCOC2)C1	69853540	OKTVRYAQXUEGCP-YUMQZZPRSA-N	157.213	0.283	0	40	ACAB	in-vitro
Nc1nc(O)cc([C@@H]2CCCNC2)n1	72343347	HNPNGGJHCPVGNU-ZCFIWIBFSA-N	194.238	0.231	0	40	ACAB	
Cn1ncc(CN)c1CN1CCCC1	82637358	PSLBEEYWNBJWGY-UHFFFAOYSA-N	194.282	0.475	0	40	ACAB	
O=C(O)Cc1ncn2c1COCC2	83274596	MDUXSCFRFAUBGN-UHFFFAOYSA-N	182.179	0.040	0	40	ACAB	
CS(=O)(=O)C[C@@H]1CCCCN1	84303391	PSJCUIAUCFPJGK-ZETCQYMHSA-N	177.269	0.173	0	40	ACAB	
COCCc1c[nH]c(=O)cc1O	96528274	PSSPTWCLEONKGH-UHFFFAOYSA-N	169.180	0.269	0	40	ACAB	
CCOc1nccc(CN)n1	98214038	MJHQGPSFDVIYLY-UHFFFAOYSA-N	153.185	0.334	0	40	ACAB	
C[C@@H]1CNCCC12COC2	107781381	KSCWLVXHQVPAEY-SSDOTTSWSA-N	141.214	0.632	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CC[C@@H]1C(=O)C2	196551100	KXQJZHQSNZGYQM-SHYZEUOFSA-N	168.192	0.775	0	40	ACAB	
CC1(C)C[C@@H](N)C[C@H](O)C1	211953585	VPTMLCZYRTULJD-BQBZGAKWSA-N	143.230	0.885	0	40	ACAB	
COC(=N)C1=NN[C@@H]2C=CC=CN12	218888862	FXVSEMJVMDJEPP-LURJTMIESA-N	178.195	0.238	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]1c1c[nH]cn1	225756132	WCDZMUGDPXWHCG-PHDIDXHHSA-N	166.180	0.686	0	40	ACAB	
OCCc1ccnnc1	225756245	JNGCMPMKOKNRPM-UHFFFAOYSA-N	124.143	0.011	0	40	ACAB	
O=C(O)C1=N[C@H]2N=CN=C(Cl)C2=C1	230469462	XNIDQRZLJHCAFQ-ZCFIWIBFSA-N	197.581	0.457	0	40	ACAB	
CCNC[C@H]1C[C@H]1C(=O)OCC	685937177	LLACIVUBYMFWLU-HTQZYQBOSA-N	171.240	0.795	0	40	ACAB	
CCOC1=N[C@@H](C)[C@@H](C)N1	1585604	SBYJCSPMFRJAJN-OLQVQODUSA-N	142.202	0.759	0	40	ACAB	
CC[C@@H](CN)CCO	1641740	XRMZDFLZTLVQKQ-ZCFIWIBFSA-N	117.192	0.354	0	40	ACAB	in-vitro
NN1C(=O)Cc2ccccc2C1=O	1702760	LBNIVJQTSUZBGG-UHFFFAOYSA-N	176.175	0.085	0	40	ACAB	in-vitro
Cc1cccc(C(N)=O)c1O	3134173	NWULWVPYPIRXAU-UHFFFAOYSA-N	151.165	0.800	0	40	ACAB	world
C[C@@H]1CC(=O)O[C@@H]1C	4758559	PXIPZIPSDBXFQR-RFZPGFLSSA-N	114.144	0.958	0	40	ACAB	
OC[C@@H](O)CNC1CCCCC1	5133642	YDVGXVAWWFKAKA-VIFPVBQESA-N	173.256	0.262	0	40	ACAB	
O=S1(=O)C=C(Cl)CC1	5290314	LHSJCECNPCEQAS-UHFFFAOYSA-N	152.602	0.885	0	40	ACAB	
O=C(O)c1ccc(N2CCCC2)nn1	11850589	OISOFZDSWCBOQJ-UHFFFAOYSA-N	193.206	0.775	0	40	ACAB	in-vitro
Cc1cnc2c(O)nc(N)nc2n1	12656643	PCUYCAHGIFPOSO-UHFFFAOYSA-N	177.167	0.016	0	40	ACAB	biogenic,in-vitro
C1CN2C(C3CC3)N2C1	19168894	GKONZMHHYUXTPB-UHFFFAOYSA-N	124.187	0.659	0	40	ACAB	
CC(C)CN1C[C@@H](CN)OC1=O	19668852	ZSNRSMGAAAJMNG-SSDOTTSWSA-N	172.228	0.422	0	40	ACAB	in-vitro
O=C1Nc2cc(F)ccc2[C@@H]1O	20030854	GHBAJXNPNPVRNC-ZETCQYMHSA-N	167.139	0.811	0	40	ACAB	in-vitro
COCCNCCCN(C)C	20054134	ZRBJURRZDDZZAK-UHFFFAOYSA-N	160.261	0.174	0	40	ACAB	in-vitro
CC[C@H](NC[C@@H]1CCCO1)C(=O)O	22122582	VMTSSXIRXWSENI-YUMQZZPRSA-N	187.239	0.618	0	40	ACAB	
COC(=O)[C@@H]1O[C@]1(C)C(C)C	39103559	XDGSWWCDJFZIAJ-POYBYMJQSA-N	158.197	0.973	0	40	ACAB	
Cc1cc(=O)[nH]cc1C(=O)O	39202806	CXTGOSOLYGNUHA-UHFFFAOYSA-N	153.137	0.382	0	40	ACAB	in-vitro
CCNC(=O)[C@H](O)c1ccccc1	39242560	HSXFVHLMNNGPBN-SECBINFHSA-N	179.219	0.856	0	40	ACAB	
Cc1cnn([C@@H]2CCNC2)c1	51783708	NXDPGCYRUPUNMK-MRVPVSSYSA-N	151.213	0.726	0	40	ACAB	in-vitro
OCc1cnn(CC(F)F)c1	54723941	CTKUROHRHOWYEP-UHFFFAOYSA-N	162.139	0.641	0	40	ACAB	in-vitro
CCn1ccnc1CN1CCNCC1	54743404	POOUPOSIFGYLPV-UHFFFAOYSA-N	194.282	0.308	0	40	ACAB	in-vitro
CC(C)[C@H]1CNC(=O)C1	57218576	YWJNZEJGGLBELP-ZCFIWIBFSA-N	127.187	0.779	0	40	ACAB	in-vitro
Cc1nc(CN)sc1C(N)=O	57219127	HYLHOIPOEGNMID-UHFFFAOYSA-N	171.225	0.009	0	40	ACAB	
CNC(=O)c1ccc2[nH]nnc2c1	60290496	FQVIETWSZAGFSK-UHFFFAOYSA-N	176.179	0.318	0	40	ACAB	in-vitro
O=C1CCC[C@]12CCCN2	76573845	LTOHVYIUHGWICI-QMMMGPOBSA-N	139.198	0.862	0	40	ACAB	
CNS(=O)(=O)c1cccc(O)c1	81161783	KPPZBUMGQMDQAX-UHFFFAOYSA-N	187.220	0.300	0	40	ACAB	
O=C(O)[C@H]1CCc2cn[nH]c21	82407850	QTZJBKAPYIDOIQ-YFKPBYRVSA-N	152.153	0.524	0	40	ACAB	
CCOC(=O)c1c(N)c(C)nn1CC	85167332	MKWKJJXUTQLRDJ-UHFFFAOYSA-N	197.238	0.970	0	40	ACAB	
CC1CC(CN)(CN)C1	85393887	HJNMXLCTZOMAFF-UHFFFAOYSA-N	128.219	0.320	0	40	ACAB	
O=C1CCC[C@H]1[C@@H]1COCCN1	95347989	BUJQGAAPMDUOQV-YUMQZZPRSA-N	169.224	0.344	0	40	ACAB	in-vitro
CC(C)[C@@]1(C(=O)O)CCCN1	144930374	APLPDFBFHPXZBL-MRVPVSSYSA-N	157.213	0.849	0	40	ACAB	
CCNc1ccncc1CN	166318477	KPQASFQLOZLDBZ-UHFFFAOYSA-N	151.213	0.972	0	40	ACAB	
O[C@H]1CNC[C@H](C(F)(F)F)C1	169023709	ZNWMHVACINVUCM-RFZPGFLSSA-N	169.146	0.519	0	40	ACAB	
CNC(=O)C1C[C@@H]2CCC[C@@H](C1)C2O	217600692	SWFRKIRTOKWFSU-DKEVHCRPSA-N	197.278	0.920	0	40	ACAB	
CCOc1ccc(NN)cn1	225739638	TXBISAXOHOTHBA-UHFFFAOYSA-N	153.185	0.766	0	40	ACAB	
CCO[C@@H]1CN[C@@H]2CCCO[C@@H]21	306130133	IXAYQDONFYFUEF-HLTSFMKQSA-N	171.240	0.542	0	40	ACAB	
O=C(NC1COC1)[C@@H]1C[C@H]2C=C[C@H]1C2	634253151	NOWCQAQPZXRAIZ-OYNCUSHFSA-N	193.246	0.714	0	40	ACAB	
COC(=O)C1CCC2(CC1)CNC2	953033804	NEGKJIGAAHAETM-UHFFFAOYSA-N	183.251	0.939	0	40	ACAB	
CC(C)[C@@H]1SCC(=O)NC1=O	1752179	XKWZLNFFKKHOKD-LURJTMIESA-N	173.237	0.401	0	40	ACAB	
COP(=O)(OC)N(C)C	1846017	NEVPGZLSKXATIM-UHFFFAOYSA-N	153.118	0.949	0	40	ACAB	
Cc1cc(C)n2cnnc2n1	2358835	NDQNAVGOMKWUFE-UHFFFAOYSA-N	148.169	0.741	0	40	ACAB	
OCc1ccn2c1[C@H](O)CC2	5086180	QFPRRXUPCPFWKD-SSDOTTSWSA-N	153.181	0.418	0	40	ACAB	
O=C1CC/[N+](=C\c2ccc(F)cc2)N1	5252523	PJNFTRCMSUMMSC-NTUHNPAUSA-O	193.201	0.692	0	40	ACAB	
Cc1cnc2n1CC[C@H]2O	18727503	UJQJHDXGDROYJZ-ZCFIWIBFSA-N	138.170	0.629	0	40	ACAB	
Cc1c(C(=O)O)cnc2cc(O)nn12	20342916	JCGSRFSMSJIMCI-UHFFFAOYSA-N	193.162	0.442	0	40	ACAB	in-vitro
Cc1nnc2n1CCCN2	25946022	QUIFFJJOUKKQDO-UHFFFAOYSA-N	138.174	0.402	0	40	ACAB	
CC[C@@H](CN)CC(=O)O	26376874	MVIPFBVXMASPHV-RXMQYKEDSA-N	131.175	0.446	0	40	ACAB	in-vitro
O=C(O)CC[C@H]1CCCC(=O)N1	27557900	YHPLMTKMOITUNX-ZCFIWIBFSA-N	171.196	0.520	0	40	ACAB	
C[C@H]1CC(=O)N[C@H]1C	34295388	URLVRPKEOGBFHJ-WHFBIAKZSA-N	113.160	0.531	0	40	ACAB	in-vitro
CC[C@H]1C[C@H](O)CCO1	38415674	MXUDKCAUJBPFFS-RQJHMYQMSA-N	130.187	0.936	0	40	ACAB	in-vitro
COc1ccc2c(c1)NC(=O)[C@@H]2O	42077028	QXVWQJVMMCBAQO-MRVPVSSYSA-N	179.175	0.681	0	40	ACAB	in-vitro
C[C@@H](O)CN1CCC(CN)CC1	44514532	ABWZGADXFHTWEM-MRVPVSSYSA-N	172.272	0.038	0	40	ACAB	
COc1cccc([C@](C)(O)CN)c1	55032555	OKLCAIQJWBJOJI-SNVBAGLBSA-N	181.235	0.861	0	40	ACAB	
Cc1ccn2ncc(C(=O)O)c2n1	57218563	CADNVJNUYBVVFU-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	in-vitro
C[C@H]1C[C@H](NN)CCO1	59622650	VHELWFQUSZKTRS-NTSWFWBYSA-N	130.191	0.017	0	40	ACAB	in-vitro
C1CS[C@@H]2COCC[C@@H]2N1	70587942	OYZWONKHWLFYPE-NKWVEPMBSA-N	159.254	0.480	0	40	ACAB	in-vitro
NCCN1CCC[C@@H]1CN1CCCC1	72207566	WRGLYGJUODCCHL-LLVKDONJSA-N	197.326	0.505	0	40	ACAB	
C[C@H](N)C(=O)N[C@H](C)c1cnccn1	79435796	HZMRDLPQBUPAKG-NKWVEPMBSA-N	194.238	0.001	0	40	ACAB	
CCOCCCN1CC(N)C1	83553299	KDNUCXUAGGYNNS-UHFFFAOYSA-N	158.245	0.056	0	40	ACAB	
COc1cc(CN)sn1	88189550	CCRAXFBSCLJECU-UHFFFAOYSA-N	144.199	0.610	0	40	ACAB	
O=C(c1ccc(F)c(F)c1)C(O)O	95092853	FOTGXRPUJGWVLN-UHFFFAOYSA-N	188.129	0.458	0	40	ACAB	
O=C(NC[C@H]1CO1)C1CCC1	95096979	GCPPVLBBPFGAEG-ZETCQYMHSA-N	155.197	0.302	0	40	ACAB	
CC(C)C(=O)N1C[C@H]2CCCN[C@H]2C1	96268808	ZWWMMGWARKFOJP-ZJUUUORDSA-N	196.294	0.853	0	40	ACAB	
O=C(O)c1[nH]nc2ncc(O)cc12	96320729	VCRMDPMQNMVELL-UHFFFAOYSA-N	179.135	0.362	0	40	ACAB	
CN(C)C[C@@H]1[C@@H](CO)[C@H]2C=C[C@H]1C2	100513746	DIQDXPBIFAYNCC-NAKRPEOUSA-N	181.279	0.979	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@H]1O2	102232685	UYMKMUZNHJKUQB-DSYKOEDSSA-N	156.181	0.727	0	40	ACAB	in-vitro
NC1(C(=O)O)CC2(CC2)C1	104588542	FBVUPDDWFXPCTI-UHFFFAOYSA-N	141.170	0.343	0	40	ACAB	
OC[C@H]1CS1	116082005	RFTGJEJQDSTVSI-VKHMYHEASA-N	90.147	0.094	0	40	ACAB	
N[C@H]1COC[C@H]1Nc1ccccc1	218676869	QSRXLRAUEQEHEJ-VHSXEESVSA-N	178.235	0.825	0	40	ACAB	
COCCc1ccc(CO)[nH]1	226031029	JCHMNEWVLTXZGW-UHFFFAOYSA-N	155.197	0.696	0	40	ACAB	
O=c1cc([C@@H]2CCCN2)cn[nH]1	256050354	DSSVJUGQNBAXLM-ZETCQYMHSA-N	165.196	0.194	0	40	ACAB	
CN1CC[C@]2(C)NC(=O)CC[C@H]12	257323794	WLVLMWOBAZGHAX-CBAPKCEASA-N	168.240	0.359	0	40	ACAB	
CCOC(=O)C12CC(N)(C1)C2	258834345	OZQRFKYCSJTWPL-UHFFFAOYSA-N	155.197	0.431	0	40	ACAB	
O[C@H]1CCO[C@@]2(CCCNC2)C1	409435308	UBZYDEJCBSJNIC-IUCAKERBSA-N	171.240	0.280	0	40	ACAB	
Cc1nnc(O)n1CCn1cccn1	585652124	WSZDGCOTECGNDG-UHFFFAOYSA-N	193.210	0.189	0	40	ACAB	
C[C@@H](C(N)=O)N1CC2CC1(C)C2	662379784	AFNWUZPOLLLLAO-PTNSZRNDSA-N	168.240	0.345	0	40	ACAB	
O=C1Cc2cc(F)ncc2N1	953104836	HIVGLTBVQGFICA-UHFFFAOYSA-N	152.128	0.715	0	40	ACAB	
c1ccc2c(c1)OCC1=C2CNNC1	1857533472	VCQCXFYFJCUVGS-UHFFFAOYSA-N	188.230	0.940	0	40	ACAB	
CCN1C(=O)N(CC)[C@@H]2OCO[C@H]21	84143	DHNPXTMOINWZAT-RNFRBKRXSA-N	186.211	0.420	0	40	ACAB	
CC1=CC=C[C@@H](O)[C@H]1O	1530005	FTZZKLFGNQOODA-RQJHMYQMSA-N	126.155	0.224	0	40	ACAB	
Cc1cnccc1P(=O)(O)O	1866827	ZZYRTUITEAODBA-UHFFFAOYSA-N	173.108	0.193	0	40	ACAB	
O=C(O)[C@@H](O)c1ccsc1	4088434	SYSIWCFUWJWRHD-YFKPBYRVSA-N	158.178	0.866	0	40	ACAB	
CN1CC[C@@H](O)[C@H]2CCC[C@@H]21	4717587	SYOFKZCZCYMACF-XHNCKOQMSA-N	155.241	0.852	0	40	ACAB	
O=C1Nc2ccccc2O[C@H]1O	6576154	VMQBFYRBJKDACN-MRVPVSSYSA-N	165.148	0.336	0	40	ACAB	endogenous,in-man
CN1[C@@H](C(=O)O)CCC[C@@H]1C(=O)O	14657962	RNUBJWUYDSOLNB-PHDIDXHHSA-N	187.195	0.009	0	40	ACAB	
C(=NNc1nnn[nH]1)c1ccncc1	15938074	WYXVZRKMNWBMJO-UHFFFAOYSA-N	189.182	0.041	0	40	ACAB	
NCCNCCc1ccccc1	19365519	CPCHVLBDLZEKTD-UHFFFAOYSA-N	164.252	0.777	0	40	ACAB	
C[C@@H]1CC[C@@H](C)N1CCN	19366020	WUMUXVGYNZRIEP-HTQZYQBOSA-N	142.246	0.818	0	40	ACAB	in-vitro
CC(C)NC(=O)N1CCC(N)CC1	20209035	VBLJLRMYLYQOBU-UHFFFAOYSA-N	185.271	0.528	0	40	ACAB	
CN(C)C1CCOCC1	21299157	IKFKTKLTADWXNX-UHFFFAOYSA-N	129.203	0.727	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CCC[C@H]2N1	21984130	OQHKEWIEKYQINX-XVMARJQXSA-N	155.197	0.602	0	40	ACAB	in-vitro
Cn1c(N)nnc1C1CC1	28531856	UJXPULILOQDDNQ-UHFFFAOYSA-N	138.174	0.275	0	40	ACAB	
CC[C@H](C)NC(=O)c1cnn(C)c1	32648184	NBGWWENHIWWHST-ZETCQYMHSA-N	181.239	0.948	0	40	ACAB	
CC(=O)c1c(C)cc[nH]c1=O	39069584	DQJHOLFMICJKGB-UHFFFAOYSA-N	151.165	0.886	0	40	ACAB	
Cc1c(C(=O)O)cnc(O)c1C(=O)O	39202805	SNXBCAHEWAXPDD-UHFFFAOYSA-N	197.146	0.492	0	40	ACAB	
Cc1ncc2c(n1)CCC(=O)C2	43464321	DBXWCTSAJORLBN-UHFFFAOYSA-N	162.192	0.843	0	40	ACAB	
COC(=O)[C@H](N)Cc1ccoc1	44327089	CMACEADSSAVSRW-SSDOTTSWSA-N	169.180	0.322	0	40	ACAB	
OCCCNC1CCC1	44480472	MULXVHIMSXWXST-UHFFFAOYSA-N	129.203	0.511	0	40	ACAB	in-vitro
Fc1cccnc1O[C@H]1CCNC1	54701239	FJQVSEGZJDDIFV-ZETCQYMHSA-N	182.198	0.961	0	40	ACAB	
COC(=O)c1cccc([C@H](N)CO)c1	72197721	KKARUQMLVLNEAR-SECBINFHSA-N	195.218	0.465	0	40	ACAB	
C[C@@H](CC(=O)O)[C@@H]1CCCN1	72208186	ONEBMMNDSHTUTR-BQBZGAKWSA-N	157.213	0.849	0	40	ACAB	
OCC1(CO)CN(C2CCCC2)C1	75172902	PSKOXKVJYXNPAP-UHFFFAOYSA-N	185.267	0.216	0	40	ACAB	
N[C@@H]1C[C@@]12CCOC2	76570251	FLOYYDIKPNIDQQ-PHDIDXHHSA-N	113.160	0.124	0	40	ACAB	
COc1ccc(CN)nc1	78676129	AKYKNKLVGMYOIL-UHFFFAOYSA-N	138.170	0.549	0	40	ACAB	in-vitro
CN1CCC[C@]12CCCNC2	82406865	FOUJBNXTNMXZIX-VIFPVBQESA-N	154.257	0.834	0	40	ACAB	
NC(=O)[C@H](N)Cc1ccccc1Cl	83144770	CFPINVJPPQRJFJ-MRVPVSSYSA-N	198.653	0.695	0	40	ACAB	
Cc1cc(C=O)cnc1S(C)(=O)=O	95836492	KAMDHZYOTAFXBE-UHFFFAOYSA-N	199.231	0.606	0	40	ACAB	
C[C@@H](N)c1ccc(OC2COC2)nc1	96526638	GLKKZISWEVGMJW-SSDOTTSWSA-N	194.234	0.879	0	40	ACAB	
O=C1C[C@H](c2nc(C3CC3)no2)CN1	96530761	SKDIQMQGDJRXSC-LURJTMIESA-N	193.206	0.551	0	40	ACAB	
C1C[C@@H]2N[C@@H]1Cc1nnsc12	100228910	JEUXPVGPWHTGGM-WHFBIAKZSA-N	167.237	0.887	0	40	ACAB	
COc1cc(C(=O)[C@@H](C)O)ccc1O	101125530	XADGCRVOLDLTQY-ZCFIWIBFSA-N	196.202	0.964	0	40	ACAB	
Nc1c(C(F)(F)F)cc[nH]c1=O	142304186	SJXJEMYJLUPVJX-UHFFFAOYSA-N	178.113	0.976	0	40	ACAB	
CC(C)COc1cc(CN)nn1C	211502225	RRMQZYFTMQDCDF-UHFFFAOYSA-N	183.255	0.914	0	40	ACAB	
CC(C)(C)OC(=O)N[C@H]1CC12CNC2	214110744	HALMBSVCAYSZSJ-ZETCQYMHSA-N	198.266	0.873	0	40	ACAB	
COC(=O)[C@H]1CCc2cnoc2C1	215344444	VRXFBMGUBPVYLY-LURJTMIESA-N	181.191	0.953	0	40	ACAB	
C[C@H]1C[C@H](N)C[C@@H](C)N1C	242390209	AEQIISCRAPOKNR-RNLVFQAGSA-N	142.246	0.816	0	40	ACAB	
O=C(O)C1[C@H]2CN(CC(F)F)C[C@H]12	256052747	OMEMPOFXQWLABQ-WHFBIAKZSA-N	191.177	0.514	0	40	ACAB	
Cc1oncc1C(=O)N[C@H]1CC[C@@H]1O	585297397	CKKOFFBUJMASEZ-YUMQZZPRSA-N	196.206	0.236	0	40	ACAB	
NC(=O)c1cn(CC2CCC2)nn1	853678266	DZECNVFDFVZDCG-UHFFFAOYSA-N	180.211	0.177	0	40	ACAB	
Cc1nnc2sc(C(=O)O)nn12	1704193	RWILIFMVODPSPY-UHFFFAOYSA-N	184.180	0.192	0	40	ACAB	
CO[C@H](C)COC[C@@H](C)O	2019638	FOLPKOWCPVGUCA-RNFRBKRXSA-N	148.202	0.419	0	40	ACAB	in-vitro
OCC[C@@H](O)C(F)(F)F	2598075	SCLIIHMYYAHRGK-GSVOUGTGSA-N	144.092	0.292	0	40	ACAB	in-vitro
O=C(O)[C@@H](O)Cc1ccccn1	3954040	RAOAWTKYEHBLHT-ZETCQYMHSA-N	167.164	0.070	0	40	ACAB	in-vitro
CN1C(=O)NC2(CCCC2)C1=O	4429781	HUNUBQWRKXDKMX-UHFFFAOYSA-N	168.196	0.481	0	40	ACAB	
C[C@@H]1O[C@](C)(O)[C@@H](C)O[C@@]1(C)O	5224661	DFMGATPNJMFDCR-SOSBWXJGSA-N	176.212	0.227	0	40	ACAB	
Cc1nc2n(c1C(N)=O)CCS2	5386940	CKPRDURKTMCNSU-UHFFFAOYSA-N	183.236	0.396	0	40	ACAB	
CC(C)OCCCNS(C)(=O)=O	6307155	QKTVLXRKDLFFLU-UHFFFAOYSA-N	195.284	0.351	0	40	ACAB	
Cc1nnc(NN=O)nc1C	6520614	PSBMRVXNUSQFBU-UHFFFAOYSA-N	153.145	0.582	0	40	ACAB	
C[C@H](O)C(=O)NC1CCCC1	9645968	JTYLSPHFTYYEEL-LURJTMIESA-N	157.213	0.426	0	40	ACAB	
O=c1ccc2c([nH]1)CCC[C@@H]2O	11919776	ZVFNZWIIQXHQTJ-QMMMGPOBSA-N	165.192	0.745	0	40	ACAB	
CCN1N[C@@H]1C	19170826	IQEVTDDDOMUQED-VKZKZBKNSA-N	86.138	0.173	0	40	ACAB	
N[C@@H]1CCC[C@@H](C(=O)NC2CC2)C1	19408193	WDYXBLPHHBBKKQ-HTQZYQBOSA-N	182.267	0.783	0	40	ACAB	in-vitro
Cc1cnc(NC(=O)[C@@H](C)N)s1	19429053	HVWBNADEXBDLPH-RXMQYKEDSA-N	185.252	0.737	0	40	ACAB	
Nc1nc(N2CCCC2)[nH]c(=S)n1	20160636	ACOAGWGYBKARLE-UHFFFAOYSA-N	197.267	0.717	0	40	ACAB	
Cn1cc(CN2CCCNCC2)cn1	20253486	ZLFRDOPNEXBERC-UHFFFAOYSA-N	194.282	0.215	0	40	ACAB	in-vitro
O[C@H]1CCOc2cccnc21	20974575	LBJIGHHXJKIVCK-LURJTMIESA-N	151.165	0.898	0	40	ACAB	
CCCCCCS(=O)(=O)CCN	26509253	BSMSNLWMPRKSLX-UHFFFAOYSA-N	193.312	0.940	0	40	ACAB	
COC(=O)[C@@H](N)c1ccsc1	34143661	DKCFQFABKSDUDD-LURJTMIESA-N	171.221	0.921	0	40	ACAB	
Nc1cn[nH]c1C1CC1	42415341	KIFCKADBPUQWKZ-UHFFFAOYSA-N	123.159	0.869	0	40	ACAB	in-vitro
N[C@@H]1CCN(c2ccccc2F)C1=O	49647674	REJOBELTJRWSNH-MRVPVSSYSA-N	194.209	0.890	0	40	ACAB	in-vitro
CCCc1ncc(C(=O)O)c(=O)[nH]1	50103001	RWFMZFJJTWSBOZ-UHFFFAOYSA-N	182.179	0.421	0	40	ACAB	
COCCNCC1CCOCC1	52171688	RFPKSVKXVIYDDV-UHFFFAOYSA-N	173.256	0.649	0	40	ACAB	
CCOC(=O)CC1(O)CCNCC1	52248800	UJFVBUOKRXMEOV-UHFFFAOYSA-N	187.239	0.054	0	40	ACAB	
C[C@H](C(=O)O)C1(O)CCC1	52259826	LADZBZXIORDCEZ-RXMQYKEDSA-N	144.170	0.622	0	40	ACAB	
CC(=O)N(C(C)C)[C@@H]1CCNC1	58234477	QWKFLVPWCOHKDV-SECBINFHSA-N	170.256	0.605	0	40	ACAB	
O[C@@H]1C[C@H]2CC[C@@H]1NC2	60128774	WTHAVLKCRJPDGR-DSYKOEDSSA-N	127.187	0.119	0	40	ACAB	
CC(C)CN1CCC[C@H](N)C1=O	70061700	CCAJCZITWZQIEL-QMMMGPOBSA-N	170.256	0.592	0	40	ACAB	
CC(=O)Nc1ccon1	70225293	RNSHLTZRISAVIQ-UHFFFAOYSA-N	126.115	0.633	0	40	ACAB	
CCC(=O)N(C)CC	70225939	GHVUKOCVBVUUGS-UHFFFAOYSA-N	115.176	0.875	0	40	ACAB	
NCC[C@H]1CCO1	76570031	UFNYTHZFYPQOIX-YFKPBYRVSA-N	101.149	0.124	0	40	ACAB	
CC1(C)[C@@H](O)C[C@H]1O	80557396	CREZVKNYLKCGGU-SYDPRGILSA-N	116.160	0.138	0	40	ACAB	in-vitro
COc1cccc(O[C@@H]2CCNC2)n1	82459055	LWOJGCYQJOBVPO-MRVPVSSYSA-N	194.234	0.831	0	40	ACAB	
N[C@@H](C(=O)O)c1cccc2c1OCO2	82895245	QSWQFCBVUXTILZ-SSDOTTSWSA-N	195.174	0.500	0	40	ACAB	
Cc1nnc(N2CC[C@@H](O)C2)s1	83584991	FUSZNKVHPKBUKB-ZCFIWIBFSA-N	185.252	0.418	0	40	ACAB	
N=C(N)NCc1ccc2c(c1)CCO2	83967230	SAWLARVOMXIRFC-UHFFFAOYSA-N	191.234	0.605	0	40	ACAB	
O=C1COc2nc(C(=O)O)ccc2N1	91297146	BVONTIDLPFVSGH-UHFFFAOYSA-N	194.146	0.111	0	40	ACAB	
Cn1cnc2c(C(=O)O)ccnc21	95931412	VGWIYXYVOPSYLV-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	in-vitro
Nc1ccn(C2CC2)n1	104600683	STMPPAXSPFYJIM-UHFFFAOYSA-N	123.159	0.800	0	40	ACAB	
COC(=O)COCC(F)F	130410945	PYIAOLKWLMNALD-UHFFFAOYSA-N	154.112	0.441	0	40	ACAB	
CC[C@@H]1C[C@@H](O)CN1CCOC	217874496	OVNTVNYSCJHULR-RKDXNWHRSA-N	173.256	0.478	0	40	ACAB	
COC(=O)c1ccnc2[nH]ncc12	225095770	VNALUAYRSSZMJO-UHFFFAOYSA-N	177.163	0.745	0	40	ACAB	
O=C(O)C1(C(F)(F)F)CNC1	238679749	QIOJAYORNUJRGJ-UHFFFAOYSA-N	169.102	0.223	0	40	ACAB	
CCCNC(=O)[C@H]1CC2(CC2)CN1	256050510	FHQRLEGZKCYDCR-MRVPVSSYSA-N	182.267	0.655	0	40	ACAB	
OCC12CCC(CC1)OC2	585670023	YYYJRRRHZZLXEX-UHFFFAOYSA-N	142.198	0.938	0	40	ACAB	
Cc1nn2c(c1C)CNCC2	685937202	CMEZFTPZPUYEPT-UHFFFAOYSA-N	151.213	0.603	0	40	ACAB	
CC(C)(C)n1cnc(C(N)=O)c1N	481091	YAAJLHMJFQQKSE-UHFFFAOYSA-N	182.227	0.319	0	40	ACAB	
CSCCCC[C@@H](N)C(=O)O	1577246	FBWIRBFZWNIGJC-ZCFIWIBFSA-N	177.269	0.932	0	40	ACAB	in-vitro
C[C@@H]1C(=O)CCN(C)[C@@H]1C	4342483	QVQFNUCLTKVBBY-NKWVEPMBSA-N	141.214	0.916	0	40	ACAB	
Cc1nc2c(c(NN)n1)CCC2	5183739	IWECYXSTNVGKHC-UHFFFAOYSA-N	164.212	0.559	0	40	ACAB	
N[C@@H](Cc1cccc(CO)c1)C(=O)O	13353697	OGLFMTLLZNGZPP-VIFPVBQESA-N	195.218	0.133	0	40	ACAB	
COCc1cc(C)cc(=O)[nH]1	17301768	LYGBEHLNVOLLAO-UHFFFAOYSA-N	153.181	0.830	0	40	ACAB	
NN1Cc2ccccc2C1	19171334	NKWOXRUJRCMCBH-UHFFFAOYSA-N	134.182	0.876	0	40	ACAB	in-vitro
C[C@@H]1CCCN(C(=O)CN)C1	19505028	FTQDJJNFBVZHEN-SSDOTTSWSA-N	156.229	0.204	0	40	ACAB	
Cc1nnc2ccccn2c1=O	20281489	YEXMPUAODGWUCK-UHFFFAOYSA-N	161.164	0.398	0	40	ACAB	in-vitro
CC(=O)OC(C)(C)CO	22047013	GWOKHTMCBUZSOP-UHFFFAOYSA-N	132.159	0.320	0	40	ACAB	in-vitro
C[C@H](O)CNC(=O)c1ccc(O)cc1	35107366	NYGFEEOHVNIUEK-ZETCQYMHSA-N	195.218	0.503	0	40	ACAB	in-vitro
Cc1nc([C@@H](N)c2cnn(C)c2)no1	36762190	AOPYAZMJQLMZHW-ZETCQYMHSA-N	193.210	0.160	0	40	ACAB	
Nc1cnc2ccccc2[n+]1[O-]	39134399	ITWIHJBRZJSFPM-UHFFFAOYSA-N	161.164	0.450	0	40	ACAB	
COC[C@H](O)c1nccs1	45206241	CPBLBIZMGLWKAW-YFKPBYRVSA-N	159.210	0.823	0	40	ACAB	in-vitro
C1CC[C@@H](C2OCCO2)NC1	47844162	LXFXTYRJIBZVMU-ZETCQYMHSA-N	157.213	0.501	0	40	ACAB	in-vitro
NNc1cc(C(=O)O)c(Cl)cn1	52507740	RYSNTEMSDVIEKJ-UHFFFAOYSA-N	187.586	0.719	0	40	ACAB	
O=C(O)c1cnn(C[C@@H]2CCCO2)c1	53336090	XALMCSKPBUBXOE-QMMMGPOBSA-N	196.206	0.760	0	40	ACAB	
CN(C)[C@@]1(C(=O)O)CCCOC1	70017765	FHLOKDAGUTVTFE-QMMMGPOBSA-N	173.212	0.182	0	40	ACAB	
CC[C@@H](C)[C@H](CN)CO	72210238	WBHVSOMGZMDOHJ-RNFRBKRXSA-N	131.219	0.600	0	40	ACAB	
CNC[C@@H]1CCc2nncn2C1	72226594	QAUMDABBIWOFNV-ZETCQYMHSA-N	166.228	0.060	0	40	ACAB	
NC1=N[C@H]2C(=O)CC=C[C@H]2S1	77024643	OZBKGPDWLSYQHW-RITPCOANSA-N	168.221	0.314	0	40	ACAB	
O[C@H](C[C@H]1COCCN1)c1ccco1	78210699	RSRQLBAKFRYJDI-DTWKUNHWSA-N	197.234	0.692	0	40	ACAB	
C1COCC[C@@H](C2CC2)N1	82838584	BSFNBKNONSHMAU-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	
OC1(Cc2ccncc2)CCNCC1	83950635	RRDHLQYSWIKTPE-UHFFFAOYSA-N	192.262	0.739	0	40	ACAB	
Cn1cncc1[C@@H]1C[C@H](N)CCO1	85182504	UROOQQFWCQYSFT-APPZFPTMSA-N	181.239	0.599	0	40	ACAB	
NC[C@H]1C(=O)NCc2ccccc21	90608721	DCHKRQJIWCCBNV-SECBINFHSA-N	176.219	0.359	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@H]1c1cccc(F)c1	96526108	MOWKJDMCJAISNC-DTWKUNHWSA-N	194.209	0.666	0	40	ACAB	
CN1[C@H]2CCC[C@H]1CC(N)C2	100002213	HTZWHTQVHWHSHN-IUCAKERBSA-N	154.257	0.960	0	40	ACAB	
c1cn(CC[C@H]2CCCCN2)nn1	108293070	UGFTZTLNNZMPOE-SECBINFHSA-N	180.255	0.810	0	40	ACAB	
CN1CCC[C@@]2(C[C@@H](N)CCO2)C1	110751524	LZEIQAFDTSFAMW-VHSXEESVSA-N	184.283	0.589	0	40	ACAB	
CON(C)C(=O)c1cccnc1O	115217399	GWPGJOHZRNCZJN-UHFFFAOYSA-N	182.179	0.421	0	40	ACAB	
Nc1ccc2[nH]ncc(=O)c2c1	144061508	OBRLCWKNRMVRQQ-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
O[C@H]1C[C@H]2C=C[C@@H](C1)O2	146010673	ABVBRZBWLIIJPF-KVSKUHBBSA-N	126.155	0.465	0	40	ACAB	
COC(=O)[C@@H]1NCCC1(C)C	210182293	AJFBTXPJZYQWJB-LURJTMIESA-N	157.213	0.548	0	40	ACAB	
CCOC(=O)[C@H]1CCOC(=O)CC1	217774441	MEYMFRXJFXOZHU-SSDOTTSWSA-N	186.207	0.893	0	40	ACAB	
C[C@@H]1NC[C@@H]1OC(=O)C(F)(F)F	253485391	OGYHRLMYLZMLQF-IMJSIDKUSA-N	183.129	0.452	0	40	ACAB	
CC(C)n1cc(N)c(C(=O)N(C)C)n1	685936743	UUEJLXYACHOVIO-UHFFFAOYSA-N	196.254	0.748	0	40	ACAB	
Cn1ccn2nccc2c1=O	1775974256	ZHRDMZHJVKUMAJ-UHFFFAOYSA-N	149.153	0.033	0	40	ACAB	
O=c1oc2ccccc2n1CO	59328	FOHRCMUANUUOIL-UHFFFAOYSA-N	165.148	0.544	0	40	ACAB	
CCOC(=O)c1[nH]c(=O)[nH]c1C	169113	CNIUYOLZVQXGAI-UHFFFAOYSA-N	170.168	0.188	0	40	ACAB	
Cc1cc(C)c(C(=O)O)c(N)n1	170472	XITZJLJVSFQXLV-UHFFFAOYSA-N	166.180	0.979	0	40	ACAB	biogenic,in-vitro
CC1(C(=O)O)COCOC1	1459057	UCOODYJIUVFCNZ-UHFFFAOYSA-N	146.142	0.082	0	40	ACAB	
CC[C@H]([C@H](N)C(=O)O)C(F)(F)F	1578608	JEKWFJBBRBTZMQ-DMTCNVIQSA-N	185.145	0.987	0	40	ACAB	
CNC(=N)c1ccc(N)cc1	1589551	VKVOKQVQYFPPRR-UHFFFAOYSA-N	149.197	0.814	0	40	ACAB	
CCOC(=O)C[C@@H](O)CC	2032299	YESYELHMPYCIAQ-LURJTMIESA-N	146.186	0.711	0	40	ACAB	
CNC(=O)C(=O)Nc1cccc(C)c1	3072911	XUFIEJSJCYQFTD-UHFFFAOYSA-N	192.218	0.680	0	40	ACAB	
Cc1c(N)cncc1C(=O)O	3881109	XDKILAGIFJBHEA-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
CC(=O)C[C@]1(C)OC[C@H](CO)O1	5378017	YJWHBQVFNVTVMM-JGVFFNPUSA-N	174.196	0.089	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	5600768	RUOYCLYBCGDWPG-JKUQZMGJSA-N	154.165	0.686	0	40	ACAB	
CN(C)C(=O)NC(=S)N(C)C	6371798	QDQACASBAIWXJJ-UHFFFAOYSA-N	175.257	0.104	0	40	ACAB	
CCn1cc([C@@H](C)N)cn1	12398219	FVEXVBVWVVFGAT-ZCFIWIBFSA-N	139.202	0.923	0	40	ACAB	in-vitro
CCn1cc([C@H](C)N)cn1	12398221	FVEXVBVWVVFGAT-LURJTMIESA-N	139.202	0.923	0	40	ACAB	in-vitro
Cc1nc2sccn2c1C(N)=O	13207685	UJMIGFGAFXZFKU-UHFFFAOYSA-N	181.220	0.803	0	40	ACAB	
C[C@H](N)[C@@H](O)c1ccccn1	20216727	AFLMCYTVJYGOEG-POYBYMJQSA-N	152.197	0.462	0	40	ACAB	
N[C@@H]1CC(=O)N(C2CCCC2)C1	20274990	NAXXXUBOAYFUGT-SSDOTTSWSA-N	168.240	0.489	0	40	ACAB	
NCCOC(=O)c1cccnc1	33891340	JYMSVNHODSJOPS-UHFFFAOYSA-N	166.180	0.197	0	40	ACAB	in-vitro
Nc1cccc2c(=O)[nH]cnc12	34363712	PYVNSJBGHICCFN-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
NC(=O)[C@H](N)c1ccc(F)c(F)c1	37870603	ULJCDUWMXXMGOA-SSDOTTSWSA-N	186.161	0.450	0	40	ACAB	
NC1CN(C(=O)c2ccccc2)C1	39139461	UMVRSUKQZOUCCV-UHFFFAOYSA-N	176.219	0.470	0	40	ACAB	
CCOCCCNC(=O)C(C)(C)N	40920283	OCVGVUSVRMMUTK-UHFFFAOYSA-N	188.271	0.267	0	40	ACAB	
CC(C)(C)[C@@H](N)CCO	44232436	JMAOWDJEWXBRGR-LURJTMIESA-N	131.219	0.742	0	40	ACAB	
Cc1cc(NCCC(=O)O)no1	49474778	VPMJFWXUDGTVII-UHFFFAOYSA-N	170.168	0.870	0	40	ACAB	
CCc1noc([C@H]2CCNC2)n1	62119593	WONRGZIYQFHNMH-LURJTMIESA-N	167.212	0.709	0	40	ACAB	
COC(=O)[C@H](C)c1cnccn1	69048926	CDDUYOBBAAAKMU-ZCFIWIBFSA-N	166.180	0.753	0	40	ACAB	in-vitro
C[C@@](O)(CN)c1cccnc1	71494346	BGVQBXUOCRUYHK-MRVPVSSYSA-N	152.197	0.248	0	40	ACAB	
CNC[C@H]1CCc2nncn2C1	72226595	QAUMDABBIWOFNV-SSDOTTSWSA-N	166.228	0.060	0	40	ACAB	
COC(C)(C)[C@H](C)N	78724444	AHSFBCVORJGQNR-YFKPBYRVSA-N	117.192	0.759	0	40	ACAB	
COc1cc2c(nn1)CCNC2	78758682	PSUFGKQHPOTKRY-UHFFFAOYSA-N	165.196	0.131	0	40	ACAB	in-vitro
CN1CC[C@@H](N)C1(C)C	82411195	XKXMIYMWONOXEY-ZCFIWIBFSA-N	128.219	0.428	0	40	ACAB	
CC(C)[C@]1(O)CCNC1	82462341	AFHVYUHFILFRTI-ZETCQYMHSA-N	129.203	0.367	0	40	ACAB	
c1cn(CCn2ccnc2)cn1	82619208	YBXNRUYDSYXYFU-UHFFFAOYSA-N	162.196	0.780	0	40	ACAB	
O=C(O)C[C@H]1CCCNC(=O)C1	83271644	BXRYJUIICZGSSL-LURJTMIESA-N	171.196	0.377	0	40	ACAB	
C[C@H](CO)CNc1ccnc(N)n1	87832012	XMHSJXKFQDPEKZ-LURJTMIESA-N	182.227	0.099	0	40	ACAB	
NC(=O)c1cnc2cc[nH]c2c1	89221081	USURAQGFHNNMMX-UHFFFAOYSA-N	161.164	0.662	0	40	ACAB	
Cc1nsc(C)c1-c1nnn[nH]1	95328087	IVQXHQLATWMBII-UHFFFAOYSA-N	181.224	0.940	0	40	ACAB	
O=c1[nH]c(=S)c2cccnc2[nH]1	95863027	NLYPLDGOILHTHY-UHFFFAOYSA-N	179.204	0.981	0	40	ACAB	
NCCCOC(F)F	96034605	NGOXWLLNLLNQFF-UHFFFAOYSA-N	125.118	0.574	0	40	ACAB	in-vitro
C[C@@H](CN)[C@@H]1CCCC(=O)N1	107326695	IDDOPYJOMJCXQJ-BQBZGAKWSA-N	156.229	0.250	0	40	ACAB	
Cc1ncn([C@@H]2CCCNC2)n1	108332193	LRQHOLZUBUSPHO-MRVPVSSYSA-N	166.228	0.511	0	40	ACAB	
Cc1ccc(CO)nc1C(=O)O	204980973	QHSOMUVQZHWXDW-UHFFFAOYSA-N	167.164	0.581	0	40	ACAB	
C[Si]1(C)CN[C@@H](C(=O)O)C1	210182748	YEFNTQMXMYMTTQ-RXMQYKEDSA-N	159.261	0.290	0	40	ACAB	
CC(C)n1ncc(N)c1C(N)=O	224452973	DBNRNEYGJFKLCP-UHFFFAOYSA-N	168.200	0.145	0	40	ACAB	
FC1[C@H]2CNC[C@H]1C2	238671777	WXALXGJQVRZPLK-RFZPGFLSSA-N	115.151	0.564	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CC[C@H]1[C@H](O)C2	242688156	VHNIZIZEEWIZLK-RULNZFCNSA-N	170.208	0.566	0	40	ACAB	
CCOC[C@H]1CNCc2c1cnn2C	306141886	WJBKXSMNPOQHKH-MRVPVSSYSA-N	195.266	0.643	0	40	ACAB	
C[C@@H]1CC[C@]12CNCCO2	307552816	DGAVQGREXXTVNM-SFYZADRCSA-N	141.214	0.775	0	40	ACAB	
CN(C)c1ncc(C(=O)O)cc1O	409421770	FMPULAHCOUTIRD-UHFFFAOYSA-N	182.179	0.551	0	40	ACAB	
N=C(N)[C@H]1CCc2n[nH]cc2C1	575422659	BTNGPKWSRLDRCR-YFKPBYRVSA-N	164.212	0.451	0	40	ACAB	
NC12C3C4C1C1C2C3C41C(F)(F)F	606301675	VOPAOTFGXAIWSB-UHFFFAOYSA-N	187.164	0.998	0	40	ACAB	
C[C@H]1CCC1(CO)CO	1537963355	OTWSIFKPLMRKMG-LURJTMIESA-N	130.187	0.387	0	40	ACAB	
Cc1ccc2no[n+]([O-])c2c1	162470	HHWHSCQAHBHQRP-UHFFFAOYSA-N	150.137	0.770	0	40	ACAB	
CC[C@@H](CC(N)=O)OC	334419	IKVXNKHIFTYIPU-YFKPBYRVSA-N	131.175	0.287	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CCC[C@H]2N1	337939	OQHKEWIEKYQINX-FSDSQADBSA-N	155.197	0.602	0	40	ACAB	in-vitro
CC[C@H]1C=CC(=O)O1	2038650	GOUILHYTHSOMQJ-YFKPBYRVSA-N	112.128	0.878	0	40	ACAB	in-vitro
CN[C@H](C(=O)O)[C@@H](C)OC(C)(C)C	2389803	KYXQLWFONOUGLB-RQJHMYQMSA-N	189.255	0.863	0	40	ACAB	
Cc1n[nH]c(=O)c2cccn12	6751300	BQFOJSPOYXYXEP-UHFFFAOYSA-N	149.153	0.331	0	40	ACAB	
O=C(O)c1cc(F)cnc1O	8698118	CXBKATPRUBVOOM-UHFFFAOYSA-N	157.100	0.625	0	40	ACAB	
O=C(CO)c1ccco1	14442483	RSZZMVPSHLKFQY-UHFFFAOYSA-N	126.111	0.455	0	40	ACAB	
O=C1OCC/C1=C\[C@H]1CO1	16037739	GGDFWICLZVXAER-QVQDZQDPSA-N	140.138	0.259	0	40	ACAB	
Nc1cnc2nc[nH]c2c1	18544363	CMFKCHQBIAIHMH-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	in-vitro
COC(=O)[C@H](C)N1CCCC1	22122935	BCYHICYAWLIZRU-ZETCQYMHSA-N	157.213	0.644	0	40	ACAB	
C[C@@H]1CCCN(C(N)=O)C1	22176199	AHTHIOQYBHDSLX-ZCFIWIBFSA-N	142.202	0.797	0	40	ACAB	
Cn1cc(C(=O)C(F)F)cn1	35655553	VBEPRYRQRBOKGI-UHFFFAOYSA-N	160.123	0.868	0	40	ACAB	
CC(=O)N[C@@H]1C=C[C@H](COC(C)=O)C1	38482260	NUVGPCPCBFRPHQ-VHSXEESVSA-N	197.234	0.630	0	40	ACAB	in-vitro
N[C@@H]1Cc2ccccc2C[C@@H]1O	39136179	DZFUCWJCVNOGJS-ZJUUUORDSA-N	163.220	0.473	0	40	ACAB	
Cn1cc(C(F)(F)F)c(=O)[nH]c1=O	39368643	ZFUWFGIRLONWAI-UHFFFAOYSA-N	194.112	0.092	0	40	ACAB	
C[C@H]1c2cccn2CCN1CC(N)=O	48325330	MVGBYTCDANOQPC-QMMMGPOBSA-N	193.250	0.350	0	40	ACAB	
CCn1ncnc1[C@H]1CCCNC1	54498930	KONVSFRPAHGGEA-QMMMGPOBSA-N	180.255	0.765	0	40	ACAB	
N[C@H]1CCOc2ccc(F)cc2[C@@H]1O	62567985	NKPAXIGUBQQRNG-WPRPVWTQSA-N	197.209	0.969	0	40	ACAB	
O=C1N[C@@H]2C=C[C@H]1C=C[C@@H]1C[C@@H]12	71785483	UWBUMLKEJIIIDS-LURQLKTLSA-N	161.204	0.863	0	40	ACAB	
O=C(O)c1cc2nc[nH]c2cn1	82404717	GGTNZZHNKRQNLH-UHFFFAOYSA-N	163.136	0.656	0	40	ACAB	
C[C@@H]1C[C@H](C(=O)O)CCN1C	82405944	KNRGPNUMYGQKOA-RNFRBKRXSA-N	157.213	0.801	0	40	ACAB	
O=C1CC[C@@H]2CNCC[C@H]2N1C1CC1	84136869	DZWDNTCJRQVATP-PSASIEDQSA-N	194.278	0.749	0	40	ACAB	in-vitro
Nc1cn(-c2cccc(F)c2)nn1	86454080	QAXQEJCLLAWAEK-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
O=C(O)c1nn2c(c1Cl)OCC2	96510778	QCLLSLAZLNJFFP-UHFFFAOYSA-N	188.570	0.627	0	40	ACAB	
C[C@@H]1CNC[C@]2(CCO[C@@H]2C)O1	98210040	VQSCMTULQXPQSY-HLTSFMKQSA-N	171.240	0.542	0	40	ACAB	in-vitro
O=C1C[C@@H]2CC[C@@H](C1)N2O	100020470	IHBAYRYWEQNTGU-WDSKDSINSA-N	141.170	0.572	0	40	ACAB	
CN[C@@H]1C[C@H]2CC[C@H]1O2	104629740	STTPHAACIWJLDK-FSDSQADBSA-N	127.187	0.526	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](C(C)C)N1	213469120	ITXOQCOUTIKZIA-HTQZYQBOSA-N	171.240	0.936	0	40	ACAB	
OC[C@@H]1[C@@H]2CCO[C@H]12	252487130	SDPNLKIKZMFGRC-JKUQZMGJSA-N	114.144	0.014	0	40	ACAB	
COC(=O)C1(CCO)CC1	257832609	ACAJLTFGJVOYJQ-UHFFFAOYSA-N	144.170	0.322	0	40	ACAB	
CCNC[C@@H]1C[C@@H]1C(=O)OCC	685937181	LLACIVUBYMFWLU-YUMQZZPRSA-N	171.240	0.795	0	40	ACAB	
COC(=O)[C@@H]1COC[C@@H](F)C1	953033783	KLKZQWNTWHMKSB-WDSKDSINSA-N	162.160	0.534	0	40	ACAB	
CNc1nsnc1C(=O)O	1470793	VEUMOQOGIIKOBV-UHFFFAOYSA-N	159.170	0.278	0	40	ACAB	
O=C(O)CC(CC(=O)O)CC(=O)O	1608597	XYKQMCAWQYSNKA-UHFFFAOYSA-N	190.151	0.027	0	40	ACAB	in-vitro
CC[C@@H](C)OP(=O)(O)O	1673627	LRNMTOCGEKHHAH-SCSAIBSYSA-N	154.102	0.894	0	40	ACAB	
Cc1nnc2ccnn2c1C	1705111	JHCGJBGPFZGLDQ-UHFFFAOYSA-N	148.169	0.741	0	40	ACAB	
O=C(O)C[C@H](O)c1ccc(O)cc1	3651630	AKWHTKRUNUYXDS-QMMMGPOBSA-N	182.175	0.900	0	40	ACAB	
CO[C@H]1CCSC(=S)N1	4555293	QSSCYCJHWNKWJG-BYPYZUCNSA-N	163.267	0.970	0	40	ACAB	
CC(C)C(=O)NC[C@H]1CCCO1	5380289	GLVNZQDYDQXKQX-MRVPVSSYSA-N	171.240	0.938	0	40	ACAB	
O=C1Cc2ncccc2N1	13283774	IHRRHTILSRVFPW-UHFFFAOYSA-N	134.138	0.576	0	40	ACAB	in-vitro
CCCC(=O)NC[C@@H]1CCCNC1	19276703	UMHKNAGCZCXRJD-SECBINFHSA-N	184.283	0.902	0	40	ACAB	in-vitro
Cc1noc(C=O)n1	20440058	VGAOANULFATMLJ-UHFFFAOYSA-N	112.088	0.191	0	40	ACAB	
CN1CCCC1=N	20443797	KGVDKNYFTLFECV-UHFFFAOYSA-N	98.149	0.689	0	40	ACAB	in-vitro
Cc1nn2cc(CC(=O)O)nc2s1	31974120	UXNWAVVHBGSHCY-UHFFFAOYSA-N	197.219	0.726	0	40	ACAB	in-vitro
COc1ccc(OC)c(C(=N)N)c1	34060885	CTIPYOFWSRZGEL-UHFFFAOYSA-N	180.207	0.988	0	40	ACAB	
COC(=O)c1cccc(C=O)c1N	34449415	HVOMOIOWMLZJCZ-UHFFFAOYSA-N	179.175	0.868	0	40	ACAB	
CN(C)[C@@H]1COC[C@@H]1NC1CC1	35567162	ZMBZXMCZIGNVHA-DTWKUNHWSA-N	170.256	0.067	0	40	ACAB	
CC(C)(O)[C@@H]1CO1	36419571	GDUKJERMEWMMMD-BYPYZUCNSA-N	102.133	0.156	0	40	ACAB	
C[C@@H](N)C(=O)N(C)Cc1ccncc1	36776822	XEPXPNXUTNFBAY-MRVPVSSYSA-N	193.250	0.387	0	40	ACAB	in-vitro
Cc1nn2c(CO)c(C)nc2s1	39116904	VNYHIHBIXIMCMN-UHFFFAOYSA-N	183.236	0.900	0	40	ACAB	
CSc1cncc(N)n1	39118762	GOFYMEVZPVTBGF-UHFFFAOYSA-N	141.199	0.781	0	40	ACAB	
COCC(=O)N[C@H](C)Cc1ccco1	40074692	CLFZEVGBZHSZPK-MRVPVSSYSA-N	197.234	0.973	0	40	ACAB	
CCN[C@H](CN)C(C)C	50270231	ZKTJLVBPXGRVEG-SSDOTTSWSA-N	130.235	0.579	0	40	ACAB	
CNC1CCN(c2cccnn2)CC1	52815370	DEMPYJPTIIPUNY-UHFFFAOYSA-N	192.266	0.665	0	40	ACAB	in-vitro
C[C@H](O)CCn1ncccc1=O	61404755	YRZJEQNYTNPAOX-ZETCQYMHSA-N	168.196	0.014	0	40	ACAB	
O[C@@H]1CN[C@H]([C@H]2CCCOC2)C1	69970856	LBTXLKFGHXHZMQ-CIUDSAMLSA-N	171.240	0.136	0	40	ACAB	
Nc1nccc(N2CCC[C@H](O)C2)n1	72192687	PUMDSLSEDRYTOC-ZETCQYMHSA-N	194.238	0.020	0	40	ACAB	in-vitro
CC(=O)N1CCO[C@H](C)[C@@H]1C	74835082	LQFONBWEVQJMTP-NKWVEPMBSA-N	157.213	0.642	0	40	ACAB	
CC(=O)N(C[C@H]1CCCN1)C1CC1	79438194	AMRWOQMTWUNCTB-SECBINFHSA-N	182.267	0.749	0	40	ACAB	in-vitro
CC(C)[S@@](N)=O	80864304	LFILDSDQMSCNBV-ZCFIWIBFSA-N	107.178	0.017	0	40	ACAB	in-vitro
CCc1c(C)o[nH]c1=O	82220953	KXGZTAWPKXXEJT-UHFFFAOYSA-N	127.143	0.839	0	40	ACAB	
Cn1c(=O)cc(CN)c2ccccc21	82636088	BGGQBVMOTYBZIP-UHFFFAOYSA-N	188.230	0.997	0	40	ACAB	
CN1CCC(n2cc(CN)nn2)CC1	95096501	CQJMCJXAEBHVDJ-UHFFFAOYSA-N	195.270	0.004	0	40	ACAB	
Cc1nc(C)n(CC(=O)O)c(=O)c1C	96531017	PYCHNYFNTGYOHO-UHFFFAOYSA-N	196.206	0.253	0	40	ACAB	
NNc1ccc2c(n1)NCCC2	104570158	UHIZSUVGALREFT-UHFFFAOYSA-N	164.212	0.725	0	40	ACAB	
O=C(O)Cc1cnc(F)c(F)c1	139876575	KNBDNCUKHMNFIN-UHFFFAOYSA-N	173.118	0.987	0	40	ACAB	
C[C@@H]1C[C@H](OCCF)CN1	217867130	HODNQNNGJWSAAB-RQJHMYQMSA-N	147.193	0.723	0	40	ACAB	
O=C(C1CCNCC1)[C@@H]1CCCOC1	225392597	ZQBSVZNUIMMAJI-SNVBAGLBSA-N	197.278	0.982	0	40	ACAB	
CC1(CF)CNC1	257815318	AZGBMWVNXQDYDN-UHFFFAOYSA-N	103.140	0.565	0	40	ACAB	
CNc1cc(F)ncc1CO	953032330	BXNGHSPLAIBAGL-UHFFFAOYSA-N	156.160	0.755	0	40	ACAB	
N[C@@H](CCCC(=O)O)CC(=O)O	2041992	RGUBYIAMAWCQSP-YFKPBYRVSA-N	175.184	0.043	0	40	ACAB	
CC(C)C(=O)NCCCN(C)C	3182235	JYFHVIOYDGHFJZ-UHFFFAOYSA-N	172.272	0.710	0	40	ACAB	
C[C@@H](C(=O)O)[C@@H]1SC(=O)NC1=O	3637790	KWHFVHRLIRLOLD-GBXIJSLDSA-N	189.192	0.059	0	40	ACAB	
CC(C)CNc1ncnc2n[nH]nc12	4430683	BTUYIJDSRYRCER-UHFFFAOYSA-N	192.226	0.816	0	40	ACAB	
CN1CCC[C@@H](OC(=O)N(C)C)C1	5065122	AOZLXUSJCLULOD-MRVPVSSYSA-N	186.255	0.779	0	40	ACAB	
CCOC(=O)Cn1ccccc1=O	8383098	IGYRYYXCNGAXIW-UHFFFAOYSA-N	181.191	0.411	0	40	ACAB	
O=C(O)[C@H]1CCCN1CC1CC1	8699066	JZKXCORAHHXBTE-MRVPVSSYSA-N	169.224	0.945	0	40	ACAB	
Cn1ccc(CCC(=O)O)n1	12351589	PPFKNQWVFHTYMV-UHFFFAOYSA-N	154.169	0.437	0	40	ACAB	in-vitro
CNCCOC[C@@H]1CCCCO1	13519566	GBELRBNUQIOXJL-VIFPVBQESA-N	173.256	0.792	0	40	ACAB	in-vitro
NC[C@H](CC(=O)O)c1ccco1	13823755	PNVONHQAGBQVCW-LURJTMIESA-N	169.180	0.797	0	40	ACAB	
C/C(=C\C(=O)NC1CC1)C(=O)O	13997781	CNXSLFHIKRCAEK-SNAWJCMRSA-N	169.180	0.296	0	40	ACAB	
CN1CCN[C@@H]2CCCC[C@@H]21	19365570	YKNDCKWOYKGTBO-BDAKNGLRSA-N	154.257	0.833	0	40	ACAB	
NCc1ncc2ccccn12	20236841	BFUUNGROTVEDIJ-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	
NCc1ccccc1OCC(N)=O	20285754	KZHYCNKGHCDHBS-UHFFFAOYSA-N	180.207	0.009	0	40	ACAB	
CCC1OCCO1	31622606	WEBRDDDJKLAXTO-UHFFFAOYSA-N	102.133	0.769	0	40	ACAB	
NC[C@H]1C[C@]1(C(=O)O)c1ccccc1	33882585	RKFHJXBVMPGLRG-KOLCDFICSA-N	191.230	0.988	0	40	ACAB	in-vitro
Nc1nc(S)nc2nnsc12	36382853	QSGPZKXIHISTKA-UHFFFAOYSA-N	185.237	0.352	0	40	ACAB	
Cn1c(N)nc2ncccc21	39048302	IYQKHZOGAWOVTF-UHFFFAOYSA-N	148.169	0.551	0	40	ACAB	
CO[C@@H](CO)NC(=O)OC(C)(C)C	39091147	WOUPEUOOKULCDC-LURJTMIESA-N	191.227	0.476	0	40	ACAB	
Nc1ccc(C(=O)O)o1	39201131	WEZNQSRTDPKLDH-UHFFFAOYSA-N	127.099	0.560	0	40	ACAB	
Nc1cncc2nc[nH]c12	39270821	CNGXOLQQMVWLOM-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	in-vitro
CCN[C@H](C(N)=O)C(C)C	41041946	BNHQDRYCZHQVMH-LURJTMIESA-N	144.218	0.106	0	40	ACAB	
Nc1ccnc(-n2ccnc2)c1	43569330	CICXYUAWOQNPNM-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
OCc1cn(-c2ccccc2F)nn1	52221252	YSFOMUWVPHSSBJ-UHFFFAOYSA-N	193.181	0.899	0	40	ACAB	
CN1CCC[C@@H](N(C)CCO)C1	53246867	UODDPEKPHVJCRC-SECBINFHSA-N	172.272	0.005	0	40	ACAB	
CNc1nc(C)ncc1C(=O)O	62709517	SGSRCDYNJRRZDL-UHFFFAOYSA-N	167.168	0.525	0	40	ACAB	
CNc1ncc(CNC2CC2)cn1	62717464	FSRKZOUEKZSDLV-UHFFFAOYSA-N	178.239	0.770	0	40	ACAB	
CC(C)N1CCN[C@H](C)C1	71495320	YACAUMLIXMVUBX-MRVPVSSYSA-N	142.246	0.689	0	40	ACAB	in-vitro
CCC(=O)CNC(=O)C(F)(F)F	72206836	LSSZUGNACVDVMC-UHFFFAOYSA-N	183.129	0.644	0	40	ACAB	
NCC[C@@H]1CCCN1C1CCOCC1	72365932	QPHWYGSKHDWQDG-JTQLQIEISA-N	198.310	0.979	0	40	ACAB	
Cc1cnc(-c2nnc(CN)o2)cn1	72391948	FLCRMCNVWLIXBA-UHFFFAOYSA-N	191.194	0.294	0	40	ACAB	
C[C@H]1CN(C(=O)C2CC2)CC[C@H]1N	74941857	QKXUJCFQMFMUBY-IONNQARKSA-N	182.267	0.592	0	40	ACAB	
O=C(O)[C@]1(C2CCOCC2)CCNC1	86341569	KZTLIZBIQAPHFQ-SNVBAGLBSA-N	199.250	0.477	0	40	ACAB	
C[C@@H](NN)C1CCC1	88189454	KZRSHKZXTUTAMU-RXMQYKEDSA-N	114.192	0.638	0	40	ACAB	
Cc1nn(CCF)cc1N	95093810	PYXHFKXRSWCUNF-UHFFFAOYSA-N	143.165	0.743	0	40	ACAB	
COC(=O)c1cc(C)nc(C)n1	95348117	KXNXDQIBUXYHME-UHFFFAOYSA-N	166.180	0.880	0	40	ACAB	in-vitro
CCCc1cnn(CCN)c1	96528843	QMFGPUAGZOLHDQ-UHFFFAOYSA-N	153.229	0.794	0	40	ACAB	
CCN1COCN(COC)C1=O	96675108	ONTSMPLCDCSYJT-UHFFFAOYSA-N	174.200	0.279	0	40	ACAB	
CCN1CCC[C@@]2(C[C@@H](N)CCO2)C1	110751534	JPYMEQHASPOPAV-WDEREUQCSA-N	198.310	0.979	0	40	ACAB	
O=C(Cl)C1CC2(C1)OCCO2	143082297	UHVZWPKFVCLTAA-UHFFFAOYSA-N	176.599	0.905	0	40	ACAB	
N[C@H]1CCC[C@H]2NC(=O)CC[C@@H]12	217727291	JREXCPONFPXSTI-BIIVOSGPSA-N	168.240	0.392	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@H]1CC[C@H]2O	242548067	LBGXVTSSIXTWTH-IWSPIJDZSA-N	169.224	0.378	0	40	ACAB	
F[C@@H]1C[C@H]2CC[C@H]1N2	257844519	PKXDHOVMMXZUJV-HSUXUTPPSA-N	115.151	0.849	0	40	ACAB	
CO[C@H]1C[C@@H](CO)C1	306206946	XIICKNMLKKNTGN-OLQVQODUSA-N	116.160	0.404	0	40	ACAB	
Cc1oncc1C(=O)N[C@@H]1CC[C@@H]1O	585297396	CKKOFFBUJMASEZ-SFYZADRCSA-N	196.206	0.236	0	40	ACAB	
CCCOCCCN1CC(N)C1	710681243	ZFXRLBYHDSMSDC-UHFFFAOYSA-N	172.272	0.446	0	40	ACAB	
c1csc(Cc2nn[nH]n2)c1	1304696	BFCXMQOUSDALQE-UHFFFAOYSA-N	166.209	0.852	0	40	ACAB	
CSc1ncnc2n[nH]nc12	1670201	AOBKOFZESRGVBW-UHFFFAOYSA-N	167.197	0.470	0	40	ACAB	
Cc1ncc(C(=O)O)c(C(=O)O)c1N	1729539	DJLBIUFTBMJHPG-UHFFFAOYSA-N	196.162	0.369	0	40	ACAB	
CC[C@@H](C)OC(N)=O	1736648	ASSQXZCUYOADEH-SCSAIBSYSA-N	117.148	0.880	0	40	ACAB	
CCCCOC[C@@H]1CNC(=O)O1	4201937	SNNCDVNBQAHUPM-ZETCQYMHSA-N	173.212	0.912	0	40	ACAB	
CCc1n[nH]cc1C=O	4243076	BRWYDRSSDKRKBX-UHFFFAOYSA-N	124.143	0.785	0	40	ACAB	
Cn1cnc2c(O)nc(Cl)nc21	5116751	GFDFINQSCGJTCD-UHFFFAOYSA-N	184.586	0.722	0	40	ACAB	
O=C(O)[C@H]1CCN(C2CC2)C1=O	11890525	LHBAWQAZRPIKPC-LURJTMIESA-N	169.180	0.082	0	40	ACAB	in-vitro
Cn1ncc2c1CC[C@@H]2N	18739352	PQOSGTMYILOBTR-LURJTMIESA-N	137.186	0.366	0	40	ACAB	
Cc1nocc1C=O	20443659	GIZWEMLWGDLZLZ-UHFFFAOYSA-N	111.100	0.796	0	40	ACAB	in-vitro
O=C(O)c1ncn2cccnc12	20446183	WXRSEUXBXNDCKE-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
NC[C@H](O)c1ccsc1	21949496	RKUNYEOWLVWVAX-LURJTMIESA-N	143.211	0.740	0	40	ACAB	in-vitro
COC(=O)C1CC2(CO2)C1	34742504	ZUMWWUYGNLZBKS-UHFFFAOYSA-N	142.154	0.338	0	40	ACAB	
CC[C@H](N)CN1CCCC1	38801428	JGFPTUFHGRZOJJ-QMMMGPOBSA-N	142.246	0.820	0	40	ACAB	in-vitro
CNC(=O)[C@H]1CCCN(C)C1	39065045	RSKNMFIKJMDLHO-ZETCQYMHSA-N	156.229	0.074	0	40	ACAB	
OC[C@@H]1CC[C@@H](C(F)(F)F)N1	71372621	UWDMCBJHCVCBFY-WHFBIAKZSA-N	169.146	0.662	0	40	ACAB	
NCc1nc2cccnc2o1	71485436	PCUBSLUYJWWHGH-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
CC[C@H](C)[C@@H](CN)CO	72210237	WBHVSOMGZMDOHJ-BQBZGAKWSA-N	131.219	0.600	0	40	ACAB	
COCC[C@@]1(C(=O)OC)CCNC1	74942246	RQFPHTMKMAWSNB-VIFPVBQESA-N	187.239	0.176	0	40	ACAB	in-vitro
Cn1nc(O)c2cc(C(=O)O)ccc21	76191148	JYTUNGOGVXLROV-UHFFFAOYSA-N	192.174	0.977	0	40	ACAB	
C[C@@H]1CCC[C@H](CN)N1	78725089	WHLLXSYTXPBWIW-RNFRBKRXSA-N	128.219	0.476	0	40	ACAB	
CC(=O)N1CCC[C@@H](CNC2CC2)C1	79437499	GGHUJLJGKOTOCN-JTQLQIEISA-N	196.294	0.997	0	40	ACAB	
Cn1cc2c(n1)CCC[C@H]2N	82408046	NKDOKIULLAFEID-SSDOTTSWSA-N	151.213	0.756	0	40	ACAB	in-vitro
Nc1c(O)cccc1C=O	82410838	TZTQYDXLYLAILR-UHFFFAOYSA-N	137.138	0.787	0	40	ACAB	
COc1ccn2ncnc2c1	95629641	JMNQZYHWXSXOEX-UHFFFAOYSA-N	149.153	0.738	0	40	ACAB	
C[C@@]12C[C@H](C(=O)O)N[C@@H]1CCCC2=O	95951551	OVBXFGSTJULYNF-BRDIYROLSA-N	197.234	0.561	0	40	ACAB	
O[C@@H]1CCCCn2cnnc21	96509920	NKEIENFAPPVCPB-ZCFIWIBFSA-N	153.185	0.495	0	40	ACAB	
CN(C)C[C@@]12CNC[C@@H]1C2	104675174	PSMWJTKRIHUPJA-JGVFFNPUSA-N	140.230	0.158	0	40	ACAB	
O=C(O)[C@H]1CCN[C@@H](C2CC2)C1	107331766	OAVOOMPWOLUALN-JGVFFNPUSA-N	169.224	0.849	0	40	ACAB	
CCNCC(=O)C1CC1	168889986	KGHHTWIJBBIRHY-UHFFFAOYSA-N	127.187	0.575	0	40	ACAB	
Cn1ccc2c(=O)[nH]cc(C(=O)O)c21	204045537	DQKMJDJGXDKHRH-UHFFFAOYSA-N	192.174	0.565	0	40	ACAB	
CC(=N)S[C@H]1CCS(=O)(=O)C1	217376340	PPKGEBMPQLJCKF-LURJTMIESA-N	193.293	0.904	0	40	ACAB	
O=C(O)C[C@@]1(F)CCNC1	221149081	ZQVXKMMEYHEJLZ-LURJTMIESA-N	147.149	0.163	0	40	ACAB	
CON(C)C(=O)[C@@H]1COC[C@@H]1C	256052423	NFRVYWBMUASWCM-NKWVEPMBSA-N	173.212	0.289	0	40	ACAB	
CC(=O)c1cnc(NN)nc1C	1589245	QYDALMMTLZBJFX-UHFFFAOYSA-N	166.184	0.273	0	40	ACAB	
NC(=O)N[C@H]1C[C@@H]2CC[C@H]1C2	1668089	XUFVQYYHZUXUKV-VQVTYTSYSA-N	154.213	0.843	0	40	ACAB	
C[C@H]1CC[C@](N)(C(=O)O)C1	3650794	APKKGYQCZMFHHP-CAHLUQPWSA-N	143.186	0.589	0	40	ACAB	
CCC[C@H](N)P(=O)(O)O	4283427	UAEPDDGDPAPPHZ-SCSAIBSYSA-N	153.118	0.249	0	40	ACAB	in-vivo
COC(=O)C1=C(C(=O)OC)CCC1	5492406	LFZHQDSHYGXSSO-UHFFFAOYSA-N	184.191	0.813	0	40	ACAB	
CC[C@H](O)CN1CCCC1	6489179	FJRHRYPEAFRRON-QMMMGPOBSA-N	143.230	0.853	0	40	ACAB	
CC[C@@H](C(N)=O)n1cc(C)cn1	12398408	OZLKZWXHLAQFON-ZETCQYMHSA-N	167.212	0.628	0	40	ACAB	
NS(=O)(=O)CCCc1ccccc1	15973899	MCAXOOCHYNKTRY-UHFFFAOYSA-N	199.275	0.908	0	40	ACAB	in-vitro
CC(C)CC(=O)NC1CCNCC1	19260346	IFVOKHUIFYZSKL-UHFFFAOYSA-N	184.283	0.901	0	40	ACAB	
CC[C@@H](C)[C@H](N)C(=O)N(C)C	19518788	BBURRWZXFUJMSZ-RQJHMYQMSA-N	158.245	0.448	0	40	ACAB	
O=C(CC(F)(F)F)N1CCNCC1	22148031	RUISULBDMIMYAZ-UHFFFAOYSA-N	196.172	0.371	0	40	ACAB	in-vitro
NC[C@H]1CCC[C@H]1O	32182292	VORALDSQPSWPRK-PHDIDXHHSA-N	115.176	0.106	0	40	ACAB	in-vitro
NC(=O)CCc1ccccn1	34224770	IYOIBZYIRXERTL-UHFFFAOYSA-N	150.181	0.500	0	40	ACAB	
OCc1cc2n(n1)CCCO2	36472944	VHJUJFCWUIQFGV-UHFFFAOYSA-N	154.169	0.158	0	40	ACAB	
Cc1oc(=O)cc(O)c1C	38220192	FADNXPYGPCOODY-UHFFFAOYSA-N	140.138	0.962	0	40	ACAB	
CC(=O)C/C=C\C(=O)O	39068346	XQAHOFAHGMZYNU-RQOWECAXSA-N	128.127	0.606	0	40	ACAB	
Cc1ccc(OCCO)cn1	39089214	ZVJVJRIIHWLXEH-UHFFFAOYSA-N	153.181	0.761	0	40	ACAB	
COC(=O)[C@@H](O)c1cccc(O)c1	50974500	RVYFNXLEGMCKGN-QMMMGPOBSA-N	182.175	0.599	0	40	ACAB	
COC(=O)Cc1ccn[nH]1	58037918	PBWIWDDODPODHV-UHFFFAOYSA-N	140.142	0.125	0	40	ACAB	in-vitro
C[C@@]1(O)CCCC[C@H]1N	60166802	GOMUTBIHKDUNDP-RNFRBKRXSA-N	129.203	0.639	0	40	ACAB	
CC1=C[C@@H]2C(=O)NC=N[C@@H]2S1	66323391	YTFKDBYDGNHOSM-IYSWYEEDSA-N	168.221	0.737	0	40	ACAB	
C[C@H]1CN(C)CC[C@@H]1N1CCNCC1	73653700	YUGJABFUFIIICU-QWRGUYRKSA-N	197.326	0.232	0	40	ACAB	
C1C[C@@H]2OCC[C@H]2CN1	76571611	TXUAGBMPDJZPAN-BQBZGAKWSA-N	127.187	0.385	0	40	ACAB	in-vitro
CN(C[C@@H]1CCCN1CCO)C1CC1	79418891	VSQQAFZYTYJEEV-NSHDSACASA-N	198.310	0.537	0	40	ACAB	
CON(C)C(=O)c1cncnc1	80443504	MSEDKFGMGPCVAF-UHFFFAOYSA-N	167.168	0.110	0	40	ACAB	in-vitro
CC(C)(C)C(=O)C[C@@H](N)C(=O)O	82164298	CUZGPBLINPRZQL-RXMQYKEDSA-N	173.212	0.404	0	40	ACAB	in-vitro
NCc1cn2ccc(C(=O)O)cc2n1	82889100	MDNFFDRUKIXSFB-UHFFFAOYSA-N	191.190	0.491	0	40	ACAB	
C1CN[C@H]2CCO[C@H]2C1	83267375	GZJVTAUEKSQLNO-BQBZGAKWSA-N	127.187	0.527	0	40	ACAB	
O[C@H]1COC[C@@H]1c1ccco1	85398603	SWKCMSYLHLXADV-BQBZGAKWSA-N	154.165	0.754	0	40	ACAB	
O=C(O)c1ccc(OC2COC2)cn1	85652911	CNFWMQCBZFVFJW-UHFFFAOYSA-N	195.174	0.557	0	40	ACAB	
CNC[C@@H](O)C1CCC1	87586248	JZZNCFCHUBZZOD-SSDOTTSWSA-N	129.203	0.367	0	40	ACAB	
COC(=O)c1ncsc1N	88189761	OTNJGCAOEGZZMM-UHFFFAOYSA-N	158.182	0.512	0	40	ACAB	in-vitro
OCc1ccnc(F)c1F	96102665	LRNHJBKOBOVSME-UHFFFAOYSA-N	145.108	0.852	0	40	ACAB	
CSc1nnc(CO)n1CC1CC1	96530455	APRWUCPCPZKTMW-UHFFFAOYSA-N	199.279	0.902	0	40	ACAB	
Cn1c(S)nnc1-c1cn[nH]c1	96868775	YZJFNMFAAOOCTP-UHFFFAOYSA-N	181.224	0.494	0	40	ACAB	
O[C@H]1CC[C@@H]2C[C@@H]1CN2	144095154	NVKHMNYOEYNRHY-QYNIQEEDSA-N	127.187	0.119	0	40	ACAB	
CCS(=O)(=O)[C@H]1C[C@@H]1C(N)=S	217973012	ZETXHXRYHDLLBT-WHFBIAKZSA-N	193.293	0.096	0	40	ACAB	
Nc1ccc2onc(CO)c2c1	238624988	MXCYEJRKORUHKJ-UHFFFAOYSA-N	164.164	0.902	0	40	ACAB	
C[C@H]1CC(=O)NCC(C)(C)N1	242498626	HKNBIPSIEYGAMV-LURJTMIESA-N	156.229	0.263	0	40	ACAB	
CON(C)C(=O)[C@H]1C[C@@H](C)CO1	256050150	CXYZOIUKEBKMGV-RNFRBKRXSA-N	173.212	0.431	0	40	ACAB	
C[C@@H]1C[C@@H](O)C=C[C@H](O)C=CC(=O)O1	308586448	MKPZLFSGCUYQEY-VGMNWLOBSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
c1ccc(OC2COC2)nc1	585654960	ONSDOUDNEQXVQG-UHFFFAOYSA-N	151.165	0.859	0	40	ACAB	
CO[C@@H]1CC[C@]12CCNC2	606302443	ONLQMNCTCLJENW-HTQZYQBOSA-N	141.214	0.775	0	40	ACAB	
Nc1ccc2[nH]cc(O)c(=O)c2c1	685937807	SNIXMFXCQWTJTN-UHFFFAOYSA-N	176.175	0.816	0	40	ACAB	
O=C(O)n1nc2ccccc2n1	377792	YZTMOGYVIQNRMK-UHFFFAOYSA-N	163.136	0.957	0	40	ACAB	
COCC(=O)CP(=O)(OC)OC	1615934	SMGURJQPNXWSTL-UHFFFAOYSA-N	196.139	0.688	0	40	ACAB	
C[C@@H]1C[C@@H](C)C(=O)NC1=O	1657462	ZEXPHTSQVNXUCZ-RFZPGFLSSA-N	141.170	0.305	0	40	ACAB	
CC[C@@H](C(=O)O)C(C)(C)O	2033559	DIRHXPGALYKHLU-YFKPBYRVSA-N	146.186	0.868	0	40	ACAB	
Cc1nc2sccc2c(=O)n1N	4205598	GXLARADPXGNYDS-UHFFFAOYSA-N	181.220	0.480	0	40	ACAB	in-vitro
NCCc1nnc2ccccn12	4206680	FKNUBXUNMZSEDM-UHFFFAOYSA-N	162.196	0.231	0	40	ACAB	in-vitro
O=C1C[C@@H]2CCC[C@H](C1)N2O	5134502	KCMINNPTGLFCCL-KNVOCYPGSA-N	155.197	0.962	0	40	ACAB	
CC(C)CCNC(=O)[C@@H](C)O	5453592	FJTCBOATESQWLF-SSDOTTSWSA-N	159.229	0.530	0	40	ACAB	
NCCn1cnc2c(S)ncnc21	6585420	UTBKZALEWNTDRZ-UHFFFAOYSA-N	195.251	0.074	0	40	ACAB	
Cn1nccc1COCC(=O)O	12398857	PZPZPYKHTXLPNO-UHFFFAOYSA-N	170.168	0.021	0	40	ACAB	in-vitro
O=c1cnnc(Nc2ccccc2)[nH]1	13521788	XJANMFIZMSJZEJ-UHFFFAOYSA-N	188.190	0.909	0	40	ACAB	
C[C@H]1Cn2ccnc2CN1	18554790	DCGNLBKPBVLWGE-LURJTMIESA-N	137.186	0.375	0	40	ACAB	
NC(=S)CCN1CCCC1	19487438	QYOZQYAKXVBNDX-UHFFFAOYSA-N	158.270	0.758	0	40	ACAB	
Cc1ccccc1C[C@H](N)CO	20268016	YVWFFJRQKHLWQV-JTQLQIEISA-N	165.236	0.857	0	40	ACAB	in-vitro
CO[C@@H]1CC[C@@H]2N[C@@H](C)[C@@H](C)N[C@@H]2C1	22579502	FIIRMXFKHUDFRC-UNQZSWDGSA-N	198.310	0.892	0	40	ACAB	
Cc1nnc2ccncc2n1	26498077	RYAFSYUBWRLFHS-UHFFFAOYSA-N	146.153	0.728	0	40	ACAB	
O=C1CCC2(C1)OCCO2	34143884	CAJRFMICEAJKGW-UHFFFAOYSA-N	142.154	0.483	0	40	ACAB	
CC(C)(CO)C1OCCO1	34375759	HFMOBKBIBPODDD-UHFFFAOYSA-N	146.186	0.378	0	40	ACAB	
C[C@@H](O)CNC(=O)c1ccc[nH]1	35116179	CQEQOXBEAGMSQU-ZCFIWIBFSA-N	168.196	0.125	0	40	ACAB	
COC(=O)CCCCCNC(N)=O	35161619	IYWGYAPJMLEBFK-UHFFFAOYSA-N	188.227	0.388	0	40	ACAB	
NC[C@@H](N)c1cc(F)ccc1F	35676912	UJFIHCHNJFKTJQ-MRVPVSSYSA-N	172.178	0.923	0	40	ACAB	
Cc1cccc([C@@H](N)CN)c1	35677073	KSGIWSUMFUGARX-VIFPVBQESA-N	150.225	0.954	0	40	ACAB	
COC(=O)Cc1ncc[nH]1	35881845	SXDQVXFVMMLCCV-UHFFFAOYSA-N	140.142	0.125	0	40	ACAB	in-vitro
Cc1nc(CN2CCC[C@H](N)C2)no1	41029921	KMPWQEFTHIBTNR-QMMMGPOBSA-N	196.254	0.301	0	40	ACAB	
COC(=O)[C@H](C)NC(=O)NC(C)C	42337753	FNOAQVABUIHFIF-LURJTMIESA-N	188.227	0.256	0	40	ACAB	biogenic
OC[C@@H]1CCCN1c1cnccn1	42434684	RLZSMOJZUOCQAC-QMMMGPOBSA-N	179.223	0.438	0	40	ACAB	
CC(C)CN[C@H]1CCCNC1	43323703	VPMHSGIKZYHJFA-VIFPVBQESA-N	156.273	0.984	0	40	ACAB	
Cc1cc(N(C)CC(=O)O)ncn1	48568205	UWIJZMQRAOMAMY-UHFFFAOYSA-N	181.195	0.306	0	40	ACAB	
O=C1NC(=O)c2cc(F)ccc21	66339006	DVDRUQOUGHIYCB-UHFFFAOYSA-N	165.123	0.709	0	40	ACAB	in-vitro
CN1CCC(CC(=O)NC2CC2)CC1	74920886	QXYQZRBWKARYIJ-UHFFFAOYSA-N	196.294	0.997	0	40	ACAB	
O=C1CCC[C@@]12CCCN2	76573841	LTOHVYIUHGWICI-MRVPVSSYSA-N	139.198	0.862	0	40	ACAB	
COCc1nnc([C@@H]2CCCN2)o1	77010951	APMOXKQVEUDTJH-LURJTMIESA-N	183.211	0.641	0	40	ACAB	
CC(=O)N[C@H]1CCC[C@@H]1O	82224840	WGWDTEAABXNFMD-BQBZGAKWSA-N	143.186	0.036	0	40	ACAB	
Cc1cc(N(C)C)nc(NN)n1	82707656	QKMHJTMBCNUSHA-UHFFFAOYSA-N	167.216	0.137	0	40	ACAB	
COc1nc(C(=O)O)ccc1F	82855350	LBJRFCWLJLGCIV-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	
C[C@@H]1CN([C@@H]2CC[C@@H]2C(=O)O)CCO1	87920181	JTNPODXSHIFYSQ-HRDYMLBCSA-N	199.250	0.570	0	40	ACAB	
O[C@H]1CCN[C@@H]1Cc1ccccc1	107165891	FLYGBVQBEQQUPQ-MNOVXSKESA-N	177.247	0.952	0	40	ACAB	
C1=C(N2CCOCC2)COCC1	114748118	VYKGOZPSSRWSOR-UHFFFAOYSA-N	169.224	0.623	0	40	ACAB	
NCc1ccn2nccc2n1	118233373	AHXNAGGDXDKASM-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
CC[C@@H](C(=O)O)n1nc(N)cc1C	238854046	MIVJWJLCKXANLL-LURJTMIESA-N	183.211	0.809	0	40	ACAB	
C[C@H]1CCC[C@@H](N)C(=O)N1	257197895	MRSIEAYNRACDJS-NTSWFWBYSA-N	142.202	0.002	0	40	ACAB	
CO[C@H]1CCO[C@]2(CCCNC2)C1	409433392	MSGJQILAIRNFDY-VHSXEESVSA-N	185.267	0.934	0	40	ACAB	
O[C@H]1CC[C@@H]1NCC1CC1	575537333	GZDYWHBGPAOHQG-YUMQZZPRSA-N	141.214	0.509	0	40	ACAB	
OC1(CN2CCCNCC2)CCC1	575595692	TXKIPLUDEKJAMD-UHFFFAOYSA-N	184.283	0.197	0	40	ACAB	
c1cnc(OC2COC2)nc1	585653183	AWSNMHBWHAWHPL-UHFFFAOYSA-N	152.153	0.254	0	40	ACAB	
CCOC(=O)[C@H]1C[C@]1(C)OC(C)=O	1681266	BYHJWLVRFNSWOQ-APPZFPTMSA-N	186.207	0.891	0	40	ACAB	
CC(C)C(=O)OCCCO	1705416	BYSIMEBHZXYDGO-UHFFFAOYSA-N	146.186	0.568	0	40	ACAB	
CC[C@@]1(C)N[C@H](C(=O)O)CS1	5180969	HKDAFCRJEPXVCP-FSPLSTOPSA-N	175.253	0.902	0	40	ACAB	
CC1(C)COC(=O)O1	5454590	PUEFXLJYTSRTGI-UHFFFAOYSA-N	116.116	0.932	0	40	ACAB	in-vitro
CCS(=O)(=O)N1CCCCC1	6048718	GZJHPGLSIOWQJE-UHFFFAOYSA-N	177.269	0.822	0	40	ACAB	
C[C@H](Sc1nncn1C)C(=O)O	6175328	XCOHBZMWQFIYRS-BYPYZUCNSA-N	187.224	0.380	0	40	ACAB	in-vitro
Cc1[nH]c(=S)nc(N)c1N	8581585	BGLOHALSDHKLSH-UHFFFAOYSA-N	156.214	0.612	0	40	ACAB	
NCCc1nc(CC(=O)O)cs1	11887429	YBQNHRMXAPVPIZ-UHFFFAOYSA-N	186.236	0.271	0	40	ACAB	in-vitro
CCCNC(=O)Cc1csc(N)n1	11920140	BZUSHCNFBYZIHG-UHFFFAOYSA-N	199.279	0.794	0	40	ACAB	in-vitro
NCCNC(=O)c1cccc(F)c1	13834262	WXTZNHBYJDJCNB-UHFFFAOYSA-N	182.198	0.514	0	40	ACAB	
CCCCNc1cc(=O)nc(N)[nH]1	16991229	NAOWMPHYJCDPFA-UHFFFAOYSA-N	182.227	0.564	0	40	ACAB	
Nc1ccc(F)c(N2CCNC2=O)c1	20213168	KLVNZESOIPTYCK-UHFFFAOYSA-N	195.197	0.938	0	40	ACAB	in-vitro
C/C=C(/C(=O)O)N1C(=O)C=C(C)C1=O	31161061	NFDKQFGUQFNACT-UTCJRWHESA-N	195.174	0.290	0	40	ACAB	biogenic,in-vitro
CN1C(=O)[C@H](N)CCc2ccccc21	34188485	RMKCDKXXFTYREG-SECBINFHSA-N	190.246	0.923	0	40	ACAB	in-vitro
CN(C)CN1C(=O)CSC1=O	34863699	AJIZVLLALNYGJB-UHFFFAOYSA-N	174.225	0.201	0	40	ACAB	
CNC(=O)c1ccc(C(=O)O)nc1	35185858	WQEOSYMENPCTCC-UHFFFAOYSA-N	180.163	0.139	0	40	ACAB	
CN(C)C(=O)c1cn[nH]c1	36165919	XHOFWFVNVHZGMB-UHFFFAOYSA-N	139.158	0.112	0	40	ACAB	in-vitro
CN(C)CCNCc1ccnn1C	36901020	UFLMFJYCHIDKMM-UHFFFAOYSA-N	182.271	0.071	0	40	ACAB	
CC(C)C[C@@](C)(N)C(N)=O	37870568	FTJJDCJLMLWWPS-SSDOTTSWSA-N	144.218	0.235	0	40	ACAB	in-vitro
CC(C)(C)n1[nH]c(=O)cc1N	40907098	BROXQDABYJKKCG-UHFFFAOYSA-N	155.201	0.514	0	40	ACAB	in-vitro
C[C@H](C(=O)N(C)C)n1cccn1	41367189	POSRIIMBWPIZLV-SSDOTTSWSA-N	167.212	0.532	0	40	ACAB	
C[C@H](C(=O)O)c1cnn(C)c1	44497281	RAVRFCWUMKSDAN-YFKPBYRVSA-N	154.169	0.608	0	40	ACAB	
O=C(C[C@@H]1CCCNC1)NC1CC1	54305479	QCWJMAPGSFNCBX-QMMMGPOBSA-N	182.267	0.655	0	40	ACAB	
O[C@H]1CCN(CC2CC2)C1	61708282	RHDBNZQLTMCVIW-QMMMGPOBSA-N	141.214	0.463	0	40	ACAB	
CC1(C)[C@H](O)C[C@H]1O	80557401	CREZVKNYLKCGGU-RFZPGFLSSA-N	116.160	0.138	0	40	ACAB	in-vitro
CN1CCC(N2CC(C(=O)O)C2)CC1	83416535	QNZBXHNHYFRAFX-UHFFFAOYSA-N	198.266	0.097	0	40	ACAB	
CNC(=O)[C@]12CC[C@H](C[C@H]1O)C2(C)C	85385749	CGAYPKCQMAMDCV-XLDPMVHQSA-N	197.278	0.920	0	40	ACAB	
C[C@@H]1OCC[C@@H]1NCc1ccnn1C	95431681	DCKMTJMDQQJKPF-WPRPVWTQSA-N	195.266	0.687	0	40	ACAB	
CCOC(=O)CC(=O)c1cncn1C	96034556	PJUDNLZDECAGKB-UHFFFAOYSA-N	196.206	0.556	0	40	ACAB	in-vitro
Nc1ccnc(N2CCOCC2=O)c1	199778774	WCFWEOPTJMMRTC-UHFFFAOYSA-N	193.206	0.027	0	40	ACAB	
CCC[C@H]1C[C@@H](O)[C@@H](C)N1	217870029	QNAXHLUKZMFBNY-GJMOJQLCSA-N	143.230	0.898	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2CC(=O)N(C)[C@H]1C2	225802699	CJEFZYLOPXMVPG-RNJXMRFFSA-N	197.234	0.416	0	40	ACAB	
Cn1cccc2c(CN)cnc1-2	390822734	IINVQVRISOAKPI-UHFFFAOYSA-N	161.208	0.984	0	40	ACAB	
NC(=S)[C@@H]1CCc2c[nH]nc2C1	575422209	AMFJSGSFHSONPJ-RXMQYKEDSA-N	181.264	0.801	0	40	ACAB	
CN1C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C[C@H]1[C@@H]2C3	950757563	VMINNTANJHRAAB-DMHSOCPYSA-N	195.218	0.184	0	40	ACAB	
OC[C@]12CCCN1C[C@H](F)C2	1857792861	QAJRFPVPHUYVFE-HTQZYQBOSA-N	159.204	0.555	0	40	ACAB	
NNC(=S)Nc1cccc(O)c1	579078	VNEYQLHWUKJYLQ-UHFFFAOYSA-N	183.236	0.552	0	40	ACAB	
CNC1(C(=O)O)CCCCC1	1571333	HVYIHHARGXZADR-UHFFFAOYSA-N	157.213	0.993	0	40	ACAB	biogenic,in-vitro
C[C@H]1CCC[C@@H]1[C@H](N)C(=O)O	1671920	LWJMUVKUZWQFOY-ACZMJKKPSA-N	157.213	0.835	0	40	ACAB	
O[C@@H]1C[C@H]2C=C[C@@H]1C2	1681830	MKOSBHNWXFSHSW-RRKCRQDMSA-N	110.156	0.943	0	40	ACAB	
C[C@@H](O)CSC[C@@H](C)O	1712619	WGLYLHNRGWWZMW-PHDIDXHHSA-N	150.243	0.481	0	40	ACAB	
OCC1(c2ccncc2)OCCO1	13208347	NETSEQOOMNUTNJ-UHFFFAOYSA-N	181.191	0.274	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@@H](C)N1	14593205	SIHWTRLYXYEMIA-RQJHMYQMSA-N	157.213	0.690	0	40	ACAB	
Nc1ccn([C@H]2CCCO2)c(=O)n1	17419789	CTIVCNGEHALOLD-SSDOTTSWSA-N	181.195	0.135	0	40	ACAB	
Cn1cccc1[C@@H]1C[C@H]1N	19116473	URBVCLCWLQZSFF-RNFRBKRXSA-N	136.198	0.840	0	40	ACAB	
NNCCc1ccccn1	19168741	WWKALNAVPDQUTG-UHFFFAOYSA-N	137.186	0.087	0	40	ACAB	
C[C@H](OC[C@@H]1CCCO1)C(=O)O	19429969	BNCXIKWGIAISFC-BQBZGAKWSA-N	174.196	0.655	0	40	ACAB	
O=C1[C@@H](O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12	33747985	UDDIWRLVXQHDBU-UOLFYFMNSA-N	150.177	0.368	0	40	ACAB	
CC(=O)CC(=O)[C@H]1CCCO1	37634034	YYDVKDWZJIHSPW-MRVPVSSYSA-N	156.181	0.714	0	40	ACAB	
CCc1cccc(N)c1C(N)=O	38540896	RWMXYYDFQYGDIB-UHFFFAOYSA-N	164.208	0.930	0	40	ACAB	
CC1=NC(=O)C2=CC=NC2=C1	39051113	DYLDCEBYWPBPMQ-UHFFFAOYSA-N	146.149	0.882	0	40	ACAB	
Cc1cnn(C[C@@H]2CCCN2)c1	43496132	HXOWPAAOYNLRFH-VIFPVBQESA-N	165.240	0.944	0	40	ACAB	in-vitro
NNc1nc(-c2ccncc2)no1	47844213	YZEYTFZSJSNLAV-UHFFFAOYSA-N	177.167	0.417	0	40	ACAB	in-vitro
CCNC(=O)C[C@@H]1CCCNC1	54290493	FWMLHNSCRHTWHI-QMMMGPOBSA-N	170.256	0.512	0	40	ACAB	
c1cc(OC2CNC2)ccn1	57218567	RLQYIYTUKIVZKO-UHFFFAOYSA-N	150.181	0.432	0	40	ACAB	in-vitro
Cc1ccnc(C(C)(C)N)n1	70948630	WTCZOIZYRADADN-UHFFFAOYSA-N	151.213	0.979	0	40	ACAB	
C[C@H](N)CN1CCN2CCC[C@@H]2C1	72207570	MOJGBJFRYFNLNX-VHSXEESVSA-N	183.299	0.114	0	40	ACAB	
Cn1ncc2cc(CN)cnc21	82582927	DMNAUFDGIJTOTG-UHFFFAOYSA-N	162.196	0.427	0	40	ACAB	
C[C@H](N)c1nncs1	83267432	ZVIWWUPGIAFTQR-VKHMYHEASA-N	129.188	0.558	0	40	ACAB	
CCCc1nn(C)c(N)c1N	85021564	KNDQMBLCHBQXDY-UHFFFAOYSA-N	154.217	0.537	0	40	ACAB	
O=C(O)c1cnn(-c2ccccn2)n1	89261951	ZYEHNVJPUOZROU-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
COC(=O)c1cnc2[nH]ccc2c1N	96321049	WVTPGLYHEXJHEZ-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
NN[C@H]1CCCc2cccnc21	104564585	DWZZFZGWKBMQBB-QMMMGPOBSA-N	163.224	0.922	0	40	ACAB	
CN1CC[C@@H](n2cc(N)cn2)C1	203678589	QQDVZDGMTMHVPZ-MRVPVSSYSA-N	166.228	0.342	0	40	ACAB	
N=C(N)c1coc(Cl)n1	211873167	GDUZEIYATIIDCE-UHFFFAOYSA-N	145.549	0.612	0	40	ACAB	
O=C1C[C@]2(CC[C@H](CO)C2)CN1	215165311	VJTBAEOAOGMCAJ-IONNQARKSA-N	169.224	0.285	0	40	ACAB	
Cc1cccc2c1N(C)C[C@@H](N)[C@H]2O	216593952	VXDMQMUDOSCPPO-KOLCDFICSA-N	192.262	0.806	0	40	ACAB	
C[C@@H]1C[C@@H](O)CN1CCF	217872791	GZQCHPVCZPYNCG-RNFRBKRXSA-N	147.193	0.411	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]12)[C@@H]1C[C@H]31	226629355	RUQZYIRKVNGHEL-NZJLWHDDSA-N	189.214	0.327	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2C[C@H](O)[C@H]1C2	242437504	CDWUOMPODCPJRS-AXMZGBSTSA-N	156.181	0.478	0	40	ACAB	
O=C(O)[C@H]1C[C@@H](CO)C1	257828352	IJDSDHSDNKDDER-SYDPRGILSA-N	130.143	0.090	0	40	ACAB	
COC(=O)c1ncc2n1CCC[C@@H]2O	261302880	RRNYEXBFUBTNHE-ZETCQYMHSA-N	196.206	0.497	0	40	ACAB	
O[C@@H]1COC[C@@H]1N1C[C@H]2CCC[C@@H]2C1	306316459	AZGQECUNPZOWCE-CHWFTXMASA-N	197.278	0.478	0	40	ACAB	
O=C1NCCC[C@H]1Oc1nccs1	585650514	AQJOXKYWICXGBZ-ZCFIWIBFSA-N	198.247	0.801	0	40	ACAB	
O=C(NC1COC1)[C@H]1C[C@H]2C=C[C@H]1C2	634253150	NOWCQAQPZXRAIZ-NRPADANISA-N	193.246	0.714	0	40	ACAB	
O=C(O)c1cc(O)cc2nccn12	953124095	YJOYUOUIDCHXTQ-UHFFFAOYSA-N	178.147	0.738	0	40	ACAB	
COc1ccc(Cl)[n+]([O-])n1	1565783	KGSRLKOUXXYWDD-UHFFFAOYSA-N	160.560	0.377	0	40	ACAB	
CCOC(=O)CCc1cnc[nH]1	1589282	LWHFDBRSCJFSGR-UHFFFAOYSA-N	168.196	0.905	0	40	ACAB	
CCS[C@@H](CC(=O)O)C(=O)O	1644071	QLONCKJHVAADQN-BYPYZUCNSA-N	178.209	0.667	0	40	ACAB	
N[C@@H]1CCCCC[C@H]1CO	4202839	VMTDISKAQUTKLX-JGVFFNPUSA-N	143.230	0.886	0	40	ACAB	in-vitro
OC[C@@H]1C[C@H]2C[C@@H](O)[C@@H]1C2	4972316	DLMWLCJYHLUYST-ULAWRXDQSA-N	142.198	0.386	0	40	ACAB	
CCSc1nnc(CN)o1	8039297	SJLUMKLDEDPDSA-UHFFFAOYSA-N	159.214	0.640	0	40	ACAB	
COc1cc(CCN)cc(O)c1OC	14447749	PDKPJPTZKPCMKR-UHFFFAOYSA-N	197.234	0.911	0	40	ACAB	in-vitro
O=C(O)c1[nH]nc2cccc(O)c12	14984570	XWSXOIGNPIXBHE-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	
CC(=O)c1n[nH]nc1C	16265729	JTVBHYOZWLONDB-UHFFFAOYSA-N	125.131	0.316	0	40	ACAB	
CCOc1nc(O)c(C)c(=O)o1	19205523	OCIIDRXFOVDJND-UHFFFAOYSA-N	171.152	0.448	0	40	ACAB	
CC(C)C(=O)N[C@@H]1CCCNC1	19384801	LUQMAIJPUJURSU-MRVPVSSYSA-N	170.256	0.511	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=O)[C@H]1CCCN1	19409678	MUVJYDKFWDAROM-HTQZYQBOSA-N	170.256	0.653	0	40	ACAB	
CN1CCN(C[C@H]2CCCCN2)CC1	19512301	QQUUWDIEAUEONP-LLVKDONJSA-N	197.326	0.376	0	40	ACAB	
c1ccc(C[C@@H]2CNCCOC2)nc1	19686868	RMIMCCXJWNEGHK-SNVBAGLBSA-N	192.262	0.860	0	40	ACAB	
COc1cccc2c1[C@@H](O)[C@H](N)C2	19795395	AIXHWDZSPXQICF-XCBNKYQSSA-N	179.219	0.612	0	40	ACAB	
NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1	21351189	RAVIVYHUYHDADD-SSDOTTSWSA-N	196.250	0.263	0	40	ACAB	
CCOC(=O)C=CN1CCOCC1	33946220	DZTFOBJTWGCIFC-UHFFFAOYSA-N	185.223	0.395	0	40	ACAB	
CN1C(=O)[C@H](N)[C@H]1c1ccccc1	34223866	WSZGYCUJTYMCTB-RKDXNWHRSA-N	176.219	0.527	0	40	ACAB	
Nc1cccnc1N1CCC[C@H](O)C1	35612371	VZBMJPIPDWKADV-QMMMGPOBSA-N	193.250	0.625	0	40	ACAB	
Cn1cccc1CCO	36419605	OWUIUYMLDSTENT-UHFFFAOYSA-N	125.171	0.560	0	40	ACAB	in-vitro
Cn1cc(C(=O)O)cc1C=O	39062365	DBEZNHMVSOQGFL-UHFFFAOYSA-N	153.137	0.536	0	40	ACAB	
COCCn1nccc1N	39118690	IRUSJUMBDXURDI-UHFFFAOYSA-N	141.174	0.112	0	40	ACAB	
N[C@@H]1Cc2ccccc2C[C@H]1O	39136177	DZFUCWJCVNOGJS-NXEZZACHSA-N	163.220	0.473	0	40	ACAB	
CN(C)[C@H](CO)c1cccnc1	41168047	OBIRRVBGIRVTSV-SECBINFHSA-N	166.224	0.677	0	40	ACAB	
CN[C@H](COC(C)(C)C)C(=O)O	45474348	DLTSMSCPUUWYDX-ZCFIWIBFSA-N	175.228	0.474	0	40	ACAB	
CC(C)(C)[C@@]1(O)CCNC1	62716686	NWJWKBSTUFVBQB-MRVPVSSYSA-N	143.230	0.757	0	40	ACAB	
OC[C@H]1CC[C@@H](C(F)(F)F)N1	71372625	UWDMCBJHCVCBFY-UHNVWZDZSA-N	169.146	0.662	0	40	ACAB	
COCc1cc(CO)n[nH]1	72226151	MHWXQEPTCMWOMR-UHFFFAOYSA-N	142.158	0.048	0	40	ACAB	
OCC(CO)c1ccc(O)cc1	78220082	OHQCBEWNAYWDNA-UHFFFAOYSA-N	168.192	0.460	0	40	ACAB	
CN1CCC[C@@H](OCCN)C1	79390737	GABZQTXLQXFEEZ-MRVPVSSYSA-N	158.245	0.056	0	40	ACAB	
Cc1ncncc1CN	82411612	GBOITEPHVJPFIU-UHFFFAOYSA-N	123.159	0.244	0	40	ACAB	in-vitro
c1c[nH]c([C@H]2CCNC2)n1	82837019	MFPWCWPABOEDFM-LURJTMIESA-N	137.186	0.487	0	40	ACAB	
c1nc([C@H]2CCNC2)no1	83267588	DTAFNVJRXJKUTM-YFKPBYRVSA-N	139.158	0.147	0	40	ACAB	
N[C@@H]1CC[C@@]2(CNC(=O)C2)C1	84328723	XUCBMCRXSKDETF-HTRCEHHLSA-N	154.213	0.004	0	40	ACAB	
Nc1nccc(N2CCC[C@H]2CO)n1	87821310	PGCYINCTQUTZAI-ZETCQYMHSA-N	194.238	0.020	0	40	ACAB	in-vitro
CCN(C(=O)O)C(C)(C)CO	90449637	OYWXNHJCLIADOO-UHFFFAOYSA-N	161.201	0.757	0	40	ACAB	
CO[C@@H](CCSC)C(=O)O	90557171	WICHYTQYSBNZQN-YFKPBYRVSA-N	164.226	0.839	0	40	ACAB	
O=Cc1cnc2c(c1)CCN2	95748733	WDCDJISBMKFULP-UHFFFAOYSA-N	148.165	0.862	0	40	ACAB	
O[C@H](c1ncc[nH]1)C1CCNCC1	96034507	SGVSDXUFVJGQOJ-QMMMGPOBSA-N	181.239	0.443	0	40	ACAB	in-vitro
C/C(N)=C\C(N)=S	100092243	IJUDUPSHUGIGMT-NSCUHMNNSA-N	116.189	0.135	0	40	ACAB	
COC(=O)[C@H]1N[C@@H]2CC[C@@H]1C2	100387009	HPVCCAYXVXMOOP-QYNIQEEDSA-N	155.197	0.300	0	40	ACAB	
O=C1NC(=O)[C@H](c2cccs2)N1	100633572	XQZQMAOUAIJWOX-YFKPBYRVSA-N	182.204	0.629	0	40	ACAB	
C[C@H]1CN(C2CC2)C[C@H]1N	101662112	KJSCOXHVQCIXQY-POYBYMJQSA-N	140.230	0.428	0	40	ACAB	in-vitro
CN[C@@H]1CCC[C@H]1N	104594569	NVCOVOPUIYCNSW-PHDIDXHHSA-N	114.192	0.086	0	40	ACAB	
N[C@H]1C[C@@H]2CC[C@@H]1[C@@H]2C(=O)O	216499172	ADRXIUGRBQVNBG-ZTYPAOSTSA-N	155.197	0.444	0	40	ACAB	
O=C(NC12CC(O)(C1)C2)C(F)(F)F	219711330	UOIUDAQSSVBLEB-UHFFFAOYSA-N	195.140	0.332	0	40	ACAB	
COC(=O)[C@H]1CN2CCC[C@H]2CO1	238850469	BTQWSGIBAROLHY-JGVFFNPUSA-N	185.223	0.023	0	40	ACAB	
CC[S@@](=N)(=O)c1cnn(C)c1	256052116	LZDVXDDHQBTPPJ-LLVKDONJSA-N	173.241	0.846	0	40	ACAB	
CCOC(=O)O[C@H](C)C(=O)OC	1698674	QTFNQMFEHUAHPP-RXMQYKEDSA-N	176.168	0.721	0	40	ACAB	
COC(=O)c1ccccc1NCCO	1701513	AXFCSUUUBXBWSN-UHFFFAOYSA-N	195.218	0.877	0	40	ACAB	
O=C1CO[C@H]2CCCC[C@H]2O1	1704532	HZRVTVILNBLFQI-NKWVEPMBSA-N	156.181	0.871	0	40	ACAB	
CC1=C(C)[C@@](C)(O)[C@@]1(C)N	1709968	CHXIILPCVJVNOX-JGVFFNPUSA-N	141.214	0.805	0	40	ACAB	
COC(=O)CNC(=O)c1cccs1	3330783	GCYJJPOBYJQNHH-UHFFFAOYSA-N	199.231	0.651	0	40	ACAB	
O=C(O)C[C@@H](O)c1ccc(O)cc1	3651629	AKWHTKRUNUYXDS-MRVPVSSYSA-N	182.175	0.900	0	40	ACAB	
CCCc1cc(=O)[nH]cn1	15829131	QQFOXWFPCYCCJS-UHFFFAOYSA-N	138.170	0.722	0	40	ACAB	
N=C1CSC(N2CCOCC2)=N1	16138181	PFGDZRUPIXCRJG-UHFFFAOYSA-N	185.252	0.399	0	40	ACAB	
NNCCCOc1ccccc1	19167931	HSCZQRYUSCLPKK-UHFFFAOYSA-N	166.224	0.919	0	40	ACAB	in-vitro
COCCOc1cc(C(=O)O)ccn1	19813024	VGBPUMOJCXEQQV-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	in-vitro
CCC[C@H](C)C(=O)NCCN	20251697	ZRLJSEFCLATEBN-ZETCQYMHSA-N	158.245	0.498	0	40	ACAB	in-vitro
CC(C)C1=NO[C@H](CN)C1	20439521	YGWFIJQFVZPVGH-LURJTMIESA-N	142.202	0.746	0	40	ACAB	
CC(=O)[C@@H]1CC[C@](C)(O)CC1=O	31649534	BKTGPEHJESRHLA-CBAPKCEASA-N	170.208	0.696	0	40	ACAB	
N[C@H](Cc1ccccc1)[C@@H](O)CF	34091698	JUINQVUTGQDCGQ-ZJUUUORDSA-N	183.226	0.887	0	40	ACAB	
C=C(OC)C(=O)O	34598827	LQAQMOIBXDELJX-UHFFFAOYSA-N	102.089	0.231	0	40	ACAB	
C[C@H](N)c1n[nH]c(-c2cnccn2)n1	34797557	VPKKTCYNHHYISW-YFKPBYRVSA-N	190.210	0.281	0	40	ACAB	
O=C1CSC(NC2CC2)=N1	36613064	ZLZWCDMDRRWLKC-UHFFFAOYSA-N	156.210	0.368	0	40	ACAB	in-vitro
Nc1cccc([C@H]2CNCCN2)c1	39114029	DWGPGDDOMABLQW-SNVBAGLBSA-N	177.251	0.503	0	40	ACAB	
COC[C@@H](O)c1cccc(N)c1	47844088	WTTKGMCTZKJJRE-SECBINFHSA-N	167.208	0.949	0	40	ACAB	in-vitro
COc1ncc(-n2cccn2)cc1N	58041622	YMPDFTJOBQPLHJ-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
CN1CCC[C@@]1(C)C(=O)O	66351379	BWNGEDLBTNTBMD-ZETCQYMHSA-N	143.186	0.555	0	40	ACAB	
CON(C)C(=O)CC1CC1	70154667	YZOGROCAAWYRBU-UHFFFAOYSA-N	143.186	0.806	0	40	ACAB	in-vitro
Cc1ccc2oc(=O)n(CCN)c2c1	72398244	DZKCMCDKSNDQOM-UHFFFAOYSA-N	192.218	0.862	0	40	ACAB	
O=C(O)c1csc([C@@H]2CCNC2)n1	83282665	DQPINKNJCGAJMQ-RXMQYKEDSA-N	198.247	0.918	0	40	ACAB	
O=C(O)c1ccnn1CCF	83823373	KIZCLGNKVFCIEC-UHFFFAOYSA-N	158.132	0.551	0	40	ACAB	
CCCCN1CCOC[C@H]1C(=O)O	83876387	GLHXSOLIHYDEJV-QMMMGPOBSA-N	187.239	0.572	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)N1CC[C@H]2N[C@H]2C1	84249183	ZKVNKUWJMSOPPL-SFYZADRCSA-N	198.266	0.968	0	40	ACAB	
COCCCNCc1cnn(C)c1C	86551885	BRNAELZLSQPMPZ-UHFFFAOYSA-N	197.282	0.855	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]1c1nnco1	95532248	QYIUSSDHLYJAKB-WDSKDSINSA-N	182.179	0.736	0	40	ACAB	
O=C(O)c1cc([C@@H]2CCCNC2)n[nH]1	96516117	NTBPBTDPDYEPEM-ZCFIWIBFSA-N	195.222	0.575	0	40	ACAB	
O[C@H]1C[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@@H](O)C[C@H]24)[C@@H]13	104264668	SGJHAJIYHXLQSR-RVWZIBQHSA-N	180.247	0.630	0	40	ACAB	
Nc1nccc2c1NC(=O)C2	148691047	ZOJRRNYZFWDGFG-UHFFFAOYSA-N	149.153	0.158	0	40	ACAB	
CCCn1ccc(=O)[nH]1	168780613	RERVBTFJKXKUPC-UHFFFAOYSA-N	126.159	0.586	0	40	ACAB	
C[C@H]1CC[C@H]1C(=O)N1CCCNCC1	252492049	MBKPKFZFDDEVHC-VHSXEESVSA-N	196.294	0.854	0	40	ACAB	
O[C@H]1CCC2(CC2)NC1	616567996	SPAHPXNPAMEFTR-LURJTMIESA-N	127.187	0.263	0	40	ACAB	
N=C(N)c1ccc2nccnc2c1	1729541	WNYSETOBFXDZSQ-UHFFFAOYSA-N	172.191	0.914	0	40	ACAB	
Cc1nn(C)c(C)c1-n1cnnn1	2786573	NXRBMFWTHVGDFF-UHFFFAOYSA-N	178.199	0.013	0	40	ACAB	
CC(=O)c1c(C)nc(C)nc1N	2952830	XOJARYGWVOTDHI-UHFFFAOYSA-N	165.196	0.878	0	40	ACAB	
ON[C@@H]1CCCC[C@H]1NO	3096943	CALCNVTWOXTNMF-PHDIDXHHSA-N	146.190	0.255	0	40	ACAB	
C[C@H]1CC[C@@](N)(C(=O)O)C1	3650790	APKKGYQCZMFHHP-FSPLSTOPSA-N	143.186	0.589	0	40	ACAB	
O=c1[nH]c2cc3nc[nH]c3cc2[nH]1	6240138	BJZYKUULCLKGPJ-UHFFFAOYSA-N	174.163	0.733	0	40	ACAB	
C[C@](N)(CO)c1ccc(F)cc1	12404947	WJUJJENEORVCQQ-VIFPVBQESA-N	169.199	0.992	0	40	ACAB	
C[C@H](N)C(=O)Nc1nccs1	19482302	QQIDQCPLAQSUOJ-BYPYZUCNSA-N	171.225	0.429	0	40	ACAB	
CNC(=O)CCNCc1cccnc1	19737024	NVWNLSPWFUKHIH-UHFFFAOYSA-N	193.250	0.307	0	40	ACAB	
NC[C@H]1Cc2ccccc2S1(=O)=O	20381009	PSWWOKCPCJRTSF-MRVPVSSYSA-N	197.259	0.344	0	40	ACAB	
CC(C)[C@H](N)CCC(=O)O	26441384	HYYFSIISRIDZPM-ZCFIWIBFSA-N	145.202	0.835	0	40	ACAB	in-vitro
CSCC[C@@H](N)[P@@](C)(=O)O	31861401	OUQYPJOGYALLBV-YFKPBYRVSA-N	183.213	0.925	0	40	ACAB	in-vitro
C[C@H]1CC(=O)N[C@@H]1C	34295384	URLVRPKEOGBFHJ-CRCLSJGQSA-N	113.160	0.531	0	40	ACAB	in-vitro
O=C(O)CO[C@H]1CCCCO1	34498928	JWBQDXPJNGBSDC-ZETCQYMHSA-N	160.169	0.614	0	40	ACAB	
Cc1cc(N)cc(C(=O)O)n1	39057588	CPDXMXLLSHCCFO-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
CC(=O)NC1(CC(=O)O)CCCC1	39125928	VVFHZXYODMIYDM-UHFFFAOYSA-N	185.223	0.910	0	40	ACAB	
O=C(O)C[C@@H]1CCC[C@@H]1O	39275667	WWGSGBFRODAXAP-WDSKDSINSA-N	144.170	0.622	0	40	ACAB	
C[C@H](O)COCC(F)(F)F	44192130	YLLOMQJXZDDAGS-BYPYZUCNSA-N	158.119	0.946	0	40	ACAB	in-vitro
OC[C@@H]1CNC(c2ccccc2)=NO1	57218456	CFFSRARAJZRPKG-VIFPVBQESA-N	192.218	0.329	0	40	ACAB	in-vitro
CN(CCO)CC1CCC1	61480899	HMYKXBUELZWFSR-UHFFFAOYSA-N	143.230	0.711	0	40	ACAB	
CN1CC[C@@H](CN(CCO)C2CC2)C1	79406101	HQMZCWZUCKOTLC-SNVBAGLBSA-N	198.310	0.395	0	40	ACAB	
C1CO[C@H](C2CCOCC2)CN1	82855566	LFAISQIGFHWQKY-VIFPVBQESA-N	171.240	0.401	0	40	ACAB	
Cc1nc([C@@H]2CNCCO2)[nH]c1C	82874226	KLQXMVMPRGBFDF-QMMMGPOBSA-N	181.239	0.687	0	40	ACAB	
Cc1nnc(OC[C@@H]2CCCN2)s1	83585050	NTZMSGGYEPRVBF-ZETCQYMHSA-N	199.279	0.977	0	40	ACAB	
Nc1cnnc(Br)c1	84312680	JWVSPZVKNPWLFS-UHFFFAOYSA-N	174.001	0.821	0	40	ACAB	in-vitro
OC[C@@H]1CCC2(CCNCC2)O1	91305630	UJPIFNDLMZGVGO-QMMMGPOBSA-N	171.240	0.280	0	40	ACAB	
NS(=O)(=O)c1c(O)cccc1F	95723572	KIRDJQNKVXEPTL-UHFFFAOYSA-N	191.183	0.179	0	40	ACAB	
C1C[C@H]2C[C@@H]2CN1	100646475	MZFQJBMXUXJUHF-NTSWFWBYSA-N	97.161	0.616	0	40	ACAB	in-vitro
COC(=O)C1[C@H]2CCC[C@H]1CNC2	108295712	XBIFYKTUOWCUMZ-YUMQZZPRSA-N	183.251	0.795	0	40	ACAB	
O[C@@H]1C[C@@H]2CC[C@@H]1O2	142678716	DXJWCIYSWHNWHQ-JKUQZMGJSA-N	114.144	0.299	0	40	ACAB	
Cc1cnc(N(C)N)c(F)c1	199543298	LKHPHFJYFOKROI-UHFFFAOYSA-N	155.176	0.839	0	40	ACAB	
CCS(=O)(=O)[C@H]1C[C@H]1C(N)=S	217973172	ZETXHXRYHDLLBT-UHNVWZDZSA-N	193.293	0.096	0	40	ACAB	
CCNC(=O)c1cnn(C(C)C)c1N	257952272	SHXWISJEBCDWKM-UHFFFAOYSA-N	196.254	0.796	0	40	ACAB	
Oc1cnn(C(F)F)c1	585142724	NDGHCZUKJTVODX-UHFFFAOYSA-N	134.085	0.984	0	40	ACAB	
Cn1c(O)nnc1-c1cccnc1	585651293	MQNPJLLEVBSDAA-UHFFFAOYSA-N	176.179	0.583	0	40	ACAB	
Cc1cncc(O[C@H]2CCOC2)n1	585651490	OKEFSEFGVLSABV-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
Nc1cc(Cl)nn2cnnc12	1674214	CDCIGRWNHUEEQE-UHFFFAOYSA-N	169.575	0.360	0	40	ACAB	
CC[C@H](C(=O)O)P(=O)(O)O	2390191	PWSXRGRLZKVHLW-GSVOUGTGSA-N	168.085	0.027	0	40	ACAB	
CCCNC(=O)c1c(N)cnn1CC	2537324	QNVNYODNIJXPHA-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	
Cc1cc(O)c(C(=O)O)c(=O)n1C	4751427	YCKHQBWJENFMAH-UHFFFAOYSA-N	183.163	0.098	0	40	ACAB	
O[C@H]1C=CC=C(Cl)[C@H]1O	4978595	CEKJBAXHIQWXBY-NTSWFWBYSA-N	146.573	0.401	0	40	ACAB	in-vitro
CC(C)=C=O	5158489	VDOKWPVSGXHSNP-UHFFFAOYSA-N	70.091	0.784	0	40	ACAB	
Nn1c(S)nnc1-c1ccccn1	5906051	QBQOSTNDZHXSKB-UHFFFAOYSA-N	193.235	0.343	0	40	ACAB	
CC(=O)Nc1nsc(N)n1	6667670	SOXWDJNFKFONRS-UHFFFAOYSA-N	158.186	0.079	0	40	ACAB	in-vitro
Cc1cc(F)c[n+]([O-])c1	8698184	WKDHNNDMEXLPTF-UHFFFAOYSA-N	127.118	0.768	0	40	ACAB	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC1=O	13413542	JDRIJDPCYNFZIT-XVMARJQXSA-N	184.239	0.036	0	40	ACAB	biogenic,in-vitro
N[C@H]1CC(=O)N(c2cccc(F)c2)C1	15014809	HOTFMDGTMULAGL-QMMMGPOBSA-N	194.209	0.890	0	40	ACAB	
Nc1cccc([C@@H](O)CO)c1	34425503	WLEZORZJBMDTIJ-QMMMGPOBSA-N	153.181	0.295	0	40	ACAB	in-vitro
C[C@@H]1CNC(=O)[C@H](C)C1	39120558	JLBSALKQZIWAFD-NTSWFWBYSA-N	127.187	0.779	0	40	ACAB	
Nc1nccc([C@H]2CCCCN2)n1	43673888	UHUZDDYRARRRRT-SSDOTTSWSA-N	178.239	0.873	0	40	ACAB	
CCOC(=O)N1CCC[C@H](CN)C1	44528754	GWJDNJBZAGGGQJ-MRVPVSSYSA-N	186.255	0.814	0	40	ACAB	
COc1ccnc(F)c1C(=O)O	44713438	WHEHLONNPASLOU-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	
CC(C)N(C)C(=O)C1(C(=O)O)CC1	50289702	KHUJCPIZXYPAQU-UHFFFAOYSA-N	185.223	0.718	0	40	ACAB	in-vitro
NC(=O)[C@@H](O)c1ccc(F)cc1F	50976967	XGDXSZLWMNXZJS-ZETCQYMHSA-N	187.145	0.484	0	40	ACAB	
CCOC(=O)c1c(NC)n[nH]c1N	62710838	IOOOQRMRIXGPBU-UHFFFAOYSA-N	184.199	0.210	0	40	ACAB	
O=C(O)[C@@H]1Cc2ccc(O)cc2O1	70453242	VOMGDTBLGJJUAA-QMMMGPOBSA-N	180.159	0.780	0	40	ACAB	
CC[C@](C)(N)c1nc(=O)cc(C)[nH]1	70948738	VBFIBIYVOFAFFD-VIFPVBQESA-N	181.239	0.662	0	40	ACAB	
CC[C@@H]1CCNC(=O)N1	71256452	CJEOGXVBPSWOEN-RXMQYKEDSA-N	128.175	0.468	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H]1C(F)F	71372614	GWUOTCZXZDZSIG-QWWZWVQMSA-N	165.139	0.172	0	40	ACAB	
CNCc1ccnn1C(F)F	72209729	WLIOALRIKMUXBK-UHFFFAOYSA-N	161.155	0.998	0	40	ACAB	
CNCc1ccc(O)nc1C	72224812	HQSYZYAOTOHMAE-UHFFFAOYSA-N	152.197	0.815	0	40	ACAB	
C[C@@H]1CC[C@@H](O)CN1	72231382	UAZCJMVDJHUBIA-PHDIDXHHSA-N	115.176	0.119	0	40	ACAB	in-vitro
Cc1nnc2ccc(CN)cn12	82632559	FRZLAMCVJQUZLE-UHFFFAOYSA-N	162.196	0.496	0	40	ACAB	
Cn1ccnc1[C@@H]1CCNC1	82841083	WGKTZHNTSOLEDU-SSDOTTSWSA-N	151.213	0.497	0	40	ACAB	in-vitro
COc1cccnc1[C@H](O)CN	83270708	DFULQECNEMIRMW-ZCFIWIBFSA-N	168.196	0.082	0	40	ACAB	
NCCOCCC1CC1	83934677	RQEVMIXMWREZAK-UHFFFAOYSA-N	129.203	0.762	0	40	ACAB	
C[C@@H]1CC[C@@H]1CN	85632489	IAYACHHAXQZZTQ-PHDIDXHHSA-N	99.177	0.991	0	40	ACAB	
NCC1([C@@H](O)C2CC2)CC1	96527026	ZNRFRODGXWVJIU-ZETCQYMHSA-N	141.214	0.496	0	40	ACAB	
N[C@@H](C(=O)O)[C@H]1C[C@H]2C=C[C@H]1C2	100913921	IHDSFYHRZSBSGS-DKXJUACHSA-N	167.208	0.611	0	40	ACAB	
O=C1[C@@H]2[C@@H]3C(=O)[C@H]4[C@H]2[C@H]2[C@@H]1[C@@H]3[C@@H]24	104107286	MLZTZTWAMUYKQH-CEKVRSDKSA-N	160.172	0.122	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2CCOC[C@@H]21	110748941	ASUKEWRBGZOLAH-HCWXCVPCSA-N	142.154	0.354	0	40	ACAB	
COP(=O)(OC)N1CC1	139183977	DMHKOPVTCRQVON-UHFFFAOYSA-N	151.102	0.703	0	40	ACAB	
CN1[C@H]2CC(=O)C[C@H]1C2	146872465	DGIUTALLKSLWLD-PHDIDXHHSA-N	125.171	0.422	0	40	ACAB	
COC(=O)[C@H]1CCc2oncc2C1	215359746	CTMIIYPMKOJMDN-LURJTMIESA-N	181.191	0.953	0	40	ACAB	
CCN1C(=O)CC[C@H]1CCC(N)=O	218287596	RWZMLOLITKETQR-SSDOTTSWSA-N	184.239	0.263	0	40	ACAB	
Cc1cc(CO)c(C)n1-n1cnnc1	223698211	MJEQCRQGVJITQX-UHFFFAOYSA-N	192.222	0.500	0	40	ACAB	
N[C@@H]1CC[C@H](C(=O)O)SC1	225799923	WACQAMFGZQBHGU-RFZPGFLSSA-N	161.226	0.294	0	40	ACAB	
CC(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@H]1N2C	255961896	AEVQETQLKSVJET-ZYUZMQFOSA-N	199.250	0.146	0	40	ACAB	
CC[C@@]1(C)C[C@]1(N)CO	256051064	HOJZQYPEWBACFT-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	
CS(=O)(=O)N1C[C@H]2C[C@H]1CS2	306548298	FOZPANAUHAXMQB-NTSWFWBYSA-N	193.293	0.136	0	40	ACAB	
CCn1ncc2c1C[C@H](C(=N)N)CC2	575424504	LUXXPBQWBSROKV-SSDOTTSWSA-N	192.266	0.944	0	40	ACAB	
CC1(C)CC2(CO1)CC(NCCO)C2	924570466	OTRBFORCJYCQCK-UHFFFAOYSA-N	199.294	0.916	0	40	ACAB	
O=C(O)[C@@H]1C[N@]1Cc1ccccc1	1857533450	XUBLCYDJFIPOPZ-ONGXEEELSA-N	177.203	0.955	0	40	ACAB	
NNC(=S)Nc1ccc(F)cc1	164366	HDQJJEUAWXLNCD-UHFFFAOYSA-N	185.227	0.986	0	40	ACAB	in-vitro
CCCOCC(=O)OC	1566419	AVVSSORVCLNBOS-UHFFFAOYSA-N	132.159	0.586	0	40	ACAB	
CCCN[C@H](C)[C@H](C)O	1669846	AGCVGLMUNYEEOA-RQJHMYQMSA-N	131.219	0.755	0	40	ACAB	
CC(=O)Nc1ccc(O)c(N)c1	1847912	ZZLSKMRCEGCSIH-UHFFFAOYSA-N	166.180	0.933	0	40	ACAB	
CCO[C@@H](C)O[C@@H](CO)CCO	2581403	SNYNSRJHDYPCHN-HTQZYQBOSA-N	178.228	0.129	0	40	ACAB	
Clc1nccc(N2CCNCC2)n1	3716156	SFYYCOYORWAGQC-UHFFFAOYSA-N	198.657	0.540	0	40	ACAB	
COCCOCC(C)=O	5377994	MSYGEAQDQJEOCJ-UHFFFAOYSA-N	132.159	0.238	0	40	ACAB	in-vitro
CC[C@@]1(C)COCCN1	11950173	XESSAGYMZVFWNO-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	in-vitro
O=C(O)c1cncnc1N1CCCC1	20385629	WYEKNJCOEKVUOK-UHFFFAOYSA-N	193.206	0.775	0	40	ACAB	
Cc1c(-c2cc(CN)no2)cnn1C	26545438	CZVTYRQQAUVPKB-UHFFFAOYSA-N	192.222	0.842	0	40	ACAB	
CC(=O)N[C@H]1Cc2ccc(N)cc2C1	26895607	IBQMBDAOKKRUDX-NSHDSACASA-N	190.246	0.872	0	40	ACAB	
CN(CC(N)=O)C1CCCC1	32843183	UAHZKFSPRMQRTQ-UHFFFAOYSA-N	156.229	0.346	0	40	ACAB	in-vitro
O=C1[C@H]2O[C@H]2C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12	34114989	CDIVHOHRKOWDBQ-LDGYJWSESA-N	190.198	0.344	0	40	ACAB	
CC[C@H]1CCN[C@@H]1C(=O)O	34199374	UGOPTYHSSLZCIG-WDSKDSINSA-N	143.186	0.459	0	40	ACAB	
CC(C)OC(=O)NC1CCNCC1	34626954	JGTGSYCISOQGQC-UHFFFAOYSA-N	186.255	0.873	0	40	ACAB	
CN(CCC(=O)O)Cc1ccncc1	35207629	UNVITKXYWWBWJQ-UHFFFAOYSA-N	194.234	0.988	0	40	ACAB	
NC[C@H](n1cccn1)C(F)(F)F	37169730	LOJZGVKHBJWXMS-YFKPBYRVSA-N	179.145	0.945	0	40	ACAB	
Cc1ccccc1[C@](C)(N)C(N)=O	37460104	NLVBHPDLCNJNAF-JTQLQIEISA-N	178.235	0.654	0	40	ACAB	
O=C(O)C1(N2CCNCC2)CCCC1	37963322	GQZDCAGCXOATAZ-UHFFFAOYSA-N	198.266	0.289	0	40	ACAB	in-vitro
Cn1c2c(ccc1=O)C(=O)CCC2	38865458	GKMANJNJOGJCNJ-UHFFFAOYSA-N	177.203	0.904	0	40	ACAB	in-vitro
Cn1ncc(O)c(Cl)c1=O	39184759	HTMVVHFEGGKMFN-UHFFFAOYSA-N	160.560	0.139	0	40	ACAB	
CC(=O)OC[C@H]1CCNC1	42768274	MRRHCERDEJCGNH-ZETCQYMHSA-N	143.186	0.159	0	40	ACAB	in-vitro
C[C@H](O)CCN1CCCC1	44115357	SHIIWUKLJUSVHG-QMMMGPOBSA-N	143.230	0.853	0	40	ACAB	
COC(=O)c1cc(C=O)n(C)c1	75555025	KZWOJEVANUUKNM-UHFFFAOYSA-N	167.164	0.624	0	40	ACAB	
CC(C)C1(CN)COC1	76572576	YSFSJQZZESOLCN-UHFFFAOYSA-N	129.203	0.618	0	40	ACAB	
COC1CCC(NCCN)CC1	79391994	VCHGGXYASKOEAO-UHFFFAOYSA-N	172.272	0.492	0	40	ACAB	
CN1CCC[C@H](C(=O)NC2CC2)C1	82299086	FYOMDWWFTRCSKS-QMMMGPOBSA-N	182.267	0.607	0	40	ACAB	
Nc1nc2ccncc2o1	82836824	GQCAQUHOONEWEV-UHFFFAOYSA-N	135.126	0.805	0	40	ACAB	
CSC1(CN)CC1	83484197	XGGSNZZIPYLUBJ-UHFFFAOYSA-N	117.217	0.841	0	40	ACAB	in-vitro
CC(C)(C)C[C@H](CN)CO	84327962	VMJNBUDBCZYBJA-SSDOTTSWSA-N	145.246	0.990	0	40	ACAB	
Cc1cnc(CC(N)=O)s1	85397219	XSESOSFLKLLMCC-UHFFFAOYSA-N	156.210	0.479	0	40	ACAB	
NCCCc1cnc2ncnn2c1	95908663	FRMAJTQNTIPOIK-UHFFFAOYSA-N	177.211	0.016	0	40	ACAB	
O=C1CO[C@@H]2Cc3ccccc3[C@@H]2N1	98088198	ZDUMYQFOYOWXRR-KOLCDFICSA-N	189.214	0.799	0	40	ACAB	
CCOC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1N	100329628	SMNRHCYSKKEJLS-RBXMUDONSA-N	181.235	0.699	0	40	ACAB	
CC(=O)/N=c1\ccc(C)cn1O	100799493	AHNBLXDTBWDKDV-CMDGGOBGSA-N	166.180	0.481	0	40	ACAB	
C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)O	101025904	KJWYPJHLSVXIRM-DKXJUACHSA-N	190.239	0.268	0	40	ACAB	
C1NC[C@@H]2[C@@H]1[C@H]1CC[C@H]2O1	101514897	GPLRZNABQAUBOS-WCTZXXKLSA-N	139.198	0.383	0	40	ACAB	in-vitro
CCC/C(N)=C/C(=O)OC	104595086	GLHATHZBPJZOFM-WAYWQWQTSA-N	143.186	0.802	0	40	ACAB	
Cc1ccn2nc(N)nc2n1	104636446	JVHYVDARZRTLCQ-UHFFFAOYSA-N	149.157	0.015	0	40	ACAB	
C[C@@H](N)c1ccn2cnnc2c1	107315390	PCRBEAIKXQKVOV-ZCFIWIBFSA-N	162.196	0.749	0	40	ACAB	
Nc1cc(-c2ncccn2)no1	130060827	UNNPTMVNMJPGTH-UHFFFAOYSA-N	162.152	0.714	0	40	ACAB	
C[C@H](F)C1CNC1	211588607	WRZWJJCBGOYDEV-BYPYZUCNSA-N	103.140	0.564	0	40	ACAB	
COC(=O)c1cnnc(C)c1	259855368	RPJBIBIPFOVQIE-UHFFFAOYSA-N	152.153	0.572	0	40	ACAB	
CC1(C)OCc2nonc2CO1	409021926	ALWKKIVTHJVHOI-UHFFFAOYSA-N	170.168	0.853	0	40	ACAB	
Cn1c(O)nnc1[C@@H]1CCCO1	585650607	CFCHCNBNNNZKKK-YFKPBYRVSA-N	169.184	0.372	0	40	ACAB	
O=Cc1cccc(S(=O)(=O)O)c1	1640942	MRXZEDMLQMDMGB-UHFFFAOYSA-N	186.188	0.746	0	40	ACAB	
C[C@H](O)C(=O)NCc1ccccc1	1718610	SYZQHWOGYNEXNG-QMMMGPOBSA-N	179.219	0.684	0	40	ACAB	
Cn1cccc1CO	2383102	BHGUSWOZYFZTMG-UHFFFAOYSA-N	111.144	0.517	0	40	ACAB	in-vitro
Nc1cnn(Cn2cc(Cl)cn2)c1	2535132	RVRLAGSICFKOMV-UHFFFAOYSA-N	197.629	0.821	0	40	ACAB	
N[C@H](c1ccccc1)[C@H](O)C(=O)O	2567340	RZARFIRJROUVLM-SFYZADRCSA-N	181.191	0.132	0	40	ACAB	in-vitro
Cc1cc(C)c2c(=O)[nH]n(C)c2n1	3852474	XQCLUVVQJMLNAW-UHFFFAOYSA-N	177.207	0.878	0	40	ACAB	in-vitro
O=C(O)C1=C(C(=O)O)[C@@H]2CC[C@H]1C2	4557361	DVWBKCSKPCZFDE-SYDPRGILSA-N	182.175	0.882	0	40	ACAB	
O[C@@H]1C[C@@H]2CCC[C@H]2C[C@H]1O	4721713	DRSQPFOPSKFTLI-RBXMUDONSA-N	156.225	0.918	0	40	ACAB	
N[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)O	4827995	VFQPATLMWOXSLQ-FKSUSPILSA-N	167.208	0.611	0	40	ACAB	
Cc1ccc(C(N)=S)c(=O)[nH]1	8618051	FOBPPQORLVORNB-UHFFFAOYSA-N	168.221	0.318	0	40	ACAB	
Cc1cc(O)[nH]c(=O)c1C(=O)O	8648824	ZZNZFBULEPJXCW-UHFFFAOYSA-N	169.136	0.087	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CCC[C@@H]2N1	14983341	OQHKEWIEKYQINX-VQVTYTSYSA-N	155.197	0.602	0	40	ACAB	in-vitro
O=c1[nH][nH]c2cc(O)ccc12	14985831	UDSSAQIYPDEPMM-UHFFFAOYSA-N	150.137	0.562	0	40	ACAB	in-vitro
O=C(O)c1nccnc1N1CCCC1	16124605	BAVLMYRKIIYFRG-UHFFFAOYSA-N	193.206	0.775	0	40	ACAB	
CC[C@H](C)NC(=O)[C@@H](N)C(C)C	19478752	PJSLBNWKRDGEAM-YUMQZZPRSA-N	172.272	0.884	0	40	ACAB	
NC(=O)NCCc1ccccn1	19505298	OIKZQBIXIXWECX-UHFFFAOYSA-N	165.196	0.292	0	40	ACAB	in-vitro
COc1nccc(O)c1OC	34075583	SZIDKNSBVIZOLV-UHFFFAOYSA-N	155.153	0.804	0	40	ACAB	in-vitro
CCCCNC(=O)COC	34129853	JVIGKFIVTJYCNB-UHFFFAOYSA-N	145.202	0.549	0	40	ACAB	
CC(C)[C@@H]1CN(C)C(=O)CN1	35270136	ZSUXNBDTPTYTOJ-ZETCQYMHSA-N	156.229	0.073	0	40	ACAB	
OC[C@@]12CCC[C@@H]1CNC2	36419679	ZUGGTKAULOSNOR-SFYZADRCSA-N	141.214	0.368	0	40	ACAB	
CN(C)c1ccnc(N)n1	39053775	MYDKGRAWYIGOGE-UHFFFAOYSA-N	138.174	0.125	0	40	ACAB	
COC[C@@H]1OC1(C)C	39274406	FQEIFONQKLVETL-YFKPBYRVSA-N	116.160	0.810	0	40	ACAB	
CCn1cc(C[C@@H](C)N)cn1	50542503	SXZIRCIBSMJILX-SSDOTTSWSA-N	153.229	0.793	0	40	ACAB	
COC(=O)CC(C)(C)N	59969019	JOTOUSGKSPPFQF-UHFFFAOYSA-N	131.175	0.287	0	40	ACAB	in-vitro
O=Cc1ccc2[nH]c(=O)[nH]c2c1	70187365	JHQJXBRTXLUDIM-UHFFFAOYSA-N	162.148	0.669	0	40	ACAB	in-vitro
NC[C@H](O)c1ccoc1	78676052	AKMQTTJUDZQMDN-LURJTMIESA-N	127.143	0.272	0	40	ACAB	
CC1([C@](C)(N)C(=O)O)CC1	82703574	IHEKSKUITRAIKJ-SSDOTTSWSA-N	143.186	0.589	0	40	ACAB	in-vitro
Cn1nccc1[C@@H]1CNCCO1	82852956	IHUUUXDJWBUGQS-QMMMGPOBSA-N	167.212	0.081	0	40	ACAB	in-vitro
Cc1cc(C(=O)NC2COC2)no1	87195927	SBAUXFFPBLIDEX-UHFFFAOYSA-N	182.179	0.112	0	40	ACAB	
CC(C)(O)Cn1ncc(N)c1Cl	98181506	IBJQREYEHQBRQJ-UHFFFAOYSA-N	189.646	0.890	0	40	ACAB	
CCN1CCC(=O)[C@@H](C(C)=O)C1	100129064	NNWVGKKNEJJYLT-MRVPVSSYSA-N	169.224	0.486	0	40	ACAB	
CC(C)NC(=O)[C@@H]1C[C@H]2NCC[C@H]2O1	107489260	WIQBUFGPABDSRB-HLTSFMKQSA-N	198.266	0.030	0	40	ACAB	
CC[C@H]1C[C@H](O)CN1C	142074076	FURNMEPKFZVDQO-BQBZGAKWSA-N	129.203	0.461	0	40	ACAB	
CC1=NO[C@@](C)(C(=O)O)O1	218774666	MXAJKGNSPNLNLU-YFKPBYRVSA-N	145.114	0.167	0	40	ACAB	
COCCN[C@H]1CCCC[C@@H]1N	218853694	OPCOFRBPLYYDPR-IUCAKERBSA-N	172.272	0.492	0	40	ACAB	
O=S1(=O)CCCC[C@@]12CCNC2	257832420	JSLHIWQELPVJSX-QMMMGPOBSA-N	189.280	0.317	0	40	ACAB	
O[C@H]1C=C[C@@H](F)C1	307059787	CLVDAZFXWBIYEJ-UHNVWZDZSA-N	102.108	0.645	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@H]2[C@H]1O	575440866	RRBGFILEUOVWGJ-DBRKOABJSA-N	156.181	0.176	0	40	ACAB	
O=C1NCCn2nc(C3CC3)cc21	685937899	ZWDBLJYIFGZRPZ-UHFFFAOYSA-N	177.207	0.504	0	40	ACAB	
CN1CCCN=C1S	401673	KWRGMBARTDLYSH-UHFFFAOYSA-N	130.216	0.608	0	40	ACAB	
Cc1nc2snnc2c(=O)n1C	1020581	VRTKASOASYXBLZ-UHFFFAOYSA-N	182.208	0.093	0	40	ACAB	
Nc1nnnn1-c1ccc(Cl)cc1	1384657	ODJAMMJWPPTQSR-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
O=C1CC[C@H]2CC[C@@H]1N2	1584441	YCJKSIIIDRILDS-RITPCOANSA-N	125.171	0.470	0	40	ACAB	
C[C@]1(CO)C[C@]1(C)CO	1669199	JGVOYNDMSZTGRV-RNFRBKRXSA-N	130.187	0.387	0	40	ACAB	
COc1cc(C(=O)[C@H](C)O)ccc1O	3640456	XADGCRVOLDLTQY-LURJTMIESA-N	196.202	0.964	0	40	ACAB	biogenic,in-vitro
C[C@@H]1CCC[C@]12NC(=O)NC2=O	4769434	BLUBYZQXVVYGLV-XRGYYRRGSA-N	168.196	0.385	0	40	ACAB	
COC(=O)c1snnc1C	5239230	DHWHVXWZHNDIDB-UHFFFAOYSA-N	158.182	0.633	0	40	ACAB	
COC(=O)C(=O)N(C)c1ccccc1	5719650	XDTKZRBTTAXCPS-UHFFFAOYSA-N	193.202	0.822	0	40	ACAB	
N[C@H](CCO)c1ccncc1	8701053	OPSDHGDMFGAHPA-MRVPVSSYSA-N	152.197	0.464	0	40	ACAB	
NCC(=O)NCc1ccc(Cl)cc1	11956688	PIUDJKVJZZECNL-UHFFFAOYSA-N	198.653	0.915	0	40	ACAB	
Nc1c2c([nH]c(=O)c1N=O)CCC2	17420293	HZGRSQZLLKYNJN-UHFFFAOYSA-N	179.179	0.844	0	40	ACAB	
COc1ccc(N)cc1OCC(N)=O	19256718	VPBYIBMEYLPRJJ-UHFFFAOYSA-N	196.206	0.142	0	40	ACAB	
CC[C@@]1(C)C[C@@]2(CCO1)CNCCN2	19363343	ROHPOJQPAAMVIN-QWRGUYRKSA-N	198.310	0.897	0	40	ACAB	
Cn1cc([C@H]2CCCN2CCN)cn1	22762990	XEQRIROZXSYQJJ-SNVBAGLBSA-N	194.282	0.516	0	40	ACAB	
O=Cc1cccnc1N1CCNCC1	26898924	MGQDWKRTYGEMPT-UHFFFAOYSA-N	191.234	0.304	0	40	ACAB	
C[C@H]1CNC[C@@H](C(=O)O)C1	34119858	CBDSIHCOUDRMMA-RITPCOANSA-N	143.186	0.317	0	40	ACAB	
C[C@@H]1CC(O)C[C@@H](C)O1	34493947	BHFMWPOZZNNSRV-PHDIDXHHSA-N	130.187	0.935	0	40	ACAB	in-vitro
O=C(NC[C@@H]1CCCO1)NC1CC1	36178858	JIQBPKRQYFZCRL-QMMMGPOBSA-N	184.239	0.627	0	40	ACAB	
Cn1cc([C@H]2C[C@H]2C(=O)O)cn1	37381150	BLAROOKLCXZXMV-RNFRBKRXSA-N	166.180	0.608	0	40	ACAB	
COC(=O)c1cc(N)nc(N)c1	38350344	ZTXQOPYHQAOGKZ-UHFFFAOYSA-N	167.168	0.033	0	40	ACAB	
OCc1ccnc(Cl)n1	39053326	POXLTMBMLWQOQG-UHFFFAOYSA-N	144.561	0.622	0	40	ACAB	in-vitro
CCc1nc(Cl)cc(NN)n1	39640846	LTKXMNPKFGLLPZ-UHFFFAOYSA-N	172.619	0.978	0	40	ACAB	
C[C@@H]1[C@H]2[C@@H]([C@@H]1O)S(=O)(=O)C2(C)C	45027676	IDKDJUVQBOJVIU-UCROKIRRSA-N	190.264	0.189	0	40	ACAB	
CCC(C)(C)NC(=O)Cn1cncn1	48334015	CFPVZBUSILPSAK-UHFFFAOYSA-N	196.254	0.583	0	40	ACAB	
O=C(O)C1(N2CCOCC2)CCC1	52140556	DXXVTCOQZWFRLO-UHFFFAOYSA-N	185.223	0.326	0	40	ACAB	biogenic
CCn1cc(Cl)nc(N)c1=O	62714141	AJCIIPUZZSAPQJ-UHFFFAOYSA-N	173.603	0.499	0	40	ACAB	
N[C@@H]1[C@H]2CCCO[C@@H]12	68577511	HEOZZUBPQNUUPG-HSUXUTPPSA-N	113.160	0.123	0	40	ACAB	in-vitro
CCCCCNC(=O)c1cc(N)n[nH]1	70646845	HBDLDJJJOFAASF-UHFFFAOYSA-N	196.254	0.912	0	40	ACAB	
CC(C)(C)OC[C@@H](O)C(=O)O	80232167	LEMIPPITFFHKFG-RXMQYKEDSA-N	162.185	0.247	0	40	ACAB	
CN[S@@](=O)C(C)(C)C	80685855	RQXUDOCAWHFOMD-MRVPVSSYSA-N	135.232	0.668	0	40	ACAB	
OCc1cnc(Br)cn1	82391147	ODWYKQVKPFNPDG-UHFFFAOYSA-N	189.012	0.731	0	40	ACAB	in-vitro
CC[C@@H]1[C@@H](C(=O)O)CCN1C	82405986	AUIHTKVMSLCJQM-NKWVEPMBSA-N	157.213	0.801	0	40	ACAB	
CN1CCCC[C@@]12CCNC2	82406866	XNMWNXMFLSQPKK-VIFPVBQESA-N	154.257	0.834	0	40	ACAB	
C[C@H](OC1CNC1)C(F)(F)F	85422059	SODVEOFMHDTURM-BYPYZUCNSA-N	169.146	0.926	0	40	ACAB	in-vitro
O=C(Nc1ccncc1)c1nc[nH]n1	87441651	GDMFIYJMXAHAIS-UHFFFAOYSA-N	189.178	0.452	0	40	ACAB	
CCCn1cc(C(=O)OC)c(N)n1	95836882	BGMPXNVQEYXKLW-UHFFFAOYSA-N	183.211	0.662	0	40	ACAB	
O=C1CC[C@H]2NCCC[C@H]2N1	96028600	NOACTADOMYCZDQ-RNFRBKRXSA-N	154.213	0.017	0	40	ACAB	
COCCOC1CC(C(=O)O)C1	96509196	MAOFXABJDLFHER-UHFFFAOYSA-N	174.196	0.513	0	40	ACAB	
CC(C)O[C@@H]1C[C@@H]2CNCCN2C1	96511340	CWXZFBZXCHKUJR-NXEZZACHSA-N	184.283	0.458	0	40	ACAB	
O=S1(=O)C[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1	104285068	QXFZZULXEGYJJE-FNCVBFRFSA-N	184.260	0.853	0	40	ACAB	
NC[C@H]1[C@@H]2CCOC[C@@H]12	106166211	WDONDCVYDPRSRT-LYFYHCNISA-N	127.187	0.228	0	40	ACAB	
O=C(O)c1cnc(S)nc1	107326629	LLWLRQFJIGKQLA-UHFFFAOYSA-N	156.166	0.464	0	40	ACAB	
COC(=O)[C@@]1(N)C[C@]12CCCOC2	213195106	YJJAOAHABOZKOS-IUCAKERBSA-N	185.223	0.057	0	40	ACAB	
C[C@H]1C[C@H](O)[C@@H](C)N1	217869539	UDVPDDAIPDEMDZ-JKUQZMGJSA-N	115.176	0.118	0	40	ACAB	
COCCc1c[nH]nc1O	218788862	ZGBNTMBWGKPZNM-UHFFFAOYSA-N	142.158	0.304	0	40	ACAB	
Cc1cc(C(F)(F)F)nc(N)[n+]1[O-]	238496406	JTPMJVVPBDSMAT-UHFFFAOYSA-N	193.128	0.624	0	40	ACAB	
CC[C@@H]1CN(C)C[C@H]1N	238850474	BUMPPBOTOYSNPL-RNFRBKRXSA-N	128.219	0.285	0	40	ACAB	
CC1(C)C[C@@H](O)C12COC2	710681240	WRABRMFMSWGVPN-ZCFIWIBFSA-N	142.198	0.794	0	40	ACAB	
CC[C@@H](C)[C@@H](NC(N)=O)C(=O)O	405337	AXURSAQTBIXUTE-RFZPGFLSSA-N	174.200	0.154	0	40	ACAB	endogenous,in-vitro
CCCC1=NCCN1	2018773	LFCYHAXVBWPGQR-UHFFFAOYSA-N	112.176	0.788	0	40	ACAB	in-vitro
CCCO[P@@H](=O)O	2037673	DEVWEFBXXYMHIL-UHFFFAOYSA-N	124.076	0.795	0	40	ACAB	
Nc1c[nH]c(=S)nc1N	2164504	KDVXWCSUTDEXFF-UHFFFAOYSA-N	142.187	0.304	0	40	ACAB	
COc1cccc2nc(N)nc(N)c12	2567180	FYEWYRWGCVGNJW-UHFFFAOYSA-N	190.206	0.803	0	40	ACAB	in-vitro
Cc1c(N)cccc1-n1cnnn1	2650757	OALSJBQUHRHSOK-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	in-vitro
C[C@@H]([C@H](N)C(=O)O)[C@@H](C)F	5493327	OBENHMXGKAZGKQ-WDCZJNDASA-N	149.165	0.392	0	40	ACAB	
Cn1c(S)nnc1-c1cnccn1	8913863	BBRYQLIJAGCOHU-UHFFFAOYSA-N	193.235	0.561	0	40	ACAB	in-vitro
CC[C@H](C)C[C@@H](N)C(=O)O	13355133	MBZXSJWDBIIBLL-NTSWFWBYSA-N	145.202	0.835	0	40	ACAB	in-vitro
COC(=O)[C@H](C)CC(=O)O	13511425	QEZMQNIFDRNSJZ-SCSAIBSYSA-N	146.142	0.270	0	40	ACAB	in-vitro
Cc1nnc(Cc2nnc(C)o2)o1	13608858	NHRSMGGOHROAFA-UHFFFAOYSA-N	180.167	0.660	0	40	ACAB	
CC(C)[C@@H](O)C(=O)N(C)C	14488976	DZMNFYOLJFQSEP-ZCFIWIBFSA-N	145.202	0.092	0	40	ACAB	
CNCC(=O)NCCc1ccccc1	19428653	LOBCMVIKNIPCGD-UHFFFAOYSA-N	192.262	0.565	0	40	ACAB	
O=C(c1ccsc1)N1CCNCC1	20284265	GOTAZYHBTVLKFD-UHFFFAOYSA-N	196.275	0.794	0	40	ACAB	in-vitro
C[C@H](SC[C@H](C)C(=O)O)C(=O)O	34111090	YFXYLSSOKGLAKG-WHFBIAKZSA-N	192.236	0.913	0	40	ACAB	in-vitro
CS(=O)(=O)N1Cc2ccccc2C1	39206255	FMTMHUHSJGPFNW-UHFFFAOYSA-N	197.259	0.962	0	40	ACAB	
Cc1ccc(F)nn1	39216643	WTZUMWKUBDGJHF-UHFFFAOYSA-N	112.107	0.924	0	40	ACAB	in-vitro
COC(=O)CSC1CCNCC1	43501282	AVLPFVKIWBCCOE-UHFFFAOYSA-N	189.280	0.645	0	40	ACAB	
CCc1cc(=O)[nH]c(COC)n1	49672147	CAALPWVHKWNJSL-UHFFFAOYSA-N	168.196	0.479	0	40	ACAB	
OCc1ccnc(C2CC2)n1	54792972	IXZQCHBBQDRTJI-UHFFFAOYSA-N	150.181	0.846	0	40	ACAB	
CCOC(=O)c1n[nH]c([C@H](C)O)n1	71049090	PEHOOILBFVEUEV-BYPYZUCNSA-N	185.183	0.035	0	40	ACAB	
Cc1cc(C=O)cnc1N	72222033	WPQPRWXWDQXSBT-UHFFFAOYSA-N	136.154	0.785	0	40	ACAB	
COc1cc(C)c(CN)cn1	72222973	SANYGAKFFAFTLD-UHFFFAOYSA-N	152.197	0.857	0	40	ACAB	
Nc1ccc2c(c1)C(=O)OCC2	75545623	HWASVJTYFOHEMY-UHFFFAOYSA-N	163.176	0.982	0	40	ACAB	
CC(=O)N1CC[C@@H](NC2CC2)C1	79437459	MTEJQFDBGYDGNX-SECBINFHSA-N	168.240	0.359	0	40	ACAB	
O=C(O)CCCn1ccnn1	82655490	WFDZPCVPOXGSBW-UHFFFAOYSA-N	155.157	0.143	0	40	ACAB	in-vitro
C[C@@H](OCCN)C1CC1	85393881	PZTJRLWYRJHCGK-ZCFIWIBFSA-N	129.203	0.760	0	40	ACAB	
CN[C@@H](C)C(F)F	87687441	ZIUSYMCNVQDNQK-VKHMYHEASA-N	109.119	0.859	0	40	ACAB	
O=c1c(F)c[nH]cc1F	95627764	HRCZASSCYKBJMD-UHFFFAOYSA-N	131.081	0.653	0	40	ACAB	
O[C@@H]1[C@@H]2[C@H]3[C@H](O)[C@@H]4[C@H]5C[C@H]([C@@H]2[C@H]35)[C@@H]14	100817725	RQPANVDSQXLBNR-IZZJXGQESA-N	178.231	0.096	0	40	ACAB	
CN1[C@@H]2C=C[C@H]1C[C@@H](O)C2	101661466	GXSKBBRWKUAYEJ-JIGDXULJSA-N	139.198	0.380	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](C)O1	104842564	RAZMZZIJJUZYCG-WHFBIAKZSA-N	130.143	0.337	0	40	ACAB	
OC[C@@]12CCCN[C@H]1C2	215122428	NCGFPSOATNGHCR-BQBZGAKWSA-N	127.187	0.121	0	40	ACAB	
C[C@@H]1CCN(C)C(=O)[C@H]1CN	217544538	SXOHBDSYPJAUSG-RQJHMYQMSA-N	156.229	0.060	0	40	ACAB	
NCC1(COC2CCOCC2)CC1	217796094	NYKXFONHNASLKV-UHFFFAOYSA-N	185.267	0.921	0	40	ACAB	
CC(=O)n1ccc(C(=O)O)c1	218592207	WBMDVRJMLFYDON-UHFFFAOYSA-N	153.137	0.846	0	40	ACAB	
CN(C)CCCN[C@@H]1CCC[C@@H]1N	218870979	SQEODZLPHMRPCS-VHSXEESVSA-N	185.315	0.408	0	40	ACAB	
COc1cccc2ncnn12	238339977	GDXJKEZASJCTQI-UHFFFAOYSA-N	149.153	0.738	0	40	ACAB	
C[C@@H]1CCC[C@]2(C1)[C@H](N)C(=O)N2C	256051964	LHHOAJZZKBRLMR-MRTMQBJTSA-N	182.267	0.735	0	40	ACAB	
c1cc2c(cc1-c1nnn[nH]1)OCO2	128140	RGZDBHMVHIGDEC-UHFFFAOYSA-N	190.162	0.595	0	40	ACAB	
O=C1C[C@H]2C=CC[C@H]2O1	391836	RYBPGUMSFWGGLP-PHDIDXHHSA-N	124.139	0.878	0	40	ACAB	
O=C(O)/C=C/SCCC(=O)O	1623407	RYKRNZNOIFBIAF-HNQUOIGGSA-N	176.193	0.793	0	40	ACAB	
Cc1nc(N)nc2c1CC[C@H](O)S2	1752162	PIHUGIWDQMUROZ-ZCFIWIBFSA-N	197.263	0.724	0	40	ACAB	
COC(=O)/C=C/[C@@H]1O[C@H]1C	4025791	NHKDLPHFEIBSQR-WFYOFFIASA-N	142.154	0.503	0	40	ACAB	biogenic
CN1CC[C@@]2(O)OCCC[C@@H]2C1	4428999	KFMITKWTVILOJC-RKDXNWHRSA-N	171.240	0.437	0	40	ACAB	
CCOC(=O)C[C@@H]1CCOC1=O	4972690	BCVZFYMADRCUDJ-LURJTMIESA-N	172.180	0.503	0	40	ACAB	
CCC1(C(C)C)C(=O)NC(=O)NC1=O	5651592	HHLXJTDUHFBYAU-UHFFFAOYSA-N	198.222	0.405	0	40	ACAB	in-man
Cc1nc2nc(N)nn2c(O)c1Cl	8995865	OUNARGWFBPYMRJ-UHFFFAOYSA-N	199.601	0.374	0	40	ACAB	
Cc1nccn1CC1(O)CCNCC1	19288029	DOIVGQQYVORIJZ-UHFFFAOYSA-N	195.266	0.306	0	40	ACAB	
CC(C)(C)NC(=O)[C@H]1CCCN1	19409570	BNUUSRSYNZFTBX-SSDOTTSWSA-N	170.256	0.653	0	40	ACAB	
NC(=S)c1ccnc(N)c1	19434606	RWTVHGBAJJTNBQ-UHFFFAOYSA-N	153.210	0.298	0	40	ACAB	
CN(C)CCNC(C)(C)C	20056736	XGPPSKSOIFNAMM-UHFFFAOYSA-N	144.262	0.936	0	40	ACAB	
O=C(O)C[C@@H]1CN2CCC1CC2	20440283	JLUOHHFAHYVFGJ-MRVPVSSYSA-N	169.224	0.803	0	40	ACAB	
Cc1[nH]nc(O)c1N	26263931	VUYWQWFWWHLKFG-UHFFFAOYSA-N	113.120	0.006	0	40	ACAB	
CCOC(=O)c1cnn(CCO)c1C	26421798	RZTFYRNOWNLPHO-UHFFFAOYSA-N	198.222	0.361	0	40	ACAB	
COC[C@H](C)N[C@H](C)COC	32156441	YQLOJDAYYHBIKS-OCAPTIKFSA-N	161.245	0.646	0	40	ACAB	
CC(=O)NCCOc1ccccc1N	33421311	YXYNHHPKUWILNC-UHFFFAOYSA-N	194.234	0.784	0	40	ACAB	
NC1[C@H]2CCC[C@@H]12	34104132	JJGAHPCJQQSLTL-XEAPYIEGSA-N	97.161	0.744	0	40	ACAB	
C1CC[C@H](CN2CCNCC2)OC1	34414713	MKVZCUKEVHIJLL-SNVBAGLBSA-N	184.283	0.461	0	40	ACAB	
CC(=O)[C@@H]1CCCCN1C(C)=O	34753551	MJKOCEMEUNEYCS-VIFPVBQESA-N	169.224	0.976	0	40	ACAB	
N[C@@H](CC(F)F)C(=O)O	37756049	VIUCNIMDPZQXAD-REOHCLBHSA-N	139.101	0.054	0	40	ACAB	biogenic,in-vitro
CCOC(=O)c1cc(N)cn1C	38338484	WEYOYBYZVYWREM-UHFFFAOYSA-N	168.196	0.784	0	40	ACAB	in-vitro
O=C1C[C@H](C(F)(F)F)N1	38540176	QPVHHOHJONKYIO-UWTATZPHSA-N	139.076	0.437	0	40	ACAB	
Cn1c(N)ccc1N	39118340	TZHRDFVYXJWVQB-UHFFFAOYSA-N	111.148	0.190	0	40	ACAB	
CC(C)C[C@H](C(N)=O)C(=O)O	39135455	OFZZCQOGMPLZFA-RXMQYKEDSA-N	159.185	0.219	0	40	ACAB	
Cn1cc(-c2n[nH]cc2C(=O)O)cn1	44496181	QLMIIGOWNFQXTD-UHFFFAOYSA-N	192.178	0.508	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1CNCC1(C)C	49587194	HRUQRKOQOOUEJT-ZETCQYMHSA-N	171.240	0.795	0	40	ACAB	
NC[C@@H](C(=O)O)C1CCC1	76575873	OBOXWJPGIYSPDW-ZCFIWIBFSA-N	143.186	0.446	0	40	ACAB	
COCCC(=O)N(C)OC	82389349	RCEHHQRDEOJDCN-UHFFFAOYSA-N	147.174	0.043	0	40	ACAB	
CC1(C)NCC[C@@H]1O	82411722	JDZXBVUTOWDOLV-YFKPBYRVSA-N	115.176	0.119	0	40	ACAB	in-vitro
COCCn1cnc(C(=O)O)c1	82529195	NWFHWHIXDXSMAT-UHFFFAOYSA-N	170.168	0.228	0	40	ACAB	
CC[C@@H](C)NC(=O)c1cnn(C)c1N	82699175	RSJVKKSQWSRJMS-ZCFIWIBFSA-N	196.254	0.531	0	40	ACAB	
Nc1nc2cccc(N)c2[nH]1	83847413	BFVIGZKFVVQUAG-UHFFFAOYSA-N	148.169	0.727	0	40	ACAB	
CO[C@@H](C)c1nsc(N)n1	86574246	MWIYSNQRZYVAFA-VKHMYHEASA-N	159.214	0.828	0	40	ACAB	in-vitro
O=C(O)[C@@H]1NC[C@@H]2CCCC(=O)[C@H]21	95743439	DMNSDPZPAJSLEE-APQOSEDMSA-N	183.207	0.028	0	40	ACAB	
C[C@H]1C[C@H](C(=O)O)CO1	95884087	KXWUMIANQIGMCR-WHFBIAKZSA-N	130.143	0.496	0	40	ACAB	in-vitro
CCOB(F)F	195799263	QKWXQAIUHPWXAF-UHFFFAOYSA-N	93.869	0.947	0	40	ACAB	
C[C@]1(C(=O)O)CCC[C@H](N)C1	213751270	JXSURMXGGDJHFG-XPUUQOCRSA-N	157.213	0.979	0	40	ACAB	
CCN1C[C@H](C(=O)OC)CCC1=O	218288700	FSXQQLQCJULMFP-SSDOTTSWSA-N	185.223	0.418	0	40	ACAB	
COC(=O)c1cnccc1CO	225736402	KQRSASBYWOOGEW-UHFFFAOYSA-N	167.164	0.361	0	40	ACAB	
Cn1cccc1[C@@H]1CNC[C@H]1C(=O)O	409422451	GAROEAIEAAURSV-HTQZYQBOSA-N	194.234	0.413	0	40	ACAB	
Nc1c2ccccc2cc[n+]1N	162424	ATUGDGFZGYEDHH-UHFFFAOYSA-O	160.200	0.423	0	40	ACAB	
CCC(=O)NCCCOC	1600946	NZMBRCOAFKHMGL-UHFFFAOYSA-N	145.202	0.549	0	40	ACAB	
CCOC(=O)C(=O)Nc1cc(C)on1	2147521	GDURGQHLMZRDBQ-UHFFFAOYSA-N	198.178	0.485	0	40	ACAB	
NC(=O)NC[C@H](O)c1ccccc1	3613301	FLUILQHBSBEUEE-QMMMGPOBSA-N	180.207	0.388	0	40	ACAB	in-vitro
CCC(=O)N1CCC2(CC1)OCCO2	11638259	JQWXYXDMUYNZPN-UHFFFAOYSA-N	199.250	0.762	0	40	ACAB	
CCn1c(CO)cnc1S	11919874	JRGDGGYXZKWDFN-UHFFFAOYSA-N	158.226	0.684	0	40	ACAB	
Cc1nnc2c(C(=O)O)cccn12	14988023	VNDVVNLWDIPHAN-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
CC(C)CN1CCNCC1=O	16944214	YULBVDIZTAMXKS-UHFFFAOYSA-N	156.229	0.074	0	40	ACAB	in-vitro
C[C@@H]1CN2CCO[C@@]2(C)O1	25624004	AFRVEOQRRBJDRI-RQJHMYQMSA-N	143.186	0.411	0	40	ACAB	in-vitro
Cc1nnc2n1CCOC2	26039658	FLYFEAOMSULRDK-UHFFFAOYSA-N	139.158	0.117	0	40	ACAB	
CC[C@@](C)(OC)C(=O)OC	30769400	PDWYLKIRWBBQJM-SSDOTTSWSA-N	146.186	0.975	0	40	ACAB	
Cc1cc2c(=O)[nH]c(N(C)C)nc2[nH]1	35305501	MRATUVOJFUAVDQ-UHFFFAOYSA-N	192.222	0.626	0	40	ACAB	
CNC[C@@H]1CCCN1c1cccnn1	53703936	YUORAWUIGVUNLY-VIFPVBQESA-N	192.266	0.665	0	40	ACAB	in-vitro
CNC(=O)C[C@@H](CN)c1ccco1	62702205	LLMDMCCYSQDCEY-ZETCQYMHSA-N	182.223	0.458	0	40	ACAB	
CN1CCC[C@](C)(C(=O)O)C1	62876600	DJLRPPHMJGMZJL-QMMMGPOBSA-N	157.213	0.803	0	40	ACAB	
CNc1ccnc([C@H]2CCCN2)n1	72343757	NLMOAYVHCIBRDR-SSDOTTSWSA-N	178.239	0.943	0	40	ACAB	
Nc1ccnn1-c1cccnn1	75544876	HVQYQWBHUZRVFQ-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
C1CN[C@H](N2CCCC2)C1	78219881	REXWLSPSBZTKRC-MRVPVSSYSA-N	140.230	0.792	0	40	ACAB	
CN(C)C(=O)OCCCN	78724923	SKTZJMZFBGGCOO-UHFFFAOYSA-N	146.190	0.033	0	40	ACAB	
CNC(=O)CCCn1ccnc1C	82367654	YYCSKRILZTVMFE-UHFFFAOYSA-N	181.239	0.718	0	40	ACAB	
COCCCNCc1cc(C)nn1C	84243802	FJKVIVOEGXKUGY-UHFFFAOYSA-N	197.282	0.855	0	40	ACAB	
Cc1nccc2c1cnc1ncnn12	95115664	YQMLPORPCVKJDI-UHFFFAOYSA-N	185.190	0.981	0	40	ACAB	
CC(=O)O[C@H]1CO[C@H](C(=O)O)S1	95883280	AXQXRZJFEBKSIM-XINAWCOVSA-N	192.192	0.050	0	40	ACAB	
CCS(=O)(=O)C[C@@H](O)C1CC1	96510064	PCSMXNMKBBQVON-SSDOTTSWSA-N	178.253	0.192	0	40	ACAB	
C[C@@]1(C(=O)O)[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	104183983	OJVQNVMHJWSOSY-DOACCVQLSA-N	196.202	0.984	0	40	ACAB	
Cc1cc(=O)[nH]c(=O)n1C(C)C	145124056	GERPVHJPPWJEPH-UHFFFAOYSA-N	168.196	0.426	0	40	ACAB	
N[C@@H]1COC[C@H]1Oc1ccccc1	218679214	ZZOFILMOPYGNSQ-NXEZZACHSA-N	179.219	0.792	0	40	ACAB	
CON(C)C(=O)c1cnn2c1CCC2	228966661	OAFUDIFZDFSOLL-UHFFFAOYSA-N	195.222	0.463	0	40	ACAB	
C[C@H]1C[C@H](O)CN(C)C1	1296041	CBRMWULTQJIPNA-BQBZGAKWSA-N	129.203	0.319	0	40	ACAB	
CC(C)(C)[C@H](O)S(=O)(=O)O	2169381	ORIIVMJFMLLZLL-SCSAIBSYSA-N	168.214	0.239	0	40	ACAB	
O=C(NC1CCCC1)C1=COCCO1	3241732	YNTKNCVFMRLCAB-UHFFFAOYSA-N	197.234	0.933	0	40	ACAB	
NC[C@H]1CCCC[C@H]1N	5843329	ZUYYQGFCSKJGDO-RNFRBKRXSA-N	128.219	0.463	0	40	ACAB	in-vitro
CC[C@H](C)OC(N)=O	5925027	ASSQXZCUYOADEH-BYPYZUCNSA-N	117.148	0.880	0	40	ACAB	
C[C@H](CO)NC(=O)c1ccccc1O	13357332	ATSKSNBYTZUJRU-SSDOTTSWSA-N	195.218	0.503	0	40	ACAB	
COC1(OC)CCNCC1	14658072	ONHQQEBZVXXMRC-UHFFFAOYSA-N	145.202	0.359	0	40	ACAB	
CC(C)[C@@H]1CO[C@H]2CCC(=O)N21	17197450	VYIYATUSPBZBPH-CBAPKCEASA-N	169.224	0.990	0	40	ACAB	
O=C(O)CCOC[C@H]1CCCO1	19504679	DTSDORJAPMCDSD-SSDOTTSWSA-N	174.196	0.657	0	40	ACAB	in-vitro
COCCN1[C@@H](C)CNC[C@@H]1C	19801227	NHGOZVXVXAQQMC-IUCAKERBSA-N	172.272	0.315	0	40	ACAB	in-vitro
O[C@H]1CCC[C@@H]1N1CCOCC1	26894004	BDLQQULXCVFFIX-IUCAKERBSA-N	171.240	0.232	0	40	ACAB	
CCc1nc(CCN)c[nH]1	29414010	ZYEXVVQLCNHUJV-UHFFFAOYSA-N	139.202	0.473	0	40	ACAB	
Nc1ccc(-c2nnn[nH]2)cc1F	32191209	RAORRNPIMYMNAF-UHFFFAOYSA-N	179.158	0.588	0	40	ACAB	
COc1cccc(CNC(N)=O)c1	34413932	UGFOMXLZTBYCFL-UHFFFAOYSA-N	180.207	0.864	0	40	ACAB	in-vitro
N[C@@H]1CN(Cc2ccccc2)C[C@@H]1O	34455245	ZANDUPWJZBUGCQ-MNOVXSKESA-N	192.262	0.190	0	40	ACAB	
C[C@@H]1COCC(C)(C)N1	36316809	AGPVNWQUXQKCQJ-ZCFIWIBFSA-N	129.203	0.773	0	40	ACAB	
Cc1oncc1N	39375415	QGMHRTDVNDXDBB-UHFFFAOYSA-N	98.105	0.565	0	40	ACAB	in-vitro
CC1(C)CCCNC1=O	42383957	VCGTVWAYTIKLRQ-UHFFFAOYSA-N	127.187	0.923	0	40	ACAB	in-vitro
O=C(NC1CC1)c1cc[n+]([O-])cc1	46085424	QDNKULSVIVUTLS-UHFFFAOYSA-N	178.191	0.212	0	40	ACAB	
C[C@@H]1C[C@](O)(CCN)[C@H](C)CN1C	54967501	DAWYGKVEFAQSQF-OPRDCNLKSA-N	186.299	0.426	0	40	ACAB	
O[C@H]([C@H]1CCCN1)C(F)(F)F	58037962	FRCMYJLVRLEIBR-RFZPGFLSSA-N	169.146	0.662	0	40	ACAB	in-vitro
O=C1N=c2cc(F)cc(F)c2=N1	65337127	NKGPQTHFXYPYTE-UHFFFAOYSA-N	168.102	0.338	0	40	ACAB	
CCN[C@H]1CCCOC1	71011637	WONUPOBVPBXZPK-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	
Cn1cc2c(n1)CC[C@H](C(=O)O)C2	74304000	DOCNLRCKXGWTOI-LURJTMIESA-N	180.207	0.610	0	40	ACAB	
O=C(O)[C@@H]1CCCS(=O)(=O)CC1	75120293	FVCTUTZSKALNOB-ZCFIWIBFSA-N	192.236	0.286	0	40	ACAB	
C[C@@H]1Oc2ccc(N)nc2NC1=O	76750256	DIVXJECEIQWBLH-BYPYZUCNSA-N	179.179	0.383	0	40	ACAB	
CN1CCn2nc(C=O)cc2C1	82403482	YPBLLYMCQVVCRH-UHFFFAOYSA-N	165.196	0.141	0	40	ACAB	
C[C@@]1(O)CCSC1	84327124	VBLPOGRPPJRSMH-RXMQYKEDSA-N	118.201	0.874	0	40	ACAB	in-vitro
NCc1cncn1CC1CC1	85196018	CQRSIPIGAWWTCG-UHFFFAOYSA-N	151.213	0.752	0	40	ACAB	
CCCc1noc([C@@H]2CNC(=O)C2)n1	96530756	MHTOCDKUZRLABT-LURJTMIESA-N	195.222	0.626	0	40	ACAB	
CC(C)[C@@H]1C[C@@H](O)CCN1	98180719	BOGONQZBEUCYFM-YUMQZZPRSA-N	143.230	0.755	0	40	ACAB	in-vitro
CCNC1(C)COC1	98210445	YFSCEOIVSNLMBQ-UHFFFAOYSA-N	115.176	0.385	0	40	ACAB	
CNC[C@]12C=C[C@@H](C[C@H](O)C1)O2	100351509	ZBJWBKMYJBMAQK-CIUDSAMLSA-N	169.224	0.054	0	40	ACAB	
CC(C)NC(=O)N1CCNC1=O	147637868	OQKFYHCXOJUFET-UHFFFAOYSA-N	171.200	0.130	0	40	ACAB	
CN1CCC[C@@H]1CN1CCC[C@H]1CO	168060744	VAUQXPBOGCJNHH-MNOVXSKESA-N	198.310	0.537	0	40	ACAB	
CO[C@]12CN(C)CC[C@H]1[C@@H]2C(=O)O	238850884	DFJHSTIEMBTWCL-LKEWCRSYSA-N	185.223	0.038	0	40	ACAB	
CCOC(=O)C1=CC=C(CN)C1	255190233	VTLUOEDQRULUGM-UHFFFAOYSA-N	167.208	0.765	0	40	ACAB	
Cn1nnnc1NCc1ccccc1	301651	UPTLFEOYVRFYJA-UHFFFAOYSA-N	189.222	0.822	0	40	ACAB	
CCCOC(=O)CC[C@H](N)C(=O)O	1747796	IPFIRMZJPLFVCD-LURJTMIESA-N	189.211	0.132	0	40	ACAB	
Cc1cc(O)cc(=O)n1[C@@H](C)C(=O)O	11770336	FKYJREKCAWKWJX-LURJTMIESA-N	197.190	0.508	0	40	ACAB	biogenic
O=C(O)c1cc(CO)ccn1	11919356	QMLYYPGJXCVEHA-UHFFFAOYSA-N	153.137	0.272	0	40	ACAB	
Cc1nnc(NCC(C)C)[nH]c1=O	11990303	SQHUEOOHRFOPFY-UHFFFAOYSA-N	182.227	0.541	0	40	ACAB	
CC(C)(C)c1nc(O)cc(=O)[nH]1	14982333	HRVWBFSYFICPAS-UHFFFAOYSA-N	168.196	0.773	0	40	ACAB	
C[C@@H](N)CN1CCSCC1	20257456	GBWCQMGQFGPOPX-SSDOTTSWSA-N	160.286	0.382	0	40	ACAB	
Cc1ccnc(C=O)n1	20441884	UBGSMHJOMIMVAW-UHFFFAOYSA-N	122.127	0.598	0	40	ACAB	
C1CN[C@@H]2COCC[C@@H]2C1	24181052	AWUHIBIWUREKQK-JGVFFNPUSA-N	141.214	0.775	0	40	ACAB	
CCCCS(=O)(=O)NC[C@@H](C)O	32009297	GZXCQEIHZYAONF-SSDOTTSWSA-N	195.284	0.087	0	40	ACAB	
c1cn2cc[nH]c2n1	34437961	WWWMWOWPAWAERK-UHFFFAOYSA-N	107.116	0.662	0	40	ACAB	
CN(C(=O)C1CC1)C1CCNCC1	36282834	BEYSJRJRDDRSAW-UHFFFAOYSA-N	182.267	0.607	0	40	ACAB	
COC(=O)[C@H]1[C@H]2C[C@@H]3[C@H](C2=O)[C@@H]31	36404261	JSISJOWGBCKCEN-XUVCUMPTSA-N	166.176	0.240	0	40	ACAB	
CNC1(C(=O)OC)CCCC1	37447846	CLLBVZMAXCBAFJ-UHFFFAOYSA-N	157.213	0.692	0	40	ACAB	biogenic,in-vitro
CN(C(=O)C1CCC1)[C@@H]1CCCNC1	37470132	JMUCRRXMAZROEK-SNVBAGLBSA-N	196.294	0.997	0	40	ACAB	
N[C@@H]1CCN(C(=O)C2CCCC2)C1	50228399	AWEKFLBBQMOTJB-SECBINFHSA-N	182.267	0.736	0	40	ACAB	
Cc1nccc(N2CCC(N)CC2)n1	54935123	UXJXGDDZKLKKEW-UHFFFAOYSA-N	192.266	0.713	0	40	ACAB	
CNC(=O)C[C@@H](CN)c1ccccc1	57488635	LAEIWQDJCUVCLJ-JTQLQIEISA-N	192.262	0.865	0	40	ACAB	
Cc1c(C(=O)O)[nH]ccc1=O	65742938	VPBDBXNKSJRYEH-UHFFFAOYSA-N	153.137	0.382	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCc2cn[nH]c2C1	71790289	VMJCCYRJNABUBO-RXMQYKEDSA-N	166.180	0.599	0	40	ACAB	in-vitro
C[C@H](O)[C@@H]1C[C@H](F)CN1	72208848	PEWJKGJOICHTCR-ZLUOBGJFSA-N	133.166	0.067	0	40	ACAB	
O=C(O)[C@H]1CCc2oncc2C1	74336932	GQMFPXJNKIUJEV-YFKPBYRVSA-N	167.164	0.864	0	40	ACAB	
O=C(O)c1cc(C2CCNCC2)n[nH]1	75914039	IZAPZPCRSAJOOQ-UHFFFAOYSA-N	195.222	0.575	0	40	ACAB	
CN(CC(=O)O)C[C@H]1CCCN1C	83318506	CQVQVVGFUXXQDT-MRVPVSSYSA-N	186.255	0.097	0	40	ACAB	
CC(=O)c1ccc(C(N)=O)[nH]1	85398494	JYRNTPPDQMWZSB-UHFFFAOYSA-N	152.153	0.316	0	40	ACAB	
FCCCc1nnn[nH]1	88025819	POWVWZWSZLMPMT-UHFFFAOYSA-N	130.126	0.102	0	40	ACAB	
Cc1cnc(C(=N)N)nc1	95743214	SFLAPVHLOWQCHH-UHFFFAOYSA-N	136.158	0.069	0	40	ACAB	
CCS(=O)(=O)CC1(CO)CCC1	96532062	ZJEBBTISBNIRMA-UHFFFAOYSA-N	192.280	0.584	0	40	ACAB	
CCn1[nH]cc2c(=O)ncnc1-2	103720063	NDTGGJUZQMESAW-UHFFFAOYSA-N	164.168	0.091	0	40	ACAB	in-vitro
N[C@@]1(C(=O)O)CCCc2cnccc21	104675460	LXFVHZXAUMGPCR-JTQLQIEISA-N	192.218	0.657	0	40	ACAB	
COC(=O)[C@H](C)[C@H]1CCCNC1	107333088	TTYJHBMVCJYYQI-SFYZADRCSA-N	171.240	0.795	0	40	ACAB	in-vitro
OC1(CN2CCC2)CCC1	221140223	XNRSRFGHBBCQRS-UHFFFAOYSA-N	141.214	0.607	0	40	ACAB	
C[C@@H]1CCC[C@@]2(C1)[C@@H](N)C(=O)N2C	256051963	LHHOAJZZKBRLMR-KHQFGBGNSA-N	182.267	0.735	0	40	ACAB	
COC(=O)[C@@H](F)C(=O)C(C)C	256053665	SIIWBJYLOHZPNY-YFKPBYRVSA-N	162.160	0.723	0	40	ACAB	
O=C(N[C@@H]1CC[C@@H]1O)C1CC1	585297871	LLBJPLQCTNVVSL-RQJHMYQMSA-N	155.197	0.036	0	40	ACAB	
Cc1cc(C(=O)N[C@@H]2CC[C@@H]2O)no1	585298366	URBCXGHAUJDMDR-SVRRBLITSA-N	196.206	0.236	0	40	ACAB	
NN[C@@H]1CCC(F)(F)C1	710681132	CSTFGSZSLDAZGF-SCSAIBSYSA-N	136.145	0.638	0	40	ACAB	
CO/C(C)=C\C(=O)O	334833	BNKISRDHFGXPMO-ARJAWSKDSA-N	116.116	0.621	0	40	ACAB	
CSC[C@@H](C)[C@H](N)C(=O)O	1763739	JNHATNWAMGXQJQ-UHNVWZDZSA-N	163.242	0.397	0	40	ACAB	
CCC[C@H](O)CN(C)C	2041888	MZLDACGYLPYWMZ-ZETCQYMHSA-N	131.219	0.709	0	40	ACAB	
Nc1nn(CCC(=O)O)cc1Cl	2537415	QWBCQBAMCWCPMP-UHFFFAOYSA-N	189.602	0.593	0	40	ACAB	
COc1ccc(N)cc1CN	2573845	KDIUEAHNDJOIFR-UHFFFAOYSA-N	152.197	0.736	0	40	ACAB	in-vitro
CC(C)OC(=O)c1ccc[n+]([O-])c1	2730497	LFKZBPMRPGGIES-UHFFFAOYSA-N	181.191	0.885	0	40	ACAB	
O[C@@H]1CCN[C@@H]2CCC[C@H]12	3165406	QBJPYDROHNVNAT-XLPZGREQSA-N	141.214	0.509	0	40	ACAB	
O=C(O)[C@@H](F)Sc1ncccn1	4014712	BLJHCMCKRYBABF-BYPYZUCNSA-N	188.183	0.949	0	40	ACAB	
CNCc1cncn1C	4277297	YZCXLAHTHBVYGB-UHFFFAOYSA-N	125.175	0.140	0	40	ACAB	in-vitro
C[C@@H]1CC(O)(C(=O)O)C[C@@H](C)N1C	4602163	KIIIHZXVQXRPEX-RNFRBKRXSA-N	187.239	0.305	0	40	ACAB	
Cn1nc(O)c(Cl)c(Cl)c1=O	5491024	PQOFJFPDEMHQNW-UHFFFAOYSA-N	195.005	0.793	0	40	ACAB	
CC1(C)SC[C@@H](C(=O)O)NC1=O	5727646	GWMBJMYQZAVSRN-BYPYZUCNSA-N	189.236	0.081	0	40	ACAB	in-vitro
CNC(=S)Nc1ccncc1	5798177	XHEDXCHBELLKIH-UHFFFAOYSA-N	167.237	0.998	0	40	ACAB	
CCCCCNC(=O)C(=O)NC	9994420	VGHPYFVZODSOSS-UHFFFAOYSA-N	172.228	0.039	0	40	ACAB	
Nc1ccn(CC(F)F)n1	12395178	IEUJFYRUNRRGQY-UHFFFAOYSA-N	147.128	0.730	0	40	ACAB	in-vitro
COc1cc(N)c(C(=O)O)cc1O	13350973	UDLWJRJHSHVPGS-UHFFFAOYSA-N	183.163	0.681	0	40	ACAB	in-vitro
NCc1noc(CN2CCCC2)n1	16944069	LWXRLKZPQIPAAT-UHFFFAOYSA-N	182.227	0.124	0	40	ACAB	
Nc1ncnn1Cc1ccccc1	16955577	FEKTZCRTGOLRRL-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
CCCC1=Nn2c(n[nH]c2=S)NN1	16983293	UJBDYHATWNRSOB-UHFFFAOYSA-N	198.255	0.832	0	40	ACAB	
NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1	21351181	RAVIVYHUYHDADD-ZETCQYMHSA-N	196.250	0.263	0	40	ACAB	
O=C(O)[C@@H]1CCSC1	34099550	BSNQHVPRAPQLSW-SCSAIBSYSA-N	132.184	0.824	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)Cc1cccs1	34198556	PNFKFTGEDLBMPB-ZETCQYMHSA-N	185.248	0.791	0	40	ACAB	
O=C(CO)N1CCc2ccccc21	36761531	QEIBYDKZHUPRHK-UHFFFAOYSA-N	177.203	0.568	0	40	ACAB	in-vitro
CS(=O)(=O)c1nccs1	39234539	TYUVEJPBJIOWSK-UHFFFAOYSA-N	163.223	0.547	0	40	ACAB	
CNC(=O)c1cc(N)ccc1C	41031624	CJFBLRZEQRGODB-UHFFFAOYSA-N	164.208	0.937	0	40	ACAB	
O=C1C[C@@H](c2ccco2)CN1	58517580	BFCRVTRBKUOZPQ-ZCFIWIBFSA-N	151.165	0.883	0	40	ACAB	
CC(=O)N(C1CC1)[C@@H]1CCCNC1	79438207	RBOXZFBSCZVMNO-SNVBAGLBSA-N	182.267	0.749	0	40	ACAB	
O=C(O)c1cnc2c(c1)CCOC2	82397391	BAQDKPQTVHVUNL-UHFFFAOYSA-N	179.175	0.853	0	40	ACAB	
Cc1ncc2n1C[C@H](C(=O)O)CC2	83964196	XVAYSSKGDRDHDD-SSDOTTSWSA-N	180.207	0.839	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](CO)CCO1	84348461	GHJBUFCOONHXFD-BQBZGAKWSA-N	130.187	0.794	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](C)CCO	84377702	ARPFQJSOTZIOMN-WDSKDSINSA-N	117.192	0.352	0	40	ACAB	
CO[C@@H]1[C@H](CO)C12CCOCC2	96509559	CWMQEWNAKBANOG-JGVFFNPUSA-N	172.224	0.420	0	40	ACAB	
N[C@H]1CC[C@H](CC(=O)O)CC1	100055182	XVDSFSRMHSDHGJ-KNVOCYPGSA-N	157.213	0.979	0	40	ACAB	
C[C@]1(O)CC[C@H](C(=O)O)C1	213465755	JPTYCJFWYHNOFX-FSPLSTOPSA-N	144.170	0.622	0	40	ACAB	
CC1(C)CC[C@H]([C@H](O)CN)O1	256053287	QWAVWAYVTWWUTI-RNFRBKRXSA-N	159.229	0.264	0	40	ACAB	
O=C(O)[C@@H]1NC[C@@H]2CC[C@@H]21	258615838	WGVSZLKCAUSBGO-HCWXCVPCSA-N	141.170	0.069	0	40	ACAB	
CP(C)(=O)c1cc[nH]c(=N)c1	1857785415	MNUOCCWPLNFUJZ-UHFFFAOYSA-N	170.152	0.742	0	40	ACAB	
C=Cn1nccc1C(=O)O	801108	IADHRHJRSDCULU-UHFFFAOYSA-N	138.126	0.682	0	40	ACAB	
CCN1CCC(=O)[C@@H](C)C1	1235041	DZPMPRBBBQMILW-ZETCQYMHSA-N	141.214	0.917	0	40	ACAB	in-vitro
NC[C@H](Oc1ccc(F)cc1)C(=O)O	1511938	JSXMNBUXFWDYOB-QMMMGPOBSA-N	199.181	0.616	0	40	ACAB	in-vitro
Cc1cccc2c1C(=O)NC2=O	1571181	ABCGRFHYOYXEJV-UHFFFAOYSA-N	161.160	0.879	0	40	ACAB	in-vitro
CCN(CC)[N+](=O)[O-]	1668618	QAXAHXNXXIWQIZ-UHFFFAOYSA-N	118.136	0.520	0	40	ACAB	
CCC1=N[C@H](C)CN1	2040160	SHYARJUKNREDGB-RXMQYKEDSA-N	112.176	0.787	0	40	ACAB	
O=C(O)[C@@H]1CCC=N1	3870284	DWAKNKKXGALPNW-BYPYZUCNSA-N	113.116	0.304	0	40	ACAB	endogenous,in-man
CC(C)[C@@H]1CNC[C@H]1C(=O)O	4241733	NQULSPPHDFWDLL-NKWVEPMBSA-N	157.213	0.563	0	40	ACAB	
CCOC(=O)/C=C/[C@H]1O[C@H]1C	4729790	SLYGAZAJIHMCNT-LYNIJRAASA-N	156.181	0.893	0	40	ACAB	
CC(=O)Nc1nnc(-c2ccno2)o1	12234348	XQJKYOPYEVOTFU-UHFFFAOYSA-N	194.150	0.683	0	40	ACAB	
CCCC[C@H](CO)C(=O)O	16698003	ICBHDGOFKNWYJO-ZCFIWIBFSA-N	146.186	0.870	0	40	ACAB	
C[C@H]1COc2ccnn2C1	18554886	IMMKANYCMSJHMF-ZCFIWIBFSA-N	138.170	0.912	0	40	ACAB	
Cc1ccoc1CNN	19397659	BEXKWOWLMSAKIB-UHFFFAOYSA-N	126.159	0.551	0	40	ACAB	
C[C@@](N)(C(=O)O)c1ccc(O)cc1	19518707	VCIPIPFJHGBKTL-VIFPVBQESA-N	181.191	0.651	0	40	ACAB	biogenic,in-vitro
N[C@@H]1C=CCC1	34080613	VSYCRDXNSAXDIU-RXMQYKEDSA-N	83.134	0.664	0	40	ACAB	
C[C@H](CS[C@@H](C)C(=O)O)C(=O)O	34111092	YFXYLSSOKGLAKG-UHNVWZDZSA-N	192.236	0.913	0	40	ACAB	in-vitro
C1Cc2nnc(C3CCNCC3)n2C1	36378529	KFGHIVUUNGDEIR-UHFFFAOYSA-N	192.266	0.691	0	40	ACAB	in-vitro
O=C1C[C@H](c2ccccc2F)C(=O)N1	41206122	PPSZALYDZSHGKC-SSDOTTSWSA-N	193.177	0.956	0	40	ACAB	in-vitro
NC[C@H]1CC12CCOCC2	54587780	AZHAYPBYLOQJFW-SSDOTTSWSA-N	141.214	0.762	0	40	ACAB	in-vitro
CN[C@@H]1CCCC[C@@H]1S(C)(=O)=O	54930284	QSOXLKJJIZJVNM-SFYZADRCSA-N	191.296	0.562	0	40	ACAB	in-vitro
CN(C)C(=O)[C@H]1CCC[C@@H](N)C1	55086529	QCXYZVDUCFHTTO-JGVFFNPUSA-N	170.256	0.592	0	40	ACAB	in-vitro
CC1(C)[C@H]2OCC[C@@H]2[C@H]1O	68576769	HASPJWYKJWCIDG-QYNIQEEDSA-N	142.198	0.792	0	40	ACAB	in-vitro
O=S1(=O)CC[C@]2(CCCNC2)C1	70063921	LIFASBZAWLZEKC-QMMMGPOBSA-N	189.280	0.175	0	40	ACAB	
CNC(=O)C1CCOCC1	70186872	MGZFJPUAQNIUOD-UHFFFAOYSA-N	143.186	0.159	0	40	ACAB	in-vitro
COc1ncc(C(C)=O)cn1	75067544	DWZJXRXUTGETEU-UHFFFAOYSA-N	152.153	0.688	0	40	ACAB	
COc1c(C)ccc[n+]1[O-]	79058000	LETGPJBUDGPASO-UHFFFAOYSA-N	139.154	0.637	0	40	ACAB	
COC(=O)[C@H](N)CC1CCC1	83839150	OSNABBUZQXAKSC-SSDOTTSWSA-N	157.213	0.677	0	40	ACAB	in-vitro
COc1cnc(C(=O)O)cc1OC	84226612	VHFJYYBVBBFJNT-UHFFFAOYSA-N	183.163	0.797	0	40	ACAB	in-vitro
CO[C@H]1[C@H](N)C12CCOCC2	96509568	VCEKTHRYBQROFG-BQBZGAKWSA-N	157.213	0.139	0	40	ACAB	
O=C1CCC[C@@H]2[C@@H]3CNC[C@H](C3)CN12	100069288	KWVYCGMBGRYVQH-LPEHRKFASA-N	194.278	0.607	0	40	ACAB	
COC/C=C/S(C)(=O)=O	138059978	GBAVGGWBWZOODF-HWKANZROSA-N	150.199	0.191	0	40	ACAB	
COC(=O)[C@@H]1CCC(=O)N(C(C)C)C1	218288836	OJJSUSSGWMDSMJ-MRVPVSSYSA-N	199.250	0.806	0	40	ACAB	
CCOC(=O)[C@]12CNCC[C@H]1C2	218417940	YBKIYPUZUSZZFL-IONNQARKSA-N	169.224	0.549	0	40	ACAB	
Cn1c(O)nnc1[C@H]1CCCO1	585650603	CFCHCNBNNNZKKK-RXMQYKEDSA-N	169.184	0.372	0	40	ACAB	
CC(C)[C@@H]1O[C@H](C)[C@H]1N	952998409	JQTHWNWNIOZBQL-QYNIQEEDSA-N	129.203	0.757	0	40	ACAB	
O=C(O)C[C@H]1CCOC2(COC2)C1	953109461	YRECXTMUVQLIHY-SSDOTTSWSA-N	186.207	0.657	0	40	ACAB	
CCCCNC1=NCCN1	1668216	SDKWEOWWCMTCKP-UHFFFAOYSA-N	141.218	0.335	0	40	ACAB	
O=C(O)c1cc[nH]c(=S)n1	1690674	XQUCNVOTCGTCKR-UHFFFAOYSA-N	156.166	0.837	0	40	ACAB	
CCOC(=O)CC(=O)CCOC	2518222	HDTMYNBYBPPREL-UHFFFAOYSA-N	174.196	0.545	0	40	ACAB	in-vitro
Nc1ccn(Cn2cccn2)n1	2535110	JEVSSXXUFZJQDI-UHFFFAOYSA-N	163.184	0.168	0	40	ACAB	
C[C@@]12CC[C@@](CN)(CC(=O)C1)O2	3851598	YBJILWGAIJVJPI-BDAKNGLRSA-N	169.224	0.616	0	40	ACAB	
O=C(Cc1cccs1)NCCO	4525225	SIPZZHHWFJESTL-UHFFFAOYSA-N	185.248	0.399	0	40	ACAB	
CCCC(=O)N1CCCC1=O	4720896	JTDHUAGBXUTEAW-UHFFFAOYSA-N	155.197	0.936	0	40	ACAB	
CCCC[C@@H]1CC(=O)N[C@H]1C(=O)O	4897370	LIZIEVANDVAGMD-HTRCEHHLSA-N	185.223	0.766	0	40	ACAB	
CCN1CC[C@@H]2OCO[C@@H]2C1	4963074	YCVFQZIUQQPVAN-JGVFFNPUSA-N	157.213	0.454	0	40	ACAB	
CC[C@@]1(C)N[C@@H](C(=O)O)CS1	5180972	HKDAFCRJEPXVCP-VDTYLAMSSA-N	175.253	0.902	0	40	ACAB	
OC[C@@H]1CO[C@H](Cc2ccccc2)O1	5933671	ZPENOSKWEKGDCX-MNOVXSKESA-N	194.230	0.963	0	40	ACAB	endogenous,in-man
CCCCSC[C@@H](N)CO	6379486	NKZIEUQLSXCBST-ZETCQYMHSA-N	163.286	0.839	0	40	ACAB	
Cc1cc(COCC(=O)O)on1	12398799	JLTTUNQXSPDJFU-UHFFFAOYSA-N	171.152	0.584	0	40	ACAB	
CCCCN(C[C@H](C)O)C[C@H](C)O	16638708	UMXUEZVHHYJJQP-UWVGGRQHSA-N	189.299	0.850	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@@H](N)C(C)C	19478750	PJSLBNWKRDGEAM-SFYZADRCSA-N	172.272	0.884	0	40	ACAB	
CC(C)(N)[C@H](O)c1ccncc1	19684183	WNXSOTGMBABGHC-MRVPVSSYSA-N	166.224	0.852	0	40	ACAB	
S=C1NCN(CC2CC2)CN1	20413269	BCLDIWSLILNEOB-UHFFFAOYSA-N	171.269	0.091	0	40	ACAB	
CNC(=O)c1ccc2n1CCN[C@@H]2C	32626979	OYRGMQSSJKXOSC-SSDOTTSWSA-N	193.250	0.512	0	40	ACAB	
CNC(=O)c1ccc(C(=O)OC)cc1	34410955	GPKGXCWOCAUNLQ-UHFFFAOYSA-N	193.202	0.833	0	40	ACAB	
COC(=O)/C=C1/CCCCN1	34566932	MVQWICMCUQFVFB-SREVYHEPSA-N	155.197	0.817	0	40	ACAB	
CCc1c[nH]c(=O)[nH]1	34588926	YNKXUNTWNWDIED-UHFFFAOYSA-N	112.132	0.265	0	40	ACAB	in-vitro
Cc1sc(N)nc1C=O	39061055	VFZYAYKDKTZKMV-UHFFFAOYSA-N	142.183	0.846	0	40	ACAB	
O=C1[C@H]2CC[C@@H]1CNC2	39095783	LKWRGVRWBYLOFM-OLQVQODUSA-N	125.171	0.185	0	40	ACAB	
CC1(C)OC[C@@H](/C=C\CO)O1	39342139	OZYZQEWPEYGVRU-KFOINNEUSA-N	158.197	0.686	0	40	ACAB	
NCc1cc2c([nH]c1=O)CCC2	43404609	ACEPGLSYFIHKNB-UHFFFAOYSA-N	164.208	0.322	0	40	ACAB	in-vitro
O=C(O)c1cn(C[C@H]2CCOC2)nn1	50213460	XYHRNKMEKLECCT-ZCFIWIBFSA-N	197.194	0.013	0	40	ACAB	
CC[C@@H](C)[C@@H](C)S(N)(=O)=O	50350578	HDAFKWZTMKJDTA-PHDIDXHHSA-N	165.258	0.710	0	40	ACAB	in-vitro
OCCc1cn(-c2ccccc2)nn1	52221341	FRUJFIHTAAVVJO-UHFFFAOYSA-N	189.218	0.802	0	40	ACAB	
CCn1ncnc1[C@H]1CCCN1	54498971	QEBHLIZVNCQTOD-SSDOTTSWSA-N	166.228	0.723	0	40	ACAB	
NNCCC(F)(F)F	70206020	GIGKEJVFZCRVGL-UHFFFAOYSA-N	128.097	0.402	0	40	ACAB	in-vitro
OCCCc1cn2cccnc2n1	75761028	PPHSYVVKIYXHDR-UHFFFAOYSA-N	177.207	0.654	0	40	ACAB	
CC[C@@H]1CN(C)CCN1	82411193	KZKZKKVCUTUIPF-SSDOTTSWSA-N	128.219	0.300	0	40	ACAB	in-vitro
N[C@H]1CCCOCC1	82411717	JWKWKYIUVWBSCM-LURJTMIESA-N	115.176	0.514	0	40	ACAB	in-vitro
Nc1nc2c(O)cccn2n1	82729121	DHZJZGXTSGNISR-UHFFFAOYSA-N	150.141	0.017	0	40	ACAB	
COc1nn(C)cc1C(C)=O	82843108	WVMOJXXTTNNREB-UHFFFAOYSA-N	154.169	0.631	0	40	ACAB	
N[C@@H]1CC[C@H](C(=O)N2CCCC2)C1	85008805	SAEUPIMIRKHBCD-DTWKUNHWSA-N	182.267	0.736	0	40	ACAB	
COC(=O)[C@H](N)Cc1cccc(C)n1	86136374	KMVZQJNHMBBOCW-SECBINFHSA-N	194.234	0.433	0	40	ACAB	
c1nc2c([nH]1)CCOC2	88189916	YXRQDZSLPRQXDD-UHFFFAOYSA-N	124.143	0.482	0	40	ACAB	
CCN1CCC[C@@H](n2cc(N)nn2)C1	95097700	ORKOWPGIWGXTPL-MRVPVSSYSA-N	195.270	0.517	0	40	ACAB	
NCc1noc(C(F)F)n1	95532794	QJCJMJHITQORCA-UHFFFAOYSA-N	149.100	0.466	0	40	ACAB	
COC(=O)[C@@H](F)C(OC)OC	95611782	AYPFYXOOTLANGP-SCSAIBSYSA-N	166.148	0.116	0	40	ACAB	
O=C(O)c1ccn(CC2CC2)c(=O)c1	98214090	CDWYULSCTWVIGE-UHFFFAOYSA-N	193.202	0.957	0	40	ACAB	
C1C[C@@H]2CC[C@@H](CN1)O2	100914686	WWPSNCRLHCSSDS-BQBZGAKWSA-N	127.187	0.527	0	40	ACAB	
OC[C@H]1C2[C@H]3C4C5[C@@H]3C([C@@H]5[C@@H]42)[C@H]1CO	100970787	OTOALFRAOJIXOA-LDDODHGVSA-N	192.258	0.201	0	40	ACAB	
FC1(F)CO[C@@]2(CCNC2)C1	104551712	WUOZAQLQEXWABO-LURJTMIESA-N	163.167	0.774	0	40	ACAB	
CO[C@H]1CC[C@@H]1CN	146348149	WPSNXSHPRYDAHQ-RITPCOANSA-N	115.176	0.370	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H]2CC(=O)N[C@H]1C2	217612457	VDEKTEHQRCGTJV-CSMHCCOUSA-N	197.234	0.464	0	40	ACAB	
O=C(O)C1=N[C@H]2CCOC[C@@H]2S1	238701769	LYGGIBPKYXRWAL-WHFBIAKZSA-N	187.220	0.374	0	40	ACAB	
CO[C@]12CN(C)CC[C@@H]1[C@H]2C(=O)O	238850883	DFJHSTIEMBTWCL-BKPPORCPSA-N	185.223	0.038	0	40	ACAB	
C[C@H](O)[C@@H]1[C@H](C)N[C@@H](C(=O)O)[C@@H]1C	242592427	OUGUROIBXKNTGI-IMFYSGRJSA-N	187.239	0.064	0	40	ACAB	
CCn1cc([C@@H](C)NC)nn1	306273446	ZNYBPMVXGGLMFQ-ZCFIWIBFSA-N	154.217	0.578	0	40	ACAB	
NCCn1cc(-c2ccncc2)cn1	306442177	WPELLYBAVXYFEL-UHFFFAOYSA-N	188.234	0.904	0	40	ACAB	
C[C@@H]1CCN[C@@H]1C(C)(C)O	575421893	CGLSHZNBMRQELI-RQJHMYQMSA-N	143.230	0.755	0	40	ACAB	
c1cnc(O[C@H]2CCOC2)cn1	585654365	HIZSPKLUSMMYCP-ZETCQYMHSA-N	166.180	0.644	0	40	ACAB	
CC[C@H](CO)N1CCc2nc[nH]c2C1	929069983	PGBOTMMMCGEVDM-MRVPVSSYSA-N	195.266	0.539	0	40	ACAB	
OC[C@H]1Cc2ccccc2[C@H]1O	507213	NVDVBBPSEMNODG-SCZZXKLOSA-N	164.204	0.885	0	40	ACAB	
CCCCCN1C(=O)CNC1=O	1695290	YBHLHTLUDCGLJV-UHFFFAOYSA-N	170.212	0.728	0	40	ACAB	
CC1=NNC(=O)C1(C)C	4962236	OYYADIVZIRDZGB-UHFFFAOYSA-N	126.159	0.518	0	40	ACAB	
CCN1C(=O)CC(C(=O)OC)=C1C	5023215	PTOBSMRPBZWVCO-UHFFFAOYSA-N	183.207	0.686	0	40	ACAB	
CCC[C@@H]1ON1C	5843213	QDNVKESMWBRZQC-ZBHICJROSA-N	101.149	0.990	0	40	ACAB	
CC1=C(C(=O)O)[C@@H](C)CC(=O)N1	17420334	LYHRBJOXLDEXIC-BYPYZUCNSA-N	169.180	0.501	0	40	ACAB	
O=C(c1ccco1)N1CCC(O)CC1	19780633	DBNQQDLEOLBETR-UHFFFAOYSA-N	195.218	0.877	0	40	ACAB	
C[C@H](NCc1ccco1)C(=O)O	20216490	VUBJFICSUDBNJD-LURJTMIESA-N	169.180	0.842	0	40	ACAB	
COC(=O)[C@@H](C)C[C@H](C)C(=O)O	32216383	TXVYGBGEKZBRST-WDSKDSINSA-N	174.196	0.906	0	40	ACAB	
CON(C)C(=O)c1ccc(C)n1C	32903883	UFBGIEJULYRWPR-UHFFFAOYSA-N	182.223	0.967	0	40	ACAB	
CN(CCO)C(=O)c1ccc(O)cc1	37853814	IFNMOQWYLKXCLL-UHFFFAOYSA-N	195.218	0.457	0	40	ACAB	in-vitro
O=c1nc(Cl)[nH]c2ncccc12	40448324	DVTKOFMIBKSVCJ-UHFFFAOYSA-N	181.582	0.972	0	40	ACAB	
C[C@@H](N)C(=O)N1Cc2ccccc2C1	50912415	ROGSNODZJLQUKG-MRVPVSSYSA-N	190.246	0.876	0	40	ACAB	in-vitro
COCCCNC(=O)c1cccn1C	65564639	OSFCQAIZGYZECZ-UHFFFAOYSA-N	196.250	0.791	0	40	ACAB	
Cn1cc(C(=O)NC2CC2)cn1	70224717	XFUIVPJXERWMQH-UHFFFAOYSA-N	165.196	0.312	0	40	ACAB	
CN[C@]1(CO)CC[C@@H](C)C1	70645180	BWVIEJUDHDGMIB-HTQZYQBOSA-N	143.230	0.757	0	40	ACAB	in-vitro
COC(=O)C(C)(C)[C@@H](C)N	75537579	HYUUPJAZVLZSGD-RXMQYKEDSA-N	145.202	0.533	0	40	ACAB	
C[C@@H](N)CCc1cn[nH]c1	76573874	PUBBQWAEJCZDLJ-ZCFIWIBFSA-N	139.202	0.690	0	40	ACAB	
CC1(C)OC[C@@H](CNC(=O)C2CC2)O1	79107395	BOXMUGALSOZALJ-MRVPVSSYSA-N	199.250	0.664	0	40	ACAB	
c1cnnc([C@H]2CCNC2)c1	82840253	KSRWKOAMFZVBQA-ZETCQYMHSA-N	149.197	0.554	0	40	ACAB	
Cc1nn(C)cc1[C@H](C)C(=O)O	82853467	FDXHXPZBABPMQV-YFKPBYRVSA-N	168.196	0.917	0	40	ACAB	
CCc1c(C(=O)O)nc[nH]c1=O	84428850	JTULPICQOWOTGP-UHFFFAOYSA-N	168.152	0.031	0	40	ACAB	
CNCc1ccn(CCF)n1	95093822	VLVWNRSDZHJUFM-UHFFFAOYSA-N	157.192	0.572	0	40	ACAB	
CC1(C)SC[C@H]1N	96034577	BHIGXGGBHPDRAL-SCSAIBSYSA-N	117.217	0.839	0	40	ACAB	in-vitro
COCC(=O)Nc1cc(O)ccn1	98175308	APARTNVTEDZHHU-UHFFFAOYSA-N	182.179	0.372	0	40	ACAB	
CN1[C@@H]2CC[C@@H]1CC(CO)C2	100012890	BIGDJAVQKHVADY-RKDXNWHRSA-N	155.241	0.852	0	40	ACAB	
OCCN(CCO)C1[C@H]2CCCC[C@H]12	105980851	PQPPAWXFIUONEF-UWVGGRQHSA-N	199.294	0.462	0	40	ACAB	
COCCCCC(=O)OC	139848123	KXJQONGIRYVMNN-UHFFFAOYSA-N	146.186	0.976	0	40	ACAB	
CC(C)OCc1nnc2n1CCNC2	159117083	JVLBSIQJHMHCMC-UHFFFAOYSA-N	196.254	0.306	0	40	ACAB	
Nc1nc(C(F)F)c2nc[nH]c2n1	217639593	OFHYBNIXPAYEGO-UHFFFAOYSA-N	185.137	0.873	0	40	ACAB	
O[C@H]1C=C[C@H](F)C1	307059788	CLVDAZFXWBIYEJ-WHFBIAKZSA-N	102.108	0.645	0	40	ACAB	
CSc1c(C(=O)O)ccc[n+]1C	334934	FDNATJWJFBXLEE-UHFFFAOYSA-O	184.240	0.931	0	40	ACAB	
C[C@@](N)(C(=O)O)C1CCCC1	2036585	VGCQXKMLMVNSPM-QMMMGPOBSA-N	157.213	0.979	0	40	ACAB	
CCCCCNC(N)=O	3047730	MONRWRVYLOHUFA-UHFFFAOYSA-N	130.191	0.845	0	40	ACAB	in-vitro
O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	4321854	IVVOCRBADNIWDM-UMRXKNAASA-N	184.191	0.818	0	40	ACAB	
CC(=O)N1CCC2(CC1)OCCO2	11638209	JCOXNZIRVHDDAM-UHFFFAOYSA-N	185.223	0.372	0	40	ACAB	
NC(=O)c1nc(-c2ccccn2)no1	12390021	BZUJKTMTOZCKSD-UHFFFAOYSA-N	190.162	0.231	0	40	ACAB	
COCCc1ncc(C(=O)O)cn1	14608609	MWWUDAUWBKCKBF-UHFFFAOYSA-N	182.179	0.364	0	40	ACAB	
COC(=O)NC(C)(C)C(=O)O	17537125	GQSBWCLCEYQKPE-UHFFFAOYSA-N	161.157	0.206	0	40	ACAB	in-vitro
CCN(CC)C[C@@H]1CCNC1	20440449	HOIFYAYAOLSLBR-SECBINFHSA-N	156.273	0.938	0	40	ACAB	in-vitro
O=Cc1ccc(CO)cn1	34078177	WUWFBNSOXRHAGH-UHFFFAOYSA-N	137.138	0.386	0	40	ACAB	
CCOC(=O)[C@@H]1CCC(=O)NC1	34548644	GWORLJZWUFKLLH-ZCFIWIBFSA-N	171.196	0.076	0	40	ACAB	in-vitro
COC(=O)[C@H](N)[C@@H](C)OC(C)(C)C	34888247	FJJWGZOCZQHVEO-RNFRBKRXSA-N	189.255	0.690	0	40	ACAB	
CCC(=O)N(C)C1CCNCC1	36283071	LECBBGYIXBZWIA-UHFFFAOYSA-N	170.256	0.607	0	40	ACAB	
NC(=O)CCc1cccc(N)c1	37222733	QCYCUIGAICOZNN-UHFFFAOYSA-N	164.208	0.687	0	40	ACAB	
CCC(CC)[C@@H](N)CN	38644119	MFXNMXAUQXIAHJ-ZETCQYMHSA-N	130.235	0.709	0	40	ACAB	
COC(=O)c1ccc(N)c(C)n1	39058509	HTXWFPWIDMWTDM-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
NC(=O)c1cccc(F)c1O	39059598	UHENYZCNMUXRHF-UHFFFAOYSA-N	155.128	0.630	0	40	ACAB	
Cc1ccc([C@@H](N)C(N)=O)s1	41675354	LQLDNLNAECVXEJ-ZCFIWIBFSA-N	170.237	0.542	0	40	ACAB	
C[C@H]1CC[C@@H](O)CN1	72231383	UAZCJMVDJHUBIA-NTSWFWBYSA-N	115.176	0.119	0	40	ACAB	in-vitro
CCc1n[nH]c(=O)c(CN)c1CC	78210659	GXYDRMDRTXLIHI-UHFFFAOYSA-N	181.239	0.353	0	40	ACAB	in-vitro
CC(=O)NCCc1ncc[nH]1	78219231	FVSHCQKVYISQGC-UHFFFAOYSA-N	153.185	0.088	0	40	ACAB	
NCCn1cc(-c2ccsc2)nn1	82017951	GAZUKSQMZYHAGN-UHFFFAOYSA-N	194.263	0.965	0	40	ACAB	
C1COC[C@@]2(C1)CNCCO2	82405950	VLZUSDJYVDSYJG-MRVPVSSYSA-N	157.213	0.155	0	40	ACAB	in-vitro
C[C@H]1OCC[C@]1(C)C(=O)O	84249291	BYWQLYRFPBSKKP-VDTYLAMSSA-N	144.170	0.886	0	40	ACAB	in-vitro
Cc1cnc(CCO)cn1	84283901	NNXNGTCNZDIBHQ-UHFFFAOYSA-N	138.170	0.320	0	40	ACAB	in-vitro
C[C@@H]1CNC[C@@H](C)S1=O	85304154	OLIXMODZQVKARI-PHDIDXHHSA-N	147.243	0.115	0	40	ACAB	in-vitro
O[C@H]1CCCc2n[nH]cc21	95221183	KMVPZFQPMBEGDF-ZETCQYMHSA-N	138.170	0.779	0	40	ACAB	
CCO[C@@H]1CO[C@]2(CCCNC2)C1	96223530	GHZKZEAEMVCGMR-VHSXEESVSA-N	185.267	0.934	0	40	ACAB	
C[C@H](OC(F)(F)F)C(=O)O	96308539	DTDBPQYWQLGLLH-REOHCLBHSA-N	158.075	0.996	0	40	ACAB	in-vitro
Nc1nccn1-c1cccnc1	98213824	NTCBRWIFXAIXAC-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
CC(C)(C)n1nc(N)cc1O	100003465	XTHAYULPEAESJA-UHFFFAOYSA-N	155.201	0.926	0	40	ACAB	
CN(C)/C=C\C(N)=S	100228099	CITZWTNUFMSYPZ-ARJAWSKDSA-N	130.216	0.348	0	40	ACAB	
COC(=N)c1cncc(OC)n1	100338530	RCRTVSFDPQCCSK-UHFFFAOYSA-N	167.168	0.457	0	40	ACAB	
CNC(=O)[C@@]12CC[C@H](C1)C(C)(C)[C@H]2O	103697586	ZAAFBPZHGNHDTO-XLDPMVHQSA-N	197.278	0.920	0	40	ACAB	
O=C(O)[C@@]12CC[C@H](C[C@@H]1O)C2	103697931	VNLXGAINUPBXNF-GKROBHDKSA-N	156.181	0.622	0	40	ACAB	
N[C@@H]1CCCn2cc(C(=O)O)nc21	107826657	FTOBKERSUIWWTG-RXMQYKEDSA-N	181.195	0.375	0	40	ACAB	
NC[C@H]1CCCN(CC(F)F)C1=O	217539249	LLIKWHJWFFMBFE-ZCFIWIBFSA-N	192.209	0.449	0	40	ACAB	
OC1CC(CF)C1	257852955	SOVULJRLJUMRNC-UHFFFAOYSA-N	104.124	0.727	0	40	ACAB	
CCN1CC[C@@H](O)C(F)(F)C1	661397354	FCVHQHLBWMLRDQ-ZCFIWIBFSA-N	165.183	0.708	0	40	ACAB	
CC(C)n1ccn(C)c(=O)c1=O	1775967220	JTLIXNHCHZXPMZ-UHFFFAOYSA-N	168.196	0.128	0	40	ACAB	
Cn1ncnc1CO[C@@H]1CCOC1	1848823002	MAPVBEOUNFJVJQ-SSDOTTSWSA-N	183.211	0.121	0	40	ACAB	
CC1(C)OC(=O)C[C@H]1CC(=O)O	518914	NQWMPKJASNNZMJ-RXMQYKEDSA-N	172.180	0.803	0	40	ACAB	biogenic
CNC(=O)c1nnsc1Cl	1416838	RSLAIHGGKPFKDU-UHFFFAOYSA-N	177.616	0.551	0	40	ACAB	
CCOC(=O)[C@@H](CC)[C@@H](C)O	1651876	TYSBSICHVQCQDL-RQJHMYQMSA-N	160.213	0.957	0	40	ACAB	
C1C[C@@H]2N=C3OCC[C@@H]3N=C2O1	1656250	DLSGGUJDFDEIIQ-WDSKDSINSA-N	166.180	0.375	0	40	ACAB	
CCC(=O)OCCN(C)C	1736017	UVSPBAFXKQMDBG-UHFFFAOYSA-N	145.202	0.501	0	40	ACAB	
CN1C(=O)[C@H]2CSCN2C1=S	5567614	NHXOSEFPMNWWGP-SCSAIBSYSA-N	188.277	0.118	0	40	ACAB	
CNC[C@@H](O)c1ccccc1O	5996432	YVGQHEIZCSVQHE-SECBINFHSA-N	167.208	0.645	0	40	ACAB	
C[C@@H](NC(=O)c1ccncc1)C(=O)O	6468786	DYXRSQPSAHILRE-ZCFIWIBFSA-N	194.190	0.285	0	40	ACAB	in-vitro
O=C(O)c1cccnc1OCCO	19870767	SXHVCOKUYSAVPM-UHFFFAOYSA-N	183.163	0.151	0	40	ACAB	in-vitro
COCCNC[C@@H]1CCOC1	19881682	KPXQKDHXRUSCKB-QMMMGPOBSA-N	159.229	0.259	0	40	ACAB	
C[C@@H](N)[C@@H](O)c1cccnc1	20216940	YCESFXKVLQPUBR-HTRCEHHLSA-N	152.197	0.462	0	40	ACAB	
Cn1nc(C=O)c2c1CCC2	20270527	FHMALMRUMWFZBJ-UHFFFAOYSA-N	150.181	0.721	0	40	ACAB	
CCN1CCN(C(=O)[C@H]2C[C@@H]2C)CC1	33019181	AXWVUGWDYXYJFV-UWVGGRQHSA-N	196.294	0.807	0	40	ACAB	
COC(=O)[C@@H](C)C(=O)c1cnccn1	34484707	TVMXIGKZHSBQIP-LURJTMIESA-N	194.190	0.468	0	40	ACAB	
O=C1C=CC(=O)N1C1CCOCC1	36319923	LIYIOWNAWYGSPC-UHFFFAOYSA-N	181.191	0.090	0	40	ACAB	in-vitro
Cn1cc([C@H]2C[C@@H]2C(=O)O)cn1	37381145	BLAROOKLCXZXMV-RQJHMYQMSA-N	166.180	0.608	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]1C(=O)N1CCCC1	37460624	ZAVZAYGIZJDVDE-RNFRBKRXSA-N	183.207	0.330	0	40	ACAB	
Cc1n[nH]c(N(C)C)n1	39191257	GMSZTTJNTMRSFP-UHFFFAOYSA-N	126.163	0.179	0	40	ACAB	
CC1(C)C[C@H](NCCN)CCO1	39949694	PLININLXCGRHGM-MRVPVSSYSA-N	172.272	0.492	0	40	ACAB	
CC(=O)N1[C@@H](C)COC[C@@H]1C	40634398	MVVAELFNRUZXTC-BQBZGAKWSA-N	157.213	0.642	0	40	ACAB	
CCn1nnnc1-c1cccc(N)c1	42014109	FGXMVBWPIAEYAF-UHFFFAOYSA-N	189.222	0.942	0	40	ACAB	in-vitro
O[C@@H]1CCN(CCC2CCNCC2)C1	42783391	GELMPGZBWGOERF-LLVKDONJSA-N	198.310	0.443	0	40	ACAB	
Cc1noc(-c2ccc(=O)[nH]n2)n1	45894102	GVSNEIRZYGSVSS-UHFFFAOYSA-N	178.151	0.128	0	40	ACAB	
c1csc(OC2CNC2)n1	57218585	YIOXSECGDVLEBV-UHFFFAOYSA-N	156.210	0.494	0	40	ACAB	
Cc1cc(N)cc(OCC(N)=O)c1	62701999	CJBGGZOJJGUPTL-UHFFFAOYSA-N	180.207	0.441	0	40	ACAB	
CCN1C[C@@H]2CNC[C@@H](C2)C1	62709944	DXHKWPYRKNCYPI-DTORHVGOSA-N	154.257	0.548	0	40	ACAB	
O=Nn1ccnc1	64220295	JGXVQKUTHDFBCW-UHFFFAOYSA-N	97.077	0.413	0	40	ACAB	in-vitro
C[C@]1(N)CCCOC1	70012137	XUQPKAUREVHBJK-LURJTMIESA-N	115.176	0.514	0	40	ACAB	in-vitro
Nc1ccnc([C@@H]2CCCN2)n1	70628863	UGEJULLEHOXYPW-LURJTMIESA-N	164.212	0.483	0	40	ACAB	
Cc1cncnc1OC1CCNCC1	76635858	UUXYDJQFFRSHIC-UHFFFAOYSA-N	193.250	0.916	0	40	ACAB	
O[C@@H](c1ncn[nH]1)C1CC1	83745875	XXULRJYIGWFINL-RXMQYKEDSA-N	139.158	0.248	0	40	ACAB	
CN(N)c1nccc(C(F)(F)F)n1	84845427	KSHPFMMNRGWDRW-UHFFFAOYSA-N	192.144	0.805	0	40	ACAB	
CCc1nc(CN)ccc1C(=O)O	95347970	SPUPWQYZTVAFBQ-UHFFFAOYSA-N	180.207	0.801	0	40	ACAB	in-vitro
O=C1Cc2cnccc2CN1	95761439	PXOASSQTDFEUJS-UHFFFAOYSA-N	148.165	0.254	0	40	ACAB	in-vitro
NCC[C@@H](CN)C(F)(F)F	96509629	SYZMUZQFMPWRQF-BYPYZUCNSA-N	156.151	0.472	0	40	ACAB	
CCOc1cc(C(=O)O)nc(C)n1	96524169	WAOLXYYOMHQWEH-UHFFFAOYSA-N	182.179	0.882	0	40	ACAB	
CN1[C@H](O)c2ccccc2S1(=O)=O	97757491	PSZCXXSQZYJADH-MRVPVSSYSA-N	199.231	0.312	0	40	ACAB	
Cn1ccnc1[C@H]1OCC[C@@H]1N	98096580	YLFNQHRIQYXGRF-BQBZGAKWSA-N	167.212	0.209	0	40	ACAB	
N[C@@H]1CC[C@H]2NCCC[C@@H]2C1	101467013	JZFOPNSQKQOMJZ-IWSPIJDZSA-N	154.257	0.866	0	40	ACAB	
CC(C)(C)c1nc2n(n1)CCNC2	168239315	KUASBBVZKOQOBX-UHFFFAOYSA-N	180.255	0.679	0	40	ACAB	
Cc1cnnc(N2CCNCC2)c1	217727968	AQFISLTWTPFBRN-UHFFFAOYSA-N	178.239	0.195	0	40	ACAB	
CCOC(=O)C1=C[C@@H]2OC(C)=C[C@H]2N1	228961521	ZMXQISZUHRIWDP-APPZFPTMSA-N	195.218	0.708	0	40	ACAB	
CC(C)[C@@H]1CN(C)CC[C@H]1N	251351591	BOHPLKIHDKSUEO-DTWKUNHWSA-N	156.273	0.921	0	40	ACAB	
O=S1(=O)CCCC[C@]12CCNC2	257832419	JSLHIWQELPVJSX-MRVPVSSYSA-N	189.280	0.317	0	40	ACAB	
COc1nc(Cl)cc(C=O)n1	725326923	HRZAHIDYOQSXLE-UHFFFAOYSA-N	172.571	0.951	0	40	ACAB	
CC1(C2=N[C@H](C(=O)O)NO2)CC1	1083802339	QIFGFLCUZZLNTO-BYPYZUCNSA-N	170.168	0.131	0	40	ACAB	
Cc1nn(C2CCNCC2)nc1C	1888834542	FZLUQCPREWLLLH-UHFFFAOYSA-N	180.255	0.819	0	40	ACAB	
COc1cccc(OC)c1C(N)=O	153015	ZAUCRONGJXRQRD-UHFFFAOYSA-N	181.191	0.803	0	40	ACAB	
NC[C@H](O)COCc1ccccc1	792391	ZGHLNQMMKJNJIH-JTQLQIEISA-N	181.235	0.523	0	40	ACAB	
Cc1ccc(/C=C2/NC(=O)NC2=O)o1	1097410	SVKZXKKTIHBLDS-QPJJXVBHSA-N	192.174	0.768	0	40	ACAB	
CCOC(=O)c1[nH]c(=S)[nH]c1N	1409855	WDZQFCBQYMLRNC-UHFFFAOYSA-N	187.224	0.831	0	40	ACAB	
O=C1OCCN(CCO)C12CCCC2	1677904	QRHROEZTWXUCKW-UHFFFAOYSA-N	199.250	0.150	0	40	ACAB	
COc1ccccc1[C@H](CN)C(=O)O	2586081	DBHXDIUNGGAVSM-QMMMGPOBSA-N	195.218	0.822	0	40	ACAB	
O=C(O)CCN1CCC[C@H](CO)C1	4384339	APRMLBQVNDDKNP-QMMMGPOBSA-N	187.239	0.165	0	40	ACAB	
CCCO[C@@H]1CCS(=O)(=O)C1	5193791	ICUWBSAQKRJBKU-SSDOTTSWSA-N	178.253	0.600	0	40	ACAB	
COCCCNC(=O)C(C)C	5380283	NOHUVRYIPUYVTB-UHFFFAOYSA-N	159.229	0.795	0	40	ACAB	
CN(C)C(=O)[C@H]1CCCO1	6791983	GERPMKMHIZWQKY-ZCFIWIBFSA-N	143.186	0.254	0	40	ACAB	
CCC[C@@H](C)NN	19275710	CSJBVJNWPQVWQP-RXMQYKEDSA-N	102.181	0.638	0	40	ACAB	
CC(=O)NCCNCc1ccsc1	20148768	AHBVDYRMZJHFOR-UHFFFAOYSA-N	198.291	0.974	0	40	ACAB	
Nc1cc[nH]c(=O)c1F	27100502	AILAIIIKPAXPHN-UHFFFAOYSA-N	128.106	0.096	0	40	ACAB	
C[C@@H]1CCC(=O)c2nccc(=O)n21	34099509	YQGXEDNTJHSGRK-ZCFIWIBFSA-N	178.191	0.781	0	40	ACAB	
NC(=O)[C@H]1CCCC[C@@H]1CO	34234396	OEVOZNQMEGBPOA-RQJHMYQMSA-N	157.213	0.270	0	40	ACAB	
C[C@H]1CCC[C@](O)(CN)C1	35278927	HCXBYIHIMJUDJQ-JGVFFNPUSA-N	143.230	0.886	0	40	ACAB	in-vitro
COc1ccnc(OC)c1C=O	35569884	XKWFXQZQXQXGKH-UHFFFAOYSA-N	167.164	0.911	0	40	ACAB	
COc1cccc([C@@H](N)CN)c1	35677103	FEYNEJSEBGSCJI-VIFPVBQESA-N	166.224	0.654	0	40	ACAB	
COC(=O)[C@H](C)CSCCO	36335879	XAFXZVSBSOVWPK-ZCFIWIBFSA-N	178.253	0.521	0	40	ACAB	
CC[C@H](O)CN1CCC(N)CC1	37688251	ZPDWBRRPHYDKFH-VIFPVBQESA-N	172.272	0.180	0	40	ACAB	in-vitro
CCOC(=N)COC	39302468	BBPOSHQFMBVAMI-UHFFFAOYSA-N	117.148	0.647	0	40	ACAB	in-vitro
COCC(=O)N1CCCCC1	39319306	DTZGIEPOXONIFT-UHFFFAOYSA-N	157.213	0.645	0	40	ACAB	
O=C(O)[C@@H]1CCCn2ccnc21	47845034	YPBZAIDTVYRGIL-ZCFIWIBFSA-N	166.180	0.845	0	40	ACAB	in-vitro
CN(C)[C@]1(C)CCNC1	49587180	BHGAPHJDUGWGCK-SSDOTTSWSA-N	128.219	0.300	0	40	ACAB	
NCCc1nnc(S)n1C1CC1	58037999	ZHPZGCDJYDDXNU-UHFFFAOYSA-N	184.268	0.403	0	40	ACAB	in-vitro
NC(=O)[C@@H]1CCC[C@@H](C(=O)O)C1	60280124	CYVYYDYCZRVNSF-PHDIDXHHSA-N	171.196	0.363	0	40	ACAB	in-vitro
CNC(=O)c1ccc(N)cc1OC	69764754	GTYXXHFWHCWIDY-UHFFFAOYSA-N	180.207	0.637	0	40	ACAB	
c1nnnn1C1CC1	73733814	NODJCFKVYMRPKX-UHFFFAOYSA-N	110.120	0.008	0	40	ACAB	
CN1CCC[C@@](C)(CN)C1	77260420	YTUPLWQBDZSEKJ-QMMMGPOBSA-N	142.246	0.677	0	40	ACAB	in-vitro
COC(=O)c1cnc(N)c(O)c1	83428611	JZZUMLPVFMKHKC-UHFFFAOYSA-N	168.152	0.156	0	40	ACAB	
CN(c1ccncn1)C1CCNCC1	107179843	IZXPMWCOTZYTNN-UHFFFAOYSA-N	192.266	0.665	0	40	ACAB	
CC(C)N1C[C@H](O)C[C@@H]1C	107218405	XTBRTPMIUKLFRC-JGVFFNPUSA-N	143.230	0.850	0	40	ACAB	
O=C(O)C1=NN[C@@H](C(F)F)C1	217740722	NXEZWPLKFCFAFA-UWTATZPHSA-N	164.111	0.054	0	40	ACAB	
CC[C@H]1C[C@H](OCCOC)CN1	217863346	PSWNGXXHQDIKHI-IUCAKERBSA-N	173.256	0.790	0	40	ACAB	
C[C@H]1CCCN([C@@H]2CCCNC2=O)C1	334473886	LTLMJQSAFAFDAE-VHSXEESVSA-N	196.294	0.997	0	40	ACAB	
NC1CCC2(CC1)CC(=O)N2	642824826	IAJLXPRMHPVLDD-UHFFFAOYSA-N	154.213	0.146	0	40	ACAB	
CC(C)OCCOCCO	1673346	HRWADRITRNUCIY-UHFFFAOYSA-N	148.202	0.420	0	40	ACAB	
Cc1nc2c(=O)[nH]n(C)c2nc1C	1724921	CKSLPUFDMRUJGX-UHFFFAOYSA-N	178.195	0.273	0	40	ACAB	
COc1ccc2c(c1)[C@@H](O)OC2=O	3847617	KZIXGEBNIHRZHI-VIFPVBQESA-N	180.159	0.857	0	40	ACAB	
CSCc1cc(=O)[nH]c(C)n1	8781697	MABGMPOMECYVQC-UHFFFAOYSA-N	170.237	0.941	0	40	ACAB	
NCCc1nnc(-c2cccnc2)o1	11585746	ZRWGYOOCIXFUPN-UHFFFAOYSA-N	190.206	0.633	0	40	ACAB	
CCC(=O)NCCCC(=O)O	11891815	UFASKFHKXRSOSG-UHFFFAOYSA-N	159.185	0.377	0	40	ACAB	
Cc1nnc2[nH]nc(N)c2c1C	13674785	RVIXOTSPJLNAEI-UHFFFAOYSA-N	163.184	0.552	0	40	ACAB	in-vitro
NCCCNc1nccs1	19480209	CSRJJCRWRJVRFI-UHFFFAOYSA-N	157.242	0.904	0	40	ACAB	
CCNC(=O)[C@@H](N)[C@H](C)CC	19483423	JZAVLWNRYOVJON-RQJHMYQMSA-N	158.245	0.496	0	40	ACAB	
Cc1ccc(N(C)CC(=O)O)nn1	20417946	YMFZAIDZVLPUIX-UHFFFAOYSA-N	181.195	0.306	0	40	ACAB	
Cc1nc(N)ccc1CN	34583572	XZFYVUSVVAWJGM-UHFFFAOYSA-N	137.186	0.431	0	40	ACAB	
O[C@@H]1CCC[C@H]1n1cccn1	37694462	BOKRXYSLZWESBK-HTQZYQBOSA-N	152.197	0.969	0	40	ACAB	
CC(C)OC(=O)C(C)(C)N	39072820	RQXRKAOQBXZNRN-UHFFFAOYSA-N	145.202	0.675	0	40	ACAB	
CNC(=O)[C@@H]1CCCN(C)C1	39140738	RSKNMFIKJMDLHO-SSDOTTSWSA-N	156.229	0.074	0	40	ACAB	
N=C(N)c1cnn(CC(F)(F)F)c1	40544242	BDOFCLKVEFKVDC-UHFFFAOYSA-N	192.144	0.729	0	40	ACAB	
CO[C@@]1(C(=O)O)CCSC1	41922665	XEPQZFPZBUTGPW-LURJTMIESA-N	162.210	0.593	0	40	ACAB	
O[C@H]1CCN(C[C@@H]2CCCNC2)C1	42783250	IKABXZXCBOWJQX-ZJUUUORDSA-N	184.283	0.053	0	40	ACAB	in-vitro
CC(C)CC[C@@H](N)CO	44463875	JTQATQDZVQUMNK-SSDOTTSWSA-N	131.219	0.742	0	40	ACAB	
Cc1cc(N)c2ncnc-2[nH]1	45820900	BMXWAJPATBTJPH-UHFFFAOYSA-N	148.169	0.800	0	40	ACAB	
C1C[C@@H](NC2CC2)CO1	70962318	HTBLNGCMUPXGKA-SSDOTTSWSA-N	127.187	0.527	0	40	ACAB	
CCOC(=O)c1nc(C)nn1C	71009408	VCYYMPFMOTUVNW-UHFFFAOYSA-N	169.184	0.300	0	40	ACAB	in-vitro
CNCc1nc([C@H](C)OC)no1	72266612	RWVLOKYUUAAUOH-YFKPBYRVSA-N	171.200	0.496	0	40	ACAB	in-vitro
COc1cc(N)nnc1OC	79052110	TXNANHICRAXQLV-UHFFFAOYSA-N	155.157	0.076	0	40	ACAB	
COC[C@H]1CCCN(CCO)C1	79391959	FVZFSVHJAVWONN-VIFPVBQESA-N	173.256	0.337	0	40	ACAB	
C[C@]1(c2nccs2)NC(=O)NC1=O	83143606	GFMRGUGYHJTZRI-ZETCQYMHSA-N	197.219	0.198	0	40	ACAB	
O=C1NCCN1C1CCCC1	96373530	NJEIKDHKWKLMNF-UHFFFAOYSA-N	154.213	0.954	0	40	ACAB	in-vitro
C[C@H]1C[C@H]1CN(C)CC(=O)N(C)C	97105595	AVIRGOOLHIXTQY-IUCAKERBSA-N	184.283	0.662	0	40	ACAB	
Cn1ncc2cc(C(=O)O)cc(O)c21	98209697	AQVHQJVCIKOSGM-UHFFFAOYSA-N	192.174	0.977	0	40	ACAB	in-vitro
O=C1C[C@@H]2CO[C@@H](C1)O2	100642329	HCXQQQLFLDDUNB-PHDIDXHHSA-N	128.127	0.091	0	40	ACAB	
OC[C@@H]1C[C@@H]2C[C@@H](O)[C@@H]1C2	104123214	DLMWLCJYHLUYST-RULNZFCNSA-N	142.198	0.386	0	40	ACAB	
CCCNC(=O)/C=C\C(=O)NCCC	104185571	LGGLBESHUDPAEE-WAYWQWQTSA-N	198.266	0.595	0	40	ACAB	
N[C@@H]1C[C@@H]2CC[C@H](C1)N2	104588448	ZERCTXGMBRAWQP-KVSKUHBBSA-N	126.203	0.228	0	40	ACAB	
O=C1C[C@H]2C[C@H]1CO2	196670400	MHQWNOCGIPVYED-CRCLSJGQSA-N	112.128	0.364	0	40	ACAB	
CN(N)c1cc(F)ccn1	199545137	OTKOURGNAXHZNP-UHFFFAOYSA-N	141.149	0.531	0	40	ACAB	
CN1CCNC2(CCC2)C1	201687085	HIBNUPZVTJUFHV-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H](O)CS1	225799836	VXGCPJFGVCOKBU-WHFBIAKZSA-N	162.210	0.328	0	40	ACAB	
CC[C@@]1(C)C[C@]1(N)C(=O)O	256052994	PPDKKMDHICBBHJ-BQBZGAKWSA-N	143.186	0.589	0	40	ACAB	
Cc1cc(OC2COC2)nc(C)n1	585651725	SCOLPBIGDHGLCD-UHFFFAOYSA-N	180.207	0.871	0	40	ACAB	
CN(c1ncccn1)[C@H]1CCC[C@@H]1O	709626549	LRQFMNOOFUHQKV-IUCAKERBSA-N	193.250	0.826	0	40	ACAB	
NNC1CC2(CCC2)C1	713737993	FKVJGILHJRWTAZ-UHFFFAOYSA-N	126.203	0.782	0	40	ACAB	
c1cc2n(n1)CCN2	1555	KPMVHELZNRNSMN-UHFFFAOYSA-N	109.132	0.309	0	40	ACAB	
Cn1c(C(C)(C)C)nc(N)nc1=O	58147	YJLLEGOOZBYGMX-UHFFFAOYSA-N	182.227	0.055	0	40	ACAB	
C[n+]1ccccc1CO	402010	BPDPHODIAMIMSN-UHFFFAOYSA-N	124.163	0.003	0	40	ACAB	
Cn1cnc2cc(C(N)=O)ccc21	577488	GCDGCOQSXIVIMI-UHFFFAOYSA-N	175.191	0.672	0	40	ACAB	
CC[C@@H](C(C)=O)C(=O)O	2037830	JWDSCUIQYJUHHM-YFKPBYRVSA-N	130.143	0.686	0	40	ACAB	in-vitro
NCc1n[nH]c2c1CCCC2	4386572	UNDOPZXTORKIIL-UHFFFAOYSA-N	151.213	0.747	0	40	ACAB	in-vitro
CCCn1nc(C)cc1C(=O)NC	8733287	HOFVCRLVLSTLNO-UHFFFAOYSA-N	181.239	0.961	0	40	ACAB	
C[C@H](O)[C@@H](O)c1ccc(O)cc1	14504432	PIYCCGIPUXJHIW-IMTBSYHQSA-N	168.192	0.806	0	40	ACAB	biogenic,in-vitro
Cn1ccnc1CN1CCC[C@@H](O)C1	19291491	DWKTUJFZKADFFC-SECBINFHSA-N	195.266	0.377	0	40	ACAB	
CC(C)C[C@@H](N)CN1CCN(C)CC1	20071624	VTONBKIBLWUQHH-LLVKDONJSA-N	199.342	0.607	0	40	ACAB	
NCCO[C@@H]1CCCCO1	26899110	GUHZIGLRPPALBJ-SSDOTTSWSA-N	145.202	0.488	0	40	ACAB	in-vitro
C[C@@H]1CCc2[nH]nc(CN)c21	28378441	TUTVKVDUCUQWSK-RXMQYKEDSA-N	151.213	0.918	0	40	ACAB	
O=C(O)c1cc(-n2cccn2)ccn1	36896252	RSHLQDXUKBUQRK-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
c1cc(CNC2CC2)n[nH]1	36899929	XIISZVITFKMLBM-UHFFFAOYSA-N	137.186	0.662	0	40	ACAB	
CCOCCCNC[C@H](O)CC	37688599	GACMMDFWVQIGIB-SECBINFHSA-N	175.272	0.774	0	40	ACAB	
NCCc1cccc(CO)c1	39090886	BBBQNAXNSQHGLQ-UHFFFAOYSA-N	151.209	0.680	0	40	ACAB	
OC1C2CC1C2	39617709	SUSMIDHMPFGUKR-UHFFFAOYSA-N	84.118	0.387	0	40	ACAB	
CCOC(=O)c1cnc(CO)cn1	40435225	WSEUBHQRMULONJ-UHFFFAOYSA-N	182.179	0.146	0	40	ACAB	
CN(C(N)=O)c1cccc(N)c1	41022564	BDJRCQFJPAZFIC-UHFFFAOYSA-N	165.196	0.784	0	40	ACAB	in-vitro
Cc1cccc(C2=NNC(N)=NN2)c1	49474219	NEKDTIBIGBQXOJ-UHFFFAOYSA-N	189.222	0.079	0	40	ACAB	
COC(=O)[C@H](CN)C1CCOCC1	58038110	PPSCZQNAABSBIB-MRVPVSSYSA-N	187.239	0.161	0	40	ACAB	in-vitro
CC(=O)NCC(=O)C1CC1	72206820	SUUWTKSIXHIMTP-UHFFFAOYSA-N	141.170	0.102	0	40	ACAB	
C[C@H](N)C(C)(C)CC(=O)O	72208361	QTULTPURMPCXPX-YFKPBYRVSA-N	145.202	0.835	0	40	ACAB	
Cc1cc(=O)[nH]cc1[C@H](C)O	72223758	PAIYSANORKYJQB-LURJTMIESA-N	153.181	0.737	0	40	ACAB	
CC(C)C(=O)N1CC[C@@H](N)[C@@H](C)C1	74942763	MZAAZXXQYZXWGG-DTWKUNHWSA-N	184.283	0.838	0	40	ACAB	in-vitro
C1COCC[C@]2(C1)CCN2	75769087	JIVHIXXERIBFJJ-QMMMGPOBSA-N	141.214	0.919	0	40	ACAB	
c1ccc(C[C@H]2COCCN2)nc1	76167119	QOWPKQKEWYEFMO-JTQLQIEISA-N	178.235	0.613	0	40	ACAB	
C[C@H]1CCC[C@H]1NN	78720770	AUXYZULIPRFUGF-NTSWFWBYSA-N	114.192	0.638	0	40	ACAB	
C[C@]1(c2cnccn2)CNC(=O)C1	85133587	GYSPJOUVBLASAV-SECBINFHSA-N	177.207	0.254	0	40	ACAB	
NCc1nccn1C[C@@H]1CCOC1	87343281	YQXSCGQWMYBADP-QMMMGPOBSA-N	181.239	0.378	0	40	ACAB	
COCc1nn(C)cc1N	90225757	XWBPAFFFOLTPTR-UHFFFAOYSA-N	141.174	0.149	0	40	ACAB	
CCS(=O)(=O)C[C@H]1CCCCN1	95908560	QVCCHPXJWSTUGF-MRVPVSSYSA-N	191.296	0.563	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@@H]1c1ccc(F)cc1	96526117	ZBYRVAMORWQPFU-IUCAKERBSA-N	194.209	0.666	0	40	ACAB	
NNc1ncc(Cl)cc1N	104545565	CIEKIDAQNLPGEK-UHFFFAOYSA-N	158.592	0.603	0	40	ACAB	
CC(C)[C@H]1C[C@H](O)CN1C	114789169	WQJPWWJGZCMHAK-JGVFFNPUSA-N	143.230	0.707	0	40	ACAB	
O=C(O)[C@]12CC[C@]1(C(=O)O)C2	139933054	NEAMIEUETXYPOW-RNFRBKRXSA-N	156.137	0.326	0	40	ACAB	
OC[C@H]1CCOC[C@H]1F	211681093	SPFZJBOFKUZIMQ-PHDIDXHHSA-N	134.150	0.353	0	40	ACAB	
CCOc1ccncc1NN	225739757	QQIDTAZGYWNFSI-UHFFFAOYSA-N	153.185	0.766	0	40	ACAB	
CC1(C)[C@H](N)C[C@H]1N	225754054	NAPNCZAANQXDFO-RFZPGFLSSA-N	114.192	0.071	0	40	ACAB	
OC[C@H]1CCc2c[nH]nc2C1	575423618	GZQDUAUOYNEGOA-LURJTMIESA-N	152.197	0.507	0	40	ACAB	
CCOC(=O)c1ccn2ncnc2c1	888084594	FSXRWCSVFVXHML-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	
CC(F)(F)COC(=O)CO	1083809142	LQRVMWGPPLDFGK-UHFFFAOYSA-N	154.112	0.177	0	40	ACAB	
Nc1ccc2ccccc2[n+]1N	162425	WDRONSIUETVCRF-UHFFFAOYSA-O	160.200	0.423	0	40	ACAB	
CC(C)[C@H]1[C@H](C(N)=O)C(=O)OC1(C)C	1701148	YBXQYFMVYQQARJ-RQJHMYQMSA-N	199.250	0.696	0	40	ACAB	
C[C@@H]1[C@@H](O)CCN(C)[C@H]1C	2586617	RKKHEISNQPMYEF-FXQIFTODSA-N	143.230	0.707	0	40	ACAB	
CC(=O)[C@@H]1CO[C@H](O)[C@@H]1C	4995650	CLYSZQBIUYRLNX-QXRNQMCJSA-N	144.170	0.176	0	40	ACAB	endogenous,in-man
CC(=O)N1Cc2c(nc[nH]c2=O)[C@@H]1C	17428936	CYDGNUWTYRASNO-YFKPBYRVSA-N	193.206	0.193	0	40	ACAB	
CCCCNC(=O)[C@@H]1CCCNC1	19412926	YXJXOPXCTGLNEU-SECBINFHSA-N	184.283	0.902	0	40	ACAB	in-vitro
OCCc1cc([C@H]2CCCN2)n[nH]1	19686286	QNZVDMAUVMAQIR-MRVPVSSYSA-N	181.239	0.369	0	40	ACAB	
CC(=O)[C@H](C)CCO	20275023	YJCMJVMCCJIPRV-RXMQYKEDSA-N	116.160	0.594	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CCCN2C1	20443489	PWYVGBXGOHIGEA-BQBZGAKWSA-N	155.197	0.555	0	40	ACAB	
Cc1ncnc2nccnc12	24602686	WESDBLALURHRDL-UHFFFAOYSA-N	146.153	0.728	0	40	ACAB	
CN1CC[C@@H]2CCNC[C@@H]21	25877070	DGKKRYRUSCGLGJ-YUMQZZPRSA-N	140.230	0.300	0	40	ACAB	in-vitro
Cn1ccc(NC(=O)[C@H]2CCCO2)n1	32765314	ZNLIXGWHDDBXAO-SSDOTTSWSA-N	195.222	0.538	0	40	ACAB	
O=C(NC1CCC(O)CC1)C1CC1	33028111	UCSDJIUEAMARKC-UHFFFAOYSA-N	183.251	0.816	0	40	ACAB	
O=C(O)[C@H]1CC[C@@H]2CCC(=O)N21	34143701	GNNNBNCCYFYIKZ-PHDIDXHHSA-N	169.180	0.224	0	40	ACAB	
O=c1[nH]c2c(s1)CCC2	34669948	MPBAFCASVITYMO-UHFFFAOYSA-N	141.195	0.925	0	40	ACAB	
CC[C@@H](C)N(C)CCN	37109522	BKUIZZSXNHURBW-SSDOTTSWSA-N	130.235	0.675	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1CC[C@@H](C)NC1=O	37625945	RNRSXLUVEWILOK-RQJHMYQMSA-N	185.223	0.464	0	40	ACAB	
N[C@H](CO)[C@H](O)C1CCCCC1	39209135	DKAWCXNITOXQFI-RKDXNWHRSA-N	173.256	0.247	0	40	ACAB	
Cc1ccc(Cl)n[n+]1[O-]	39268046	UASQAXHWLBIFQT-UHFFFAOYSA-N	144.561	0.677	0	40	ACAB	
CN(CCO)CC[C@H]1CCCNC1	42783344	VBZIVOWXDWEXJP-SNVBAGLBSA-N	186.299	0.300	0	40	ACAB	in-vitro
CCn1ncc(C(=O)O)c1N	59268878	WQBBXOAXPWLRDK-UHFFFAOYSA-N	155.157	0.183	0	40	ACAB	
CN(C)[C@@]1(C(=O)O)CCCSC1	61575950	YDADCUYGTSDDCD-QMMMGPOBSA-N	189.280	0.898	0	40	ACAB	biogenic,in-vitro
NCc1cnnn1-c1ccccc1F	62237565	KCPFJHUXUYCHIN-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
C[C@H]1CN(C(=O)c2ccco2)CCN1	62567771	HCSDYDJYVLRACX-QMMMGPOBSA-N	194.234	0.714	0	40	ACAB	
C1CC2(CCN1)CCNCC2	62951100	YNKVCLQNSSTHTD-UHFFFAOYSA-N	154.257	0.740	0	40	ACAB	
OCc1cnn([C@@H]2CCOC2)c1	69625094	CZISKWXQDDEJJJ-MRVPVSSYSA-N	168.196	0.337	0	40	ACAB	
Cc1cc(=O)c(OCC(=O)O)cn1C	72220568	FCZMQGDHKBXRTR-UHFFFAOYSA-N	197.190	0.157	0	40	ACAB	
CNc1ncc(CN)cc1C	72222013	ISJKTXGMGIEFQV-UHFFFAOYSA-N	151.213	0.890	0	40	ACAB	
COc1cc(N)cc(-n2cncn2)c1	83825669	BPACUYIQSQIXCZ-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	in-vitro
O=C(O)c1cn(-c2ccccn2)nn1	83966461	PUCXANVIJQCJMR-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
NC[C@@]1(C(=O)O)CCc2ccccc21	85920845	POLDDMLOFUBGSS-NSHDSACASA-N	191.230	0.914	0	40	ACAB	
CNc1cncc(OC)n1	87840802	CTDGZTYCKKQAHV-UHFFFAOYSA-N	139.158	0.527	0	40	ACAB	
O=C1c2cccnc2CN1CCO	89157553	JTHRNOWMFUAHJA-UHFFFAOYSA-N	178.191	0.030	0	40	ACAB	in-vitro
CCCc1nn(C)c(NC=O)c1N	95882028	OMPYFQMPNBWRII-UHFFFAOYSA-N	182.227	0.523	0	40	ACAB	
CN1C(=O)CN[C@@H]1c1ccccc1	96034613	QUESAGUERRSXJX-JTQLQIEISA-N	176.219	0.747	0	40	ACAB	in-vitro
NC(=O)[C@H]1[C@H]2CC[C@H]1C(=O)C2	100213045	WIDBCEHXNVPFNW-VPLCAKHXSA-N	153.181	0.087	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2[C@H]1CC[C@@H]1[C@@H](C(=O)O)[C@@H]21	104145948	JVSSILFTPGXXLY-COPVUAKWSA-N	196.202	0.674	0	40	ACAB	
COC(=O)[C@@H]1CSCC[C@@H]1N	107226015	LCMCYMNSSZMEAD-RITPCOANSA-N	175.253	0.240	0	40	ACAB	
COC(=O)[C@@H]1C[Si](C)(C)CN1	196019191	FAFJMQACUKUSRM-LURJTMIESA-N	173.288	0.379	0	40	ACAB	
CNC(=O)[C@@H]1C[C@@H]2CC(=O)[C@@H]1C2	225504407	WHQJQNXRFYMTCY-FSDSQADBSA-N	167.208	0.348	0	40	ACAB	
O=C(O)c1cc(F)n[nH]1	307076819	LSQNHKORGLHIMY-UHFFFAOYSA-N	130.078	0.247	0	40	ACAB	
Nn1cc2sccc2n1	334093	DCSTXMVVMJUPMR-UHFFFAOYSA-N	139.183	0.812	0	40	ACAB	
C1C[C@H]2N=C3OCC[C@H]3N=C2O1	1656253	DLSGGUJDFDEIIQ-PHDIDXHHSA-N	166.180	0.375	0	40	ACAB	
C[C@@]1(CO)CCCC1=O	1709953	AUALHRBQAJTKPR-ZETCQYMHSA-N	128.171	0.738	0	40	ACAB	
COCn1nc(C)c(N)c1C	2537818	NCWYBHMMUJWITM-UHFFFAOYSA-N	155.201	0.686	0	40	ACAB	
N[C@]1(C(=O)O)CCC[C@H](C(=O)O)C1	3870508	FOJYRYZUTAPBAJ-YLWLKBPMSA-N	187.195	0.043	0	40	ACAB	in-vitro
O=[S@@]1CCCO1	5426079	YGHWXJJKYJXSAY-ZCFIWIBFSA-N	106.146	0.070	0	40	ACAB	
CCCCCNC(=O)[C@H](C)O	5524390	CBHYPXXMQKAMNM-ZETCQYMHSA-N	159.229	0.674	0	40	ACAB	
CCCCC[n+]1cc(=O)o[nH]1	5973375	ANMXZHUKCVUFPD-UHFFFAOYSA-O	157.193	0.446	0	40	ACAB	
CCCCCc1nn[nH]n1	6397418	OKIYPFZZDQLNMP-UHFFFAOYSA-N	140.190	0.932	0	40	ACAB	
CC[C@@H](C)[C@H](N)C(=O)NCCOC	11959265	SGHHEAADMPCZKO-SFYZADRCSA-N	188.271	0.122	0	40	ACAB	
CCCN1CCC(NN)CC1	19391473	CBVFADKGAIDQAO-UHFFFAOYSA-N	157.261	0.324	0	40	ACAB	
C=CC(=O)N1CCC(N)CC1	37117104	LVDSNOXLHFQPQC-UHFFFAOYSA-N	154.213	0.122	0	40	ACAB	in-vitro
CCNC(=O)NCC1(N)CCCCC1	41044043	OUQIVULLZOBLRN-UHFFFAOYSA-N	199.298	0.967	0	40	ACAB	
COCCc1nc(C)cc(N)n1	50845230	VZTVSUKTMWSTOG-UHFFFAOYSA-N	167.212	0.556	0	40	ACAB	
CN[C@H](C(=O)O)C1CCOCC1	52178971	NQXXWQXRQRATNQ-ZETCQYMHSA-N	173.212	0.086	0	40	ACAB	
COCCN1CCC(=O)[C@@H](C)[C@@H]1C	54954703	YMUKGDAOKKQTSW-IUCAKERBSA-N	185.267	0.932	0	40	ACAB	
OC[C@]12CCCC[C@H]1CNC2	71788731	HKTBIXJIDRLJOD-DTWKUNHWSA-N	155.241	0.759	0	40	ACAB	
c1cnc(-c2cn[nH]c2)nc1	79088657	AMETUQUGOTXZAB-UHFFFAOYSA-N	146.153	0.867	0	40	ACAB	
O=C(O)CCc1cc[nH]n1	80540513	SPSDYSZCWKVDLE-UHFFFAOYSA-N	140.142	0.427	0	40	ACAB	
C[C@@H]1[C@H](N)CCCN1C	82411197	OGWCETMUBQTQMT-RNFRBKRXSA-N	128.219	0.428	0	40	ACAB	in-vitro
O=C1CN[C@H]2CCCC[C@@H]2O1	95618949	RSUIWLHVBMPSKB-BQBZGAKWSA-N	155.197	0.444	0	40	ACAB	
O=C1C[C@@H]([C@@H]2CCCNC2)CN1	95883449	NYZXJNMZZDKONC-HTQZYQBOSA-N	168.240	0.122	0	40	ACAB	in-vitro
NC1(c2nc(CO)c[nH]2)CCC1	96509465	XQQGPBGFOFENNT-UHFFFAOYSA-N	167.212	0.240	0	40	ACAB	
COC(=O)[C@@]1(N)CC[C@@H]1C	104595505	PGEZFAMUYBMWMH-CAHLUQPWSA-N	143.186	0.287	0	40	ACAB	
CCNC(=O)c1cc(N)nn1CC	258040942	DLZVTBYGXFAIEU-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
COC(=O)c1nc(N)ccc1F	307299980	ZYSYLKICEMBHOL-UHFFFAOYSA-N	170.143	0.590	0	40	ACAB	
Cn1ccnc(N2CC=CCC2)c1=O	679280296	XQKGIRBXGDEDRL-UHFFFAOYSA-N	191.234	0.547	0	40	ACAB	
COC(=O)c1nn2c(c1N)OCCC2	685937160	BYNSATSAQVVBQG-UHFFFAOYSA-N	197.194	0.034	0	40	ACAB	
O=C1OC[C@H]([C@H]2COC(=O)O2)O1	402875	ZWGIZHOZSXFSNW-QWWZWVQMSA-N	174.108	0.057	0	40	ACAB	
COC(=O)Nc1ncccn1	1656228	ZJZUTFJLWDGBNY-UHFFFAOYSA-N	153.141	0.655	0	40	ACAB	
NCc1nnc(N2CCCCC2)o1	11587222	AMRWCMHXSOIYPO-UHFFFAOYSA-N	182.227	0.519	0	40	ACAB	
CC(=O)N[C@H](CO)Cc1ccccc1	12030923	OKDZNDUPIRUYLF-NSHDSACASA-N	193.246	0.726	0	40	ACAB	biogenic,in-vitro
Nc1ccn(CC2CC2)n1	12396667	DDKPCQCIQCDFAU-UHFFFAOYSA-N	137.186	0.875	0	40	ACAB	
Cc1ccc(N)cc1-n1cnnn1	12481193	VCANBIWZOKQTPT-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	in-vitro
COC(=O)[C@H]1C(C)[C@H]1C(=O)OC	18213236	RXDPFIPAMAIMFJ-GOHHTPAQSA-N	172.180	0.215	0	40	ACAB	
C[C@H]1CC[C@H](O)CN1C	32136703	XINHGUGIHCODEP-BQBZGAKWSA-N	129.203	0.461	0	40	ACAB	
CC(C)(C)NC(=O)[C@H]1C[C@H]1C(=O)O	37461274	ZTQMMVBDOCKNIL-NTSWFWBYSA-N	185.223	0.622	0	40	ACAB	
CC(C)C[C@](C)(N)C(N)=O	37870567	FTJJDCJLMLWWPS-ZETCQYMHSA-N	144.218	0.235	0	40	ACAB	in-vitro
CN(CCO)c1ccccc1CN	37899042	SDLNERINWWHAQF-UHFFFAOYSA-N	180.251	0.574	0	40	ACAB	
O=C1CC(C2CC2)CC(=O)N1	62950951	BSKMXBAXODTASO-UHFFFAOYSA-N	153.181	0.449	0	40	ACAB	
Oc1cccc(-n2cncn2)c1	68590128	SHZZCMTYFATJGO-UHFFFAOYSA-N	161.164	0.973	0	40	ACAB	in-vitro
O=C(O)c1ccnn1C1CC1	75852172	CUAWMPGXOJKBBM-UHFFFAOYSA-N	152.153	0.916	0	40	ACAB	
CCOC(=O)c1ncc(N)s1	78876442	IZCSREAMZDZVFW-UHFFFAOYSA-N	172.209	0.902	0	40	ACAB	in-vitro
CCN(CCO)C[C@@H]1CCN(C)C1	79405931	XLMFTXRLUWMIFP-SNVBAGLBSA-N	186.299	0.252	0	40	ACAB	
O=C1CO[C@H]2Cc3ccccc3[C@H]2N1	82048642	ZDUMYQFOYOWXRR-GXSJLCMTSA-N	189.214	0.799	0	40	ACAB	
CC(C)[C@H](CO)NCc1ccnn1C	86121612	JAPSELJJDQNZSZ-JTQLQIEISA-N	197.282	0.527	0	40	ACAB	
C[C@H]1C[C@@H](C)N1	88189672	YPIDADKMTAZBST-SYDPRGILSA-N	85.150	0.757	0	40	ACAB	in-vitro
O=C(O)C1CC2(CCCN2)C1	95742931	XONSSESEMDOJJO-UHFFFAOYSA-N	155.197	0.603	0	40	ACAB	in-vitro
Cc1cncc(F)c1CN	95768495	CHJVSENERKXRAC-UHFFFAOYSA-N	140.161	0.988	0	40	ACAB	
O=C1[C@H]2O[C@@H]2C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	100012092	CDIVHOHRKOWDBQ-KPCYQRJWSA-N	190.198	0.344	0	40	ACAB	
N[C@@H]1C2C[C@H]3C[C@H](C2)CC1(O)C3	100068548	PRJMANGDYDEYMM-MFQWECFXSA-N	167.252	0.885	0	40	ACAB	
OC[C@H]1[C@@H](O)[C@H]2C[C@H]1[C@@H]1CC=C[C@H]21	100526253	IPWBXNQFVYOABB-HKOMDBLPSA-N	180.247	0.798	0	40	ACAB	
CC1(C)CC(O)=CC(=O)N1	104197932	QTJAZIMBQSRVEJ-UHFFFAOYSA-N	141.170	0.727	0	40	ACAB	
O=C(O)[C@]1(F)CCCOC1	108281853	JONVIQXGNQIVEH-LURJTMIESA-N	148.133	0.590	0	40	ACAB	
CN[C@@H]1CCN(c2ccc(N)cn2)C1	147365123	UUWCRMZTONLBBV-SECBINFHSA-N	192.266	0.462	0	40	ACAB	
CCCN1C[C@H](O)C[C@@H]1C	196932962	LFQJYJFQQOIMBU-JGVFFNPUSA-N	143.230	0.852	0	40	ACAB	
CC1(C)CC[C@@H]2CNC(=O)CN21	221150019	OBQLCFWENSUOJO-SSDOTTSWSA-N	168.240	0.359	0	40	ACAB	
OCc1cn(C[C@@H]2CCCO2)cn1	236506815	ILXPNHRJQYFPKV-VIFPVBQESA-N	182.223	0.554	0	40	ACAB	
CCNC(=O)c1cc(N)nn1C(C)C	258032269	CUPJWTBLKAHXRR-UHFFFAOYSA-N	196.254	0.796	0	40	ACAB	
CCN1CC[C@@]2(CNC[C@@H]2C)C1=O	306134383	NLMGTKFMNMBZHU-WPRPVWTQSA-N	182.267	0.464	0	40	ACAB	
CC(=O)n1ccc(N)c1	306475922	TUVUBCNKTMXRIM-UHFFFAOYSA-N	124.143	0.730	0	40	ACAB	
CO[C@H]1CCO[C@]2(CCNC2)C1	409426636	CSLHKJHODQRYOL-DTWKUNHWSA-N	171.240	0.544	0	40	ACAB	
Cc1nc(-c2noc(C)n2)no1	27765	RSAHCYWEJAORGE-UHFFFAOYSA-N	166.140	0.736	0	40	ACAB	
CC(C)C(=O)OCCO	1687872	BEKXVQRVZUYDLK-UHFFFAOYSA-N	132.159	0.178	0	40	ACAB	in-vitro
CSC[C@@H](C)O	2043068	VHMYGROEIUZTQW-SCSAIBSYSA-N	106.190	0.730	0	40	ACAB	
CSCCC[C@H](N)C(=O)O	2585939	SFSJZXMDTNDWIX-YFKPBYRVSA-N	163.242	0.542	0	40	ACAB	endogenous,in-man
N=C1c2ccsc2NC(=O)CN1O	4419516	CEZSDDLGILLWNP-UHFFFAOYSA-N	197.219	0.717	0	40	ACAB	
COC(=O)CCN1CC1(C)C	5004543	QYEWVKCDJGEIRT-UHFFFAOYSA-N	157.213	0.644	0	40	ACAB	
CCOC(=O)N[C@H](C)C(=O)O	6594964	JYQWKPMPTMJFCY-SCSAIBSYSA-N	161.157	0.206	0	40	ACAB	
CCCCN1C(=O)CC(=O)NC1=O	7261573	HBJDKUILXQYCHV-UHFFFAOYSA-N	184.195	0.255	0	40	ACAB	
C1=CO[C@@H](C2NCCN2)CC1	19319990	NZPVTCZEYIBKHA-SSDOTTSWSA-N	154.213	0.198	0	40	ACAB	
NCc1ccc(COCCO)c(F)c1	19870753	RFRGMFXWJDEXLK-UHFFFAOYSA-N	199.225	0.793	0	40	ACAB	in-vitro
N=C(N)NCCc1ccccc1F	28644603	SRLCZIOCYDTUFO-UHFFFAOYSA-N	181.214	0.851	0	40	ACAB	
CCO/C=C/C(=O)OC	34316720	YAHJGDKGXVOYKU-SNAWJCMRSA-N	130.143	0.710	0	40	ACAB	
CC(=O)SCCS(=O)(=O)O	35993888	KODOIOCJZCCYHX-UHFFFAOYSA-N	184.238	0.154	0	40	ACAB	in-vitro
CCN(C)C(=O)[C@@H]1CCCN1	37023363	YZVUUIYIBPCBSR-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	
CC[C@@H]1C[C@@H](C(=O)O)N(C)C1	39115651	PGYZIEVASKOIHO-RQJHMYQMSA-N	157.213	0.801	0	40	ACAB	in-vitro
Nc1ccc(N2CC[C@H](O)C2)c(F)c1	42783235	JKEKFPNIJKEMSY-QMMMGPOBSA-N	196.225	0.979	0	40	ACAB	
CCn1cnnc1[C@@H]1C[C@@H]1C(=O)O	54497841	ZQGJPMSHRGFQNO-RITPCOANSA-N	181.195	0.486	0	40	ACAB	
O=C(O)c1ccc2c(O)n[nH]c2c1	67341844	QASUNHBHNOVFQK-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	
NCC[C@@H](O)CN1CCCCC1	71496713	KZOHTWQVTOIXNJ-SECBINFHSA-N	172.272	0.182	0	40	ACAB	
C[C@@H](CCO)C(C)(C)O	81957038	RMJMOIGSWATFGE-LURJTMIESA-N	132.203	0.776	0	40	ACAB	
CC[C@H]1CNC[C@]2(CCOC2)O1	83472546	CDYCWZNLDCNPTB-IUCAKERBSA-N	171.240	0.544	0	40	ACAB	in-vitro
COC(=O)[C@@H](OC)C1CC1	84089580	XHLNRJUTEWGDMR-LURJTMIESA-N	144.170	0.584	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H](O)C2	85386079	QSRVENCBHBYUQC-ULAWRXDQSA-N	170.208	0.566	0	40	ACAB	
COC[C@@H](C)[C@@H](C)C(=O)O	86338187	PQXKPGWZKMRBFU-PHDIDXHHSA-N	146.186	0.990	0	40	ACAB	in-vitro
COc1c[nH]c(=O)c(C(C)=O)c1	95773818	CAXLRDPNJVIABK-UHFFFAOYSA-N	167.164	0.586	0	40	ACAB	
CCOC(=O)C1COC1	95919679	RJQOSCYJUNUVCC-UHFFFAOYSA-N	130.143	0.196	0	40	ACAB	
c1cn(C2C[C@@H]3CC[C@H](C2)N3)nn1	96034685	ITKAFWORYUYJLA-JVHMLUBASA-N	178.239	0.734	0	40	ACAB	
COC(=O)c1ncccc1CN	98179840	RXDAIZBHOROSTB-UHFFFAOYSA-N	166.180	0.327	0	40	ACAB	
O=C1N[C@@H]2CCC[C@H]3[C@@H]1[C@H]23	104092352	RRYIVCBIOGTZAH-MVIOUDGNSA-N	137.182	0.531	0	40	ACAB	
CCSC(=O)[C@H](C)N	104561445	FICQFYOAPJOCPK-BYPYZUCNSA-N	133.216	0.613	0	40	ACAB	
O=C1CCN2CCCC[C@H]2CN1	104926419	MOWLEXKKXZDYEI-QMMMGPOBSA-N	168.240	0.361	0	40	ACAB	
Cn1nc(N)c2ccncc21	108281864	JIBAMKIHUHYOQY-UHFFFAOYSA-N	148.169	0.551	0	40	ACAB	
OC1=CC=C[C@@]2(O)S[C@H]12	114095045	XJNHUSFVTDWFFU-PHDIDXHHSA-N	142.179	0.802	0	40	ACAB	
C=CC(=C)S(C)(=O)=O	145453546	PTNFILLRHCVPKZ-UHFFFAOYSA-N	132.184	0.731	0	40	ACAB	
COC(=O)[C@H](C)O[C@@H]1CCCNC1	215550620	RIYNWZCIAMCKLN-JGVFFNPUSA-N	187.239	0.317	0	40	ACAB	
COCCn1cnc(CO)c1	234768653	UJUGIYJXKFRZIE-UHFFFAOYSA-N	156.185	0.022	0	40	ACAB	
CC(C)(C)N[C@@H]1CC[C@H]1O	575537074	FTQAUUNMMOYCSX-RNFRBKRXSA-N	143.230	0.898	0	40	ACAB	
N[C@@H]1CCC12CCNCC2	584907309	CCIGTPWIGSZLRT-SSDOTTSWSA-N	140.230	0.477	0	40	ACAB	
O=C(N[C@H]1COC[C@@H]1F)C1CCC1	585298061	OQLDISFXYUQWOJ-YUMQZZPRSA-N	187.214	0.640	0	40	ACAB	
c1cc2nncn2nc1OCC1CC1	585652367	YXPNGSQIBZEEIB-UHFFFAOYSA-N	190.206	0.913	0	40	ACAB	
CC(C)(C)OC(=O)c1ccn(CO)n1	1548918729	FGXLPQSYXRQGBH-UHFFFAOYSA-N	198.222	0.788	0	40	ACAB	
CN(C)c1ccnc(-n2cccn2)n1	1775995117	CKARMDVCQLNACO-UHFFFAOYSA-N	189.222	0.728	0	40	ACAB	
CN(C)/C=C/C(=O)O	1732818	NKNBYFBSHOGEKE-ONEGZZNKSA-N	115.132	0.146	0	40	ACAB	
C[C@H]1C[C@H](C(=O)O)CCO1	4029985	YKGYMBGOLZPBOL-NTSWFWBYSA-N	144.170	0.886	0	40	ACAB	biogenic,in-vitro
CCCCCCNC(=N)NC(=N)N	4217340	VAZJLPXFVQHDFB-UHFFFAOYSA-N	185.275	0.574	0	40	ACAB	in-man
CN1C(=O)CCSC1=S	5328635	CVMMZBDJORXNGR-UHFFFAOYSA-N	161.251	0.867	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@@H]1N	12648693	BAKFOMLJJXOWFU-ZCFIWIBFSA-N	172.228	0.912	0	40	ACAB	
Cn1c(C(C)(C)O)n[nH]c1=S	16957741	YVCCVRVCSKDXHK-UHFFFAOYSA-N	173.241	0.705	0	40	ACAB	
O=C(NC[C@@H]1CCCO1)[C@H]1CCCN1	19411896	CUHRZWVIZJBHKD-DTWKUNHWSA-N	198.266	0.034	0	40	ACAB	
NCC[C@@H](O)c1ccco1	19674830	FTQWHMJXTUBPPJ-ZCFIWIBFSA-N	141.170	0.662	0	40	ACAB	
COc1cccc2c1[C@H](O)[C@H](N)C2	19795393	AIXHWDZSPXQICF-GMSGAONNSA-N	179.219	0.612	0	40	ACAB	
CCO[C@@H]1C[C@H]1C(=O)O	32629448	NXCVRYFUTLMBAE-RFZPGFLSSA-N	130.143	0.496	0	40	ACAB	in-vitro
Cn1cc(C(=O)N2CCCC2)cn1	32747691	IWIMAOVPKQCJLO-UHFFFAOYSA-N	179.223	0.656	0	40	ACAB	
Cc1nc(N(C)C)cc(=O)[nH]1	32911337	JCVFYJPZRHEZHB-UHFFFAOYSA-N	153.185	0.144	0	40	ACAB	
Nc1ccc(C(=O)O)c2c1OCCO2	33358848	LKYLYFSTNNVQNS-UHFFFAOYSA-N	195.174	0.738	0	40	ACAB	
CCOc1cn[nH]c1	34069053	BPRNZDDUXRNPLK-UHFFFAOYSA-N	112.132	0.808	0	40	ACAB	
CC[C@H](O)C[C@@H](O)CC	39258123	BQWORYKVVNTRAW-BQBZGAKWSA-N	132.203	0.918	0	40	ACAB	
CC(C)(O)CF	40441622	GVEMIUUOJFZCOD-UHFFFAOYSA-N	92.113	0.727	0	40	ACAB	
NCc1ccc(CO)nc1	57354537	GUNNPKXFTYDNNN-UHFFFAOYSA-N	138.170	0.033	0	40	ACAB	
CC(C)[C@@H](N)CCC(=O)N(C)C	72208127	PQECWDUIYFUCTB-QMMMGPOBSA-N	172.272	0.838	0	40	ACAB	
CC[C@H]1CC[C@H](C(=O)O)N1	82839351	QUNIAINQNHRELE-NTSWFWBYSA-N	143.186	0.602	0	40	ACAB	
CC(C)COC(=O)NC1CNC1	85256210	MOFZDCHTWZSRNT-UHFFFAOYSA-N	172.228	0.340	0	40	ACAB	
CC(C)CNC(=O)[C@@H]1CSCN1	96287863	IIGLJRVIJNZVSB-ZETCQYMHSA-N	188.296	0.421	0	40	ACAB	in-vitro
C[C@@H]([C@@H](N)C1CC1)S(C)(=O)=O	96524809	GNTXEGLLXMSUOA-CAHLUQPWSA-N	177.269	0.157	0	40	ACAB	
NC[C@@H](F)C1CCOCC1	156347016	BILLBUPDIYENBH-SSDOTTSWSA-N	147.193	0.710	0	40	ACAB	
Cn1ncc2c1C[C@@H](C(=O)O)C2	212241132	GQZOOZZVZAXPKC-YFKPBYRVSA-N	166.180	0.220	0	40	ACAB	
CCC[C@H]1CCNC[C@@H]1N	213612136	UHZILVTUWDMWDC-YUMQZZPRSA-N	142.246	0.723	0	40	ACAB	
C[C@H]1COc2c(CO)cnn2C1	217693358	MFZBLSNMENHBCL-ZCFIWIBFSA-N	168.196	0.404	0	40	ACAB	
COCCO[C@H]1CN[C@@H](C)C1	217863015	AUUMTOXCFLVOBA-JGVFFNPUSA-N	159.229	0.400	0	40	ACAB	
N[C@@H]1CC[C@@H](C(=O)O)SC1	225799900	WACQAMFGZQBHGU-UHNVWZDZSA-N	161.226	0.294	0	40	ACAB	
CCOCCN1C[C@@H](O)C[C@H]1CC	242687858	UXUVCNCRYXXUFM-ZJUUUORDSA-N	187.283	0.868	0	40	ACAB	
COC(=O)COC[C@@H](C)F	261013629	WZJBSCTXRROBBK-RXMQYKEDSA-N	150.149	0.534	0	40	ACAB	
Cc1nccc(N(C)[C@@H]2CC[C@@H]2O)n1	585297314	ASXXEDOGRDHCIP-BDAKNGLRSA-N	193.250	0.745	0	40	ACAB	
NC(=O)COc1ccc(F)cc1	388990	PNGGWQMSHKIEAF-UHFFFAOYSA-N	169.155	0.690	0	40	ACAB	
O=C1CNC(=S)S1	1246295	FDEUSQGAAOSCEA-UHFFFAOYSA-N	133.197	0.134	0	40	ACAB	
CO[C@H]1CCC[C@H](N)C1	1615485	JQGZGROVQGEGIO-BQBZGAKWSA-N	129.203	0.903	0	40	ACAB	in-vitro
CCC[C@H](C)S(N)(=O)=O	3631471	RJKFMNAOIIXTBV-YFKPBYRVSA-N	151.231	0.464	0	40	ACAB	in-vitro
COc1ccc(N)cc1-n1cnnn1	4919411	RIPPAMITZFWDCY-UHFFFAOYSA-N	191.194	0.253	0	40	ACAB	in-vitro
COc1cccc(NC(=O)C(=O)O)c1	5662017	YTXINBGRQNZTGV-UHFFFAOYSA-N	195.174	0.718	0	40	ACAB	
CC(C)C(=O)NC1CC1	5905888	MZKNSTYQEMDKTP-UHFFFAOYSA-N	127.187	0.921	0	40	ACAB	
O=C(O)c1cc[nH]c1C(=O)O	6091589	OEUSNWDYXDEXDR-UHFFFAOYSA-N	155.109	0.411	0	40	ACAB	in-vitro
NCC(=O)N1CCc2ccccc21	11956821	WLXBBTRDAKJZQM-UHFFFAOYSA-N	176.219	0.534	0	40	ACAB	in-vitro
OCC1=CCC=C1	12358631	LFTORPHWIDGTTH-UHFFFAOYSA-N	96.129	0.865	0	40	ACAB	
C[C@@H]1CC[C@H](C(=O)O)CN1	13512912	ITWDDDADSFZADI-RITPCOANSA-N	143.186	0.459	0	40	ACAB	in-vitro
C/C=C\C=C\C(N)=O	15274135	JPXCVMIARYLSGU-AWYLAFAOSA-N	111.144	0.604	0	40	ACAB	
CCOC(=O)c1cnnc(O)c1C	17108647	NQILQQPWSALHNE-UHFFFAOYSA-N	182.179	0.667	0	40	ACAB	
CC(C)Sc1cc(=O)[nH]c(N)n1	18189074	LOJFEUHGAFRXNP-UHFFFAOYSA-N	185.252	0.853	0	40	ACAB	
N[C@H](Cc1ccccc1)NCC(=O)O	19318798	PBNAAOPKJMECGG-VIFPVBQESA-N	194.234	0.188	0	40	ACAB	
C[C@@H]1Nc2ccncc2NC1=O	19763830	QMYSSJDBKNGLKT-YFKPBYRVSA-N	163.180	0.834	0	40	ACAB	in-vitro
COCCCN1[C@@H](C)CNC[C@@H]1C	19801229	DPSUQWDRXJRCAK-UWVGGRQHSA-N	186.299	0.705	0	40	ACAB	
CNCc1cnn(-c2ccccc2)n1	20245877	ZFIAWHJXPQBSDS-UHFFFAOYSA-N	188.234	0.987	0	40	ACAB	in-vitro
Cc1nn(CCO)c(C)c1C(=O)O	22163731	GINULFSZEWKUIA-UHFFFAOYSA-N	184.195	0.190	0	40	ACAB	
Cc1ccnc(C(N)=O)c1	26459913	VEDSTRYKPBORIS-UHFFFAOYSA-N	136.154	0.489	0	40	ACAB	
CCc1c(COC)noc1N	26512580	JZERQRJPQZFHRU-UHFFFAOYSA-N	156.185	0.966	0	40	ACAB	
CCN(C)C(=O)[C@H]1CSCN1	37078927	NYTWLGQVUGEBIU-ZCFIWIBFSA-N	174.269	0.127	0	40	ACAB	in-vitro
O=C1CC[C@@H](CF)N1	39251316	WQNMHLGUIXQTED-BYPYZUCNSA-N	117.123	0.235	0	40	ACAB	
NC[C@@H]1C=CN=N1	39363548	NFVHOMLFDUHIEV-BYPYZUCNSA-N	97.121	0.293	0	40	ACAB	
COCCOCCO[C@H]1CCNC1	42775919	AIFXXUOTJNAPIK-VIFPVBQESA-N	189.255	0.028	0	40	ACAB	
N[C@H]1CCC1(F)F	57219012	UHJMTZCOQFSWEC-VKHMYHEASA-N	107.103	0.743	0	40	ACAB	
CC[C@@H]1C[C@@H](N)CCO1	59622670	UXZVPCXTWGZXHH-NKWVEPMBSA-N	129.203	0.903	0	40	ACAB	in-vitro
C[C@@H]1Oc2ccc(CO)cc2NC1=O	71742136	OCJFWGIUBLTWQK-LURJTMIESA-N	193.202	0.898	0	40	ACAB	
C[C@H]1CC(N)C[C@@H](C)N1C	72206935	AEQIISCRAPOKNR-DHBOJHSNSA-N	142.246	0.816	0	40	ACAB	
C[C@@H](O)[C@H]1C[C@H](F)CN1	72208851	PEWJKGJOICHTCR-NGJCXOISSA-N	133.166	0.067	0	40	ACAB	
CN[C@@H](c1ccccc1)[C@H](CN)CO	72210318	IHYRDKCOYPTZIN-MNOVXSKESA-N	194.278	0.514	0	40	ACAB	
O[C@@H]1COC[C@H]1OCC1CC1	79165501	KXENRNDGKCGLQQ-HTQZYQBOSA-N	158.197	0.173	0	40	ACAB	
CN1CC[C@@]2(CCCN2)C1	82410154	VPEKVGLYMNBOLA-QMMMGPOBSA-N	140.230	0.444	0	40	ACAB	
CC(C)[C@@]1(O)CC[C@@](C)(O)[C@H](O)C1	86034491	RKROZYQLIWCOBD-OPRDCNLKSA-N	188.267	0.669	0	40	ACAB	biogenic
COC(=O)c1ccc(C(=O)O)cc1O	95883723	LOLSZOJSPKLHGO-UHFFFAOYSA-N	196.158	0.877	0	40	ACAB	
CC(=O)N1C[C@@H]2[C@@H](C[C@H](F)[C@@H]2O)C1	96261803	ZEBJBROMBCYTQC-UYXSQOIJSA-N	187.214	0.184	0	40	ACAB	
C[C@H]1OCC[C@@]12CNCCO2	98210097	QFQKSHBHJGQPPT-HTQZYQBOSA-N	157.213	0.154	0	40	ACAB	in-vitro
CC1(C)[C@@H]2CC[C@](N)(C2)[C@@H]1N	102949899	QBNSDCDYOGZSDP-BHNWBGBOSA-N	154.257	0.851	0	40	ACAB	
NC1=NNC(=O)[C@@H]1c1ccc(F)cc1	107098102	GMQIDKWXQACRQQ-SSDOTTSWSA-N	193.181	0.311	0	40	ACAB	
CCOCCN1C[C@@H](O)C[C@@H]1CC	217874299	UXUVCNCRYXXUFM-UWVGGRQHSA-N	187.283	0.868	0	40	ACAB	
CCOC(=O)Cc1c(C)n[nH]c1OC	225792833	HDSXSHKLRRNVKZ-UHFFFAOYSA-N	198.222	0.832	0	40	ACAB	
O=C(O)[C@]12CC[C@@H]1CNC2	238854988	QAEZUUMPFWMZRI-VDTYLAMSSA-N	141.170	0.071	0	40	ACAB	in-vitro
CCn1cnc(-c2cc(N)n[nH]2)c1	575410726	CMVKZTKFFHXINY-UHFFFAOYSA-N	177.211	0.875	0	40	ACAB	
Oc1n[nH]cc1Sc1nc[nH]n1	618255199	RGKYAVJATZAVHG-UHFFFAOYSA-N	183.196	0.385	0	40	ACAB	
N[C@H]1CC[C@@H](C(=O)O)CC1(F)F	953109300	ZAQYIVOJAUMNQH-UHNVWZDZSA-N	179.166	0.834	0	40	ACAB	
COC(=O)[C@@H](N)c1cccc(N)c1	1857782615	ZHALMFALQBHVTP-QMMMGPOBSA-N	180.207	0.442	0	40	ACAB	
CN(C)CSCCO	1733724	PSXQPTBGOQHFNP-UHFFFAOYSA-N	135.232	0.231	0	40	ACAB	
Cc1ccnc(S(C)(=O)=O)n1	2522294	LWSFXJZBVVGVIO-UHFFFAOYSA-N	172.209	0.189	0	40	ACAB	
O=S(=O)(O)c1ccc(Cl)nc1	2599012	NWKWBQDPHGDVAI-UHFFFAOYSA-N	193.611	0.982	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2CC[C@H]1[C@@H](O)C2	3120713	VWUFGLKXNWAAIU-BWBBJGPYSA-N	156.181	0.478	0	40	ACAB	
C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1O	4775258	HYOYQXZPKDHEAF-UCROKIRRSA-N	174.196	0.244	0	40	ACAB	
CC1CCC2(CC1)CC(=O)N(N)C2=O	5567669	LATHGHBWRSWQSE-UHFFFAOYSA-N	196.250	0.816	0	40	ACAB	
NCCCC(=O)Nc1ccccn1	11755471	LSBLLEMNFWWUAB-UHFFFAOYSA-N	179.223	0.759	0	40	ACAB	
Cn1cc(CNC[C@@H]2CCCO2)cn1	11920305	SGJNKGDXCYZVAT-JTQLQIEISA-N	195.266	0.689	0	40	ACAB	
Nc1nc2ccccc2c(=O)o1	13528151	YYPXNAAEYOJYES-UHFFFAOYSA-N	162.148	0.770	0	40	ACAB	
CN1CCC[C@H]1CN1CCC[C@H]1CO	19703454	VAUQXPBOGCJNHH-QWRGUYRKSA-N	198.310	0.537	0	40	ACAB	biogenic
COCCN1CCC[C@@H]1CN	19843276	ZYIDBOZXSPLZTK-MRVPVSSYSA-N	158.245	0.056	0	40	ACAB	
CC(C)CCC(=O)NCC(=O)O	20250011	BQIHXZIDVMRVRP-UHFFFAOYSA-N	173.212	0.623	0	40	ACAB	in-vitro
O[C@@H]1CNC[C@H]1c1ccccc1	21303686	LKWOEDBCCDPEQB-VHSXEESVSA-N	163.220	0.734	0	40	ACAB	in-vitro
C[C@@H]1CC(=O)CN1C1CC1	23846258	MHLOEXHFYNRNTA-ZCFIWIBFSA-N	139.198	0.812	0	40	ACAB	in-vitro
C[C@@H](C(=O)O)N1CCCCC1=O	26544759	YHEDRPWAMWYZIK-LURJTMIESA-N	171.196	0.472	0	40	ACAB	in-vitro
C[C@@]1(C(=O)O)C[C@H]1F	34348316	QQPAMTHUZUGCJI-NQXXGFSBSA-N	118.107	0.819	0	40	ACAB	
NC1CCN(C(=O)c2ccc[nH]2)CC1	36753392	GHUXCGRQOXEHBK-UHFFFAOYSA-N	193.250	0.578	0	40	ACAB	
CN1CCC[C@H]1CCCO	39193217	VJMMRHHALGZANP-QMMMGPOBSA-N	143.230	0.853	0	40	ACAB	
COC(=O)c1ccc(N)c(C(N)=O)c1	39614572	MCQOVGJGDSIYRI-UHFFFAOYSA-N	194.190	0.154	0	40	ACAB	
CC(C)[C@](C)(N)CO	39952049	NDBACGDBUINENU-ZCFIWIBFSA-N	117.192	0.352	0	40	ACAB	in-vitro
c1nc2c([nH]1)NON2	40174017	PXHJPXOCVUWFIT-UHFFFAOYSA-N	112.092	0.094	0	40	ACAB	
CN(C)CCOc1ncccc1CN	40239810	BRCTUPNCIKJKNJ-UHFFFAOYSA-N	195.266	0.481	0	40	ACAB	in-vitro
COc1cc(NN)cc(OC)c1	40448759	RGLPVYJFWZYCLZ-UHFFFAOYSA-N	168.196	0.989	0	40	ACAB	
CN[C@H](CN)c1ccccc1OC	50269803	IXIUVARGGRQZPJ-SECBINFHSA-N	180.251	0.914	0	40	ACAB	
Nc1ccnc(N2CCNCC2)c1	50607458	JQXJHLNATIXDLV-UHFFFAOYSA-N	178.239	0.073	0	40	ACAB	
c1cnnc(NC2CCNCC2)c1	52831519	CKODDUILXBOSEM-UHFFFAOYSA-N	178.239	0.641	0	40	ACAB	in-vitro
O[C@@H]1CCO[C@@H](C2CCOCC2)C1	69850764	JYBCACTYSAAUPM-NXEZZACHSA-N	186.251	0.953	0	40	ACAB	
CC[C@@H](C)NC(=O)COC	70236055	RTVMKKOLHQAOOG-ZCFIWIBFSA-N	145.202	0.548	0	40	ACAB	
Cc1nc(N)nc2[nH]ccc12	82408759	QOLJOOGZYMDOOO-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
CC(C)(C)OC(=O)c1c[nH]c(=O)cn1	83141733	QKLXHPLCQKZQCE-UHFFFAOYSA-N	196.206	0.725	0	40	ACAB	
COCCOC1(CN)CCOCC1	83401823	MXNCJXZRMFSFMR-UHFFFAOYSA-N	189.255	0.157	0	40	ACAB	
OCc1nccc2c1OCO2	95930897	IKMSBEKLRNNBEM-UHFFFAOYSA-N	153.137	0.303	0	40	ACAB	
CCOC[C@@H]1NCCc2ncn(C)c21	96260276	GTGOKKIVYSGBCS-VIFPVBQESA-N	195.266	0.643	0	40	ACAB	
CCn1cc(C(=O)OC)cnc1=O	96511514	GOQBDQTVUOJHDC-UHFFFAOYSA-N	182.179	0.050	0	40	ACAB	
CN1[C@@H]2CCC[C@@H]1[C@H](O)C2	100229648	PZPVPVJLCPBGRW-BWZBUEFSSA-N	141.214	0.604	0	40	ACAB	
c1cnn(CC2CCNCC2)n1	108285947	LMGOADGFMIASQW-UHFFFAOYSA-N	166.228	0.278	0	40	ACAB	
CN1CC[C@H](n2cc(C(=O)O)cn2)C1	205685474	VCPZXPCPJLNYFQ-QMMMGPOBSA-N	195.222	0.458	0	40	ACAB	
CC1(C)CCC[C@@H](O)[C@@H]1N	211786478	BKTYQZRIVJTLEP-RQJHMYQMSA-N	143.230	0.885	0	40	ACAB	
N[C@@H]1CCC[C@H]1NC[C@@H]1CCCO1	218869338	XFGOELUZRHAZLC-IVZWLZJFSA-N	184.283	0.635	0	40	ACAB	
c1cnc(C[C@@H]2CCNC2)cn1	230458876	HLFSEGNEHMFVDL-QMMMGPOBSA-N	163.224	0.629	0	40	ACAB	
CC(C)CNc1ccn(CCO)n1	256053624	SECXHPLZGXUAJV-UHFFFAOYSA-N	183.255	0.943	0	40	ACAB	
CC(=O)NCc1cnc(Cl)cn1	514251733	RGIIRSLVEQJEIK-UHFFFAOYSA-N	185.614	0.766	0	40	ACAB	
CC1(c2cc(O)n[nH]2)COC1	575422943	KLMMWFXQGNELAO-UHFFFAOYSA-N	154.169	0.403	0	40	ACAB	
O=S(=O)(c1ccccc1)N1CC1	2023677	AXWKGBIMVDATLR-UHFFFAOYSA-N	183.232	0.691	0	40	ACAB	
CC(C)CCNC(=S)NN	3887651	FZKZGTUNZFEOMN-UHFFFAOYSA-N	161.274	0.370	0	40	ACAB	in-vitro
C[C@@H](O)C[C@@H](O)C[C@@H]1CCCO1	4683450	UMLZIRVYKWDEPM-HLTSFMKQSA-N	174.240	0.687	0	40	ACAB	
CC(=O)N[C@H](C)C(C)(C)O	5064355	FQLQIZDLBHPWGH-RXMQYKEDSA-N	145.202	0.282	0	40	ACAB	
CN(C)NC(=S)C(F)(F)F	5599631	JUDNPBHJZPAVQG-UHFFFAOYSA-N	172.175	0.942	0	40	ACAB	
CC[C@H](O)CCO	5922900	RUOPINZRYMFPBF-YFKPBYRVSA-N	104.149	0.140	0	40	ACAB	in-vitro
Nc1ccc2ncnc(N)c2c1	6257760	RNWDENXDCQXZLH-UHFFFAOYSA-N	160.180	0.794	0	40	ACAB	in-vitro
C[C@@H](O)CNCc1cccn1C	8535109	XDOFAZBKGIFXIU-MRVPVSSYSA-N	168.240	0.496	0	40	ACAB	
NC1=NC(=O)C[C@@H](c2ccccc2)N1	17312455	AXWXBNVCXSTOSJ-QMMMGPOBSA-N	189.218	0.562	0	40	ACAB	
NCCc1ccc(OCC(N)=O)cc1	20285758	WMRVGTYDXAQDRJ-UHFFFAOYSA-N	194.234	0.052	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CC[C@@H](c2cccnc2)N1	22065409	XNFSAICMYCRAOX-IUCAKERBSA-N	192.218	0.959	0	40	ACAB	in-vitro
COc1cccc2c(=O)[nH]c(=O)[nH]c12	26894365	JOUZPZZMCYIDOW-UHFFFAOYSA-N	192.174	0.225	0	40	ACAB	in-vitro
CC[C@@H](C)N(CC(=O)O)N=O	31637737	WPUMDUGCRGZEOQ-RXMQYKEDSA-N	160.173	0.853	0	40	ACAB	
CC[C@H]1CN[C@@H](CC)CN1	32219263	JIAOVIBEPXQRNK-YUMQZZPRSA-N	142.246	0.736	0	40	ACAB	in-vitro
CC1(CNC(=O)C(F)(F)F)CNC1	34384384	ZOIQJZVIPUHRPI-UHFFFAOYSA-N	196.172	0.274	0	40	ACAB	
CC(C)n1cnnc1	34538294	UJAKGOWRYPECKS-UHFFFAOYSA-N	111.148	0.859	0	40	ACAB	
CN(C1CCNCC1)[C@H]1CCCO1	34928832	SHFGSEDSIQKGKS-SNVBAGLBSA-N	184.283	0.807	0	40	ACAB	
CC[C@H](O)CNCc1cccnc1	37688654	OFRYSJQAJGTCDA-JTQLQIEISA-N	180.251	0.942	0	40	ACAB	
Cn1cnc(/C=C/C(=O)O)c1	38220270	WBKTZOKHVUJKIP-NSCUHMNNSA-N	152.153	0.518	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](C)N1	39087437	FZBQCOBVXDOWIT-RITPCOANSA-N	143.186	0.300	0	40	ACAB	
Nc1ncn2c3c(nc2n1)CCC3	40175501	BLCKQEJKDPMHSW-UHFFFAOYSA-N	175.195	0.195	0	40	ACAB	
Cn1nc([C@H]2CCCOC2)cc1N	62236464	DRTFXXVGSTXWQN-ZETCQYMHSA-N	181.239	0.896	0	40	ACAB	in-vitro
C[C@H](O)[C@H]1C[C@H](F)CN1	72208850	PEWJKGJOICHTCR-HCWXCVPCSA-N	133.166	0.067	0	40	ACAB	
CNC1(C)CCN(C)CC1	72210167	NUANBFZZGJWASG-UHFFFAOYSA-N	142.246	0.690	0	40	ACAB	
Cc1noc2c1cc(CO)c(=O)n2C	72220523	SKMTUUGAFDJLAC-UHFFFAOYSA-N	194.190	0.327	0	40	ACAB	
O=C(O)c1cncc(CO)c1	75844598	ZWSDYSDJHGQXKV-UHFFFAOYSA-N	153.137	0.272	0	40	ACAB	
C[C@H](C(=O)O)[C@@H]1CCOC1	82409230	MILXYGVGBFRIEW-NTSWFWBYSA-N	144.170	0.744	0	40	ACAB	
NC[C@@H](O)CC1CC1	82411727	WDIBTYAMLORTRA-LURJTMIESA-N	115.176	0.106	0	40	ACAB	
CN1CCC(N)(C(F)(F)F)CC1	82670933	KHTYFXZCQFKUQR-UHFFFAOYSA-N	182.189	0.972	0	40	ACAB	
O=CNCS(=O)(=O)c1ccccc1	95890299	BMTTYUJPCJVXEU-UHFFFAOYSA-N	199.231	0.164	0	40	ACAB	
CN1CCC[C@@](N)(C(F)(F)F)C1	96528057	CHIHHTIDQWTTKH-LURJTMIESA-N	182.189	0.972	0	40	ACAB	
CC[C@H](C)n1ncc(N)n1	98108503	DUJJQOHHKLVKDX-YFKPBYRVSA-N	140.190	0.831	0	40	ACAB	
CN1[C@H]2CC[C@H]1CC(CO)C2	100012893	BIGDJAVQKHVADY-IUCAKERBSA-N	155.241	0.852	0	40	ACAB	
CCOC(=O)CC(=O)CC(C)=O	100263763	SSOOGSMECVGPOT-UHFFFAOYSA-N	172.180	0.488	0	40	ACAB	
C[P@]1(=O)CC[C@@H](P(=O)(O)O)C1	104508222	LKUQCDZDIFQNHR-FWOIEVBISA-N	198.095	0.929	0	40	ACAB	
NCC1C[C@H]2C[C@@H]2C1	106562053	IVXUSTIZICCQBG-BQBZGAKWSA-N	111.188	0.991	0	40	ACAB	
C[C@@]1(C(=O)O)CCC[C@@H](N)C1	213751438	JXSURMXGGDJHFG-HTRCEHHLSA-N	157.213	0.979	0	40	ACAB	
O=C1CC2CC(=O)C1C2	217738228	DFUKGONAFKQGJT-UHFFFAOYSA-N	124.139	0.555	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@H]1[C@@H]2O	238852821	HGAOPEUSALYBOV-MVIOUDGNSA-N	127.187	0.105	0	40	ACAB	
CCn1cncc1-c1cc(N)n[nH]1	575410786	HPYFHHGLDGUCGM-UHFFFAOYSA-N	177.211	0.875	0	40	ACAB	
Cc1nnc(O[C@H]2CCNC2=O)s1	585651934	JCWGCCMFAACMEY-YFKPBYRVSA-N	199.235	0.114	0	40	ACAB	
O=C1N[C@H](O)c2c(F)cccc2O1	1592815	YZGCYQLVTCYORX-SSDOTTSWSA-N	183.138	0.919	0	40	ACAB	
Cc1nc(C)n([C@H](C)CN)n1	4992785	HCTDXIKGAHOKHC-RXMQYKEDSA-N	154.217	0.415	0	40	ACAB	
c1nc(N2CCCC2)c2nc[nH]c2n1	5075164	IQSRNEOAVVBNGN-UHFFFAOYSA-N	189.222	0.953	0	40	ACAB	in-vitro
NC(=O)[C@H]1CC=CC[C@H]1C(=O)O	5133348	AZDKWAUSBOZMHG-NTSWFWBYSA-N	169.180	0.139	0	40	ACAB	
NC1=NC(=O)SC1	5846361	PECKLIXQHBFLKD-UHFFFAOYSA-N	116.145	0.210	0	40	ACAB	in-vitro
CN(C)c1nccc([C@H]2CCNC2)n1	19686812	XCASHPSQIVOHLJ-QMMMGPOBSA-N	192.266	0.620	0	40	ACAB	
COC(=O)C1=C(N)CCCC1	19942855	RMXRUKCQJHLQFA-UHFFFAOYSA-N	155.197	0.946	0	40	ACAB	
C[C@H]1CCC(=O)CN1C	32228773	YAPCDYAEMOCVRE-LURJTMIESA-N	127.187	0.670	0	40	ACAB	
N[C@@H]1CCN(C[C@@H]2CCCO2)C1	33426867	NYJZFNSJOYJMIX-BDAKNGLRSA-N	170.256	0.198	0	40	ACAB	
CCOC(=O)c1noc([C@H](C)N)n1	34427551	LTCHJJPRASRTCP-BYPYZUCNSA-N	185.183	0.266	0	40	ACAB	
O=C1CCN(C2CC2)C1	37239990	UIQCPKBTKKRXTJ-UHFFFAOYSA-N	125.171	0.424	0	40	ACAB	in-vitro
C[C@H]1CCC[C@](N)(C(N)=O)C1	37460009	SDIIMRDPIGEJIP-POYBYMJQSA-N	156.229	0.379	0	40	ACAB	
CCCNC(=O)[C@H]1C[C@H]1C(=O)O	37461262	MFJDMIIPBZYPEZ-NTSWFWBYSA-N	171.196	0.233	0	40	ACAB	
OCc1nnc2cc(Cl)ncn12	37731417	XOVBXAYMZAVUPX-UHFFFAOYSA-N	184.586	0.270	0	40	ACAB	in-vitro
CO[C@@H]1CCC1=O	39234847	MUXSJXRJPCNHLM-RXMQYKEDSA-N	100.117	0.364	0	40	ACAB	
CO[C@H]1CCC1=O	39234848	MUXSJXRJPCNHLM-YFKPBYRVSA-N	100.117	0.364	0	40	ACAB	
CCN[C@H](CC)CN	50270219	TZGWVMCBTLZVCS-ZCFIWIBFSA-N	116.208	0.333	0	40	ACAB	
CNC[C@@H]1C[C@@H]1c1cnn(C)c1	54588968	SXSPLKOBKLARME-CBAPKCEASA-N	165.240	0.743	0	40	ACAB	
Clc1cnn(C2CNC2)c1	54931656	HMDASAKGPDQUSG-UHFFFAOYSA-N	157.604	0.681	0	40	ACAB	
CNC(=O)[C@@H]1CCCC[C@@H]1N	55085985	CNTLKDRKZHDGJD-RQJHMYQMSA-N	156.229	0.250	0	40	ACAB	in-vitro
COC(=O)[C@H](N)CC1CCOCC1	69947529	BQHLKQZNJCKPOM-MRVPVSSYSA-N	187.239	0.303	0	40	ACAB	in-vitro
CCCC(=O)NCCn1cccn1	70233250	PRZKOJIJBWGTJE-UHFFFAOYSA-N	181.239	0.799	0	40	ACAB	
Cc1cnc(S(C)(=O)=O)nc1	71261629	VKXMPLKKSLHNQY-UHFFFAOYSA-N	172.209	0.189	0	40	ACAB	
O=C(O)C1Cc2nccnc2C1	82404387	DOAFBKVQCVWJOW-UHFFFAOYSA-N	164.164	0.276	0	40	ACAB	
CC[C@@H]1NC(=O)CC[C@@]12CCC(=O)N2	91305352	IUDAGGHPUIAEAU-OIBJUYFYSA-N	196.250	0.324	0	40	ACAB	
O=C1CCC[C@@H]2CNC[C@@H]12	95635236	BGXMXYKDFFAEKA-RNFRBKRXSA-N	139.198	0.575	0	40	ACAB	in-vitro
CCCCc1n[nH]c(N)c1N	96527719	WDJMRTBZOVVPPF-UHFFFAOYSA-N	154.217	0.917	0	40	ACAB	
C[C@H](N)CN1CCOC[C@@H]1C	101342628	WNGYSVZNVNLSJP-YUMQZZPRSA-N	158.245	0.054	0	40	ACAB	
CN(C)/C=C1\SC(=O)NC1=O	101450814	UVTPCIWLEBJIJE-ARJAWSKDSA-N	172.209	0.372	0	40	ACAB	
O[C@@H]1C[C@@H]2[C@@H]3[C@H]4[C@H]1[C@H]1[C@H](O)C[C@H]4[C@H]3[C@H]12	104291708	ISGSXXAFZPIHMC-RACSBZGYSA-N	192.258	0.486	0	40	ACAB	
O[C@@H]1CC[C@H]2C[C@@H]1CN2	144095324	NVKHMNYOEYNRHY-DSYKOEDSSA-N	127.187	0.119	0	40	ACAB	
CN1CCNc2c(Cl)ncnc21	217467313	AESPQAJLORDANT-UHFFFAOYSA-N	184.630	0.992	0	40	ACAB	
CN1C(=O)[C@H](N)[C@@]1(C)c1cccs1	256051514	JLFQTLDGYDZUEU-IONNQARKSA-N	196.275	0.763	0	40	ACAB	
COC[C@@]12CCCO[C@H]1CCNC2	306140550	UXDGIZOREMFYIQ-UWVGGRQHSA-N	185.267	0.792	0	40	ACAB	
COc1cccc(N2CCC(=O)N2)c1	249603	YXLPJEYGHOYBND-UHFFFAOYSA-N	192.218	0.937	0	40	ACAB	
CCn1c(Cl)cc(=O)n(C)c1=O	330441	ITEBXHYGZUWSIH-UHFFFAOYSA-N	188.614	0.220	0	40	ACAB	
CCOC(=O)CCCS(C)(=O)=O	1666940	UQRZMVLNVQEHFI-UHFFFAOYSA-N	194.252	0.374	0	40	ACAB	
CCNOCC	1756760	DYUSVPKMWAMYDH-UHFFFAOYSA-N	89.138	0.547	0	40	ACAB	
CN(C)[C@H]1[C@H](CO)[C@@H](CO)C1(C)C	1759762	WUUMDPOMYPNVDN-HLTSFMKQSA-N	187.283	0.173	0	40	ACAB	
O=C1C=CC(=O)N1C[C@@H]1CCCO1	3276922	KEEFROKGKCHIAM-ZETCQYMHSA-N	181.191	0.090	0	40	ACAB	
C[C@H](O)C[C@@H]1CCCCN1	6020935	GFKFBLJVPWRDEL-YUMQZZPRSA-N	143.230	0.899	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c2nnc(S)n12	6556548	HCODANNGUOSOCH-UHFFFAOYSA-N	182.208	0.015	0	40	ACAB	in-vitro
C[C@@H](Sc1ncn[nH]1)C(=O)O	8362803	OWBRQFLNBAGCPU-GSVOUGTGSA-N	173.197	0.370	0	40	ACAB	in-vitro
CNCc1ccc[nH]1	11920631	NOARPNKCSMTOJD-UHFFFAOYSA-N	110.160	0.734	0	40	ACAB	
Nc1nonc1-c1ccncc1	12396569	WDLMLKUBPKJHEH-UHFFFAOYSA-N	162.152	0.714	0	40	ACAB	
CCOC(=O)/C=C(/N)OCC	16929766	XLTPBSBNLKQLHB-WAYWQWQTSA-N	159.185	0.386	0	40	ACAB	in-vitro
COc1cccc2c1[C@@H](O)[C@@H](N)C2	19795396	AIXHWDZSPXQICF-XVKPBYJWSA-N	179.219	0.612	0	40	ACAB	
COC(=O)N1CCC[C@H](C(=O)O)C1	19815936	JUWHQANQIXFDDM-LURJTMIESA-N	187.195	0.549	0	40	ACAB	in-vitro
C[C@H]1CC(O)C[C@@H](C)O1	34493945	BHFMWPOZZNNSRV-MEKDEQNOSA-N	130.187	0.935	0	40	ACAB	
NC[C@H](O)CCc1ccccc1	34742690	LUPIFLARJQGECT-SNVBAGLBSA-N	165.236	0.939	0	40	ACAB	in-vitro
CN(C1CCNCC1)[C@@H]1CCCO1	34928830	SHFGSEDSIQKGKS-JTQLQIEISA-N	184.283	0.807	0	40	ACAB	
CN(c1ccccc1)S(N)(=O)=O	36924373	JXGSOFNHBDLMSH-UHFFFAOYSA-N	186.236	0.326	0	40	ACAB	in-vitro
CCCN[C@@H]1CCN(C)C1	37240264	BQILSFYFLPZTCU-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
COC(=O)[C@@H](C)NC1CC1	37459479	HAOGZMWLQGAHRX-RXMQYKEDSA-N	143.186	0.300	0	40	ACAB	in-vitro
NC(=O)[C@@H]1OC12CCCCC2	39274970	WJPRRPOMCUPKMK-LURJTMIESA-N	155.197	0.573	0	40	ACAB	
NCCN1C(=O)OC2(CCCC2)C1=O	39320056	LLSLGFSCTMXWQM-UHFFFAOYSA-N	198.222	0.237	0	40	ACAB	
CCOC(=O)CCCCO	39340162	FKHNTGWOIDULDM-UHFFFAOYSA-N	146.186	0.712	0	40	ACAB	in-vitro
C[C@H](C[S@@](C)=O)C(=O)O	40960408	GMUYWEFEKTWXQE-MOFOKWOHSA-N	150.199	0.086	0	40	ACAB	in-vitro
Cc1ncnc(Cl)n1	60024273	WALTZQPCFRFJHG-UHFFFAOYSA-N	129.550	0.833	0	40	ACAB	
CN1CCC[C@@]12CCNC2	64034352	ADMXMXNXEITSAX-QMMMGPOBSA-N	140.230	0.444	0	40	ACAB	
C[C@](CO)(NC(=O)NC1CC1)C1CC1	79058490	HYYLZQGYQFWKHI-SNVBAGLBSA-N	198.266	0.609	0	40	ACAB	
CN1CCC[C@@H]2NCCC[C@@H]21	79792735	TYDLYZLEIVJSSX-IUCAKERBSA-N	154.257	0.833	0	40	ACAB	
COC(=O)[C@]1(N)CC1(C)C	84325754	GQIMUGKTLQYUKA-SSDOTTSWSA-N	143.186	0.287	0	40	ACAB	
O=C1N[C@@H]2CCC[C@H]1C[C@@H](C(=O)O)C2	85399494	BCWBCPVTLOQGTO-XLPZGREQSA-N	197.234	0.766	0	40	ACAB	
CNC(=O)c1cc(OC)ccc1CN	85598882	KIPFMNAHRGYDMB-UHFFFAOYSA-N	194.234	0.514	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1N	88190082	JPBJMTQAACXLEW-CWKFCGSDSA-N	167.208	0.309	0	40	ACAB	
CC(C)C(=O)N1C[C@@H]2CON[C@@H]2C1	96082168	YZVQCFVQQRULIG-HTQZYQBOSA-N	184.239	0.004	0	40	ACAB	
CCOC(=O)[C@@H](SC)C(C)=O	96509680	OTSZNJPJMBPQTN-LURJTMIESA-N	176.237	0.870	0	40	ACAB	
CCS(=O)(=O)C1(CO)CCC1	96510058	FSVFKXBEHMWONF-UHFFFAOYSA-N	178.253	0.336	0	40	ACAB	
CC[C@@H](O)[C@]1(CN)C[C@@H]1C	96527081	HKGNIPPAWXNBOR-RNJXMRFFSA-N	143.230	0.742	0	40	ACAB	
COc1c(C=O)occc1=O	107117660	KMFZMBMVIQBLMG-UHFFFAOYSA-N	154.121	0.461	0	40	ACAB	
OC[C@]1(F)CCCOC1	108280613	VSKWQZQMDGHKOA-ZCFIWIBFSA-N	134.150	0.497	0	40	ACAB	
CN1CCC(Oc2ncccn2)CC1	147184869	JFYADULVBDQNPE-UHFFFAOYSA-N	193.250	0.950	0	40	ACAB	
NC[C@@H]1CCCN(CC(F)F)C1=O	217539166	LLIKWHJWFFMBFE-LURJTMIESA-N	192.209	0.449	0	40	ACAB	
CC[C@H]1C[C@H](O)CN1CCOC	217874722	OVNTVNYSCJHULR-IUCAKERBSA-N	173.256	0.478	0	40	ACAB	
O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H]1C(F)(F)F	242543278	JVCIWCGGIJCSHA-GJQXYZOGSA-N	198.096	0.580	0	40	ACAB	
COC(=O)C[C@H]1[C@@H]2CNC[C@@H]21	250437118	XTBGBWIXPFIGSG-POBXSPIYSA-N	155.197	0.015	0	40	ACAB	
COC[C@@H]1CNCC1(C)C	409427081	DQVUEDGTTKAYRL-ZETCQYMHSA-N	143.230	0.878	0	40	ACAB	
OB1OCc2c1ccc(Cl)c2F	642814689	RNRTXDQLRRSXNM-UHFFFAOYSA-N	186.378	0.697	0	40	ACAB	
Cc1nccc(OC[C@@H]2CCO2)n1	1888834670	BRDKCFYUEFFAMW-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
O=C(O)[C@@H](O)c1ccco1	221509	RTLDJXGEOSVJEX-YFKPBYRVSA-N	142.110	0.398	0	40	ACAB	
COc1ncnc2ncn(C)c12	1562318	DWASFGYCBLNRDY-UHFFFAOYSA-N	164.168	0.372	0	40	ACAB	
C[C@@H]1CCO1	2038832	FZIIBDOXPQOKBP-SCSAIBSYSA-N	72.107	0.795	0	40	ACAB	in-vitro
O=C(O)Oc1cccnc1C(=O)O	4473001	MCHOAPNJQOAGNY-UHFFFAOYSA-N	183.119	0.837	0	40	ACAB	
O=c1c2cn[nH]c2nc2n1CCC2	4880043	ACMBPVSLFBMRMT-UHFFFAOYSA-N	176.179	0.066	0	40	ACAB	
CN(C)CCNC(=O)c1ccccc1	5509025	LBZUJSQLLVDWDQ-UHFFFAOYSA-N	192.262	0.978	0	40	ACAB	
CN(C)C(=O)c1cc(N)ccn1	35672862	HBLGIPPIOWMYMR-UHFFFAOYSA-N	165.196	0.366	0	40	ACAB	
CCNc1ncc(N)cn1	40455240	RYOCRUDMLWSBSJ-UHFFFAOYSA-N	138.174	0.491	0	40	ACAB	
NCc1cn(C2CCCC2)nn1	50224574	RUDYYWFEZLXSHJ-UHFFFAOYSA-N	166.228	0.852	0	40	ACAB	
CCOC(=O)[C@H]1CCNC(=O)C1	60176004	UERLUQPNUZNORC-LURJTMIESA-N	171.196	0.076	0	40	ACAB	
COc1cc(C)c2c(c1)[C@@H](N)C(=O)N2	61568943	PZXLBQLKZGGIFB-MRVPVSSYSA-N	192.218	0.956	0	40	ACAB	
CCCC(=O)N1CCN[C@H](C)C1	62566480	FDUVCRHFMMTGOH-MRVPVSSYSA-N	170.256	0.607	0	40	ACAB	
CCNc1cc2c(nn1)CCNC2	68587334	LBHRMKQRUZNCFD-UHFFFAOYSA-N	178.239	0.554	0	40	ACAB	in-vitro
OCCOCCCF	72265670	DFUBQNCXLYYGQI-UHFFFAOYSA-N	122.139	0.355	0	40	ACAB	
N=C(N)NCc1cc(F)cc(F)c1	72329878	IUNOCUKAHBZMNS-UHFFFAOYSA-N	185.177	0.948	0	40	ACAB	
CN1C[C@](C)(C(=O)O)CCC1=O	77264284	PIIBNZIXJRYTFM-MRVPVSSYSA-N	171.196	0.330	0	40	ACAB	
CNC[C@@H](O)C(F)(F)F	82680433	KUWNPQGEOONMLR-GSVOUGTGSA-N	143.108	0.129	0	40	ACAB	in-vitro
CS(=O)(=O)[C@@H]1CCCC(=O)C1	82818496	YACQHBDYAZSZMW-SSDOTTSWSA-N	176.237	0.543	0	40	ACAB	in-vitro
Cc1cc([C@H]2CNCCO2)n[nH]1	82855825	LFQRYZIGXJRMPF-MRVPVSSYSA-N	167.212	0.379	0	40	ACAB	
c1cnnc([C@H]2CCNCCO2)c1	82871439	JZOFAQMVQQBHKC-SECBINFHSA-N	179.223	0.528	0	40	ACAB	
NNc1ccc(N2CCOCC2)cc1	88189444	OXCWIBVQIALMOU-UHFFFAOYSA-N	193.250	0.809	0	40	ACAB	
COC(=O)c1scnc1C=O	98095545	ASXBZJSWCXNSRT-UHFFFAOYSA-N	171.177	0.742	0	40	ACAB	
C[C@@H]1CNC[C@@]2(CCO[C@@H]2C)O1	98210042	VQSCMTULQXPQSY-IWSPIJDZSA-N	171.240	0.542	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@H]2C=C[C@H]1O2	100253177	HLZLZWREBWOZCZ-HSUXUTPPSA-N	140.138	0.415	0	40	ACAB	biogenic
CC(C)(C)CCN1CCNC(=O)C1	145240634	IPWCQRNVBMGSMI-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	
OC[C@@H]1C[C@@]12CCCNC2	215153421	MUZPBBXMRVAAOW-JGVFFNPUSA-N	141.214	0.368	0	40	ACAB	
CC(C)[C@H]1C[C@@H](O)[C@@H](C)N1	217870726	WMPXZLYSZSKPML-BWZBUEFSSA-N	143.230	0.754	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@@]1(C)CC[C@@H]2O	225797412	GLLBKCIHHHKWOP-KXUCPTDWSA-N	183.251	0.768	0	40	ACAB	
COCCOCc1c(CN)cnn1C	408716770	QTEJBWGTGVUFGQ-UHFFFAOYSA-N	199.254	0.042	0	40	ACAB	
NC(=O)C1(O)CCCCC1	1594461	VVKGXYAEUDTYLC-UHFFFAOYSA-N	143.186	0.167	0	40	ACAB	
Cn1cnc2c(N3CC3)ncnc21	1671962	NZQYOLSSIJADAR-UHFFFAOYSA-N	175.195	0.183	0	40	ACAB	
CNC(=O)Oc1ccccc1N	1716745	XNAYCTAWWUTSCK-UHFFFAOYSA-N	166.180	0.987	0	40	ACAB	
CC(C)(C)N1CC[C@H]1C(N)=O	1722219	IKWQUKXRSSVXMT-LURJTMIESA-N	156.229	0.345	0	40	ACAB	
CSCCCC[C@H](N)C(=O)O	2046370	FBWIRBFZWNIGJC-LURJTMIESA-N	177.269	0.932	0	40	ACAB	in-vitro
CN(C)S(=O)(=O)NC(C)(C)C	2743488	AKQLKGRMQIGUAF-UHFFFAOYSA-N	180.273	0.181	0	40	ACAB	
CC(C)(C)C(=O)Nc1nnn[nH]1	6159188	MHKOCKKKOPINHS-UHFFFAOYSA-N	169.188	0.184	0	40	ACAB	
NC[C@@H](CO)Cc1ccccc1F	11978416	JGFUBQCVBJWPBR-QMMMGPOBSA-N	183.226	0.935	0	40	ACAB	in-vitro
CC[C@@H](C)[C@H](N)C(=O)NC	19439068	PCWZFJQSFIEREL-RITPCOANSA-N	144.218	0.106	0	40	ACAB	
CC(C)(CN)CN1CCOCC1	19737035	CQMVORYYVMMMSP-UHFFFAOYSA-N	172.272	0.304	0	40	ACAB	in-vitro
NC[C@H](Cc1cccc(O)c1)C(=O)O	20579560	LKVSOMKAMASQOE-QMMMGPOBSA-N	195.218	0.594	0	40	ACAB	in-vitro
Cc1nn(C)c(N(C)C)c1C=O	26515693	LUYRUQPYHUYINP-UHFFFAOYSA-N	167.212	0.607	0	40	ACAB	in-vitro
Cc1cc(C(=O)O)[nH]c1C=O	26896444	KSDGAOCOGSTQKI-UHFFFAOYSA-N	153.137	0.834	0	40	ACAB	
Cc1cnn(C)c1C(=O)O	32302989	FYWSABALQBFSCW-UHFFFAOYSA-N	140.142	0.427	0	40	ACAB	in-vitro
CCN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1	33019179	AXWVUGWDYXYJFV-VHSXEESVSA-N	196.294	0.807	0	40	ACAB	
Cc1nc2nccc(O)n2n1	34283489	FGHHBEZSBZFDJN-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
COCCNC[C@H](C)C(=O)OC	35133471	PHCITNZGUQHTEE-ZETCQYMHSA-N	175.228	0.032	0	40	ACAB	
CC[C@H](N)C(=O)OC(C)C	36827664	ZJIVVFUSMATLTN-LURJTMIESA-N	145.202	0.675	0	40	ACAB	
NS(=O)(=O)Cc1cccc(F)c1	36948441	GMGURIXOPQPLIV-UHFFFAOYSA-N	189.211	0.614	0	40	ACAB	in-vitro
O=C(N[C@@H]1CCCNC1)C1CC1	37116460	XOXSBDNCEBIBQH-MRVPVSSYSA-N	168.240	0.265	0	40	ACAB	
CN[C@@](C)(C(=O)OC)c1ccncc1	37447911	HHFVMLQQGCEDOO-SNVBAGLBSA-N	194.234	0.689	0	40	ACAB	biogenic
CC1(C)CC[C@@H](C(=O)O)NC1	39057981	RNCALCQUIUHJEP-LURJTMIESA-N	157.213	0.849	0	40	ACAB	
OC1C[C@@H]2CC[C@H](C1)C21OCCO1	39185192	FPZARQSEVWGCES-JVHMLUBASA-N	184.235	0.910	0	40	ACAB	
NOCC(F)F	39326007	VSTGTQIRSDLUAQ-UHFFFAOYSA-N	97.064	0.142	0	40	ACAB	in-vitro
CONC(=O)c1ccc(OC)cc1	40040549	JRAFKZKLACPZSS-UHFFFAOYSA-N	181.191	0.986	0	40	ACAB	
Cc1cnc(CO)o1	40543325	JDRBDIIAXYFTIK-UHFFFAOYSA-N	113.116	0.475	0	40	ACAB	in-vitro
CCC(=O)O[C@@H]1CCNC1	42768985	CZMQRPFNQOJFKU-ZCFIWIBFSA-N	143.186	0.302	0	40	ACAB	
CCCN[C@H](COC)C(=O)OCC	45507060	OCHUJOSLOAGGTL-MRVPVSSYSA-N	189.255	0.564	0	40	ACAB	
Cc1cc(N2CC[C@H](N)C2)ncn1	45954426	XMQPLDRLZRIYLU-QMMMGPOBSA-N	178.239	0.322	0	40	ACAB	
Cc1cc(-n2cc(C=O)cn2)ncn1	49960716	MJSKZPCAGWEAJI-UHFFFAOYSA-N	188.190	0.783	0	40	ACAB	
N[C@@H]1CCN(C(=O)c2cccs2)C1	50228413	VXJOIDGMIHLVAY-SSDOTTSWSA-N	196.275	0.921	0	40	ACAB	
O=C1NCCC[C@H]1NC[C@@H]1CCCO1	50396499	DNOCPWQCCDOLQN-DTWKUNHWSA-N	198.266	0.034	0	40	ACAB	
CCn1cc(NC)cn1	62796693	IHOYUFHPGKNPEJ-UHFFFAOYSA-N	125.175	0.945	0	40	ACAB	
NC1(c2nc(=O)cc[nH]2)CCCC1	71024847	VYGJEIHMLYLMDF-UHFFFAOYSA-N	179.223	0.498	0	40	ACAB	
CCO[C@H]1C[C@@H](O)C12CCNCC2	71372332	WBKRQCLCXTYBRL-BDAKNGLRSA-N	185.267	0.526	0	40	ACAB	in-vitro
CC(=O)N1CCN[C@@H]2CCCC[C@@H]21	72210173	JMDUCUUJJMQSSP-ZJUUUORDSA-N	182.267	0.749	0	40	ACAB	
Cc1cc(N)ncc1[C@@H](C)N	72223085	BUAFUVGBYSOVPD-ZCFIWIBFSA-N	151.213	0.992	0	40	ACAB	
Cc1[nH]c(=O)ccc1[C@H](C)O	72224800	PJDSMJJUYCUTJM-LURJTMIESA-N	153.181	0.737	0	40	ACAB	
CC(=O)N1CCC[C@@H]1CNC(C)C	79437410	LDKHDQVURGAXKV-SNVBAGLBSA-N	184.283	0.995	0	40	ACAB	
N[C@@H](C[C@@H]1CCSC1)C(=O)O	83272390	DJUYAFZWAGJKJX-WDSKDSINSA-N	175.253	0.542	0	40	ACAB	
CN[C@H]1CCCC2(C1)OCCO2	96029373	WBFRVPDTKUHZLK-QMMMGPOBSA-N	171.240	0.892	0	40	ACAB	
O=C1OC[C@H]2C[C@H]12	107114226	PNEPXIIVGHYESL-DMTCNVIQSA-N	98.101	0.179	0	40	ACAB	
N[C@@H]1CCCC12CCNCC2	148828804	XWXDGRXUGNLFFC-MRVPVSSYSA-N	154.257	0.867	0	40	ACAB	
CCn1c(C)cc(C(=O)O)cc1=O	218265356	GJUJQMXAXVFQPC-UHFFFAOYSA-N	181.191	0.875	0	40	ACAB	
CCOC(=O)[C@H]1CNCc2ccnn21	238266043	YJMGWULEYFVEMV-MRVPVSSYSA-N	195.222	0.091	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](CN)C1	258528378	NEPQUZNQTHTYJM-OLQVQODUSA-N	143.186	0.144	0	40	ACAB	
CCN1C(=O)C[C@H](C(=O)O)C1(C)C	259134496	DEUVPTYNCDOCIE-ZCFIWIBFSA-N	185.223	0.718	0	40	ACAB	
CCN(CC)[C@@H]1CNCC[C@]1(C)O	300836891	DMKKJQRJDJYTFA-ZJUUUORDSA-N	186.299	0.441	0	40	ACAB	
COC[C@@](C)(O)CNC1CSC1	308142652	IDXKMIDJGUWLAO-QMMMGPOBSA-N	191.296	0.089	0	40	ACAB	
CN1[C@@H]2CC[C@@H](C2)CS1(=O)=O	902883893	KKWYAPBSYIETRH-NKWVEPMBSA-N	175.253	0.430	0	40	ACAB	
O=c1[nH]cc(Cl)c2[nH]cnc12	1249719	QPOPUDVKNADDOJ-UHFFFAOYSA-N	169.571	0.905	0	40	ACAB	
O=C(O)CC12C3C4C5C3C1C5C42	1626435	GUEONBQYTUWHRR-UHFFFAOYSA-N	162.188	0.829	0	40	ACAB	
CC(=O)[C@H]1OC1(C)C	2037793	NNQKVIBIXATSIX-RXMQYKEDSA-N	114.144	0.753	0	40	ACAB	in-vitro
COC(=O)CCCNc1ncccn1	2569451	YCFCCSHJEPEXCG-UHFFFAOYSA-N	195.222	0.842	0	40	ACAB	
CCO[C@H]1C=CC(=O)O1	5316553	NOZLVOMKFMVAKH-ZCFIWIBFSA-N	128.127	0.462	0	40	ACAB	
CCC1(CC)C(=O)NC(=O)N(C)C1=O	5508997	FWJKNZONDWOGMI-UHFFFAOYSA-N	198.222	0.501	0	40	ACAB	world
CCc1c(C)nc(C)[nH]c1=O	5817782	RILQDLAQESUXKI-UHFFFAOYSA-N	152.197	0.949	0	40	ACAB	
NCCC(=O)Nc1ccccn1	11755260	AVBXKPRMXNZCON-UHFFFAOYSA-N	165.196	0.369	0	40	ACAB	in-vitro
CC(=O)N1CC[C@@H](NCC(C)C)C1	12359774	JSFIPTGFMYPBMD-SNVBAGLBSA-N	184.283	0.853	0	40	ACAB	
CC(C)COC[C@@H](O)CO	16575311	XGHAAJWWNQHCQI-ZETCQYMHSA-N	148.202	0.012	0	40	ACAB	
C[PH]12CN3CN(CN(C3)C1)C2	19328878	ZFYTZKGHRUUWGI-UHFFFAOYSA-N	173.200	0.058	0	40	ACAB	
CC[C@@H](C)[C@@H](N)C(=O)N(C)C	19518786	BBURRWZXFUJMSZ-RNFRBKRXSA-N	158.245	0.448	0	40	ACAB	
Nc1nc2ncnc(N)c2s1	25503104	GUAFRDFLFKZWEG-UHFFFAOYSA-N	167.197	0.251	0	40	ACAB	
COCc1nc(C)cc(=O)[nH]1	34448509	SUYJAOGGIGEQIC-UHFFFAOYSA-N	154.169	0.225	0	40	ACAB	in-vitro
C[C@H]1CC(O)C[C@H](C)O1	34493946	BHFMWPOZZNNSRV-WDSKDSINSA-N	130.187	0.935	0	40	ACAB	in-vitro
O=C1C[C@H]2CCCN(C1)C2	38665164	LCZITSRPFSQODU-SSDOTTSWSA-N	139.198	0.671	0	40	ACAB	
C[C@H]1CC[C@H](O)CO1	39260217	IVUMRULTPACMCY-WDSKDSINSA-N	116.160	0.546	0	40	ACAB	
Cc1nc(C)n(CCCC(=O)O)n1	41050839	KMMCTAGIRAPXKQ-UHFFFAOYSA-N	183.211	0.760	0	40	ACAB	
COc1c(Cl)c(C(=O)O)nn1C	45930280	PHLIZPXLOZEGLH-UHFFFAOYSA-N	190.586	0.780	0	40	ACAB	
O=C1C[C@H](c2ccccn2)CN1	47844100	QSHDIJPPAHJALG-ZETCQYMHSA-N	162.192	0.685	0	40	ACAB	in-vitro
CC(C)[C@H]([C@@H](CN)CO)N(C)C	72210610	MITVHFUHLODTFG-DTWKUNHWSA-N	174.288	0.140	0	40	ACAB	
CNCc1ccc(=O)[nH]c1	72225663	ZONIYDUVLPLSPT-UHFFFAOYSA-N	138.170	0.094	0	40	ACAB	
NC1CC2(C1)C[C@@H]2C(=O)O	82838288	ZIUJCJRJCYZVPM-KPPVHYKDSA-N	141.170	0.198	0	40	ACAB	
NC(=O)c1cn[nH]c1C(F)(F)F	95830448	KWZDGXNAUOZDOT-UHFFFAOYSA-N	179.101	0.527	0	40	ACAB	
CNc1ncon1	95889616	FCEHAECKDFIHSD-UHFFFAOYSA-N	99.093	0.111	0	40	ACAB	
CC(=O)N1[C@H]2CC[C@H]1CC(=O)C2	100069361	RKTPOXAAOHCGDQ-YUMQZZPRSA-N	167.208	0.729	0	40	ACAB	
CN(C)C[C@]12C=C[C@@](C)(C[C@H](O)C1)O2	100351474	JLNGINVVRZJOQY-DCAQKATOSA-N	197.278	0.787	0	40	ACAB	
O=C(O)[C@@]12CC[C@H](C1)NC2	100388938	GSEADFBJEDRQEZ-VDTYLAMSSA-N	141.170	0.213	0	40	ACAB	
COC(=O)[C@@H](N)C(C)(C)F	104642896	GWTQQCIBNYVBMO-SCSAIBSYSA-N	149.165	0.235	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CCC[C@@H](C1)C(=O)N2	109275768	BCWBCPVTLOQGTO-FXQIFTODSA-N	197.234	0.766	0	40	ACAB	
CCCn1nccc1CNCCO	164829532	CFPJATDKJONSPK-UHFFFAOYSA-N	183.255	0.375	0	40	ACAB	
COC[C@@H]1CCN(C#N)C1	168212637	AHEWBTDEGIJJRB-SSDOTTSWSA-N	140.186	0.436	0	40	ACAB	
COc1cccnc1N(C)N	199543563	DHKVQJPLJPSISN-UHFFFAOYSA-N	153.185	0.400	0	40	ACAB	
O=C(O)c1c(C2CC2)nn2c1OCC2	225809529	QXMPWKWCCCISPF-UHFFFAOYSA-N	194.190	0.851	0	40	ACAB	
OC1[C@H]2CC[C@H]1[C@H]1C=C[C@H]2O1	257373068	ODCKPDUHGXHCDF-RULNZFCNSA-N	152.193	0.711	0	40	ACAB	
CC(C)N(C)Cc1cc(N)n(C)n1	408715964	HHJORVXSBQOPCZ-UHFFFAOYSA-N	182.271	0.843	0	40	ACAB	
Cn1ncc2c1C[C@@H](CO)CC2	575422284	AYRKLCHAHOISNK-ZETCQYMHSA-N	166.224	0.517	0	40	ACAB	
COc1ccc(OC)c(C(N)=O)c1N	478134	AYSCLHJMABMGAU-UHFFFAOYSA-N	196.206	0.385	0	40	ACAB	
CC[C@H](CO)NC(=O)c1cccnc1	1003595	PTCOCKGFYCCEDU-SECBINFHSA-N	194.234	0.582	0	40	ACAB	
CC[C@](C)(O)P(=O)(O)O	1568300	IOZNYSJVGUQVOL-SCSAIBSYSA-N	154.102	0.283	0	40	ACAB	
Cc1ccc(NC(=O)CO)cc1	1569043	LHRJPJZYDVQOCC-UHFFFAOYSA-N	165.192	0.926	0	40	ACAB	in-vitro
CN(C)C(=O)c1ccc[n+](C)c1	1723647	SRHBJQAPHAVDIZ-UHFFFAOYSA-N	165.216	0.213	0	40	ACAB	
Nc1cc(O)c2[nH]cnc2n1	4879032	GEOBINKVBHUYJQ-UHFFFAOYSA-N	150.141	0.246	0	40	ACAB	
CC[C@@]1(C)NCCO1	5083103	QNXSRVCJDFTLOI-LURJTMIESA-N	115.176	0.732	0	40	ACAB	
c1cn(-c2ccc3nncn3n2)cn1	5614170	ZWYATXAEMXOKSX-UHFFFAOYSA-N	186.178	0.310	0	40	ACAB	
COC(=O)C1=C(CO)[C@@H]2C=C[C@H]1C2	5813114	QFQKMAHLFBUZBV-RQJHMYQMSA-N	180.203	0.654	0	40	ACAB	
CO[C@@H]1CCC[C@H]1O	5998183	YVXLDOASGKIXII-PHDIDXHHSA-N	116.160	0.546	0	40	ACAB	
Cc1cc(=O)[nH]c2[nH]nc(C)c12	8914044	VBJUXTFHVXFEEZ-UHFFFAOYSA-N	163.180	0.868	0	40	ACAB	
CNC(=O)Nc1ccccn1	9875560	ZLAAPNRAYFZHNK-UHFFFAOYSA-N	151.169	0.833	0	40	ACAB	
CC[C@@H]1C(=O)NC[C@H]1C	16696628	BQFBBOGYICCLDL-RITPCOANSA-N	127.187	0.779	0	40	ACAB	
C[C@H](COc1ccccc1)NN	19167959	QNEXFJFTGQBXBJ-MRVPVSSYSA-N	166.224	0.917	0	40	ACAB	in-man
C[C@H](N)C(=O)N1CCCCCC1	19431023	QNKQFRBECOXXNJ-QMMMGPOBSA-N	170.256	0.736	0	40	ACAB	
N[C@H]1CCN2CCCC[C@@H]2C1	19483462	QTYYLKWVPVUNET-DTWKUNHWSA-N	154.257	0.962	0	40	ACAB	in-vitro
Nc1noc(-c2ccncc2)n1	20357600	RTTFXGPZQFFCPN-UHFFFAOYSA-N	162.152	0.714	0	40	ACAB	
CNC(=O)[C@@H](C)Oc1cccc(N)c1	20388298	BQJXWCMPBHCEIJ-SSDOTTSWSA-N	194.234	0.782	0	40	ACAB	
OC[C@@H]1CC=C[C@@H](O)C1	21987195	JMVASHRLICGBHU-RNFRBKRXSA-N	128.171	0.306	0	40	ACAB	in-vitro
C[C@H](NC[C@H]1CCCO1)C(=O)O	22122475	UYRRLWCTYDIUOL-NKWVEPMBSA-N	173.212	0.228	0	40	ACAB	
CCCCC[C@@H](O)CN	26895231	QLELJGOOIWJCOZ-SSDOTTSWSA-N	131.219	0.886	0	40	ACAB	
C[C@]1(N)CCCC[C@H]1CO	32098958	SCKVRACKOOXUPB-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	in-vitro
COC(=O)[C@]1(N)C[C@@H]1C(F)(F)F	32629386	YCXQXNNGBFIGHN-UCORVYFPSA-N	183.129	0.439	0	40	ACAB	
N[C@@H]1CCCC[C@@H]1CC(=O)O	34287782	JZCXXLRGQVHYQJ-RNFRBKRXSA-N	157.213	0.979	0	40	ACAB	
CC(=O)OC[C@H]1CCCNC1	34437386	RCTKHWZYRRECBJ-QMMMGPOBSA-N	157.213	0.549	0	40	ACAB	in-vitro
OCC(O)(C(F)(F)F)C(F)(F)F	36448551	NXCPNMMVLIOWCK-UHFFFAOYSA-N	198.062	0.834	0	40	ACAB	
Cc1[nH]c(=O)cc(O)c1C	40435351	AIBSWEOXEMSHAN-UHFFFAOYSA-N	139.154	0.697	0	40	ACAB	
O=C1NCCC[C@@H]1NC[C@H]1CCCO1	50396500	DNOCPWQCCDOLQN-BDAKNGLRSA-N	198.266	0.034	0	40	ACAB	
C[C@@H]1CC(N)(C(=O)O)C[C@@H](C)N1C	57354466	JCMXBRFASQJWQK-RNFRBKRXSA-N	186.255	0.271	0	40	ACAB	
O=S(=O)(O)[C@H](O)C1CCCCC1	65742815	BSTKTZDZFWWUER-ZETCQYMHSA-N	194.252	0.773	0	40	ACAB	in-vitro
CCC(=O)N1CC[C@@H](N)[C@H](C)C1	74942752	FTXFVAJXLNRRQU-HTQZYQBOSA-N	170.256	0.592	0	40	ACAB	in-vitro
CC[C@@H]1CNC[C@@H](C)[S@@]1=O	85304566	HRXGNKLLVIMNOT-BRDIYROLSA-N	161.270	0.505	0	40	ACAB	in-vitro
COC[C@H](C)[C@@H](C)C(=O)O	86338185	PQXKPGWZKMRBFU-NTSWFWBYSA-N	146.186	0.990	0	40	ACAB	in-vitro
NCC[C@H]1CC1(F)F	95762153	JFMDNCKAFKFJTR-BYPYZUCNSA-N	121.130	0.990	0	40	ACAB	
NC1=N[C@@H]2CCCC[C@H]2N1	95829623	HOUTVHLOCNCWPM-PHDIDXHHSA-N	139.202	0.216	0	40	ACAB	in-vitro
COCC(=O)NC1C[C@H]2CC[C@H](C1)N2	100224984	BKYXWVQWWJTBDD-HTQZYQBOSA-N	198.266	0.032	0	40	ACAB	
CC(C)CNC(=O)c1cn(C)nn1	169941092	NEARJMYJMIMARZ-UHFFFAOYSA-N	182.227	0.201	0	40	ACAB	
N[C@H]1CCO[C@@H]1C(F)(F)F	225764081	JBCNYUBHBUVKSI-IMJSIDKUSA-N	155.119	0.665	0	40	ACAB	
CCN1C(=O)C[C@H]2C[C@H]1[C@H](C(=O)O)C2	225802862	RUELAWMLBYTRLJ-PRJMDXOYSA-N	197.234	0.718	0	40	ACAB	
COC[C@H]1CNC[C@@H]1COC	238384888	UBRHINQVXJTVPR-HTQZYQBOSA-N	159.229	0.115	0	40	ACAB	
Cc1cc(O)nc([C@@H]2CNCCO2)n1	238495952	WBKHIFQPUMCJCU-ZETCQYMHSA-N	195.222	0.152	0	40	ACAB	
Nc1c(C=O)cnn1CC(F)F	242648743	RFRXAPWZIIHRHU-UHFFFAOYSA-N	175.138	0.543	0	40	ACAB	
Cn1c(O)nnc1C1CCOCC1	585650948	IJDDAHCQZGLQGH-UHFFFAOYSA-N	183.211	0.415	0	40	ACAB	
c1cncc(OC[C@H]2CCN2)c1	18377	XKFMBGWHHBCWCD-MRVPVSSYSA-N	164.208	0.822	0	40	ACAB	in-vitro
CC(C)(O)C(C)(C)CO	162337	FWRDQCHWQGNXNZ-UHFFFAOYSA-N	132.203	0.776	0	40	ACAB	
COc1cccc(OC)c1C(=N)N	1437478	FMJAJKTZTXLTGY-UHFFFAOYSA-N	180.207	0.988	0	40	ACAB	in-vitro
O=S(=O)(O)COc1ccccn1	1532217	ABQCCSJVPWLMPL-UHFFFAOYSA-N	189.192	0.306	0	40	ACAB	in-vitro
C[C@H]1CN[C@H](C)C[C@@H]1O	5912340	JDAPNCWTYAIVCT-XVMARJQXSA-N	129.203	0.365	0	40	ACAB	
Cc1ccc([C@H](N)[C@H](O)C(=O)O)cc1	8700628	MXALXDNRLYPVEU-IUCAKERBSA-N	195.218	0.440	0	40	ACAB	
NC(=O)Nc1cccnc1	13538945	VFZTXRZGHLQWFA-UHFFFAOYSA-N	137.142	0.572	0	40	ACAB	
NC(=O)c1ccc2c(c1)CCN2	19722417	SATOBHVAZUERBJ-UHFFFAOYSA-N	162.192	0.754	0	40	ACAB	
CCn1ncc2c1CCNC2	24756996	DGRADAGPEPSMHZ-UHFFFAOYSA-N	151.213	0.549	0	40	ACAB	
N[C@H]1CCN(Cc2ccncc2)C1	31996483	LJLZTYZVVKWARU-JTQLQIEISA-N	177.251	0.615	0	40	ACAB	
COC(=O)[C@@H](O)[C@@H](N)c1ccccc1	34382953	WZPZWAQKLOPJEL-IUCAKERBSA-N	195.218	0.220	0	40	ACAB	
C[C@@H]1C[C@@H](O)/C=C/[C@H](O)/C=C\C(=O)O1	35458095	MKPZLFSGCUYQEY-ITIVWUPMSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
NCc1nc(CO)cs1	39134832	YFTNQZCRJPNJTG-UHFFFAOYSA-N	144.199	0.094	0	40	ACAB	in-vitro
NCC(=O)c1ccco1	39427095	DGQYYEJWTUWJBR-UHFFFAOYSA-N	125.127	0.421	0	40	ACAB	in-vitro
CCn1cc(CO[C@H]2CCNC2)cn1	51782685	MNJYNSXTZKHBLJ-JTQLQIEISA-N	195.266	0.782	0	40	ACAB	in-vitro
N=C(N)c1cc(NC2CC2)ccn1	61814374	LLYRTHBZCSCCDA-UHFFFAOYSA-N	176.223	0.940	0	40	ACAB	
CC[C@]1(C(=O)O)CCNC1	62878598	XDOVGXXGEKFORU-ZETCQYMHSA-N	143.186	0.461	0	40	ACAB	in-vitro
CC(=O)N1CC[C@@](C)(C(=O)O)C1	62912745	NGPONDCWRZQZES-MRVPVSSYSA-N	171.196	0.330	0	40	ACAB	in-vitro
CCS(=O)(=O)C[C@H](C)NC	68590559	ZFMYMLQDWIHUGT-LURJTMIESA-N	165.258	0.029	0	40	ACAB	in-vitro
Cc1nc(CN(C)[C@H]2CCNC2)no1	70895492	LLJCEPUFQPXEPR-QMMMGPOBSA-N	196.254	0.172	0	40	ACAB	
COC[C@](C)(N)C(F)(F)F	71790752	QXPPNVUUCDLFIE-BYPYZUCNSA-N	157.135	0.913	0	40	ACAB	in-vitro
CC(C)n1nc2c(cc1=O)CNCC2	72297732	UDXBSHHCONFBBW-UHFFFAOYSA-N	193.250	0.470	0	40	ACAB	in-vitro
CN1CCC[C@H]1COCCO	79390580	AHFWNAIOFRCEGY-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	
Cn1cc2c(n1)CC[C@@H]2N	82410765	NCHFHZHWSQSTHT-LURJTMIESA-N	137.186	0.366	0	40	ACAB	
NCc1cnn(CCF)c1	87777107	WULTURUTIQJKKW-UHFFFAOYSA-N	143.165	0.311	0	40	ACAB	
NS(=O)(=O)c1cccc(O)c1F	95719609	BDVDJTCZVKQZHV-UHFFFAOYSA-N	191.183	0.179	0	40	ACAB	
O=C1C[C@H]2C=C[C@H](C1)O2	105332029	DJXYBPVHUSVRLJ-RNFRBKRXSA-N	124.139	0.673	0	40	ACAB	
N=c1c2c([nH]c3ncnn13)CCC2	105893472	NSWOUYAYIOGQJC-UHFFFAOYSA-N	175.195	0.026	0	40	ACAB	
COC(=O)[C@@H]1C=CCC[C@H]1C(=O)O	117879394	OAKAPFPXXUWHMV-RNFRBKRXSA-N	184.191	0.826	0	40	ACAB	
O=C1OC[C@@H](COCC(F)F)O1	169797580	PAPOZDUWFDWQDM-SCSAIBSYSA-N	182.122	0.804	0	40	ACAB	
COC(=O)[C@H]1CCO[C@H]1C(F)F	217643716	BEGLURATSGTIAO-CRCLSJGQSA-N	180.150	0.830	0	40	ACAB	
CCOC(=O)[C@@H]1CNCC12CCC2	229215170	VOGLIMCDGXSRRH-QMMMGPOBSA-N	183.251	0.939	0	40	ACAB	
N[C@@H]1CCC[C@H]1NC[C@H]1CCCO1	252516845	XFGOELUZRHAZLC-OPRDCNLKSA-N	184.283	0.635	0	40	ACAB	
O=C(O)c1cnc2cccc(O)n12	257966591	YCTCWUASFYNWDW-UHFFFAOYSA-N	178.147	0.738	0	40	ACAB	
CO[C@H]1CCO[C@@]2(CCCNC2)C1	409433391	MSGJQILAIRNFDY-UWVGGRQHSA-N	185.267	0.934	0	40	ACAB	
O=C(N[C@@H]1CCSC1=O)C1CC1	675007583	MGEFMBLWHIYHMO-ZCFIWIBFSA-N	185.248	0.545	0	40	ACAB	
CC(C)[C@@H]1O[C@@H](C)[C@H]1N	952998411	JQTHWNWNIOZBQL-XVMARJQXSA-N	129.203	0.757	0	40	ACAB	
CCOC(CC(=N)N)OCC	1439062	JILSBDSMWZMWKO-UHFFFAOYSA-N	160.217	0.712	0	40	ACAB	
NC(=O)OC[C@H](O)c1ccccc1	1705426	OCSOHUROTFFTFO-QMMMGPOBSA-N	181.191	0.815	0	40	ACAB	in-man
C[C@H]1CC[C@H](C(=O)O)N1	1733834	YNSYWEFVEIFJPZ-CRCLSJGQSA-N	129.159	0.212	0	40	ACAB	
N[C@@H](c1ccccc1)[C@H](O)C(=O)O	2597520	RZARFIRJROUVLM-YUMQZZPRSA-N	181.191	0.132	0	40	ACAB	in-vitro
O=[S@@]1CCCCO1	5425979	HIBZGXWBEBBKKV-SSDOTTSWSA-N	120.173	0.461	0	40	ACAB	
CC[C@@H]1CN1	8613030	CSWPOLMVXVBCSV-SCSAIBSYSA-N	71.123	0.368	0	40	ACAB	
NC[C@@H](Cc1ccncc1)C(=O)O	11633081	ZPZJQJPAGXPTPY-MRVPVSSYSA-N	180.207	0.284	0	40	ACAB	
Sc1n[n+]2cccnc2s1	12493616	XQWAJJZQBBXLPX-UHFFFAOYSA-O	170.242	0.566	0	40	ACAB	
Cc1nc2c(N)cccc2c(=O)[nH]1	13514985	XBMZQMYLSDNXHE-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
CCSc1ncnc2c1nnn2C	13531671	AKUWHQFSIQXKDN-UHFFFAOYSA-N	195.251	0.870	0	40	ACAB	
NC[C@@H]1CN(CC2CC2)CCO1	16083130	JHIBIGFULNGOQF-SECBINFHSA-N	170.256	0.056	0	40	ACAB	
CCNC(=O)[C@@H]1CCC[C@@H](C)N1	19422762	QQCXTFFBRASOFU-SFYZADRCSA-N	170.256	0.653	0	40	ACAB	
CC[C@H](C)[C@@H](N)CN1CCN(C)CC1	20071633	DMLCLPBZYXTHDG-QWRGUYRKSA-N	199.342	0.607	0	40	ACAB	
O=C(O)CNC(=O)C1CCCC1	20285073	PMAVPZICWJLCKI-UHFFFAOYSA-N	171.196	0.377	0	40	ACAB	in-vitro
CCNC[C@@H]1CCCN1C	22073396	ADIPLQWTEHRACR-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
CN(C)Cc1cc(N)n(C)n1	26511964	NSPYWSNPROLRSK-UHFFFAOYSA-N	154.217	0.064	0	40	ACAB	
C=C(NC(C)=O)C1=CC(=O)O[C@H](C)C1	26897210	MOCMWNKZZKYGRX-ZCFIWIBFSA-N	195.218	0.898	0	40	ACAB	
CCOC(=O)c1cnn2cnnc2c1	34333083	DDLSTFKTWZJAPB-UHFFFAOYSA-N	192.178	0.301	0	40	ACAB	
COc1ccc(S(N)(=O)=O)s1	34624813	CXLPLLMEAMSLTA-UHFFFAOYSA-N	193.249	0.404	0	40	ACAB	
C1CCN(CCOC2CCNCC2)C1	36963148	IMQRZUQNVVBHHS-UHFFFAOYSA-N	198.310	0.851	0	40	ACAB	in-vitro
CC1(C)CNCC[C@H]1N	38391215	HDHZKCZZHXUICO-ZCFIWIBFSA-N	128.219	0.333	0	40	ACAB	
Cc1ncc(CN)c(C)n1	39053328	AZLLDOSXNXEFOU-UHFFFAOYSA-N	137.186	0.552	0	40	ACAB	
C[C@H](NN)C(=O)OC(C)(C)C	39136687	WBAXLNYVQXQRFH-YFKPBYRVSA-N	160.217	0.180	0	40	ACAB	
CC[C@H](C)NC(=O)CN1CCCC1	41362272	OCJQDQBOPRUQSF-VIFPVBQESA-N	184.283	0.997	0	40	ACAB	
CS(=O)(=O)CC(=O)C1CC1	68911472	CKXWAOHLUAHKIE-UHFFFAOYSA-N	162.210	0.010	0	40	ACAB	in-vitro
O=C1CNC[C@@H](c2ccccc2)O1	70453771	RAUHWUKJZXPDMA-VIFPVBQESA-N	177.203	0.874	0	40	ACAB	
C[C@H](N)c1nocc1C(=O)N(C)C	72208398	CLMKJMGXQYVXRK-YFKPBYRVSA-N	183.211	0.396	0	40	ACAB	
CCn1ccc(NC(=O)C2CNC2)n1	72344628	WLXAFQASNDSZKM-UHFFFAOYSA-N	194.238	0.061	0	40	ACAB	
CC1CC(CN)([C@H](C)O)C1	85396713	GWXTUZKBVLBEPF-WTIBDHCWSA-N	143.230	0.742	0	40	ACAB	
C[C@@]1(C(=O)O)CCCC[C@H]1N	90225741	OPHAWIHKXMLLCV-HTRCEHHLSA-N	157.213	0.979	0	40	ACAB	in-vitro
O=C1C[C@@H]2CC[C@@H](C1)N2	100002539	CVDLBKMNONQOHJ-WDSKDSINSA-N	125.171	0.470	0	40	ACAB	
OC[C@@H]1CCCN1C[C@@H]1CCCN1	101648308	WQFNLMMCEOJFQE-UWVGGRQHSA-N	184.283	0.195	0	40	ACAB	in-vitro
O[C@H]1/C=C/CCOCC1	105026767	BOCDWSBKZLNSTQ-RMKMGNDCSA-N	128.171	0.714	0	40	ACAB	
O=C1CN2[C@@H]3C[C@H](O)C[C@H]2C[C@H]1C3	110422426	NEDMCWSHHDYQAJ-SPJNRGJMSA-N	181.235	0.173	0	40	ACAB	
O=C1NC(=O)C2=C3C=CC(=C12)C3	116768190	STMLHNAVHHLFKU-UHFFFAOYSA-N	159.144	0.210	0	40	ACAB	
C[C@H](F)COCCN	211613414	SZSLXVKTILKQIE-YFKPBYRVSA-N	121.155	0.320	0	40	ACAB	
Cn1cc(-c2cc(CN)ccn2)cn1	215687937	KCUURSKSIRVRBH-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
C[C@@H](CN)CO[C@@H]1CCOC1	218825129	AXYBOBUCKDJMRN-JGVFFNPUSA-N	159.229	0.387	0	40	ACAB	
CC(C)NC(=O)[C@@H]1N[C@H]2CC[C@H]1C2	253373824	KFWXPOTZBWSINW-XHNCKOQMSA-N	182.267	0.652	0	40	ACAB	
CCN(C)Cc1cc(N)nn1C	408717274	XWKXNSPHXFMOHW-UHFFFAOYSA-N	168.244	0.454	0	40	ACAB	
C=C[C]1C[C@]1(N)C(=O)OCC	1560406068	JSQPHAREVAWZIQ-MRVPVSSYSA-N	154.189	0.411	0	40	ACAB	
CC(=O)Nc1ncnc2nc[nH]c12	194196	ZURGFCUYILNMNA-UHFFFAOYSA-N	177.167	0.311	0	40	ACAB	biogenic
CS(=O)(=O)c1ccccc1NN	1569016	FTQYIDWPRGDBFN-UHFFFAOYSA-N	186.236	0.376	0	40	ACAB	in-vitro
CC[C@H](CCC(=O)O)C(=O)O	1597047	QHNBKRVBKPWUKG-RXMQYKEDSA-N	160.169	0.962	0	40	ACAB	in-man
Cc1ccc2nnnn2c1	1683867	KYOYCWNJWLSKLY-UHFFFAOYSA-N	134.142	0.433	0	40	ACAB	
CCCOCCCO	1850587	LDMRLRNXHLPZJN-UHFFFAOYSA-N	118.176	0.795	0	40	ACAB	
CN(C)C[C@]12C=C[C@H](C[C@@H](O)C1)O2	3851616	UGZRZIIWQGWGKL-BBBLOLIVSA-N	183.251	0.397	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H](C)CN1	4203177	DIBKCNKVDZNMDH-NKWVEPMBSA-N	157.213	0.548	0	40	ACAB	in-vitro
C[C@H]1CN1C[C@@H](C)O	4722624	CJOCKSGVKIOKFQ-GFCOJPQKSA-N	115.176	0.071	0	40	ACAB	
CCNc1nc2[nH]cnc2c(=O)[nH]1	5114771	LFCHIGIKBKLZIS-UHFFFAOYSA-N	179.183	0.078	0	40	ACAB	
Cc1nn(C)c(=S)n1C	6072185	PUMDJKUSQNDNQI-UHFFFAOYSA-N	143.215	0.797	0	40	ACAB	
CC(C)NC(=O)c1cnsn1	6327659	MJBQKFIYSGBBJK-UHFFFAOYSA-N	171.225	0.676	0	40	ACAB	
C[C@H](F)CN	13546582	FCZZMLAMPPXMOZ-VKHMYHEASA-N	77.102	0.303	0	40	ACAB	
CCCC12CNCC(C)(CNC1)[C@H]2O	13722498	MMZAFWCXLNNEHM-KPPDAEKUSA-N	198.310	0.347	0	40	ACAB	
C[C@H]1C[C@H]2CON=C2CO1	18552219	MLDQZNZAPTVQQU-WDSKDSINSA-N	141.170	0.798	0	40	ACAB	
C1C[C@H]2N[C@@H]1Cc1nnsc12	19014502	JEUXPVGPWHTGGM-CRCLSJGQSA-N	167.237	0.887	0	40	ACAB	
COc1ccc(C[C@@](C)(O)CN)cc1	19684365	RKOKSYFLYXHTKS-LLVKDONJSA-N	195.262	0.947	0	40	ACAB	
N[C@@H]1CCCSC1	34207091	RRYVQPYROGYYSM-RXMQYKEDSA-N	117.217	0.841	0	40	ACAB	in-vitro
CC(=O)NCCCCCCO	39248576	VJPODIJDERZHMG-UHFFFAOYSA-N	159.229	0.675	0	40	ACAB	
CCN1CCC[C@H]1CC(=O)O	39284705	ZYASHUWJTBAWCM-ZETCQYMHSA-N	157.213	0.945	0	40	ACAB	in-vitro
CC(=O)N1CCC[C@@H]1CC(=O)O	44378892	DWADYZCPVLAXOZ-SSDOTTSWSA-N	171.196	0.472	0	40	ACAB	
CCc1nnc2n1NC(=O)CCS2	45920978	UZBFTJLRSTVWOO-UHFFFAOYSA-N	198.251	0.406	0	40	ACAB	
CCN1CC[C@H](N)C[C@@H]1C	49708957	WBNBVPLRUBLMRL-YUMQZZPRSA-N	142.246	0.818	0	40	ACAB	in-vitro
NC(=O)[C@H]1CNc2ccccc2C1	57218471	NYENCZIONJUOSQ-MRVPVSSYSA-N	176.219	0.756	0	40	ACAB	in-vitro
COCCCNCc1cnc(N)nc1	62717404	MLOSCSRLWYQOPV-UHFFFAOYSA-N	196.254	0.185	0	40	ACAB	
CCc1noc(COC2CNC2)n1	62809753	YZFZAOKEXKZKGI-UHFFFAOYSA-N	183.211	0.120	0	40	ACAB	
Cc1cnc(NC2CCNCC2)nc1	63049028	BNFHSUCATHIQKQ-UHFFFAOYSA-N	192.266	0.949	0	40	ACAB	
CCOC(=O)C(=O)c1cc[nH]c1	71496119	BKXSEADUPAQLGY-UHFFFAOYSA-N	167.164	0.761	0	40	ACAB	
CCS[C@@H]1CC[C@@]1(O)CN	72266660	AMCOFKGKJNYZIJ-RNFRBKRXSA-N	161.270	0.592	0	40	ACAB	
O=C1CC[C@@H]([C@H]2CCCCN2)C(=O)N1	82909177	KKIQXXJYJDPRMR-JGVFFNPUSA-N	196.250	0.181	0	40	ACAB	
C[C@]1(CN)CCCC(=O)N1	84324485	ZGJMRBZKTISLBU-SSDOTTSWSA-N	142.202	0.004	0	40	ACAB	
CC[C@@]1(CN)CCCC(=O)N1	84324499	GAZGEXUWJBIQQB-QMMMGPOBSA-N	156.229	0.394	0	40	ACAB	
COC(=O)C[C@H](CN)C(F)(F)F	85113114	JKGVZTYBOLYLMD-SCSAIBSYSA-N	185.145	0.687	0	40	ACAB	
O=C(NC[C@@H]1CO1)C1CCC1	95096978	GCPPVLBBPFGAEG-SSDOTTSWSA-N	155.197	0.302	0	40	ACAB	
COC(=O)[C@@H]1CNCC12CCC2	98113584	KMHQNENKIORXOA-ZETCQYMHSA-N	169.224	0.549	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]2N	101344192	MVDURHAWUZLLLY-FXQIFTODSA-N	198.266	0.953	0	40	ACAB	
Cc1ccc(F)c(NN)n1	104569043	MFIOGUYFUVZPFZ-UHFFFAOYSA-N	141.149	0.815	0	40	ACAB	
C[C@]1(CCN)COCCO1	107116489	OTSAOWYLMREUCJ-ZETCQYMHSA-N	145.202	0.141	0	40	ACAB	
Cc1ncc(C=O)c(N(C)C)n1	107328784	JEOJUOJDIJRPQF-UHFFFAOYSA-N	165.196	0.664	0	40	ACAB	in-vitro
COC(=O)[C@H]1C=CCC[C@@H]1C(=O)O	117879391	OAKAPFPXXUWHMV-BQBZGAKWSA-N	184.191	0.826	0	40	ACAB	
Cc1cc(C(=O)N(C)C)nn1C	138800255	RXZVEBOISZLPKV-UHFFFAOYSA-N	167.212	0.430	0	40	ACAB	
CC(C)[C@@H]1C[C@@H](O)[C@@H](C)N1	217870655	WMPXZLYSZSKPML-GJMOJQLCSA-N	143.230	0.754	0	40	ACAB	
COCCN[C@@H]1CCCC[C@@H]1N	218853626	OPCOFRBPLYYDPR-DTWKUNHWSA-N	172.272	0.492	0	40	ACAB	
CCOC(=O)CC(=O)C[C@H](C)O	238254908	NAIPECNNHCELIY-LURJTMIESA-N	174.196	0.280	0	40	ACAB	
Cc1ccc([C@H]2CN(C)C[C@H]2N)o1	242390316	AKEHHWOHPGUYOD-DTWKUNHWSA-N	180.251	0.944	0	40	ACAB	
CCn1c(C)nc(N)c1C(=O)O	256050446	FAYUWDODFACDMC-UHFFFAOYSA-N	169.184	0.492	0	40	ACAB	
Cc1nc2c(=O)[nH]nc(C)c2s1	123831	GTXGWRSFORCVNW-UHFFFAOYSA-N	181.220	0.996	0	40	ACAB	
CC(C)OC(=O)[C@@H](C)O	391796	KIWATKANDHUUOB-RXMQYKEDSA-N	132.159	0.319	0	40	ACAB	
C1CO[C@H](CNC[C@@H]2CCCO2)C1	1555522	WLEPBZLOVVHVIK-UWVGGRQHSA-N	185.267	0.934	0	40	ACAB	
CCCN[N+](=O)[O-]	1668639	MCROFHCOHPROAE-UHFFFAOYSA-N	104.109	0.178	0	40	ACAB	
Cc1cc(N)ncc1S(=O)(=O)O	1792822	UZHLHBUXKRJWDU-UHFFFAOYSA-N	188.208	0.219	0	40	ACAB	
CC(C)(C)OC(=O)N[C@H]1C[C@H]1CO	2518245	OCKKMJSVLVALMF-BQBZGAKWSA-N	187.239	0.892	0	40	ACAB	
CC1(C)C[C@@](O)(CCO)CCO1	3881337	WSBVMXGHIGCVKT-SECBINFHSA-N	174.240	0.689	0	40	ACAB	biogenic
N=c1[nH]c2ncnc(S)c2[nH]1	8637456	BAJCLRIKDFCTCM-UHFFFAOYSA-N	167.197	0.054	0	40	ACAB	
C[C@@H]1CN[C@@H]2CCC[C@@H]2O1	18504273	XPEYZSODBOTKKV-PRJMDXOYSA-N	141.214	0.916	0	40	ACAB	
O[C@@H]1CCC[C@H]1NC1CC1	19126444	VCEOZDDSFLYFMG-HTQZYQBOSA-N	141.214	0.652	0	40	ACAB	
NOCCN1CCCCC1	19785828	YOUVHXQKCSEVSP-UHFFFAOYSA-N	144.218	0.363	0	40	ACAB	
COC(=O)[C@H](CN)Cc1ccncc1	20579278	IYTJYJGDNLHZGQ-VIFPVBQESA-N	194.234	0.372	0	40	ACAB	
O=c1cc[nH]c2c1CNCC2	24625071	NFECZQYPXCGRHI-UHFFFAOYSA-N	150.181	0.021	0	40	ACAB	
NC[C@@H]1OC(=O)c2ccccc21	26461652	VDJZJIYNDFKSAS-QMMMGPOBSA-N	163.176	0.857	0	40	ACAB	in-vitro
CC[C@@H]1NC(=O)O[C@H]1C	32302121	YBSOFYRXTUQFMN-WHFBIAKZSA-N	129.159	0.893	0	40	ACAB	
OCC1=CCOCC1	34327499	OZSJQHMXPNGGII-UHFFFAOYSA-N	114.144	0.325	0	40	ACAB	
Cc1ccccc1[C@@H](N)CO	36949475	WBOFHSAPFDGCGW-VIFPVBQESA-N	151.209	0.987	0	40	ACAB	in-vitro
C[C@H]1CCC[C@](N)(CO)C1	38124453	YTPOIYYEEUZISJ-JGVFFNPUSA-N	143.230	0.886	0	40	ACAB	
CCOC(=N)CCO	39259474	NDMUXLZJBJGOSS-UHFFFAOYSA-N	117.148	0.383	0	40	ACAB	
C1CO[C@@H](COCC2CNC2)C1	42784297	FWTQTTTURFNXKS-SECBINFHSA-N	171.240	0.401	0	40	ACAB	
Nc1cc(C2CCOCC2)[nH]n1	61672502	AQPGNHFZFXIMJB-UHFFFAOYSA-N	167.212	0.886	0	40	ACAB	in-vitro
C[C@@H](N)[C@H](C)CC(=O)N(C)C	72208155	WHOFVPGJKMHRJV-RNFRBKRXSA-N	158.245	0.448	0	40	ACAB	
CCn1nc(N)cc1C(=O)OC	72209610	HLZPTCYAOAVRLV-UHFFFAOYSA-N	169.184	0.272	0	40	ACAB	
CCCC[C@H]1OC(=O)NC1=O	83406802	ZCXUOKHTQOCCRV-RXMQYKEDSA-N	157.169	0.812	0	40	ACAB	
O=C(O)c1ccn(C2CC2)n1	90412989	JZQMSGVEUQXVNH-UHFFFAOYSA-N	152.153	0.916	0	40	ACAB	
O=C(CC1CC1)N1C[C@@H]2CCNC[C@@H]21	96056679	HXYRMKPWGPWBBA-UWVGGRQHSA-N	194.278	0.607	0	40	ACAB	
CC[C@@H]([C@@H](C)N)S(=O)(=O)CC	96524981	PPKATCJNZIBYPG-RQJHMYQMSA-N	179.285	0.547	0	40	ACAB	
O=C1NN=C2CCC[C@H]12	100127876	UTEFKCWEZRGVOK-BYPYZUCNSA-N	124.143	0.272	0	40	ACAB	
O=c1cnc2ccc(Cl)nc2[nH]1	143837052	BKROTOZNASSZKV-UHFFFAOYSA-N	181.582	0.972	0	40	ACAB	
C[C@@H]1C[C@@](C)(CO)C[C@@H]1O	217889979	KABUWTLLELAVLS-GJMOJQLCSA-N	144.214	0.776	0	40	ACAB	
CCNC(=O)[C@H]1CC2(CCC2)CN1	256052188	MHDRRXZXCQDWPL-MRVPVSSYSA-N	182.267	0.655	0	40	ACAB	
Cc1ccnc(O[C@@H]2COC[C@@H]2N)c1	585653847	AAPUDHNJUCGFRP-DTWKUNHWSA-N	194.234	0.495	0	40	ACAB	
O[C@@H]1CC[C@H]1OCC1CC1	828864962	CHLVYAIZGPMIMK-HTQZYQBOSA-N	142.198	0.936	0	40	ACAB	
O=C(O)C12CC(C3COC3)(C1)C2	1772820941	FEYNTLCBPRNIIQ-UHFFFAOYSA-N	168.192	0.888	0	40	ACAB	
CC(=O)c1cnc2sccn2c1=O	1395757	FDHMMVAJYNHNFR-UHFFFAOYSA-N	194.215	0.959	0	40	ACAB	
O=C1NN2CCN=C2c2ccccc21	1589266	MCGYDKAPRZBLFV-UHFFFAOYSA-N	187.202	0.407	0	40	ACAB	
NC(=O)N1CCC[C@@H]2CCC[C@@H](O)[C@@H]21	1708839	AHNPFTBRIMHNNG-DJLDLDEBSA-N	198.266	0.691	0	40	ACAB	
CC[C@H](C)NCCO	1716707	YTVUVYDVQNALCM-LURJTMIESA-N	117.192	0.367	0	40	ACAB	
CCCNc1nonc1N	2279415	AZCJYTQJDKPDJZ-UHFFFAOYSA-N	142.162	0.474	0	40	ACAB	
COC(CCO)(OC)C(F)(F)F	2568192	HRPKOTYDSMDAJA-UHFFFAOYSA-N	188.145	0.920	0	40	ACAB	
COc1cc(OC)c2c(=O)c(=O)c2c1	3847886	KKRKPAQPVJRGHA-UHFFFAOYSA-N	192.170	0.453	0	40	ACAB	
NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	4321957	LNNRRNLGMOUZCT-WDSKDSINSA-N	171.196	0.363	0	40	ACAB	in-vitro
CC1=NNC(=O)OC1(C)C	4776593	HJDIULWPXGVORL-UHFFFAOYSA-N	142.158	0.881	0	40	ACAB	
O=C(O)CC[C@@H]1NCCCO1	5160985	ZISUKBGPMJZWRO-ZCFIWIBFSA-N	159.185	0.187	0	40	ACAB	
C=C=C[P@@H](=O)O	5377186	GQAWTEDCVKWLJB-UHFFFAOYSA-N	104.045	0.752	0	40	ACAB	
CCOC(=O)[C@@H](C)NC	13309781	KHRLPZJTPHCMSQ-RXMQYKEDSA-N	131.175	0.157	0	40	ACAB	in-vitro
O=C(Nc1ccon1)[C@@H]1CCCO1	16604620	QHGJSPDJRDASBK-LURJTMIESA-N	182.179	0.792	0	40	ACAB	
COCc1nnc(S)n1C	16957707	JZKOYGFGRZXZCO-UHFFFAOYSA-N	159.214	0.250	0	40	ACAB	
C1CNC2NCCCC2C1	19332012	PIHAUZGWAXLKCA-UHFFFAOYSA-N	140.230	0.696	0	40	ACAB	
CC(C)(N)[C@@H](O)c1ccncc1	19684181	WNXSOTGMBABGHC-QMMMGPOBSA-N	166.224	0.852	0	40	ACAB	
CC(C)(C)c1nonc1N	20370982	CLZPCLWZGOCFKE-UHFFFAOYSA-N	141.174	0.949	0	40	ACAB	in-vitro
Oc1cccc2c1C[C@H](O)[C@H](O)C2	32201457	AUKZSCHMOAPNEN-ZJUUUORDSA-N	180.203	0.213	0	40	ACAB	
NC[C@@H]1CC(Cl)=NO1	34239424	SKWXPLMKYIMUQE-VKHMYHEASA-N	134.566	0.286	0	40	ACAB	
CCOC(=O)CCNCC1CC1	34553064	LJZXBBGJVOZLGH-UHFFFAOYSA-N	171.240	0.939	0	40	ACAB	in-vitro
C[C@@H](CN)N1CCOC[C@H]1C	35774476	RYFDZQWYSMSMKS-JGVFFNPUSA-N	158.245	0.054	0	40	ACAB	in-vitro
COc1c(C)n(CCN)ccc1=O	36259256	NKQLQSRKVCCDJK-UHFFFAOYSA-N	182.223	0.124	0	40	ACAB	
O=Cc1cc(O)c(C=O)cc1O	38220408	PIWMYUGNZBJTID-UHFFFAOYSA-N	166.132	0.723	0	40	ACAB	in-vitro
COC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	39087421	GXZWDGVVQCYWMR-JKUQZMGJSA-N	142.154	0.194	0	40	ACAB	
CNCc1ccc(CN)cc1	40409035	CKEVGNUTTFYTTI-UHFFFAOYSA-N	150.225	0.865	0	40	ACAB	
O=C(O)[C@@]1(O)CCc2ccccc2C1	40734169	GHHSTVPLXLITDV-LLVKDONJSA-N	192.214	0.991	0	40	ACAB	in-vitro
c1nc([C@@H]2CCCCN2)n[nH]1	42041029	RONDMOYIJWDSEP-LURJTMIESA-N	152.201	0.619	0	40	ACAB	in-vitro
C[C@@H](N)[C@H](O)C(C)(C)C	43297051	ATYMCZHXTLXHNA-RITPCOANSA-N	131.219	0.741	0	40	ACAB	
CCO[C@@H](C)C(=N)N	43515717	GDWJZZAGFFRAGC-BYPYZUCNSA-N	116.164	0.347	0	40	ACAB	in-vitro
CS(=O)(=O)[C@@H]1CCCNCC1	44682254	SGXTTYVSXPGNRM-SSDOTTSWSA-N	177.269	0.173	0	40	ACAB	in-vitro
CCCCC1=NNC(S)=NN1	49474178	CSNCRXMOIXVCCW-UHFFFAOYSA-N	172.257	0.884	0	40	ACAB	
C[C@]1(C(=O)O)CCCOC1	62234595	GYXCLKMUISFKJR-ZETCQYMHSA-N	144.170	0.888	0	40	ACAB	in-vitro
COC(=O)c1cnc2cc(O)ccn12	66346745	MVRIXIFKJXRMAU-UHFFFAOYSA-N	192.174	0.827	0	40	ACAB	
Cc1ccncc1NC(=O)CN	70959193	MRGMRDIHBZOOQJ-UHFFFAOYSA-N	165.196	0.287	0	40	ACAB	
C[C@@]12CCC(=O)[C@]1(O)CCCC2=O	72099159	CAYWOGVLFCOLCK-VHSXEESVSA-N	182.219	0.840	0	40	ACAB	in-vitro
Cc1cc([C@H](C)N)cnc1N	72222047	OFJYOPZFQVSQTD-LURJTMIESA-N	151.213	0.992	0	40	ACAB	
c1n[nH]c2c1CCCN2	72231483	NTAKFWAOAWPPMJ-UHFFFAOYSA-N	123.159	0.768	0	40	ACAB	
O=C(O)[C@H]1CCCc2ncnn21	82751095	ZTSUEPOETOGLKG-RXMQYKEDSA-N	167.168	0.240	0	40	ACAB	
N[C@]1(CC(=O)O)CCSC1	83269447	QFQRTMYPJYTBKO-LURJTMIESA-N	161.226	0.296	0	40	ACAB	in-vitro
COC1CC(O)C1	85508431	OSYROIVZPXZWOK-UHFFFAOYSA-N	102.133	0.156	0	40	ACAB	
C[C@@H]([C@@H](C)O)N1CCC(CO)CC1	87137328	RUWDWAAZKKWFJH-DTWKUNHWSA-N	187.283	0.460	0	40	ACAB	
O=Cc1ccc(C2OCCO2)cn1	95762298	GDNYXSYBRVRZLB-UHFFFAOYSA-N	179.175	0.940	0	40	ACAB	
Nc1ncc(C(=O)O)cc1C=O	95773398	XYUHIGCGECKWBV-UHFFFAOYSA-N	166.136	0.175	0	40	ACAB	
OCC1COC2(CCC2)OC1	95836317	BDPWRWDZGCZIGW-UHFFFAOYSA-N	158.197	0.522	0	40	ACAB	
Nc1ccc(F)c(C(=O)O)c1N	97447180	OKXSIZSPZPBEDQ-UHFFFAOYSA-N	170.143	0.688	0	40	ACAB	
NC(=O)c1oc2ncccc2c1N	97673586	LVWBABZPEYKTGG-UHFFFAOYSA-N	177.163	0.509	0	40	ACAB	
N=C1CC(=O)N2C=CC=CC2=N1	100232266	IIVPIQHCNMXQFW-UHFFFAOYSA-N	161.164	0.678	0	40	ACAB	
O=C1C[C@@H]2NC(=O)[C@@H]1C=C[C@@H]1C[C@@H]12	101137914	IKDZJTGKNAVWBA-NGJRWZKOSA-N	177.203	0.266	0	40	ACAB	
C[C@@H](N)c1ncccc1N	104668444	JRBZAPCQLIYXQP-RXMQYKEDSA-N	137.186	0.684	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](C)n1ccccc1=O	113544006	ZFNYKFPTYJBSLZ-MRVPVSSYSA-N	195.218	0.972	0	40	ACAB	
O=C1[C@@H]2O[C@@H]2C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	140048942	CDIVHOHRKOWDBQ-AQGYCGNHSA-N	190.198	0.344	0	40	ACAB	
NC(=O)[C@H]1CCCc2cnoc2C1	575423956	HTGPKRFNDQVRKS-LURJTMIESA-N	180.207	0.655	0	40	ACAB	
CC(=O)N(C1CC1)[C@H]1CC[C@@H]1O	585297820	KUPMBCGOZCYMSL-IUCAKERBSA-N	169.224	0.521	0	40	ACAB	
CC(C)OC(=O)N1CCOCC1	1675241	MEDWVADLUJVVPN-UHFFFAOYSA-N	173.212	0.864	0	40	ACAB	in-vitro
OC[C@H]1CN1C1CCCCC1	1676952	QHLFFRWYPHBPAG-YHMJZVADSA-N	155.241	0.996	0	40	ACAB	
CONC(=O)Cc1cccc(OC)c1	1869941	LYJGDAMWOLDEPK-UHFFFAOYSA-N	195.218	0.915	0	40	ACAB	
O=P(O)(O)[C@@H]1CCCC[C@@H]1O	4670451	UYKPJZCJGSRCFI-NTSWFWBYSA-N	180.140	0.468	0	40	ACAB	
O=C1O[C@@](O)(c2ccccc2)C=C1O	5604415	OVLHDKVRFKOHPW-SNVBAGLBSA-N	192.170	0.830	0	40	ACAB	
CCN1CCC[C@H]1C(=O)NC	6666996	QNDRLFKYRMOWNS-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	
NC(=S)Nc1cc[nH]n1	6953622	WNAOBNBWVHDICC-UHFFFAOYSA-N	142.187	0.065	0	40	ACAB	
CC(=O)NCCCN1CCCCC1	10276717	CIDKOBUOHDYTCE-UHFFFAOYSA-N	184.283	0.999	0	40	ACAB	
CC(C)[C@H](NC(=O)C1CC1)C(=O)O	11889774	KDYNQXLLPNDDMH-ZETCQYMHSA-N	185.223	0.622	0	40	ACAB	
N=C1CSC(N)=N1	12359944	ZDDYEEAGRWEWJX-UHFFFAOYSA-N	115.161	0.025	0	40	ACAB	
C[C@@H]1CCCN(C[C@@H](O)CN)C1	13151262	KPCLAQXYYFURIR-BDAKNGLRSA-N	172.272	0.038	0	40	ACAB	
NC(=O)[C@@H]1CCc2ccccc2N1	19408264	OFBPSKIFXNJCAG-VIFPVBQESA-N	176.219	0.899	0	40	ACAB	in-vitro
Cc1cc(C(=O)O)nc(N(C)C)n1	20264890	FQUBTCRHHXVCTJ-UHFFFAOYSA-N	181.195	0.549	0	40	ACAB	in-vitro
N=C(N)CCc1cccnc1	22015055	YVPZIIBZBFAAGC-UHFFFAOYSA-N	149.197	0.950	0	40	ACAB	
Cc1c[nH]cc/c1=N\[N+](=O)[O-]	34518893	PBUJIYKIDOXTJP-UHFFFAOYSA-N	153.141	0.416	0	40	ACAB	
Cc1c[nH]c([C@H]2COCCN2)n1	39132676	FDVULODKUUAYRY-SSDOTTSWSA-N	167.212	0.379	0	40	ACAB	
Cc1ccnc(NC(=O)[C@@H](C)N)c1	42227834	VVZWQOWICAWLLB-SSDOTTSWSA-N	179.223	0.676	0	40	ACAB	
CNCc1ccnc(N(C)C)n1	54791215	VCBYBXAUBOKBSZ-UHFFFAOYSA-N	166.228	0.262	0	40	ACAB	in-vitro
C1CNC[C@]2(C1)CCNC2	59698828	SGLTYXRTDQXURA-QMMMGPOBSA-N	140.230	0.350	0	40	ACAB	in-vitro
CON(C)C(=O)c1ccn(C)n1	66348692	WFPRMBBULIQPAQ-UHFFFAOYSA-N	169.184	0.054	0	40	ACAB	
c1csc([C@H]2CNCCO2)n1	68587078	GBGMYPGSDOAQHU-ZCFIWIBFSA-N	170.237	0.804	0	40	ACAB	in-vitro
Nc1cccc2n[nH]c(C(=O)O)c12	76601832	GWMNYKPYSDQJSH-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
COCCn1cc(C(=O)O)c(C)n1	80044561	JEONNURGHVGPJA-UHFFFAOYSA-N	184.195	0.536	0	40	ACAB	in-vitro
CC[C@](C)(CN)C(=O)O	80772099	OREBQAKMYKXFHS-ZCFIWIBFSA-N	131.175	0.446	0	40	ACAB	in-vitro
CCN(C)C(=O)c1c(N)cnn1C	83745068	TXUCTJMKWVMQTI-UHFFFAOYSA-N	182.227	0.094	0	40	ACAB	
O=C(O)c1c[nH]c(=O)c2ncccc12	85383843	SIDHUTDNQWEIQE-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
Fc1cnc(O[C@@H]2CCNC2)nc1	95072026	RFQJHXYKEGROCP-SSDOTTSWSA-N	183.186	0.356	0	40	ACAB	
NCc1cccc(CCO)c1	95093072	CSSOUAZPKJJPNE-UHFFFAOYSA-N	151.209	0.680	0	40	ACAB	
C[C@H]1CC[C@@]2(C)O[C@H]1O[C@H]2CN	104323411	XRDWVBBKCJMFQU-RBXMUDONSA-N	171.240	0.875	0	40	ACAB	
O[C@@H]1CC[C@@H]2C[C@@H]1CN2	144094965	NVKHMNYOEYNRHY-FSDSQADBSA-N	127.187	0.119	0	40	ACAB	
NC(=O)C1CCN(CC2CC2)CC1	168787994	JIKNRAPZNYUWLB-UHFFFAOYSA-N	182.267	0.594	0	40	ACAB	
CN1CCCCC12CNC2	238336973	RXTWXIFVTJNDSZ-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	
OCC[C@@H](O)c1ccn(CC2CC2)n1	242548089	LCFAIOALELDONH-SNVBAGLBSA-N	196.250	0.709	0	40	ACAB	
Cc1nccn1[C@@H]1CC[C@@H]1O	585298788	HYQUQFJXLFQETH-SFYZADRCSA-N	152.197	0.887	0	40	ACAB	
O=C(Nc1nncs1)[C@H]1CCCO1	483476	HWOVGHHVAUYFGZ-RXMQYKEDSA-N	199.235	0.656	0	40	ACAB	
CC(C)(C)N1CCC(=O)C1=O	1598676	PFJWFXQMXJEMQS-UHFFFAOYSA-N	155.197	0.586	0	40	ACAB	
CCOC(=O)CC[C@@H]1COCCN1	2527113	DCRCNUFQCGVRGV-MRVPVSSYSA-N	187.239	0.318	0	40	ACAB	
N[C@H](CCO)c1cccc(O)c1	2530250	YWBVXJDWRKZBLW-SECBINFHSA-N	167.208	0.774	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CNC[C@@H]1C	4202771	KXYSKSUNLWRSFW-NTSWFWBYSA-N	143.186	0.015	0	40	ACAB	
C/C=C\C(=O)OC[C@H]1CO1	4974328	CXAGJEAEALGNNB-VROIDLATSA-N	142.154	0.505	0	40	ACAB	
Cc1c(CO)[nH]c(=S)[nH]c1=O	16978416	RNUYIILNINUSPP-UHFFFAOYSA-N	172.209	0.233	0	40	ACAB	
c1ccc(C[C@H]2CNCCOC2)nc1	19686866	RMIMCCXJWNEGHK-JTQLQIEISA-N	192.262	0.860	0	40	ACAB	
CN1CCN([C@H]2CCCCNC2)CC1	19947693	JYVKOVOCKMCNCB-NSHDSACASA-N	197.326	0.376	0	40	ACAB	in-vitro
CC(=O)c1cnc(C)n1C	22000957	YGRRBYWUFAARCO-UHFFFAOYSA-N	138.170	0.931	0	40	ACAB	
O=C(O)c1nnc2ccccc2n1	26466472	LTYYZEOFAKPJGC-UHFFFAOYSA-N	175.147	0.723	0	40	ACAB	in-vitro
C[C@@H](C(N)=O)N1CCC[C@@H](C)C1	32023532	PNFJLSHWBWNVQQ-SFYZADRCSA-N	170.256	0.592	0	40	ACAB	
NC(=O)[C@H](N)Cc1ccc(Cl)cc1	34124457	OAEXPYINDLENKI-MRVPVSSYSA-N	198.653	0.695	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](O)CCN1C	34411877	MECORNNOSYQMOX-RNFRBKRXSA-N	129.203	0.461	0	40	ACAB	
COC(=O)C1(N)CCC(OC)CC1	34762835	HBLKZRCYZUZJOQ-UHFFFAOYSA-N	187.239	0.446	0	40	ACAB	
COC(=O)[C@]1(N)CC12CCC2	39135465	FVOGRNQYJSGESU-MRVPVSSYSA-N	155.197	0.431	0	40	ACAB	
CCOC(=O)c1c(N)nn(C)c1C	39375294	LDAZMTVMORAPMJ-UHFFFAOYSA-N	183.211	0.487	0	40	ACAB	
COC(=O)[C@H](N)C(=O)c1ccccc1	39474805	WVRQHSWSAXRQGK-MRVPVSSYSA-N	193.202	0.370	0	40	ACAB	
CC(C)(C)NCc1c[nH]nn1	41050764	VOVRWGSILIBZHP-UHFFFAOYSA-N	154.217	0.693	0	40	ACAB	
CCC[C@@H](C)[C@@H](N)CO	49954477	DNJLOOKMUZMYJY-RQJHMYQMSA-N	131.219	0.742	0	40	ACAB	
OC1CCN(CC2CC2)CC1	50103599	IWYFGTGOZKQLLH-UHFFFAOYSA-N	155.241	0.853	0	40	ACAB	
CC(C)Cc1nnc2n1CCNC2	53709441	YDGYOONMGVOMSY-UHFFFAOYSA-N	180.255	0.580	0	40	ACAB	in-vitro
COCC(=O)NCCCOC(C)C	59241713	DNEMQSUCWVYKLG-UHFFFAOYSA-N	189.255	0.564	0	40	ACAB	
NCc1cccc(OC2COC2)c1	76603061	FXAIYTYQOIQTTL-UHFFFAOYSA-N	179.219	0.923	0	40	ACAB	in-vitro
NCCc1n[nH]c(C2CCOCC2)n1	77296023	OJXCVOMTBMQRIT-UHFFFAOYSA-N	196.254	0.200	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@H]1C(F)F	78210713	KKBIXEUOAPPUHY-RFZPGFLSSA-N	179.166	0.260	0	40	ACAB	
NC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2	85385506	BTLCXFLVMVTXNO-KVQBGUIXSA-N	153.181	0.087	0	40	ACAB	
COC(=O)C1C[C@H]2COC[C@@H](C1)C2=O	85398525	DSUVBQLGYGGODF-IEESLHIDSA-N	198.218	0.401	0	40	ACAB	
NCc1cnc(CC2CC2)nc1	87583759	UOUPCDBTOKODTH-UHFFFAOYSA-N	163.224	0.888	0	40	ACAB	
C[C@H](F)CN1CCC(N)CC1	95642798	RMSWGBVNKLAMJW-ZETCQYMHSA-N	160.236	0.768	0	40	ACAB	
O[C@@H]1CC[C@H]2C[C@@H]21	100470334	DXESCHCZVDAYPL-HCWXCVPCSA-N	98.145	0.777	0	40	ACAB	
O[C@H]1[C@@H]2[C@@H]3C[C@H]4[C@H]2S[C@H]2[C@@H]1[C@@H]3[C@H]42	104276118	MQOQCAIOFDSDDH-YEVOTSQQSA-N	180.272	0.973	0	40	ACAB	
O=C1c2ccccc2C=N[C@H]1O	205996973	CZTZXJIPKHSKCT-VIFPVBQESA-N	161.160	0.620	0	40	ACAB	
C[C@H]1NCCC[C@H]1C(=O)NCC1CC1	252500273	SQSUXZANRVPKRF-PSASIEDQSA-N	196.294	0.901	0	40	ACAB	
N[C](C(=O)O)c1ccsc1	1560408701	WMCDHXTUWVQJPS-UHFFFAOYSA-N	156.186	0.671	0	40	ACAB	
C[C@@H](C(N)=O)C(=O)c1ccccc1	1747093	KILJGOYISSXUOS-SSDOTTSWSA-N	177.203	0.991	0	40	ACAB	
CC(C)(C)OC(=O)N[C@H]1C[C@@H]1CO	2518246	OCKKMJSVLVALMF-RQJHMYQMSA-N	187.239	0.892	0	40	ACAB	
O=CNc1cccc(O)c1	3268035	HTMAQVFRFZZDGO-UHFFFAOYSA-N	137.138	0.961	0	40	ACAB	in-vitro
COCC(=O)Nc1ccccc1N	8703400	PPHADCGGEPSVTM-UHFFFAOYSA-N	180.207	0.854	0	40	ACAB	
CSc1ncc(N)c(=O)[nH]1	17315889	QTTKCUGUBUQSFB-UHFFFAOYSA-N	157.198	0.074	0	40	ACAB	
C[C@H]1C[C@@H](C)C(=O)NC1=O	17380062	ZEXPHTSQVNXUCZ-SYDPRGILSA-N	141.170	0.305	0	40	ACAB	
O=C(O)[C@@H]1N=C2CC=CC[C@H]2N1	19327802	RLSIHMBSDKIABT-VDTYLAMSSA-N	166.180	0.160	0	40	ACAB	
CN(C)C(F)F	19615840	PULPCFLUVFWKAF-UHFFFAOYSA-N	95.092	0.771	0	40	ACAB	
NCc1ccc(N2CCNC2=O)cc1	20213250	KWSZXYDYUDVQJT-UHFFFAOYSA-N	191.234	0.675	0	40	ACAB	in-vitro
c1ncc(C2CNC2)cn1	23894223	LLDMTOBIYCDPNG-UHFFFAOYSA-N	135.170	0.163	0	40	ACAB	
O=C1C[C@@H]([C@H]2CCCC2=O)N1	36404113	UQTMIWRFRMTKNF-RITPCOANSA-N	153.181	0.244	0	40	ACAB	in-vitro
CC(C)N1CCc2[nH]nc(CN)c2C1	49581125	AEWLJMZGWNNASB-UHFFFAOYSA-N	194.282	0.635	0	40	ACAB	in-vitro
CC1CCN(C2CNC2)CC1	54931376	LSIKSBOLKDWDFG-UHFFFAOYSA-N	154.257	0.690	0	40	ACAB	
Fc1cnc(OC[C@@H]2CCCN2)nc1	72203076	YFOLFRJSPFEQOI-QMMMGPOBSA-N	197.213	0.747	0	40	ACAB	
O=C(O)c1nnn2ccccc12	75545594	BVLJZTXTQSMURL-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
CCC(=O)C1COC1	82835576	DPVGBNSTLNNOJG-UHFFFAOYSA-N	114.144	0.612	0	40	ACAB	
c1nc([C@@H]2CCNC2)no1	83267587	DTAFNVJRXJKUTM-RXMQYKEDSA-N	139.158	0.147	0	40	ACAB	
C[C@@H]1CCNCC[S@@]1=O	85343992	QANGRKHESHOTPV-HZGVNTEJSA-N	147.243	0.117	0	40	ACAB	in-vitro
Nc1ccc2nc(N)ncc2c1	95830721	JPQGNMIFCUOXTB-UHFFFAOYSA-N	160.180	0.794	0	40	ACAB	
Cn1c(CO)nc2cc(N)cnc21	97463361	XLDTZYAXUPGUMQ-UHFFFAOYSA-N	178.195	0.043	0	40	ACAB	
CN1CC[C@@H]2CC[C@@H](C1)N2C	104126167	BBPCNOYGLKGKGV-IUCAKERBSA-N	154.257	0.785	0	40	ACAB	
CC(C)Cn1nc2c(c1O)CNCC2	110752007	ZDJPOSUPFQHHGZ-UHFFFAOYSA-N	195.266	0.890	0	40	ACAB	
C[C@H]1CC[C@@H]1C(=O)N1CCCNCC1	252492048	MBKPKFZFDDEVHC-UWVGGRQHSA-N	196.294	0.854	0	40	ACAB	
Clc1ccc(-n2ncnn2)nn1	257197917	NGFOYBIYGLHRSY-UHFFFAOYSA-N	182.574	0.106	0	40	ACAB	
CC1(C)CN(C(=O)c2ncccn2)C1	790232395	WXXSDSILZFVOJL-UHFFFAOYSA-N	191.234	0.959	0	40	ACAB	
Cc1cnc(N(C)[C@@H]2CC[C@H]2O)nc1	1776007949	OGTCOUILSGFRAS-RKDXNWHRSA-N	193.250	0.745	0	40	ACAB	
CCN(CC)C(=O)N1CCOCC1	30261	RUDGTMWJRXYNPR-UHFFFAOYSA-N	186.255	0.780	0	40	ACAB	
CC[C@@H]1C[C@H](C(=O)O)CC(=O)N1	1592535	WDCNXODZAAVYAP-NTSWFWBYSA-N	171.196	0.376	0	40	ACAB	in-vitro
CC(C)OC(=O)NCCO	1675243	KPWMXNWYTJLSTC-UHFFFAOYSA-N	147.174	0.113	0	40	ACAB	
C[C@@H](O)[C@H](C(=O)O)N1CCCCC1	1690368	KMPRGPQPBOQTKH-HTQZYQBOSA-N	187.239	0.306	0	40	ACAB	
Cc1cs[n+](C)c1	1703417	KNPZCDGIGSQTHV-UHFFFAOYSA-N	114.193	0.881	0	40	ACAB	
CSCSC[C@@H](N)CO	1706676	UNCTWCSOFDCGIW-YFKPBYRVSA-N	167.299	0.360	0	40	ACAB	
CCOC(=O)CSCC(C)=O	2169071	JFBLCFNTJOTSJH-UHFFFAOYSA-N	176.237	0.872	0	40	ACAB	in-vitro
OCc1nc2cc(O)ccc2[nH]1	4243603	ABYKTANNAJZKCP-UHFFFAOYSA-N	164.164	0.761	0	40	ACAB	
COc1cccc(CNC(=N)N)c1	4298900	VTNFFQZOYSMLIY-UHFFFAOYSA-N	179.223	0.678	0	40	ACAB	in-vitro
C=CC(=O)O[C@@H]1CCCO1	4794595	FEUIEHHLVZUGPB-SSDOTTSWSA-N	142.154	0.852	0	40	ACAB	
Cc1cc(NC(N)=O)no1	12926585	FEYONUMNFRWCGO-UHFFFAOYSA-N	141.130	0.474	0	40	ACAB	
O=CNc1cccnc1C1OCCO1	15858184	SIANTIYTOQJCIK-UHFFFAOYSA-N	194.190	0.695	0	40	ACAB	
CC[C@H](C)[C@H](N)C(=O)NC	19439070	PCWZFJQSFIEREL-WDSKDSINSA-N	144.218	0.106	0	40	ACAB	in-vitro
C[n+]1ccn(C(=O)N2CCCCC2)c1	20283509	CXWXUODVWFHYTJ-UHFFFAOYSA-N	194.258	0.767	0	40	ACAB	
CC(C)C[C@@H](O)CCO	34189363	CXIXEMXKCTZXTQ-ZETCQYMHSA-N	132.203	0.776	0	40	ACAB	
CNCCC(C)=O	34493952	MKBRAZBSNHKNFV-UHFFFAOYSA-N	101.149	0.185	0	40	ACAB	in-vitro
CC(=O)N[C@@H](C)C1CCNCC1	35689546	BPRBTTFXQRPWER-ZETCQYMHSA-N	170.256	0.511	0	40	ACAB	in-vitro
CC[C@H](C)N1CC[C@H](N)C1	36091774	UYZDDPIZRFTWMM-YUMQZZPRSA-N	142.246	0.818	0	40	ACAB	
Cc1cc(O)cc(N)n1	39410240	CGQOFJKJTMICBC-UHFFFAOYSA-N	124.143	0.678	0	40	ACAB	
CCC(N)(CC)c1nn[nH]n1	40397274	XXOGQGNIIXHJTD-UHFFFAOYSA-N	155.205	0.174	0	40	ACAB	in-vitro
O=C(OCc1ccccc1)[C@H]1CN1	44563803	DYTLUPYGICQKHJ-SECBINFHSA-N	177.203	0.702	0	40	ACAB	
Clc1cc(O[C@@H]2CCNC2)ncn1	48895443	KBDDSMDOLYHWHD-ZCFIWIBFSA-N	199.641	0.871	0	40	ACAB	in-vitro
CN[C@@H]1CCN(C)[C@@H](C)C1	49694175	AHEMOUYHIVTHGC-JGVFFNPUSA-N	142.246	0.689	0	40	ACAB	in-vitro
CCCNC(=O)C1=NN(C)C(=O)CC1	58439182	XSGXXJKEDJVCIP-UHFFFAOYSA-N	197.238	0.121	0	40	ACAB	
CC(C)N1[C@H](C)C[C@@H](O)N1C=O	59366409	IPOGODLIZKKCOM-HTQZYQBOSA-N	172.228	0.181	0	40	ACAB	
COC[C@@H](C)NC(=O)c1cccn1C	65564693	FDXCHKYGLPYWFF-MRVPVSSYSA-N	196.250	0.790	0	40	ACAB	
Nc1cc(C(=O)O)n(CC(F)F)n1	72209687	BDTNVPMNJDCHST-UHFFFAOYSA-N	191.137	0.429	0	40	ACAB	
CCC(=O)N1CC[C@H](N)[C@@H](C)C1	74942754	FTXFVAJXLNRRQU-YUMQZZPRSA-N	170.256	0.592	0	40	ACAB	in-vitro
CS(=O)(=O)c1ccccc1NC=O	84889079	ATBBPMQRMPRHJJ-UHFFFAOYSA-N	199.231	0.658	0	40	ACAB	
C[C@H](OCCN)C1CC1	85393878	PZTJRLWYRJHCGK-LURJTMIESA-N	129.203	0.760	0	40	ACAB	
F[C@H]1C[C@@H]2C[C@H]1CN2	91305920	OAJNJXJCKQKODM-ZLUOBGJFSA-N	115.151	0.706	0	40	ACAB	
Oc1cc(O)cc(N2CCOCC2)c1	94993471	YFFICENSWTUOCJ-UHFFFAOYSA-N	195.218	0.934	0	40	ACAB	
COc1ccnc(O[C@@H]2CCNC2)c1	95483689	XYZKPGZBZYSBAB-SECBINFHSA-N	194.234	0.831	0	40	ACAB	
O=Cc1cc(O)cc(C(=O)O)c1	95762069	YBIDDVOKTAHFOE-UHFFFAOYSA-N	166.132	0.903	0	40	ACAB	
CC[C@@H](C)[C@H](NC)C(=O)OC	96299018	LAWYTLVUHMZCFE-RQJHMYQMSA-N	159.229	0.794	0	40	ACAB	
CO[C@H]1[C@H](N)C12CCCC2	96509592	SQROBBBSWMJFNA-BQBZGAKWSA-N	141.214	0.903	0	40	ACAB	
CO[C@H]1[C@@H](N)C12CCCC2	96509594	SQROBBBSWMJFNA-RQJHMYQMSA-N	141.214	0.903	0	40	ACAB	
NC[C@]12CC[C@@H](CC(=O)C1)O2	100351563	FJYINJAFKNSPJK-YUMQZZPRSA-N	155.197	0.226	0	40	ACAB	
C1=CCN([C@H]2CCNC2)C1	100643904	FYCKEVJFNSIBQD-QMMMGPOBSA-N	138.214	0.220	0	40	ACAB	in-vitro
O=C1[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@@H]2[C@@H]35)[C@@H]14	104952481	QRAUHJYDFILDKP-LMHRDJMSSA-N	186.210	0.678	0	40	ACAB	
C[C@H](CN)c1cccc(O)n1	107325655	SUPRLDIMMNWODC-ZCFIWIBFSA-N	152.197	0.849	0	40	ACAB	
C[C@H](O)CN1CCC[C@@H](C(=O)O)C1	225098138	NNYOABTZLCYYDN-JGVFFNPUSA-N	187.239	0.164	0	40	ACAB	
NC(=O)c1cncnc1C(F)(F)F	1857775531	PEELANQFQNBMKM-UHFFFAOYSA-N	191.112	0.594	0	40	ACAB	
CCN1C(=O)CC(=O)N(CC)C1=O	2574922	XUCMDLYIYOXEBF-UHFFFAOYSA-N	184.195	0.207	0	40	ACAB	
Cc1ccc([C@]2(C)NC(=O)NC2=O)o1	3185105	COLZUIHDBJGTIP-VIFPVBQESA-N	194.190	0.643	0	40	ACAB	in-vitro
CN1C(=O)S/C(=C/C(=O)O)C1=O	5792782	NMGOCGVPTUYRJF-NSCUHMNNSA-N	187.176	0.280	0	40	ACAB	
Cc1cc(O)n2c(C)nnc2n1	8772757	IXORZRDOCURLJZ-UHFFFAOYSA-N	164.168	0.447	0	40	ACAB	
CC(C)(O)c1cc(C(N)=O)no1	12401168	AIGUTDHDLJROSZ-UHFFFAOYSA-N	170.168	0.001	0	40	ACAB	
C[C@H]1CC=CC(=O)N1	16990416	PKDBCYDTRARLME-YFKPBYRVSA-N	111.144	0.451	0	40	ACAB	
C[C@@H]1CN(C[C@H]2CCCN2)C[C@@H](C)O1	20071732	PJIJYQDLQDIDLD-GMTAPVOTSA-N	198.310	0.848	0	40	ACAB	in-vitro
C[C@@H](N)CN(C)CCc1ccccn1	20074316	YKRCFZXOFYMEIT-SNVBAGLBSA-N	193.294	0.903	0	40	ACAB	
CN1CCCC[C@@H](C(=O)O)C1	20441753	VSGJMHVCXDXAEB-SSDOTTSWSA-N	157.213	0.803	0	40	ACAB	
C1CN[C@H]2CCOC[C@@H]2C1	24181078	OPSDHEWDTCRNPP-YUMQZZPRSA-N	141.214	0.775	0	40	ACAB	in-vitro
O=[S@](O)CCCC[S@](=O)O	31629225	VNIUTNOHPGOBML-UHFFFAOYSA-N	186.254	0.210	0	40	ACAB	
OCCCc1ncc(S)cn1	36644184	SESYPNXYVGRZAF-UHFFFAOYSA-N	170.237	0.690	0	40	ACAB	
O=C(O)c1noc(=O)c2ccccc12	37638571	XQLIAPOLQVIRIN-UHFFFAOYSA-N	191.142	0.886	0	40	ACAB	
CO[C@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@@H]12	40434451	RNHBZJGMAYMLBE-XUTVFYLZSA-N	188.223	0.898	0	40	ACAB	
N[C@H]1CCCN(CC(F)F)C1	41030066	KSQSIVCPTDXLEO-LURJTMIESA-N	164.199	0.675	0	40	ACAB	
C1CO[C@H](COCC2CNC2)C1	42784298	FWTQTTTURFNXKS-VIFPVBQESA-N	171.240	0.401	0	40	ACAB	
CC(C)OCCN1CCC(O)CC1	48695170	ZXOJWVUCNGXOLV-UHFFFAOYSA-N	187.283	0.868	0	40	ACAB	in-vitro
Cc1cc(C)nc(N[C@H]2CCNC2)n1	52093777	BLOSSWCGSUAACG-VIFPVBQESA-N	192.266	0.867	0	40	ACAB	
CN(C)[C@@H](C(N)=O)c1ccccc1	58491944	ZKOHREWPLJVEKY-SECBINFHSA-N	178.235	0.775	0	40	ACAB	
Nc1ccc([C@@H]2CNCCO2)cc1	59704801	GXWFKPDLDBPQEW-JTQLQIEISA-N	178.235	0.930	0	40	ACAB	
Nc1cc([C@@H]2CCCOC2)n[nH]1	62236275	SLCSDILULONCNR-ZCFIWIBFSA-N	167.212	0.886	0	40	ACAB	
Cn1cc(C=O)c(-c2cnccn2)n1	70024722	HAOXWSUMGXZUOC-UHFFFAOYSA-N	188.190	0.690	0	40	ACAB	
NCc1c2c(c[nH]c1=O)CCC2	72226576	KAECTCQIWFTONB-UHFFFAOYSA-N	164.208	0.322	0	40	ACAB	
CC(C)N(C)C[C@@H]1CCCN1CCN	79418982	RGDBILJZNMGWBA-NSHDSACASA-N	199.342	0.750	0	40	ACAB	
CCCS(=O)(=O)[C@H]1CCC[C@@H]1N	81941498	OTIQPHYIQNRPQC-YUMQZZPRSA-N	191.296	0.691	0	40	ACAB	
CN(C)C(=O)N(C)[C@H]1CCCNC1	82348390	JYNXBQMGAYVTPC-QMMMGPOBSA-N	185.271	0.352	0	40	ACAB	
O=C(O)c1cc2ccncc2c(=O)[nH]1	84312955	NDQCQABLMKKNAK-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
CN1CCCC[C@H]1CNCCO	91364071	RGFBEPPNBSGCST-VIFPVBQESA-N	172.272	0.053	0	40	ACAB	
Cc1nn(CCF)cc1C=O	95093827	KGIKDQYRTJFDFX-UHFFFAOYSA-N	156.160	0.974	0	40	ACAB	
OC1C[C@@H]2CC[C@@H](C1)O2	101044499	CSGTZGMKSPXFEQ-BQBZGAKWSA-N	128.171	0.689	0	40	ACAB	
N[C@@H]1COC[C@@H]1Oc1ccc(F)cc1	218680704	GZFLQWFPXRXPTE-ZJUUUORDSA-N	197.209	0.931	0	40	ACAB	
CO[C@@H]1CC[C@H]1CO	219578124	JHHDZOQQIUJIBP-NTSWFWBYSA-N	116.160	0.404	0	40	ACAB	
O=C(O)[C@H]1CNCC12CC2	229697500	TWXWMEGIVQLEOG-RXMQYKEDSA-N	141.170	0.071	0	40	ACAB	
CN1CCN(C(=O)c2ccco2)CC1	207271	CIFGWTBVHGSNMD-UHFFFAOYSA-N	194.234	0.667	0	40	ACAB	
Cc1nn(N)c(=O)c2ccccc12	335293	ZNWHSIDSAQJBFH-UHFFFAOYSA-N	175.191	0.419	0	40	ACAB	
C[C@@H](O)[C@H]1CCCCN1	1580299	GSPAVZIEDMALNO-RNFRBKRXSA-N	129.203	0.509	0	40	ACAB	in-vitro
CC[C@@H](N)[C@@H](C)O	1759058	BKFGLDUWYUYHRF-RFZPGFLSSA-N	103.165	0.105	0	40	ACAB	
CC1(C)SC(=S)N(N)[C@@H]1NO	4087864	OSWVJAFJRNETBW-VKHMYHEASA-N	193.297	0.277	0	40	ACAB	
Nc1ccc2c(c1)C[C@H](N)C2	4202843	FZOKDSSCQAFGDX-SECBINFHSA-N	148.209	0.695	0	40	ACAB	
C[C@@]12C[C@H]3C[C@@H]1[C@H](C(=O)O2)[C@@H]3C(=O)O	5048626	QVHHCDSVUXLADY-RFYOXGOASA-N	196.202	0.659	0	40	ACAB	
OC[C@@H]1CC=CC[C@H]1CO	5492654	FQCJBRVTYJVAEF-YUMQZZPRSA-N	142.198	0.553	0	40	ACAB	
C[C@@H](CO)NC1CCCC1	5762967	CHJDDDIKQFVCKB-ZETCQYMHSA-N	143.230	0.899	0	40	ACAB	in-vitro
Cc1cccc(CNC(=O)[C@H](C)N)c1	11957403	SMKSXFDBNZKYMV-VIFPVBQESA-N	192.262	0.958	0	40	ACAB	
C[C@@H](O)Cn1ccnc1	12401841	WCDFMPVITAWTGR-ZCFIWIBFSA-N	126.159	0.264	0	40	ACAB	
CC(C)(C)NCCC(=O)O	12505463	GDMFYPNVLLFABQ-UHFFFAOYSA-N	145.202	0.849	0	40	ACAB	in-vitro
C[C@@H](N)C(=O)NCc1ccccn1	19471846	IKOUXGMVYDTHPG-SSDOTTSWSA-N	179.223	0.045	0	40	ACAB	
Nc1ccccc1N1CCOCC1=O	20398312	AKPYISYUMOZZAJ-UHFFFAOYSA-N	192.218	0.632	0	40	ACAB	
CC(=O)NC(=S)Nc1cccnc1	21596526	FGZMHYWBXTWEGE-UHFFFAOYSA-N	195.247	0.915	0	40	ACAB	
O=C(O)CCNCc1ccncc1	21951383	QOJIAZGPGSUWMD-UHFFFAOYSA-N	180.207	0.646	0	40	ACAB	in-vitro
COc1nc[nH]c(=S)c1N	22521327	LLRQWXPFNCLUFH-UHFFFAOYSA-N	157.198	0.730	0	40	ACAB	in-vitro
COC(=O)C1=COCCC1	34075461	SAZSEFKEENKBKK-UHFFFAOYSA-N	142.154	0.854	0	40	ACAB	
C=CC(=O)NC[C@H]1CCCO1	34531178	KPEKHIHQXHOSRM-SSDOTTSWSA-N	155.197	0.468	0	40	ACAB	
COc1ccc(C(=O)CN)cc1F	36156423	HXEVODRVIKMIQX-UHFFFAOYSA-N	183.182	0.976	0	40	ACAB	
c1ccc(N2CC[C@H]3CNC[C@H]32)nc1	36268613	CXKSXCZDVRUQDW-VHSXEESVSA-N	189.262	0.880	0	40	ACAB	
CC(=O)Nc1cnc(O)c(C(=O)O)c1	39084291	LCOZTTRDDFOZOW-UHFFFAOYSA-N	196.162	0.444	0	40	ACAB	
NCc1noc(CC(F)(F)F)n1	41052035	WCVRGURSGXXFRL-UHFFFAOYSA-N	181.117	0.633	0	40	ACAB	in-vitro
CC(=O)N1CCN(CC2CC2)CC1	41202155	MLGXIAYMKYYJTL-UHFFFAOYSA-N	182.267	0.561	0	40	ACAB	
CC[C@@H](C(C)C)S(N)(=O)=O	50350697	QNTORGLIMFIRJA-LURJTMIESA-N	165.258	0.710	0	40	ACAB	in-vitro
CCCCCNC(=N)N	52019439	AIDRMPVULZWTPA-UHFFFAOYSA-N	129.207	0.660	0	40	ACAB	
NC[C@H](CO)CC1CCOCC1	52175628	NCSSBBDDRXAFRC-SECBINFHSA-N	173.256	0.370	0	40	ACAB	in-vitro
C[C@H](O)c1cn[nH]c1	54741677	GGPILYBGTQJNOK-BYPYZUCNSA-N	112.132	0.463	0	40	ACAB	
Cc1cc(N)nnc1C	54931020	FWUNCMRZTFCAAD-UHFFFAOYSA-N	123.159	0.676	0	40	ACAB	in-vitro
NC[C@H](CC(N)=O)c1ccco1	62702201	MGSFBCGLFBUSBC-LURJTMIESA-N	168.196	0.197	0	40	ACAB	
Cc1cn[nH]c1[C@@]1(C)CN(C)CCO1	72187725	JHDITQVUUPVUMN-SNVBAGLBSA-N	195.266	0.895	0	40	ACAB	
C[C@H](CC(=O)N(C)C)[C@@H]1CCCN1	72208197	HTTJYNJAVWVPCE-BDAKNGLRSA-N	184.283	0.853	0	40	ACAB	
CC(C)[C@H]([C@H](CN)CO)N(C)C	72210612	MITVHFUHLODTFG-RKDXNWHRSA-N	174.288	0.140	0	40	ACAB	
O=S1(=O)CCc2c[nH]cc21	84324752	YYCWRYXILPVVRC-UHFFFAOYSA-N	157.194	0.345	0	40	ACAB	in-vitro
O=C(O)C1(CCO)CC1	86350411	GDKIKUWNCYMSLZ-UHFFFAOYSA-N	130.143	0.234	0	40	ACAB	in-vitro
Fc1ccc(N2CCNCC2)cn1	96314439	QIYKCTPMBPDDIK-UHFFFAOYSA-N	181.214	0.630	0	40	ACAB	
COC(=O)[C@@H](C)N1CCSCC1	96319909	YUXNSHLRTABVBP-SSDOTTSWSA-N	189.280	0.597	0	40	ACAB	in-vitro
C[C@@H](O[C@@H]1CCCNC1)C(=O)O	96529894	NPJQWJDCQRKUMQ-RNFRBKRXSA-N	173.212	0.228	0	40	ACAB	
Cn1cnnc1CC1CC(N)C1	575586823	CMUZLEAEDMWQQR-UHFFFAOYSA-N	166.228	0.095	0	40	ACAB	
CNC(=O)c1cn(C2CCCC2)nn1	1889070293	QALPSKPUPUQXFP-UHFFFAOYSA-N	194.238	0.753	0	40	ACAB	
Cn1ncc2ccccc2c1=O	144108	ZXMPSTMIJQZYLV-UHFFFAOYSA-N	160.176	0.934	0	40	ACAB	
CCCCCCN(CCO)CCO	1604113	GIACMWUKBLHAAG-UHFFFAOYSA-N	189.299	0.853	0	40	ACAB	
C/C=C/CNCC(=O)O	2391049	LKQSFPOXQAQZJB-NSCUHMNNSA-N	129.159	0.237	0	40	ACAB	
CC(O)(CF)CF	2540271	IPZWMUKQYSFOOD-UHFFFAOYSA-N	110.103	0.676	0	40	ACAB	in-vitro
O=C1CC[C@]2(C(=O)O)SCCN12	2619076	KUQNZOVOMLCCNA-SSDOTTSWSA-N	187.220	0.137	0	40	ACAB	in-vitro
N[C@]1(C(=O)O)CCOc2ccccc21	3677089	FZXIFTMHVUISOO-SNVBAGLBSA-N	193.202	0.708	0	40	ACAB	biogenic,in-vitro
Cc1[nH]nc2c1NC(=O)OC2	5462676	JZYASKOXLQJPHW-UHFFFAOYSA-N	153.141	0.780	0	40	ACAB	
Cc1nc2[nH]c(C)nc2c(=O)[nH]1	8581288	BXUQSUDRIOVPQD-UHFFFAOYSA-N	164.168	0.263	0	40	ACAB	
CC(C)CNC(=O)[C@H](C)N	11957325	DOHLDWQZEPRKEW-LURJTMIESA-N	144.218	0.106	0	40	ACAB	
CCNC(=O)CC1CCNCC1	19513315	JIDSUIYVFXYIQW-UHFFFAOYSA-N	170.256	0.512	0	40	ACAB	
NCC[C@H](O)c1ccco1	19674832	FTQWHMJXTUBPPJ-LURJTMIESA-N	141.170	0.662	0	40	ACAB	
NC(=O)[C@@H]1CC[C@@H]2NCCC[C@@H]2C1	22213933	SUWKBFYOTJPEHX-HLTSFMKQSA-N	182.267	0.640	0	40	ACAB	
CCc1cc(CO)nn1C	26545300	VUXBCYRZWBSZND-UHFFFAOYSA-N	140.186	0.475	0	40	ACAB	
CCN1CCN([C@@H]2CCCNC2)CC1	37246761	CSQNUFKQHGUIGA-LLVKDONJSA-N	197.326	0.376	0	40	ACAB	
CN(CCO)c1ccnc(C(=O)O)c1	37899645	RDSLXMMZJPVPEC-UHFFFAOYSA-N	196.206	0.208	0	40	ACAB	in-vitro
COc1cncc(OC)c1C(=O)O	39090144	VRRGGVMATLIEJD-UHFFFAOYSA-N	183.163	0.797	0	40	ACAB	
COC(=O)c1c(N)cccc1C(=O)O	44185387	OXEFRXZEODMOEO-UHFFFAOYSA-N	195.174	0.754	0	40	ACAB	in-vitro
O=C1N[C@@H]2[C@H]3CC[C@@H]3C[C@@H]12	45069969	LNAQANQCWJQPIO-XZBKPIIZSA-N	137.182	0.531	0	40	ACAB	
Cc1nc(CNC2CC2)no1	48348218	ZVZNEZOYRMEAIL-UHFFFAOYSA-N	153.185	0.630	0	40	ACAB	
CNCCCNCc1cccnc1	57362427	WVJCWYJCNRALHO-UHFFFAOYSA-N	179.267	0.781	0	40	ACAB	
C[C@@H](O)C[C@@H](C)CN	68577332	BSJILSAQCDSDCN-PHDIDXHHSA-N	117.192	0.352	0	40	ACAB	in-vitro
COC(=O)C[C@@H]1CSCCN1	68577349	WSNTWKJQAMVODS-ZCFIWIBFSA-N	175.253	0.255	0	40	ACAB	
O=C(O)[C@H]1CNC[C@H]1c1ccco1	70184870	KMTSLALPZKTAJM-RQJHMYQMSA-N	181.191	0.667	0	40	ACAB	
COc1ncc(NC(=O)C2CC2)cn1	75172098	ZZMYBEVAQKGVKD-UHFFFAOYSA-N	193.206	0.834	0	40	ACAB	
N[C@@H]1C[C@]12CCOC2	76570247	FLOYYDIKPNIDQQ-RITPCOANSA-N	113.160	0.124	0	40	ACAB	
N[C@@H]1CCC(=O)N[C@H]1C1CC1	76590224	UONMIDTZTLDYFU-SVRRBLITSA-N	154.213	0.002	0	40	ACAB	in-vitro
COCc1nnc([C@H]2CCCN2)o1	77010955	APMOXKQVEUDTJH-ZCFIWIBFSA-N	183.211	0.641	0	40	ACAB	
CC[C@@H](N)[C@@H]1CCCO1	83255454	BHONVBPCNYEAAB-RQJHMYQMSA-N	129.203	0.903	0	40	ACAB	in-vitro
CC(C)[C@@H](O)[C@]1(CN)C[C@@H]1C	96527096	AERBHUPKYOWSLY-YIZRAAEISA-N	157.257	0.988	0	40	ACAB	
NC[C@H]1C[C@H]2CC[C@H]1O2	100026064	HOGOLKHCHFSFKN-FSDSQADBSA-N	127.187	0.513	0	40	ACAB	
Oc1c2c(nn3cnnc13)CCCC2	100213759	YVQVQUDODUGPBS-UHFFFAOYSA-N	190.206	0.709	0	40	ACAB	
N[C@H](CC1CCC(O)CC1)C(=O)O	103015671	HUGAWXCWXHSPBW-KAVNDROISA-N	187.239	0.340	0	40	ACAB	
COC(=O)c1cncc(N)c1N	107330161	UIEBQMMPGYLOJU-UHFFFAOYSA-N	167.168	0.033	0	40	ACAB	
CCN(CC)C(=O)N/C=C/C(=O)O	222698382	WGDSTCBPZGQQQN-AATRIKPKSA-N	186.211	0.636	0	40	ACAB	
Nc1c(C=O)cnn1CC1CC1	252508678	XQRYAXPVPJLIEN-UHFFFAOYSA-N	165.196	0.688	0	40	ACAB	
COC(=O)C[C@@H](O)C(F)F	256054394	WCFCKUSHSHZGSP-GSVOUGTGSA-N	154.112	0.176	0	40	ACAB	
COC(=O)c1nccc2c1cnn2C	259871754	UJGXRUTZDMXMRU-UHFFFAOYSA-N	191.190	0.755	0	40	ACAB	
COc1ccc([C@@H]2CNC[C@H]2O)cc1	261507563	JWGOKIJCZGWNJW-WDEREUQCSA-N	193.246	0.743	0	40	ACAB	
N[C@@H]1[C@H]2CC(F)(F)C[C@H]21	307267670	DWARKUKQBSIXRI-SCDXWVJYSA-N	133.141	0.989	0	40	ACAB	
O=C1CCN[C@H]2CCC[C@H]12	1235048	ARUFORLDGOXCSV-BQBZGAKWSA-N	139.198	0.718	0	40	ACAB	in-vitro
CC[C@H](N)[C@H](C)O	1759060	BKFGLDUWYUYHRF-WHFBIAKZSA-N	103.165	0.105	0	40	ACAB	
CC(C)NC(=N)NC(C)C	2535789	MTZUNDSWFIDAOO-UHFFFAOYSA-N	143.234	0.917	0	40	ACAB	
O=C(O)C[C@@H]1CCC(=O)O1	3649507	BWEICTHJUIJQPH-BYPYZUCNSA-N	144.126	0.167	0	40	ACAB	endogenous,in-man
CS(=O)(=O)Oc1ccccn1	6500251	CTQCXFVXBNJCTE-UHFFFAOYSA-N	173.193	0.420	0	40	ACAB	
OCCN1C[C@H]2CC[C@@H]1C2	15635407	MZMQCWWTXDQALT-JGVFFNPUSA-N	141.214	0.463	0	40	ACAB	
C[C@@H](Cc1ccc2c(c1)OCO2)NN	19167165	ZTBPMPNPJPKIHB-ZETCQYMHSA-N	194.234	0.810	0	40	ACAB	
Cn1nc([C@@H]2CCNC2)cc1CCO	19686671	FRJNFVPCWHAKSX-MRVPVSSYSA-N	195.266	0.032	0	40	ACAB	
N=C(N)Nc1ccc(CN)cc1	20216995	MOKSHZWZRKXXAO-UHFFFAOYSA-N	164.212	0.451	0	40	ACAB	
Nc1ccc(C2=NCCCN2)cn1	25723942	MQUKWIXXEYVBMH-UHFFFAOYSA-N	176.223	0.404	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C(=O)C[C@@H]2CC[C@H]1N2C	26894810	WXEMSGQRTGSYOG-OOZYFLPDSA-N	197.234	0.211	0	40	ACAB	
COC(=O)[C@H](N)CSCSC	31947828	STLCDFOOYSQECA-RXMQYKEDSA-N	195.309	0.540	0	40	ACAB	
O=C1C=CCCCN1	32226599	DGDYEWHHLLKNRD-UHFFFAOYSA-N	111.144	0.453	0	40	ACAB	in-vitro
CCn1c(=O)cc(Cl)[nH]c1=O	32299825	CDQGLIMPENHTQH-UHFFFAOYSA-N	174.587	0.210	0	40	ACAB	in-vitro
COC(=O)C1CC(C(=O)OC)C1	34226799	NHPHHNLWGXBMKP-UHFFFAOYSA-N	172.180	0.359	0	40	ACAB	
CC(C)[C@]1(C)CC(=O)NC1=O	34958943	CPSVAKDWPALSSR-QMMMGPOBSA-N	155.197	0.695	0	40	ACAB	in-vitro
CN1CCN([C@@H]2CCCC[C@H]2O)CC1	37490557	XNPIZFXPYIILPL-GHMZBOCLSA-N	198.310	0.537	0	40	ACAB	
CC(=O)NC12CCN(CC1)CC2	38886837	QBBCDCAKMDTCPG-UHFFFAOYSA-N	168.240	0.361	0	40	ACAB	
COC(=O)[C@@H]1C=C[C@@H](N)C1	39334145	ANVYHALMQXHQSG-PHDIDXHHSA-N	141.170	0.063	0	40	ACAB	
CN1CCCC[C@@H]1CNCC(=O)O	44562592	VEKMGTNBUSSQAD-MRVPVSSYSA-N	186.255	0.145	0	40	ACAB	
O=C(O)c1c[nH]c2c(O)ccnc12	44713000	HOWGSNWBZFOVAM-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	
COc1cc(N)c(OC)c(C(=O)O)c1	57340023	SLVVIHXTHCIKKG-UHFFFAOYSA-N	197.190	0.984	0	40	ACAB	
NC(=O)c1ccc(-n2cccn2)nc1	70162572	HNKLBFNOCAQMDR-UHFFFAOYSA-N	188.190	0.366	0	40	ACAB	
COc1cccc([C@H](N)CO)n1	75085399	SSDSJKZZMWPWHQ-ZCFIWIBFSA-N	168.196	0.082	0	40	ACAB	
Cc1nccc(C(=O)O)c1O	75539875	ANLRILLDNGTYDP-UHFFFAOYSA-N	153.137	0.794	0	40	ACAB	
Cn1cccc1C(=N)N	77260029	ZFQYRAGTMAIVON-UHFFFAOYSA-N	123.159	0.309	0	40	ACAB	
CC[C@@](C)(CN)C(=O)O	80772097	OREBQAKMYKXFHS-LURJTMIESA-N	131.175	0.446	0	40	ACAB	in-vitro
Cc1cc([C@H](O)CN)c(C)o1	82406721	DIEUIMWLOUQEPF-MRVPVSSYSA-N	155.197	0.889	0	40	ACAB	
OC[C@@H]1[C@H]2CC[C@H](C2)[C@H]1CO	83351206	YSVZGWAJIHWNQK-BZNPZCIMSA-N	156.225	0.633	0	40	ACAB	
C[C@H]1CC[C@@H](CN)O1	88141225	QVDZSYSWFHRVRU-WDSKDSINSA-N	115.176	0.513	0	40	ACAB	in-vitro
COc1nccc(N)c1C(=O)O	95642359	OHGVTMPEXNJZOK-UHFFFAOYSA-N	168.152	0.371	0	40	ACAB	
O=c1[nH]ccn2nc(C3CC3)cc12	96516321	DVGHMPJBYNHGEA-UHFFFAOYSA-N	175.191	0.900	0	40	ACAB	
Cn1ccc(-c2cc(N)n(C)n2)n1	96524410	ZWHBSJCCVARLEC-UHFFFAOYSA-N	177.211	0.403	0	40	ACAB	
C[C@H](CN)[C@@H]1CCCC(=O)N1	107326696	IDDOPYJOMJCXQJ-RQJHMYQMSA-N	156.229	0.250	0	40	ACAB	
CN1CC2(CCCN2)C1	117010175	YXOXXNWKGSCEMM-UHFFFAOYSA-N	126.203	0.054	0	40	ACAB	
COC(=O)[C@H]1C[C@]12CCNC2	215527344	CQWLSVPIPLWPHU-SVRRBLITSA-N	155.197	0.159	0	40	ACAB	
C[C@H]1CN=C(c2ccncc2)N1	230461426	VREMEUZHECOIEC-ZETCQYMHSA-N	161.208	0.820	0	40	ACAB	
CCCn1ccc([C@@H](O)CCO)n1	252508148	XEJDPQQBEFGJCL-VIFPVBQESA-N	184.239	0.709	0	40	ACAB	
c1cnc(O[C@@H]2CCOC2)cn1	585654362	HIZSPKLUSMMYCP-SSDOTTSWSA-N	166.180	0.644	0	40	ACAB	
CCOC(=O)CSC1=NCCN1	1605494	VWZYRXANYAUJAL-UHFFFAOYSA-N	188.252	0.242	0	40	ACAB	
NC[C@@H]1C2CCC(CC2)[C@H]1CN	1676655	QDLYGXRYPVLJEY-YDYPAMBWSA-N	168.284	0.956	0	40	ACAB	
CCCS(=O)(=O)CCN(C)C	1722062	OMTIZAYEEKDJMP-UHFFFAOYSA-N	179.285	0.373	0	40	ACAB	
Cn1ncc2c1ncn1cnnc21	2802128	WOWMDVBRQVPTKR-UHFFFAOYSA-N	174.167	0.011	0	40	ACAB	
COC(=O)Cc1ccccc1CN	4202817	YKPHDCVTZKWWRK-UHFFFAOYSA-N	179.219	0.861	0	40	ACAB	in-vitro
COC[C@H](C)NC(C)=O	5671490	DEMOIIRMYCGHMZ-YFKPBYRVSA-N	131.175	0.157	0	40	ACAB	
CCOC(=O)[C@](C)(O)CC	5954694	KIYWRWLZHQZKKD-SSDOTTSWSA-N	146.186	0.711	0	40	ACAB	endogenous,in-man
CCNc1nc(C(N)=O)c(N)s1	8783118	RJUYUNKHHMHPIY-UHFFFAOYSA-N	186.240	0.256	0	40	ACAB	
CC(C)=CC[C@H](N)C(=O)O	13355160	XRARHOAIGIRUNR-LURJTMIESA-N	143.186	0.755	0	40	ACAB	
Cc1ccc(N2CCNCC2=O)cc1	16944287	ZBQNNURBKIYZIH-UHFFFAOYSA-N	190.246	0.931	0	40	ACAB	in-vitro
NC[C@@H]1CCN(CC(F)(F)F)C1	19479707	AWLXCAAXHNSOHI-LURJTMIESA-N	182.189	0.829	0	40	ACAB	in-vitro
COC(=O)c1ccc(C)[n+]([O-])c1	34753790	SYCFWXZXGFFKHN-UHFFFAOYSA-N	167.164	0.415	0	40	ACAB	
Cc1ccccc1CC(=O)NCCO	35101792	JHBVQCHUSXIKEK-UHFFFAOYSA-N	193.246	0.646	0	40	ACAB	
NC[C@@H]1CN2CCC1CC2	37245636	NLSCFLSNWRVGLP-MRVPVSSYSA-N	140.230	0.287	0	40	ACAB	in-vitro
c1cncc(C[C@@H]2CNCCN2)c1	39952436	RRRUGXBWLCRZAJ-SNVBAGLBSA-N	177.251	0.186	0	40	ACAB	
CCOC(=O)[C@@]1(O)CCSC1	50976087	XNDWGOUMKOJUGG-SSDOTTSWSA-N	176.237	0.418	0	40	ACAB	in-vitro
CCCS(=O)(=O)N(C)C[C@H](C)O	51820505	NRCYWLPDIFEZFB-ZETCQYMHSA-N	195.284	0.039	0	40	ACAB	
O=C(O)[C@H]1CC(C2CCOCC2)=NO1	52175826	LAOORHINADPDSI-MRVPVSSYSA-N	199.206	0.643	0	40	ACAB	
NC[C@H]1CNc2ccccc2[C@@H]1O	68590325	QJXPXNZHNRFPCE-OIBJUYFYSA-N	178.235	0.720	0	40	ACAB	
C[C@@H]1CNc2nc[nH]c(=O)c2C1	72206527	JCQXTOMSNFBJPY-YFKPBYRVSA-N	165.196	0.374	0	40	ACAB	
Cc1cnc2c(N)cnn2c1	72209606	IXHIQWZQLXWBTQ-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
OCCn1nc(CO)c2ccccc21	72219991	SPLSQAODOQETLS-UHFFFAOYSA-N	192.218	0.521	0	40	ACAB	
C[C@@H](N)CO[C@H]1CCOC1	74923646	XYMTXWOHZOBDGQ-RQJHMYQMSA-N	145.202	0.139	0	40	ACAB	in-vitro
Cc1ccc(C=O)n1CC(=O)O	75555022	FGLUJTGURRJESP-UHFFFAOYSA-N	167.164	0.694	0	40	ACAB	
O=C(O)c1ccc(Cn2ccnc2)[nH]1	78404687	VDJXSVOPGZLBHC-UHFFFAOYSA-N	191.190	0.958	0	40	ACAB	
CN1C[C@H]2CC[C@@H]1CN2	84310664	GXIMUJOQZCMEFY-RNFRBKRXSA-N	126.203	0.052	0	40	ACAB	
COC[C@@H](C)Oc1cc(N)[nH]n1	85224177	AMARPLDTYHEUNQ-RXMQYKEDSA-N	171.200	0.406	0	40	ACAB	
COc1ccc2[nH]nc(C(N)=O)c2c1	89195921	WPCWPIRGNMZVDK-UHFFFAOYSA-N	191.190	0.670	0	40	ACAB	
CC[C@]1(O)CN2CCC1CC2	95097601	SCINJEOLMTZRNB-VIFPVBQESA-N	155.241	0.853	0	40	ACAB	
COC(=O)c1cc2c(cn1)CNC2=O	95764364	KGCSOFNXCXOOQO-UHFFFAOYSA-N	192.174	0.112	0	40	ACAB	
CNC[C@H]1C[C@@H]1CN1CCN(C)CC1	96509358	SQNOFUMTMRCGDY-GHMZBOCLSA-N	197.326	0.089	0	40	ACAB	
CCC[C@@H](O)C1(CO)CC1	96527216	ZBJREHCZDXIYOA-SSDOTTSWSA-N	144.214	0.920	0	40	ACAB	
O=C(O)c1c[nH]nc1[C@H]1CCOC1	98210287	MYMYOTFLPMTPQP-YFKPBYRVSA-N	182.179	0.612	0	40	ACAB	in-vitro
Cn1[nH]c2c(c1=N)CCC2	102158324	JNZXAPWZWFDLFB-UHFFFAOYSA-N	137.186	0.321	0	40	ACAB	
C[S@](=O)c1cc[nH]c1	104606427	PYPIVZOWVFRWBP-MRVPVSSYSA-N	129.184	0.752	0	40	ACAB	
O=C(O)[C@]12COC[C@@H]1C2	106067180	KXQPXWJVQITPAZ-UJURSFKZSA-N	128.127	0.108	0	40	ACAB	
Cc1nc(O)c(CC(=O)O)s1	106775219	PTEMUIIFSJGBFP-UHFFFAOYSA-N	173.193	0.784	0	40	ACAB	
NC[C@]1(F)CCCOC1	108280562	DDQFVARZSJYHKS-ZCFIWIBFSA-N	133.166	0.464	0	40	ACAB	
CCN1C(=O)[C@@H](CN)CC[C@H]1C	217543954	JCXWGVVLSACXNO-HTQZYQBOSA-N	170.256	0.592	0	40	ACAB	
CCS(=O)(=O)C1(CN)CCCC1	217923537	HNOZNUCOYCGHCI-UHFFFAOYSA-N	191.296	0.693	0	40	ACAB	
C[C@@]1(O)CCN(c2cncc(N)c2)C1	235391573	UPKNHDKTYRJPMV-SNVBAGLBSA-N	193.250	0.625	0	40	ACAB	
O[C@@H]1CC[C@@H]1N1CCCC1	238660627	GWBCJVLIKFAJHE-JGVFFNPUSA-N	141.214	0.606	0	40	ACAB	
C[C@@H]1CCC[C@]2(C1)[C@@H](N)C(=O)N2C	256051966	LHHOAJZZKBRLMR-WEDXCCLWSA-N	182.267	0.735	0	40	ACAB	
COC(=O)C[C@@H]1CNCC[C@H]1F	259922485	PQTWDHFAVHJVIL-RNFRBKRXSA-N	175.203	0.497	0	40	ACAB	
CC(=O)O[C@@H]1CC[C@@H]1O	306756929	MWOBDFJOGPXZOH-NTSWFWBYSA-N	130.143	0.073	0	40	ACAB	
O[C@@H]1CC[C@H]1NCc1ccccn1	307473103	GXCSHIJOMJADFT-NXEZZACHSA-N	178.235	0.695	0	40	ACAB	
COc1ccnc(N2CC(CF)C2)n1	575606846	UNKIADVPGFOTHM-UHFFFAOYSA-N	197.213	0.891	0	40	ACAB	
Cc1nc(NC#N)nc(C)c1CCO	394928	CDQYJKGPJLRIRD-UHFFFAOYSA-N	192.222	0.521	0	40	ACAB	
C1CCN(C2=NCCN2)C1	1668194	COEUSSATWKFINO-UHFFFAOYSA-N	139.202	0.041	0	40	ACAB	
CN(CCC(=O)O)Cc1ccccn1	4384388	SBYSFUIFFVKYDQ-UHFFFAOYSA-N	194.234	0.988	0	40	ACAB	
CC1=C[N+](=O)C(C)(C)[C@@H](O)N1O	5701451	VMBRMAZEQHFSCP-ZCFIWIBFSA-N	173.192	0.428	0	40	ACAB	
CCCNC(=O)c1cnccn1	6043319	LYSGHVSIBCITIS-UHFFFAOYSA-N	165.196	0.616	0	40	ACAB	
COc1ccccc1C[C@@H](CN)CO	11978444	YBRIUVGTPKCKEU-VIFPVBQESA-N	195.262	0.805	0	40	ACAB	
CCOC(=O)CNC(=O)NC1CC1	13328425	NYDXNMYLBLYGIX-UHFFFAOYSA-N	186.211	0.011	0	40	ACAB	
Nc1cc(O)cc2[nH]ncc12	14983074	QIKPXCHEVOFCJM-UHFFFAOYSA-N	149.153	0.851	0	40	ACAB	
C[C@H](CN(C)C)N(C)C	19366728	JUXXCHAGQCBNTI-SSDOTTSWSA-N	130.235	0.498	0	40	ACAB	
C1CCC(c2nnn[nH]2)C1	20077639	ODXFXWYTQQRYSO-UHFFFAOYSA-N	138.174	0.857	0	40	ACAB	in-vitro
C[C@@H]1Cc2n[nH]c(C(=O)O)c2C1	28948750	IHJUDHJDJKMDBS-BYPYZUCNSA-N	166.180	0.843	0	40	ACAB	
CC(C)C[C@@H](N)CN	33882231	LGNSOKKCXYBTOL-ZCFIWIBFSA-N	116.208	0.319	0	40	ACAB	in-vitro
NC[C@H](N)C1CCCCC1	35677024	ZGITYUSQHMGSRF-QMMMGPOBSA-N	142.246	0.853	0	40	ACAB	in-vitro
NC(=O)c1cc(=O)c2ccccc2[nH]1	37404475	RINRLYXWGIBGMT-UHFFFAOYSA-N	188.186	0.627	0	40	ACAB	
COc1ccccc1C[C@](C)(N)CO	38124747	DZAROKGDMCLNAC-NSHDSACASA-N	195.262	0.947	0	40	ACAB	in-vitro
NS(=O)(=O)c1cc(C=O)cs1	39054053	MCYBRZUCXDBTMU-UHFFFAOYSA-N	191.233	0.208	0	40	ACAB	
C[C@@H](C(=O)O)c1cnccn1	39121060	SKXWKRTUQYCURO-RXMQYKEDSA-N	152.153	0.665	0	40	ACAB	
Cc1cc(C(=O)N2CCCC2)n(C)n1	40427825	MRZACLCWKXTNDD-UHFFFAOYSA-N	193.250	0.965	0	40	ACAB	
CC[C@H](N)c1nc(C(=O)O)c[nH]1	70453685	BVWSVIFHUDLWPC-BYPYZUCNSA-N	169.184	0.518	0	40	ACAB	
CC(C)(C)OC(=O)c1cc(N)n[nH]1	70647383	ITFBGIMBWKOUMY-UHFFFAOYSA-N	183.211	0.947	0	40	ACAB	
O=C(O)c1[nH]nc2ncncc12	76594648	AORPWJKIKLMVJE-UHFFFAOYSA-N	164.124	0.051	0	40	ACAB	
CN[C@@H](C(=O)O)[C@@H]1CCCOC1	76599709	BUNYRWSPRBVDLW-RNFRBKRXSA-N	173.212	0.086	0	40	ACAB	
COc1cc(C(=O)NC2CC2)ccn1	82299185	KSEYFNNCEYGUHC-UHFFFAOYSA-N	192.218	0.982	0	40	ACAB	
O=Cc1[nH]cnc1Br	82399244	WSKUPAMDYXOQRC-UHFFFAOYSA-N	174.985	0.985	0	40	ACAB	
Cc1nc(N)c2c(ncn2C)n1	82404614	NONGDUHEIFTQNQ-UHFFFAOYSA-N	163.184	0.254	0	40	ACAB	
CCc1ncc(CCN)c(C)n1	84428219	JZZWCRBYJDBHDS-UHFFFAOYSA-N	165.240	0.849	0	40	ACAB	
CC1(C)C[C@H](O)C(C)(C)N1[O]	84466041	CBWPXEKUGDLZTH-LURJTMIESA-N	158.221	0.956	0	40	ACAB	
NCCc1cnc2n1CCCC2	96862376	UFNKYWRTPYMWEP-UHFFFAOYSA-N	165.240	0.721	0	40	ACAB	
O[C@@H]1C[C@H]2C[C@@H]3CCCN2[C@@H]3C1	225801374	FNRONCYRWIWBDY-SGIHWFKDSA-N	167.252	0.994	0	40	ACAB	
O[C@@H]1COC[C@@H]1N1C[C@@H]2CCC[C@H]2C1	306316462	AZGQECUNPZOWCE-XWLWVQCSSA-N	197.278	0.478	0	40	ACAB	
CO[C@@H]1COCC[C@@H]1C(=O)O	306382104	PAVZUFUFKUFYCJ-NTSWFWBYSA-N	160.169	0.123	0	40	ACAB	
Cc1nccn1CC1CNC1	306998176	XUNTVQSCTHYEHF-UHFFFAOYSA-N	151.213	0.411	0	40	ACAB	
CCOC(=O)[C@@H](N)CC12CC(O)(C1)C2	953019008	GMCHCHIZXQCJNR-WFRXLMHJSA-N	199.250	0.182	0	40	ACAB	
O=COCCOCC(F)(F)F	1083809189	UZLGATRDMIIFLD-UHFFFAOYSA-N	172.102	0.738	0	40	ACAB	
CCN(CC)CCNC(N)=S	3336020	SEBCSPWHMFYMGA-UHFFFAOYSA-N	175.301	0.161	0	40	ACAB	in-vitro
O=C1O[C@@H]2C[C@@H]3C[C@@H]1[C@H]2C3	4532556	ARGGOKUVIPUXPJ-BDVNFPICSA-N	138.166	0.958	0	40	ACAB	
O=c1[nH]c2cc(Cl)cnc2nc1O	13766170	YFWLSZXJLSPXTO-UHFFFAOYSA-N	197.581	0.677	0	40	ACAB	
CCCCNC(=S)NCCOC	13818837	IEDIEFRTJQVDED-UHFFFAOYSA-N	190.312	0.897	0	40	ACAB	
C[C@@H](O)[C@H](O)c1ccc(O)cc1	14504434	PIYCCGIPUXJHIW-MUWHJKNJSA-N	168.192	0.806	0	40	ACAB	biogenic,in-vitro
O=C1NCS(=O)(=O)c2ccccc21	17652320	KYQHKWUPJYJYGX-UHFFFAOYSA-N	197.215	0.161	0	40	ACAB	
CCN1CCN(CC)CC1	19798466	DDPRYTUJYNYJKV-UHFFFAOYSA-N	142.246	0.644	0	40	ACAB	
CN1CCNC[C@@H]1c1ccccn1	20268255	FJOQKZADLAAIJT-SNVBAGLBSA-N	177.251	0.658	0	40	ACAB	
CCn1nccc1CNC(=O)C1CC1	32648310	OCZJMHNCMWAUON-UHFFFAOYSA-N	193.250	0.929	0	40	ACAB	
O=C1N[C@@H](c2ccccc2)[C@@H]1O	34370192	FBZSDKXFQUKDLD-YUMQZZPRSA-N	163.176	0.218	0	40	ACAB	
NC[C@@H](N)c1ccc(F)cc1F	35677114	LBFMQXYRZXBIPM-MRVPVSSYSA-N	172.178	0.923	0	40	ACAB	
CCN(CC)C[C@H](O)CNC1CC1	36949132	YMIPNHKOMGKJCH-SNVBAGLBSA-N	186.299	0.441	0	40	ACAB	
OCc1cc(F)ccc1-n1cncn1	37234721	HUAMNEPXRRXUFF-UHFFFAOYSA-N	193.181	0.899	0	40	ACAB	in-vitro
O=C(O)c1ccc2[nH]nnc2n1	40541297	MSDSHMASSBUWGM-UHFFFAOYSA-N	164.124	0.051	0	40	ACAB	in-vitro
Nc1nc2cccnc2o1	60004341	YSQNOJMVGVZJRJ-UHFFFAOYSA-N	135.126	0.805	0	40	ACAB	in-vitro
N[C@@H]1CCN(Cc2ccoc2)C1	63048085	BBYPKKNICCRJJL-SECBINFHSA-N	166.224	0.813	0	40	ACAB	
Nc1cc(-n2cccn2)ccn1	72192445	ZTKJAUMUNNGHDM-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
CC[C@@H](CC(=O)O)[C@H](C)N	72208262	SDTXZQOBHPZCPM-WDSKDSINSA-N	145.202	0.835	0	40	ACAB	
CNC(=O)[C@@H]1CCCCCN1	80992979	PASILFYXESXLRH-ZETCQYMHSA-N	156.229	0.265	0	40	ACAB	
CS(=O)(=O)c1cnc(S)nc1	82390339	CCBILEBJALWBNE-UHFFFAOYSA-N	190.249	0.169	0	40	ACAB	
CCOC(=O)[C@@H](N)[C@@H]1CCCOC1	82581616	VARAPWDGWYVCRM-SFYZADRCSA-N	187.239	0.303	0	40	ACAB	in-vitro
Cn1c(CN)cc2cncnc21	82850533	FVOBZMNNHJVYDR-UHFFFAOYSA-N	162.196	0.427	0	40	ACAB	
CN1CC[C@H](COCC(=O)O)C1	83318326	HUQIWINFUYRJEN-ZETCQYMHSA-N	173.212	0.039	0	40	ACAB	
Cc1ncc2n1CC[C@@H](C(=O)O)C2	83964195	JVMWILVZWBIZIE-SSDOTTSWSA-N	180.207	0.839	0	40	ACAB	in-vitro
Oc1cnc2c(c1)COCC2	84309132	ORFRTKNVJZSINX-UHFFFAOYSA-N	151.165	0.860	0	40	ACAB	
O=C1NCCCc2[nH]ccc21	91305806	RHTHRCHIHDNCNA-UHFFFAOYSA-N	150.181	0.691	0	40	ACAB	
C[C@@H]1OCC[C@@]12CCN2	133362882	FYULGUHJGHTGEC-BQBZGAKWSA-N	127.187	0.527	0	40	ACAB	
CN(C)c1nc(CN)c2n1CCCC2	218890512	ZEHZOFUNMHPLNN-UHFFFAOYSA-N	194.282	0.744	0	40	ACAB	
FC1(F)C[C@H]2NCCO[C@@H]2C1	219295702	JXGBZSGUAKQWCW-PHDIDXHHSA-N	163.167	0.773	0	40	ACAB	
CN1CC[C@@H]2C[C@H](N)C[C@H]21	250595533	IPYGPURFOILEKU-GJMOJQLCSA-N	140.230	0.428	0	40	ACAB	
OC[C@@H]1CNC[C@@H]1c1ccncc1	409424272	XUIHMKCQNODABT-VHSXEESVSA-N	178.235	0.377	0	40	ACAB	
Cc1cc(N2C(=O)CCC2=O)no1	100646	SGOMWSIPGKOLIG-UHFFFAOYSA-N	180.163	0.636	0	40	ACAB	
CC[C@@H](C)N(C)CCO	1677411	WGZSNQQEBQLUIN-SSDOTTSWSA-N	131.219	0.709	0	40	ACAB	
Cc1ncc(CO)c(CO)c1S	1693990	WBMAGTGXCDJANB-UHFFFAOYSA-N	185.248	0.663	0	40	ACAB	
C1COC2(OC1)OCCCO2	1733337	PCEBNPHEKQSKKT-UHFFFAOYSA-N	160.169	0.472	0	40	ACAB	
CSC[C@H](C)[C@@H](N)C(=O)O	1763740	JNHATNWAMGXQJQ-CRCLSJGQSA-N	163.242	0.397	0	40	ACAB	
NNC(=S)Nc1nccs1	2275347	YPPGAHHTWWODSX-UHFFFAOYSA-N	174.254	0.303	0	40	ACAB	
CC1=NN(C(=N)N)[C@](C)(O)C1(C)C	5416563	SBKGTRLCJABSFB-MRVPVSSYSA-N	184.243	0.306	0	40	ACAB	
C[C@@H]1c2c(cc(=O)[nH]c2O)C(=O)N1C	5503490	JWPATWNJMSFADU-SCSAIBSYSA-N	194.190	0.227	0	40	ACAB	
CCS(=O)(=O)NCC(C)C	6048737	BRQMYUTYTCOSRF-UHFFFAOYSA-N	165.258	0.582	0	40	ACAB	
Cn1c(=O)[nH]c2ncccc21	13638765	JWBRNYGXJYMMSI-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	
C[C@H]1CN[C@H]2CCC[C@@H]2O1	18504279	XPEYZSODBOTKKV-FXQIFTODSA-N	141.214	0.916	0	40	ACAB	
COC(=O)[C@H](C)NC[C@H]1CCCO1	22123036	DEISGJZWVOGAGZ-JGVFFNPUSA-N	187.239	0.317	0	40	ACAB	
COC(=O)c1ccc(NC(=N)N)cc1	26751139	MNUVBGMYHJEDJB-UHFFFAOYSA-N	193.206	0.779	0	40	ACAB	
N[C@H](CC(=O)O)[C@@H]1CCCOC1	26896467	GRAWQBBFVHXKLG-RNFRBKRXSA-N	173.212	0.215	0	40	ACAB	
NC(=O)[C@@H](N)c1ccc(Cl)cc1	33975314	KYSWRPGOPMCGMW-ZETCQYMHSA-N	184.626	0.825	0	40	ACAB	in-vitro
CC[C@H]1CCN[C@H]1C(=O)O	34199378	UGOPTYHSSLZCIG-NTSWFWBYSA-N	143.186	0.459	0	40	ACAB	
CC(C)CC(=O)N1CC[C@H]2CNC[C@H]21	36236605	FRQRNEZQUIXODZ-VHSXEESVSA-N	196.294	0.853	0	40	ACAB	
Cn1c(=O)c(CN)cc2ccccc21	40165803	STAMLNKDZCBTOO-UHFFFAOYSA-N	188.230	0.997	0	40	ACAB	
Cc1cc(O[C@H]2CCCNC2)ncn1	51873053	VARVLSCTUYVSMC-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
NC[C@@H]1C[C@@H]1C1CC1	54587171	BYYWMKYHSJUWJR-NKWVEPMBSA-N	111.188	0.991	0	40	ACAB	
O=C(O)[C@H]1CNCCC1(F)F	68577055	KTLZLSOELJHEMZ-SCSAIBSYSA-N	165.139	0.316	0	40	ACAB	in-vitro
Cn1cc(C[C@H]2CCNC2)cn1	70627773	UHVAVFGZMDXVEG-MRVPVSSYSA-N	165.240	0.572	0	40	ACAB	in-vitro
C[C@@H](N)[C@@H]1CCOC1	71372659	JCIAQQOICXUMNX-PHDIDXHHSA-N	115.176	0.370	0	40	ACAB	in-vitro
Cn1cc(N)c(OCC(F)F)n1	72339707	GDZJWGYEDCHLBW-UHFFFAOYSA-N	177.154	0.646	0	40	ACAB	
CC[C@]1(C)CNC(=O)C1	78730878	XXBDVSFUTMOBHO-ZETCQYMHSA-N	127.187	0.923	0	40	ACAB	in-vitro
C[C@](N)(CO)C(F)(F)F	80441666	USMQWERBIFCAKK-VKHMYHEASA-N	143.108	0.258	0	40	ACAB	
C[C@@H]1C[C@H](C(=O)O)CN1C	82409491	WRRKYLYFPBCVRR-RITPCOANSA-N	143.186	0.411	0	40	ACAB	
C[C@@H]1CCCCN1C[C@@H]1COCCN1	83874130	LOKLVVRXLVWIQB-GHMZBOCLSA-N	198.310	0.849	0	40	ACAB	
COC[C@@H]1CC[C@@H]1N	87935289	NSUHDXDXMDDKGW-WDSKDSINSA-N	115.176	0.370	0	40	ACAB	in-vitro
N[C@@H]1C[C@@H]2C=C[C@@H]1C2	100648980	CYMRDAUUJQRTGL-FSDSQADBSA-N	109.172	0.910	0	40	ACAB	
CNc1nc(C)nc(C)n1	103181915	KLYWBZSVXSWURG-UHFFFAOYSA-N	138.174	0.530	0	40	ACAB	
OC[C@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]23)[C@H]1CO	104043505	BBCVWBYIGLSLER-LIPDQUKKSA-N	192.258	0.821	0	40	ACAB	
Nc1cccc(N2CC(O)C2)c1	107120373	QYUOZRXWQSJSGF-UHFFFAOYSA-N	164.208	0.450	0	40	ACAB	
Cc1cc(N(C)C)nc(C(=O)O)n1	108266689	OTSFVGLHRFJQFW-UHFFFAOYSA-N	181.195	0.549	0	40	ACAB	
O=C1NC[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	139669549	WKXVMLDGXPRZRY-VGRMVHKJSA-N	151.209	0.779	0	40	ACAB	
CNC(=O)[C@H]1CC2(CCC2)CN1	256052804	OTGHWWRYEPDLBZ-SSDOTTSWSA-N	168.240	0.265	0	40	ACAB	
CCOC(=O)[C@@H]1CCN[C@@H]2C[C@H]21	258078545	VJNUXHILCQZALY-GJMOJQLCSA-N	169.224	0.548	0	40	ACAB	
CC1(C)CO[C@@H](CN2CC[C@H](O)C2)C1	639476683	QPYOQEHVJMRXCP-VHSXEESVSA-N	199.294	0.868	0	40	ACAB	
Cc1cc(C)c(N)c(=O)[nH]1	209274	JBISJJNEYJHFNE-UHFFFAOYSA-N	138.170	0.574	0	40	ACAB	
Nc1nc(F)ncc1F	3129093	OAOWWZQWVKORML-UHFFFAOYSA-N	131.085	0.337	0	40	ACAB	
N[C@@H]1COc2ccccc2[C@@H]1O	3608785	HCUMBNVFLOJFSA-APPZFPTMSA-N	165.192	0.440	0	40	ACAB	in-vitro
CC(C)[C@@](C)(N)P(=O)(O)O	4283508	NANISUSRVMESCE-YFKPBYRVSA-N	167.145	0.495	0	40	ACAB	
O=C1NC(=O)[C@@H](c2ccc(F)cc2)N1	4945756	JVJWBNDTVJFUDT-SSDOTTSWSA-N	194.165	0.706	0	40	ACAB	in-vitro
CN1CC[C@@H]2CCCCN2C(=O)C1	4962037	CCYDMFCUIVNTNW-VIFPVBQESA-N	182.267	0.703	0	40	ACAB	
CC(C)C(=O)NC1=NCCS1	5380276	XDGOYESCWFXDAE-UHFFFAOYSA-N	172.253	0.861	0	40	ACAB	
NC(=O)[C@H]1CC=CCC1	5600369	VSCLUBLXOWRBCQ-LURJTMIESA-N	125.171	0.828	0	40	ACAB	
COC(=O)C(=O)c1ccco1	5996782	ZHRNRBLRLWDFDH-UHFFFAOYSA-N	154.121	0.635	0	40	ACAB	
O=C(O)[C@H]1CCc2snnc2C1	6361465	MEWXCAVPTXQJBS-BYPYZUCNSA-N	184.220	0.728	0	40	ACAB	
Cc1nc[nH]c(=O)c1CCC(=O)O	12480211	XHMUCUBQVBBGNB-UHFFFAOYSA-N	182.179	0.096	0	40	ACAB	
CNC(=O)[C@H](N)CC(C)C	19509931	LIBDTAYIDBPBRN-ZCFIWIBFSA-N	144.218	0.106	0	40	ACAB	in-vitro
CC[C@H](C)NCCC(=O)OC	19736850	XQUBWHFNZRENJY-ZETCQYMHSA-N	159.229	0.938	0	40	ACAB	
CCCCNCCC(=O)OC	20232174	JUXSDNMTSOPPRW-UHFFFAOYSA-N	159.229	0.939	0	40	ACAB	in-vitro
CCc1nnc2n1CCCN2	24422660	JCVZAGYFQJQJHQ-UHFFFAOYSA-N	152.201	0.656	0	40	ACAB	
O[C@@H]1CCCN2CCCC[C@@H]12	32227795	MTVNMVKUNMOINI-DTWKUNHWSA-N	155.241	0.996	0	40	ACAB	
C[C@](O)(CN)c1ccc2c(c1)OCO2	36155139	ATRBKPUNZVAPFX-JTQLQIEISA-N	195.218	0.582	0	40	ACAB	
O[C@H]1CCC[C@@H]1n1ccnc1	37490119	UFWXFQBIQIVZOP-YUMQZZPRSA-N	152.197	0.969	0	40	ACAB	
CNC(=O)c1cccnc1C	39064663	GAWMRWVPJREDDV-UHFFFAOYSA-N	150.181	0.750	0	40	ACAB	
CCOC(=O)c1nnoc1C	40448031	KPJLWOOFVUSJIT-UHFFFAOYSA-N	156.141	0.555	0	40	ACAB	
NC(=O)c1cc(O)ccc1N	41046269	XFIDBHAYACHAFV-UHFFFAOYSA-N	152.153	0.073	0	40	ACAB	
COC(=O)[C@H](N)CC(C)(C)C	44326964	AHLUWXPHJXOHIQ-ZCFIWIBFSA-N	159.229	0.923	0	40	ACAB	
Cc1ncc(CCN)o1	58517481	HMOZQVUQYYLEIF-UHFFFAOYSA-N	126.159	0.484	0	40	ACAB	
C[C@@H](NCCO)c1cnccn1	70024882	JTTBCPYICQFTHC-SSDOTTSWSA-N	167.212	0.120	0	40	ACAB	
CC(C)CNC(=O)CN1CCCC1=O	70224397	ICMIQMOAOZTWRS-UHFFFAOYSA-N	198.266	0.381	0	40	ACAB	
CC(C)(C)[C@@H]1CS(=O)(=O)CCN1	70627591	OFIGDYUFQDXSSJ-ZETCQYMHSA-N	191.296	0.419	0	40	ACAB	
CCOC(=O)C[C@@H]1CCNC(=O)C1	79031693	SFBMPNSYLYPQDF-SSDOTTSWSA-N	185.223	0.466	0	40	ACAB	
CC(C)N(CCN)[C@H]1CCN(C)C1	79406251	YQORNFZDRJFBSM-JTQLQIEISA-N	185.315	0.360	0	40	ACAB	
CC(=O)N1CC[C@@H](CNC2CC2)C1	79437474	LBPMUDFBCHEGRJ-VIFPVBQESA-N	182.267	0.607	0	40	ACAB	
CC(C)(C)OC(=O)CCC(N)=O	80430211	DOFXZXIPZBUHDL-UHFFFAOYSA-N	173.212	0.594	0	40	ACAB	
CN1CCc2nccc(C(=O)O)c2C1	82388978	DPKPLDCQRXXZRG-UHFFFAOYSA-N	192.218	0.768	0	40	ACAB	
COc1nccc(C(C)=O)n1	82841227	ZIHUTIHCBGJDDU-UHFFFAOYSA-N	152.153	0.688	0	40	ACAB	
CCCNc1nn(C)cc1N	95836701	WTGPRFMRWJXMMZ-UHFFFAOYSA-N	154.217	0.824	0	40	ACAB	
O=C(O)/C=C/c1nnc2n1CCCC2	96509939	NXZXEEZTRMMKPZ-SNAWJCMRSA-N	193.206	0.712	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@@H]12	100009959	RUQZYIRKVNGHEL-ZQBLYPSISA-N	189.214	0.327	0	40	ACAB	
CC1=CC[C@H]2C(=O)NC(=O)[C@@H]2C1	100244322	XMGHVGSVJSKEOA-RNFRBKRXSA-N	165.192	0.615	0	40	ACAB	
O[C@]12C[C@H]3[C@@H]4C[C@H]5[C@@H]([C@H]41)[C@@H](C[C@@H]35)O2	104107403	LMVVLBAUVNAUMW-UZTPLQPHSA-N	178.231	0.996	0	40	ACAB	
O=C1N[C@H]2C=C[C@@H]1C=C/C=C/2	104281145	OTDUKMQLDZYJCD-WPZQOAMOSA-N	147.177	0.783	0	40	ACAB	
COc1ncnc2c1ccc(=O)n2C	225548618	JEWWHGKKENLGEK-UHFFFAOYSA-N	191.190	0.337	0	40	ACAB	
NC(=O)[C@@H]1CCO[C@H]1C(F)F	225755234	YCDOLUCSKSODAN-QWWZWVQMSA-N	165.139	0.142	0	40	ACAB	
CC[C@H](O)[C@]1(CN)C[C@H]1C	242498523	HKGNIPPAWXNBOR-CSMHCCOUSA-N	143.230	0.742	0	40	ACAB	
C[C@]1(O)COCC[C@@]12CCCO2	242688567	VSWYXMDMEPRAKO-IUCAKERBSA-N	172.224	0.707	0	40	ACAB	
CNc1cc(F)nc(NC)n1	39518	AQILNHQSSMIBAW-UHFFFAOYSA-N	156.164	0.699	0	40	ACAB	
C[C@H](O)C(=O)NC(C)(C)C[C@@H](C)O	1712700	WZROOTHWRPLSTR-RQJHMYQMSA-N	189.255	0.033	0	40	ACAB	
CCOc1cc(C(=O)O)oc(=O)c1	3472894	OKPRELRXYIVRRP-UHFFFAOYSA-N	184.147	0.737	0	40	ACAB	
C[C@H]1CC(=O)[C@H](C)CN1C	3882835	VQHHMWWQNKUPKH-RQJHMYQMSA-N	141.214	0.916	0	40	ACAB	in-vitro
C[C@]1(C(=O)O)NCCS1	4994800	VSLZHFWGCVPVOO-YFKPBYRVSA-N	147.199	0.124	0	40	ACAB	
C[C@]1(O)CC[C@@H](O)C[C@@H]1CC(=O)O	5495691	XXHPCWWHYYHTLG-BHNWBGBOSA-N	188.223	0.373	0	40	ACAB	
COc1ccc([C@@H]2CC(=O)NN2)cc1	6484454	KEZKHFASBRGVMY-VIFPVBQESA-N	192.218	0.761	0	40	ACAB	
CCC[C@@]12CCC(=O)N1CCN2	9936918	ALNAMJZTZZOVKL-VIFPVBQESA-N	168.240	0.708	0	40	ACAB	
NCC(=O)Nc1ccc2c(c1)OCO2	11957182	WHPGBQBVYRZGGJ-UHFFFAOYSA-N	194.190	0.313	0	40	ACAB	
Cn1ccc([C@H]2CCCN2)n1	12397596	VLEDIUXXQKUSRF-SSDOTTSWSA-N	151.213	0.845	0	40	ACAB	
CN1CCC[C@H]1CN1CCC[C@@H]1CO	19418817	VAUQXPBOGCJNHH-WDEREUQCSA-N	198.310	0.537	0	40	ACAB	
Cc1nc([C@H]2CCCN2)cc(=O)[nH]1	19685943	PSNBYAKIOBJSPM-SSDOTTSWSA-N	179.223	0.503	0	40	ACAB	
CC[C@H](C)C(=O)N1CCNCC1	22219546	SOBUKBHFURYFHK-QMMMGPOBSA-N	170.256	0.464	0	40	ACAB	
NC1CCC(P(=O)(O)O)CC1	31689064	ATDOVLWYNBAMGA-UHFFFAOYSA-N	179.156	0.434	0	40	ACAB	
CCN[C@@H](C(=O)OC)c1cnn(C)c1	37446613	CUCMOZXSBKZJGP-MRVPVSSYSA-N	197.238	0.244	0	40	ACAB	
COC(=O)/C=C1\CCCO1	39367445	IDQLRMOCCRRXCS-AATRIKPKSA-N	142.154	0.854	0	40	ACAB	
Nc1nccc([C@@H]2CCCNC2)n1	43673923	QFNXYDKPFRKFSF-SSDOTTSWSA-N	178.239	0.526	0	40	ACAB	in-vitro
CC(=O)N1CCCC[C@@H]1CN	44541798	IFXFIQIQIRZTIA-MRVPVSSYSA-N	156.229	0.346	0	40	ACAB	
Cc1nn([C@@H](C)C(N)=O)c(C)c1C	47218787	UNWAZDFLJQPQCA-QMMMGPOBSA-N	181.239	0.855	0	40	ACAB	
N[C@@H]1CCOc2ccc(F)cc2[C@@H]1O	62567980	NKPAXIGUBQQRNG-SCZZXKLOSA-N	197.209	0.969	0	40	ACAB	
O=C1CC[C@@H](c2ccc[n+]([O-])c2)N1	65748241	QLOVMRAJVDCTAF-QMMMGPOBSA-N	178.191	0.271	0	40	ACAB	in-vitro
CC(C)(C)CNS(C)(=O)=O	70228214	XXWAFSAGMNFXDI-UHFFFAOYSA-N	165.258	0.582	0	40	ACAB	
CNCc1cccn(CCOC)c1=O	82664218	PNFHFUDDACWDFK-UHFFFAOYSA-N	196.250	0.214	0	40	ACAB	
C[C@H]1OCC[C@]12CNCCO2	98210099	QFQKSHBHJGQPPT-SFYZADRCSA-N	157.213	0.154	0	40	ACAB	in-vitro
NC(=O)c1cnc(N)c2ccsc12	103234553	HJRDTJWMWFIQBH-UHFFFAOYSA-N	193.231	0.977	0	40	ACAB	
CNC(=O)[C@@]12CC[C@H](C[C@H]1O)C2(C)C	103697806	CGAYPKCQMAMDCV-SOCHQFKDSA-N	197.278	0.920	0	40	ACAB	
CCC[C@@H]1C[C@@H](O)CN1C	201675607	RGZKZFIHZPGVBI-HTQZYQBOSA-N	143.230	0.852	0	40	ACAB	
C[C@H]1CCNC[C@H]1C(=O)N1CCCC1	217679912	LPRMQFDXQQLJKA-VHSXEESVSA-N	196.294	0.854	0	40	ACAB	
CC[S@@](=O)CCNC1CSC1	378968532	DQUXKYFOKORGGT-LLVKDONJSA-N	193.337	0.460	0	40	ACAB	
CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(N)=O	97113	GSTRJEXEASEEIB-LDWIPMOCSA-N	199.250	0.999	0	40	ACAB	
O=C1NCCC[C@H]1C(=O)N1CCCC1	192427	ZYGWWZZWDUWLPQ-MRVPVSSYSA-N	196.250	0.135	0	40	ACAB	
CN(C)c1nc(N)c2nc[nH]c2n1	399550	ZMIYNNVNJUDTED-UHFFFAOYSA-N	178.199	0.001	0	40	ACAB	
CC(=O)OCCCCOC(C)=O	1694796	XUKSWKGOQKREON-UHFFFAOYSA-N	174.196	0.893	0	40	ACAB	in-vitro
O=S1(=O)CCNc2ccccc2O1	1725483	NMLURRBPUUYYAF-UHFFFAOYSA-N	199.231	0.821	0	40	ACAB	
Cc1cnn(Cn2ccc(N)n2)c1	2535113	FOEWCYQHZUEJKL-UHFFFAOYSA-N	177.211	0.476	0	40	ACAB	
CC[C@H](C)NC(N)=S	3316285	WFDOLCYFWRFQEG-BYPYZUCNSA-N	132.232	0.618	0	40	ACAB	in-vitro
NCCc1nc(C(=O)O)cs1	4258140	SVTUOAQARVNGAM-UHFFFAOYSA-N	172.209	0.343	0	40	ACAB	in-vitro
O[C@H]1CC[C@@H]2NCCC[C@@H]2C1	4984019	QMQARUHERXCTNJ-VGMNWLOBSA-N	155.241	0.899	0	40	ACAB	
NC(=O)CCc1ccncc1	5332427	FLDCAFAKYCVBLK-UHFFFAOYSA-N	150.181	0.500	0	40	ACAB	
Nc1cc(O)c(C(=O)O)cc1C(=O)O	5932710	BLBBHFYLFBKYNA-UHFFFAOYSA-N	197.146	0.371	0	40	ACAB	
C[C@@H](N)COC[C@@H]1CCCO1	6678397	LLSWRLZOQCLMJS-SFYZADRCSA-N	159.229	0.529	0	40	ACAB	
N[C@@]1(C(=O)O)CC2CCC1CC2	12506772	ILNAWZRUSSBUFI-IEIXJENWSA-N	169.224	0.979	0	40	ACAB	
NCCc1cncn1C1CC1	17998122	FQZCUXNSHJOSHJ-UHFFFAOYSA-N	151.213	0.719	0	40	ACAB	
NN[C@H]1CCOc2ccccc21	19402028	GYCHIMDQSUSDIM-QMMMGPOBSA-N	164.208	0.974	0	40	ACAB	
Cc1ccc(CN)c(=O)[nH]1	20438787	JQXJUWBJDXAIEA-UHFFFAOYSA-N	138.170	0.142	0	40	ACAB	in-vitro
Cc1cc(C(=O)O)c(N)c(C)n1	31623641	ZSEGLZRLJDZOLU-UHFFFAOYSA-N	166.180	0.979	0	40	ACAB	
CNc1ccnc(N)n1	32914851	ZYRZYWIROWSDLB-UHFFFAOYSA-N	124.147	0.101	0	40	ACAB	
CNC(C)=N	34139761	NKQBQVNKUQULLD-UHFFFAOYSA-N	72.111	0.203	0	40	ACAB	in-vitro
NS(=O)(=O)c1cccc2cc[nH]c12	34276457	OZEDQORHGRJQAF-UHFFFAOYSA-N	196.231	0.815	0	40	ACAB	in-vitro
O=C(O)C1(N2CCCC2)CCOCC1	37359472	UONVUXSKWDEQAD-UHFFFAOYSA-N	199.250	0.716	0	40	ACAB	biogenic
C1C[C@@H]2C[C@@H]3CNC[C@@H]3N2C1	38338646	SYZQBOYLQBDNLX-HLTSFMKQSA-N	152.241	0.443	0	40	ACAB	
COC(=O)[C@H]1NCCC1(C)C	39057976	AJFBTXPJZYQWJB-ZCFIWIBFSA-N	157.213	0.548	0	40	ACAB	
Cn1c(=O)n(C)c2cc(N)c(N)cc21	40165612	FKJSPUMLLOWMNP-UHFFFAOYSA-N	192.222	0.041	0	40	ACAB	in-vitro
C[C@H](CO)NC1CCC1	44480651	KAQXOMBRXYAQAB-ZCFIWIBFSA-N	129.203	0.509	0	40	ACAB	
COC(=O)c1ccsn1	66308961	SAXXOCCOJQHERN-UHFFFAOYSA-N	143.167	0.930	0	40	ACAB	
Cn1ncc(C2CC2)c1C(=O)O	75395027	MDIXYPIHNOMJKO-UHFFFAOYSA-N	166.180	0.996	0	40	ACAB	
c1cc(C[C@@H]2COCCN2)ccn1	76167122	SSWVCHASGGUTSD-SNVBAGLBSA-N	178.235	0.613	0	40	ACAB	
CC[C@H](O)c1ncc[nH]1	82703618	DOGKJBGFNMAAMA-YFKPBYRVSA-N	126.159	0.853	0	40	ACAB	in-vitro
CC(C)[C@H]1CNCC[C@@H]1C(=O)O	82855607	GPPAEYGQBFBNPU-JGVFFNPUSA-N	171.240	0.953	0	40	ACAB	
OC1(c2ccccc2F)CNC1	84351849	NGAARTMFCWICPF-UHFFFAOYSA-N	167.183	0.617	0	40	ACAB	
O=C(O)c1n[nH]c(=O)c2ncccc12	95635481	LCJNBIUQZLEFRU-UHFFFAOYSA-N	191.146	0.016	0	40	ACAB	
NC(=O)[C@H]1Cc2ccccc2CO1	96102795	OWSXFDAVKFWNIJ-SECBINFHSA-N	177.203	0.613	0	40	ACAB	
N=c1c2cn[nH]c2nc2n1CCCC2	100025387	AHRTUSJRWWMLSV-UHFFFAOYSA-N	189.222	0.575	0	40	ACAB	
NC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2	104077104	XUFVQYYHZUXUKV-QYNIQEEDSA-N	154.213	0.843	0	40	ACAB	
O=C1N[C@@H]2C3[C@H]4C=CC(C=C[C@H]34)[C@@H]12	104278863	MWRCOYWVZAPHAG-MLFANAJASA-N	173.215	0.719	0	40	ACAB	
CN1CC[C@@]12CCCNC2	104679810	VIBRAJGBBSHHEB-MRVPVSSYSA-N	140.230	0.444	0	40	ACAB	
CC(=O)N1[C@@H](C)[C@H](C)N[C@@H](C)[C@@H]1C	225620064	VSXCRGOTCLUJJF-JBDRJPRFSA-N	184.283	0.992	0	40	ACAB	
NC[C@@H]1CC[C@H]1F	257828302	IFFWJPPRKXYGIB-CRCLSJGQSA-N	103.140	0.693	0	40	ACAB	
CN1CC[C@@H](Oc2ncccn2)C1	585650910	HBARVWFJMMLNSH-MRVPVSSYSA-N	179.223	0.560	0	40	ACAB	
C[C@@H]1[C@H](C(N)=O)C(=O)OC1(C)C	1701145	FTTNAEMJRWNKHM-RFZPGFLSSA-N	171.196	0.059	0	40	ACAB	
CNc1ncnc2[nH]c(C)nc12	1845460	FQDHCHMLCMLUCJ-UHFFFAOYSA-N	163.184	0.703	0	40	ACAB	
CC(C)S[C@H]1NC(=O)N(C)C1=O	2025403	UFBBOWSCYXGFAL-RXMQYKEDSA-N	188.252	0.636	0	40	ACAB	
CC(C)(C)c1cc(=O)c1=O	2028684	VFHJARAFNGZNKQ-UHFFFAOYSA-N	138.166	0.580	0	40	ACAB	
CCCCOC(=O)C(C)=O	2507111	ZAZUOXBHFXAWMD-UHFFFAOYSA-N	144.170	0.919	0	40	ACAB	
CC(C)CNC(=O)[C@@H]1CCCNC1	2576115	UYQMSGBRYUFUIH-SECBINFHSA-N	184.283	0.758	0	40	ACAB	in-vitro
CCCn1nc(C(=O)O)ccc1=O	2655605	DJHVQCITSVMNLU-UHFFFAOYSA-N	182.179	0.352	0	40	ACAB	
CC(=O)NC(C(=O)O)=C(Cl)Cl	3123258	QAZLRCCRIHNHRE-UHFFFAOYSA-N	198.005	0.854	0	40	ACAB	
O=C1CN2CCC[C@H]1C2	5282958	WFYPDOYHAZFTIR-LURJTMIESA-N	125.171	0.281	0	40	ACAB	in-vitro
NC[C@H](CO)Cc1cccc(F)c1	19282600	JDUOXVFIDWABFQ-SECBINFHSA-N	183.226	0.935	0	40	ACAB	in-vitro
NN[C@@H]1COc2cc(O)ccc21	19396609	JTPBGFFQVGUICK-SSDOTTSWSA-N	166.180	0.289	0	40	ACAB	
CCCNCCN(C)C	22177789	OMCJDNIHQAGLEM-UHFFFAOYSA-N	130.235	0.548	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCCCNC1	26896507	DXCWXFLBYQNTOP-LURJTMIESA-N	143.186	0.461	0	40	ACAB	
Cc1ccnc(N)c1CO	33992102	SMSJFCUXEVOWLT-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	
Cc1cc(C)nc(-n2ncnc2N)n1	34304357	LUPUPGUFKGLLGG-UHFFFAOYSA-N	190.210	0.256	0	40	ACAB	
COc1ccc(Cn2cnnn2)cc1	34596908	ODJQFWLXWRQLSQ-UHFFFAOYSA-N	190.206	0.730	0	40	ACAB	
NC(=O)[C@@H](N)c1ccc(F)c(F)c1	37870602	ULJCDUWMXXMGOA-ZETCQYMHSA-N	186.161	0.450	0	40	ACAB	
CC[C@H]1C[C@@]1(N)C(=O)OC	39083164	OGJFOUDGUGGQPA-FSPLSTOPSA-N	143.186	0.287	0	40	ACAB	
O[C@H]1CCN(c2cc(Cl)ncn2)C1	44117919	LKGMLJYQCXYCRF-LURJTMIESA-N	199.641	0.701	0	40	ACAB	
CCCC(=O)N1CCNC[C@@H]1C	54369757	QOTPZQXTVPHPPY-QMMMGPOBSA-N	170.256	0.607	0	40	ACAB	
Cn1cc(CCCCN)cn1	57218580	LKMSDWRFQSEZFB-UHFFFAOYSA-N	153.229	0.702	0	40	ACAB	in-vitro
C[C@@H]1CC[C@@H]1N	59379233	YYMQZXMSPLVJJN-UHNVWZDZSA-N	85.150	0.744	0	40	ACAB	in-vitro
O=C1NC(=O)[C@@]2(CCCSC2)N1	61589807	IDAWLGHGZKVRLY-ZETCQYMHSA-N	186.236	0.092	0	40	ACAB	
COCCC1(C(=O)O)CCNCC1	62851365	SGPMFMYNUXDEGJ-UHFFFAOYSA-N	187.239	0.477	0	40	ACAB	in-vitro
O=C1Nc2cccc(C(=O)O)c2C1=O	66338856	ZTBVJLXMEWWFHD-UHFFFAOYSA-N	191.142	0.520	0	40	ACAB	
Cn1cc([C@H]2C[C@@H](N)CCO2)cn1	69851084	LUJBSCAJUSLCOU-DTWKUNHWSA-N	181.239	0.599	0	40	ACAB	
O=C(O)C[C@H]1CCO1	76570713	VLLIAYSELVGSAE-SCSAIBSYSA-N	116.116	0.250	0	40	ACAB	
CN1CCCC[C@H]1COCCO	79390600	AIVKDPHZXPKXHI-VIFPVBQESA-N	173.256	0.480	0	40	ACAB	
O=C1CCNC2(CC2)C1	82411460	RUDKHYCQERSGGC-UHFFFAOYSA-N	125.171	0.472	0	40	ACAB	
C[C@H](N)C1(C)COCOC1	85392140	GSIGUICFQYCWKZ-LURJTMIESA-N	145.202	0.344	0	40	ACAB	
NC[C@](O)(c1ccco1)C1CC1	90397573	GDBWTCJYDKHPOB-SECBINFHSA-N	167.208	0.836	0	40	ACAB	
CCOC(=O)[C@H]1CCOCC1=O	91691665	APAWJCZGOJKZPB-LURJTMIESA-N	172.180	0.155	0	40	ACAB	in-vitro
O=C(O)CCCCc1cn[nH]n1	95469479	NLAOMPHIYUFTPV-UHFFFAOYSA-N	169.184	0.602	0	40	ACAB	in-vitro
C1CC1N1CCC2(CC1)CNC2	95937466	BSCHUWBZJSPTAN-UHFFFAOYSA-N	166.268	0.834	0	40	ACAB	
COC(=O)[C@@H]1C(=O)CC(=O)CC1(C)C	100389982	SVEBLMFGANLNNQ-QMMMGPOBSA-N	198.218	0.734	0	40	ACAB	biogenic,in-vitro
O=C1C[C@H]2CC[C@H]1O2	116885486	WXPQJUYTXIJMPB-INEUFUBQSA-N	112.128	0.507	0	40	ACAB	in-vitro
COC(=O)[C@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@@H]31	225629220	JSISJOWGBCKCEN-ZYNSJIGGSA-N	166.176	0.240	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@@]1(C)c1ccncc1	256051089	HQVLNVUSYNQIMR-PSASIEDQSA-N	191.234	0.096	0	40	ACAB	
CC[S@](=N)(=O)c1cnn(C)c1	256052117	LZDVXDDHQBTPPJ-NSHDSACASA-N	173.241	0.846	0	40	ACAB	
O=C([C@H]1C[C@@H]1C(F)F)N1CC(O)C1	306311683	JVJUHVYSMRDHQB-WDSKDSINSA-N	191.177	0.091	0	40	ACAB	
Cc1nccnc1OC1COC1	585651487	OFJQLLSBZHKDOA-UHFFFAOYSA-N	166.180	0.563	0	40	ACAB	
CCC(=O)N1CCN(C(=O)CC)CC1	493162	QEKXDZCHBZODIX-UHFFFAOYSA-N	198.266	0.477	0	40	ACAB	
N[C@@H](Cc1ccccc1)c1nnn[nH]1	1677194	NXQBRADSLPEODL-QMMMGPOBSA-N	189.222	0.442	0	40	ACAB	in-vitro
CC(C)C[C@@H](CO)N(C)C	1677407	DNKMBSFLEZYAAD-QMMMGPOBSA-N	145.246	0.955	0	40	ACAB	
NCc1ccc(S(=O)(=O)O)cc1	3190990	WYVXAVWJOAZDID-UHFFFAOYSA-N	187.220	0.392	0	40	ACAB	in-vitro
Cc1cc(NCC(=O)O)ncn1	4071053	VBXWAUGEXGPJRB-UHFFFAOYSA-N	167.168	0.282	0	40	ACAB	
CC(=O)O[C@H]1C=C[C@H](O)C1	4976534	IJDYOKVVRXZCFD-BQBZGAKWSA-N	142.154	0.239	0	40	ACAB	
O[C@H]1CCN[C@@H]2CCC[C@@H]12	5290392	QBJPYDROHNVNAT-PRJMDXOYSA-N	141.214	0.509	0	40	ACAB	
O=S1(=O)CCCN1c1ccccn1	5986332	CVQDDQXMZPWDNG-UHFFFAOYSA-N	198.247	0.622	0	40	ACAB	
NCc1ccc(CO)o1	6536863	AMANOVBJYCBOPN-UHFFFAOYSA-N	127.143	0.231	0	40	ACAB	in-vitro
Nc1ccccc1OCCO	9239455	UNJDMWQMPZNWOT-UHFFFAOYSA-N	153.181	0.640	0	40	ACAB	in-vitro
O=C1C[C@@H](CO)CN1C[C@H]1CCCO1	11893218	QDCMBSYHXDLHAF-RKDXNWHRSA-N	199.250	0.006	0	40	ACAB	
C[C@@H]1S[C@@H](C)C(=O)NC1=O	11919883	ZIYLSVGYVXYZTA-IMJSIDKUSA-N	159.210	0.153	0	40	ACAB	
CNC[C@@H](C)C(=O)OC	13355658	SXSWYMMPWYAQNU-RXMQYKEDSA-N	131.175	0.015	0	40	ACAB	in-vitro
CCCCCCOC[C@@H](O)CO	13513834	MQVMITUCTLYRNV-VIFPVBQESA-N	176.256	0.937	0	40	ACAB	
C[C@H](Cc1ccc2c(c1)OCO2)NN	19168076	ZTBPMPNPJPKIHB-SSDOTTSWSA-N	194.234	0.810	0	40	ACAB	
C[C@@H](NN)c1ccc2c(c1)OCO2	19277420	RPRMBSIIYSQVCB-ZCFIWIBFSA-N	180.207	0.940	0	40	ACAB	
OCc1cc([C@@H]2CCCN2)n[nH]1	19686280	AFPVTTBPBVLOFU-ZETCQYMHSA-N	167.212	0.327	0	40	ACAB	
COC(=O)CCNCc1cccnc1	19736870	VICHRUIARTZWPL-UHFFFAOYSA-N	194.234	0.734	0	40	ACAB	in-vitro
Cc1ocnc1C=O	20443731	QRSJREWBZNZGGU-UHFFFAOYSA-N	111.100	0.796	0	40	ACAB	
NCCN1CCC[C@H]1Cn1cccn1	22763089	KYCBWOPPJDOULC-JTQLQIEISA-N	194.282	0.306	0	40	ACAB	
CO[C@H]1CCCC1=O	26479527	OLNNYNLMEOFPET-LURJTMIESA-N	114.144	0.754	0	40	ACAB	in-vitro
C[C@@H](C(=O)O)N1CCCCCC1=O	26544768	WETFVOGKVQSFDN-ZETCQYMHSA-N	185.223	0.862	0	40	ACAB	
O=c1ccn(C2CCCC2)c(=O)[nH]1	28711382	OZKLJGHFJCKYKI-UHFFFAOYSA-N	180.207	0.652	0	40	ACAB	
CC(C)C[C@H]1NCCCNC1=O	34079013	NISDQXINCGKUDS-MRVPVSSYSA-N	170.256	0.511	0	40	ACAB	in-vitro
CCN(CC)C[C@@H]1COCCN1	34223175	HGWUGHJZLKPTHL-SECBINFHSA-N	172.272	0.317	0	40	ACAB	
CCOC(=O)c1ccc(CO)nc1	34441475	RDSGPHNFOMPILP-UHFFFAOYSA-N	181.191	0.751	0	40	ACAB	in-vitro
O=C(CN1CCCC1=O)N1CCCC1	34801174	JMLOSNBBHGEQED-UHFFFAOYSA-N	196.250	0.231	0	40	ACAB	
C[C@@H](CC(=O)O)N1CCCC1=O	37461738	JVHJWGZXOKIVSU-LURJTMIESA-N	171.196	0.472	0	40	ACAB	
N[C@@H]1CCN(c2ccncn2)C1	50244310	IHRBTOHSCXESQA-SSDOTTSWSA-N	164.212	0.014	0	40	ACAB	
COC[C@@H](C)CC(=O)O	53172982	IQJOSTZQDFYIJZ-YFKPBYRVSA-N	132.159	0.744	0	40	ACAB	in-vitro
CCO/C=C\[C@@](O)(CN)C(F)(F)F	56659260	UMACIHMNGIOELS-KGJQDRRLSA-N	199.172	0.789	0	40	ACAB	
Cc1ccn(C)c(=O)c1N	72314777	MWKCQKVQIOJRKS-UHFFFAOYSA-N	138.170	0.276	0	40	ACAB	in-vitro
Cn1cc(N)c(OCC(F)(F)F)n1	72339705	OXCXHOGQNGPNFK-UHFFFAOYSA-N	195.144	0.943	0	40	ACAB	
CCOC(OCC)c1nc[nH]n1	74942000	SOVTYEAZFLNKPG-UHFFFAOYSA-N	171.200	0.876	0	40	ACAB	in-vitro
O=S(=O)(CC1CC1)NC1CC1	83140097	HTWLXTJRTIIGDN-UHFFFAOYSA-N	175.253	0.478	0	40	ACAB	
NCc1cc(O)cc(F)c1	84426188	AFFFKKLRUDIUNT-UHFFFAOYSA-N	141.145	0.990	0	40	ACAB	
CCOC(=O)[C@H]1C(=O)NCC[C@@H]1C	96517519	QKYJAPRPTBRPTA-NKWVEPMBSA-N	185.223	0.322	0	40	ACAB	
C/C(N)=C\C(=O)OC(C)C	100042406	YCKAGGHNUHZKCL-GQCTYLIASA-N	143.186	0.801	0	40	ACAB	in-vitro
CN1C[C@H]2CC[C@H](CC1=O)N2C	100379722	HNDXTHOYSWHZEI-HTQZYQBOSA-N	168.240	0.311	0	40	ACAB	
O[C@@H]1CCN(C[C@@H]2CCCNC2)C1	100464897	IKABXZXCBOWJQX-NXEZZACHSA-N	184.283	0.053	0	40	ACAB	in-vitro
COC(=O)C[C@H]1[C@H]2C[C@H]3[C@@H](C2=O)[C@H]13	103009400	ZCPMHACPPFBFPN-CDNNUPQJSA-N	180.203	0.631	0	40	ACAB	
O=C1C[C@@H]2CC[C@@H](C1)C2=O	103708761	GLUULYCPFODBLV-WDSKDSINSA-N	138.166	0.945	0	40	ACAB	
CNC[C@@H](OC)C1CC1	107156112	JWXHCFAHNPPCRL-SSDOTTSWSA-N	129.203	0.631	0	40	ACAB	
Cc1nn(C)c(C)c1C1=NNC(=O)C1	157397924	LBMUPZILUHSGCF-UHFFFAOYSA-N	192.222	0.261	0	40	ACAB	
O=C(O)C1=NN[C@@H](C(F)(F)F)C1	217738732	PGUBVFPMCYLZSA-GSVOUGTGSA-N	182.101	0.351	0	40	ACAB	
CNC(=O)[C@H]1C[C@@H]2CC(=O)[C@@H]1C2	225504440	WHQJQNXRFYMTCY-QYNIQEEDSA-N	167.208	0.348	0	40	ACAB	
N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	257228435	FTVIJXGABBYTDH-IWSPIJDZSA-N	181.239	0.296	0	40	ACAB	
COC(=O)c1nn(C)c(C)c1C	259814791	LUBJPIILSUFTBV-UHFFFAOYSA-N	168.196	0.824	0	40	ACAB	
C[C](N)C1CC1	1560406236	OYZLRKDQWKCWJZ-UHFFFAOYSA-N	84.142	0.907	0	40	ACAB	
C[C@@H]1CC2(C[C@@H](C)OC2=O)C(=O)O1	92525	QAMHNBFRAXJYEI-RAJUTSIHSA-N	184.191	0.644	0	40	ACAB	biogenic
COC(=O)C1=C(C)N(C)C(=O)C1	191689	DNLOIOYXIOMFAR-UHFFFAOYSA-N	169.180	0.296	0	40	ACAB	
Cc1cc(N)c(C)nn1	1674210	YYLLDNULVPDUGN-UHFFFAOYSA-N	123.159	0.676	0	40	ACAB	
CC(C)[C@H](C)[C@H](N)C(=O)O	1707292	VFEDCKXLINRKLV-WDSKDSINSA-N	145.202	0.690	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](C(=O)O)N[C@@H]1C	1758608	KXOFWLUIYMOGME-HSUXUTPPSA-N	143.186	0.458	0	40	ACAB	
NC(=O)/C=C\c1ccc2c(c1)OCO2	14591337	MUUVUPIRNSULQW-RQOWECAXSA-N	191.186	0.914	0	40	ACAB	
O=C(O)c1nccnc1-n1ccnc1	16124602	CRPWLCYSHYRTIA-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
CCN(CC)Cc1nc(CN)no1	16944066	JMBPTHNWBWYVBC-UHFFFAOYSA-N	184.243	0.370	0	40	ACAB	
C1C[C@@H]2NC[C@H]2C1	20596521	GWFZPCFEIOINER-RITPCOANSA-N	97.161	0.758	0	40	ACAB	
CC[C@@](N)(C(=O)O)C(F)(F)F	34333938	OAUCKILENBSSDW-SCSAIBSYSA-N	171.118	0.741	0	40	ACAB	in-vitro
O=C(c1ccoc1)N1CCC(O)CC1	35187645	ZZRRNMKPXYYNBE-UHFFFAOYSA-N	195.218	0.877	0	40	ACAB	
O=C1C[C@@H]2CCO[C@H]12	38265099	XKRBHKQNGYBGBD-NJGYIYPDSA-N	112.128	0.364	0	40	ACAB	
ONC1CCCC1	38391851	XDYRBRLMIGIKQW-UHFFFAOYSA-N	101.149	0.908	0	40	ACAB	in-vitro
O=c1[nH]c2ccccc2n1O	38887834	RNPPCNASSDPHSJ-UHFFFAOYSA-N	150.137	0.567	0	40	ACAB	
NC(=O)c1ccc(O)cc1N	39064818	QKLKEDYLVISGDX-UHFFFAOYSA-N	152.153	0.073	0	40	ACAB	
O=C(O)CC[C@H](O)C(F)(F)F	40546683	ZRKUGOYMESVCEI-VKHMYHEASA-N	172.102	0.774	0	40	ACAB	
CCn1cnnc1[C@H]1CCCNC1	52345253	ZNSVPQLNYYMMGF-QMMMGPOBSA-N	180.255	0.765	0	40	ACAB	in-vitro
CNC(=O)C[C@@H]1CCCNC1	54290484	YUEAQZMQLNSAMR-ZETCQYMHSA-N	156.229	0.122	0	40	ACAB	
Cc1nscc1C(N)=O	57354326	JYTPWHISGHOGEE-UHFFFAOYSA-N	142.183	0.550	0	40	ACAB	
NC[C@@H](CC(=O)O)c1cccnc1	58519472	DOTYFCGIRRDDDU-MRVPVSSYSA-N	180.207	0.599	0	40	ACAB	
O=C(O)[C@H]1CCc2nnc(CF)n21	62709425	GCDZSRDKIUFVIF-SCSAIBSYSA-N	185.158	0.320	0	40	ACAB	
O=C(C1CCCCC1)N1CC(O)C1	62808522	LIGNHJBQQXUQMB-UHFFFAOYSA-N	183.251	0.770	0	40	ACAB	
c1cc([C@H]2CCNC2)ncn1	69638768	XRQBVGZNIDPBSF-ZETCQYMHSA-N	149.197	0.554	0	40	ACAB	
COCC(=O)N1C[C@@H](C)O[C@H](C)C1	70222896	ZBXQSQXCPYTIRB-HTQZYQBOSA-N	187.239	0.269	0	40	ACAB	
CN[C@@H](C(=O)O)[C@H](C)OC(C)(C)C	75579249	KYXQLWFONOUGLB-NKWVEPMBSA-N	189.255	0.863	0	40	ACAB	
NCc1ccnc(O[C@H]2CCOC2)c1	82452620	GVQQUBYWNCZJSW-VIFPVBQESA-N	194.234	0.708	0	40	ACAB	in-vitro
c1n[nH]cc1[C@@H]1CNCCO1	82842387	CGSRUYGJCQXWDO-ZETCQYMHSA-N	153.185	0.071	0	40	ACAB	
c1cc([C@@H]2CNCCCO2)ncn1	82871432	BFRWSJPABZWOEN-VIFPVBQESA-N	179.223	0.528	0	40	ACAB	
CC(=O)c1ncncc1C	85217564	AUPRPAWYCBJUMZ-UHFFFAOYSA-N	136.154	0.988	0	40	ACAB	
O=C(O)[C@@H](F)n1cccn1	88126725	MSCKAZKGYFCKDA-BYPYZUCNSA-N	144.105	0.436	0	40	ACAB	
CCc1nn(C)c(OC)c1C=O	88613708	HKBSTZGNBKPBKY-UHFFFAOYSA-N	168.196	0.804	0	40	ACAB	
C=Cc1cnn(C)c(=O)c1	90505182	JBZMUIBSFQYAEL-UHFFFAOYSA-N	136.154	0.423	0	40	ACAB	
FC1=CCCNC1	95347522	QWDSFLRXTYVJEH-UHFFFAOYSA-N	101.124	0.833	0	40	ACAB	in-vitro
CN(C)C[C@H]1[C@@H](N)C1(C)C	96509627	VJZIVPJSGVTXSZ-NKWVEPMBSA-N	142.246	0.531	0	40	ACAB	
CN1[C@@H]2CC[C@@H]1CC(N)(C(=O)O)C2	102466451	GTHGYQQMJSFMJK-RNFRBKRXSA-N	184.239	0.025	0	40	ACAB	
C[C@H]1C[C@@H]2CC[C@]1(CO)CN2	104119053	KDJLYTHCEGBLIT-XHNCKOQMSA-N	155.241	0.757	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H]1CN	104601192	ZUWRDCWIFSQITP-RITPCOANSA-N	143.186	0.144	0	40	ACAB	
O=C1CC(=O)NC2(CCC2)C1	113807210	BFCONXUGYCTDLJ-UHFFFAOYSA-N	153.181	0.388	0	40	ACAB	in-vitro
N[C@@H]1CCO[C@H]1C(F)(F)F	225764103	JBCNYUBHBUVKSI-QWWZWVQMSA-N	155.119	0.665	0	40	ACAB	
NC[C@H]1CCO[C@@H]1C(F)(F)F	225764633	LUYKBSSNEFAOBI-UHNVWZDZSA-N	169.146	0.913	0	40	ACAB	
N[C@@H]1CCC[C@@H]1OCc1c[nH]cn1	257198215	WJNDBGZSQVCRKB-BDAKNGLRSA-N	181.239	0.806	0	40	ACAB	
O=C1NC[C@@H](COCc2ccco2)O1	267543	MSGSRZFCRYASFN-QMMMGPOBSA-N	197.190	0.905	0	40	ACAB	
Cc1cc(NO)cc(C)[n+]1[O-]	1575228	VIQIOHNBJYZJFQ-UHFFFAOYSA-N	154.169	0.738	0	40	ACAB	
CC(C)COCCC(=O)CO	1683847	DVDWTCNJAVSUJX-UHFFFAOYSA-N	160.213	0.611	0	40	ACAB	
C[C@@]1(C(=O)O)C[C@H]1C(=O)O	4862950	CUXGZYHWQYTLKE-BBIVZNJYSA-N	144.126	0.182	0	40	ACAB	
CC(=O)NCCCn1ccnc1	5900001	WROYMNFAZWHLSZ-UHFFFAOYSA-N	167.212	0.409	0	40	ACAB	
COCCn1cccc1C(=O)O	19802945	GIHQMWUMTWNXCY-UHFFFAOYSA-N	169.180	0.833	0	40	ACAB	
O=C1CCN2CCCC[C@H]12	25879320	GSQLNIVPNDDIHU-SSDOTTSWSA-N	139.198	0.814	0	40	ACAB	in-vitro
NC(=O)c1ccc(NC2CC2)c(N)c1	35330639	JMDXTDXLNHRLGF-UHFFFAOYSA-N	191.234	0.942	0	40	ACAB	
NCCc1cn2cc(F)ccc2n1	36243577	WWBSRRZUWDXHPI-UHFFFAOYSA-N	179.198	0.975	0	40	ACAB	
CN(C)[C@@H](C(=O)O)c1cnn(C)c1	37357506	NKPPQXINFWDOLG-SSDOTTSWSA-N	183.211	0.107	0	40	ACAB	biogenic
COC(=O)[C@H]1CC[C@@H]2O[C@@H]2C1	39283043	QCGKUFZYSPBMAY-LYFYHCNISA-N	156.181	0.727	0	40	ACAB	
NC(=O)c1cccc2c1C(=O)NC2	40379255	LTNBJPASIMOEQG-UHFFFAOYSA-N	176.175	0.029	0	40	ACAB	in-vitro
Nc1ccc2c(c1)CNC(=O)C2	40448831	LLXJPNQWAGNDDN-UHFFFAOYSA-N	162.192	0.441	0	40	ACAB	
N=C(NN)c1cc(F)ccc1F	42038572	FYIGLHMYOQXQIF-UHFFFAOYSA-N	171.150	0.753	0	40	ACAB	in-vitro
O=C(Cc1ccccc1)OC1CNC1	42768734	WMXQZZAXUAHASG-UHFFFAOYSA-N	191.230	0.744	0	40	ACAB	
OC1CCN(C[C@H]2CCNC2)CC1	42783420	KQXILJZGIDNVGJ-VIFPVBQESA-N	184.283	0.053	0	40	ACAB	
O[C@H]1CCN(C[C@@H]2CCCCN2)C1	42783444	AHKKARMWNUMUMD-UWVGGRQHSA-N	184.283	0.195	0	40	ACAB	in-vitro
CCOC(=O)c1[nH]nc(O)c1C	45930156	UZYUEVONCXSOKT-UHFFFAOYSA-N	170.168	0.600	0	40	ACAB	in-vitro
C[C@@H]1CNCCN(C)C1	49660797	SFCRWIPFNLBDHS-SSDOTTSWSA-N	128.219	0.158	0	40	ACAB	
CNC(=O)CN(C)[C@H](C)C1CC1	65575320	FNEMRLPVHLIRMU-SSDOTTSWSA-N	170.256	0.463	0	40	ACAB	
CCOCCCNS(=O)(=O)CC	70223703	YPPVLKIOMQEDRO-UHFFFAOYSA-N	195.284	0.352	0	40	ACAB	
CC(C)[C@@H](N)[C@@]1(O)CCSC1	74308467	SVUJYBIHLSGBQB-HTQZYQBOSA-N	175.297	0.838	0	40	ACAB	
Cc1ccc([C@H](N)CCO)o1	78677449	XCFRGGIJURNRMY-SSDOTTSWSA-N	155.197	0.970	0	40	ACAB	
CN(C[C@@H]1CCCN1CCN)C1CC1	79419038	HLWJDXZLQOARFC-NSHDSACASA-N	197.326	0.504	0	40	ACAB	
COC(=O)c1csc(CO)n1	82046805	JMTCSMYSZIQXSC-UHFFFAOYSA-N	173.193	0.422	0	40	ACAB	
N[C@@H](C[C@@H]1CCCOC1)C(=O)O	82399743	CCXBKWDQBMMIAM-BQBZGAKWSA-N	173.212	0.215	0	40	ACAB	
C[C@H](C(=O)O)c1ncc[nH]1	82410340	AJDNKVINGDHHEY-BYPYZUCNSA-N	140.142	0.598	0	40	ACAB	
O[C@@H]1CCNC2(CC2)C1	82411301	FELCDPIWDBXKIV-ZCFIWIBFSA-N	127.187	0.263	0	40	ACAB	
NC[C@@H]1C[C@@]12CCOC2	82427178	BSESSGRISLUQGE-NKWVEPMBSA-N	127.187	0.372	0	40	ACAB	
OCCn1cc2c(n1)C[C@@H]1CC[C@H]2N1	96510260	HXZZASSBILMVQW-IONNQARKSA-N	193.250	0.225	0	40	ACAB	
Nc1nc(Cl)ns1	104568494	NNSYXNGGEUCWKL-UHFFFAOYSA-N	135.579	0.774	0	40	ACAB	
Cc1noc(N)c1C=O	107073603	WZKWEGOZXYMWND-UHFFFAOYSA-N	126.115	0.378	0	40	ACAB	
C[C@@H]1COCC[C@@H]1CN	107395957	NJEBROTUBZVEGR-RNFRBKRXSA-N	129.203	0.618	0	40	ACAB	in-vitro
O=C(O)[C@]1(F)CCOC1	108280580	BPEYDXDTBSVSCQ-YFKPBYRVSA-N	134.106	0.200	0	40	ACAB	in-vitro
OC[C@@H]1CS1	116082003	RFTGJEJQDSTVSI-GSVOUGTGSA-N	90.147	0.094	0	40	ACAB	
FC(F)CC1CNC1	211612754	FSOJIHYFBLSNPI-UHFFFAOYSA-N	121.130	0.861	0	40	ACAB	
COC(=O)C(F)(F)[C@@H](C)O	219224686	ZUAFVTJNIYIBNF-GSVOUGTGSA-N	154.112	0.176	0	40	ACAB	
N[C@H]1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2	238852669	GZXLJGILLBLYLW-AXMZGBSTSA-N	155.197	0.444	0	40	ACAB	
COC(=O)c1cnn2cccnc12	56262	PDILVKBNCQKWMS-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
NC(=O)c1cc(-c2cccnc2)no1	266280	YXEDYPCDYBFRLT-UHFFFAOYSA-N	189.174	0.836	0	40	ACAB	
NC(=O)c1nc(S)sc1N	1042102	RATXLXUSEOETQE-UHFFFAOYSA-N	175.238	0.113	0	40	ACAB	
NC(=O)NOCc1ccc(F)cc1	1398289	UZYHVHNTUOAYFO-UHFFFAOYSA-N	184.170	0.926	0	40	ACAB	
CC(C)(C)Nc1ccc2nnnn2n1	1440342	LBJTUCQOLVLGFX-UHFFFAOYSA-N	192.226	0.730	0	40	ACAB	
Cc1occ(O)c(=O)c1O	2004458	SSSNQLHKSUJJTE-UHFFFAOYSA-N	142.110	0.359	0	40	ACAB	endogenous,in-man
N[C@@H](CC1=CCCC1)C(=O)O	2560973	MNHWYCRCODAGAH-ZETCQYMHSA-N	155.197	0.899	0	40	ACAB	
C[C@@H]1CC[C@@H](O)[C@H](O)C1	4803802	GAASGTOOMWIDNB-FSDSQADBSA-N	130.187	0.528	0	40	ACAB	
O=c1[nH]nc2c3ccccc3cnn12	13119670	IHHAPVALGHCBMX-UHFFFAOYSA-N	186.174	0.571	0	40	ACAB	
C[C@H]1CC[C@@H](C(=O)O)CN1	13512910	ITWDDDADSFZADI-NTSWFWBYSA-N	143.186	0.459	0	40	ACAB	in-vitro
OCCSc1nnc(S)s1	16136363	NDTLVQUQOLJQPN-UHFFFAOYSA-N	194.306	0.911	0	40	ACAB	
CCNCCCN1CCN(C)CC1	19736976	IVCQNWFWUGMGBJ-UHFFFAOYSA-N	185.315	0.233	0	40	ACAB	
C[C@H]1CCCCN1CCO	19785890	DUAIISPCCJPFDG-QMMMGPOBSA-N	143.230	0.853	0	40	ACAB	in-vitro
COc1cc(O)c2c(c1)CNC[C@@H]2O	24717692	CYPIXIJGBJHXHG-VIFPVBQESA-N	195.218	0.537	0	40	ACAB	
Cc1cccc(=O)n1CCCCN	33513373	QEXOGGCLRXOBDA-UHFFFAOYSA-N	180.251	0.896	0	40	ACAB	in-vitro
OCc1c(F)cnc(F)c1F	34202377	KJTBMWVKJCFLEC-UHFFFAOYSA-N	163.098	0.991	0	40	ACAB	
COc1cccc(S(=O)(=O)O)c1	34496509	CDZWHCZLBLCDFR-UHFFFAOYSA-N	188.204	0.942	0	40	ACAB	
NC(=O)[C@@H]1CC[C@@H]2NCCC[C@H]2C1	36875306	SUWKBFYOTJPEHX-YIZRAAEISA-N	182.267	0.640	0	40	ACAB	
O=C(CNC1CC1)NC[C@@H]1CCCO1	37387038	WLKILPJMVLQHQT-VIFPVBQESA-N	198.266	0.034	0	40	ACAB	
COC(=O)c1ncc(C)[nH]1	39087289	NHUJJUNCSFRDIR-UHFFFAOYSA-N	140.142	0.505	0	40	ACAB	
CSC/C=C/C(=O)O	51858980	GBPDISIWPKOYEX-NSCUHMNNSA-N	132.184	0.990	0	40	ACAB	
COCc1cncc(C(=O)O)c1	60003347	HNOLVYVVGFTNMU-UHFFFAOYSA-N	167.164	0.926	0	40	ACAB	
CNC(=O)[C@H]1CCCOC1	69606219	RREVFVTWVYIPDW-LURJTMIESA-N	143.186	0.159	0	40	ACAB	in-vitro
CC[C@H](O)CCCN	71372439	GWIBVMYPMCXSKP-LURJTMIESA-N	117.192	0.496	0	40	ACAB	in-vitro
Cc1nc(N)ccc1O	72230902	GCMAADAQDHYREX-UHFFFAOYSA-N	124.143	0.678	0	40	ACAB	
CN1C(=O)Nc2cccnc2N1C	72335321	HUXJXMZGRAXIKZ-UHFFFAOYSA-N	178.195	0.910	0	40	ACAB	
CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1N	82164654	FQPREEGHKKSYCL-WCBMZHEXSA-N	196.294	0.982	0	40	ACAB	in-vitro
CC(=O)Nc1nnccc1C	90399303	UETUVCBXLMHOFG-UHFFFAOYSA-N	151.169	0.743	0	40	ACAB	
Cc1ccc(COC[C@@H](O)CN)cc1	95096256	OFAYSJJPLVUVGO-NSHDSACASA-N	195.262	0.831	0	40	ACAB	
O=Cc1c[nH]cc(Cl)c1=O	95773647	ALPNVENFFWNYPU-UHFFFAOYSA-N	157.556	0.841	0	40	ACAB	
CNCC(C)(C)F	96028944	PGSSCKBWEIHNSR-UHFFFAOYSA-N	105.156	0.954	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]2CC[C@@H]1N2	100133769	PZYIEJIXPMWKPS-FXQIFTODSA-N	169.224	0.690	0	40	ACAB	
O=C(O)C12C3[C@H]4C5CC([C@@H]41)[C@@H]2[C@@H]53	104074899	MOOVPWJLDNIYBR-JTKINCOWSA-N	162.188	0.829	0	40	ACAB	
Nc1cc(CO)nn1-c1ccccc1	149785318	KUUDYKGRNGIBPQ-UHFFFAOYSA-N	189.218	0.947	0	40	ACAB	
CC(=O)NC[C@@](C)(O)Cc1ccco1	206610947	XNOUBQPBPQZPII-JTQLQIEISA-N	197.234	0.709	0	40	ACAB	
CCS(=O)(=O)[C@@H]1C[C@H]1C(N)=S	217973089	ZETXHXRYHDLLBT-RFZPGFLSSA-N	193.293	0.096	0	40	ACAB	
NC1C[C@H]2C=C[C@@H](C1)O2	219147692	SAFGOJFBTGCFEN-DGUCWDHESA-N	125.171	0.431	0	40	ACAB	
O=Cc1c(N2CCCC2)nc[nH]c1=O	223442000	OTNURVUBHBGEEL-UHFFFAOYSA-N	193.206	0.183	0	40	ACAB	
CN(C)CCN1CCN[C@H]2CCC[C@@H]21	225715762	JOQAZVHMACWVIE-QWRGUYRKSA-N	197.326	0.374	0	40	ACAB	
O=C1C[C@H](CN2CCCCCC2)CN1	390829413	YKSSWFJFUBWHLJ-JTQLQIEISA-N	196.294	0.999	0	40	ACAB	
Cc1cc(OC[C@H]2CCO2)ncn1	1889071905	XHVZBIDLMUYLHE-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
CCn1ccn2nccc2c1=O	1889108413	CFCRJIPTBUMESN-UHFFFAOYSA-N	163.180	0.516	0	40	ACAB	
COC(=O)[C@@]1(C)CC[C@@H](C)C(=O)O1	1681479	NHAQTKQIRLGWEQ-HZGVNTEJSA-N	186.207	0.891	0	40	ACAB	
COC(=O)CCC(=O)N1CCCCC1	1688001	XQRBMFWQNMKSMX-UHFFFAOYSA-N	199.250	0.952	0	40	ACAB	
CCOC(=O)N1CCC[C@@H](O)C1	1697314	NVDAHZBUGRZLMM-SSDOTTSWSA-N	173.212	0.600	0	40	ACAB	
COc1nc2nonc2nc1OC	2449413	SOELHWFKYPQWOL-UHFFFAOYSA-N	182.139	0.030	0	40	ACAB	
COC(=O)Nc1ccc[n+](C)c1	3304850	JYKGQBIJMQCLKL-UHFFFAOYSA-O	167.188	0.689	0	40	ACAB	
CC1=NN(CCC(=O)O)CC1	4546073	OMGIZEDLXGDIKX-UHFFFAOYSA-N	156.185	0.543	0	40	ACAB	
CCN(CC)[C@@H](C)CO	5848707	FBJITINXSJWUMT-ZETCQYMHSA-N	131.219	0.709	0	40	ACAB	
Cc1cccc(NC(=O)CN)n1	11805349	MLSOWEAUGKXXAU-UHFFFAOYSA-N	165.196	0.287	0	40	ACAB	
CNC(=O)[C@@H]1Cc2ccccc2N1	11920043	BAUHDHWVXAOSEF-VIFPVBQESA-N	176.219	0.769	0	40	ACAB	in-vitro
O=Cc1c(O)cccc1C(=O)O	15217452	OGHSDOFDWLGWKO-UHFFFAOYSA-N	166.132	0.903	0	40	ACAB	in-vitro
CSc1nc(=O)[nH]cc1F	16952036	ZNQJXXSIFASBGD-UHFFFAOYSA-N	160.173	0.631	0	40	ACAB	
CN(N)Cc1cccc(O)c1	19167657	BJJDPKGXTMVSKI-UHFFFAOYSA-N	152.197	0.698	0	40	ACAB	
CC(C)NC(=O)CC1CCNCC1	19507655	KJAFGNGWWWCTSO-UHFFFAOYSA-N	184.283	0.901	0	40	ACAB	
Cc1cc(O)cc([C@H]2CNCCO2)n1	19686701	FIKMOWLWEIFIPV-SNVBAGLBSA-N	194.234	0.757	0	40	ACAB	
CNC(=O)COc1ccc(CN)cc1	22143004	FHHCAEQUMYZSAV-UHFFFAOYSA-N	194.234	0.270	0	40	ACAB	
OCCNCc1cccc(F)c1	26515746	NNDQECFRHRMOST-UHFFFAOYSA-N	169.199	0.908	0	40	ACAB	in-vitro
C1C[C@@H](CNC2CC2)CN1	26898262	ODXGUKYYNHKQBC-SSDOTTSWSA-N	140.230	0.348	0	40	ACAB	
O=C(O)[C@@H](O)c1cccnc1	34121633	CEJOQRNGUDYAKK-LURJTMIESA-N	153.137	0.200	0	40	ACAB	
O=C1CSCSC1	34301702	VIQMKWMHOAWQRG-UHFFFAOYSA-N	134.225	0.993	0	40	ACAB	
C=CC(=O)NC[C@H]1CCCN1CC	36334131	SBEZHOUQIKOFBK-SECBINFHSA-N	182.267	0.773	0	40	ACAB	
Nc1nc2c(s1)C(=O)CC2	36478417	WWCOWASLMPTQDE-UHFFFAOYSA-N	154.194	0.854	0	40	ACAB	
CC[C@H](C)[C@H]1CNCCN1	39952840	ZENDJDOEMBDKCK-JGVFFNPUSA-N	142.246	0.594	0	40	ACAB	in-vitro
CNC[C@@H](N)c1ccccc1	40409082	KJYMPQAJEPMXKR-SECBINFHSA-N	150.225	0.906	0	40	ACAB	
CC(C)n1nc(C(=O)O)ccc1=O	40926122	SZRWSUNUWKCKBR-UHFFFAOYSA-N	182.179	0.522	0	40	ACAB	
OC1CCN(C[C@@H]2CCNC2)CC1	42783419	KQXILJZGIDNVGJ-SECBINFHSA-N	184.283	0.053	0	40	ACAB	
O[C@@H]([C@H]1CCOC1)C(F)(F)F	43367859	WPMRYUXKQGRDQO-WHFBIAKZSA-N	170.130	0.946	0	40	ACAB	in-vitro
COc1cccnc1CCO	44380090	MZBQVMSHCQRSQQ-UHFFFAOYSA-N	153.181	0.625	0	40	ACAB	in-vitro
CCOC(=O)Cc1ccon1	45814002	UBUOGYCODWVHOI-UHFFFAOYSA-N	155.153	0.780	0	40	ACAB	
CCn1cc(C[C@H](C)N)cn1	50542504	SXZIRCIBSMJILX-ZETCQYMHSA-N	153.229	0.793	0	40	ACAB	
CNCCNc1ccccn1	54244732	GHXWDWIQFQJWEQ-UHFFFAOYSA-N	151.213	0.713	0	40	ACAB	
CCOC(=O)[C@@H](CN)C1CCC1	59043963	GVLZJBKJVMDKIT-QMMMGPOBSA-N	171.240	0.925	0	40	ACAB	
N[C@]1(C(F)(F)F)CCOC1	60280086	GCSHUWRZDOUZNN-SCSAIBSYSA-N	155.119	0.667	0	40	ACAB	in-vitro
O[C@@H]1CCO[C@H](C2CCOCC2)C1	69850762	JYBCACTYSAAUPM-ZJUUUORDSA-N	186.251	0.953	0	40	ACAB	
C[C@@H]1[C@@H](C(=O)O)CCN1C	78749506	FBSOOQHWDCAIRW-RITPCOANSA-N	143.186	0.411	0	40	ACAB	in-vitro
CC(C)N(CCN)[C@@H]1CCN(C)C1	79406249	YQORNFZDRJFBSM-SNVBAGLBSA-N	185.315	0.360	0	40	ACAB	
Oc1nc2ccncc2o1	82410893	YKGGWPMONQFUPR-UHFFFAOYSA-N	136.110	0.928	0	40	ACAB	in-vitro
CN(C)C(=O)[C@@H]1CCC[C@@H]1N	82920275	XGTWKADACNXDAF-RQJHMYQMSA-N	156.229	0.202	0	40	ACAB	
CC[C@@H]1CNC[C@@H]1N(C)C	83232699	ACGSCFHVYKRTEB-SFYZADRCSA-N	142.246	0.546	0	40	ACAB	
C[C@@H](C(=O)O)[C@H](O)C(F)(F)F	84332312	TUPUVOWVISMVGN-GBXIJSLDSA-N	172.102	0.630	0	40	ACAB	
C[C@@H]1CC[C@H](CN)O1	88141222	QVDZSYSWFHRVRU-PHDIDXHHSA-N	115.176	0.513	0	40	ACAB	in-vitro
COC(=O)C12CC(CCN1)C2	95743126	VABRIJQPJBDMNS-UHFFFAOYSA-N	155.197	0.302	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](C)CCN1	95924647	UVTHKRCWRWDFDF-NKWVEPMBSA-N	157.213	0.548	0	40	ACAB	
CSCC[C@H](N)CN(C)C	96523881	AUMGPCKVQCHDPY-ZETCQYMHSA-N	162.302	0.628	0	40	ACAB	
CN(C)[C@H]1CC[C@H](N(C)CCN)CC1	100178493	KSALKFYOWHZAIE-PHIMTYICSA-N	199.342	0.750	0	40	ACAB	
O=C1[C@H]2[C@H]3[C@@H](O)[C@@H]4[C@H]5C[C@H]([C@H]2[C@H]35)[C@@H]14	102233121	JNVWBGCXBWEFQC-BBWONXNDSA-N	176.215	0.304	0	40	ACAB	
CCOCC(=O)CC(C)=O	104502670	SSVCOUCWPBSLAE-UHFFFAOYSA-N	144.170	0.571	0	40	ACAB	
CN(C)Cc1c[nH]cn1	104693010	HPBONENNTKTILZ-UHFFFAOYSA-N	125.175	0.471	0	40	ACAB	
CCNC(=S)Nc1ncccn1	196189474	BMCPCVDFJOHHQO-UHFFFAOYSA-N	182.252	0.783	0	40	ACAB	
CCN1C(=O)[C@H](CN)CC[C@@H]1C	217543683	JCXWGVVLSACXNO-YUMQZZPRSA-N	170.256	0.592	0	40	ACAB	
O[C@H]1CNCC12CCCC2	238701529	MQIWJWFLJMNXSH-ZETCQYMHSA-N	141.214	0.511	0	40	ACAB	
CC[C@@H](O)[C@H]1CCCCN1	1692997	VCCAAURNBULZRR-HTQZYQBOSA-N	143.230	0.899	0	40	ACAB	in-vitro
OC1CN(C2CCCCC2)C1	1754581	GPNSPIGRLLHVCN-UHFFFAOYSA-N	155.241	0.996	0	40	ACAB	
CCOC(=O)C(C)(C)n1cncn1	3883114	KEZINXZYOGWBDR-UHFFFAOYSA-N	183.211	0.576	0	40	ACAB	in-vitro
CC1=N[C@@H](C(=O)O)C[C@H]1C	4691875	DQFBEKMAPIHNQV-INEUFUBQSA-N	141.170	0.940	0	40	ACAB	
CN1NC(C)(C)N(C)C1=S	5415312	DBKIGYJIJSFQDX-UHFFFAOYSA-N	159.258	0.389	0	40	ACAB	
COC(=O)[C@@H](C)F	6491528	MHAIQPNJLRLFLO-GSVOUGTGSA-N	106.096	0.517	0	40	ACAB	in-vitro
CNCc1ccc(OCCO)cc1	13731014	YTHUAGMTVFLZJO-UHFFFAOYSA-N	181.235	0.777	0	40	ACAB	
CO[C@@H](CN)C(C)C	14628661	ORBDGFSVVFALPZ-LURJTMIESA-N	117.192	0.616	0	40	ACAB	in-vitro
C1CCN(CCN2CCCNCC2)C1	19362176	ATVGWOPOYPGTTE-UHFFFAOYSA-N	197.326	0.378	0	40	ACAB	
C[C@H]1C[C@@H]1c1nnc(N)o1	19396327	KSMMJYSFGBCAHE-IMJSIDKUSA-N	139.158	0.775	0	40	ACAB	in-vitro
CCC(=O)N1CSC[C@H]1C(=O)O	19423084	YRPJCLHVMRYOQF-YFKPBYRVSA-N	189.236	0.383	0	40	ACAB	in-vitro
CCNC(=S)N1CCC(N)CC1	19894191	IJYQHRXEPWTRSV-UHFFFAOYSA-N	187.312	0.304	0	40	ACAB	
COc1cc(OC)nc(C=O)n1	30678141	RYWHUOXVOLTFRL-UHFFFAOYSA-N	168.152	0.306	0	40	ACAB	in-vitro
CCO[C@@H]1NC(C)(C)CO1	31719750	YMNGJLLTULZTEA-LURJTMIESA-N	145.202	0.705	0	40	ACAB	
C[C@H]1CCCC[C@]1(O)CN	35278952	RZNRQOBLTCHJRS-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	
C[C@@H](O)[C@@H](O)OCc1ccccc1	35626972	FZBNYQKFWNXXPP-SCZZXKLOSA-N	182.219	0.902	0	40	ACAB	
CCN1CCN(CCCCO)CC1	35649806	QNINQNAGDRKECY-UHFFFAOYSA-N	186.299	0.396	0	40	ACAB	in-vitro
O[C@@H]1CCCC[C@H]1N1CCCNCC1	37690840	IODFEYPMPBBGFJ-GHMZBOCLSA-N	198.310	0.585	0	40	ACAB	
CCOC(=O)COc1ncccc1O	39117148	ABMQGSICTIPMKL-UHFFFAOYSA-N	197.190	0.729	0	40	ACAB	
CCOC(=O)Cc1ccncn1	59711904	MYZVJNQHRQQRRV-UHFFFAOYSA-N	166.180	0.582	0	40	ACAB	
COc1ncnc(C(=O)O)c1C	75085378	UHPUIGJRDFQLCP-UHFFFAOYSA-N	168.152	0.492	0	40	ACAB	
NCC(=O)C1CCCC1	78724764	OFEWIJHAUCILQY-UHFFFAOYSA-N	127.187	0.704	0	40	ACAB	
Cc1cc([C@H]2CNCCO2)nc(C)n1	82892847	PZNFYAOVFPNKOI-SNVBAGLBSA-N	193.250	0.754	0	40	ACAB	
C[C@](N)(O)C[C@H]1CCCOC1	91301629	YLZTVIRNPIAHJB-SFYZADRCSA-N	159.229	0.470	0	40	ACAB	
CN(C)CCCO[C@H]1CCCNC1	96510478	RFMQXDSRJTVRCN-JTQLQIEISA-N	186.299	0.707	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@H]1[C@H]2CC(=O)O	100477523	WYGVKCMTVYWSCK-VGRMVHKJSA-N	169.224	0.835	0	40	ACAB	
O=C1[C@H]2CCCN2C(=S)N1C1CC1	101377238	QWZSONKQKCOHIY-SSDOTTSWSA-N	196.275	0.740	0	40	ACAB	
FC1(F)[C@@H]2CCN[C@H]21	106483564	ATRXMQFZLMJKEH-QWWZWVQMSA-N	119.114	0.613	0	40	ACAB	
C[C@@H](O)CN1CCC1	108279881	BSMKNOGJFGNFDB-ZCFIWIBFSA-N	115.176	0.073	0	40	ACAB	
Nc1cccc(S(N)(=O)=O)c1F	169809186	NTRCCBSASFKACK-UHFFFAOYSA-N	190.199	0.055	0	40	ACAB	
CCn1c(C)c(C(=O)O)ccc1=O	218271324	PKGLFVDRIDXODX-UHFFFAOYSA-N	181.191	0.875	0	40	ACAB	
OC[C@H]1[C@H]2CC[C@H]1[C@@H](O)C2	242614835	PJHFJPQXWVYPRM-YWIQKCBGSA-N	142.198	0.386	0	40	ACAB	
O=C1C[C@@H](CN2CCCCCC2)CN1	390829414	YKSSWFJFUBWHLJ-SNVBAGLBSA-N	196.294	0.999	0	40	ACAB	
O=C([C@@H]1CCOC1)N1C[C@H]2C[C@H]1CO2	575607329	NFXNWFURFURSCN-HRDYMLBCSA-N	197.234	0.023	0	40	ACAB	
Cc1ccnc(N2CCNCC2)n1	10716	QMFLDCBHGGRGNY-UHFFFAOYSA-N	178.239	0.195	0	40	ACAB	
C[n+]1cccc(C2(C)OCCO2)c1	1719774	ZZQKOIOFPPHUSS-UHFFFAOYSA-N	180.227	0.731	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H]1c1ccncc1	4222944	HALDKXLCWGGLRJ-DTWKUNHWSA-N	192.218	0.469	0	40	ACAB	in-vitro
Cc1nn2cccnc2c1C(=O)O	4384307	IRJAFYDJCLVTRN-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	in-vitro
C[C@H]1CS[C@@H](C)C(=O)N1	4683510	NSTLWQIRFPUZJP-WHFBIAKZSA-N	145.227	0.626	0	40	ACAB	
CCOC(=O)c1ccc(C=O)[n+]([O-])c1	5461454	XLZDKQJSDCFOFB-UHFFFAOYSA-N	195.174	0.309	0	40	ACAB	
NC[C@@H](O)c1ccc(F)c(F)c1	20283823	CXJWXUGRWAXKAF-MRVPVSSYSA-N	173.162	0.957	0	40	ACAB	in-vitro
CO[C@@H]1CC[C@@H]2N[C@H](C)[C@@H](C)N[C@@H]2C1	22579495	FIIRMXFKHUDFRC-MVCUBJFGSA-N	198.310	0.892	0	40	ACAB	
Cc1cc(O)c(N)c(=O)o1	34286363	SIHJEABMVDRMHV-UHFFFAOYSA-N	141.126	0.236	0	40	ACAB	
C[S@@](=O)c1ccc(CO)cc1	34567323	WNEWOXDCIZAOTR-NSHDSACASA-N	170.233	0.916	0	40	ACAB	
N=c1c(C(=O)O)cnc2ccccn12	35185443	TXLSDYWJMGHLRM-UHFFFAOYSA-N	189.174	0.512	0	40	ACAB	
C[C@H](O)CN1CCC[C@H](C(=O)O)C1	37688187	NNYOABTZLCYYDN-YUMQZZPRSA-N	187.239	0.164	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2CC(=O)[C@H]1C2	39194121	XHNOTHJTHRGVSI-VQVTYTSYSA-N	168.192	0.775	0	40	ACAB	
C[C@@]1(CN)CCCC[C@H]1O	40537849	QLYKVUZCAZHWAG-SFYZADRCSA-N	143.230	0.886	0	40	ACAB	in-vitro
c1cnn([C@H]2CCCNC2)c1	42290496	OVEZWSXZQCHUEP-QMMMGPOBSA-N	151.213	0.808	0	40	ACAB	in-vitro
O=C(O)[C@H]1CC12CCNCC2	49804610	IGWUPWROVTYRES-ZCFIWIBFSA-N	155.197	0.461	0	40	ACAB	in-vitro
CN[C@H]1CCCC[C@@H]1S(C)(=O)=O	54930285	QSOXLKJJIZJVNM-YUMQZZPRSA-N	191.296	0.562	0	40	ACAB	in-vitro
CN(C)c1cnnc(NN)c1Cl	62714274	ZDPAGWXTWXCECK-UHFFFAOYSA-N	187.634	0.482	0	40	ACAB	
C[C@H](CC(=O)N(C)C)[C@H]1CCCN1	72208199	HTTJYNJAVWVPCE-RKDXNWHRSA-N	184.283	0.853	0	40	ACAB	
Cc1cc(N)n([C@H]2CCOC2)n1	74923619	RPHKYMPLGYOPEE-ZETCQYMHSA-N	167.212	0.735	0	40	ACAB	in-vitro
CN1Cc2ncccc2C1=O	80443283	FOCYSKCIZCQTSR-UHFFFAOYSA-N	148.165	0.667	0	40	ACAB	in-vitro
Cn1cc2c(n1)C[C@H](N)CC2	82408043	MRSNTNCWGNMMPQ-SSDOTTSWSA-N	151.213	0.236	0	40	ACAB	
CCC[C@@]1(N)CCOC1	83186770	LDRYAYIINGGLPP-SSDOTTSWSA-N	129.203	0.904	0	40	ACAB	in-vitro
Cc1cc(Cn2nnc(N)c2C)no1	86491629	LKTAGJIQDWKRDB-UHFFFAOYSA-N	193.210	0.513	0	40	ACAB	in-vitro
CN[C@@H]1CCOC[C@@H]1C	95075869	NJGSBSHBWBRWHE-NKWVEPMBSA-N	129.203	0.631	0	40	ACAB	
CC(C)C(=O)N1C[C@H]2NOC[C@@H]2C1	96082169	YZVQCFVQQRULIG-JGVFFNPUSA-N	184.239	0.004	0	40	ACAB	
O=C(O)c1cncc(OC2COC2)c1	98214166	DOMTVKLWSCSYBR-UHFFFAOYSA-N	195.174	0.557	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@H]1[C@H]2C(=O)O	100477520	ADRXIUGRBQVNBG-JWXFUTCRSA-N	155.197	0.444	0	40	ACAB	
CC(=O)O[C@H]1C[C@H]2CC(=O)C[C@H]1N2C	102225603	KGAJUIASUVGIAG-QNSHHTMESA-N	197.234	0.354	0	40	ACAB	
CC(=O)[C@@]12C[C@H]1COC2=O	105571333	VZJKPQWOJIHVMU-FSPLSTOPSA-N	140.138	0.139	0	40	ACAB	
Nc1ccc(OCC(F)(F)F)nn1	126230709	ITGXVIZPXUBMLI-UHFFFAOYSA-N	193.128	1.000	0	40	ACAB	
O=c1ccc2c([nH]1)CCOC2	167792359	ZBSLYFFCCULPLP-UHFFFAOYSA-N	151.165	0.448	0	40	ACAB	
O=C1OC[C@H](COCCCF)O1	169797586	MYZHBDIJQJDDMR-LURJTMIESA-N	178.159	0.898	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2COC[C@H]21	307520086	XHCMKCDMGJXYGI-HSUXUTPPSA-N	142.154	0.354	0	40	ACAB	
OC[C@@H]1CCCc2c[nH]nc2C1	575425801	WYUKYHVOGKIUBI-SSDOTTSWSA-N	166.224	0.897	0	40	ACAB	
NC[C@@]12CCCN1CC(F)(F)C2	575440858	PFUZGLKIGLJUNK-ZETCQYMHSA-N	176.210	0.819	0	40	ACAB	
CC(=C1COC1)[N+](=O)[O-]	575624274	VJPPYCQTDYVJKO-UHFFFAOYSA-N	129.115	0.567	0	40	ACAB	
Cc1nsc(O[C@H]2CCNC2=O)n1	585652615	PXMUWTPFFRFRDN-YFKPBYRVSA-N	199.235	0.114	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@H]1C[C@@H]2CO	1857794553	ZZHOMVRXDCSTCU-BZNPZCIMSA-N	184.235	0.814	0	40	ACAB	
SC1=NNC2(CCCCC2)NN1	568143	KXDXFMWPSKBMES-UHFFFAOYSA-N	186.284	0.545	0	40	ACAB	
CCCCCSC(=O)C(N)=O	1716298	KUNOACRQHUMONW-UHFFFAOYSA-N	175.253	0.922	0	40	ACAB	
C[C@@]12CCC(=O)[C@@H]1O2	1762798	NDTORNYEOXLIFZ-NTSWFWBYSA-N	112.128	0.507	0	40	ACAB	
c1csc(-n2cnnn2)n1	2266593	ZRFLEHCAAWFLHO-UHFFFAOYSA-N	153.170	0.119	0	40	ACAB	
CC(C)(N)[C@@H](O)c1cccnc1	19684177	JVHHQXHLUHAKMU-QMMMGPOBSA-N	166.224	0.852	0	40	ACAB	
Cc1cccc(C[C@@H](N)CO)c1	20268017	LRFALADONHGHFP-SNVBAGLBSA-N	165.236	0.857	0	40	ACAB	in-vitro
C[C@H](O)[C@H](O)/C=C/c1cccc(=O)o1	31166467	HAMNKHJHOZJTEE-LHFUQYOZSA-N	196.202	0.395	0	40	ACAB	biogenic,in-vitro
C=CC(=O)N1CCC[C@@H]1C(=O)OC	34060939	YIGLRRLMAMUSIO-SSDOTTSWSA-N	183.207	0.336	0	40	ACAB	
CCOCc1ncc[nH]1	34440900	XFLFAULFAINCDT-UHFFFAOYSA-N	126.159	0.946	0	40	ACAB	
O=C1SC(=O)[C@H]2[C@H]1[C@@H]1CC[C@H]2O1	35024637	CKSGDNACNWITHQ-JGWLITMVSA-N	184.216	0.580	0	40	ACAB	
N[C@@H]1CCN(Cc2ccncc2)C1	37483520	LJLZTYZVVKWARU-SNVBAGLBSA-N	177.251	0.615	0	40	ACAB	
OCc1nncn1C1CC1	38522638	AUPIIEIFXFMMEN-UHFFFAOYSA-N	139.158	0.105	0	40	ACAB	in-vitro
C[C@]1(CO)CCCO1	39342965	TWICKCMBBYBITR-ZCFIWIBFSA-N	116.160	0.548	0	40	ACAB	
O=C(O)[C@H](NCC1CC1)C1CC1	41047606	FQWCRXMNTADNJV-MRVPVSSYSA-N	169.224	0.849	0	40	ACAB	
C[C@@H]1NCCC[C@H]1O	59751214	YAMQDSQNPDUGGS-NTSWFWBYSA-N	115.176	0.119	0	40	ACAB	
CC[C@@H]1CNCCN1CCOC	68587350	RNIACYVDRCTKJQ-SECBINFHSA-N	172.272	0.317	0	40	ACAB	in-vitro
Cc1[nH]c(=O)ccc1CN	72224796	YYAIDHMMHGAEHQ-UHFFFAOYSA-N	138.170	0.142	0	40	ACAB	
CCOC(=O)C(=O)c1cn[nH]c1	75865296	CDHWEPXBGNAPSE-UHFFFAOYSA-N	168.152	0.156	0	40	ACAB	
CS(=O)(=O)c1ccc(NC=O)cc1	78676540	IUUDCMFVEMKOBT-UHFFFAOYSA-N	199.231	0.658	0	40	ACAB	
CN1CC[C@@H](CN(CCN)C2CC2)C1	79406349	CMUIOXBPTSYABW-SNVBAGLBSA-N	197.326	0.361	0	40	ACAB	
CCN(C[C@H]1CCNC1)C(C)=O	79438084	XEVRUPDFALPPGK-VIFPVBQESA-N	170.256	0.464	0	40	ACAB	
NCc1nccc2nc[nH]c12	82408763	IYGXXYYSZHEPGI-UHFFFAOYSA-N	148.169	0.417	0	40	ACAB	
c1cc([C@@H]2CCNC2)no1	82410676	UPYSXYBXOWPKLL-ZCFIWIBFSA-N	138.170	0.752	0	40	ACAB	
CCc1nc2ccc(C(=O)O)cn2n1	82749731	SZWQLYLJZIHVPK-UHFFFAOYSA-N	191.190	0.990	0	40	ACAB	
Cn1nnc2c1[C@H](C(=O)O)CCC2	82873299	IXZRPTUYDQAXBH-RXMQYKEDSA-N	181.195	0.320	0	40	ACAB	
COC(=O)Cc1ccc(C(=N)N)cc1	83278181	PLCASZGKJGJDJO-UHFFFAOYSA-N	192.218	0.686	0	40	ACAB	
O[C@H]1COC[C@H]1c1ccccn1	85398622	LHBWBYFEMCDXMW-CBAPKCEASA-N	165.192	0.556	0	40	ACAB	
NC(=O)c1cnc(Cl)s1	90585810	QXXORRGGVNFVCV-UHFFFAOYSA-N	162.601	0.895	0	40	ACAB	
Cc1cc(CN2CC[C@H](N)C2)n[nH]1	96523525	LOEVWPGFVIGNBN-QMMMGPOBSA-N	180.255	0.251	0	40	ACAB	
C[C@]1(O)C[C@@H]2C[C@@H]1C[C@@H]2O	100013049	KCMGOCZMLWRHIJ-YWIQKCBGSA-N	142.198	0.528	0	40	ACAB	
COC(=O)[C@@H]1CCC[C@@H](CO)C1	100281974	JNCPTEDQFZOIHX-HTQZYQBOSA-N	172.224	0.958	0	40	ACAB	
CC1(C)[C@H]2CC[C@@](N)(C2)[C@@H]1N	102949897	QBNSDCDYOGZSDP-LKEWCRSYSA-N	154.257	0.851	0	40	ACAB	
NCC1(CF)CC1	107262837	SEGLGKJDVQQUQU-UHFFFAOYSA-N	103.140	0.695	0	40	ACAB	in-vitro
CSc1cc(N)nn1C	107323051	QHMYMNBTCYZELV-UHFFFAOYSA-N	143.215	0.724	0	40	ACAB	in-vitro
Cc1nn(C)c2ccnc(N)c12	202483074	JETUWHFPHRVNLD-UHFFFAOYSA-N	162.196	0.859	0	40	ACAB	
COCCc1ccc(C(=O)O)[nH]1	226031051	YUNTZRJPHAHUJP-UHFFFAOYSA-N	169.180	0.902	0	40	ACAB	
O=C1CC(=O)c2cc(O)ccc2O1	230516512	LMVZAHFHIMPNRZ-UHFFFAOYSA-N	178.143	0.884	0	40	ACAB	
Cn1cccc1[C@@H]1CNC[C@H]1CO	409424280	XWBFZZXPQGKHSW-DTWKUNHWSA-N	180.251	0.320	0	40	ACAB	
Nc1ccnn1C(F)F	584907522	IAKBSJZLDNEVKT-UHFFFAOYSA-N	133.101	0.860	0	40	ACAB	
COc1ccnc(N2CC[C@H](O)C2)n1	591079319	JUVHRQDOADARNM-ZETCQYMHSA-N	195.222	0.056	0	40	ACAB	
C[C@H](N)[C@H](O)c1ccc(O)cc1	154799	JAYBQRKXEFDRER-RCOVLWMOSA-N	167.208	0.773	0	40	ACAB	biogenic,in-vitro
CCCC(=O)OCCN(C)C	1736020	NCOVMJHPLAYTJS-UHFFFAOYSA-N	159.229	0.891	0	40	ACAB	
CC(=O)CCn1ccnc1	5480858	PWEPJVBKAXVQLX-UHFFFAOYSA-N	138.170	0.862	0	40	ACAB	
OC[C@@H](O)COc1ccc(F)cc1	6512589	AKWLXYPVWJFZMG-MRVPVSSYSA-N	186.182	0.558	0	40	ACAB	
O=C(O)/C=C\C(=O)N1CCCCC1	12416506	LNEPTWPSDGUMLS-PLNGDYQASA-N	183.207	0.640	0	40	ACAB	
C1C[C@H](OCC2CC2)CN1	14631987	KUKDIWYMSLUVLQ-QMMMGPOBSA-N	141.214	0.775	0	40	ACAB	in-vitro
Nc1cc[nH]c(=O)c1Br	14982016	RBRLANDXJKWOLB-UHFFFAOYSA-N	189.012	0.720	0	40	ACAB	in-vitro
CC(C)COC[C@H](O)CO	16575313	XGHAAJWWNQHCQI-SSDOTTSWSA-N	148.202	0.012	0	40	ACAB	
C[C@@H]1S[C@H](C)C(=O)NC1=O	17244079	ZIYLSVGYVXYZTA-ZXZARUISSA-N	159.210	0.153	0	40	ACAB	
Cn1c(=O)ccc2c(=O)[nH]ccc21	26459771	MNDNOLMFGILJIO-UHFFFAOYSA-N	176.175	0.227	0	40	ACAB	
Cc1nc(C(N)=S)co1	30677881	IWWCFZYMVZDVHG-UHFFFAOYSA-N	142.183	0.617	0	40	ACAB	
COC(=N)N(C)C	35270628	ZZOOEKIAKNNODL-UHFFFAOYSA-N	102.137	0.129	0	40	ACAB	
O=S(n1ccnc1)n1ccnc1	36420117	CNJBTSUNQWPABV-UHFFFAOYSA-N	182.208	0.055	0	40	ACAB	
Cc1c(NN)cccc1C(=O)O	38804422	KKAVZGLBDJOWNF-UHFFFAOYSA-N	166.180	0.979	0	40	ACAB	
Oc1ncc(F)c(Cl)n1	39053453	DDNCSZUKPVXJAW-UHFFFAOYSA-N	148.524	0.975	0	40	ACAB	
Cc1cnc(CO)n1C	39077472	BJHATSCXXDIEIF-UHFFFAOYSA-N	126.159	0.221	0	40	ACAB	
C[C@H]1CCCCN1CC(=O)N(C)C	41362576	ASZORCMRTYJNPV-VIFPVBQESA-N	184.283	0.949	0	40	ACAB	
Cc1noc(CNC(=O)C2CC2)n1	44226770	JNTKEOBOJHSFER-UHFFFAOYSA-N	181.195	0.404	0	40	ACAB	
Clc1ncnc2c1CCNCC2	51951707	SHBHZQHQQIQMOD-UHFFFAOYSA-N	183.642	0.818	0	40	ACAB	
COC[C@]1(C)C[C@H]1N	53199854	HZCQEAXWMHMMJT-RITPCOANSA-N	115.176	0.370	0	40	ACAB	
Cn1cnnc1CCCC(=O)O	54497621	RYAIYMXCQWJRFW-UHFFFAOYSA-N	169.184	0.222	0	40	ACAB	
C[C@@H]1NCC[S@](=O)[C@@H]1C	68576416	JYHRQKWTPCFPJR-CCGCGBOQSA-N	147.243	0.115	0	40	ACAB	in-vitro
O=C(O)c1cnn(C[C@@H]2CCOC2)c1	68954960	UQKYQQWGJAWMGD-ZETCQYMHSA-N	196.206	0.618	0	40	ACAB	
c1cnnc(C[C@H]2CNCCOC2)c1	72344488	MOZHXMDYNRXULO-VIFPVBQESA-N	193.250	0.255	0	40	ACAB	
O=C(O)c1cn(-c2ccncc2)nn1	83966463	DCPTVQHCFWHXTH-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
O[C@@H]1CCCc2[nH]cnc21	88189664	DOJPIIWNSVOZGM-ZCFIWIBFSA-N	138.170	0.779	0	40	ACAB	
Cn1c2c(ccc1=O)C[C@H](N)CC2	96260630	KWEFPBYJASXXHR-MRVPVSSYSA-N	178.235	0.201	0	40	ACAB	
C[C@@H]1Oc2ncccc2[C@H]1O	97463369	XMAKKSZPTPYUKA-FSPLSTOPSA-N	151.165	0.896	0	40	ACAB	
Cc1cc(S(N)(=O)=O)cnc1C	98175552	BIIMLGIQAWOZBZ-UHFFFAOYSA-N	186.236	0.346	0	40	ACAB	
C[C@@H]1OCC[C@]12CNCCO2	98210100	QFQKSHBHJGQPPT-YUMQZZPRSA-N	157.213	0.154	0	40	ACAB	in-vitro
N[C@@H](C(=O)O)[C@@H]1C[C@H]2C=C[C@H]1C2	100913915	IHDSFYHRZSBSGS-RULNZFCNSA-N	167.208	0.611	0	40	ACAB	
CO[C@H]1CN[C@H](C)C1	104604941	NEISDEAQLMENHN-PHDIDXHHSA-N	115.176	0.383	0	40	ACAB	
F[C@H]1[C@@H]2CNC[C@H]12	114815077	GZDUFGFBYSRRBS-SCDXWVJYSA-N	101.124	0.174	0	40	ACAB	
c1nc(N2CCCC2)nc2c1CNC2	132290820	QEGDBTBJSBSBCD-UHFFFAOYSA-N	190.250	0.680	0	40	ACAB	
OCCCC[C@H]1CN1	169804328	OGKXDOCALDUGCH-LURJTMIESA-N	115.176	0.121	0	40	ACAB	
NC1CCC(F)(CO)CC1	215074874	HKHCXCOCGDYAMX-UHFFFAOYSA-N	147.193	0.588	0	40	ACAB	
Cn1cc(C[C@@H]2C[C@@H]2C(=O)O)cn1	217825739	AIIRXJYPMXQGOH-SFYZADRCSA-N	180.207	0.683	0	40	ACAB	
CC1CCN([C@H]2COC[C@@H]2O)CC1	238210544	RCCKEXCZNAREFD-UWVGGRQHSA-N	185.267	0.478	0	40	ACAB	
C[C@H](O)C(=O)N[C@H]1CSC1(C)C	306224418	DJKZVUYEPIRJKK-WDSKDSINSA-N	189.280	0.377	0	40	ACAB	
Cc1cc2nc(N)n[n+]([O-])c2cc1C	1613457	YAPMVAUXOLBROP-UHFFFAOYSA-N	190.206	0.462	0	40	ACAB	
CC(C)(C)N1CC(C(=O)O)C1	1660109	ZGSRKHYILVKXGN-UHFFFAOYSA-N	157.213	0.801	0	40	ACAB	
C[C@H]1C=CC(=O)O1	1718609	BGLUXFNVVSVEET-BYPYZUCNSA-N	98.101	0.488	0	40	ACAB	endogenous,in-man
CCCCCCS(=O)(=O)CCO	4753650	LVRBDFVNTRNNGM-UHFFFAOYSA-N	194.296	0.974	0	40	ACAB	
CCC(CC)NS(C)(=O)=O	5501634	PJNOMQBBLJOORS-UHFFFAOYSA-N	165.258	0.724	0	40	ACAB	
CC(C)NCC(=O)N(C)C	19277555	KVNJLJNUTXPTPB-UHFFFAOYSA-N	144.218	0.073	0	40	ACAB	
O=C(NCC1CC1)[C@@H]1CCCNC1	19411462	LISFHWSTVXRTSU-SECBINFHSA-N	182.267	0.512	0	40	ACAB	in-vitro
CCc1c(N)cnn1C	26545518	LTBJIMCRWXQMMM-UHFFFAOYSA-N	125.175	0.565	0	40	ACAB	
NC12C3C4C1C1C2C3C41F	34075427	RKVGEDJDMZPBCE-UHFFFAOYSA-N	137.157	0.157	0	40	ACAB	
CC[C@H]1C[C@@H](C(C)=O)C(=O)O1	34617768	KRCFMTREVNAMCY-BQBZGAKWSA-N	156.181	0.917	0	40	ACAB	
O=C(O)C(=O)C1CCOCC1	38234648	JCHGXZYMFMXIQH-UHFFFAOYSA-N	158.153	0.067	0	40	ACAB	
Cc1nc2c(o1)CNC2	38540541	IRZLXFBTKJAMFO-UHFFFAOYSA-N	124.143	0.586	0	40	ACAB	
C[C@H](N)C(=O)OC1CCC1	39072796	HEEMEYWHDTVJBL-YFKPBYRVSA-N	143.186	0.429	0	40	ACAB	
Cc1c(O)c(=O)ccn1CCN(C)C	40847970	BWBVRGRDYWQFRK-UHFFFAOYSA-N	196.250	0.424	0	40	ACAB	
NCc1cccc(-c2nnc[nH]2)c1	42040791	AUKXMWCZHJEYEQ-UHFFFAOYSA-N	174.207	0.930	0	40	ACAB	in-vitro
Nc1ccnc(C2CCOCC2)n1	44122314	HUFXKJVKRFXSCU-UHFFFAOYSA-N	179.223	0.953	0	40	ACAB	in-vitro
N[C@H]1C[C@H]1C1CC1	51690975	SZVQRCAIAVDYOF-WDSKDSINSA-N	97.161	0.744	0	40	ACAB	
NC[C@]1(CO)C[C@H]1c1ccco1	62713775	FPCPNCAAOJSGLH-CBAPKCEASA-N	167.208	0.704	0	40	ACAB	
CC(C)c1nc(CN)c[nH]1	62820772	DLICJYJVGOAGEB-UHFFFAOYSA-N	139.202	0.992	0	40	ACAB	
CC(=O)N1CCO[C@@H](C)[C@H]1C	74835079	LQFONBWEVQJMTP-RQJHMYQMSA-N	157.213	0.642	0	40	ACAB	
Cc1cnc(C(=N)N)s1	75847713	XXVZKSAHUNVNAQ-UHFFFAOYSA-N	141.199	0.736	0	40	ACAB	
O=C(O)[C@H](O)CC1CCC1	78753420	MBTPZRPSKKTNQC-ZCFIWIBFSA-N	144.170	0.622	0	40	ACAB	
NC(=O)OC1CCOCC1	81915171	FMCPHGPMGDIHMK-UHFFFAOYSA-N	145.158	0.261	0	40	ACAB	
Nc1nnc(C(=O)N2CCCC2)s1	87696853	QKBSBVOFJCRAOR-UHFFFAOYSA-N	198.251	0.356	0	40	ACAB	
O=C(O)c1cnn(C2COC2)c1	95919542	HBZDAQAXRCGWBI-UHFFFAOYSA-N	168.152	0.153	0	40	ACAB	
O=C1CSC(=O)N1[C@@H]1CCNC1	96034703	NSMFKWBTMPTRPZ-RXMQYKEDSA-N	186.236	0.044	0	40	ACAB	
C[C@@]1(O)C[C@@H]2C[C@@H]1C[C@@H]2O	100013050	KCMGOCZMLWRHIJ-FKSUSPILSA-N	142.198	0.528	0	40	ACAB	
OCC1C[C@@H]2CC[C@@H](C1)C2O	103698045	OVWQTJOCKIUIQX-QXNPHUFVSA-N	156.225	0.776	0	40	ACAB	
O=C(CO)c1cccs1	105284067	RWYQCSIKKZSICV-UHFFFAOYSA-N	142.179	0.923	0	40	ACAB	
C[C@]1(c2cccnc2)CNCCO1	108291977	WBACVUKAHZXQOW-SNVBAGLBSA-N	178.235	0.917	0	40	ACAB	
CN(C)C(=O)[C@H](N)Cc1ccccn1	205673536	PYBJXLNCLBGORP-SECBINFHSA-N	193.250	0.040	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2CC(=O)[C@@H]1C2	215965155	XHNOTHJTHRGVSI-FSDSQADBSA-N	168.192	0.775	0	40	ACAB	
NC[C@@H]1C[C@H]1[C@@H]1CCCO1	227051917	ACVLNHCGIPDVNU-RNJXMRFFSA-N	141.214	0.760	0	40	ACAB	
C[C@@H]1C[C@@H]2CNCC[C@H]2O1	252516893	XPIMHZZYRMKPNT-BWZBUEFSSA-N	141.214	0.773	0	40	ACAB	
CC(=O)N1CCN(CCF)CC1	307754609	ZUUFGFCTLJVPRA-UHFFFAOYSA-N	174.219	0.120	0	40	ACAB	
O[C@@H]1CC[C@@H]1NCC1CC1	575537331	GZDYWHBGPAOHQG-JGVFFNPUSA-N	141.214	0.509	0	40	ACAB	
CC(C)N1C(=O)CNC1=S	77041	PBPVWMVMZXZYIE-UHFFFAOYSA-N	158.226	0.112	0	40	ACAB	
Cc1cc(C)n(C)c(=O)n1	401963	DFIRQBAOBSARLW-UHFFFAOYSA-N	138.170	0.397	0	40	ACAB	
CN(C)C(=S)SCC(N)=O	1600099	YVDBHZMPCSXUHG-UHFFFAOYSA-N	178.282	0.051	0	40	ACAB	
C[C@@H]1CCCC[C@]1(N)C(=O)O	1671084	CGJBDGZSTFAYRN-HTRCEHHLSA-N	157.213	0.979	0	40	ACAB	biogenic,in-vitro
Cc1nc2nccnc2[nH]1	1761937	JIHDDMXKBQBWHG-UHFFFAOYSA-N	134.142	0.661	0	40	ACAB	
CC(C)C[C@@H](NC(=O)CF)C(=O)O	2046624	FGSSBGIRQKZVQS-ZCFIWIBFSA-N	191.202	0.571	0	40	ACAB	
CC(C)C[C@@H](N)[C@H](O)CC(=O)O	2598924	DFVFTMTWCUHJBL-RNFRBKRXSA-N	175.228	0.195	0	40	ACAB	
C[C@H]1C[C@@H](C(=O)O)N[C@@H]1C	4683409	KXOFWLUIYMOGME-JKUQZMGJSA-N	143.186	0.458	0	40	ACAB	
C=CC(=O)N1CCCC1	5157526	WLPAQAXAZQUXBG-UHFFFAOYSA-N	125.171	0.795	0	40	ACAB	in-vitro
CCCN1CCC(=O)NC1=S	5555020	SOOBNDGDTQFVDL-UHFFFAOYSA-N	172.253	0.503	0	40	ACAB	
CC[C@H](C)N1CCN(CCO)CC1	22787018	QCHFTLQCZUMQKJ-JTQLQIEISA-N	186.299	0.395	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@H]1NC1CC1	23095503	ANEKSJWJXYULHM-HTQZYQBOSA-N	140.230	0.618	0	40	ACAB	
Cn1ncc2c(=O)cc[nH]c21	32919028	IHDSLGMLCFSPFI-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	
COCC(=O)N1CCC[C@@H](C)C1	33023561	QLLSZKNSYAYIML-MRVPVSSYSA-N	171.240	0.891	0	40	ACAB	
CCCC[C@H](N)[C@H](C)O	34467463	NZNMGQIZVLTFIQ-BQBZGAKWSA-N	131.219	0.885	0	40	ACAB	
Cc1noc(C)c1CC(=O)N(C)C	39969220	KOTCNCSLRZCYIA-UHFFFAOYSA-N	182.223	0.922	0	40	ACAB	
NC(=O)COC[C@H]1CCCCO1	43639379	RCRKDMHDMUBJGP-SSDOTTSWSA-N	173.212	0.057	0	40	ACAB	
CN(C)c1cccc(CN)n1	51396487	WSDSLOJOKKCEHE-UHFFFAOYSA-N	151.213	0.606	0	40	ACAB	in-vitro
CN[C@@H](C)[C@@H](C)S(C)(=O)=O	54930330	SFQYXJFZOHIBIU-NTSWFWBYSA-N	165.258	0.027	0	40	ACAB	in-vitro
CCOC(=O)c1ncc(N)cc1OC	66055038	ZMHAZQHWYXRMSM-UHFFFAOYSA-N	196.206	0.849	0	40	ACAB	
O=C(O)[C@H]1CNC[C@H](F)C1	79036295	ABCIBAVERQIFAT-RFZPGFLSSA-N	147.149	0.019	0	40	ACAB	
c1[nH]nc2c1CNCCC2	82410741	AIUMEPRKJIXLOS-UHFFFAOYSA-N	137.186	0.446	0	40	ACAB	
C=CC(=O)N1CCN(C)C(=O)C1(C)C	87289215	DZJJDSKAOKWACH-UHFFFAOYSA-N	196.250	0.252	0	40	ACAB	
CN[C@H]1CNCC[C@H]1C	95627684	MGQFIZCZIYDUSZ-RQJHMYQMSA-N	128.219	0.204	0	40	ACAB	
Cc1cc2ncc3c(n2n1)CCNC3	95908660	BIZHUZDBEIGYLH-UHFFFAOYSA-N	188.234	0.683	0	40	ACAB	
CC1=NNC(=O)[C@]1(C)Cl	96300080	WUNZPENTCVRFHU-RXMQYKEDSA-N	146.577	0.490	0	40	ACAB	in-vitro
CCc1[nH]c(=O)ccc1C(=O)OC	96510658	BTEKMVNOLHIBRS-UHFFFAOYSA-N	181.191	0.724	0	40	ACAB	
OCc1ccc(O)c(CO)c1O	96515883	ITDJJWRFWYWUBJ-UHFFFAOYSA-N	170.164	0.082	0	40	ACAB	
CCOC(=O)/C=C(/C)NC(N)=O	100037942	RVXCSDJLRCXJCN-PLNGDYQASA-N	172.184	0.122	0	40	ACAB	
O=C(O)C1C[C@H]2COC[C@H](C1)C2O	103707658	CFHQYNSNMQHTBO-BWWPFHEWSA-N	186.207	0.105	0	40	ACAB	
Cn1nc2c(c1C=O)CCC2	107300540	FKEXIEJTCIPBAX-UHFFFAOYSA-N	150.181	0.721	0	40	ACAB	
CC(=O)N1[C@H]2CC[C@@H]1C[C@@H](N)C2	150319356	FBCWQRRMRIKGKS-PSVAKVPMSA-N	168.240	0.487	0	40	ACAB	
NC(=O)[C@@H]1CCO[C@@H]1C(F)F	225755190	YCDOLUCSKSODAN-DMTCNVIQSA-N	165.139	0.142	0	40	ACAB	
C[C@@H]1CC[C@H]1C(=O)N1CCCNCC1	252492047	MBKPKFZFDDEVHC-NXEZZACHSA-N	196.294	0.854	0	40	ACAB	
CC(C)N1C(=O)[C@@H](N)C12CCOCC2	256053805	SXQBYAUWTWKSLO-MRVPVSSYSA-N	198.266	0.114	0	40	ACAB	
NCCOc1ccc(CC(N)=O)cc1	4110045	RJHOBUHNUIBRHM-UHFFFAOYSA-N	194.234	0.052	0	40	ACAB	
C[C@@H]1CN(N=O)[C@H](C)CN1N=O	4900594	ZDRKXNMKZRFCCW-PHDIDXHHSA-N	172.188	0.744	0	40	ACAB	
CCOC(=O)CC(=O)C1CCNCC1	8700372	XYUGXVXOPAJQKJ-UHFFFAOYSA-N	199.250	0.508	0	40	ACAB	
NCCC(=O)Nc1cccnc1	19261476	DDVXMLOGLVCVFO-UHFFFAOYSA-N	165.196	0.369	0	40	ACAB	
CO[C@@H]1CCCC[C@@H]1N	19274887	NBWFBXBZOBXMHO-NKWVEPMBSA-N	129.203	0.903	0	40	ACAB	
COC(=O)c1noc(C)n1	19999531	VTVKCTLIAIEYQX-UHFFFAOYSA-N	142.114	0.165	0	40	ACAB	
N[C@H]1CCCc2n[nH]cc21	20439232	RMKSYSZDGNFLNL-LURJTMIESA-N	137.186	0.746	0	40	ACAB	
N[C@@H]1CCC[C@@H]1N1CCOCC1	22002035	FBNNRVHRAAGBMX-BDAKNGLRSA-N	170.256	0.198	0	40	ACAB	
CCCc1cc(N)n(C)n1	26511806	MBEYCURLTGQATH-UHFFFAOYSA-N	139.202	0.955	0	40	ACAB	in-vitro
CNCc1cc(-c2cnn(C)c2)on1	26545454	IYQIBHWXVNPHPS-UHFFFAOYSA-N	192.222	0.795	0	40	ACAB	
CN(C)c1cncnc1	32146700	JWVNPUBYKCSIKR-UHFFFAOYSA-N	123.159	0.543	0	40	ACAB	
CN1CCC[C@@H](C2OCCO2)C1	34091009	PDZDWPHCSFLQAB-MRVPVSSYSA-N	171.240	0.701	0	40	ACAB	in-vitro
CCOC(=O)CCNCCN(C)C	36667768	QOSVHTVXSROJBX-UHFFFAOYSA-N	188.271	0.091	0	40	ACAB	
CCOc1ccc([C@H](N)C(N)=O)cc1	37460232	ZXPYNPILWSFTQE-VIFPVBQESA-N	194.234	0.570	0	40	ACAB	
CCC[C@](C)(NC)C(N)=O	37869744	CWMAZCROEQJKRS-ZETCQYMHSA-N	144.218	0.250	0	40	ACAB	
C[C@@](N)(CO)C1CC1	38124543	WDHUVSBQEHYCBZ-ZCFIWIBFSA-N	115.176	0.106	0	40	ACAB	in-vitro
O=C(O)[C@H]1C[C@@H]1c1cnc[nH]1	39066157	WQKPAJNMNYFENC-WHFBIAKZSA-N	152.153	0.598	0	40	ACAB	
O=C(O)c1cnc(C2CC2)[nH]c1=O	40162968	MXHHAGWGXAVVGK-UHFFFAOYSA-N	180.163	0.346	0	40	ACAB	in-vitro
CCCOCCO[C@@H]1CCNC1	42776108	RZCDRMBJMUZIIP-SECBINFHSA-N	173.256	0.792	0	40	ACAB	
C[C@@H]1CNCCN1CC(C)(C)O	54374502	MIAMZJKMKXIIKX-MRVPVSSYSA-N	172.272	0.051	0	40	ACAB	in-vitro
O[C@H]1CCN(c2ccc(Cl)nn2)C1	61707632	FQPKMXPPMDKWII-LURJTMIESA-N	199.641	0.701	0	40	ACAB	
O[C@H]1CCN(CC(F)(F)F)C1	61708109	CBOOVKDKSNRMRF-YFKPBYRVSA-N	169.146	0.615	0	40	ACAB	in-vitro
Cn1c(=O)oc2cc(N)c(F)cc21	71481997	BJNQXRSVCNWOFN-UHFFFAOYSA-N	182.154	0.853	0	40	ACAB	
CC(C)n1nccc1NC(=O)CCN	72220463	PRNKDNVVPXUEAK-UHFFFAOYSA-N	196.254	0.751	0	40	ACAB	
CNC1CC(C(=O)O)C1	74942213	PUCIFWNOVLZUQE-UHFFFAOYSA-N	129.159	0.069	0	40	ACAB	in-vitro
C1C[C@@H]2COC[C@H]2CN1	76571559	NTEWESQMWWIQDQ-RNFRBKRXSA-N	127.187	0.242	0	40	ACAB	
CN(C)[C@@H]1CCCC[C@H]1NCCO	79405837	BAALHHIHXVSXPP-NXEZZACHSA-N	186.299	0.441	0	40	ACAB	
O[C@H]1CCNC2(CC2)C1	82411302	FELCDPIWDBXKIV-LURJTMIESA-N	127.187	0.263	0	40	ACAB	
CC[C@@H](C)C(=O)CN	83553793	QOKXYVJYHYJANH-RXMQYKEDSA-N	115.176	0.560	0	40	ACAB	
C[C@H](C(=O)O)[C@@H](O)C(F)(F)F	84332314	TUPUVOWVISMVGN-STHAYSLISA-N	172.102	0.630	0	40	ACAB	
COCCOc1ncc(C(=O)O)cn1	85652940	SSDDJOKUMZASGW-UHFFFAOYSA-N	198.178	0.200	0	40	ACAB	
NC1=NC[C@H](Cc2ccccc2)N1	86457871	OZKGTJHTWRZQLA-VIFPVBQESA-N	175.235	0.516	0	40	ACAB	
NC1(c2nnc[nH]2)CCC1	88049518	BRNZLQVEWVJDIY-UHFFFAOYSA-N	138.174	0.143	0	40	ACAB	in-vitro
CO[C@H](CCSC)C(=O)O	90557172	WICHYTQYSBNZQN-RXMQYKEDSA-N	164.226	0.839	0	40	ACAB	
O=C1CCC[C@@H]1[C@H]1COCCN1	95347990	BUJQGAAPMDUOQV-HTQZYQBOSA-N	169.224	0.344	0	40	ACAB	in-vitro
CCn1nccc(C(=O)OC)c1=O	96517601	UYDAMAWXSBVKBW-UHFFFAOYSA-N	182.179	0.050	0	40	ACAB	
C[C@H]([C@@H](N)C1CC1)S(C)(=O)=O	96524810	GNTXEGLLXMSUOA-IYSWYEEDSA-N	177.269	0.157	0	40	ACAB	
Cc1cc(=O)n2nc[nH]c2c1	101008617	VLZYFKSIVQROCE-UHFFFAOYSA-N	149.153	0.331	0	40	ACAB	in-vitro
Cc1nc2ccc(N)cc2n1CCO	223768215	GFDNUAHDGQLFPM-UHFFFAOYSA-N	191.234	0.919	0	40	ACAB	
C[C@]12CC[C@H](O)[C@H](CN1)C2	225797131	NBFJGLBJKQMASU-BIIVOSGPSA-N	141.214	0.509	0	40	ACAB	
c1cnc(C[C@H]2CCNC2)cn1	230458905	HLFSEGNEHMFVDL-MRVPVSSYSA-N	163.224	0.629	0	40	ACAB	
NS(=O)(=O)[C@@H]1C[C@H]2CC[C@H]1C2	238853319	JACBAHDRSTWZNH-LYFYHCNISA-N	175.253	0.464	0	40	ACAB	
C[C@H](CN)[C@]1(O)CCN2CC[C@H]1C2	252955355	JQUQKACDPAHWFB-KXUCPTDWSA-N	184.283	0.038	0	40	ACAB	
CC1(C)[C@H](N)C[C@@]1(C)O	404845035	PVHDDOZUEQJZPH-IYSWYEEDSA-N	129.203	0.495	0	40	ACAB	
O=C1N=CN=C2CCOC[C@@H]12	575435721	VEVLZEQQYHKAAC-RXMQYKEDSA-N	152.153	0.032	0	40	ACAB	
CSc1nc2c(N)ncnc2[nH]1	529134	FEVUWFPPXQJXFN-UHFFFAOYSA-N	181.224	0.657	0	40	ACAB	
CO[C@H](C)COC(C)=O	1842265	BTZVKSVLFLRBRE-RXMQYKEDSA-N	132.159	0.584	0	40	ACAB	in-vitro
NCC[C@H]1CCCN1	3786629	MCULVESJRLLZOP-ZCFIWIBFSA-N	114.192	0.087	0	40	ACAB	
NC(=O)c1sc2nnccc2c1N	3847009	FDZZBIMAFOTVMT-UHFFFAOYSA-N	194.219	0.372	0	40	ACAB	
CC(=O)OC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)C2	4972843	MTLQWDGZSFDTLO-AATLWQCWSA-N	184.235	0.957	0	40	ACAB	
C1C[C@H]2CN[C@@H]1C2	5191655	GYLMCBOAXJVARF-RITPCOANSA-N	97.161	0.758	0	40	ACAB	
COC(=O)C(=O)CC(=O)C(C)(C)C	5292612	POITUNMGPFESML-UHFFFAOYSA-N	186.207	0.734	0	40	ACAB	
CC[C@@H]1CNC(=O)C[C@@H]1CC(=O)OC	5809765	NEELWIRTFMLGCA-HTQZYQBOSA-N	199.250	0.712	0	40	ACAB	
CC[C@@H]1C[C@@]1(N)C(=O)O	5923459	RLHIWMRQDUCBDO-XINAWCOVSA-N	129.159	0.198	0	40	ACAB	in-vitro
CCCC12CNCC(C)(CNC1)[C@@H]2O	13722495	MMZAFWCXLNNEHM-WHXUTIOJSA-N	198.310	0.347	0	40	ACAB	
C[C@@]12CCC[C@@H](O)[C@@H]1O2	17124826	YXTCGMZRVAMAJM-DSYKOEDSSA-N	128.171	0.689	0	40	ACAB	
CCNC(=O)[C@@H]1CCC[C@H](C)N1	19422766	QQCXTFFBRASOFU-YUMQZZPRSA-N	170.256	0.653	0	40	ACAB	
COCCSCCN	19486516	YMWKGGLSUMXMFZ-UHFFFAOYSA-N	135.232	0.325	0	40	ACAB	
Nc1cnn(Cc2cccnc2)c1	19810550	KPFPBSVHCXXCJM-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	
NC(=S)CCN1CCOC1=O	19841317	SULKXIVKCYZPHN-UHFFFAOYSA-N	174.225	0.115	0	40	ACAB	in-vitro
C[C@@H]1Cc2c(N)nn(C)c2NC1=O	26422025	SPCIDKIXSSLIAR-SCSAIBSYSA-N	180.211	0.133	0	40	ACAB	
CCc1nc(C(=O)O)c[nH]1	26895975	NRIUQHNTFFNDMW-UHFFFAOYSA-N	140.142	0.670	0	40	ACAB	in-vitro
CCN[C@H](C)CC(=O)O	35747442	NKDCZZABOMHICR-RXMQYKEDSA-N	131.175	0.459	0	40	ACAB	in-vitro
CCNC[C@@H](C)C(=O)O	35757364	JYBGKIPAGMBRKN-RXMQYKEDSA-N	131.175	0.317	0	40	ACAB	in-vitro
CC[C@@H](C)N1CC[C@H](N)C1	36091772	UYZDDPIZRFTWMM-SFYZADRCSA-N	142.246	0.818	0	40	ACAB	
NCCc1ccc(N)c(N)c1	36197492	MXDYHKQCLAPZLW-UHFFFAOYSA-N	151.213	0.352	0	40	ACAB	
CC(C)NC(=O)C[C@@H](C)N	37475630	UNSMDIXGGXNUNN-ZCFIWIBFSA-N	144.218	0.248	0	40	ACAB	in-vitro
COc1ccc(F)cc1C(N)=O	38529836	CJDKHPOEWZBRAJ-UHFFFAOYSA-N	169.155	0.933	0	40	ACAB	
CC(C)CN1CCN(C[C@@H](C)N)CC1	55078620	LBKZKWBFZRPYNA-LLVKDONJSA-N	199.342	0.607	0	40	ACAB	
O=S1(=O)C[C@H](O)c2ccccc21	59481482	RVSZMOUZQCRNKH-ZETCQYMHSA-N	184.216	0.507	0	40	ACAB	
Cc1ncc(C(=O)O)c(N(C)C)n1	62709513	OVXVCMVJJWYHMF-UHFFFAOYSA-N	181.195	0.549	0	40	ACAB	
C1CN[C@H]([C@H]2CCOC2)C1	69841604	DALDPSNAIPWHRA-YUMQZZPRSA-N	141.214	0.775	0	40	ACAB	
CCc1n[nH]c(=O)c(C(=O)O)c1CC	74941754	WGJNOUNQHWSSIS-UHFFFAOYSA-N	196.206	0.593	0	40	ACAB	
CCc1n[nH]c(N)c1N	79274836	YCTNKZSHYVIRKI-UHFFFAOYSA-N	126.163	0.137	0	40	ACAB	
CN1CCC[C@@H]1CN(CCN)C1CC1	79406336	OOJZJASFTANMBO-LLVKDONJSA-N	197.326	0.504	0	40	ACAB	
Cc1n[nH]c(C)c1[C@H]1COCCN1	82395792	OOFRPEDNTOJVQY-MRVPVSSYSA-N	181.239	0.687	0	40	ACAB	in-vitro
CC1CC(NC(N)=O)C1	85396714	MTHBBGHSRCCWKX-UHFFFAOYSA-N	128.175	0.453	0	40	ACAB	
CCS(=O)(=O)c1cn[nH]c1	96522105	VNYZIUGJQHMJHT-UHFFFAOYSA-N	160.198	0.203	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	100210343	CDWUOMPODCPJRS-VWDOSNQTSA-N	156.181	0.478	0	40	ACAB	
O=C1N[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	100492474	NPAUQPZSOILENA-AXMZGBSTSA-N	137.182	0.531	0	40	ACAB	in-vitro
CN1C(=O)[C@@H]2[C@@H]3CC[C@](C)(O3)[C@H]2C1=O	100811452	PUSDAQCRYSQTSB-DHCFDGJBSA-N	195.218	0.169	0	40	ACAB	
NC(=O)[C@H]1CC1(F)F	104585602	VEQGOZCVNSMHRR-UWTATZPHSA-N	121.086	0.127	0	40	ACAB	
O=C(O)CCn1ncnc1Cl	108368864	GCVFRRHZRBEEJT-UHFFFAOYSA-N	175.575	0.406	0	40	ACAB	
C[C@]1(O)CC[C@@H](C(=O)O)C1	118190490	JPTYCJFWYHNOFX-VDTYLAMSSA-N	144.170	0.622	0	40	ACAB	
CC(C)n1nc(C(=O)O)cc1C(N)=O	258155766	PVMRSUBATBIETH-UHFFFAOYSA-N	197.194	0.261	0	40	ACAB	
O=C(c1ccno1)N1CCSCC1	306341283	LVERXURCJUQXHY-UHFFFAOYSA-N	198.247	0.864	0	40	ACAB	
NC[C@]1(F)CC[C@@H](C(=O)O)CC1	575440875	SNXPKLNRVHVBCE-WRXNHJIOSA-N	175.203	0.928	0	40	ACAB	
CCn1ncc2ncsc2c1=O	634584824	OANNJZYFEVVMKY-UHFFFAOYSA-N	181.220	0.873	0	40	ACAB	
CCn1nnnc1-c1cccc(N)n1	685938689	ZWFFTYNPCSDZKM-UHFFFAOYSA-N	190.210	0.337	0	40	ACAB	
CN1C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C[C@H]2[C@H]1C3	950757564	VMINNTANJHRAAB-RLMOJYMMSA-N	195.218	0.184	0	40	ACAB	
C/C(N)=C(/[O])OC(C)C	1560406128	YDOBSNVYSBSSPV-UHFFFAOYSA-N	130.167	0.990	0	40	ACAB	
CCCC(=O)N(C)C	1684991	VIJUZNJJLALGNJ-UHFFFAOYSA-N	115.176	0.875	0	40	ACAB	
O=P(O)(O)c1ccc(O)cc1	3608742	YIDVLWDHYNWHMH-UHFFFAOYSA-N	174.092	0.195	0	40	ACAB	in-vitro
CO[C@H](CNCCO)c1ccccc1	6403155	JWPBMLDZJXAXIL-LLVKDONJSA-N	195.262	0.956	0	40	ACAB	
C[C@@H]1Cn2nccc2CN1	18554873	PJJXRZRLBMRDMP-ZCFIWIBFSA-N	137.186	0.375	0	40	ACAB	
CC[C@]1(C)NC(=O)N(CCCN)C1=O	19271753	BCXXJKJRCIVLAH-VIFPVBQESA-N	199.254	0.056	0	40	ACAB	in-vitro
NCCNC(=O)c1ccc(O)cc1	19276713	UKTLWMQAFZSILY-UHFFFAOYSA-N	180.207	0.081	0	40	ACAB	in-vitro
O=c1cc(CO)nc2ccccn12	21952985	MRQCHCNWYBFWPD-UHFFFAOYSA-N	176.175	0.187	0	40	ACAB	in-vitro
COC(=O)[C@@H](C)NCc1ccco1	22123040	BNXMIGJLWBMNHT-SSDOTTSWSA-N	183.207	0.931	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H](C)CC1=O	26895524	PMNNPLSKWIHMAT-PHDIDXHHSA-N	156.181	0.775	0	40	ACAB	
CN[C@@H](CN1CC[C@@H](O)C1)C(C)C	32098919	OGYNUMDQAFUTND-ZJUUUORDSA-N	186.299	0.297	0	40	ACAB	
O=S(=O)(O)c1ccc2[nH]nnc2c1	32603167	VFWJHCOPTQCMPO-UHFFFAOYSA-N	199.191	0.205	0	40	ACAB	
CNC(=O)c1c(C)nn(C)c1C	32610800	ZDAIBCLRZAVVKV-UHFFFAOYSA-N	167.212	0.397	0	40	ACAB	
COC(=O)CCNCC(F)(F)F	32625246	MOQNGAYEXRWODD-UHFFFAOYSA-N	185.145	0.701	0	40	ACAB	in-vitro
CCCNC(=O)O	34246868	KBJXDTIYSSQJAI-UHFFFAOYSA-N	103.121	0.664	0	40	ACAB	
O=C1O[C@@H](F)[C@H](F)O1	34278501	DSMUTQTWFHVVGQ-JCYAYHJZSA-N	124.042	0.744	0	40	ACAB	in-vitro
CN[C@@H](C(N)=O)c1ccc(F)cc1	37855895	LVXSYHKHTJGBHN-MRVPVSSYSA-N	182.198	0.572	0	40	ACAB	
Cc1nccn1-c1ncc(N)cn1	40455885	ASRXDKXNGCJQAB-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
CN(CC1CCOCC1)[C@@H]1CCNC1	42783325	HCHMGRIRFKWHEZ-LLVKDONJSA-N	198.310	0.707	0	40	ACAB	in-vitro
NCc1ccc(CCO)cc1	44248523	AFVFCILZTYPZEK-UHFFFAOYSA-N	151.209	0.680	0	40	ACAB	
CC(C)N(C(=O)CN)C(C)C	45919646	HKAUDMQLCMYFTL-UHFFFAOYSA-N	158.245	0.591	0	40	ACAB	
NCc1cn(CC(F)(F)F)nn1	50224575	KDLJUVBFXJHBSO-UHFFFAOYSA-N	180.133	0.299	0	40	ACAB	
OCCOC1CCC1	50521385	SCDCYOYWYGAEIX-UHFFFAOYSA-N	116.160	0.548	0	40	ACAB	in-vitro
N=C(N)N1Cc2ccccc2C1	50911476	OWHAEVPMSNINKQ-UHFFFAOYSA-N	161.208	0.896	0	40	ACAB	in-vitro
Cc1cc(O)cc2nc(O)cc(=O)n12	53944072	HPYZVUIZAVGUBM-UHFFFAOYSA-N	192.174	0.414	0	40	ACAB	
NCCc1cnc(C2CC2)nc1	54857389	UXIICOJHCSNIEL-UHFFFAOYSA-N	163.224	0.855	0	40	ACAB	in-vitro
C[C@H](N)c1nc(-c2ccccn2)n[nH]1	61843942	VLODSBMRYAACAQ-LURJTMIESA-N	189.222	0.886	0	40	ACAB	
OCCn1nc(Cl)nc1Cl	66442681	DVWDSBNSSXAUSN-UHFFFAOYSA-N	182.010	0.577	0	40	ACAB	
CN(C)C(=O)c1ccc(F)nc1	69632186	BPUDTWHLOMYSKZ-UHFFFAOYSA-N	168.171	0.923	0	40	ACAB	in-vitro
NCC[C@H]1CCCN1C1CCOCC1	72365931	QPHWYGSKHDWQDG-SNVBAGLBSA-N	198.310	0.979	0	40	ACAB	
N[C@H](CC(=O)O)Cc1cccc(O)c1	74245091	MTQKSEKOKKQEDB-QMMMGPOBSA-N	195.218	0.737	0	40	ACAB	
O=C(O)[C@@]1(C(F)(F)F)CCCN1	74942599	JOMHNFHOGGKSIM-RXMQYKEDSA-N	183.129	0.756	0	40	ACAB	
Cc1cc([C@@H](C)N)nn1C	82410423	UBBJFLHFRRFCTF-ZCFIWIBFSA-N	139.202	0.748	0	40	ACAB	
CNCCC(C)(C)N	82773064	CEXOTARNUNKHAK-UHFFFAOYSA-N	116.208	0.333	0	40	ACAB	
C[C@@H]1CN(CC(C)(C)O)CCN1	83814851	OIQQKFXQWQDNNL-MRVPVSSYSA-N	172.272	0.051	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@]12CCCNC2	84238842	NYMDBPDMYQKIAA-XPUUQOCRSA-N	155.197	0.461	0	40	ACAB	
COC(=O)c1ccncc1C=O	85400365	PDCJLPZZVYXQJK-UHFFFAOYSA-N	165.148	0.681	0	40	ACAB	
COc1cnc(N)c(C)n1	95929615	NFZYPCHQMXSTDX-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
O=C(CC1CC1)N1C[C@H]2CCN[C@H]2C1	96054089	UJLMQYCGYGVEFV-ZJUUUORDSA-N	194.278	0.607	0	40	ACAB	
CC[C@H]([C@@H](N)C1CC1)S(C)(=O)=O	96524926	DMIOCDDHDMUXTM-SFYZADRCSA-N	191.296	0.547	0	40	ACAB	
CCC[C@H](O)C1(CN)CC1	96527022	XYOMJVXUQPDGQP-ZETCQYMHSA-N	143.230	0.886	0	40	ACAB	
NC(=O)C1=CNCC[C@H]1C(F)(F)F	100042028	RHDMRIZGZOMHBQ-RXMQYKEDSA-N	194.156	0.527	0	40	ACAB	
Cn1nc(N)cc1CN1CCCCC1	258001047	ZBHJECBTLNZOSP-UHFFFAOYSA-N	194.282	0.988	0	40	ACAB	
Fc1cnc(O[C@H]2CCOC2)nc1	585651732	PNRWCUZKNIAFPJ-ZETCQYMHSA-N	184.170	0.783	0	40	ACAB	
O=C1CCOC[C@H]1OC(F)F	606248137	DINMKMRRJVTLAY-RXMQYKEDSA-N	166.123	0.584	0	40	ACAB	
Nc1cc(CCC(=O)O)ccc1O	152602	NAFCORCYCNQCQN-UHFFFAOYSA-N	181.191	0.992	0	40	ACAB	
Cn1nnc(-c2ccccc2)n1	1570762	BARMWGRHJNLIAC-UHFFFAOYSA-N	160.180	0.877	0	40	ACAB	
CCN1CCC(=O)C1	1571971	XXXQFHALDVELNQ-UHFFFAOYSA-N	113.160	0.281	0	40	ACAB	in-vitro
O=C1NC[C@H]2CCCC[C@@H]12	1577923	JKYNCKNIVHDOKU-RNFRBKRXSA-N	139.198	0.923	0	40	ACAB	
CCOC(=O)C(C(N)=O)=C(C)C	1682770	BTUBFECCEIVQAH-UHFFFAOYSA-N	171.196	0.371	0	40	ACAB	
Cc1cccc(OC[C@H](O)CO)c1	2045746	GIIBAUDXEXFBHL-SECBINFHSA-N	182.219	0.727	0	40	ACAB	
CC(=O)O[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1O	2236238	MSCBGXHSESXOII-RYPBNFRJSA-N	170.208	0.709	0	40	ACAB	
CC(=O)OCCOC(C)C	2572132	HCDJVEYJSSTYSW-UHFFFAOYSA-N	146.186	0.975	0	40	ACAB	
COC(=O)CCCCCO	2575093	YDJZXHZRXDLCEH-UHFFFAOYSA-N	146.186	0.712	0	40	ACAB	in-vitro
C[C@H]1NCCc2[nH]cnc21	4771514	GJMRGFIGPFVORV-RXMQYKEDSA-N	137.186	0.616	0	40	ACAB	in-vitro
CC[C@@H](CCC(=O)O)C(=O)O	5337045	QHNBKRVBKPWUKG-YFKPBYRVSA-N	160.169	0.962	0	40	ACAB	in-man
COC(=O)C1=C(CO)[C@H]2C=C[C@@H]1C2	5813117	QFQKMAHLFBUZBV-NKWVEPMBSA-N	180.203	0.654	0	40	ACAB	
O=C1NC(=O)[C@@H](c2ccccc2)O1	6116263	SBYYYVAMWBVIIX-SSDOTTSWSA-N	177.159	0.994	0	40	ACAB	in-vitro
CCCNC(=O)[C@@H](N)CCSC	11754904	SPZDSBWTZIJQRP-ZETCQYMHSA-N	190.312	0.593	0	40	ACAB	
Oc1c2c(nn3cnnc13)CCC2	15082694	KCXYGDPDYAAQBB-UHFFFAOYSA-N	176.179	0.319	0	40	ACAB	
NN1CCN(C2CCCC2)CC1	19169040	QYHRIASMJNLWHJ-UHFFFAOYSA-N	169.272	0.420	0	40	ACAB	in-vitro
C[C@H](NN)[C@@H]1COc2ccccc2O1	19170194	ZQUXELWRWSBIFN-XVKPBYJWSA-N	194.234	0.678	0	40	ACAB	
NCCCn1c(=O)[nH]c2ccccc21	20397521	IOBUDJJDOXQEHW-UHFFFAOYSA-N	191.234	0.678	0	40	ACAB	in-vitro
C[C@H]1CN([C@@H](C)CN)C[C@@H](C)O1	22920553	RNSSMMIAROTMLD-XHNCKOQMSA-N	172.272	0.443	0	40	ACAB	in-vitro
CN1CCCC2(CCNCC2)C1=O	23508791	VQRSFOFMLQRVSE-UHFFFAOYSA-N	182.267	0.608	0	40	ACAB	
Cc1ccn2cc(C(N)=O)nc2c1	35957688	VBIBERGFTXQIIH-UHFFFAOYSA-N	175.191	0.742	0	40	ACAB	
CCN(CCN)CC(C)C	37111016	WYHZXLQURXOGSM-UHFFFAOYSA-N	144.262	0.923	0	40	ACAB	in-vitro
NC(=O)c1ccc2[nH]ncc2c1	37404481	HEEKRIQAHZLSAV-UHFFFAOYSA-N	161.164	0.662	0	40	ACAB	in-vitro
O=C1CC[C@H](C(=O)O)CCO1	39066736	VLHJHLUMDKXSPU-YFKPBYRVSA-N	158.153	0.414	0	40	ACAB	
NNc1ccc(C(=O)O)c(O)c1	39223809	JRTLLYUWSKIWBR-UHFFFAOYSA-N	168.152	0.376	0	40	ACAB	
COCc1cc(=O)[nH]c(COC)n1	39297595	VOGSVUQENSCLHU-UHFFFAOYSA-N	184.195	0.063	0	40	ACAB	
NCc1ccc(CN)c(F)c1	50285696	WTBVROLKSYLUAV-UHFFFAOYSA-N	154.188	0.743	0	40	ACAB	in-vitro
Cc1noc([C@@H](C)N2CCNCC2)n1	51640232	RNZABCDPRFSXQG-SSDOTTSWSA-N	196.254	0.344	0	40	ACAB	in-vitro
CCN(CC)C(=O)[C@@H]1CCNC1	62112000	OSJGEWADJWXNIF-MRVPVSSYSA-N	170.256	0.464	0	40	ACAB	
CC(C)(C)NC(=O)[C@@H]1CCNC1	62112002	NPMMYZKMAZLWMF-SSDOTTSWSA-N	170.256	0.511	0	40	ACAB	
N=C(N)[C@@H]1CCCCN1	66055362	VUFZBKQYVPXHGQ-YFKPBYRVSA-N	127.191	0.064	0	40	ACAB	
C[C@]1(CO)CCC[C@@H]1N	71372410	VGJDOVOKSWFTCD-NKWVEPMBSA-N	129.203	0.496	0	40	ACAB	in-vitro
CC[C@@H](O)CCCN	71372440	GWIBVMYPMCXSKP-ZCFIWIBFSA-N	117.192	0.496	0	40	ACAB	in-vitro
CN1CCN(c2ccnc(N)c2)CC1	72192458	LLYCLVPZTUNJRJ-UHFFFAOYSA-N	192.266	0.416	0	40	ACAB	in-vitro
C[C@H]1CN[C@@H](C(F)(F)F)CO1	72295218	FOMQMFRRIIWKGI-CRCLSJGQSA-N	169.146	0.926	0	40	ACAB	in-vitro
CC(C)(C)[C@@H](N)c1noc(O)n1	82563944	XWEHHBSOQARPFO-BYPYZUCNSA-N	171.200	0.821	0	40	ACAB	
NCc1c[nH]nc1C(F)(F)F	82851187	CLPPCPIPIUXYDE-UHFFFAOYSA-N	165.118	0.887	0	40	ACAB	
O=C(O)[C@H]1CCc2cnoc2C1	82852496	DEQBRKOOFVXUAD-YFKPBYRVSA-N	167.164	0.864	0	40	ACAB	
CN1CCN[C@@H](c2ccccn2)C1	82870039	PVVUXHZEFGDVHZ-SNVBAGLBSA-N	177.251	0.658	0	40	ACAB	
O=C(NC1COC1)[C@H]1CCCCO1	87196022	VCYKGMARUQLPGR-MRVPVSSYSA-N	185.223	0.071	0	40	ACAB	
CCOC(=O)C1[C@H]2CC(=O)C[C@@H]12	95835922	KWLBCWQUIUVLCR-DHBOJHSNSA-N	168.192	0.775	0	40	ACAB	
C[C@H](O)[C@@](C)(Cl)S(C)(=O)=O	96520341	PFQPBVYKFTWDHX-WHFBIAKZSA-N	186.660	0.367	0	40	ACAB	
NC1(c2cccnc2)CCNCC1	98213788	ADJLNXHHLQAJSD-UHFFFAOYSA-N	177.251	0.619	0	40	ACAB	
Nc1csc(O)n1	100944926	CGUIJKJJGXAGRL-UHFFFAOYSA-N	116.145	0.431	0	40	ACAB	
O=C(O)[C@H]1CC[C@H](C2CCC2)N1	104673659	KHATZYLNSOAWOW-HTQZYQBOSA-N	169.224	0.992	0	40	ACAB	in-vitro
NCC(F)(F)C1CC1	107268252	DYHBAWLEZMQMEY-UHFFFAOYSA-N	121.130	0.990	0	40	ACAB	in-vitro
CN1CCN=C1[C@H]1CCCNC1	108265108	IAGBGZPMQPIHPQ-QMMMGPOBSA-N	167.256	0.330	0	40	ACAB	
COC(=O)CCc1cnccn1	149781193	LNPWCIMENREDQP-UHFFFAOYSA-N	166.180	0.582	0	40	ACAB	
CON(C)C(=O)[C@@H]1CCCCN1C	150294925	IJOHZEIFXGPCRS-QMMMGPOBSA-N	186.255	0.491	0	40	ACAB	
O[C@@H]1CC[C@@H]1n1cccn1	585298986	YAGZXGUYMVHCIU-NKWVEPMBSA-N	138.170	0.579	0	40	ACAB	
CC1(C)C[C@H]2CNC(=O)CN2C1	606301645	SRJSIBBTFOUUPT-ZETCQYMHSA-N	168.240	0.217	0	40	ACAB	
Cc1cc2nc(N)nn2cc1F	888084608	IEMLKSVVSVXVHS-UHFFFAOYSA-N	166.159	0.759	0	40	ACAB	
Cc1nnc2c(O)nccn12	1566213	QFGHYWRMIDUWNV-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
COc1c[nH]c(C(=O)O)c1	1721179	JMDVLCHZHALXPK-UHFFFAOYSA-N	141.126	0.722	0	40	ACAB	
COCCCNCCCN1CC1	1726563	QNRNAMYVFIAJIZ-UHFFFAOYSA-N	172.272	0.318	0	40	ACAB	
CO[C@@H]1CC[C@@H](CO)O1	1852105	RPEIVOIQDNFJSY-WDSKDSINSA-N	132.159	0.130	0	40	ACAB	
O[C@@H]1CCN2CCC[C@H]12	5600327	UCQIGQBEAGJWTF-RNFRBKRXSA-N	127.187	0.215	0	40	ACAB	
O[C@@H]1C[C@@H](O)[C@H](O)c2ccccc21	6117447	JZINUBOCUVPLGH-OPRDCNLKSA-N	180.203	0.518	0	40	ACAB	biogenic,in-vitro
CCOC(=O)[C@H](C)[C@H](C)O	13513044	BZFWGBFTIQSEBN-RITPCOANSA-N	146.186	0.566	0	40	ACAB	in-vitro,metabolite
CC(=O)Nc1nc(C)n[nH]1	15081339	JLUWLJUJTWZAOD-UHFFFAOYSA-N	140.146	0.072	0	40	ACAB	
CNCC(=O)Nc1ccncc1	19518308	AGZCCCNKBOKNLH-UHFFFAOYSA-N	165.196	0.240	0	40	ACAB	
C[C@@H](N)c1ccc2[nH]c(=O)[nH]c2c1	19842596	TVMDKCSLHDNETL-RXMQYKEDSA-N	177.207	0.876	0	40	ACAB	in-vitro
CO[C@@H]1[C@@H](C(=O)O)N[C@H]2CCC[C@H]21	26899306	JDFKNYRBBHGRDI-KVPKETBZSA-N	185.223	0.227	0	40	ACAB	
NC(=S)NC1Cc2ccccc2C1	33818127	NTJZRISBWCBRHI-UHFFFAOYSA-N	192.287	0.987	0	40	ACAB	
CNC[C@@H](N)Cc1ccccc1	34124459	REGVHZUNENZGJG-JTQLQIEISA-N	164.252	0.776	0	40	ACAB	in-vitro
O=C1CN[C@H]2CCCC[C@H]2N1	34188971	JPYREMMLJKWDCF-NKWVEPMBSA-N	154.213	0.017	0	40	ACAB	in-vitro
COC(=O)[C@H]1N[C@@H]1c1ccccc1	34589291	FCVUIWBWIUKGDX-BDAKNGLRSA-N	177.203	0.873	0	40	ACAB	
CCNC(=O)n1cccn1	35585843	ZKCZDMDFXGXWDK-UHFFFAOYSA-N	139.158	0.461	0	40	ACAB	
CCOCCn1ccc(N)n1	37418727	WMLDDJAIOFNLEC-UHFFFAOYSA-N	155.201	0.502	0	40	ACAB	
COC(=O)CNc1cccc(C)n1	37670563	HHEOOPIRZIGLOU-UHFFFAOYSA-N	180.207	0.975	0	40	ACAB	in-vitro
CCOCCNC1CCNCC1	38040875	OHBZEENSAQWNQN-UHFFFAOYSA-N	172.272	0.365	0	40	ACAB	
N[C@H](CO)c1ccsc1	38124650	PVPSCUVKCZTFAO-ZCFIWIBFSA-N	143.211	0.740	0	40	ACAB	in-vitro
CCOC(=O)c1ccnc(C)n1	39058545	COHAOGKPYSIRFC-UHFFFAOYSA-N	166.180	0.962	0	40	ACAB	in-vitro
O[C@@H]1CCC[C@H]2CNCC[C@H]12	39059595	MGSIOPAIRPXABG-XHNCKOQMSA-N	155.241	0.757	0	40	ACAB	
C[C@@H]1CNCCN1c1cnccn1	54375206	ZBCYZACWPLIDGY-MRVPVSSYSA-N	178.239	0.275	0	40	ACAB	
Cn1nnc2cc(C(=O)O)cnc21	54956936	QDFVDLJZCYHXHE-UHFFFAOYSA-N	178.151	0.062	0	40	ACAB	in-vitro
CCCS(=O)(=O)C1CCNCC1	58256119	DKTSBKXVRSABTM-UHFFFAOYSA-N	191.296	0.563	0	40	ACAB	
CC(=O)N1CC[C@H]2CNC[C@@H]2CC1	59570415	LWNZPPREVFPPPF-UWVGGRQHSA-N	182.267	0.464	0	40	ACAB	
O[C@@H]1CNC[C@H]1Cc1ccccc1	67172344	XOLLUCNYIRMTHL-GHMZBOCLSA-N	177.247	0.809	0	40	ACAB	
Brc1nccn2cnnc12	70616613	TZVSDYULVCJVFJ-UHFFFAOYSA-N	199.011	0.887	0	40	ACAB	
C[C@@H](N)C1(N2CCOCC2)CCCC1	71373482	ATFSZHZPWJAUHO-SNVBAGLBSA-N	198.310	0.979	0	40	ACAB	in-vitro
CC[C@@](C)([C@H](CN)CO)N(C)C	72210352	ZJVMQTUZRPMWPL-BDAKNGLRSA-N	174.288	0.284	0	40	ACAB	
NC(=O)c1ccc(C(=O)O)o1	75542021	CYEQGGCLPCDSFY-UHFFFAOYSA-N	155.109	0.077	0	40	ACAB	in-vitro
CO[C@@H]1[C@@H](C(=O)O)C1(C)C	76576510	LQMCBSPUZOFCAP-CRCLSJGQSA-N	144.170	0.742	0	40	ACAB	
NC[C@@H]1CC12CC2	82828782	ZCVJMMXCYUHRKP-YFKPBYRVSA-N	97.161	0.745	0	40	ACAB	
CNC(=O)[C@@H]1CCCN[C@H]1C	87121965	SCOXYVRGTCZFBY-NKWVEPMBSA-N	156.229	0.121	0	40	ACAB	
CN1[C@H]2CCC[C@@H]1C[C@H]2O	95707541	PZPVPVJLCPBGRW-GJMOJQLCSA-N	141.214	0.604	0	40	ACAB	
CN1C[C@@H](CO)OC(C)(C)C1	158728326	NOGFNQSWMZUGCI-ZETCQYMHSA-N	159.229	0.088	0	40	ACAB	
O=c1[nH]ccc(F)c1F	204478834	WXIQWZGRFNSJLE-UHFFFAOYSA-N	131.081	0.653	0	40	ACAB	
C[C@H]1C[C@](C)(CO)C[C@@H]1O	217890218	KABUWTLLELAVLS-FXQIFTODSA-N	144.214	0.776	0	40	ACAB	
C[C@@H]1C[C@](C)(N)C[C@@H]1O	217891591	PZQMNVJWQFMTEI-VQVTYTSYSA-N	129.203	0.495	0	40	ACAB	
O=C1[C@@H](O)CCN1CC(F)(F)F	225522376	YYUJHPARFSMYDE-BYPYZUCNSA-N	183.129	0.142	0	40	ACAB	
O=C1NC2(C(=O)O)CCC1CC2	238682022	LDRHBUBQXDHMGT-UHFFFAOYSA-N	169.180	0.130	0	40	ACAB	
O=C(C1CCC1)N1CC[C@@H]2O[C@H]2C1	252497655	QMCOVCZNOZKHIA-IUCAKERBSA-N	181.235	0.786	0	40	ACAB	
COC[C@H]1CNCc2cn(C)nc21	306127533	GAVVNGDSFZNJHB-MRVPVSSYSA-N	181.239	0.253	0	40	ACAB	
O[C@@H]1COC[C@H]1n1cc(Cl)cn1	306298042	NZRYVZUVFKTVCP-RNFRBKRXSA-N	188.614	0.469	0	40	ACAB	
Cc1cc(N)ccc1S(C)(=O)=O	345633	XJSGKXZRGAIREF-UHFFFAOYSA-N	185.248	0.981	0	40	ACAB	
Cc1nc(C)n(CCC(=O)O)n1	818919	ZEQPXXPPGJVSJN-UHFFFAOYSA-N	169.184	0.370	0	40	ACAB	in-vitro
Cc1nn(C)c(Cl)c1C(N)=O	1386960	NFSKLGKDBGHLJH-UHFFFAOYSA-N	173.603	0.481	0	40	ACAB	
O=C1NC(=S)N/C1=C\c1ccco1	1648287	GARSQZBFJYWLJC-XQRVVYSFSA-N	194.215	0.625	0	40	ACAB	
NCC[S@](=O)c1ccccc1	5217925	USGBICHYFBISPZ-LLVKDONJSA-N	169.249	0.753	0	40	ACAB	in-vitro
CCC(C)(C)C(N)=O	5501038	JDEUUKYNTHHAQH-UHFFFAOYSA-N	115.176	0.908	0	40	ACAB	
CCOC(=O)c1nc(C)[nH]c1OC	5799551	DASSTHCFBPRTQL-UHFFFAOYSA-N	184.195	0.903	0	40	ACAB	
COC(=O)c1ccoc1C(=O)OC	5997576	FXJUUMGKLWHCNZ-UHFFFAOYSA-N	184.147	0.853	0	40	ACAB	
NN1CCc2ccccc2C1	19167674	IYANYSZUKHQLKL-UHFFFAOYSA-N	148.209	0.918	0	40	ACAB	in-vitro
C[C@H](NN)[C@H]1COc2ccccc2O1	19168597	ZQUXELWRWSBIFN-OIBJUYFYSA-N	194.234	0.678	0	40	ACAB	
CNCc1cccc(C(N)=O)c1	19505295	PQFGHODEZJAWEU-UHFFFAOYSA-N	164.208	0.505	0	40	ACAB	
CCCCNCCCO	20188309	PQSKSJLILUQYQM-UHFFFAOYSA-N	131.219	0.759	0	40	ACAB	in-vitro
CC(C)(C)NC(=O)N[C@@H]1CCCNC1	20256848	QCIMGEFADJUJSD-MRVPVSSYSA-N	199.298	0.836	0	40	ACAB	
Cc1cc(CCN)on1	26422730	XHFAVDGGUZWEND-UHFFFAOYSA-N	126.159	0.484	0	40	ACAB	in-vitro
Cn1c(=O)ccc2c(N)nccc21	26460251	MZIOPSROCDQGOR-UHFFFAOYSA-N	175.191	0.516	0	40	ACAB	
CCOc1nc(C(=O)O)ns1	34065209	ACVXWOLXADMINA-UHFFFAOYSA-N	174.181	0.635	0	40	ACAB	in-vitro
C[C@@H]1CN(CCCO)CCO1	35118637	ULYPGBJCDDQWBE-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	
OCCCCn1ccnc1	35650035	OWINPXLCNDSIRM-UHFFFAOYSA-N	140.186	0.656	0	40	ACAB	
CCn1ncc(O)c(Cl)c1=O	39038606	QSMJDUYHPSVTBH-UHFFFAOYSA-N	174.587	0.622	0	40	ACAB	
O=C1Cc2cc3c(cc2N1)OCCO3	40539009	NIXBYYISFAXGLX-UHFFFAOYSA-N	191.186	0.952	0	40	ACAB	in-vitro
N=C(N)CC(F)(F)F	55364062	HCWWJFASZVJTOM-UHFFFAOYSA-N	126.081	0.875	0	40	ACAB	in-vitro
CNC(=N)C1CC1	62988252	JARAYGVUGPODBW-UHFFFAOYSA-N	98.149	0.593	0	40	ACAB	in-vitro
C[C@H](c1cnccn1)N1CCNCC1	70026258	WBQINRUQGMXCTO-SECBINFHSA-N	192.266	0.443	0	40	ACAB	
O=S1(=O)CC[C@@]2(CCCNC2)C1	70063920	LIFASBZAWLZEKC-MRVPVSSYSA-N	189.280	0.175	0	40	ACAB	
NNc1ccc(F)nc1	71250434	HZFHFNYJGVMRFE-UHFFFAOYSA-N	127.122	0.506	0	40	ACAB	in-vitro
O=C1C[C@H](C(F)(F)F)[C@H](C(=O)O)N1	76637109	QNSRKTDHKSZVOJ-ZAFYKAAXSA-N	197.112	0.138	0	40	ACAB	in-vitro
C[C@H](N)[C@@H]1CCCCO1	95218352	ZAZPZBYFJCQFDP-BQBZGAKWSA-N	129.203	0.903	0	40	ACAB	in-vitro
NCc1cccc2c(=O)[nH]ccc12	95628729	DNRYYCGSWGUEKY-UHFFFAOYSA-N	174.203	0.987	0	40	ACAB	
Cc1ncc(C(N)=O)c(C(F)F)n1	96529423	BIQPRCSGNRRNQW-UHFFFAOYSA-N	187.149	0.822	0	40	ACAB	
C1C[C@H]2CNC[C@@H](C2)O1	100638415	BEXFCPIBGOMHIF-RNFRBKRXSA-N	127.187	0.385	0	40	ACAB	
Cc1noc(N2CCC(O)CC2)n1	199543590	UTKBNEGXKFYTBJ-UHFFFAOYSA-N	183.211	0.339	0	40	ACAB	
O=c1cccnn1CCn1cccn1	585384845	ZDQYZABFKVFCOM-UHFFFAOYSA-N	190.206	0.140	0	40	ACAB	
OC1(O)CC[C@H]2CC[C@@H]1C2	158069	XARWQKZGAISNQF-RNFRBKRXSA-N	142.198	0.877	0	40	ACAB	
Nc1cc(F)ccc1-n1cncn1	2538780	DJOJGYWPJKAVTO-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
C[C@H](N[C@H](C)[C@H](C)O)[C@@H](C)O	4582823	BVXKSRVXGSQWLE-SOSBWXJGSA-N	161.245	0.115	0	40	ACAB	
O=P(O)(O)[C@@H]1CCCC[C@H]1O	4670449	UYKPJZCJGSRCFI-PHDIDXHHSA-N	180.140	0.468	0	40	ACAB	
CCCc1cc(=O)[nH]c(NN)n1	14607240	JKECXKVCNVYPEG-UHFFFAOYSA-N	168.200	0.008	0	40	ACAB	
NNC[C@H](O)c1ccccc1	19167170	KSOOBHGJJYAGNP-QMMMGPOBSA-N	152.197	0.183	0	40	ACAB	
C[C@@H]1CN(C2CCNCC2)CCO1	19484633	URIKZZBNEUKVAN-SECBINFHSA-N	184.283	0.459	0	40	ACAB	in-vitro
COCC(=O)Nc1ccc(F)cc1N	20157345	DWEOSAKVUDEEQI-UHFFFAOYSA-N	198.197	0.993	0	40	ACAB	
CC1CCC(N)(CO)CC1	38124521	FKVIDVNRVFJTOC-UHFFFAOYSA-N	143.230	0.886	0	40	ACAB	in-vitro
O=C(O)Cc1cc(O)on1	38803704	ZOTCZDWJEJUCRK-UHFFFAOYSA-N	143.098	0.007	0	40	ACAB	
CNC(=O)c1ccccc1CN	40539256	BDUJNJBHUSLKSE-UHFFFAOYSA-N	164.208	0.505	0	40	ACAB	
C=CC(=O)NCc1cnn(C)c1	41054988	YWFMDNZHBJWWNT-UHFFFAOYSA-N	165.196	0.222	0	40	ACAB	
C[C@@]1(O)C[C@@H]2C=C[C@H]3C[C@@H](O)[C@H]1[C@@H]32	43761833	FTNVZTMUYHTWIL-OJHQEIPXSA-N	180.247	0.940	0	40	ACAB	
C[C@@H](O)CCN1CCCC1=O	44181799	WKKDYSBMGASIMF-SSDOTTSWSA-N	157.213	0.380	0	40	ACAB	in-vitro
N=C(N)N1CCc2ccc(O)cc2C1	44699596	VHVRXMHGWNGANF-UHFFFAOYSA-N	191.234	0.644	0	40	ACAB	in-vitro
CCCCN1C[C@@H](C(=O)OC)CC1=O	45895567	XVYKGBHWNDMREC-QMMMGPOBSA-N	199.250	0.808	0	40	ACAB	
CCOc1ccc2c(c1)C(=O)NC2=O	59996539	TVSKCUHMZOIRNW-UHFFFAOYSA-N	191.186	0.969	0	40	ACAB	
CCN[C@H]1CCCN(C(C)=O)C1	79437357	BYUXPSNVAUNTFK-VIFPVBQESA-N	170.256	0.607	0	40	ACAB	
C[C@@H]1CNC[C@@H]1CN1CCCC1	82560244	LVDSJCPHWJSWPB-NXEZZACHSA-N	168.284	0.938	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1c1nnco1	95532249	QYIUSSDHLYJAKB-PHDIDXHHSA-N	182.179	0.736	0	40	ACAB	
C[C@H]1C[C@@H]1C(=O)N1C[C@H]2CCN[C@H]2C1	96054086	VPBJOVRGZOHRMC-JXUBOQSCSA-N	194.278	0.463	0	40	ACAB	
CC(C)n1nc2c(c1O)CNCC2	107304629	SGAAKCAQTANTSE-UHFFFAOYSA-N	181.239	0.815	0	40	ACAB	
CC(C)[C@@H](C(=O)O)c1nc[nH]n1	108287786	NRZRFCYMYYPTFR-RXMQYKEDSA-N	169.184	0.629	0	40	ACAB	
NC[C@H](F)[C@H](F)CF	146267800	IPWUZAMCXFCQHC-DMTCNVIQSA-N	127.109	0.591	0	40	ACAB	
CCOc1c(C(=O)O)cc(C)[nH]c1=O	218311331	RIBMEVKESZEDLM-UHFFFAOYSA-N	197.190	0.780	0	40	ACAB	
O=C1C[C@H]2CC[C@@](C(=O)O)(C2)N1	225802368	FCSBELVJJXXUEM-XRGYYRRGSA-N	169.180	0.130	0	40	ACAB	
NC[C@@]12CCOC[C@H]1C2	606301525	HTRVELNUSIKIDU-RQJHMYQMSA-N	127.187	0.372	0	40	ACAB	
CSc1nc(NC(C)=O)n[nH]1	1057164	YGYHRNJXXKFSRT-UHFFFAOYSA-N	172.213	0.485	0	40	ACAB	
CNC(=S)Nc1ccccn1	1405624	ZXEAOCUACDMDFY-UHFFFAOYSA-N	167.237	0.998	0	40	ACAB	
Nc1nc(=S)cc(C(=O)O)[nH]1	1676612	QBRHDZAJWBXRAM-UHFFFAOYSA-N	171.181	0.420	0	40	ACAB	
NC(=O)C1=CCCC1	1706729	DSLSPCZKJILYBT-UHFFFAOYSA-N	111.144	0.582	0	40	ACAB	in-vitro
NC(=O)[C@H](N)CC1CCCCC1	2046858	RIMQFSSKEWEZKE-MRVPVSSYSA-N	170.256	0.769	0	40	ACAB	
C[C@H](c1ccc(O)cc1)[C@@H](N)C(=O)O	5675171	CSKLNJOBXITXRM-HZGVNTEJSA-N	195.218	0.908	0	40	ACAB	
CN1CCC[C@H](OCC(=O)O)C1	8216012	MAYLSTDSVPBFHK-ZETCQYMHSA-N	173.212	0.182	0	40	ACAB	
CCCNC(=O)CCCN	11755286	GKZPTBIDONLOQD-UHFFFAOYSA-N	144.218	0.252	0	40	ACAB	
Cn1ccc(NC(=S)NC2CC2)n1	16957851	CSNLYEZBZPXFQU-UHFFFAOYSA-N	196.279	0.869	0	40	ACAB	
Cc1csc(NC(=O)CN)n1	19506196	VSZWAWRXWNJTGP-UHFFFAOYSA-N	171.225	0.349	0	40	ACAB	
CCCNCc1cnn(C)c1	20074887	IASSGUCHCVUBGG-UHFFFAOYSA-N	153.229	0.920	0	40	ACAB	in-vitro
CCN(CC)CCNCC(=O)O	20376603	NNQSCFRKXRXDIG-UHFFFAOYSA-N	174.244	0.002	0	40	ACAB	
O[C@H](CN1CCOCC1)C(F)(F)F	20404997	VOUSLDPVOVQWAD-ZCFIWIBFSA-N	199.172	0.242	0	40	ACAB	
Cn1nc(C2CC2)nc1N	20780220	BRUXGIZULJMETF-UHFFFAOYSA-N	138.174	0.275	0	40	ACAB	
C1CCc2n[nH]nc2C1	31308567	CKRLKUOWTAEKKX-UHFFFAOYSA-N	123.159	0.684	0	40	ACAB	
Cc1cncc(CO)n1	32150357	NJBPQOAHJORLDU-UHFFFAOYSA-N	124.143	0.277	0	40	ACAB	in-vitro
C[C@@H]1CCNC[C@@H]1C(=O)O	34119854	WKOFYEXTIWYYNM-RITPCOANSA-N	143.186	0.317	0	40	ACAB	
CN1C=C(C(N)=O)C=C/C1=C/N=O	34207141	VZRNDBIOLOQBGL-DAXSKMNVSA-N	179.179	0.465	0	40	ACAB	
CCNC(=O)N1CCC[C@@H](CO)C1	36203297	SHCSIQIRXGRAJP-MRVPVSSYSA-N	186.255	0.420	0	40	ACAB	
CC[C@@H]1C[C@@]1(N)C(=O)OC	36447849	OGJFOUDGUGGQPA-VDTYLAMSSA-N	143.186	0.287	0	40	ACAB	
CS(=O)(=O)NCc1ccsc1	38586493	ZYXPWCHAUMABDJ-UHFFFAOYSA-N	191.277	0.797	0	40	ACAB	
Cn1cccc1CCNC=O	39080340	UXWOTGHTWSOTSI-UHFFFAOYSA-N	152.197	0.314	0	40	ACAB	
N[C@@H](CO)CCc1ccccc1	39407656	ZJAOVQMCZKLAKJ-SNVBAGLBSA-N	165.236	0.939	0	40	ACAB	
O=C(CO)Cc1ccccc1F	50161291	SCRBFIAXKXVJHD-UHFFFAOYSA-N	168.167	0.930	0	40	ACAB	
Cn1cc([C@H]2CCCNC2)cn1	70204355	CTNNCYGEVJOKGG-QMMMGPOBSA-N	165.240	0.887	0	40	ACAB	in-vitro
Cc1cc(N(C)C)ncc1CO	72223098	XGKVJDOGLROSQJ-UHFFFAOYSA-N	166.224	0.948	0	40	ACAB	
CCC(F)(F)CN	74942231	HTADKVIIFXTFNT-UHFFFAOYSA-N	109.119	0.990	0	40	ACAB	
NC[C@@H]1CCc2cccnc2O1	79601475	LIFDZYGZQFXJNP-QMMMGPOBSA-N	164.208	0.734	0	40	ACAB	
Cc1[nH]nc2c1CC[C@H](N)C2	82408079	OOOAYVNFVFIESQ-LURJTMIESA-N	151.213	0.534	0	40	ACAB	
CNC(=O)c1ccc(O)c(N)c1	95723712	PUDJLXXLBONTFM-UHFFFAOYSA-N	166.180	0.334	0	40	ACAB	
O[C@@H]1CCC[C@H]1N1CC1	96526884	IBLAAEXXSHCIPZ-RNFRBKRXSA-N	127.187	0.215	0	40	ACAB	
CCOC(=O)C[C@@H](N)C(F)F	96529568	ANIRNWHKJHODFG-SCSAIBSYSA-N	167.155	0.532	0	40	ACAB	
CCn1cnc(CNC)c1	107324147	OFGCNWFOEPUHPD-UHFFFAOYSA-N	139.202	0.622	0	40	ACAB	
N[C@@H](Cn1nccn1)c1ccccc1	169726492	CGCWCRNBCRTHOY-JTQLQIEISA-N	188.234	0.978	0	40	ACAB	
CC[C@H]1C[C@@H](O)CN1CC	201029822	VPAOBYKJVFOOLP-JGVFFNPUSA-N	143.230	0.852	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](N(C)C)C1	217903057	YCNKVCWMUYJQDG-HTQZYQBOSA-N	171.240	0.890	0	40	ACAB	
CC[C@]1(C)C[C@@]1(NC(C)=O)C(=O)OC	256051983	LKFJLHACJHFHKV-NXEZZACHSA-N	199.250	0.854	0	40	ACAB	
CCn1nc(C(=O)O)cc1OC	256053321	QZBDKOXALUWQHT-UHFFFAOYSA-N	170.168	0.610	0	40	ACAB	
c1ccc(-c2c[nH]nn2)nc1	27315	PRQUBDQDCAULSW-UHFFFAOYSA-N	146.153	0.867	0	40	ACAB	
Cc1oc(C)c(C(N)=O)c1C(N)=O	269568	WXPLCAAIRDJMFJ-UHFFFAOYSA-N	182.179	0.094	0	40	ACAB	
CC(C)(Cl)C(N)=O	1594673	VBHAMZALZRNLCV-UHFFFAOYSA-N	121.567	0.489	0	40	ACAB	in-vitro
CSc1ncnc2c1nnn2C	1671950	RTJGCPZHRASTEJ-UHFFFAOYSA-N	181.224	0.480	0	40	ACAB	
C[C@@H](CO)NC(=O)c1ccc(N)cc1	1726534	CBWVIPNZKXTHCR-ZETCQYMHSA-N	194.234	0.379	0	40	ACAB	in-vitro
O=C(O)C[C@@H](C(=O)O)[C@H]1CCCO1	2077925	YPTJQLHSRLXMCY-PHDIDXHHSA-N	188.179	0.341	0	40	ACAB	
NCCCNC(=O)c1ccccn1	4299009	PNAOGJLKKQKQDU-UHFFFAOYSA-N	179.223	0.160	0	40	ACAB	in-vitro
CC(C)NC1(C(=O)O)CCOCC1	8698563	NKBQUDLNFGGEQU-UHFFFAOYSA-N	187.239	0.618	0	40	ACAB	
CN1CCC[C@@H]1COc1cnccn1	13652945	BELUKKYRXNKAEK-SECBINFHSA-N	193.250	0.950	0	40	ACAB	
CCN1C[C@@H](C)C[C@@H](O)C1	14987543	ANOMDXFRYJKQTQ-JGVFFNPUSA-N	143.230	0.709	0	40	ACAB	
CC[C@@H](C)NCC(=O)N(C)C	20036398	UGAVYSXDHMRKQB-SSDOTTSWSA-N	158.245	0.463	0	40	ACAB	
NCc1ccc(-n2cncn2)nc1	21962488	OYKBIOMRHSNXDK-UHFFFAOYSA-N	175.195	0.121	0	40	ACAB	in-vitro
CNCC(=O)NCc1cccs1	26475986	KIRHOFNHFIIWTR-UHFFFAOYSA-N	184.264	0.584	0	40	ACAB	
C[C@H]1COCCO1	34101871	IRTCJFCIQKNFPP-YFKPBYRVSA-N	102.133	0.422	0	40	ACAB	
C[C@@H]1CCC[C@@](O)(CN)C1	35278930	HCXBYIHIMJUDJQ-SFYZADRCSA-N	143.230	0.886	0	40	ACAB	in-vitro
CC(=O)CC(=O)N1CCSCC1	37175128	PPFZOUZLBDXHEL-UHFFFAOYSA-N	187.264	0.541	0	40	ACAB	
COc1ccccc1CNCCN	38973134	HMZFJTMVRQIVKZ-UHFFFAOYSA-N	180.251	0.744	0	40	ACAB	
CC(C)[C@H]1CN(C)CC[C@@H]1N	39080896	BOHPLKIHDKSUEO-BDAKNGLRSA-N	156.273	0.921	0	40	ACAB	
CC(C)[C@H](N)[C@@H](N)C(F)(F)F	47845199	MLZFTSAIBWLDIQ-CRCLSJGQSA-N	170.178	0.859	0	40	ACAB	
NC[C@@H]1CCN(CC(F)F)C1	50247356	FRBSXPYDDLBWAN-LURJTMIESA-N	164.199	0.532	0	40	ACAB	
c1cc(O[C@@H]2CCNC2)ncn1	51868674	WOQMPHRSCMTIGG-SSDOTTSWSA-N	165.196	0.217	0	40	ACAB	
CNc1nc(=O)n(C(C)C)s1	72226391	VMLZYEGPPZDRBE-UHFFFAOYSA-N	173.241	0.927	0	40	ACAB	
CC[C@H]1CNC[C@H](C)S1(=O)=O	85305375	YCVZVZXFQJHXTM-BQBZGAKWSA-N	177.269	0.172	0	40	ACAB	in-vitro
Cc1ccc(O)c(CN)n1	85971850	HYBSRKXKMIPKHG-UHFFFAOYSA-N	138.170	0.554	0	40	ACAB	
CC1(C)CC[C@H](CN)O1	95884033	DSYSNXJLIPLUNU-ZCFIWIBFSA-N	129.203	0.903	0	40	ACAB	in-vitro
COc1c(Cl)c(CO)nn1C	96509315	XMKTVHDDJZIFEI-UHFFFAOYSA-N	176.603	0.574	0	40	ACAB	
CC(F)(F)[C@@H]1CNCCO1	211862703	TWELONZABXFMDC-YFKPBYRVSA-N	151.156	0.630	0	40	ACAB	
COC(=O)[C@H](C)O[C@H]1CCCNC1	215550712	RIYNWZCIAMCKLN-YUMQZZPRSA-N	187.239	0.317	0	40	ACAB	
CC(=O)N1[C@H](C)[C@H](C)N[C@@H](C)[C@H]1C	217765846	VSXCRGOTCLUJJF-RBXMUDONSA-N	184.283	0.992	0	40	ACAB	
Cn1ccc([C@@H]2C[C@H]2CN)n1	306722162	INULXODESPLMQU-NKWVEPMBSA-N	151.213	0.482	0	40	ACAB	
C[C@H]1CN[C@@H](C(C)(C)O)C1	575423267	LULSMVODTLODTF-RNFRBKRXSA-N	143.230	0.755	0	40	ACAB	
CCOC(=O)C1(F)CC(=O)C1	953018955	LVGYDZXMLOWSHG-UHFFFAOYSA-N	160.144	0.621	0	40	ACAB	
O=C1C[C@@H]2CC[C@H](C1)N2O	164132	IHBAYRYWEQNTGU-OLQVQODUSA-N	141.170	0.572	0	40	ACAB	
CCn1cc(CO)c(C)n1	283468	DEJRCKAOAKAAHB-UHFFFAOYSA-N	140.186	0.704	0	40	ACAB	
NC(=O)C[C@H]1OC(=O)c2ccccc21	526645	CANMJMSLLJKLDN-MRVPVSSYSA-N	191.186	0.774	0	40	ACAB	biogenic
CC(=O)CCC(=O)CCC(=O)O	1685252	PTSAPRTVUVUNGB-UHFFFAOYSA-N	172.180	0.790	0	40	ACAB	in-vitro
COCCCC(=O)CNC(C)C	1685895	SKSRXOICKMLQFY-UHFFFAOYSA-N	173.256	0.980	0	40	ACAB	
CC1(C)O[C@H]2[C@H]3C[C@H](C(=O)N3)[C@H]2O1	4284315	CSGIROCFQXHTKS-WNJXEPBRSA-N	183.207	0.025	0	40	ACAB	
Cc1ccnc2nc(C(=O)O)nn12	4966294	HIMHCANUPPOVPH-UHFFFAOYSA-N	178.151	0.131	0	40	ACAB	in-vitro
Cc1ccc(C(=O)OCC(N)=O)cc1	8302587	UECLQZXXMSPDEV-UHFFFAOYSA-N	193.202	0.637	0	40	ACAB	
Cn1cc(NCc2ccn(C)n2)cn1	20350817	HVVJYTXEKDVOIU-UHFFFAOYSA-N	191.238	0.766	0	40	ACAB	
Cc1cc2n[nH]nc2c2n[nH]nc12	23528876	CQCVFTULHRZPPH-UHFFFAOYSA-N	174.167	0.538	0	40	ACAB	
O[C@@H]1CNCc2cc3c(cc21)OCO3	24717698	GELIQHGXKLXDKQ-MRVPVSSYSA-N	193.202	0.552	0	40	ACAB	
CS(=O)(=O)C[C@H](N)c1ccccc1	34101628	KCTBOUZUBDHINS-VIFPVBQESA-N	199.275	0.731	0	40	ACAB	in-vitro
COC(=O)/C=C/CN(C)C	34752966	CIBYNORTVQSQMW-SNAWJCMRSA-N	143.186	0.277	0	40	ACAB	in-vitro
CNCc1cc(-c2cnn(C)c2)no1	35655518	OPUITZXFZANUKK-UHFFFAOYSA-N	192.222	0.795	0	40	ACAB	
CCOC(=O)[C@@]1(C)CCC1=O	39088000	KKHJVVQIAWRCQC-QMMMGPOBSA-N	156.181	0.919	0	40	ACAB	
C/C=C/[C@H](C)N	39408446	RJGNESAPBYJKKF-BHYDHMSTSA-N	85.150	0.910	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](CO)C1	39646259	QFZTZFHLMOJRBN-NKWVEPMBSA-N	158.197	0.568	0	40	ACAB	in-vitro
CN(C)C(=O)c1ccnc(N(C)C)c1	40108648	PYRNIGVBXUTQKJ-UHFFFAOYSA-N	193.250	0.849	0	40	ACAB	
CCO[C@H](C)C(=N)N	43515718	GDWJZZAGFFRAGC-SCSAIBSYSA-N	116.164	0.347	0	40	ACAB	in-vitro
CCNC(=O)NCCCCCO	43828328	NOPCFVBPJQIXKO-UHFFFAOYSA-N	174.244	0.468	0	40	ACAB	
OCc1cccc(-n2cccn2)n1	51042530	NPHUZZULZRIVAO-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	
c1cncc(CO[C@@H]2CCNC2)c1	51782605	DUNDEYKIQYKAEQ-SNVBAGLBSA-N	178.235	0.960	0	40	ACAB	
COc1ccc(C(=O)CN)c(OC)c1	58114594	PYQZHWGHYDTNJK-UHFFFAOYSA-N	195.218	0.845	0	40	ACAB	
CN(C)[C@]1(C(=O)O)CCCSC1	61575948	YDADCUYGTSDDCD-MRVPVSSYSA-N	189.280	0.898	0	40	ACAB	biogenic,in-vitro
c1cn(C[C@@H]2CCOC2)cn1	70162745	KVKKBNYHDZXQJS-QMMMGPOBSA-N	152.197	0.920	0	40	ACAB	
CCC(=O)c1ccc(=O)[nH]c1	72225651	AUZKZFDECOIIPU-UHFFFAOYSA-N	151.165	0.968	0	40	ACAB	
C=CC(=O)N1CC(CC(=O)O)C1	81738092	HMTVRSFHSCLBOP-UHFFFAOYSA-N	169.180	0.106	0	40	ACAB	
O=C(O)[C@H]1CCCn2cnnc21	82402712	HECZGWYJYKVJJU-YFKPBYRVSA-N	167.168	0.240	0	40	ACAB	
CN1CCC2=C(CCC(=O)N2)C1	82728956	FKAFNTPBVJPRCO-UHFFFAOYSA-N	166.224	0.486	0	40	ACAB	
Cc1nsc(OC2CCNCC2)n1	83649424	KJTRWZXPQTVHPM-UHFFFAOYSA-N	199.279	0.977	0	40	ACAB	
O=C(O)[C@H]1COCCN1CC1CCC1	83877309	UOQRADHYXAIETM-SECBINFHSA-N	199.250	0.572	0	40	ACAB	
COc1cccnc1O[C@@H]1CCNC1	95483713	ALUGPQVACYVXHU-MRVPVSSYSA-N	194.234	0.831	0	40	ACAB	
CN1C(=O)N[C@@H](C(=O)O)C12CCC2	96509467	HTDOMHWDNWGNAR-YFKPBYRVSA-N	184.195	0.017	0	40	ACAB	
C[C@@H]1C(=O)O[C@H](C)C1=O	100265293	JZLFAWGGYBKIQL-IUYQGCFVSA-N	128.127	0.137	0	40	ACAB	
OCC[C@@H]1CCCNCC1	104690422	MUOUCYOATBNGTO-MRVPVSSYSA-N	143.230	0.759	0	40	ACAB	
Cc1nc2[nH]c(C)c(Cl)c(=O)n2n1	105329862	KNBAHFNBKWUWOD-UHFFFAOYSA-N	198.613	0.688	0	40	ACAB	
CC[C@@H]1C[C@H](O)CN1C	142073860	FURNMEPKFZVDQO-RQJHMYQMSA-N	129.203	0.461	0	40	ACAB	
CC(C)Oc1cc(C(=O)O)n(C)n1	213119653	MWJZAMSFISTXBK-UHFFFAOYSA-N	184.195	0.906	0	40	ACAB	
COC(=N)C1=NN[C@H]2C=CC=CN12	218888933	FXVSEMJVMDJEPP-ZCFIWIBFSA-N	178.195	0.238	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@@]1(C)CCC2=O	225797226	NXQUOPOFVUNHAN-PSASIEDQSA-N	181.235	0.976	0	40	ACAB	
CO[C@@H]1[C@H](C(=O)O)N[C@H]2CCC[C@H]21	245204906	JDFKNYRBBHGRDI-CWKFCGSDSA-N	185.223	0.227	0	40	ACAB	
N[C@@H]1CC[C@@H]2OCCO[C@H]2C1	307183081	OYBLNJLLNFLKQY-CSMHCCOUSA-N	157.213	0.282	0	40	ACAB	
O=c1cccnn1CC1CCOCC1	585384633	UONCREDCZSLGQT-UHFFFAOYSA-N	194.234	0.670	0	40	ACAB	
Cc1nccc(O[C@@H]2COC[C@H]2F)n1	1776008961	DCLYMYUEVREJHM-HTQZYQBOSA-N	198.197	0.901	0	40	ACAB	
COn1nnc2ccccc21	1865819	ZHPSBMQVLQEIIC-UHFFFAOYSA-N	149.153	0.490	0	40	ACAB	
NCCn1ccc(C(F)(F)F)n1	2537840	OBZDBRBYLJWVPQ-UHFFFAOYSA-N	179.145	0.861	0	40	ACAB	in-vitro
C[C@H]1C[C@H](O)[C@@H](C)CN1	13138388	JDAPNCWTYAIVCT-ACZMJKKPSA-N	129.203	0.365	0	40	ACAB	
Cn1cccc1[C@H]1C[C@@H]1N	19116470	URBVCLCWLQZSFF-BQBZGAKWSA-N	136.198	0.840	0	40	ACAB	
C1CCC2(CC1)NN2	19169037	LYDKTPRIAYMOIB-UHFFFAOYSA-N	112.176	0.755	0	40	ACAB	
O=C(N[C@H]1CCCNC1)C1CCC1	19398257	SSRYFWRILHWGOI-VIFPVBQESA-N	182.267	0.655	0	40	ACAB	
CN1CCN(C(=O)C(C)(C)C)CC1	19596457	UAJLNIPWJQINPL-UHFFFAOYSA-N	184.283	0.807	0	40	ACAB	
O=C(NCCCO)c1cccs1	19780766	YPXNSGYGNUAMMX-UHFFFAOYSA-N	185.248	0.860	0	40	ACAB	
O=C(O)CC[C@H]1CCS(=O)(=O)C1	20269146	GHYZWIFDBHNFSU-LURJTMIESA-N	192.236	0.286	0	40	ACAB	
NCC(=O)N1CCc2sccc2C1	21953445	NRRHFNCSXNXKHA-UHFFFAOYSA-N	196.275	0.592	0	40	ACAB	in-vitro
CN(C)[C@@H](C(=O)O)C1CC1	23826505	BJQPNDLYNSINAJ-ZCFIWIBFSA-N	143.186	0.411	0	40	ACAB	in-vitro
COC[C@@]1(C)CCCN1	32228326	DTELXVYYTBMURM-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@@H](C)NC1	34119846	OYSHUSWRSXUWCO-HTQZYQBOSA-N	171.240	0.938	0	40	ACAB	
O=c1ccnc(-c2ccccn2)[nH]1	34345824	WWOVEPANCBTFIS-UHFFFAOYSA-N	173.175	0.832	0	40	ACAB	
O[C@@H](CNC1CC1)CN1CCCC1	36949163	CIYJPDPQKFXHBX-JTQLQIEISA-N	184.283	0.195	0	40	ACAB	
COCCCN[C@@H]1CCCC[C@@H]1O	37490669	OMPZXTPMUUMSHF-ZJUUUORDSA-N	187.283	0.916	0	40	ACAB	
O[C@H]1CCCC[C@H]1N1CCCNCC1	37690839	IODFEYPMPBBGFJ-MNOVXSKESA-N	198.310	0.585	0	40	ACAB	
Nc1nc([C@H](O)c2ccccc2)n[nH]1	40163926	HQSCIANPQWDEFX-SSDOTTSWSA-N	190.206	0.469	0	40	ACAB	
CC(C)(C)OC(=O)C(N)=S	40435379	NTIWAAQCSQPQEH-UHFFFAOYSA-N	161.226	0.614	0	40	ACAB	in-vitro
OC1CCN(C[C@H]2CCCCN2)CC1	42783451	HREJSORXIAECIH-SNVBAGLBSA-N	198.310	0.585	0	40	ACAB	
O[C@@H]1C=C[C@@H]2[C@H]3C=C[C@H]([C@@H]3O)[C@H]12	43761728	FKBOWALOYJKNSP-TYKPCOJTSA-N	164.204	0.326	0	40	ACAB	
NCCc1ncc(F)cc1F	44372828	YFXXFKYNDIMZQT-UHFFFAOYSA-N	158.151	0.861	0	40	ACAB	
O=C(CC1CC1)N[C@H]1CCCNC1	49728955	ITFOUUHNECAIMQ-VIFPVBQESA-N	182.267	0.655	0	40	ACAB	
NCc1cn(-c2ccccc2F)nn1	50224106	KPOZIGHBGJDYMB-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
Nc1cnn(CC2CCOCC2)c1	52172732	RARSZABMPSQLJJ-UHFFFAOYSA-N	181.239	0.892	0	40	ACAB	
Cc1cnc(OC2CCNCC2)nc1	63049262	IWLTXIVAHBGIKE-UHFFFAOYSA-N	193.250	0.916	0	40	ACAB	in-vitro
CO[C@@H]1CCNC[C@H]1C	66354186	IANZRNIJJWLDGA-RNFRBKRXSA-N	129.203	0.631	0	40	ACAB	in-vitro
CC(C)N1C(=O)CNCC1(C)C	68576328	LNUPKYZXVGHSNU-UHFFFAOYSA-N	170.256	0.605	0	40	ACAB	in-vitro
NCCn1cc(C(F)(F)F)cn1	70018501	LIXLQZXAWNSYIP-UHFFFAOYSA-N	179.145	0.861	0	40	ACAB	
CC(C)[C@H]1CN(CCN)CCO1	72220368	XSNGEEZASNYMAE-SECBINFHSA-N	172.272	0.302	0	40	ACAB	
CCOC(=O)c1nnc(CC)o1	73657779	UHWIBBFTURLSEJ-UHFFFAOYSA-N	170.168	0.809	0	40	ACAB	
Nc1cncc(C(=O)N2CCCC2)c1	77276187	YVYNGSLMQBCIJI-UHFFFAOYSA-N	191.234	0.900	0	40	ACAB	
O=C(O)c1c[nH]nc1Br	84237287	XIJDGXYKNCHMPS-UHFFFAOYSA-N	190.984	0.870	0	40	ACAB	
O=C(O)[C@H]1C[C@@]12CCOC2	84238857	JFLODICQTNGUOG-IYSWYEEDSA-N	142.154	0.498	0	40	ACAB	in-vitro
CN(C)CC1(CN)CCC1	85390605	AEIVLHAXVQMNGG-UHFFFAOYSA-N	142.246	0.677	0	40	ACAB	
CCOC(=O)C1=CCC[C@@H]1O	91351846	ODFAUQJUEVMADD-ZETCQYMHSA-N	156.181	0.631	0	40	ACAB	
NC(=O)c1cnn(CC(F)(F)F)c1	95098638	SACQIRNFBYDICE-UHFFFAOYSA-N	193.128	0.544	0	40	ACAB	
CN1CCC[C@]2(C[C@H](N)CCO2)C1	96510421	LZEIQAFDTSFAMW-ZJUUUORDSA-N	184.283	0.589	0	40	ACAB	
C[C@@H]([C@H](N)C(C)(C)C)S(C)(=O)=O	96524803	NGTWJDXWICVFSN-BQBZGAKWSA-N	193.312	0.793	0	40	ACAB	
CNC(=O)[C@]12CC[C@@H](C[C@H]1O)C2(C)C	103697812	CGAYPKCQMAMDCV-RNSXUZJQSA-N	197.278	0.920	0	40	ACAB	
OC[C@H]1[C@@H]2CCCO[C@H]21	103705192	HPEMQBFOENIWMH-LYFYHCNISA-N	128.171	0.404	0	40	ACAB	
NNc1cccnc1F	104555027	AXNULJBXZBUIQI-UHFFFAOYSA-N	127.122	0.506	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)N1CC[C@@H]2N[C@H]2C1	106843027	ZKVNKUWJMSOPPL-YUMQZZPRSA-N	198.266	0.968	0	40	ACAB	
COC(=O)CNC1=CCC=CC1	118737304	NVJJOOMRFYXJBQ-UHFFFAOYSA-N	167.208	0.983	0	40	ACAB	
COC(=O)C1(CNC(C)=O)CC1	217609096	WTIVSUVVXMHQSV-UHFFFAOYSA-N	171.196	0.076	0	40	ACAB	
COC(=O)c1cccc(CCCO)n1	228943304	ZGEUWKVSMWXBLO-UHFFFAOYSA-N	195.218	0.793	0	40	ACAB	
OC[C@@H]1CNC[C@@H]1c1ccccn1	238715968	PPICTTPSAMOPEL-IUCAKERBSA-N	178.235	0.377	0	40	ACAB	
N[C@H]1CC[C@H]2C[C@H]3CCCN2[C@@H]13	242648581	RBUXTMJYUYFALP-XFWSIPNHSA-N	166.268	0.960	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2CC[C@H]1NC2	247870581	ZIUUUKKAMFKVCY-GJMOJQLCSA-N	169.224	0.548	0	40	ACAB	in-vitro
C[C@@H]1[C@H](O)[C@H](N(C)C)C[C@@H]2COC[C@H]21	253590854	GIVAORVDGOGQSN-HWUMTFDVSA-N	199.294	0.580	0	40	ACAB	
CC[C@]1(C)CC12C(=O)NC(=O)NC2=O	256054556	WUBFJNCBEOHRPB-MRVPVSSYSA-N	196.206	0.159	0	40	ACAB	
CCc1cc(O)c2nncn2n1	306549587	RLLIGKJVXBHEKO-UHFFFAOYSA-N	164.168	0.392	0	40	ACAB	
CCNCc1c2c(nn1C)CCOC2	921492939	DLOIOOLHZZEJID-UHFFFAOYSA-N	195.266	0.602	0	40	ACAB	
CCCn1cnc2snnc2c1=O	1416880	HVZKXIGIQHZBRK-UHFFFAOYSA-N	196.235	0.658	0	40	ACAB	
CCO[C@H](C)C(=O)C=O	1602389	VUNAKDMJSGEODG-RXMQYKEDSA-N	130.143	0.179	0	40	ACAB	
Cc1ccc2c(c1)S(=O)(=O)NC2=O	1608221	WFJDVZINKFIAPO-UHFFFAOYSA-N	197.215	0.427	0	40	ACAB	
CS(=O)(=O)Oc1cccc(O)c1	2061778	LRQMTYKKCQWXEN-UHFFFAOYSA-N	188.204	0.731	0	40	ACAB	
OCP(CO)c1ccccc1	2243727	LJDGKIUMGVMSGI-UHFFFAOYSA-N	170.148	0.693	0	40	ACAB	
OC[C@@H](O)c1ccccn1	4558877	ORRCHBGKENHRKA-SSDOTTSWSA-N	139.154	0.107	0	40	ACAB	
C[C@H](NN)c1ccc(O)cc1	19392239	ZJKNRQDAQZLYRR-LURJTMIESA-N	152.197	0.917	0	40	ACAB	
CCCN(CCC)C(=O)[C@@H](C)N	19432702	AZHUMSKXUDUMAU-MRVPVSSYSA-N	172.272	0.982	0	40	ACAB	
CCN1C[C@]2(C)CNC[C@](C)(C1)C2O	22688793	FZZHCHHISSHTAE-FGWVZKOKSA-N	198.310	0.299	0	40	ACAB	
c1cc2c(cn1)CNCCO2	23670889	KNTWEAKXNZUNIZ-UHFFFAOYSA-N	150.181	0.564	0	40	ACAB	
NC[C@@H]1CC[C@H]2CCCCN12	24056393	CCGILMSMCXTSOS-BDAKNGLRSA-N	154.257	0.962	0	40	ACAB	
O=C1CC2(C1)CC(C(=O)O)(C(=O)O)C2	26441825	DQCDFXIUPJNZGB-UHFFFAOYSA-N	198.174	0.285	0	40	ACAB	
Nc1ccc(C(=O)N2CCCN2)cc1	29753822	NGKCMPJZBWLVCD-UHFFFAOYSA-N	191.234	0.619	0	40	ACAB	
CN(C)C[C@@H](O)c1ccc(O)cc1	35986314	WMSYKJQBWJUMLL-SNVBAGLBSA-N	181.235	0.987	0	40	ACAB	
NS(=O)(=O)CC1CCCCC1	38136991	VJPGNAIPMMGCSU-UHFFFAOYSA-N	177.269	0.855	0	40	ACAB	in-vitro
NC(=O)C[C@@H](CC(=O)O)C(F)(F)F	59976120	PCHYWKCOESHMOQ-VKHMYHEASA-N	199.128	0.515	0	40	ACAB	
O[C@@H]1CCN(c2ccccn2)C1	61707295	JAVUBKWZTRFGDS-MRVPVSSYSA-N	164.208	0.653	0	40	ACAB	
CC[C@]1(N)CCCOC1	70559676	ANQMEZFJJVHXTG-ZETCQYMHSA-N	129.203	0.904	0	40	ACAB	
O=C1N=N[C@@H]2C=NC=C[C@@H]12	71785225	NQYUOIWVPHQJNT-RFZPGFLSSA-N	135.126	0.562	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]1CCO	79064283	MQNJPIDNFCSASL-WDSKDSINSA-N	144.170	0.178	0	40	ACAB	
CC(C)(C)n1cnc(N)n1	79065559	BGISKSHLHYGZFQ-UHFFFAOYSA-N	140.190	0.615	0	40	ACAB	in-vitro
Cn1cc[nH]/c1=N\C(=O)C1CC1	82275595	JLMVQZABOFJKQZ-UHFFFAOYSA-N	165.196	0.191	0	40	ACAB	
Cc1cnc2n1C[C@@H](C(=O)O)CC2	82396672	NYVOMKQXQGBNRL-ZETCQYMHSA-N	180.207	0.839	0	40	ACAB	
CN1C(=O)CCC[C@@H]1C(=O)O	82406109	GTXXDFUYEKXHRF-RXMQYKEDSA-N	157.169	0.082	0	40	ACAB	
C[C@@H](N)c1nc([C@H]2CCCO2)n[nH]1	82510254	JPLDGOJNDDMJEU-PHDIDXHHSA-N	182.227	0.676	0	40	ACAB	
Cc1nc2n(n1)C[C@@H](C(=O)O)CC2	82751033	WJFSKZXMOJIHHI-LURJTMIESA-N	181.195	0.234	0	40	ACAB	
Cn1cccc1C1(N)CC1	82836894	FDGIMUVYBOVULO-UHFFFAOYSA-N	136.198	0.973	0	40	ACAB	
c1cc(C[C@@H]2CNCCO2)ccn1	83963958	CHZMFVJBVUYAPZ-SNVBAGLBSA-N	178.235	0.613	0	40	ACAB	
O=C(O)c1cnnc(NC2CC2)c1	95096634	ZPZGHMYINCAGIQ-UHFFFAOYSA-N	179.179	0.749	0	40	ACAB	
Nc1cccc2c1CCOC2=O	95933099	AMUHXYUXPWMUHU-UHFFFAOYSA-N	163.176	0.982	0	40	ACAB	
COP(O)OC	100031829	DLQDGVZAEYZNTG-UHFFFAOYSA-N	110.049	0.498	0	40	ACAB	
NN[C@@H]1COc2ccccc21	104562323	JCYMXDQDBXINML-SSDOTTSWSA-N	150.181	0.583	0	40	ACAB	
NCC1(F)CC1	107255948	RGPSNMVRDPZUDL-UHFFFAOYSA-N	89.113	0.447	0	40	ACAB	
Nc1ccc([C@@H]2CCNC(=O)C2)nc1	199781230	HWVAMRWUVYUULI-SSDOTTSWSA-N	191.234	0.657	0	40	ACAB	
CC[C@@H]1C[C@@H](O)CN1CC	201029786	VPAOBYKJVFOOLP-HTQZYQBOSA-N	143.230	0.852	0	40	ACAB	
C[C@@H](CO)C1COC1	213668715	MECVKMZWMSIIDE-YFKPBYRVSA-N	116.160	0.261	0	40	ACAB	
CCC[C@@H](N)CN1CCC[C@H]1CO	242522405	IQUUVHNPUODLLD-ZJUUUORDSA-N	186.299	0.571	0	40	ACAB	
O=C1CO[C@@H]1C(F)(F)F	242718345	XKEYPDQAHCFBHF-VKHMYHEASA-N	140.060	0.517	0	40	ACAB	
CC[C@]1(C)C[C@@]1(N)CN	256053000	PPFBATKBRZNGPO-RNFRBKRXSA-N	128.219	0.463	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@@H]2C[C@H]21	257977558	JGYRIFWRPBYDKB-NGJCXOISSA-N	141.170	0.069	0	40	ACAB	
Cc1cnn([C@@H]2COC[C@H]2O)c1	306206035	ZQMIALXBGSALGX-HTQZYQBOSA-N	168.196	0.124	0	40	ACAB	
CCCn1nc(C(=O)O)cc1C(N)=O	408717712	PPDKVYVUOMCKFV-UHFFFAOYSA-N	197.194	0.090	0	40	ACAB	
Cn1ccc(F)c(C(=O)O)c1=O	953058766	NEPWEOFFQAYNBA-UHFFFAOYSA-N	171.127	0.223	0	40	ACAB	
CCn1ccn(CC2CC2)c(=O)c1=O	1776008980	DWVJBHYWHQBSHT-UHFFFAOYSA-N	194.234	0.440	0	40	ACAB	
CCN1C(=O)C[C@H]2[C@H]1CCN2C(C)=O	2055754646	MCKLZFPQYJSUHY-BDAKNGLRSA-N	196.250	0.228	0	40	ACAB	
CC[C@H](C)NC(N)=O	397496	CBRSBDUOPJQVMP-BYPYZUCNSA-N	116.164	0.453	0	40	ACAB	in-vitro
O=C1NC(=O)[C@H]2CCCC[C@H]2N1	1718521	RHSYECGMHASHCW-NTSWFWBYSA-N	168.196	0.385	0	40	ACAB	
CNCCCCOC	1720744	MNJUYFSNXVZTKS-UHFFFAOYSA-N	117.192	0.632	0	40	ACAB	in-vitro
CCCCn1nnnc1S	2386320	ARIIHZKOHBHOGP-UHFFFAOYSA-N	158.230	0.762	0	40	ACAB	
CNC(=S)ON1CCCCC1	5566433	NZFRYIJIFINMLX-UHFFFAOYSA-N	174.269	0.908	0	40	ACAB	
COc1ccc2c(c1)C[C@@H](CN)O2	5733883	SJKHKXBRCIBXRD-VIFPVBQESA-N	179.219	0.957	0	40	ACAB	
CNc1ccc(N)cc1N	5929124	VILHLCVBOALKHX-UHFFFAOYSA-N	137.186	0.893	0	40	ACAB	
CNC(=O)[C@H]1CCC[C@@H](N)C1	19408175	HUKSSOUCHOYHIQ-NKWVEPMBSA-N	156.229	0.250	0	40	ACAB	
C1CNC[C@H]([C@H]2CCO2)C1	23890986	GHGLJFQALAXWKZ-HTQZYQBOSA-N	141.214	0.775	0	40	ACAB	
O=C(CC1CCNCC1)NC1CC1	37981963	KDTHKQZARPATBR-UHFFFAOYSA-N	182.267	0.655	0	40	ACAB	
CSC[C@@H](C)CO	38843651	NYVHEVOGMWMRLJ-YFKPBYRVSA-N	120.217	0.978	0	40	ACAB	
N[C@@H]1CCc2ncsc2C1	39134886	MLHMXNRCJFPJOB-RXMQYKEDSA-N	154.238	0.959	0	40	ACAB	
CC(C)CNC(=O)c1cnn(C)c1	39984843	DJXQDWJPKBEGTP-UHFFFAOYSA-N	181.239	0.806	0	40	ACAB	
CC(C)n1ccnc1CCN	52304133	WRIRILQQXZYQEY-UHFFFAOYSA-N	153.229	0.965	0	40	ACAB	
N[C@@H]1CCN(c2cccnn2)C1	52831592	QBPPEHPPMKICPN-SSDOTTSWSA-N	164.212	0.014	0	40	ACAB	
CC[C@H]1C[C@@H]1CN	54588219	PLCCCMJDLVVFPX-NTSWFWBYSA-N	99.177	0.991	0	40	ACAB	
Nc1cccc2c1O[C@@H](CO)CC2	57348679	BSOSDEWIHMYVGP-MRVPVSSYSA-N	179.219	0.955	0	40	ACAB	
C[C@@]1(CN)CCCOC1	62193141	NHPAHRMUGJBXNA-ZETCQYMHSA-N	129.203	0.762	0	40	ACAB	in-vitro
N[C@H]1CC[C@@H](N2CCOCC2)C1	71496562	ZNWJKNHRXMWQRB-DTWKUNHWSA-N	170.256	0.198	0	40	ACAB	
CC[C@@H](O)[C@H](N)C(C)C	72208935	NCVQJHWZYWTJHX-RNFRBKRXSA-N	131.219	0.741	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](C(=O)O)S1	75579689	XKYSZEYBYRIVIM-UHNVWZDZSA-N	190.220	0.508	0	40	ACAB	
CNC(=O)[C@H](N)c1ccccc1OC	77295250	WVQJVUHQVPMWCB-SECBINFHSA-N	194.234	0.441	0	40	ACAB	
CN1CCN[C@@H]2CCC[C@@H]21	78685868	JRAKMXXJYQPVKX-SFYZADRCSA-N	140.230	0.443	0	40	ACAB	
CN(C1CC1)[C@@H]1CCCN(CCO)C1	79418905	BVRBGLIDWYVYKO-LLVKDONJSA-N	198.310	0.537	0	40	ACAB	
CSCC[C@](C)(O)CN	79617769	HKODJSHFBDQXRV-LURJTMIESA-N	149.259	0.449	0	40	ACAB	
OCc1cnc2ccc(F)cn12	82694628	PSGZRBNCNYSCEA-UHFFFAOYSA-N	166.155	0.966	0	40	ACAB	in-vitro
C[C@@H](CN)CCC(=O)O	82836729	PSNUVGIVZCOHME-RXMQYKEDSA-N	131.175	0.446	0	40	ACAB	in-vitro
c1nscc1CN1CCNCC1	82876466	CIRHBEHDZAJYBI-UHFFFAOYSA-N	183.280	0.548	0	40	ACAB	
CN(C)[C@@H]1CC[C@H]2NCCO[C@@H]2C1	83847888	RGHFJEXYVWRXCY-OPRDCNLKSA-N	184.283	0.458	0	40	ACAB	
COC(=O)CC1(CN)CCOCC1	85113094	PVLIJGXYLSKIJI-UHFFFAOYSA-N	187.239	0.305	0	40	ACAB	in-vitro
O=C1CC[C@]2(CCCNC2)N1	95080074	DTYVGTMMVDMEFH-QMMMGPOBSA-N	154.213	0.019	0	40	ACAB	
CN(C)C[C@H]1[C@H](N)C1(C)C	96509625	VJZIVPJSGVTXSZ-BQBZGAKWSA-N	142.246	0.531	0	40	ACAB	
CCOC(=O)/C=C(/O)C(=O)OCC	100037851	JILRCVQYCFULEY-AATRIKPKSA-N	188.179	0.555	0	40	ACAB	in-vitro
Nc1[nH]c2ccccc2[n+]1[O-]	100174330	GRUILFFGVFPPQW-UHFFFAOYSA-N	149.153	0.384	0	40	ACAB	
COc1ccc([C@H](C)NN)cn1	104561022	YBZOXCCPQOZKCD-LURJTMIESA-N	167.212	0.615	0	40	ACAB	
CN1C[C@H]2C[C@]2(C(=O)O)C1	104685099	AICGDXIQDWDUFG-VDTYLAMSSA-N	141.170	0.023	0	40	ACAB	
Cn1ccc(CNC[C@H]2CCCO2)n1	112338011	LTOVLWJDTILGPF-SNVBAGLBSA-N	195.266	0.689	0	40	ACAB	
C[C@@H]1N[C@H](C)C[C@H]1O	208729252	UDVPDDAIPDEMDZ-NGJCXOISSA-N	115.176	0.118	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](C(C)C)N1	213469061	ITXOQCOUTIKZIA-JGVFFNPUSA-N	171.240	0.936	0	40	ACAB	
O[C@H]1COC[C@H](F)C1	953117241	RIBHMDZHPXMVCM-RFZPGFLSSA-N	120.123	0.106	0	40	ACAB	
CC(C)C[C@@H]1CNC[C@H]1C(=O)O	8681	WPLPJEWZNOILAV-HTQZYQBOSA-N	171.240	0.953	0	40	ACAB	
CCN(CC)S(=O)(=O)CC	1732375	PJKYCCUNKLHUMZ-UHFFFAOYSA-N	165.258	0.678	0	40	ACAB	
CC(C)C[C@](C)(N)P(=O)(O)O	2389357	ZMCSAWFDSMTWOD-ZCFIWIBFSA-N	181.172	0.885	0	40	ACAB	
CSc1nnc(C)n1N	2536944	RCNIVPWINMSHOV-UHFFFAOYSA-N	144.203	0.022	0	40	ACAB	
Cc1cc(O)cc2nnnn12	4013780	NANZAXUTUIUAKL-UHFFFAOYSA-N	150.141	0.138	0	40	ACAB	
C[C@H](O)/C=C\[C@H](C)O	4743008	AQSWYJHDAKIVIM-CREQNIJZSA-N	116.160	0.304	0	40	ACAB	
Nc1nc(N)c2ccc(F)cc2n1	5974326	CGOMDINHOSZLAP-UHFFFAOYSA-N	178.170	0.933	0	40	ACAB	
O=C(CO)NCc1ccc(Cl)cc1	8188386	UNKGQKPCJPEKSF-UHFFFAOYSA-N	199.637	0.949	0	40	ACAB	
OCCc1cc([C@H]2CCCNC2)n[nH]1	19686218	YABRAFXKGPUOMC-QMMMGPOBSA-N	195.266	0.412	0	40	ACAB	
C[C@@H](C(=O)O)N1CCSCC1	19995887	BSIGZMZFMCERQC-LURJTMIESA-N	175.253	0.508	0	40	ACAB	in-vitro
O=S(=O)(O)c1cnc2nc[nH]c2c1	26438391	UQTVQJWEUXMWOS-UHFFFAOYSA-N	199.191	0.205	0	40	ACAB	in-vitro
Cc1ccc2c(=O)[nH]c(=O)[nH]c2c1	26899384	OLOBNXMPLWWBAX-UHFFFAOYSA-N	176.175	0.525	0	40	ACAB	
O=C1OCC=C1Br	30677954	QSYHSDNIQZDYGF-UHFFFAOYSA-N	162.970	0.822	0	40	ACAB	in-vitro
CCOC(=O)C[C@H]1NCCS1	31719709	ZANISHQWRNLICS-LURJTMIESA-N	175.253	0.602	0	40	ACAB	
CC(=O)N(C)CCSC(=N)N	33676144	PZNWVBGIHYSKQI-UHFFFAOYSA-N	175.257	0.091	0	40	ACAB	
O=C1CO[C@H]2CCCC[C@H]2N1	34611343	YPAXNOSCMMBZTF-RQJHMYQMSA-N	155.197	0.444	0	40	ACAB	
NCCc1ccoc1	34727738	HQFMZQJGVKVYHK-UHFFFAOYSA-N	111.144	0.781	0	40	ACAB	in-vitro
CC(=O)OCCC1CCNCC1	39017565	UYTPDZISLVQNTP-UHFFFAOYSA-N	171.240	0.939	0	40	ACAB	in-vitro
COC[C@H]1CCCN1C(N)=O	39065211	INLFOCMWWIATJJ-ZCFIWIBFSA-N	158.201	0.176	0	40	ACAB	
CC(C)(C)OC(=O)N[C@@H]1CNC1=O	39251266	NJMSEXDHKYVLKY-RXMQYKEDSA-N	186.211	0.010	0	40	ACAB	
CCNC(=O)CN1CCC[C@@H](C)C1	41362770	YWPADABJHJORIS-SECBINFHSA-N	184.283	0.854	0	40	ACAB	
CC[C@@H](C)[C@@H](CN)NC	50269972	OWWSIPIIMBTABG-RNFRBKRXSA-N	130.235	0.579	0	40	ACAB	
CC(C)N1C[C@@H]2CC[C@H](C1)N2	71985337	GMRGMGDUOXGIBC-DTORHVGOSA-N	154.257	0.831	0	40	ACAB	
CC[C@H]1CN(C(C)=O)[C@@H](CC)CN1	72293303	WRNDYNIWQCAYOR-UWVGGRQHSA-N	184.283	0.995	0	40	ACAB	in-vitro
CSc1cnc[nH]c1=O	76575313	WVUXZQFESGOSIM-UHFFFAOYSA-N	142.183	0.492	0	40	ACAB	
Cn1ccnc1[C@@H](O)[C@@H]1CCCNC1	82162679	QURDQNIRJVSKQD-BDAKNGLRSA-N	195.266	0.453	0	40	ACAB	in-vitro
Nc1cc(=O)[nH]c(C2CCOCC2)n1	83719066	WGGDGYFPXMZJCA-UHFFFAOYSA-N	195.222	0.246	0	40	ACAB	
O=C1CN[C@@H]2CCCC[C@@H]2O1	95618947	RSUIWLHVBMPSKB-RQJHMYQMSA-N	155.197	0.444	0	40	ACAB	
CS(=O)(=O)C1(C(N)=S)CCC1	96531922	OSSPNMSYOYGOHQ-UHFFFAOYSA-N	193.293	0.240	0	40	ACAB	
C[C@H](O)COC[C@H](C)OC[C@H](C)O	100787144	LEQCJROTXBYLEU-CIUDSAMLSA-N	192.255	0.170	0	40	ACAB	
NC(=O)[C@H]1CC[C@@H](O)CC1	104635640	UCUHQXIAXJMZRI-IZLXSQMJSA-N	143.186	0.023	0	40	ACAB	
NC[C@@]1(O)CCCc2occc21	107403303	FPWWEZCAHITPFL-VIFPVBQESA-N	167.208	0.762	0	40	ACAB	
O=C1OC[C@H](COCC(F)F)O1	169797582	PAPOZDUWFDWQDM-BYPYZUCNSA-N	182.122	0.804	0	40	ACAB	
O=C(O)Cc1cc2c(o1)CCNC2	214257933	GCUGIWXZEKJPSU-UHFFFAOYSA-N	181.191	0.552	0	40	ACAB	
C[C@@H]1COc2c(CN)cnn2C1	217693459	UIZRCIZBNCMEQO-LURJTMIESA-N	167.212	0.370	0	40	ACAB	
CC[C@]1(C)C[C@]1(C(N)=O)C(=O)O	256054753	XPLDVQWJZLRJCR-SFYZADRCSA-N	171.196	0.363	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](C(=O)O)OC1	1857793555	NCMWBYXFGMBCCU-NTSWFWBYSA-N	188.179	0.039	0	40	ACAB	
CC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(N)=O	97118	GSTRJEXEASEEIB-WKEGUHRASA-N	199.250	0.999	0	40	ACAB	
N[C@H](C(=O)O)[C@@H](O)c1ccc(F)cc1	1615737	YSNNRQFRXBIYIZ-YUMQZZPRSA-N	199.181	0.271	0	40	ACAB	in-vitro
c1cnc(OCCN2CC2)cn1	1701204	RRLHPNLPBCQJEE-UHFFFAOYSA-N	165.196	0.171	0	40	ACAB	
OC(O)C(F)(F)C(F)F	2530902	BGEPRBXRFZQFDR-UHFFFAOYSA-N	148.055	0.198	0	40	ACAB	
O=C(O)C1=CCC=C[C@@H]1C(=O)O	5046499	XRCLQGMSELDJDX-YFKPBYRVSA-N	168.148	0.658	0	40	ACAB	
CN(C)CCCN(C)CCCN	5688809	OKCMGPFSUYUSSX-UHFFFAOYSA-N	173.304	0.219	0	40	ACAB	
C[C@]1(C(F)(F)F)NC(=O)NC1=O	6668074	NUTFDISMZVUEBO-BYPYZUCNSA-N	182.101	0.147	0	40	ACAB	
CCn1c(S)nnc1COC	16957739	NELFBZYZQANAML-UHFFFAOYSA-N	173.241	0.733	0	40	ACAB	
O=C1CN[C@@H]2CCC[C@@H]2O1	18505478	QKOCDEKAQBAHFQ-RITPCOANSA-N	141.170	0.054	0	40	ACAB	
C[C@H](NN)c1ccccn1	19268596	XECIYJTYMZDXNT-LURJTMIESA-N	137.186	0.606	0	40	ACAB	
CCC[C@@H](C)NC(=O)CNC	19439196	TUPKTYVXSUNBDE-SSDOTTSWSA-N	158.245	0.511	0	40	ACAB	
Cc1csc(NC(=O)CCN)n1	19515132	BBICGJTVKAZOIN-UHFFFAOYSA-N	185.252	0.739	0	40	ACAB	
CCC(=O)N1CCCNCC1	19679918	BFOKZEUBUDXELO-UHFFFAOYSA-N	156.229	0.218	0	40	ACAB	in-vitro
CCn1cc(CNCCN)c(C)n1	19957636	QLOOCPDYZDPLJK-UHFFFAOYSA-N	182.271	0.260	0	40	ACAB	
CN(C)c1nccc(C=O)n1	21300556	AAWOFXAPUNJIHA-UHFFFAOYSA-N	151.169	0.355	0	40	ACAB	in-vitro
Cc1cc(C)nc(C(=N)N)c1	34257770	KXBHFWLWBRGANM-UHFFFAOYSA-N	149.197	0.983	0	40	ACAB	
CCOC(=O)C12CCN(CC1)C2	34624038	CPHZSWAWMNOQJI-UHFFFAOYSA-N	169.224	0.645	0	40	ACAB	in-vitro
C[C@@H]1C(=O)C(=O)O[C@@H]1C	38482042	JYTLIKVWYWOQTK-IUYQGCFVSA-N	128.127	0.137	0	40	ACAB	
CO[C@H]1C=C[C@@H](O)C1	39259753	ABYAXJPWNDLTMQ-RITPCOANSA-N	114.144	0.322	0	40	ACAB	
C[C@H](C1CC1)N(C)CC(=O)NC1CC1	48341302	GJCSFSGDBXWOAT-MRVPVSSYSA-N	196.294	0.995	0	40	ACAB	
CCOC(=O)[C@@H]1CNC[C@@H]1C	51951708	TVTNJIINRHALKA-NKWVEPMBSA-N	157.213	0.405	0	40	ACAB	
O=C1OCCCN1[C@H]1CCNC1	52094070	GIXMETUODMRGCK-ZETCQYMHSA-N	170.212	0.191	0	40	ACAB	
Cc1nnc2n1CCN[C@@H]2C	55352016	WJXSFSALUZCCJQ-RXMQYKEDSA-N	152.201	0.251	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)[C@@H](N)CCN	64219642	RTXHCGMQVKSQQC-LURJTMIESA-N	174.244	0.004	0	40	ACAB	
NC[C@H]1CC[C@@H](C(F)(F)F)N1	71372635	ZZYQFRTWAYDKCV-UHNVWZDZSA-N	168.162	0.628	0	40	ACAB	
C[C@@H]1CC(N)C[C@@H](C)N1	72206946	IKDRFLLJMCXTOB-PHDIDXHHSA-N	128.219	0.474	0	40	ACAB	
C[C@H](C(N)=O)C1CC1	72209838	DEBJDLHESNGTQT-BYPYZUCNSA-N	113.160	0.518	0	40	ACAB	
C[C@@H]1CNC2=CC=CNC2=N1	74942585	LXLGRFMEIDKBOZ-ZCFIWIBFSA-N	149.197	0.377	0	40	ACAB	in-vitro
C[C@H](CCN)CC(=O)O	78809022	KQLVEQAREGFUPP-RXMQYKEDSA-N	131.175	0.446	0	40	ACAB	in-vitro
CN(C)c1ncc(C(=O)O)o1	82406483	GIWOPLYATAWBPZ-UHFFFAOYSA-N	156.141	0.439	0	40	ACAB	in-vitro
OC1([C@H]2CCOC2)CCNCC1	82456257	XWGZFVMZMBQNNQ-QMMMGPOBSA-N	171.240	0.137	0	40	ACAB	
O[C@H]1CCC[C@@H]1NCC1CCOCC1	82544725	NACRLJMTUOFRFC-QWRGUYRKSA-N	199.294	0.916	0	40	ACAB	
COc1cn[nH]c1C(=O)O	84233910	ZWNHXBIJEBQRHB-UHFFFAOYSA-N	142.114	0.117	0	40	ACAB	
CC[C@@]12CN[C@@H](CO1)C2	91305886	USZCBANHBPGNGO-RNFRBKRXSA-N	127.187	0.527	0	40	ACAB	
c1cc2nn[nH]c2cc1-c1nnn[nH]1	95236258	OOTXPPWFECGADU-UHFFFAOYSA-N	187.166	0.138	0	40	ACAB	
CCn1ccc(-c2nc(CN)no2)n1	96511442	VGKZQTHSKFRQRL-UHFFFAOYSA-N	193.210	0.412	0	40	ACAB	
CCOC(=O)[C@@H]1C(=O)NCC[C@@H]1C	96517520	QKYJAPRPTBRPTA-BQBZGAKWSA-N	185.223	0.322	0	40	ACAB	
Oc1ccc2c(c1)OCCNC2	107160563	JILNIAMTKRTMFM-UHFFFAOYSA-N	165.192	0.874	0	40	ACAB	in-vitro
C[C@@H](CN)c1cccc(O)n1	107325653	SUPRLDIMMNWODC-LURJTMIESA-N	152.197	0.849	0	40	ACAB	
Nc1cn(CC2CC2)ccc1=O	133137731	YYTZNPWQEOOZLP-UHFFFAOYSA-N	164.208	0.841	0	40	ACAB	
CC1([C@@H](N)C(=O)O)CCOCC1	144704110	XBLRXNXOWSIDAG-LURJTMIESA-N	173.212	0.215	0	40	ACAB	
Nc1cccc2c(O)cnnc12	225743779	UTHUWCXWBBGGIV-UHFFFAOYSA-N	161.164	0.918	0	40	ACAB	
COC(=O)[C@H]1CCc2oncc21	225795864	WDOHPSVNEUDXPQ-YFKPBYRVSA-N	167.164	0.877	0	40	ACAB	
CN1CC2(CCC(N)CC2)CC1=O	238355882	RFWPZHKNFPBDLJ-UHFFFAOYSA-N	182.267	0.736	0	40	ACAB	
CC1(C)[C@H]2CC[C@@](N)(C2)[C@H]1N	252506111	QBNSDCDYOGZSDP-ACLDMZEESA-N	154.257	0.851	0	40	ACAB	
COCc1ccn(CCF)n1	408715144	BITGWHZGSKWLJN-UHFFFAOYSA-N	158.176	0.999	0	40	ACAB	
CC(=O)N1C[C@H]2CN(C3CC3)C[C@@H]2C1	585383046	YWWFDASXHJJCNA-UWVGGRQHSA-N	194.278	0.559	0	40	ACAB	
O=C(O)c1ccc2nnn(O)c2c1	3308067	CQLAMJKGAKHIOC-UHFFFAOYSA-N	179.135	0.367	0	40	ACAB	in-vitro
O=C(O)C1(OCCO)CCCCC1	5374348	SGTHIJMLOJUCQC-UHFFFAOYSA-N	188.223	0.783	0	40	ACAB	
C[C@H]1CCCN(c2ncnc(N)n2)C1	8731937	VUVIVMCRYAROAN-ZETCQYMHSA-N	193.254	0.690	0	40	ACAB	
COC(=O)CN1CCCCC1	14193518	REGWVSTWPUXKJS-UHFFFAOYSA-N	157.213	0.645	0	40	ACAB	
COCc1n[nH]c(C)c1C(=O)O	19942620	OOHDXRXRRBSSJL-UHFFFAOYSA-N	170.168	0.563	0	40	ACAB	
CCS(=O)(=O)CC1CCNCC1	20183787	UFTVDUBJJOFWMV-UHFFFAOYSA-N	191.296	0.421	0	40	ACAB	
Nc1cc(F)ccc1S(N)(=O)=O	21813434	DDCSIAAOAFIZPP-UHFFFAOYSA-N	190.199	0.055	0	40	ACAB	in-vitro
COCCc1ncc(C(=O)O)c(C)n1	22124108	BUYTUFGLEHRKTL-UHFFFAOYSA-N	196.206	0.672	0	40	ACAB	
CC(C)COc1ccc(NN)nn1	26438679	FRGRLIDELGXLLC-UHFFFAOYSA-N	182.227	0.797	0	40	ACAB	
OCCC[C@@H]1CCCN1	26898530	JAAFQZNROQTUIW-ZETCQYMHSA-N	129.203	0.511	0	40	ACAB	in-vitro
O=c1[nH]nnc2ccc(Cl)cc12	32152845	ICRNYWUEKICFMZ-UHFFFAOYSA-N	181.582	0.972	0	40	ACAB	
O=C1NC[C@@H]2CCC[C@@H]12	34141704	RLEPMHBHXGEBBX-NTSWFWBYSA-N	125.171	0.533	0	40	ACAB	
NC(=O)c1ccnnc1Cl	34478053	NMWNMTUXQKDRSD-UHFFFAOYSA-N	157.560	0.229	0	40	ACAB	
c1cnn(Cc2nnc3n2CCC3)c1	35655657	JQACPBDZLGDDHF-UHFFFAOYSA-N	189.222	0.469	0	40	ACAB	
O[C@@H]1CNCCc2sccc21	35975659	DDPZHHCKZWIJJB-SSDOTTSWSA-N	169.249	0.927	0	40	ACAB	
On1cc(Br)cn1	36404221	DEYOPKJFCGBDHY-UHFFFAOYSA-N	162.974	0.883	0	40	ACAB	
CC1=C(O)C(=O)OC1	39293586	WXXOVRUZZHZUNY-UHFFFAOYSA-N	114.100	0.375	0	40	ACAB	in-vitro
OCc1n[nH]c(-c2ccccc2)n1	42013473	XLQNPPMXVWQOFD-UHFFFAOYSA-N	175.191	0.964	0	40	ACAB	
CCC(CC)(CN)C(N)=O	44249521	SFVSJNBBGAERAG-UHFFFAOYSA-N	144.218	0.237	0	40	ACAB	
Cc1cc(CN[C@@H]2CCC[C@@H]2O)no1	44724794	IBZXRCTVHOEXMG-ZJUUUORDSA-N	196.250	0.986	0	40	ACAB	
CN[C@H](COC(C)C)C(=O)OC	45502393	XJHFOYPAUDPCTO-SSDOTTSWSA-N	175.228	0.172	0	40	ACAB	biogenic
NC(=O)COC1CCCCC1	48193460	OLBRFWVXEPAIHC-UHFFFAOYSA-N	157.213	0.821	0	40	ACAB	
N[C@H]1CC12CCOCC2	52126272	DZKJNOMPBWITCE-LURJTMIESA-N	127.187	0.514	0	40	ACAB	in-vitro
NCC(F)(F)CC(=O)O	57219087	WXGKXOWURHJBDJ-UHFFFAOYSA-N	139.101	0.055	0	40	ACAB	in-vitro
CN1N=C(N)C[C@@H]1C(F)(F)F	57347303	HYOAGGSNVZHJHQ-GSVOUGTGSA-N	167.134	0.525	0	40	ACAB	
CC1(C)CO[C@H](CN)CO1	66054981	YZTHKQHXMCWPBH-ZCFIWIBFSA-N	145.202	0.139	0	40	ACAB	
CC[C@H]1NCC[C@H]1C(=O)O	75421770	PXLUEXMNBAAHQI-PHDIDXHHSA-N	143.186	0.459	0	40	ACAB	in-vitro
N[C@@H]1CCCOCC1	82411718	JWKWKYIUVWBSCM-ZCFIWIBFSA-N	115.176	0.514	0	40	ACAB	in-vitro
O=C(NCCO)N1CCCCC1	88329857	BRRWEJNYCGKYFO-UHFFFAOYSA-N	172.228	0.174	0	40	ACAB	
O=C(O)[C@@]12C[C@@H]1CCCN2	95532263	CTEJCUWWERYECB-CAHLUQPWSA-N	141.170	0.213	0	40	ACAB	
CSCC[C@@H](N)CN(C)C	96523880	AUMGPCKVQCHDPY-SSDOTTSWSA-N	162.302	0.628	0	40	ACAB	
NC[C@@H](CO)C1CCC1	215026869	GRJHMWTZZXNXDB-ZETCQYMHSA-N	129.203	0.354	0	40	ACAB	
Cc1ncc(C(=O)NC(C)C)cn1	222585939	WEYRFRRVYDRGQS-UHFFFAOYSA-N	179.223	0.923	0	40	ACAB	
CCn1ncc(C(=O)OC)c1C(=O)O	260856823	VKOUCBPVXRNJIC-UHFFFAOYSA-N	198.178	0.388	0	40	ACAB	
O[C@H]1CC[C@@H]1Nc1ncccn1	585297452	DJJJTOHONRKFGQ-BQBZGAKWSA-N	165.196	0.412	0	40	ACAB	
Cc1noc(CN2CC(F)(F)C2)n1	585380046	HZRASSLTWCUYET-UHFFFAOYSA-N	189.165	0.829	0	40	ACAB	
O[C@@H]1Oc2ccccc2O[C@H]1O	391068	OXKPADVJDHHVHQ-HTQZYQBOSA-N	168.148	0.095	0	40	ACAB	
Cn1ccc2nc(=O)n(C)c-2c1	391438	ZOEQBFWMWIFAFR-UHFFFAOYSA-N	163.180	0.224	0	40	ACAB	
O=C1CSCCO1	1604633	NTQWRATXYSFYJX-UHFFFAOYSA-N	118.157	0.276	0	40	ACAB	
Nc1ncnc2ocnc12	1615910	GJDZQWVZICYPIT-UHFFFAOYSA-N	136.114	0.200	0	40	ACAB	
C[C@@H]1NCc2c(N)ncnc21	1698240	PTVQCMGWHUOTOQ-BYPYZUCNSA-N	150.185	0.223	0	40	ACAB	
O=C(O)c1ccc(NCO)cc1	1726456	APCBSUUAURYXCW-UHFFFAOYSA-N	167.164	0.747	0	40	ACAB	
CCCC[C@H]1NC(=S)N(C)C1=O	2522500	LOKAZAAHJOOIAP-ZCFIWIBFSA-N	186.280	0.892	0	40	ACAB	
O[C@H]1Oc2ccccc2O[C@@H]1O	3121909	OXKPADVJDHHVHQ-YUMQZZPRSA-N	168.148	0.095	0	40	ACAB	
CCCC[C@H](O)CCO	3616368	HTXVEEVTGGCUNC-ZETCQYMHSA-N	132.203	0.920	0	40	ACAB	
Nc1ccc2c(c1)C[C@@](N)(C(=O)O)C2	4202846	NGAQLBGINSJLFL-SNVBAGLBSA-N	192.218	0.150	0	40	ACAB	
Nc1ccc2cnn(CCO)c2c1	11757162	BMCWDEPZFRKGKB-UHFFFAOYSA-N	177.207	0.611	0	40	ACAB	
N#CNC1=N[C@@H]2CCCC[C@H]2N1	12363282	KHSKXRQTWRESBU-RNFRBKRXSA-N	164.212	0.327	0	40	ACAB	
CCOC(=O)[C@H]1CCNC[C@H]1C	16697920	PXBYFCRSEFPAKW-SFYZADRCSA-N	171.240	0.795	0	40	ACAB	in-vitro
COC(=O)/C=C/C(C)=C/C(=O)OC	16940115	WDFXHNOUHYPKCA-YTXTXJHMSA-N	184.191	0.835	0	40	ACAB	
Cc1nnc2c(N)nccn12	17107274	QJKSHWFYNQVJSP-UHFFFAOYSA-N	149.157	0.015	0	40	ACAB	
NCCc1noc(-c2ccccn2)n1	19682107	WKDDVFHRDWGBLC-UHFFFAOYSA-N	190.206	0.633	0	40	ACAB	in-vitro
NOC[C@H](O)COc1ccccc1	19785972	DMQXBPCSBLNYMR-MRVPVSSYSA-N	183.207	0.317	0	40	ACAB	
NCCCCCN1CCNCC1	22462555	UNYBDCWLVBARRC-UHFFFAOYSA-N	171.288	0.021	0	40	ACAB	
C[C@@H]1CN([C@H](C)CN)C[C@@H](C)O1	22920557	RNSSMMIAROTMLD-IWSPIJDZSA-N	172.272	0.443	0	40	ACAB	in-vitro
NC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1CN	31333643	RPYFJVIASOJLJS-KZVJFYERSA-N	154.257	0.566	0	40	ACAB	in-vitro
Cc1cccc(CN2CCNCC2)n1	33722963	QAQSWCKYRYGATB-UHFFFAOYSA-N	191.278	0.795	0	40	ACAB	
O=S1(=O)CCCN1c1cccnc1	34501580	BTISFQUSQDHPRX-UHFFFAOYSA-N	198.247	0.622	0	40	ACAB	
C[C@@H](N)CCN1C[C@@H](C)O[C@H](C)C1	36874810	KXDWRBIAWWLYMN-OPRDCNLKSA-N	186.299	0.833	0	40	ACAB	
CCCN[C@H]1CCN(C)C1	37240266	BQILSFYFLPZTCU-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
COc1cc(C=O)sn1	39061259	BFOZCSISIDTCFT-UHFFFAOYSA-N	143.167	0.964	0	40	ACAB	in-vitro
NCc1nccn1Cc1cccnc1	51004283	JBKOSABIWBVTPF-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
c1cncc(CO[C@H]2CCNC2)c1	51782607	DUNDEYKIQYKAEQ-JTQLQIEISA-N	178.235	0.960	0	40	ACAB	
NNc1ccc(C2CC2)nn1	54931308	ZAYUKNGGBCPGAI-UHFFFAOYSA-N	150.185	0.640	0	40	ACAB	in-vitro
O=Cc1ccc(C=O)c(C=O)c1C=O	60117298	DXAGTOYHHAXARL-UHFFFAOYSA-N	190.154	0.937	0	40	ACAB	
CCOC(=O)c1nnc(C)n1C	71009381	SZLQTUYAWNWGSQ-UHFFFAOYSA-N	169.184	0.300	0	40	ACAB	
Cc1nnc(CN2CCNCC2)s1	71507730	VKUUWJPZHIKMFH-UHFFFAOYSA-N	198.295	0.252	0	40	ACAB	
Cc1cc(CCO)c[nH]c1=O	72222728	OBUWWXVEXLXHCK-UHFFFAOYSA-N	153.181	0.218	0	40	ACAB	
Nc1cc([C@H]2CCCNC2)n[nH]1	72226781	BMCNYDCBLREYRF-LURJTMIESA-N	166.228	0.459	0	40	ACAB	
Cn1nccc1C1CC(=O)C1	72233208	WFPFLQXMSGJSOG-UHFFFAOYSA-N	150.181	0.867	0	40	ACAB	
O=C(O)Cn1cc(C2CC2)nn1	75772259	PGGUTDRSAKTKPT-UHFFFAOYSA-N	167.168	0.240	0	40	ACAB	in-vitro
Nc1ccc(OC2CCNCC2)nc1	77254130	YRWVAOJXDWEFBI-UHFFFAOYSA-N	193.250	0.795	0	40	ACAB	
CC1([C@H]2CCCNC2)OCCO1	82855542	FKIVTIRRGATDKG-QMMMGPOBSA-N	171.240	0.749	0	40	ACAB	in-vitro
C1CO[C@@H](C2CCOCC2)CN1	82855567	LFAISQIGFHWQKY-SECBINFHSA-N	171.240	0.401	0	40	ACAB	
CNCCCNCCCC(=O)O	88613613	MZDCDJTWWWGCHT-UHFFFAOYSA-N	174.244	0.050	0	40	ACAB	
O=C(O)[C@@H]1OCCOC12CCCC2	96509480	XVPFGLAHVANKJM-ZETCQYMHSA-N	186.207	0.799	0	40	ACAB	
CN(C)C[C@H]1[C@@H](CO)[C@H]2C=C[C@H]1C2	100513740	DIQDXPBIFAYNCC-MMWGEVLESA-N	181.279	0.979	0	40	ACAB	
O[C@@]12C[C@@H]3[C@@H]4C[C@@H](O1)[C@H]1[C@H]4C[C@@H]3[C@@H]12	104107408	LMVVLBAUVNAUMW-AQLPYZFRSA-N	178.231	0.996	0	40	ACAB	
CN1CC2CCC1(CO)CC2	167613007	WAAHHNOAOQITJY-UHFFFAOYSA-N	155.241	0.853	0	40	ACAB	
Cc1ccc[n+]([BH2-][n+]2cccc(C)c2)c1	195794851	CJXKBEQHOHXZNS-UHFFFAOYSA-N	199.086	0.274	0	40	ACAB	
C[C@H]1C[C@@H](O)CN1CC1CC1	217872474	ZPFXUVVKSJTCDZ-IONNQARKSA-N	155.241	0.852	0	40	ACAB	
COC(=O)[C@H](N)c1cccc(N)c1	1857782614	ZHALMFALQBHVTP-MRVPVSSYSA-N	180.207	0.442	0	40	ACAB	
CSc1nc(O)cc(=O)n1C	1683991	GSRVGERUVCNBSG-UHFFFAOYSA-N	172.209	0.208	0	40	ACAB	
C/C=C(\C)C(N)=O	1763170	KFTHUBZIEMOORC-ONEGZZNKSA-N	99.133	0.438	0	40	ACAB	
CC(C)(O)[C@H]1CC[C@](C)(O)[C@@H](O)C1	2123339	KANCZQSRUGHECB-NRPADANISA-N	188.267	0.669	0	40	ACAB	endogenous,in-man
CCOC(=O)/C=C(\C)Nn1cnnc1	2573041	XVZRDSUYUFVMCG-QPJJXVBHSA-N	196.210	0.289	0	40	ACAB	
N=C(N)S[C@@H]1CCC[C@H]1O	4429059	YELLSUMDMDZXJI-RFZPGFLSSA-N	160.242	0.526	0	40	ACAB	
COc1cc(=O)[nH]c(=S)[nH]1	5285608	SIKAJJQKWYQANL-UHFFFAOYSA-N	158.182	0.441	0	40	ACAB	
OCc1n[nH]c(C2CC2)c1F	18590193	KDEUXIJTHHDKQK-UHFFFAOYSA-N	156.160	0.919	0	40	ACAB	
CC(C)N1CCC(NN)CC1	19273454	LWCQGKZOFRYVCC-UHFFFAOYSA-N	157.261	0.323	0	40	ACAB	
O=C(NC1CCCC1)[C@@H]1CCNC1	19686056	PTNNSRNFBZGSCD-MRVPVSSYSA-N	182.267	0.655	0	40	ACAB	
C[C@H]1CNCCN1C(=S)S	31302418	HLYCTXRRGDDBOW-YFKPBYRVSA-N	176.310	0.495	0	40	ACAB	
Cc1cccc(CNCCC(N)=O)c1	32629210	ZRPOIYZVEWMPIL-UHFFFAOYSA-N	192.262	0.960	0	40	ACAB	
Cn1cnc2c1CC[C@@H](C(=O)O)C2	34449455	JUDQSGUUCROTSW-ZCFIWIBFSA-N	180.207	0.610	0	40	ACAB	
CN(C)C(=O)c1ccccc1CO	34499925	YAJRYJSLJWFNJU-UHFFFAOYSA-N	179.219	0.881	0	40	ACAB	
CCN(CC)C(=O)[C@@H]1C[C@H]1C(=O)O	37460632	XXFWXVNORLWIEJ-RNFRBKRXSA-N	185.223	0.576	0	40	ACAB	
Cc1c(C(=O)NCC2CC2)cnn1C	40051769	AZZJIXLXXSGAGO-UHFFFAOYSA-N	193.250	0.868	0	40	ACAB	
CCOC(=O)[C@@H](COC)NC1CC1	45506746	VOOJKEYWUQROJS-MRVPVSSYSA-N	187.239	0.317	0	40	ACAB	biogenic
CC[C@@H](C)[C@H](CN)NC	50269974	OWWSIPIIMBTABG-RQJHMYQMSA-N	130.235	0.579	0	40	ACAB	
CC[C@H](N)C(=O)N[C@@H]1CCCOC1	71023768	ZPESVZMFGMSOLR-SFYZADRCSA-N	186.255	0.019	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](O)C1(C)C	72207071	RTLVMNUNRIGUDL-BQBZGAKWSA-N	172.224	0.957	0	40	ACAB	
CN(C)c1ccnc([C@H]2CCCN2)n1	72343759	SXHCHTMTUXUJCV-MRVPVSSYSA-N	192.266	0.967	0	40	ACAB	
CC(C)(C)C[C@H](O)[C@@H](N)C(=O)O	74308673	INBFEQSUZBYTLW-NTSWFWBYSA-N	175.228	0.195	0	40	ACAB	in-vitro
O=C1NC[C@H](c2ccccn2)N1	77261418	VZRYDWZSEUDDGR-SSDOTTSWSA-N	163.180	0.436	0	40	ACAB	
NCCN1CCC(F)(F)C1	90609810	LBIOMKUSKYNSCF-UHFFFAOYSA-N	150.172	0.286	0	40	ACAB	
CCn1cc([C@@H]2C[C@H]2N)cn1	96509248	UPRHBEBDTSXHGQ-JGVFFNPUSA-N	151.213	0.718	0	40	ACAB	
COc1c(F)c(C(=O)O)nn1C	96509320	YJGYPMJQBOBEIX-UHFFFAOYSA-N	174.131	0.266	0	40	ACAB	
COC(=O)[C@H]1C(=O)C[C@@H]2CC[C@@H]1N2C	100460747	WXEMSGQRTGSYOG-ACLDMZEESA-N	197.234	0.211	0	40	ACAB	
O=C1CC(c2cccnc2)=NN1	100907201	NVYHUEPVECYGAH-UHFFFAOYSA-N	161.164	0.306	0	40	ACAB	
C[C@H]1CNC[C@@H]1F	107263048	HPCFSOFBKLAFII-WHFBIAKZSA-N	103.140	0.564	0	40	ACAB	
CN(N)c1ccc(F)cn1	145772875	DCRKOTGMBORYBO-UHFFFAOYSA-N	141.149	0.531	0	40	ACAB	
c1nnc(N2CCC2)s1	146889549	RMKVODZOBVIBHZ-UHFFFAOYSA-N	141.199	0.748	0	40	ACAB	
[N-]=[N+]=NCCOCCON	201030946	YRVSYZYCAWDJKK-UHFFFAOYSA-N	146.150	0.204	0	40	ACAB	
O=C1CCN[C@@H](c2ccccc2)N1	210305899	JMBNOOZLGDKBBZ-SNVBAGLBSA-N	176.219	0.795	0	40	ACAB	
O=C(N[C@@H]1CCC[C@H]1O)C1CCC1	306237953	PEDWOOMALFNLHV-RKDXNWHRSA-N	183.251	0.816	0	40	ACAB	
N=C(N)[C@H]1CCc2oncc2C1	575424778	MTTPINFPOJEBAL-YFKPBYRVSA-N	165.196	0.715	0	40	ACAB	
O[C@@H]1CCC2(CC2)NC1	616567997	SPAHPXNPAMEFTR-ZCFIWIBFSA-N	127.187	0.263	0	40	ACAB	
CCN(CC)C(=O)N1CC1	1756765	HOPKFWFNHSDVSQ-UHFFFAOYSA-N	142.202	0.764	0	40	ACAB	
NNC(=S)NC1CCCC1	2440930	ZSVWXYUYZJUUCU-UHFFFAOYSA-N	159.258	0.267	0	40	ACAB	in-vitro
C[C@H](C(=O)O)[C@@H](C)N	2585948	RRWPLOJQTOADRZ-IUYQGCFVSA-N	117.148	0.054	0	40	ACAB	
CC(=O)O[C@]1(C)CCS(=O)(=O)C1	4110753	PFILHHQLSCARGI-SSDOTTSWSA-N	192.236	0.127	0	40	ACAB	
C[C@H]1C[C@H](O)[C@H](C)N(C)C1	4343860	FYSXYJLZTKYTDU-FXQIFTODSA-N	143.230	0.707	0	40	ACAB	
Nc1c(O)c2ccc(O)cc2oc1=O	6567221	QVNNPTBCHMRANE-UHFFFAOYSA-N	193.158	0.786	0	40	ACAB	in-vitro
O=Cc1cnn(CC(F)F)c1	12395186	FQBYBZSKPXZIAH-UHFFFAOYSA-N	160.123	0.961	0	40	ACAB	in-vitro
CC(C)S(=O)(=O)[C@H](C)C(=O)O	19431244	GMNRCTYVFSEYMB-RXMQYKEDSA-N	180.225	0.283	0	40	ACAB	in-vitro
NC[C@H](O)c1ccc(F)c(F)c1	20283826	CXJWXUGRWAXKAF-QMMMGPOBSA-N	173.162	0.957	0	40	ACAB	in-vitro
COC(=O)c1nscc1N	34134802	WAZIIMXTDNUMIX-UHFFFAOYSA-N	158.182	0.512	0	40	ACAB	in-vitro
CNC(=O)c1cc(OC)ccc1N	34170553	BDORBSSOFNENAA-UHFFFAOYSA-N	180.207	0.637	0	40	ACAB	in-vitro
CCC[C@H](N)CN1CCCN(C)CC1	36873598	KSDCXOJWZADPIX-NSHDSACASA-N	199.342	0.751	0	40	ACAB	
CC[C@H]1CCCN1C(=O)C(=O)O	37915450	PGATYKHTAGMWFI-LURJTMIESA-N	171.196	0.472	0	40	ACAB	in-vitro
Oc1nc(-c2ncccn2)no1	37926757	NEMHIHAGDKMIKJ-UHFFFAOYSA-N	164.124	0.232	0	40	ACAB	in-vitro
COc1cnc(CO)cc1OC	39233992	WEKYFXSPOXGUQS-UHFFFAOYSA-N	169.180	0.591	0	40	ACAB	in-vitro
O=c1[nH]c2cccc(O)c2[nH]1	39341968	CPBGGIHYAYWNDD-UHFFFAOYSA-N	150.137	0.562	0	40	ACAB	
COCCO[C@H]1CCC[C@H]1O	44222545	DQOUFWPLWPEPLL-SFYZADRCSA-N	160.213	0.563	0	40	ACAB	
CN1CCC[C@H]1[C@@H]1CCCN1	51360047	OWKCKFLYGJEUPI-IUCAKERBSA-N	154.257	0.833	0	40	ACAB	
Cn1cc([C@H]2C[C@H](N)CCO2)cn1	69851082	LUJBSCAJUSLCOU-RKDXNWHRSA-N	181.239	0.599	0	40	ACAB	
CCOC(=O)c1cc(OCC)n[nH]1	72209346	WNZBTCZIIMAMBK-UHFFFAOYSA-N	184.195	0.985	0	40	ACAB	in-vitro
CC(=O)[C@@H]1NCCC[C@H]1C	72233186	QVRPZVLGVSNFDF-HTRCEHHLSA-N	141.214	0.964	0	40	ACAB	
N[C@H]1CC[C@H](c2ccccc2)NC1=O	75579854	YMCIWBQWDBAHOC-VHSXEESVSA-N	190.246	0.965	0	40	ACAB	
O=C1CCCC[C@H]1[C@@H]1COCCN1	82162913	NCQBNMVGQRGUHD-IUCAKERBSA-N	183.251	0.734	0	40	ACAB	in-vitro
C=CC(=O)Nc1cccc(C(=O)O)n1	82500201	KMMLXTIZASPDKN-UHFFFAOYSA-N	192.174	0.904	0	40	ACAB	
CC[C@H](O)C1COC1	82835646	HACRLPBEGSHDAA-LURJTMIESA-N	116.160	0.404	0	40	ACAB	
Cc1ccc([C@H](N)CO)cn1	82841442	UOABAZVGJCSWOV-MRVPVSSYSA-N	152.197	0.382	0	40	ACAB	
NC[C@H](CC(=O)O)C(F)(F)F	82855348	UJSHWEULYXPUCV-VKHMYHEASA-N	171.118	0.598	0	40	ACAB	in-vitro
CN[C@H](C(=O)OC)C1CCC1	87585350	QEBPYPMKUHHANR-ZETCQYMHSA-N	157.213	0.548	0	40	ACAB	
CC1(C)C(=O)NCC12CCNCC2	91365929	DFUTZOIHRTZNHS-UHFFFAOYSA-N	182.267	0.512	0	40	ACAB	in-vitro
CNC[C@H](C)N(C)C	95079704	SOIRNMUAUJFUMN-LURJTMIESA-N	116.208	0.156	0	40	ACAB	
Nc1ccn(C(F)F)c(=O)c1	96510667	MLROLQMSAHRFGA-UHFFFAOYSA-N	160.123	0.826	0	40	ACAB	
CS(=O)(=O)[C@H]1CCCCNC1	98095765	QTOOOBZUCATRPS-ZETCQYMHSA-N	177.269	0.173	0	40	ACAB	in-vitro
OC[C@@H]1C2C[C@H]3C1[C@@H]3C2	104086617	FXWAAWHDZRKKNY-FXNUYJDWSA-N	124.183	0.881	0	40	ACAB	
CNc1nccc(CO)n1	104676934	RNCJXBLOAUIRSX-UHFFFAOYSA-N	139.158	0.011	0	40	ACAB	
O=C(O)[C@@]12CC[C@@H]1C2	104730481	URZGHXFWPDANHP-INEUFUBQSA-N	112.128	0.871	0	40	ACAB	
Cc1ncc([C@@H](N)[C@H]2CCCO2)cn1	217684374	JMKLXKBINPTZJT-NXEZZACHSA-N	193.250	0.964	0	40	ACAB	
CC(C)n1ncc(C=O)c1C(=O)O	225736713	WOIXOUCPSUTOFC-UHFFFAOYSA-N	182.179	0.975	0	40	ACAB	
C[C@@H]1[C@H](N)C(=O)N1c1ccccc1	225775692	HPWWFBYRGUSZJS-APPZFPTMSA-N	176.219	0.749	0	40	ACAB	
COC(=O)Cn1ccc(C(F)F)n1	238855458	RXHQACUMYWQMHE-UHFFFAOYSA-N	190.149	0.994	0	40	ACAB	
COc1ccc([C@H](CN)C(N)=O)cc1	242522466	ITSTYJVYCSVVCD-VIFPVBQESA-N	194.234	0.223	0	40	ACAB	
O=C(O)C[C@@H]1[C@@H]2CCO[C@H]21	307713375	BSJJLACUCPUTRB-HBPOCXIASA-N	142.154	0.496	0	40	ACAB	
Cn1cnc(OCC2CCC2)cc1=O	585652029	JSTAZYDMZIBVMR-UHFFFAOYSA-N	194.234	0.959	0	40	ACAB	
Cn1c(Cl)nc2cc[nH]c2c1=O	1772769000	BDJOTARCONITMN-UHFFFAOYSA-N	183.598	0.915	0	40	ACAB	
CNc1nccnc1[C@H]1CNCCO1	2037834862	YJFIFMQTPXXEKQ-SSDOTTSWSA-N	194.238	0.179	0	40	ACAB	
N=C(N)CCn1cccc1	1442800	XBPKUTOTRXCCPU-UHFFFAOYSA-N	137.186	0.814	0	40	ACAB	
CCOC(=O)C(=O)Cc1cccnn1	1592347	GEMVXGZBNSVVGD-UHFFFAOYSA-N	194.190	0.151	0	40	ACAB	
Nc1nc(S)nc2snnc12	1645214	PMUWYAUFNZXJPC-UHFFFAOYSA-N	185.237	0.352	0	40	ACAB	
C[C@H]1C[C@H](C)NC(=S)N1	6481484	CYAIPFCCRKIPBA-WHFBIAKZSA-N	144.243	0.631	0	40	ACAB	
O=C(O)c1cccnc1-n1cncn1	12505768	JVRBJJCNDSCZJV-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	in-vitro
CCOC(=O)Cc1csc(=O)[nH]1	12926575	VNTBUKWXDXMDSQ-UHFFFAOYSA-N	187.220	0.542	0	40	ACAB	
CCOC(=O)CCNN(C)C	19167381	YOZNOKNEBAAMKA-UHFFFAOYSA-N	160.217	0.006	0	40	ACAB	
Cc1ccnc(N2CCOCC2)c1N	20357586	ZIOVOFQTQKEYNT-UHFFFAOYSA-N	193.250	0.809	0	40	ACAB	
CSCC[C@@H](N)[P@@H](=O)O	29326783	CZRBNMUARBZMHQ-BYPYZUCNSA-N	169.186	0.491	0	40	ACAB	in-vivo
C[C@@H](O)c1ncc[nH]1	34448613	SQFWQHCKCDSOJK-SCSAIBSYSA-N	112.132	0.463	0	40	ACAB	in-vitro
O=C(O[C@H]1CCNC1)C1CC1	42769228	KSWNGBQNXYRDKA-ZETCQYMHSA-N	155.197	0.302	0	40	ACAB	
c1ccc(CO[C@@H]2CCNC2)nc1	51782601	FIXUFKVTRYTERV-SNVBAGLBSA-N	178.235	0.960	0	40	ACAB	in-vitro
Cc1noc(S)n1	57218479	XCUUXCDIVKRONM-UHFFFAOYSA-N	116.145	0.667	0	40	ACAB	
Cc1cnc2nn[nH]c2c1	72231228	QTMOLNVMXBQKSP-UHFFFAOYSA-N	134.142	0.661	0	40	ACAB	
CCc1nnc(N)nc1CC	75539627	BZQZUYWMLBVGNN-UHFFFAOYSA-N	152.201	0.579	0	40	ACAB	in-vitro
CC(C)[C@H]1COCC(=O)N1	82046949	DGOLJYXTOMTIEE-ZCFIWIBFSA-N	143.186	0.157	0	40	ACAB	in-vitro
C[C@@]1(C(=O)O)CCO1	85210583	KLHHPSLZRBPPKG-YFKPBYRVSA-N	116.116	0.250	0	40	ACAB	
c1ccc([C@@H]2CNCCN2)nc1	95642268	UGHMAQBZWONQLH-VIFPVBQESA-N	163.224	0.316	0	40	ACAB	
Oc1ccnc2c1CCN2	95845636	LZJFYKMNPOHCRG-UHFFFAOYSA-N	136.154	0.755	0	40	ACAB	
COC(=O)[C@H]1CNCC12CCC2	98113585	KMHQNENKIORXOA-SSDOTTSWSA-N	169.224	0.549	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@@H]1C(F)F	104721596	AQPYFAYLGMEWCD-STHAYSLISA-N	136.097	0.972	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](OC)O[C@@H]1OC	116553816	KOTZIJSZRBWTCM-BBVRLYRLSA-N	190.195	0.141	0	40	ACAB	
COC(=O)[C@]12CC[C@@]1(C(=O)O)C2	139933578	ZRUIUIVTEFLETK-JGVFFNPUSA-N	170.164	0.414	0	40	ACAB	
Cc1cccc(-n2[nH]nnc2=O)c1	166380101	CTWTUDCYWVGJEH-UHFFFAOYSA-N	176.179	0.264	0	40	ACAB	
OC[C@H]1C[C@]12CCCNC2	215153378	MUZPBBXMRVAAOW-SFYZADRCSA-N	141.214	0.368	0	40	ACAB	
C[C@@H]1C[C@H](CO)c2cnn(C)c2N1	225812718	VKOHPTCOTGYEIE-RNFRBKRXSA-N	181.239	0.700	0	40	ACAB	
O[C@H]1COC[C@@H]1N1CCCCCC1	238704860	GXAQJGZTWWCAFC-UWVGGRQHSA-N	185.267	0.622	0	40	ACAB	
C[C@H](N)CN1CCN2CCC[C@H]2C1	242554609	MOJGBJFRYFNLNX-UWVGGRQHSA-N	183.299	0.114	0	40	ACAB	
CN(C)C(=O)[C@@H]1CC2(CCC2)CN1	256054803	XWAQMFRTMZBWBX-QMMMGPOBSA-N	182.267	0.607	0	40	ACAB	
Cc1nc(CN)ccc1O	953077147	SJVPRKHQGLMQLT-UHFFFAOYSA-N	138.170	0.554	0	40	ACAB	
O=Cn1c(=O)[nH]c2ccccc21	1510334	BXSVSPGIIKCJHA-UHFFFAOYSA-N	162.148	0.368	0	40	ACAB	
OCCOc1ccc2c(c1)OCO2	1663775	FAZVALCJVBCDEH-UHFFFAOYSA-N	182.175	0.786	0	40	ACAB	
O[C@H]1C[C@@H]2CC[C@H]1O2	2559144	DXJWCIYSWHNWHQ-HCWXCVPCSA-N	114.144	0.299	0	40	ACAB	
CCCCNC(=O)NCCN(C)C	2668862	VLFSUUBWJQWJKY-UHFFFAOYSA-N	187.287	0.647	0	40	ACAB	
CC(C)NCCSC1=NCCN1	3896993	HZSFXWXCYYPBNG-UHFFFAOYSA-N	187.312	0.677	0	40	ACAB	
CC[C@H]1CCNC(=O)C1	5932981	PCSOIFCXHXFRPF-LURJTMIESA-N	127.187	0.923	0	40	ACAB	in-vitro
NCCCC(=O)NCc1ccccn1	11755322	MGCXFHZKUDEJOE-UHFFFAOYSA-N	193.250	0.437	0	40	ACAB	
CC(C)C[C@H](N)C(=O)NC(C)C	11960864	AEIHZGOSMYYCAH-QMMMGPOBSA-N	172.272	0.884	0	40	ACAB	
Cc1nc([C@@H]2CCCN2)cc(=O)[nH]1	19685941	PSNBYAKIOBJSPM-ZETCQYMHSA-N	179.223	0.503	0	40	ACAB	
COC(=O)CCNC[C@H]1CCCO1	19736902	AKQVSTFBBJAHGJ-MRVPVSSYSA-N	187.239	0.318	0	40	ACAB	in-vitro
C[C@@H](NC(=O)C(=O)O)c1ccccc1	20184955	RVIXKSXCAWSWSX-SSDOTTSWSA-N	193.202	0.948	0	40	ACAB	
C[C@H]1Cc2ccccc2N1C(=O)CO	21952236	IBFATXRODHAWII-QMMMGPOBSA-N	191.230	0.957	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@@H]2CCO[C@@H]21	32629421	WWOUNQUZFPEFBG-LMVFSUKVSA-N	128.127	0.106	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CO[C@H](C(C)(C)C)N1	32915223	FCOMFAAEZRWCKY-POYBYMJQSA-N	187.239	0.520	0	40	ACAB	
CC(C)COC(=O)[C@@H](C)N	34140490	SZHJHAOHDNDHMA-ZCFIWIBFSA-N	145.202	0.533	0	40	ACAB	
Cc1cccn2c(CCN)nnc12	36240479	CGSQZZPEMBEGHE-UHFFFAOYSA-N	176.223	0.539	0	40	ACAB	
O=C(O)[C@@H]1NC[C@H]2CCC[C@H]21	39057804	KWRNCAUXSJOYQO-FSDSQADBSA-N	155.197	0.459	0	40	ACAB	in-vitro
Cc1nnc(CN)n1C1CC1	42031395	HHRQDUMUIKOXIB-UHFFFAOYSA-N	152.201	0.380	0	40	ACAB	in-vitro
OCCc1ccc(F)nc1	44380130	KPWCQVPMRCFVFV-UHFFFAOYSA-N	141.145	0.756	0	40	ACAB	
N[C@@H]1CCN(c2cnccn2)C1	50244245	FIXFLWTURNAYBE-SSDOTTSWSA-N	164.212	0.014	0	40	ACAB	
CC[C@@H]1CN(C)C[C@@H]1N	60250293	BUMPPBOTOYSNPL-RQJHMYQMSA-N	128.219	0.285	0	40	ACAB	
O[C@@H]1CCN(c2cnccn2)C1	61707543	ZUFKVTACICNZEH-SSDOTTSWSA-N	165.196	0.048	0	40	ACAB	
OCc1nc(O)cc(C(F)(F)F)n1	62701295	FLKXAAOISFAANP-UHFFFAOYSA-N	194.112	0.693	0	40	ACAB	
Cc1ccnc(CCO)n1	66309389	NFEFEFWCUNKTGZ-UHFFFAOYSA-N	138.170	0.320	0	40	ACAB	in-vitro
Cn1nccc1[C@@H](N)c1cccnc1	69020423	JOPCEVXFBARSJY-JTQLQIEISA-N	188.234	0.863	0	40	ACAB	
C[C@@H](CC(=O)N(C)C)[C@@H](C)N	72208154	WHOFVPGJKMHRJV-NKWVEPMBSA-N	158.245	0.448	0	40	ACAB	
C[C@H](N)[C@H](C)C(=O)O	75519381	RRWPLOJQTOADRZ-IMJSIDKUSA-N	117.148	0.054	0	40	ACAB	
C[C@H]1CNC[C@H](C(F)(F)F)O1	75767004	BPVZRPRBZRIGRK-CRCLSJGQSA-N	169.146	0.926	0	40	ACAB	in-vitro
Cn1nccc1[C@@H]1CNCCCO1	82874246	ZCLUCTWDLZHCIA-VIFPVBQESA-N	181.239	0.471	0	40	ACAB	
CN(CCO)c1ccc(C=O)cn1	87717642	XHSKOYWRZGSNRU-UHFFFAOYSA-N	180.207	0.323	0	40	ACAB	in-vitro
CC1(C)CC(C(=O)O)(C(=O)O)C1	96102797	SBDFBYFIOYLJHL-UHFFFAOYSA-N	172.180	0.962	0	40	ACAB	
COCC1(CO)CCC1	96515645	DVVXHZFRTVSMOW-UHFFFAOYSA-N	130.187	0.795	0	40	ACAB	in-vitro
N[C@H]1C[C@H]2CCCCN2C1	101383618	DNWGGLVQANNAHV-JGVFFNPUSA-N	140.230	0.572	0	40	ACAB	in-vitro
O=c1cc(O)n2c(n1)SCC2	102860118	AUEVBDJNHNLNGK-UHFFFAOYSA-N	170.193	0.055	0	40	ACAB	
O=C(C1CC1)N1[C@H]2CC[C@H]1CC(O)C2	113154127	MGQCVZOVTHZSQH-IUCAKERBSA-N	195.262	0.911	0	40	ACAB	
O=C1C[C@H]2CC[C@H]1[C@H]2C(=O)O	140938864	TUPCIGSDBIBQQS-XAHCXIQSSA-N	154.165	0.686	0	40	ACAB	
C=C[Si](C)(N(C)C)N(C)C	195765735	FIRXZHKWFHIBOF-UHFFFAOYSA-N	158.321	0.907	0	40	ACAB	
O=C(O)C[C@@H]1[C@H]2CCO[C@H]21	211760663	BSJJLACUCPUTRB-WYDQCIBASA-N	142.154	0.496	0	40	ACAB	
COCCN1C[C@H](O)C[C@@H]1C	217872308	SKSGRCRZAICPBH-JGVFFNPUSA-N	159.229	0.088	0	40	ACAB	
CC(=O)N1C[C@@H]2C[C@]1(C)CC[C@@H]2O	225797426	GLLBKCIHHHKWOP-GUBZILKMSA-N	183.251	0.768	0	40	ACAB	
Cc1cc(N[C@H]2CC[C@H]2O)ncn1	585297484	FHHRWGAERAHVRR-JGVFFNPUSA-N	179.223	0.720	0	40	ACAB	
Cc1cc(CN[C@H]2CC[C@@H]2O)no1	585298220	RLYWNQITGYWUBD-IUCAKERBSA-N	182.223	0.596	0	40	ACAB	
F[C@@H]1COC[C@H]1Oc1cnccn1	1776008982	FBBNSVHQSUARQV-RNFRBKRXSA-N	184.170	0.592	0	40	ACAB	
CCOC(=O)[C@H](O)c1ccc(O)cc1	157074	VLOUFSKXRCPIQR-SECBINFHSA-N	196.202	0.989	0	40	ACAB	in-vitro
COc1ccc(OC)c2c(=O)c(=O)c12	367435	QCWVOKJQWOQRCR-UHFFFAOYSA-N	192.170	0.453	0	40	ACAB	
C[C@H]1CC[C@H](CO)O1	405116	PCZHHBOJPSQUNS-NTSWFWBYSA-N	116.160	0.546	0	40	ACAB	
OC[C@@H]1CCC[C@H]1CO	1577873	NXKFMUFJMLNJOB-BQBZGAKWSA-N	130.187	0.387	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H](N)P(=O)(O)O	1707647	NOQKPEWLSMCOFU-WHFBIAKZSA-N	167.145	0.495	0	40	ACAB	
CCCCOC(=O)[C@H]1CCNC1	2527321	GPAHFRRSJVMHAT-QMMMGPOBSA-N	171.240	0.939	0	40	ACAB	in-vitro
O=Cc1ccc(C=O)[nH]1	2559042	MKVBQBLIGAFRIY-UHFFFAOYSA-N	123.111	0.640	0	40	ACAB	in-vitro
CCCC[C@@]1(C)NC(=O)NC1=O	3270854	DODOBUMYRADSQT-MRVPVSSYSA-N	170.212	0.775	0	40	ACAB	
COP(=O)(CC1=NCCO1)OC	5511816	QTIVQVIKUHOMRZ-UHFFFAOYSA-N	193.139	0.901	0	40	ACAB	
NCCc1csc2ncnn12	6645688	VICHPQURIHVJJF-UHFFFAOYSA-N	168.225	0.292	0	40	ACAB	
O=C(O)C(n1cccn1)n1cccn1	8521102	NJDSSVBTTVUKHM-UHFFFAOYSA-N	192.178	0.211	0	40	ACAB	in-vitro
C1C[C@@H]2N=C3OCC[C@H]3N=C2O1	12402965	DLSGGUJDFDEIIQ-OLQVQODUSA-N	166.180	0.375	0	40	ACAB	
CC[C@]1(C)OC(=O)C[C@H]1C(=O)O	14000596	BDBXSROXDJGCEC-XNCJUZBTSA-N	172.180	0.803	0	40	ACAB	in-vitro
O=C1CCC[C@H]2[C@@H]3CNC[C@@H](C3)CN12	14722944	KWVYCGMBGRYVQH-UTLUCORTSA-N	194.278	0.607	0	40	ACAB	biogenic
COC(=O)N1CCC[C@@H]1C(=O)O	19815730	PNXXTNFAEIJNDV-RXMQYKEDSA-N	173.168	0.302	0	40	ACAB	in-vitro
CCn1c(C)cc(N)cc1=O	20272819	JYTCFVRSOPTBME-UHFFFAOYSA-N	152.197	0.759	0	40	ACAB	
O=C(O)c1cn(-c2cccnc2)nn1	29127657	CFLQPPVBAQNLTQ-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	in-vitro
Cn1cc(C(=O)O)c(=O)c2cccn21	34115965	UYDRBLJSDGPBJO-UHFFFAOYSA-N	192.174	0.336	0	40	ACAB	
C=C(CCN=C=O)C(=O)O	34286865	BHRUXMWFDWRUNK-UHFFFAOYSA-N	141.126	0.353	0	40	ACAB	
COC(=O)C[C@@]1(C)CCC(=O)O1	34316816	YBONZTCKXPZVAN-MRVPVSSYSA-N	172.180	0.645	0	40	ACAB	
CC[C@](C)(N)CN	35676984	NMUURUZMXPDLAB-YFKPBYRVSA-N	102.181	0.073	0	40	ACAB	in-vitro
CN1CCC2(CC1)CNC(=O)O2	36156109	UUQAOUJPTFMURW-UHFFFAOYSA-N	170.212	0.191	0	40	ACAB	in-vitro
OCCCCO[C@H]1CCCO1	36404196	NMPJHMFXHISVBR-MRVPVSSYSA-N	160.213	0.912	0	40	ACAB	in-vitro
CC[C@@H](N)C(=O)N1CCCC1	36870991	LSMYTQPMEHMSCJ-SSDOTTSWSA-N	156.229	0.346	0	40	ACAB	
COC(=O)[C@@H]1CCC[C@@H](N)C1	38518588	ZMMITUCIAZVHCG-RNFRBKRXSA-N	157.213	0.677	0	40	ACAB	in-vitro
CNCc1cccn1CCOC	45205876	MZZUNTUHEPNGMF-UHFFFAOYSA-N	168.240	0.854	0	40	ACAB	
O=C(O)C1(C(=O)N2CCCC2)CC1	50289574	YKICIQDNYQQBBL-UHFFFAOYSA-N	183.207	0.474	0	40	ACAB	in-vitro
c1cnc(O[C@@H]2CCNC2)cn1	51868441	YCJYPCXJHWHZEG-SSDOTTSWSA-N	165.196	0.217	0	40	ACAB	
CN1C(=O)C[C@H](N)[C@@H]1c1cccnc1	62208992	BOXJMJPCKDUFDJ-WPRPVWTQSA-N	191.234	0.312	0	40	ACAB	
O=S(=O)(O)[C@@H](O)C1CCCCC1	65742816	BSTKTZDZFWWUER-SSDOTTSWSA-N	194.252	0.773	0	40	ACAB	in-vitro
O=C(c1cn[nH]c1)n1cccn1	72209721	CNANKLASRPTSSA-UHFFFAOYSA-N	162.152	0.295	0	40	ACAB	
OC[C@H]1CCCN1C[C@@H]1CCCN1	72307579	WQFNLMMCEOJFQE-VHSXEESVSA-N	184.283	0.195	0	40	ACAB	in-vitro
CN[C@H]1CCCC[C@@H]1N(C)C(C)=O	79438061	KNQBLHVHXBCSEM-UWVGGRQHSA-N	184.283	0.995	0	40	ACAB	
O=C(O)c1ccnc2c1CNC2	82404402	GJXMCKJOZSEXLL-UHFFFAOYSA-N	164.164	0.383	0	40	ACAB	
Cn1cccc1[C@H]1COCCN1	82855787	VQDSLKBTXFPOMG-MRVPVSSYSA-N	166.224	0.686	0	40	ACAB	in-vitro
CN1CC[C@@H](N(CC(=O)O)C2CC2)C1	83318601	KLQOUAQSIFUAKE-SECBINFHSA-N	198.266	0.240	0	40	ACAB	
CCN(C)C(=O)c1c(N)cnn1CC	83745414	GGRIINPENHJEAP-UHFFFAOYSA-N	196.254	0.577	0	40	ACAB	
Cc1ncc(C(=N)N)cn1	84290422	BCFFASHXLUNADF-UHFFFAOYSA-N	136.158	0.069	0	40	ACAB	
O=C(C1CCNCC1)N1CCC1	88189825	MNHOGCGLTKEWMC-UHFFFAOYSA-N	168.240	0.218	0	40	ACAB	
CCOC(=O)c1ccnc(CO)n1	91369058	NUXNOUAPVRCHJK-UHFFFAOYSA-N	182.179	0.146	0	40	ACAB	
CCOc1cccc2c1C(=O)NC2=O	95218251	RRUNUZOMEZXGPY-UHFFFAOYSA-N	191.186	0.969	0	40	ACAB	in-vitro
O=C(O)c1cc2cc(O)cnc2[nH]1	95919931	BRMOTSONRACOIM-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	
Cn1cccc1CN1CCC[C@H](N)C1	96523566	QOQAQIVJCQGAAH-JTQLQIEISA-N	193.294	0.948	0	40	ACAB	
O=C1C2C[C@H]3C1[C@@H]3C2	100011838	ITDQUAQMICQLER-WATOWXBHSA-N	108.140	0.841	0	40	ACAB	
NN[C@@H]1CCc2cc(O)ccc21	104558888	GCJWCRLCUGOTAZ-SECBINFHSA-N	164.208	0.843	0	40	ACAB	
Cc1c(O)cccc1NN	104566804	DQGYPRPCRACFPP-UHFFFAOYSA-N	138.170	0.986	0	40	ACAB	
COc1ncc2nc(N)sc2n1	114086922	KFKXUFHFJAKEKI-UHFFFAOYSA-N	182.208	0.677	0	40	ACAB	
C[C@H]1CCNC[C@@H]1C(=O)N(C)C	217781199	IJVMQWQUSSPNMT-YUMQZZPRSA-N	170.256	0.320	0	40	ACAB	
C[C@H]1[C@H](C)CC(=O)CN1C	245228292	NZTJDRMYJZNZFW-RQJHMYQMSA-N	141.214	0.916	0	40	ACAB	
C[C@@H]1CCC(=O)N1C1CCNCC1	256054104	UYIYXNXPYJYHSF-MRVPVSSYSA-N	182.267	0.749	0	40	ACAB	
O[C@@H]1CC[C@H]1NC[C@H]1CCCO1	585298349	ULPBTLRLTPOVIP-IWSPIJDZSA-N	171.240	0.278	0	40	ACAB	
O[C@@H]1COC[C@H](F)C1	953117242	RIBHMDZHPXMVCM-UHNVWZDZSA-N	120.123	0.106	0	40	ACAB	
NC(=O)CCc1ccccc1O	1433352	LDJLLJYEHWTXLF-UHFFFAOYSA-N	165.192	0.810	0	40	ACAB	
CCOC(=O)[C@@H]1SCC[C@@]1(C)O	1639264	MWFFELQLOAOZSY-POYBYMJQSA-N	190.264	0.806	0	40	ACAB	
CC(=O)NCc1cccc[n+]1C	1710678	ILUPVHOVNZZVFQ-UHFFFAOYSA-O	165.216	0.147	0	40	ACAB	
CNC(=N)Nc1ccc(C(=O)O)cc1	1711372	PENAWPNXAHVARH-UHFFFAOYSA-N	193.206	0.951	0	40	ACAB	
O=C1CC2(CCCCC2)NC(=O)N1	2381645	OFWUXAJZSPLBDL-UHFFFAOYSA-N	182.223	0.919	0	40	ACAB	
Cc1ccn(CC(=O)O)c(=O)c1	4388768	TTYWNTQPYNNGLJ-UHFFFAOYSA-N	167.164	0.241	0	40	ACAB	in-vitro
NC(=S)CN1CCCCC1	4670460	UIZPJCVGVCURNY-UHFFFAOYSA-N	158.270	0.758	0	40	ACAB	
O=NN(CC(=O)O)c1ncccn1	4705932	HHBYFUDWVMEFOM-UHFFFAOYSA-N	182.139	0.049	0	40	ACAB	
CC(=N)N1N=C(C)C[C@]1(C)O	5416535	OZLGTAYUNAAMDF-ZETCQYMHSA-N	155.201	0.774	0	40	ACAB	
C[C@H](O)CNCc1cccnc1	5911943	JEGXBSNUBNRUHD-QMMMGPOBSA-N	166.224	0.552	0	40	ACAB	
CCS(=O)(=O)NCc1ccco1	6048765	HIYPLXYJYCGJLQ-UHFFFAOYSA-N	189.236	0.719	0	40	ACAB	
CO[C@@H]1C[C@@H](C)N=C(S)N1	13686422	CDBYUYPJONEINY-RFZPGFLSSA-N	160.242	0.627	0	40	ACAB	
CN(C)CC(=O)NC1CCCCC1	14218180	BWFCJWFQFTYIHH-UHFFFAOYSA-N	184.283	0.997	0	40	ACAB	
NC(=O)[C@@H]1C2C[C@@H]3C1[C@@H]3C2	17376355	ZZRRLZGIRYUZNV-CXJSFISGSA-N	137.182	0.374	0	40	ACAB	
CCn1c(C)cnc1CO	17810899	PYASKCHCLGEAIA-UHFFFAOYSA-N	140.186	0.704	0	40	ACAB	
C[C@H]1CCCCN1C(=O)CN	19514569	PKURTDDRTXPMFY-ZETCQYMHSA-N	156.229	0.346	0	40	ACAB	
CNC(=O)COc1ccc(F)cc1	19935016	MDLVFULIVFYGIH-UHFFFAOYSA-N	183.182	0.951	0	40	ACAB	
OC1(Cc2ccccn2)CCNCC1	20439057	LXUHUVGWIFPFGR-UHFFFAOYSA-N	192.262	0.739	0	40	ACAB	
CC1(C)CC[C@H](C(=O)O)N1	36437623	DEMIRSVUSWJCFT-RXMQYKEDSA-N	143.186	0.602	0	40	ACAB	in-vitro
CCC[C@H](N)C(=O)N1CCCC1	36872554	ROUVLYJZTLNDBR-QMMMGPOBSA-N	170.256	0.736	0	40	ACAB	
N[C@H]1CCN(C(=O)C(F)(F)F)C1	39054965	ZTUXUCVZUZQGGS-BYPYZUCNSA-N	182.145	0.108	0	40	ACAB	
CCn1cnc(CO)c1	39077501	CWOZLRPNGIXFRB-UHFFFAOYSA-N	126.159	0.395	0	40	ACAB	
O=CNc1ccc(NC=O)cc1	39252147	KDLCQMBNDVZRKM-UHFFFAOYSA-N	164.164	0.823	0	40	ACAB	
OC[C@H]1CCCCN1c1ncccn1	40414731	OQSRLEYHPCRRSB-SECBINFHSA-N	193.250	0.828	0	40	ACAB	
CN(CCO)C[C@@H]1CCCCN1	42783442	UQUJVTULDKKSQK-VIFPVBQESA-N	172.272	0.053	0	40	ACAB	
N[C@]1(C(=O)O)C[C@@H]1C(F)(F)F	43642224	XYADPSWBCYPNKY-ZAFYKAAXSA-N	169.102	0.351	0	40	ACAB	
CC[C@@H](O)CCCO	59380397	QVTWBMUAJHVAIJ-ZCFIWIBFSA-N	118.176	0.530	0	40	ACAB	
Cc1ccnc(N2CCC[C@@H](O)C2)n1	61859758	LDOWWLKDZADARM-SECBINFHSA-N	193.250	0.746	0	40	ACAB	
CCNc1cc(OC)ncn1	62710885	VRHBBXWIGDPPDD-UHFFFAOYSA-N	153.185	0.917	0	40	ACAB	
CN1C(=O)[C@@H](CN)Cc2ccccc21	64874327	HSXDHWILGNLRIZ-SECBINFHSA-N	190.246	0.780	0	40	ACAB	
CN(C)[C@@H](CO)c1ccncc1	70453187	VQWWECNFYNLJBP-VIFPVBQESA-N	166.224	0.677	0	40	ACAB	
Oc1cnccc1F	71255378	QDRZHKUAOGGIPE-UHFFFAOYSA-N	113.091	0.926	0	40	ACAB	in-vitro
CNC[C@H]1CCc2nnc(C)n2C1	72226597	SKQAMGAKYGBWIW-MRVPVSSYSA-N	180.255	0.368	0	40	ACAB	
O=C(O)C(=O)C1CCC1	77028604	VTIQFAXBEUIRDI-UHFFFAOYSA-N	128.127	0.440	0	40	ACAB	
c1ncc([C@H]2CCNC2)cn1	79068860	FYXLWTLBUNGETM-ZETCQYMHSA-N	149.197	0.554	0	40	ACAB	
CN(CCO)Cc1cncs1	79421996	UDFXSPVDWHWVGL-UHFFFAOYSA-N	172.253	0.567	0	40	ACAB	
CC(=O)N(C)C[C@H]1CCCNC1	79438054	DCBKFFCSDZBGFA-VIFPVBQESA-N	170.256	0.464	0	40	ACAB	
CO[C@H]1CCN(C)C1	80021924	HGVMMXPFXSHEKH-LURJTMIESA-N	115.176	0.337	0	40	ACAB	
C1NCc2snnc21	82411315	OOCQQQPFFBATQV-UHFFFAOYSA-N	127.172	0.141	0	40	ACAB	
O=C(O)c1csc([C@H]2CCNC2)n1	83282666	DQPINKNJCGAJMQ-YFKPBYRVSA-N	198.247	0.918	0	40	ACAB	
OCC[C@@H](O)C1CCC1	96527198	LCYHQJQHQWKRNG-SSDOTTSWSA-N	130.187	0.530	0	40	ACAB	
COCCN[C@@H]1CCO[C@@H]1C	98096617	TYEVHLJAVSOONI-HTQZYQBOSA-N	159.229	0.400	0	40	ACAB	in-vitro
O=C1[C@@H]2CC[C@@H]1CNC2	100074093	LKWRGVRWBYLOFM-PHDIDXHHSA-N	125.171	0.185	0	40	ACAB	
C[C@@H]1CNc2c(C(=O)O)cnn2C1	107459690	DYOBAMJYWWXONE-RXMQYKEDSA-N	181.195	0.643	0	40	ACAB	
O=C1NC(=O)[C@@H](CCC(F)(F)F)N1	148952303	SXHNKTVRBDLLOL-GSVOUGTGSA-N	196.128	0.537	0	40	ACAB	
Cc1ccc(F)c(N(C)N)n1	199543336	LBDBDMHALAVPPO-UHFFFAOYSA-N	155.176	0.839	0	40	ACAB	
COc1ccc(CN)cc1CCN	225720882	YAPCJFSMLWLVJQ-UHFFFAOYSA-N	180.251	0.655	0	40	ACAB	
O=C(O)[C@@H]1CCO[C@H]1C(F)F	225755326	OATVWVZOICMSDK-QWWZWVQMSA-N	166.123	0.741	0	40	ACAB	
CCc1nnc2sc(NN)nn12	226299825	NQBCOTICQIWOBL-UHFFFAOYSA-N	184.228	0.034	0	40	ACAB	
O=C1[C@H]2[C@H]3C4C5C6C4[C@H]3[C@H]1[C@@H]6[C@@H]52	247778830	ZNUXRCNANKUIEX-GPNXFFGMSA-N	158.200	0.799	0	40	ACAB	
CC1(C)CC[C@@H]([C@@H](O)CN)O1	256053285	QWAVWAYVTWWUTI-BQBZGAKWSA-N	159.229	0.264	0	40	ACAB	
Cc1ccc(=O)n(CC2CC2)n1	306429293	OLNUIDWVVOMFEP-UHFFFAOYSA-N	164.208	0.962	0	40	ACAB	
NC(=O)c1cnn2c1CCCC2	306868185	QRAVLHUDNKPSJA-UHFFFAOYSA-N	165.196	0.318	0	40	ACAB	
COC(=O)CC12CC(O)(C1)C2	953033947	ZCCBGURKMGXPON-UHFFFAOYSA-N	156.181	0.465	0	40	ACAB	
CCn1cnc2cncnc21	1653120	LXOLKJDDCPMPIO-UHFFFAOYSA-N	148.169	0.846	0	40	ACAB	
CNCC(=O)Nc1cccc(F)c1	3298516	RQKDJHXAPOJIDX-UHFFFAOYSA-N	182.198	0.984	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1OC1(C)C	4726176	OIYMVENNZXMYPI-YFKPBYRVSA-N	144.170	0.727	0	40	ACAB	in-vitro
COc1cccc(C(=O)NCCO)c1	4838801	GUZIXPSMUBIRPX-UHFFFAOYSA-N	195.218	0.417	0	40	ACAB	
O=C1C[C@H](CO)CN1Cc1ccco1	11893221	PCEVBTRTHRDREK-QMMMGPOBSA-N	195.218	0.620	0	40	ACAB	
CO[C@@H](C)C(C)=O	14444685	DLPGPGQJLPODMY-YFKPBYRVSA-N	102.133	0.610	0	40	ACAB	in-vitro
CN1[C@H](C(=O)O)CCC[C@H]1C(=O)O	14657971	RNUBJWUYDSOLNB-WDSKDSINSA-N	187.195	0.009	0	40	ACAB	
CNCCN(C)C(=O)c1ccccc1	15443530	HRRYEOIOBDIZTM-UHFFFAOYSA-N	192.262	0.978	0	40	ACAB	in-vitro
CCCc1c(C(=O)O)cnn1CCO	20566508	JRXZGZBNTANNND-UHFFFAOYSA-N	198.222	0.526	0	40	ACAB	in-vitro
Cc1cc(C(=O)NC2CC2)n(C)n1	28575533	PNDIMHCXTIMKFE-UHFFFAOYSA-N	179.223	0.621	0	40	ACAB	
c1csnn1	31297620	UGUHFDPGDQDVGX-UHFFFAOYSA-N	86.119	0.538	0	40	ACAB	in-vitro
CCOc1cc(C(=O)O)on1	31776848	WMZQNHZWOVCSHF-UHFFFAOYSA-N	157.125	0.772	0	40	ACAB	in-vitro
CCOC(=O)c1c(CC)n[nH]c1N	34496145	HQIVWLMIGLVBJX-UHFFFAOYSA-N	183.211	0.731	0	40	ACAB	
CCn1ccc(O)n1	34566518	FEMMUBXQRZJIIE-UHFFFAOYSA-N	112.132	0.609	0	40	ACAB	
COc1ccccc1C[C@@](C)(N)CO	38124746	DZAROKGDMCLNAC-LLVKDONJSA-N	195.262	0.947	0	40	ACAB	in-vitro
COc1cc2nn[nH]c2cc1OC	40538882	LDOWCTGCDBYSFD-UHFFFAOYSA-N	179.179	0.975	0	40	ACAB	
C[C@@H](C[S@](C)=O)C(=O)O	40960400	GMUYWEFEKTWXQE-AJAUBTJJSA-N	150.199	0.086	0	40	ACAB	in-vitro
NCCc1cncc(F)c1	44371999	KYEMPLCYHAFSAY-UHFFFAOYSA-N	140.161	0.722	0	40	ACAB	
Cc1cc(CN[C@@H]2CCC[C@H]2O)no1	44724798	IBZXRCTVHOEXMG-NXEZZACHSA-N	196.250	0.986	0	40	ACAB	
O=C(NCC1CCC1)[C@H]1COCCO1	48314916	QJPVMCSAWFYBTD-SECBINFHSA-N	199.250	0.318	0	40	ACAB	
C[C@](O)(CN)c1ccsc1	68577522	ZAJXVNUBGZQVBD-ZETCQYMHSA-N	157.238	0.914	0	40	ACAB	in-vitro
O=C(O)c1conc1[C@@H]1CCCN1	72208418	GHLOQFAFULVDQH-LURJTMIESA-N	182.179	0.797	0	40	ACAB	
CC(=O)c1c(C)nc(C)n1O	75394524	BQGDTJLACJDPTQ-UHFFFAOYSA-N	154.169	0.940	0	40	ACAB	
CNc1ncc(C(=O)O)s1	75772148	RHZXOWLIXHSMNO-UHFFFAOYSA-N	158.182	0.883	0	40	ACAB	in-vitro
N[C@@H]1CC(=O)N2CCCC[C@H]12	82406996	VUBAJLGVZNDMGM-RNFRBKRXSA-N	154.213	0.099	0	40	ACAB	in-vitro
O=C(O)Cc1cnns1	82839640	FWDWGGXOFBDLKL-UHFFFAOYSA-N	144.155	0.165	0	40	ACAB	
O=C1OCC[C@@]12CCCNC2	95080206	BKRAWQQXRQMLTH-MRVPVSSYSA-N	155.197	0.303	0	40	ACAB	
C[C@H]1C=C(C(=O)O)Nc2ncnn21	100846714	LGEITOWAWQQMSU-BYPYZUCNSA-N	180.167	0.233	0	40	ACAB	
COC(=O)C12C3[C@@H]4[C@H]5C[C@H]([C@@H]34)[C@@H]1[C@@H]52	104280701	ISEFHCPKFWTYCF-FDGGCXEVSA-N	176.215	0.917	0	40	ACAB	
Nc1nccnc1C[C@H]1CCCNC1	257276146	NSNDWQKAGSPLNL-MRVPVSSYSA-N	192.266	0.601	0	40	ACAB	
COC1CCN([C@@H]2CC[C@H]2O)CC1	306280131	HYOQPFWKDSJJHO-NXEZZACHSA-N	185.267	0.621	0	40	ACAB	
O=C(N[C@@H]1COC[C@@H]1F)C1CCC1	585298059	OQLDISFXYUQWOJ-JGVFFNPUSA-N	187.214	0.640	0	40	ACAB	
CC1(Cn2cncn2)COC1	608052280	ILQVNORKVBHTKI-UHFFFAOYSA-N	153.185	0.315	0	40	ACAB	
CN(C)c1nc2c(N)ncnc2[nH]1	266373	IJLZPLBXRPFQHT-UHFFFAOYSA-N	178.199	0.001	0	40	ACAB	biogenic
CN(C)CC(=O)Nc1ccccn1	349373	VSYOWXLVAJPMMV-UHFFFAOYSA-N	179.223	0.582	0	40	ACAB	
CCOC(=O)C[C@@H]1NC(=O)CS1	1624631	CWVMIVXNCWYTHH-ZCFIWIBFSA-N	189.236	0.129	0	40	ACAB	
NC(=O)CNc1ccccc1O	1680922	UNRPDIJNCGJBHO-UHFFFAOYSA-N	166.180	0.289	0	40	ACAB	
Nc1cc(=O)n2c(n1)SCCC2	2192844	VSPQUZHZNSMNBY-UHFFFAOYSA-N	183.236	0.321	0	40	ACAB	
Cc1cnn(Cn2nc(N)cc2C)c1	2535125	ZDLQEXOAPSPSBU-UHFFFAOYSA-N	191.238	0.784	0	40	ACAB	
COc1cncc(OC)c1N	2580751	WGTFHDOGITXBBS-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	in-vitro
c1ccc(-[n+]2nc3nonc3[nH]2)cc1	3148987	VSSFQRFAKLJSFJ-UHFFFAOYSA-N	188.170	0.223	0	40	ACAB	
C[C@@H](C(=O)O)[C@H]1SC(=O)NC1=O	3637793	KWHFVHRLIRLOLD-PWNYCUMCSA-N	189.192	0.059	0	40	ACAB	
CC(C)/C(=C/C(=O)O)C(=O)O	4095899	NJMGRJLQRLFQQX-HYXAFXHYSA-N	158.153	0.738	0	40	ACAB	endogenous,in-man
O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O	4402754	IVVOCRBADNIWDM-VZFHVOOUSA-N	184.191	0.818	0	40	ACAB	
C[C@@H]1CCNC(=O)O1	5606770	VRKYYVMHRNLUCM-SCSAIBSYSA-N	115.132	0.505	0	40	ACAB	
Cn1nc(N)cc1C1CC1	12398032	FMIAELJMRNMQHT-UHFFFAOYSA-N	137.186	0.880	0	40	ACAB	in-vitro
COCCCOC(C)=O	14679819	CCTFMNIEFHGTDU-UHFFFAOYSA-N	132.159	0.586	0	40	ACAB	
Cc1ccncc1NC=O	15884417	MXZVQXWMXOJGHV-UHFFFAOYSA-N	136.154	0.958	0	40	ACAB	
CC(C)C(=O)NC1=NC(=O)CS1	17042642	ROBFNOGRCNMSOE-UHFFFAOYSA-N	186.236	0.388	0	40	ACAB	
CC/C(C)=C1/NC(=O)NC1=O	17301793	SAJFNBFKWLDJBX-SNAWJCMRSA-N	154.169	0.510	0	40	ACAB	
NNCc1c(F)cccc1F	19171894	PJZCSMZMRXDOBP-UHFFFAOYSA-N	158.151	0.928	0	40	ACAB	
C1=CO[C@H](C2NCCCN2)CC1	19319510	CWSPAGFROOSMFX-QMMMGPOBSA-N	168.240	0.588	0	40	ACAB	
CCOC(=O)c1cc(=O)c(O)co1	22200340	MBSTYAYGWHEPPL-UHFFFAOYSA-N	184.147	0.522	0	40	ACAB	
CC(=O)NCc1cccc(CN)c1	25967027	UBGHOIDVCMBBEP-UHFFFAOYSA-N	178.235	0.781	0	40	ACAB	in-vitro
Cc1c(CN(C)C)noc1N	26512527	KBSSQZLFVLGEHO-UHFFFAOYSA-N	155.201	0.627	0	40	ACAB	
CN(C(=O)C1CC1)[C@H]1CCCNC1	37470153	VWJUCCKIOUMWPX-VIFPVBQESA-N	182.267	0.607	0	40	ACAB	
CCN(CCO)c1ncccc1CN	37899883	DXYHMAVBVDAQNV-UHFFFAOYSA-N	195.266	0.359	0	40	ACAB	
NCCNc1ncccc1N	52815284	PVJTYRGKUSSNGI-UHFFFAOYSA-N	152.201	0.034	0	40	ACAB	
CCc1nncn1C	57217743	FLPWYJGTTKUYRV-UHFFFAOYSA-N	111.148	0.378	0	40	ACAB	in-vitro
Nc1cc([C@@H]2CCCNC2)n[nH]1	72226780	BMCNYDCBLREYRF-ZCFIWIBFSA-N	166.228	0.459	0	40	ACAB	
CNC(=O)[C@@H](N)c1ccccc1OC	77295251	WVQJVUHQVPMWCB-VIFPVBQESA-N	194.234	0.441	0	40	ACAB	
Cc1nc(N)nc(CC(C)C)n1	82529028	KTMKRFIZDJEKCS-UHFFFAOYSA-N	166.228	0.961	0	40	ACAB	
CCN1CC[C@@H](CN)CC1=O	83962687	LNXRHIPFSIMJOA-SSDOTTSWSA-N	156.229	0.204	0	40	ACAB	
CC(C)n1cc(CC(=O)O)nn1	83963256	IZMXESNHLKYDOY-UHFFFAOYSA-N	169.184	0.486	0	40	ACAB	
Cc1c(C)[n+]([O-])cn1CCC(=O)O	95532067	LSQSHWFVIYKYSB-UHFFFAOYSA-N	184.195	0.213	0	40	ACAB	
Cc1cnc(CC(=O)O)nc1	107117292	LUFZCDBLOIGIHH-UHFFFAOYSA-N	152.153	0.412	0	40	ACAB	
CN1CCNC2(CC2)C1	113097843	OUPIODYKEDELNJ-UHFFFAOYSA-N	126.203	0.054	0	40	ACAB	
O=C1CCCN1CC1(C(=O)O)CC1	168624260	WMHRWSYPMHMGKI-UHFFFAOYSA-N	183.207	0.474	0	40	ACAB	
N=C(N)N1CCC[C@@H](CC(=O)O)C1	256050920	HADJIOMRSWOZIB-LURJTMIESA-N	185.227	0.067	0	40	ACAB	
CN1C(=O)[C@H](N)[C@]1(C)c1cccs1	256051513	JLFQTLDGYDZUEU-CBAPKCEASA-N	196.275	0.763	0	40	ACAB	
C[C@@H]1CCC[C@@H](N)C(=O)N1	257197896	MRSIEAYNRACDJS-PHDIDXHHSA-N	142.202	0.002	0	40	ACAB	
CCc1ccn2nc(N)nc2c1	258467072	HUGBQESOWZULNV-UHFFFAOYSA-N	162.196	0.874	0	40	ACAB	
NC(=O)N[C@@H](CO)c1cccc(F)c1	336625175	IICXRHAHROUADX-QMMMGPOBSA-N	198.197	0.527	0	40	ACAB	
c1[nH]nc2c1CCN([C@H]1CCOC1)C2	671626174	ODZQFFXRMMHNRE-VIFPVBQESA-N	193.250	0.557	0	40	ACAB	
C[C@H]1CN(CC2(O)CCC2)C[C@H](C)N1	691315918	JWKRSMSMBFOLSE-UWVGGRQHSA-N	198.310	0.584	0	40	ACAB	
Nc1ccc(N2CCOCC2)c(N)c1	319706	JCYCUIPSHRUWLN-UHFFFAOYSA-N	193.250	0.688	0	40	ACAB	in-vitro
CCCn1nnnc1NC(=O)C(C)C	386317	SBCMHRCLWBKYRE-UHFFFAOYSA-N	197.242	0.678	0	40	ACAB	
CCCn1c(=O)cc(N)n(CC)c1=O	1651834	YPSQTTRYMSZAGR-UHFFFAOYSA-N	197.238	0.022	0	40	ACAB	in-vitro
COCOC(C)=O	1688094	MDEDOIDXVJXDBW-UHFFFAOYSA-N	104.105	0.153	0	40	ACAB	
C=Cc1ccc(S(N)(=O)=O)cc1	1720088	GKGOIYMLPJJVQI-UHFFFAOYSA-N	183.232	0.977	0	40	ACAB	
CCCCCCOC[C@H](O)CO	2531050	MQVMITUCTLYRNV-SECBINFHSA-N	176.256	0.937	0	40	ACAB	
CC1(C)CC(=O)c2no[n+]([O-])c2C1	2558645	FRRUUHVEBSIPLT-UHFFFAOYSA-N	182.179	0.463	0	40	ACAB	
N[C@@H]1CCC[C@H](N2CCCC2=O)C1	19421944	GSLLESQEEKEBHP-BDAKNGLRSA-N	182.267	0.879	0	40	ACAB	in-vitro
CCCN1CCN(C[C@H](C)N)CC1	22214320	GQVJVAGOCALQIN-JTQLQIEISA-N	185.315	0.361	0	40	ACAB	
CC(C)[C@@H](CN)N1CCN(C)CC1	22921586	NZOHMOAESFGOTF-SNVBAGLBSA-N	185.315	0.217	0	40	ACAB	
COc1ccsc1C(N)=O	32192844	GJMQULWNKQLTIM-UHFFFAOYSA-N	157.194	0.856	0	40	ACAB	in-vitro
COC(=O)C12CC(C1)C2	32302899	JLFOFQQASSASLV-UHFFFAOYSA-N	126.155	0.960	0	40	ACAB	
COCc1cccc(N)c1N	39118221	NALYLNXLDCVXJX-UHFFFAOYSA-N	152.197	0.997	0	40	ACAB	
Sc1ccc(-n2ccnc2)nn1	40163945	MXKBUXIHKKSBDP-UHFFFAOYSA-N	178.220	0.951	0	40	ACAB	
NCCc1n[nH]c(=S)o1	40859793	MFIGZWYRYGWDSG-UHFFFAOYSA-N	145.187	0.233	0	40	ACAB	in-vitro
Cn1nc(CN2CCCCC2)cc1N	58083960	IRLNCULBRLGYSD-UHFFFAOYSA-N	194.282	0.988	0	40	ACAB	
Cc1nsc(N)c1S(=O)(=O)O	66308992	QMTYNEHTQXCVQL-UHFFFAOYSA-N	194.237	0.280	0	40	ACAB	
CNC(=O)[C@@H](N)c1ccc(C)cc1	77267053	IATGFJOUJHTONX-VIFPVBQESA-N	178.235	0.741	0	40	ACAB	
CS[C@@H]1CNC[C@H]1N(C)C	82164080	GZXRMSQJHZBCEH-RNFRBKRXSA-N	160.286	0.251	0	40	ACAB	in-vitro
N[C@@H](CCO)C1CCC1	82707482	FEJKAXCLIZQKBP-ZETCQYMHSA-N	129.203	0.496	0	40	ACAB	
NC1CCN(CCF)CC1	82707730	ZIINOCJZDVAKLR-UHFFFAOYSA-N	146.209	0.379	0	40	ACAB	in-vitro
CC1(C)CCNC[C@@H]1C(=O)O	84237705	CUBYRZGUSVVPJA-ZCFIWIBFSA-N	157.213	0.707	0	40	ACAB	
CCN(CC)[C@H](C)CNC	95079711	GUHPXCWZVRMQIB-MRVPVSSYSA-N	144.262	0.936	0	40	ACAB	
C1CN(CC2CC2)CC2(CNC2)O1	96050996	WLZZGNSIIIBTNX-UHFFFAOYSA-N	182.267	0.071	0	40	ACAB	
CN1C(=O)[C@H](N)[C@@H]1c1cccc(F)c1	96526114	MOWKJDMCJAISNC-BDAKNGLRSA-N	194.209	0.666	0	40	ACAB	
OC[C@H]1C[C@H]2C[C@H]1CC21OCCO1	117178244	PWDZHUDNBQRZPA-DJLDLDEBSA-N	184.235	0.768	0	40	ACAB	
CN1C[C@H]2C[C@@H](N)C[C@H]2C1	148569135	NIIZDDZWYKPZAB-RNLVFQAGSA-N	140.230	0.285	0	40	ACAB	
CCOC(=O)c1ncccc1CO	225736481	UOKSXQPZQSHYIF-UHFFFAOYSA-N	181.191	0.751	0	40	ACAB	
N=C(N)Nc1cnccc1C(=O)O	257198210	WGGCPCCASGHIER-UHFFFAOYSA-N	180.167	0.085	0	40	ACAB	
OCCN1CCCC(F)(F)C1	259663685	YCENVODZJRZVGQ-UHFFFAOYSA-N	165.183	0.710	0	40	ACAB	
c1cn2nc(OC3COC3)ccc2n1	585651460	NMQOVJREDHBMEA-UHFFFAOYSA-N	191.190	0.507	0	40	ACAB	
Cc1cc(O)cc(=O)n1C[C@@H](C)O	1547139636	WNXLYIQOPDNNKN-SSDOTTSWSA-N	183.207	0.243	0	40	ACAB	
CCC(CC)NCCO	1687476	OJHNDOBCWQCFOH-UHFFFAOYSA-N	131.219	0.757	0	40	ACAB	
Cc1cc(C)nc(NCCCO)n1	1917465	GMIIYAYIGJUBRE-UHFFFAOYSA-N	181.239	0.888	0	40	ACAB	
COc1cc[n+]([O-])c(C)c1	3165606	IKGYHDYAMVNSLP-UHFFFAOYSA-N	139.154	0.637	0	40	ACAB	
CCCN1C(=O)CC(=O)NC1=S	3308246	SBDVLHCTDDAYJA-UHFFFAOYSA-N	186.236	0.030	0	40	ACAB	
O=C(O)/C=C/c1ccc(=O)[nH]c1	3944845	GPGCFLDKCNSBSH-DUXPYHPUSA-N	165.148	0.473	0	40	ACAB	
CCOC(=O)CSc1ncn[nH]1	4898746	KWRBZESLGXYFOV-UHFFFAOYSA-N	187.224	0.460	0	40	ACAB	
CCN1CCOC1=O	5543737	BELGHMWMXFCZTP-UHFFFAOYSA-N	115.132	0.459	0	40	ACAB	
CCC(=O)N[C@@H](C(=O)O)C(C)C	6396550	ONFCFBRYSUZTJY-SSDOTTSWSA-N	173.212	0.622	0	40	ACAB	
COC(=O)/C=C1/SC(=O)NC1=O	9317276	GWUSNYRBRMGJEV-NSCUHMNNSA-N	187.176	0.026	0	40	ACAB	
C[C@H](N)CCCN	13516659	UEICEJLUNGARHQ-YFKPBYRVSA-N	102.181	0.073	0	40	ACAB	in-vitro
CC(=O)c1c(C)cc(O)[nH]c1=O	17020651	KXAZVCRSYYAAAX-UHFFFAOYSA-N	167.164	0.592	0	40	ACAB	
Cc1cc(C)c(N)c(N)n1	26438408	KOFVAOOMAVAGHM-UHFFFAOYSA-N	137.186	0.863	0	40	ACAB	
C1CCN(C[C@H]2COCCN2)C1	26898449	BNIKEYCENNZCQV-VIFPVBQESA-N	170.256	0.071	0	40	ACAB	
N=C(N)N1CCCC[C@@H]1CC(=O)O	28235990	ZDDYCVKUXCEOJQ-ZCFIWIBFSA-N	185.227	0.209	0	40	ACAB	
CCOC(=O)N1CCN(C#N)CC1	34206927	VOFTWNIPLWSHST-UHFFFAOYSA-N	183.211	0.242	0	40	ACAB	
Cc1nn(C)c(N)c1C=O	34611860	LMWISGVUHHTGQH-UHFFFAOYSA-N	139.158	0.123	0	40	ACAB	in-vitro
CCC[C@H](N)CN1CCN(C)CC1	36873498	RWFZEKIOGKHFQF-JTQLQIEISA-N	185.315	0.361	0	40	ACAB	
COC(=O)CSCCC(=O)O	37116647	KNBKPLSCDWAFFY-UHFFFAOYSA-N	178.209	0.367	0	40	ACAB	in-vitro
NNc1ccc(C(=O)NC2CC2)cn1	37737489	GHDDDRYMBDGFFA-UHFFFAOYSA-N	192.222	0.259	0	40	ACAB	
CS[C@@H](C)CO	39377167	GXCIVMULHWHONI-BYPYZUCNSA-N	106.190	0.730	0	40	ACAB	
C1CC(CNC2CC2)CCN1	40408257	NIHOSENBUUWUGW-UHFFFAOYSA-N	154.257	0.738	0	40	ACAB	
Cc1cc(NC(=O)[C@H](C)N)on1	40456428	YGEFLBHSAYVNAA-YFKPBYRVSA-N	169.184	0.269	0	40	ACAB	
Cn1ccnc1CCCO	44382896	GYLAKOUCKWSZPG-UHFFFAOYSA-N	140.186	0.345	0	40	ACAB	in-vitro
CC[C@@H](N)c1n[nH]c(C)n1	48630572	KWCLNZQGWCJRBO-RXMQYKEDSA-N	140.190	0.523	0	40	ACAB	in-vitro
CNCc1ccc(OC)nc1	51523719	OTFOOSOJJVETBP-UHFFFAOYSA-N	152.197	0.810	0	40	ACAB	
O=c1ccnc(C2CCOCC2)[nH]1	52175952	IDLFCFXMSRPZSX-UHFFFAOYSA-N	180.207	0.664	0	40	ACAB	in-vitro
NCC[C@@H](CC(=O)O)C(F)(F)F	57219050	NBFMNAOCYLBNGU-BYPYZUCNSA-N	185.145	0.988	0	40	ACAB	in-vitro
CN(C)C[C@@]1(C)CCNC1	62910971	OIMODVBOSLWPFV-QMMMGPOBSA-N	142.246	0.548	0	40	ACAB	
CNCC1CCN(C[C@H](C)O)CC1	63166244	GCXNFWJZMDDBJD-VIFPVBQESA-N	186.299	0.299	0	40	ACAB	in-vitro
O=C(O)CS[C@H]1CCOC1	69606784	XRRJVJBWAKLYGR-YFKPBYRVSA-N	162.210	0.593	0	40	ACAB	
Cc1nc2cnccn2c1C(=O)O	75567137	CKSLEPZWEOJBLM-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
NCc1c2c(n[nH]c1=O)CCCC2	77060290	DHIKVGCSCXTXJK-UHFFFAOYSA-N	179.223	0.107	0	40	ACAB	
O=C(O)[C@@H]1CCN2CCC[C@H]2C1	82401442	LJQAFSIKGCGMLS-SFYZADRCSA-N	169.224	0.945	0	40	ACAB	
O=C(O)[C@@H]1C[C@@]12CCOC2	82427172	JFLODICQTNGUOG-CAHLUQPWSA-N	142.154	0.498	0	40	ACAB	in-vitro
CC1([C@@H]2CCCNC2)OCCO1	82855541	FKIVTIRRGATDKG-MRVPVSSYSA-N	171.240	0.749	0	40	ACAB	in-vitro
O=C1OCCC12CCC(O)CC2	91302038	HHXRASSKCGPAQL-UHFFFAOYSA-N	170.208	0.855	0	40	ACAB	
CC1(C)C(=O)C[C@H]1O	95218390	HIHXJYFTNFBAKH-SCSAIBSYSA-N	114.144	0.346	0	40	ACAB	in-vitro
CCO[C@@H]1C[C@](O)(CN)C1(C)C	96300640	PMWXOLMMZHLFDC-APPZFPTMSA-N	173.256	0.511	0	40	ACAB	in-vitro
C1CC[C@H]2N[C@@H]2C1	100223101	DINLIZUFVHTMDX-PHDIDXHHSA-N	97.161	0.901	0	40	ACAB	
C1C[C@@H]2CO[C@@H]1CN2	100914603	JNYWVERKQKRXSL-RITPCOANSA-N	113.160	0.137	0	40	ACAB	
CN1CCC[C@]2(C[C@@H](N)CCO2)C1	110751529	LZEIQAFDTSFAMW-UWVGGRQHSA-N	184.283	0.589	0	40	ACAB	
Cc1ccnc(OCC(=O)O)n1	163008327	OBGGEOUFFBDAEH-UHFFFAOYSA-N	168.152	0.248	0	40	ACAB	
CC(F)(F)[C@H]1CNCCO1	211862777	TWELONZABXFMDC-RXMQYKEDSA-N	151.156	0.630	0	40	ACAB	
O=C(O)[C@H]1Cc2cncnc2CS1	225800491	WDHXOIXXLHGVPQ-SSDOTTSWSA-N	196.231	0.719	0	40	ACAB	
CCNc1nsnc1C(=O)O	238261620	LBLFKUMEXVWBGO-UHFFFAOYSA-N	173.197	0.668	0	40	ACAB	
C[S@](=O)CCNC1CSC1	306821628	KYYVNDCHZHOGRF-JTQLQIEISA-N	179.310	0.070	0	40	ACAB	
Fc1ccc(OC2COC2)nc1	585653775	KSWFQCZXTLPYPA-UHFFFAOYSA-N	169.155	0.998	0	40	ACAB	
COc1cnc(-n2cccn2)nc1	1954858247	GDQXSNDSWAAAHW-UHFFFAOYSA-N	176.179	0.671	0	40	ACAB	
Nc1cccc(P(N)(N)=O)c1	1683209	MRHMGYYQHFADBB-UHFFFAOYSA-N	171.140	0.005	0	40	ACAB	
CN(C)C(=O)OCn1ccnc1	2029305	NWQCSLYBHXHLMI-UHFFFAOYSA-N	169.184	0.539	0	40	ACAB	
OC[C@H]1C[C@@H]2CCCCN2O1	4001910	XFOFPODBJSDQGB-JGVFFNPUSA-N	157.213	0.537	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H](CC)CN1	4203182	CKBSFVQGQNNQNH-SFYZADRCSA-N	171.240	0.938	0	40	ACAB	
C/C=C\C1=NCCN1CCO	4523299	NASXOWHDLLNOKM-IHWYPQMZSA-N	154.213	0.269	0	40	ACAB	
C[C@H]1CC[C@@H](O)[C@@H]1O	4577766	KANFKJUPLALTDB-KVQBGUIXSA-N	116.160	0.138	0	40	ACAB	biogenic,in-vitro
CNC(=S)Nc1ncco1	5566430	NJDNQXQLORIDOO-UHFFFAOYSA-N	157.198	0.591	0	40	ACAB	
CC[C@H](C)NC(=O)[C@@H]1CCC(=O)N1	6358282	YYXVKJDCKWHFQN-BQBZGAKWSA-N	184.239	0.180	0	40	ACAB	
O=c1[nH]nc(Cc2ccccc2)[nH]1	6575278	BWVIJZMNBPNLNG-UHFFFAOYSA-N	175.191	0.689	0	40	ACAB	
CCCCNC(=O)C(=O)N1CCCC1	6647970	IZIUKPWDXMQTLS-UHFFFAOYSA-N	198.266	0.525	0	40	ACAB	
Cc1nc(CF)cc(=O)[nH]1	17289394	BFOODGFSIMOOBW-UHFFFAOYSA-N	142.133	0.548	0	40	ACAB	
CC(C)N(C)C(=O)[C@H]1CCCNC1	19413165	OXRIXTMBHOHTKR-VIFPVBQESA-N	184.283	0.853	0	40	ACAB	in-vitro
CN[C@H]1Cc2ccccc2[C@@H]1O	32099106	MVXMWBCEMDLFPP-UWVGGRQHSA-N	163.220	0.864	0	40	ACAB	in-vitro
O=C(O)C(=O)c1ccncc1	34240086	FFHDNMFEVBACKP-UHFFFAOYSA-N	151.121	0.349	0	40	ACAB	
CCNc1ccc(C(N)=O)cc1N	35330660	LWWJJTQLCSNCQU-UHFFFAOYSA-N	179.223	0.800	0	40	ACAB	
CCNC(=O)c1cc(N)ccn1	35674075	GIVAKIBTCUGODI-UHFFFAOYSA-N	165.196	0.414	0	40	ACAB	
O=[S@@](O)c1ccccn1	35822549	PTYNSKRKVPMPAX-UHFFFAOYSA-N	143.167	0.662	0	40	ACAB	
Cc1ccnc(NC(=O)[C@H](C)N)c1	40456490	VVZWQOWICAWLLB-ZETCQYMHSA-N	179.223	0.676	0	40	ACAB	
CC(C)(C)C(=O)N1CCC[C@@H](N)C1	41043829	XOXLNGPFBITEHA-MRVPVSSYSA-N	184.283	0.982	0	40	ACAB	
CNc1nc(N)nc(Cl)c1N	45955388	SGKBPOUNRSVSRY-UHFFFAOYSA-N	173.607	0.336	0	40	ACAB	
C[C@H](O)[C@@H](N)C(=O)OC(C)(C)C	57933700	XASPGLPXANLVTJ-NTSWFWBYSA-N	175.228	0.036	0	40	ACAB	in-vitro
Cc1cc(CCO)on1	61957977	CSLLGOLBQFQBMJ-UHFFFAOYSA-N	127.143	0.518	0	40	ACAB	
C[C@@H]1CCC[C@@H]1NCCO	70829495	VZZLRLOGBIIRNV-SFYZADRCSA-N	143.230	0.757	0	40	ACAB	in-vitro
COCc1ccc(N)cc1C(N)=O	72209212	PRTWBZMNNCQRRJ-UHFFFAOYSA-N	180.207	0.514	0	40	ACAB	
CC1(F)CNC1	72266348	WFERYMPRVKKATO-UHFFFAOYSA-N	89.113	0.318	0	40	ACAB	in-vitro
Cc1cc(N)n([C@@H]2CCOC2)n1	74923616	RPHKYMPLGYOPEE-SSDOTTSWSA-N	167.212	0.735	0	40	ACAB	in-vitro
O=C(NCC[C@H](O)C1CC1)C1CC1	77107419	NNVCMILLSVSCKP-VIFPVBQESA-N	183.251	0.674	0	40	ACAB	
CCN(CCO)C[C@H]1CCCN1C	79405925	IMXMMDXIDDPVLL-SNVBAGLBSA-N	186.299	0.395	0	40	ACAB	
C[C@@](N)(CO)C(F)(F)F	80441661	USMQWERBIFCAKK-GSVOUGTGSA-N	143.108	0.258	0	40	ACAB	
O[C@@H]1CCCN[C@@H]1C(F)(F)F	82401644	HRXOCFAASSUVGL-UHNVWZDZSA-N	169.146	0.662	0	40	ACAB	
C[C@@H](N)c1cc2c([nH]c1=O)CCC2	82673376	BBTNVBDCNPXZSI-ZCFIWIBFSA-N	178.235	0.883	0	40	ACAB	
Cc1cccc2c1N(C)C[C@@H](N)[C@@H]2O	84769137	VXDMQMUDOSCPPO-MWLCHTKSSA-N	192.262	0.806	0	40	ACAB	
CC(C)c1nn(CCO)c(N)c1N	96527733	ACJHDINQZYUQHV-UHFFFAOYSA-N	184.243	0.163	0	40	ACAB	
Nc1cc(C2CCNCC2)ncn1	96529239	UZQIHFKCLACYPV-UHFFFAOYSA-N	178.239	0.526	0	40	ACAB	
C[C@H]1CNC[C@@H](F)C1	107259331	VMUOKGGRSYSNOW-RITPCOANSA-N	117.167	0.954	0	40	ACAB	
CCO[C@@H]1CNC[C@H]1OC	113102438	MQOUJXIXNQJZEE-RNFRBKRXSA-N	145.202	0.010	0	40	ACAB	
COC(=O)C=C1CC1	114005188	CXFUQXWODUHOTN-UHFFFAOYSA-N	112.128	0.880	0	40	ACAB	
Nc1cncc(N2CCC(O)CC2)c1	122048506	CADBXOJDIDKUGR-UHFFFAOYSA-N	193.250	0.625	0	40	ACAB	
Fc1cccc(-n2cnnn2)c1	197261243	JVGBYSLFYOCKOE-UHFFFAOYSA-N	164.143	0.801	0	40	ACAB	
Nc1c[nH]c2[nH]cc(C(=O)O)c2c1=O	213666058	QURFLXVMHVUJAJ-UHFFFAOYSA-N	193.162	0.137	0	40	ACAB	
CNC[C@@H]1[C@@H]2CCO[C@H]21	216531734	ADJGNVSEIUBFEB-RRKCRQDMSA-N	127.187	0.241	0	40	ACAB	
CCn1cc(CNCCCCO)cn1	234223829	VMMCIFWNDOXHKK-UHFFFAOYSA-N	197.282	0.765	0	40	ACAB	
C1CNCCC2(C1)N=N2	238853578	KDQRQCFJODHAHY-UHFFFAOYSA-N	125.175	0.922	0	40	ACAB	
C[C@]12C[C@@H](C(=O)O)N[C@H]1CCCC2=O	307550731	OVBXFGSTJULYNF-BYULHYEWSA-N	197.234	0.561	0	40	ACAB	
O=C1NC(=O)C(C2CC2)(C2CC2)N1	156113	ACISZUHKKBVJSM-UHFFFAOYSA-N	180.207	0.385	0	40	ACAB	in-vitro
O=C1O[C@@H](C(=O)O)c2ccccc21	336769	FRHBUJIXNLOLOF-SSDOTTSWSA-N	178.143	0.983	0	40	ACAB	
COC(=O)/C(C)=C\[N+](=O)[O-]	1616182	USIWNCYWAGSARG-ARJAWSKDSA-N	145.114	0.340	0	40	ACAB	
O=C(O)Cc1ccc(O)cc1O	1845974	FSQDURCMBCGCIK-UHFFFAOYSA-N	168.148	0.725	0	40	ACAB	biogenic
C[C@H]1C[C@H](O)[C@H](C)CN1	4843853	JDAPNCWTYAIVCT-VQVTYTSYSA-N	129.203	0.365	0	40	ACAB	
COC(=O)C1=CN(C(=O)OC)CCC1	5046537	USSQIGYYTQRYSW-UHFFFAOYSA-N	199.206	0.906	0	40	ACAB	
C[C@H](O)CNC1CCCC1	5762940	XKAQGCQFXBFNLI-ZETCQYMHSA-N	143.230	0.899	0	40	ACAB	
CC(C)[C@@H](NC(=O)C1CC1)C(=O)O	11889769	KDYNQXLLPNDDMH-SSDOTTSWSA-N	185.223	0.622	0	40	ACAB	
O=C(O)c1ccc(-n2ccnc2)nn1	16124610	QEDHNJSBVURTND-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
C/C=C\C=C(C(=O)OC)C(=O)OC	16929770	LPOZQNLOUFXDEB-PLNGDYQASA-N	184.191	0.835	0	40	ACAB	
CC(C)c1c(C(=O)O)cnn1CCO	20015922	ISYCQMCZPBNBQV-UHFFFAOYSA-N	198.222	0.697	0	40	ACAB	in-vitro
Cc1c(F)cnc(N)c1O	21981856	CCFWIARDCWRFIB-UHFFFAOYSA-N	142.133	0.817	0	40	ACAB	
CCNC[C@H]1CCNC1	26898340	BUQMHUKZYMREQT-SSDOTTSWSA-N	128.219	0.205	0	40	ACAB	
CN(C)C(=O)c1cnsn1	33750662	YLOMXQDVNKYLKF-UHFFFAOYSA-N	157.198	0.240	0	40	ACAB	
COCc1cc[nH]n1	34742967	BTFRKRYIPLNIEG-UHFFFAOYSA-N	112.132	0.556	0	40	ACAB	
CSc1cc(C=O)[nH]n1	39061050	AFSVGHNXPKVXNV-UHFFFAOYSA-N	142.183	0.944	0	40	ACAB	
COC(=O)c1ccc(CO)cc1OC	39189683	SWNXCYIWLNORMJ-UHFFFAOYSA-N	196.202	0.974	0	40	ACAB	
CC(C)NC(=O)N1CCC[C@@H](N)C1	41028700	SVDLSVYPMDRYMR-MRVPVSSYSA-N	185.271	0.528	0	40	ACAB	
CCOCCOC[C@@H]1CCNC1	42771619	ZUDAEUCPKYWIJT-SECBINFHSA-N	173.256	0.649	0	40	ACAB	
COCc1nnc([C@H](C)N)o1	50284274	JDRLZVMHKIKAIQ-BYPYZUCNSA-N	157.173	0.236	0	40	ACAB	
COc1ccc(CNC2CC2)nn1	51523732	ZGVWTMBBARVDRU-UHFFFAOYSA-N	179.223	0.737	0	40	ACAB	
COC(=O)CCS[C@H]1CCNC1	51784116	FMTKTSKGVHLASD-ZETCQYMHSA-N	189.280	0.645	0	40	ACAB	
CCNCc1cnc(N)nc1	62717367	HOZJDQPNNMIRPB-UHFFFAOYSA-N	152.201	0.168	0	40	ACAB	
CC(C)(C)c1cc(N)n(CC(=O)O)n1	70824929	YIQOASNZZWAIIF-UHFFFAOYSA-N	197.238	0.847	0	40	ACAB	in-vitro
Nc1ccc([C@H]2CCCN2C=O)cn1	72212350	GWULEBKEZNFDEO-SECBINFHSA-N	191.234	0.957	0	40	ACAB	
CNC[C@@H]1CCC[C@@H]1O	75523344	GQIAIEOURDZWHB-BQBZGAKWSA-N	129.203	0.367	0	40	ACAB	in-vitro
CN(C)c1ccnc(C=O)c1	76578011	NPBXBYZPUPHVCV-UHFFFAOYSA-N	150.181	0.960	0	40	ACAB	
O=C1C[C@H](O)[C@H](O)c2ccccc21	77031627	NOCQQUBFJURTDN-VHSXEESVSA-N	178.187	0.667	0	40	ACAB	biogenic
CNCC(=O)c1ccc[nH]1	79438291	SMCNBDRXEOJZDQ-UHFFFAOYSA-N	138.170	0.417	0	40	ACAB	
CN1CCO[C@@H](CNCC2CC2)C1	82432899	LQWALWQRJAREFA-JTQLQIEISA-N	184.283	0.317	0	40	ACAB	
O[C@H]1CNC[C@@H]1N1CCCCCC1	82524058	WXOZYPXAYQJWGV-UWVGGRQHSA-N	184.283	0.195	0	40	ACAB	
Cc1ocnc1CCN	82835991	PCFQXPHLIDJWIJ-UHFFFAOYSA-N	126.159	0.484	0	40	ACAB	
CN1CCc2nc(N)ccc2C1	82855750	AYLQLJZSJWZVGJ-UHFFFAOYSA-N	163.224	0.652	0	40	ACAB	
COc1n[nH]c(C)c1CC(=O)O	83271379	LMBWEZARGUFBDH-UHFFFAOYSA-N	170.168	0.354	0	40	ACAB	
NCCOc1ccc(C(=O)O)cn1	85391651	CFXQQHVJGLNWBY-UHFFFAOYSA-N	182.179	0.117	0	40	ACAB	
Nc1cnc(F)c(F)c1	88189915	FYQBHTZYZVFHTA-UHFFFAOYSA-N	130.097	0.942	0	40	ACAB	
Nc1cc(F)ccc1-c1nnn[nH]1	95219688	WUFUMDUWZLPVGD-UHFFFAOYSA-N	179.158	0.588	0	40	ACAB	
O[C@H]1CC[C@H]2CNC[C@H]2C1	95635175	DPOLLBMYIRHSRA-RNJXMRFFSA-N	141.214	0.367	0	40	ACAB	
N[C@@H]1COCCC1(F)F	95932419	LSGKYSUJOFSICL-SCSAIBSYSA-N	137.129	0.369	0	40	ACAB	
Nc1n[nH]c2ncc(C(=O)O)cc12	96029605	VXJHBBSBNCHTOF-UHFFFAOYSA-N	178.151	0.238	0	40	ACAB	
CCS(=O)(=O)[C@@H](C)[C@@H](C)O	96519436	HPXLVIUMHYROMG-RITPCOANSA-N	166.242	0.190	0	40	ACAB	
C[C@@H]1NCCO[C@]1(O)c1ccccc1	97054374	FOJGZKHUZOIFKX-ONGXEEELSA-N	193.246	0.840	0	40	ACAB	
O=C1[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]35)[C@@H]14	100487935	WTUFOKOJVXNYTJ-VJBRACPUSA-N	174.199	0.512	0	40	ACAB	
C[C@H]1C[C@@H](CO)CCN1	107114809	WSMNQSMDEJXCTR-BQBZGAKWSA-N	129.203	0.367	0	40	ACAB	in-vitro
CC(C)N1C[C@H](O)C[C@H]1C	107218402	XTBRTPMIUKLFRC-HTQZYQBOSA-N	143.230	0.850	0	40	ACAB	
O=C(O)Cn1ccnc1Cl	108284849	PEMINOHEOWVMSN-UHFFFAOYSA-N	160.560	0.621	0	40	ACAB	
Cc1ccc(N(C)N)nc1	168206611	SZXZGSPJMACIJH-UHFFFAOYSA-N	137.186	0.700	0	40	ACAB	
C[C@@H]1CCCC[C@@H]1NC(=O)C(N)=O	170314651	XNUXJNOUJDNCQZ-RQJHMYQMSA-N	184.239	0.167	0	40	ACAB	
O=C(O)C1=NN[C@H](C(F)F)C1	217740638	NXEZWPLKFCFAFA-REOHCLBHSA-N	164.111	0.054	0	40	ACAB	
CN1C[C@@H](CN)[C@@H](c2ccco2)C1	225607466	JXEZYJBAZKLSKS-BDAKNGLRSA-N	180.251	0.884	0	40	ACAB	
C[C@@]12CC=C[C@@H](C1)C(=O)N2	225796847	GQZFPJCEBAWPSK-POYBYMJQSA-N	137.182	0.841	0	40	ACAB	
CN1C(=O)[C@H](N)[C@]1(C)c1ccncc1	256051092	HQVLNVUSYNQIMR-WPRPVWTQSA-N	191.234	0.096	0	40	ACAB	
Cc1noc(-c2cn(C)cn2)n1	306391732	AFHQYEBATRKISI-UHFFFAOYSA-N	164.168	0.779	0	40	ACAB	
N[C](Cc1ccccc1)C(=O)O	1560406127	XYOMTFABUQCAIZ-UHFFFAOYSA-N	164.184	0.804	0	40	ACAB	
OC[C@@]12CCC[C@@H](OC1)O2	394059	ZZNSHWUXXRWERK-BQBZGAKWSA-N	144.170	0.274	0	40	ACAB	
CC(=O)OCC1CCNCC1	1596208	KQGBGOUNTHYCMQ-UHFFFAOYSA-N	157.213	0.549	0	40	ACAB	in-vitro
CC(=O)C(C(C)=O)C(C)=O	1845673	AUZFRUHVDNDVJI-UHFFFAOYSA-N	142.154	0.370	0	40	ACAB	
CNc1nc(C)cc(C)c1C(N)=O	2525568	ZNULAOHEBDLQBH-UHFFFAOYSA-N	179.223	0.839	0	40	ACAB	
O=C1[C@H]2CC[C@@H]1[C@H]1C=C[C@@H]2O1	3851548	FHOHBNNKNDJQNB-KVFPUHGPSA-N	150.177	0.919	0	40	ACAB	
C[C@@H]1CNC[C@@H](C)N1CCCN(C)C	19801237	ZXWHJATWPYMCGO-GHMZBOCLSA-N	199.342	0.620	0	40	ACAB	
CC(C)C[C@H](N)CN1CCN(C)CC1	19852546	VTONBKIBLWUQHH-NSHDSACASA-N	199.342	0.607	0	40	ACAB	
CCC[C@H](C)CNN	20252014	QAAYYKJZYFIYES-LURJTMIESA-N	116.208	0.886	0	40	ACAB	
c1csc(CNN2CCOCC2)n1	22862673	NZYPVQBCAOJMFC-UHFFFAOYSA-N	199.279	0.480	0	40	ACAB	
On1cccc2ncnc1-2	32172155	REMGQFLUKHNBEN-UHFFFAOYSA-N	135.126	0.620	0	40	ACAB	
CC(=O)c1cnnn1C	34478451	OUEAKYQSJVMRDM-UHFFFAOYSA-N	125.131	0.018	0	40	ACAB	in-vitro
CCNc1cnn(C)c1	35737624	PUVWFSUNHHFSFG-UHFFFAOYSA-N	125.175	0.852	0	40	ACAB	
CCOC(=O)c1cc[n+]([O-])cc1C	38350477	ZPXIZRCAMSAMRU-UHFFFAOYSA-N	181.191	0.805	0	40	ACAB	
CCC[C@H]1CNCCN1	39095696	FNJWLOHHZVGUIX-ZETCQYMHSA-N	128.219	0.348	0	40	ACAB	in-vitro
c1noc([C@H]2CCCNC2)n1	40454051	LFGAVXRHHARQKL-LURJTMIESA-N	153.185	0.537	0	40	ACAB	in-vitro
Cc1ccnc(NC(=O)CN)c1	42238753	DENQVCTUTJCLLD-UHFFFAOYSA-N	165.196	0.287	0	40	ACAB	
Cc1nc([C@@H]2CCCCN2)n[nH]1	48630554	UBKCTLGZRHZIND-ZETCQYMHSA-N	166.228	0.928	0	40	ACAB	in-vitro
O=C(O)c1ncns1	59758155	ZYTGVJRWEWYIKM-UHFFFAOYSA-N	130.128	0.236	0	40	ACAB	
NC(=O)c1ccc(O)c(F)c1	75847609	HCKZEGFRTSPINX-UHFFFAOYSA-N	155.128	0.630	0	40	ACAB	
C[C@H](CCN)[S@@](C)=O	78210798	ZFDQZKLMDYFXPU-XRGYYRRGSA-N	135.232	0.102	0	40	ACAB	in-vitro
CC(=O)N1CC[C@@H](N)[C@H](C)C1	82164681	UPEWNNQEXBGTAZ-HTRCEHHLSA-N	156.229	0.202	0	40	ACAB	in-vitro
N[C@@H]1CCCC[C@@H]1n1ccnn1	108286046	CMCQOCKQXIAUCZ-SFYZADRCSA-N	166.228	0.721	0	40	ACAB	
C[C@H]1CCC[C@@H](C)N1N1CC(=N)ON1	201528309	CTIKDYCGSCFXDZ-OCAPTIKFSA-N	198.270	0.893	0	40	ACAB	
CC(C)(C)OCC(=O)OCC(=O)O	202883046	QKFLOMPMOBCQOB-UHFFFAOYSA-N	190.195	0.429	0	40	ACAB	
COC(=O)c1cc(C(=N)N)cs1	223179429	JZJZBAGFXMCDRX-UHFFFAOYSA-N	184.220	0.819	0	40	ACAB	
COC1=CC(=C=O)[C@@H](B(O)OF)C=C1	299803713	WUZOKPKPIYGCLE-QMMMGPOBSA-N	197.958	0.596	0	40	ACAB	
Cc1nc(O)oc1[O]	1560405204	MOGJGJNLPXZQGG-UHFFFAOYSA-N	114.080	0.832	0	40	ACAB	
C[C@]1(O)CC[C@@H]1NC1CCOCC1	1775996279	OQOAMTOAAYDIMD-UWVGGRQHSA-N	185.267	0.668	0	40	ACAB	
COC(=O)[C@]12CCCN1[C@@H](CO)CC2	1911531233	OPKRTCCJBWHLAU-PSASIEDQSA-N	199.250	0.149	0	40	ACAB	
CNC(=S)NCC1CC1	164168	KSASFWLPRDGFFA-UHFFFAOYSA-N	144.243	0.490	0	40	ACAB	
COCC(=O)Nc1ccc(O)cc1	363785	NSZUGQROUUTGGI-UHFFFAOYSA-N	181.191	0.977	0	40	ACAB	in-vitro
NCCNc1ccccc1N	1791382	AFQWAHPEBNLBGZ-UHFFFAOYSA-N	151.213	0.639	0	40	ACAB	in-vitro
CCOC[C@H](O)CN(CC)CC	2271372	CXAMGRMCTDBXAO-SECBINFHSA-N	175.272	0.726	0	40	ACAB	
O=C(O)c1n[nH]c2ccccc2c1=O	4634945	ZIPLRYYWAXPVMG-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	in-vitro
N[C@@H](C[C@@H]1C=CC=CC1)C(=O)O	4962979	NERHMBQVWZSJPY-SFYZADRCSA-N	167.208	0.921	0	40	ACAB	
CCOP(=O)(NC(=N)N)OCC	5575800	RDEAAQPJRHOJNT-UHFFFAOYSA-N	195.159	0.651	0	40	ACAB	
CCCNC(=O)c1cnsn1	6880033	CFEVJZXEHIPSMA-UHFFFAOYSA-N	171.225	0.678	0	40	ACAB	
O=C(O)C=Cc1c[nH]cn1	16051578	LOIYMIARKYCTBW-UHFFFAOYSA-N	138.126	0.508	0	40	ACAB	
COc1cc(CNN)ccc1F	19172893	XYXHRWOPUZVRNH-UHFFFAOYSA-N	170.187	0.798	0	40	ACAB	in-vitro
CC[C@@]1(C)NC(=O)N(CCCN)C1=O	19271751	BCXXJKJRCIVLAH-SECBINFHSA-N	199.254	0.056	0	40	ACAB	in-vitro
COc1cc(N)nc(C)n1	25491748	WELGWPHSNIOMLT-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
O[C@H]1COc2cnccc21	25922232	PPTDIKMUCVBKQJ-LURJTMIESA-N	137.138	0.507	0	40	ACAB	in-vitro
CCS(=O)(=O)CC(C)=O	32156202	QZKCAVXRXZLZSJ-UHFFFAOYSA-N	150.199	0.010	0	40	ACAB	in-vitro
CC(C)NC(=O)[C@H](C)n1cncn1	32760998	FMFCFLWJIXWTQQ-ZETCQYMHSA-N	182.227	0.364	0	40	ACAB	
O=Cc1cnc2scnn12	33419160	XJHJAGVIFJHACL-UHFFFAOYSA-N	153.166	0.603	0	40	ACAB	
CCC[C@](C)(N)CO	34426987	ATRNFARHWKXXLH-LURJTMIESA-N	117.192	0.496	0	40	ACAB	in-vitro
OCCn1ncc2c(S)ncnc21	36724857	SQXDZRCHLUMEDK-UHFFFAOYSA-N	196.235	0.107	0	40	ACAB	
NC(=O)c1csc(C(=O)O)c1	38342215	VKHSGKLHGCKCMQ-UHFFFAOYSA-N	171.177	0.545	0	40	ACAB	in-vitro
CCCc1nc(N)c2nc[nH]c2n1	38973441	USCCECGPGBGFOM-UHFFFAOYSA-N	177.211	0.888	0	40	ACAB	
CCOc1ncncc1N	39053115	XFTNFHPBIWZMBN-UHFFFAOYSA-N	139.158	0.458	0	40	ACAB	
O=C1N[C@H]2CC=C[C@@H]1C2	39094673	MAXOBECCTHQVBS-RITPCOANSA-N	123.155	0.451	0	40	ACAB	
CCCc1nc(=O)[nH]cc1C(=O)O	39185130	PKZWJIUVIOYIMA-UHFFFAOYSA-N	182.179	0.421	0	40	ACAB	
CNc1ncnc(Cl)c1C=O	39200128	BCMOVOOMPUFQKV-UHFFFAOYSA-N	171.587	0.984	0	40	ACAB	
CC[C@@H](N)[C@@H](O)C(F)(F)F	43384954	GWSYPURAMKENMH-QWWZWVQMSA-N	157.135	0.647	0	40	ACAB	in-vitro
CC(C)N1C[C@@H]2C[C@H](C1)C2=O	47845158	MGVNVHMJKVNNPF-OCAPTIKFSA-N	153.225	0.916	0	40	ACAB	
NCc1nnnn1-c1cccc(F)c1	54744167	NVQJTATWDJFCFY-UHFFFAOYSA-N	193.185	0.260	0	40	ACAB	
CC[C@H](N)C(C)(C)O	59911998	RJQQAAMUEHNMSQ-YFKPBYRVSA-N	117.192	0.495	0	40	ACAB	
Nc1nonc1C1CC1	67173013	DQFNVMXJZWPRNQ-UHFFFAOYSA-N	125.131	0.529	0	40	ACAB	
CCOC(=O)c1cn[nH]c1NC=O	67664819	VAEIHNPPOAVFAR-UHFFFAOYSA-N	183.167	0.155	0	40	ACAB	in-vitro
C1CNCCN([C@H]2CCOC2)C1	69606366	ZRJYUOMOFFITIM-VIFPVBQESA-N	170.256	0.071	0	40	ACAB	
C[C@@H]1CCNCCO1	72319630	OHRBILWMOMYHED-ZCFIWIBFSA-N	115.176	0.385	0	40	ACAB	
Nc1cccc2c1S(=O)(=O)CCC2	75599984	ACNNCKRZJLQQPB-UHFFFAOYSA-N	197.259	0.989	0	40	ACAB	
CN(CCN)Cc1cncs1	79422012	QMOIPTZLZIWYBD-UHFFFAOYSA-N	171.269	0.534	0	40	ACAB	
COC1(OC)CC2(CNC2)C1	82162687	ZPYMJVKELDTLOM-UHFFFAOYSA-N	157.213	0.359	0	40	ACAB	
Cc1cnn(C)c1CC(=O)O	82407136	BOQRPUJVMKCTLT-UHFFFAOYSA-N	154.169	0.356	0	40	ACAB	
CN1CC[C@]2(CCCN2)C1	82410153	VPEKVGLYMNBOLA-MRVPVSSYSA-N	140.230	0.444	0	40	ACAB	
C[C@H](NN)C1(C)CC1	82707665	HWITXVIIBYXESK-YFKPBYRVSA-N	114.192	0.638	0	40	ACAB	
COC(=O)CC1(N)CCSCC1	84349423	XTWMKSKKFUUVKL-UHFFFAOYSA-N	189.280	0.774	0	40	ACAB	in-vitro
Cn1ccnc1[C@@]1(O)CCC[C@H](N)C1	87652525	IDGMTYMIAMKTIR-WCBMZHEXSA-N	195.266	0.509	0	40	ACAB	
CC(C)C(=O)N1CCC[C@]12CCNC2	96203061	XMYUWPKIRQKYKP-LLVKDONJSA-N	196.294	0.997	0	40	ACAB	
CCCC1=NNC(=O)[C@@H]1C	100020511	AKKJMDKYKXLXAJ-RXMQYKEDSA-N	140.186	0.908	0	40	ACAB	
O[C@@]1(C(F)(F)F)C[C@H]2CN[C@H]1C2	101320690	KDUZYHDGQUZWSS-ZLUOBGJFSA-N	181.157	0.662	0	40	ACAB	
O=C1CN(Cc2cccnc2)CCN1	115817302	ZAAHNXDUICSHME-UHFFFAOYSA-N	191.234	0.013	0	40	ACAB	
N=C(N)Nc1ncccc1C(=O)O	142241463	ZNJNYXHZDZUPSO-UHFFFAOYSA-N	180.167	0.085	0	40	ACAB	
Cc1ccn2nc(C(=O)O)cc2n1	230278739	KCYLNUODJGEFCM-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
NC(=O)[C@H]1CCCN[C@@H]1C(F)(F)F	252487302	HTXWAGXPKJLORS-WHFBIAKZSA-N	196.172	0.402	0	40	ACAB	
c1cc2nncn2nc1NC1CC1	306703967	AZJXGXQGVFCCCX-UHFFFAOYSA-N	175.195	0.699	0	40	ACAB	
CC1(C)[C@H](N)C[C@]1(C)O	404845039	PVHDDOZUEQJZPH-VDTYLAMSSA-N	129.203	0.495	0	40	ACAB	
COc1ccc2nn[nH]c2c1OC	675082169	GZJSPOGZBYSZGO-UHFFFAOYSA-N	179.179	0.975	0	40	ACAB	
O=C1OCC[C@H]1n1cc(C2CC2)nn1	864641177	UPTNZQFUSGRKNM-MRVPVSSYSA-N	193.206	0.644	0	40	ACAB	
OC12CC(Cl)(C1)C2	953113945	HYKVGGJWJSKSTH-UHFFFAOYSA-N	118.563	0.893	0	40	ACAB	
CNc1nccnc1[C@@H]1CNCCO1	2037834863	YJFIFMQTPXXEKQ-ZETCQYMHSA-N	194.238	0.179	0	40	ACAB	
NC(=O)CSc1ccccc1N	875196	GRBIEJPSAPBNSK-UHFFFAOYSA-N	182.248	0.846	0	40	ACAB	in-vitro
CSCCCC(N)=O	1595592	JCERQDSYEXAYTH-UHFFFAOYSA-N	133.216	0.615	0	40	ACAB	
CC(=O)CCC(=O)NC(C)C	1720463	JOHQJLIFNCTNKN-UHFFFAOYSA-N	157.213	0.880	0	40	ACAB	
CC(=O)O/C=C/COC(C)=O	1733898	BAKOKAVZDCFZIH-ONEGZZNKSA-N	158.153	0.626	0	40	ACAB	
CCC[C@@H](F)[C@H](N)C(=O)O	2555195	HUPVCGRDUVJYEN-UHNVWZDZSA-N	149.165	0.537	0	40	ACAB	
CCCNC(=O)C(=O)NCC(C)C	3072884	NVFWITWXRDKLJF-UHFFFAOYSA-N	186.255	0.285	0	40	ACAB	
O=c1cc(-c2ccccc2)[nH][nH]c1=O	3138535	IUAFFDZGUPECCF-UHFFFAOYSA-N	188.186	0.730	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@H]1C	4202770	KXYSKSUNLWRSFW-PHDIDXHHSA-N	143.186	0.015	0	40	ACAB	
C[C@@H]1C[C@@H](O)CC(=O)O1	4706058	KKZQBMBBMJKIRQ-RFZPGFLSSA-N	130.143	0.073	0	40	ACAB	endogenous,in-man
O=C(O)[C@@H](O)c1ccccn1	5940726	OWRDCCHAWIMXAB-LURJTMIESA-N	153.137	0.200	0	40	ACAB	in-vitro
O=CO[C@H]1CCC[C@H]1OC=O	15881958	PKJYGZGNBLPKOM-KNVOCYPGSA-N	158.153	0.254	0	40	ACAB	
Nc1nnc(Cc2ccccc2)n1N	16952811	QREFEUAJVQZHRI-UHFFFAOYSA-N	189.222	0.165	0	40	ACAB	
NC[C@@]1(C(=O)O)C[C@@H]1C1CC1	21991166	RXSIEVRSYDELIV-SVRRBLITSA-N	155.197	0.446	0	40	ACAB	
O=[S@@](O)CC(F)(F)F	36438011	FHYFYGPYISWMLL-UHFFFAOYSA-N	148.105	0.770	0	40	ACAB	
c1nc([C@@H]2CCCCN2)no1	39947106	KQAUEFLTGOYXCD-LURJTMIESA-N	153.185	0.884	0	40	ACAB	in-vitro
N[C@H](c1ccccc1)c1nc[nH]n1	42040961	JZYNFNZPGIODPL-MRVPVSSYSA-N	174.207	0.853	0	40	ACAB	in-vitro
COC(=O)c1cccc(CCN)n1	44399276	VXXVZYZARARNQQ-UHFFFAOYSA-N	180.207	0.369	0	40	ACAB	
CN(C)C(C)(C)C(N)=S	58455527	OALFGMPWBOCLKP-UHFFFAOYSA-N	146.259	0.613	0	40	ACAB	
CC(=O)Cn1nc(C)ccc1=O	61810644	MOXCWFNHMRYVIX-UHFFFAOYSA-N	166.180	0.141	0	40	ACAB	
C[C@@H]1CNCCCN1C	62566219	ZEWCWIZCJWSJFN-SSDOTTSWSA-N	128.219	0.300	0	40	ACAB	
CCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	66346808	XHSJAENZJRHKAH-YUMQZZPRSA-N	196.250	0.276	0	40	ACAB	
N=C(N)c1cc(F)ccn1	71186672	OKHRQYGHSZLOPG-UHFFFAOYSA-N	139.133	0.505	0	40	ACAB	
NCCC1(O)CCC1	82631305	WWLKXJUIICTWFX-UHFFFAOYSA-N	115.176	0.250	0	40	ACAB	in-vitro
CN1[C@H]2CC[C@H](N)[C@@H]1CC2	82838171	DVWWFIRHFFEWAP-FXQIFTODSA-N	140.230	0.570	0	40	ACAB	
CC1(C)CC[C@@](O)(CN)C1	87772966	DOZNMAOYISGCEN-QMMMGPOBSA-N	143.230	0.886	0	40	ACAB	
COC(=O)c1ccc(CO)cn1	89228917	AXEJHIXDOVLEFC-UHFFFAOYSA-N	167.164	0.361	0	40	ACAB	
Nc1ccc2c(N)n[nH]c2c1	100042671	FANSCRRHEDYXIH-UHFFFAOYSA-N	148.169	0.727	0	40	ACAB	in-vitro
O=C(O)C1(C(=O)O)[C@@H]2CCCC[C@H]21	100349729	WEIMAUFVBNAXLV-PHDIDXHHSA-N	184.191	0.962	0	40	ACAB	
O=C(O)CC1C[C@H]2CC[C@H](C1)N2	102199891	NONWVHGVOWJDBN-HTQZYQBOSA-N	169.224	0.992	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1NC2	102279847	WKDJJFLIHAQJLC-FSDSQADBSA-N	155.197	0.459	0	40	ACAB	
COC(=O)C[C@@H]1CCNC(=O)CC1	217778285	VBFVCTKOTYNIBE-ZETCQYMHSA-N	185.223	0.466	0	40	ACAB	
COCCN[C@H]1CCC[C@H]1N	218870891	NRZSYEZHEQNCBW-SFYZADRCSA-N	158.245	0.102	0	40	ACAB	
CN1C[C@H](CN)[C@@H](c2ccco2)C1	225607490	JXEZYJBAZKLSKS-IUCAKERBSA-N	180.251	0.884	0	40	ACAB	
CN1C(=O)C[C@H]2C[C@H]1[C@H](C(=O)O)C2	225802758	SDCMXEIQUZFUBN-QYNIQEEDSA-N	183.207	0.328	0	40	ACAB	
COC(=O)CCC1CC(=O)C1	238324609	RJKVUZPDPUYBCD-UHFFFAOYSA-N	156.181	0.919	0	40	ACAB	
N[C@@H]1CCC[C@@H]2NCCC[C@@H]21	247637501	FGENKZYTIJQYAF-HLTSFMKQSA-N	154.257	0.866	0	40	ACAB	
CCn1ncc2c1CC[C@@H](C(N)=O)C2	575423559	GKORKXJMPARGIH-SSDOTTSWSA-N	193.250	0.493	0	40	ACAB	
Cn1cnc(OCC2CC2)cc1=O	585652764	VVUXVIBXIMCRHH-UHFFFAOYSA-N	180.207	0.569	0	40	ACAB	
c1cc2c(nn1)CCc1nonc1-2	86485	LLFFDBWQFZHNAX-UHFFFAOYSA-N	174.163	0.625	0	40	ACAB	
CCOCC(=O)COCC	1561942	PAUDOGNWEHPPBH-UHFFFAOYSA-N	146.186	0.629	0	40	ACAB	
CCC[C@H](F)[C@@H](N)C(=O)O	4334534	HUPVCGRDUVJYEN-CRCLSJGQSA-N	149.165	0.537	0	40	ACAB	
O=C1CCCC(=S)N1	5188120	JTZRBPSHQZOCBU-UHFFFAOYSA-N	129.184	0.614	0	40	ACAB	
O=C1O[C@@H]2CSC[C@H]2O1	5574446	HCBUMJUGIHKWQZ-QWWZWVQMSA-N	146.167	0.637	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1	6357589	YYXVKJDCKWHFQN-RQJHMYQMSA-N	184.239	0.180	0	40	ACAB	
CC(=O)c1ccccc(O)c1=O	6692856	YLDBJRKADCOALL-UHFFFAOYSA-N	164.160	0.955	0	40	ACAB	
C[C@H]1CCCN[C@@H]1C(=O)O	8298335	BGYDRACYCBSXEE-WDSKDSINSA-N	143.186	0.459	0	40	ACAB	
CCOC(=O)CC1=NC(=O)CS1	12374273	DMZWRKICECSJQS-UHFFFAOYSA-N	187.220	0.612	0	40	ACAB	
CC[C@@H](C)[C@@H](N)C(=O)NCCOC	19504352	SGHHEAADMPCZKO-HTQZYQBOSA-N	188.271	0.122	0	40	ACAB	
Cc1ccc(C(N)=O)c(N)n1	20272877	LPXQDHBKGPBRMI-UHFFFAOYSA-N	151.169	0.071	0	40	ACAB	
C1CO[C@@H]2CNCC[C@H]2C1	24181105	XCCBYRSOLRFOLO-HTQZYQBOSA-N	141.214	0.775	0	40	ACAB	in-vitro
CCc1nnc2n1CCOC2	24539718	VMAGJMMVTVLUJF-UHFFFAOYSA-N	153.185	0.371	0	40	ACAB	
CCC[C@@H](N)CN	34332852	LPGZAWSMGCIBOF-RXMQYKEDSA-N	102.181	0.073	0	40	ACAB	in-vitro
CN(C)c1nc(=O)c2cc[nH]c2[nH]1	35305516	PCORIGLMCNREOE-UHFFFAOYSA-N	178.195	0.317	0	40	ACAB	
NC(=O)[C@@H](N)c1cccc(F)c1	37460164	GHODXRVUQXBHRM-ZETCQYMHSA-N	168.171	0.311	0	40	ACAB	
NCC(=O)c1ccc(Cl)nc1	38973294	AHGSTCBCKXCPKC-UHFFFAOYSA-N	170.599	0.876	0	40	ACAB	
COC(=O)[C@@H]1CCO[C@@H]1C	39087513	JOQJAUHKZQYHKY-PHDIDXHHSA-N	144.170	0.584	0	40	ACAB	in-vitro
COC(=O)c1cc(N)ccc1N	39385723	HRZXQRHIENGYTL-UHFFFAOYSA-N	166.180	0.638	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H]1/C=C/C(N)=O	44261818	KXZHLPQPPVLJPN-OHUBKANTSA-N	183.207	0.227	0	40	ACAB	
CC(C)CC1=NNC(S)=NN1	49474179	PZACOHORINITOS-UHFFFAOYSA-N	172.257	0.740	0	40	ACAB	
O=C(O)C1(CN2CCOCC2)CC1	49805959	CLSNCMSRRHZGQQ-UHFFFAOYSA-N	185.223	0.183	0	40	ACAB	
CN(C)CCNC(=O)C1CC1	70223113	QKALZZCDXGWSMD-UHFFFAOYSA-N	156.229	0.074	0	40	ACAB	
CN1C[C@@H](N)C(C)(C)C1	76572235	NRLXIAXXAJJILW-ZCFIWIBFSA-N	128.219	0.285	0	40	ACAB	
O=C1CCC[C@@H]2NCC[C@@H]2N1	77010663	ZFRHITQPUMDVLY-BQBZGAKWSA-N	154.213	0.017	0	40	ACAB	
O=Cc1ccc2c(c1)CNC2=O	80442865	UMYUTSDBBFORJI-UHFFFAOYSA-N	161.160	0.743	0	40	ACAB	in-vitro
NCc1cnc2c(c1)CC(=O)N2	82404620	NSYRZILWUUEWOY-UHFFFAOYSA-N	163.180	0.035	0	40	ACAB	
C[C@@]1(C(F)(F)F)CNC[C@H]1CO	83294610	HLUKLYHUWNIYHM-NTSWFWBYSA-N	183.173	0.767	0	40	ACAB	
OCc1n[nH]c(-c2ccc(O)cc2)n1	85384043	SQKGYDJEXAVSRB-UHFFFAOYSA-N	191.190	0.670	0	40	ACAB	
CC(C)(C)CC(=O)N1C[C@@H]2C[C@H]1CN2	96058529	VFHAHVDEHGECBQ-IUCAKERBSA-N	196.294	0.995	0	40	ACAB	
O=C(O)c1cc2n(n1)CCC[C@@H]2O	96511743	WVPKWLMGCQRJJZ-ZETCQYMHSA-N	182.179	0.409	0	40	ACAB	
Fc1cnccc1N1CCNCC1	98213787	YAWWQENHZUQQJG-UHFFFAOYSA-N	181.214	0.630	0	40	ACAB	
CN(C)C(=O)/C=C1/CCCN1C	100562668	OPIRDNGIDZPWML-FPLPWBNLSA-N	168.240	0.684	0	40	ACAB	
OC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO	101678490	YSVZGWAJIHWNQK-JBDRJPRFSA-N	156.225	0.633	0	40	ACAB	
C[C@H]1NC[C@@H]2CNC[C@@H]1C2	103711017	ZDROCEAHXDPUQC-CSMHCCOUSA-N	140.230	0.204	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]2CC(=O)N[C@H]1C2	217612378	VDEKTEHQRCGTJV-PRJMDXOYSA-N	197.234	0.464	0	40	ACAB	
Cn1cc(C(=O)O)cnc1=S	217676006	LLOQIOPPCVASOK-UHFFFAOYSA-N	170.193	0.848	0	40	ACAB	
COC(=O)[C@H]1CCC(=O)N(C)C1	218288602	BUQFLKAWOTXCPX-LURJTMIESA-N	171.196	0.028	0	40	ACAB	
COC(=O)C1CC2(C1)C[C@@H]2N	219230779	GZVLFTOBPLKNQV-PIJYJLRNSA-N	155.197	0.287	0	40	ACAB	
COCc1n[nH]c2c1CNC2	306126679	FBTZLFREYQZTGS-UHFFFAOYSA-N	153.185	0.159	0	40	ACAB	
O=C(NCC1CC1)[C@H]1CCOC1	306401071	PMJTZWZMSNRJLP-QMMMGPOBSA-N	169.224	0.549	0	40	ACAB	
CC(C)(C(N)=O)C(F)F	306676879	XGNWHXXEMGVJKT-UHFFFAOYSA-N	137.129	0.763	0	40	ACAB	
CC(=O)N1C[C@@H](N)CC(F)(F)C1	606302491	UKCLFNIUICOOQY-LURJTMIESA-N	178.182	0.201	0	40	ACAB	
O=C(O)CCC(=O)NCc1ccco1	381371	YVXQPZQFWWWMOC-UHFFFAOYSA-N	197.190	0.761	0	40	ACAB	in-vitro
COn1nnc2ccc(N)cc21	1574015	BGAPFMOVCMYSLP-UHFFFAOYSA-N	164.168	0.072	0	40	ACAB	
CC(=O)Nc1nc(O)ncc1F	1606753	QVYCPSLFHSYJLC-UHFFFAOYSA-N	171.131	0.280	0	40	ACAB	
NC[C@@H]1CCC[C@@H]1N	1726308	SRGQQZYVZFJYHJ-WDSKDSINSA-N	114.192	0.073	0	40	ACAB	
O=NN1CCS[C@@H]1CO	5134392	ITBDROATCZHGRZ-SCSAIBSYSA-N	148.187	0.035	0	40	ACAB	
C[C@@H]1CCCN(c2ncnc(N)n2)C1	8731938	VUVIVMCRYAROAN-SSDOTTSWSA-N	193.254	0.690	0	40	ACAB	
CN(C(=O)CN)c1ccccc1	11956816	RXBFSGCVJMHEIV-UHFFFAOYSA-N	164.208	0.608	0	40	ACAB	in-vitro
NC(=O)c1cncc(Cl)c1	14982480	LNNDTIIAQNGGPA-UHFFFAOYSA-N	156.572	0.834	0	40	ACAB	
CCCC(=O)N1CCNCC1	19271102	OGQQJMSDOICEAR-UHFFFAOYSA-N	156.229	0.218	0	40	ACAB	
N[C@H]1C(=O)NCCc2ccccc21	21982472	QWJOGPWJTLUXTM-SECBINFHSA-N	176.219	0.359	0	40	ACAB	
CC(=O)c1cc(CO)on1	27522429	TYSIOSQTKJIFMJ-UHFFFAOYSA-N	141.126	0.370	0	40	ACAB	in-vitro
CCOC(=O)Cn1ccc(=N)cc1	32134197	XKBXHCPJXDAIJK-UHFFFAOYSA-N	180.207	0.531	0	40	ACAB	
Cc1ccc([C@H](N)CN)cc1	35677076	AQZSWECURAKYOG-SECBINFHSA-N	150.225	0.954	0	40	ACAB	
CC1=NS(=O)(=O)N=C1C	36466204	HZSSITRKDWKELE-UHFFFAOYSA-N	146.171	0.167	0	40	ACAB	
CCNC(=O)C1(N)CCCC1	37479356	WBPLEJGHYAWBJV-UHFFFAOYSA-N	156.229	0.394	0	40	ACAB	in-vitro
CN(C)C(=O)CNCC(C)(C)C	40493739	AITAJZHJFOIHGK-UHFFFAOYSA-N	172.272	0.710	0	40	ACAB	
C[C@H](CN)Sc1ncccn1	43514592	NGWVNVVSQRSUHM-ZCFIWIBFSA-N	169.253	0.916	0	40	ACAB	
COC(=O)C[C@H](C)C[C@H](O)OC	44713484	WYFHZATUSQBEFK-RNFRBKRXSA-N	176.212	0.541	0	40	ACAB	
CNC(=O)CCC1CCNCC1	50931259	SATZAZDMXKOQJV-UHFFFAOYSA-N	170.256	0.512	0	40	ACAB	
CCN(C)C[C@H]1CCNC1	51889421	QWVOIUJSOWUXNE-QMMMGPOBSA-N	142.246	0.548	0	40	ACAB	in-vitro
Cc1cc(N[C@H]2CCNC2)ncn1	52093989	IDWJCGJOLMZMSS-QMMMGPOBSA-N	178.239	0.559	0	40	ACAB	
NCc1cc(F)cc2c1NC(=O)C2	62200881	QOYWFKYWHLLFKH-UHFFFAOYSA-N	180.182	0.779	0	40	ACAB	
C[C@@H]1CN(C(=O)C2CC2)CCN1	62566425	RTPKFZMQRBPBJU-SSDOTTSWSA-N	168.240	0.217	0	40	ACAB	
Nc1cc(CCO)ccn1	69941996	UCZVZQJMXZOBNO-UHFFFAOYSA-N	138.170	0.199	0	40	ACAB	
CC(=O)NC[C@H](C)CN1CCCC1	70227226	IUXPVGGBIGTFIZ-VIFPVBQESA-N	184.283	0.854	0	40	ACAB	
CN1C(=O)[C@H](N)[C@@H]1c1ccccc1F	72228289	XMCWSCUQKJEEJL-BDAKNGLRSA-N	194.209	0.666	0	40	ACAB	
Cc1nncn1C1CC1	75838493	PPOQYPIYKVSVQX-UHFFFAOYSA-N	123.159	0.921	0	40	ACAB	in-vitro
c1cc(CNC2COC2)ccn1	76594843	RUZQGBVJIKPTDV-UHFFFAOYSA-N	164.208	0.570	0	40	ACAB	in-vitro
CC(C)(C)[C@H](CN)C(=O)O	77028318	MVGZPYGHSNPXQQ-RXMQYKEDSA-N	145.202	0.692	0	40	ACAB	
O=C(O)c1cc2c(o1)CCNC2	82326781	FBLIAQIESWJTSS-UHFFFAOYSA-N	167.164	0.624	0	40	ACAB	
c1ccc(C[C@H]2CNCCO2)nc1	83963955	RPNRCILVPZBXOS-JTQLQIEISA-N	178.235	0.613	0	40	ACAB	
CC(C)CN1CCC[C@@H](CN)C1=O	83965175	FTKLEZQIYCWRJZ-VIFPVBQESA-N	184.283	0.840	0	40	ACAB	
O=C(O)c1[nH]nc2cnc(Cl)nc12	84253167	JMEFJMSEICGAQL-UHFFFAOYSA-N	198.569	0.705	0	40	ACAB	
CCn1nncc1C=O	84310655	PVRKCRXASJKOHP-UHFFFAOYSA-N	125.131	0.111	0	40	ACAB	
CO[C@H]1CC[C@@H](O)C1	86621333	DYTJEQBUSOPLJD-RITPCOANSA-N	116.160	0.546	0	40	ACAB	in-vitro
CC[C@@](C)(NC)C(=O)OC	96299023	TVILLMZHVOYZIU-SSDOTTSWSA-N	145.202	0.548	0	40	ACAB	
CCOC(COCCN)OCC	96300694	LVSLKUDPYPWWCZ-UHFFFAOYSA-N	177.244	0.361	0	40	ACAB	in-vitro
O=C(O)[C@@H]1NC[C@H]2CCC[C@@H]21	102142312	KWRNCAUXSJOYQO-DSYKOEDSSA-N	155.197	0.459	0	40	ACAB	in-vitro
CCC1=Nn2cnnc2SC1	107909012	SDGIGWNBBZIMDD-UHFFFAOYSA-N	168.225	0.998	0	40	ACAB	
O=C(NCC1CC1)[C@@H]1[C@H]2CN[C@H]1C2	109156517	FKWLJZYCFBOMNF-HRDYMLBCSA-N	180.251	0.121	0	40	ACAB	
C[C@@H](N)c1cnn2c1OCCC2	115520585	MOERMDWFIGLRQU-ZCFIWIBFSA-N	167.212	0.685	0	40	ACAB	
NC[C@H](F)C1CCOCC1	156347130	BILLBUPDIYENBH-ZETCQYMHSA-N	147.193	0.710	0	40	ACAB	
CCOCCCN[C@H]1CCC[C@@H]1N	218872672	POQYCEQAWZABRK-UWVGGRQHSA-N	186.299	0.882	0	40	ACAB	
COCCN1CCN[C@H]2CCCC[C@@H]21	225711909	ZDFKEJGHNISBGQ-QWRGUYRKSA-N	198.310	0.849	0	40	ACAB	
OC[C@@H]1C[C@H]1[C@H]1CCOC1	250833125	JUDJYAKENOLQAP-FXQIFTODSA-N	142.198	0.651	0	40	ACAB	
N[C@@H]1CCNC12CCCC2	401401014	PQIKSOGSQGAJNI-SSDOTTSWSA-N	140.230	0.620	0	40	ACAB	
CC1(C)O[C@@H]2C(=O)OC[C@H]2O1	154925	WHPSMBYLYRPVGU-UHNVWZDZSA-N	158.153	0.063	0	40	ACAB	
CC[C@H](C)NC[C@@H](C)O	1716813	XTYWGSDRLPZAQF-NKWVEPMBSA-N	131.219	0.755	0	40	ACAB	
CN1[C@H]2CCCC[C@@H]1CNC(=O)C2	1722054	ZBIIIQFQVYILOR-DTWKUNHWSA-N	182.267	0.749	0	40	ACAB	
CC(=O)N1C=CN(C(C)=O)C1	3846688	ZNGLGDQSOCSILT-UHFFFAOYSA-N	154.169	0.126	0	40	ACAB	
CNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C	8222054	ZDCNECAFCITFQJ-HTQZYQBOSA-N	198.266	0.427	0	40	ACAB	
COC(=O)C(=O)Cc1ccccc1	13517153	KAOSFPBSWNREAY-UHFFFAOYSA-N	178.187	0.971	0	40	ACAB	
NCc1noc2ncccc12	24781329	HRLYWEQBASMTOD-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
CCc1nc(C)cc(=O)[nH]1	32176578	GMXCUPXRGWZPDH-UHFFFAOYSA-N	138.170	0.641	0	40	ACAB	
CCCN[C@H](CC)C(=O)N(C)C	33608249	ZTQZPLOALMHVJS-MRVPVSSYSA-N	172.272	0.853	0	40	ACAB	
CNc1cn[nH]c(=O)c1Cl	35537731	LRJLZXFFOZLZHM-UHFFFAOYSA-N	159.576	0.465	0	40	ACAB	
Cc1ccnn1CCNCCC(=O)O	40162904	KATUQODWCUNIMR-UHFFFAOYSA-N	197.238	0.256	0	40	ACAB	
CC(C)[C@H](O)C(C)(C)CN	44248513	REXDANOMVZHVEG-ZETCQYMHSA-N	145.246	0.988	0	40	ACAB	in-vitro
CCc1c[nH]c(=O)c(C(=O)O)c1	54159071	NVAGFQYNASHIGM-UHFFFAOYSA-N	167.164	0.636	0	40	ACAB	
CN1CCNC2(CCCC2)C1	56894952	MTJIOPLJIVEVOW-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	
CN(C)c1cc(C=O)ccn1	59551870	VLKZHGOJZULFBA-UHFFFAOYSA-N	150.181	0.960	0	40	ACAB	
Nc1cnn([C@@H]2CCOC2)c1	69622512	CGWDUHSWKSAOCN-SSDOTTSWSA-N	153.185	0.427	0	40	ACAB	
COc1cc(C)c(CO)cn1	72222971	IXLZOYFVAISVSD-UHFFFAOYSA-N	153.181	0.891	0	40	ACAB	in-vitro
CC(=O)[C@H]1NCCC[C@H]1C	72233184	QVRPZVLGVSNFDF-SVRRBLITSA-N	141.214	0.964	0	40	ACAB	
N[C@@H]1CCC[C@H]2OCC[C@H]12	75772196	RPBKHWWRNPJZLF-BWZBUEFSSA-N	141.214	0.903	0	40	ACAB	in-vitro
Cc1cc(Cl)nn1CC(=O)O	85210434	PARSLZYJRABFNI-UHFFFAOYSA-N	174.587	0.930	0	40	ACAB	
C[C@@H]1CC(C)(C)CC(=O)C1(N)N	87489467	PUDIHSRGRLWCJO-ZCFIWIBFSA-N	170.256	0.625	0	40	ACAB	
O=S1(=O)CCNCc2ccccc21	95803118	UGWMPDCDNBCROY-UHFFFAOYSA-N	197.259	0.564	0	40	ACAB	
CCn1cc(C(=O)OC)c(N)n1	95836881	XGDMJAFTNKXWDS-UHFFFAOYSA-N	169.184	0.272	0	40	ACAB	
O[C@@H]1C[C@@H]2C=C[C@@H]1C2	100003931	MKOSBHNWXFSHSW-FSDSQADBSA-N	110.156	0.943	0	40	ACAB	
S=C1NC[C@H]2CC[C@H]1O2	100403700	HEAWCPGCWNVSHU-RFZPGFLSSA-N	143.211	0.465	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@@H]2C12CC2	101360027	HJXSRFATLWUXRN-XAMCCFCMSA-N	189.214	0.471	0	40	ACAB	
COC(=O)C(C)(C)CCN	104602146	HUPLDLUMVOWPGJ-UHFFFAOYSA-N	145.202	0.534	0	40	ACAB	in-vitro
NCCc1ncn2ccccc12	107308719	KJSJREDPHKLBHD-UHFFFAOYSA-N	161.208	0.836	0	40	ACAB	
CNC(=O)[C@@H](C)[C@H]1CCCCN1	217523181	SHJGXZUOGADFJM-JGVFFNPUSA-N	170.256	0.511	0	40	ACAB	
CC(=O)[C@H]1CCN(C(=O)C2CC2)C1	253473321	UDQXDULBIKWPPI-VIFPVBQESA-N	181.235	0.834	0	40	ACAB	
Cc1cc(C)nc(N2CCOCC2)n1	40179	KVFPMWGCNMMRGR-UHFFFAOYSA-N	193.250	0.930	0	40	ACAB	
NNc1cnc2ccccc2n1	165342	GULVDPYLWVXKGC-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	in-vitro
COc1cc(CC(=N)N)ccc1O	1439129	ZNROCTWEIUCJSV-UHFFFAOYSA-N	180.207	0.879	0	40	ACAB	
CC1(C)[C@@H]2CCN[C@]1(C)NC(=O)C2	1585879	VMOHGWBIUZXTJB-GMSGAONNSA-N	182.267	0.858	0	40	ACAB	
COc1nc2ccccc2c(=O)[nH]1	1593943	VBTJLUHQGXNGAO-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	in-vitro
CCOC(=O)CC(=O)CF	1605456	KQBYNGJTZNCQCO-UHFFFAOYSA-N	148.133	0.478	0	40	ACAB	
CS(=O)(=O)N(CCF)CCF	1621275	PUFGWUPFRCMTQQ-UHFFFAOYSA-N	187.211	0.187	0	40	ACAB	
NCCCCCS(=O)(=O)O	1625334	NJVWBSNUDITJDJ-UHFFFAOYSA-N	167.230	0.003	0	40	ACAB	
CC(=O)Nc1nc(C(N)=O)cs1	1752252	SYOFWVKISOBNRB-UHFFFAOYSA-N	185.208	0.200	0	40	ACAB	
CNc1nc(NC#N)nc(SC)n1	2287090	HPNJVBGXIBGVNQ-UHFFFAOYSA-N	196.239	0.528	0	40	ACAB	
CN1C=NS(=O)(=O)c2ccccc21	2693166	GAMOILWTJHUYFX-UHFFFAOYSA-N	196.231	0.853	0	40	ACAB	
COc1cccc(NC(=O)CN)c1	4201694	KWEKVVGPSNAKEM-UHFFFAOYSA-N	180.207	0.592	0	40	ACAB	in-vitro
C[C@@H]1CN(C)[C@H](C)C[C@@H]1O	4343750	ZMPIXCGEZCZGGJ-PRJMDXOYSA-N	143.230	0.707	0	40	ACAB	
NC(=O)CCNCc1ccco1	4345417	HOJDEFJNISXNEY-UHFFFAOYSA-N	168.196	0.245	0	40	ACAB	in-vitro
CN(C)C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO	4958211	DIQDXPBIFAYNCC-YTWAJWBKSA-N	181.279	0.979	0	40	ACAB	
O=C1C[C@H]2C[C@@H]3O[C@@H]3[C@@H]2C1	8100901	DODKXOYMNRSIRA-VXUIKNBNSA-N	138.166	0.753	0	40	ACAB	
CC(C)CN1CC[C@H](CO)C1	11892494	ONWDHDUWKQHHCA-VIFPVBQESA-N	157.257	0.957	0	40	ACAB	
C[C@H](CN)c1cnc[nH]1	13524465	UTXDPIGHIUIJIS-RXMQYKEDSA-N	125.175	0.472	0	40	ACAB	in-vitro
C[C@@H](O)C[C@H]1CCCN1	14513639	YNOPDCKXNICFQS-RNFRBKRXSA-N	129.203	0.509	0	40	ACAB	in-vitro
CC(C)NCC(=O)NC1CC1	19265745	PGUJLXPQWBSLAZ-UHFFFAOYSA-N	156.229	0.263	0	40	ACAB	
Cc1nc([C@H]2CCCCN2)cc(=O)[nH]1	19685939	UKUHLVVTKTVNDF-MRVPVSSYSA-N	193.250	0.893	0	40	ACAB	
Cc1ccc(S(C)(=O)=O)nc1	21981984	JXSMDKCYNPJOFK-UHFFFAOYSA-N	171.221	0.794	0	40	ACAB	
N[C@H]1CC(F)(F)C[C@H]1C(=O)O	27433880	SOBKXLAGVGFGCU-DMTCNVIQSA-N	165.139	0.444	0	40	ACAB	
COC(=O)[C@H](O)c1cccs1	34122928	JVILUIPLJQOKFK-ZCFIWIBFSA-N	172.205	0.955	0	40	ACAB	
CN1CCC(N(C)CCO)CC1	35649779	LYWPINHOEXHUDK-UHFFFAOYSA-N	172.272	0.005	0	40	ACAB	
C[C@@H](NCC(=O)O)c1ccccn1	36722680	YIJSZRAFGSCOCM-SSDOTTSWSA-N	180.207	0.817	0	40	ACAB	
CCC[C@H](N)C(=O)N(C)C	36872968	VIOINTFUWBVKND-LURJTMIESA-N	144.218	0.202	0	40	ACAB	
COCCNCC(=O)OC(C)(C)C	37390585	WZZARLZSGLWDMC-UHFFFAOYSA-N	189.255	0.564	0	40	ACAB	in-vitro
O=c1cc(C(F)F)nc[nH]1	39052553	CRXWFHCGXRAVCL-UHFFFAOYSA-N	146.096	0.708	0	40	ACAB	in-vitro
CN(C)CCOc1cc(CN)ccn1	40239808	WXPHTCBFVUEGGB-UHFFFAOYSA-N	195.266	0.481	0	40	ACAB	in-vitro
Nc1ccnc(-n2cccn2)c1	43569332	WUXRMLYTUGMAPX-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
Cn1c(=O)n(C)c2cc(O)ccc21	62519910	CVSBMTLJYVHJID-UHFFFAOYSA-N	178.191	0.583	0	40	ACAB	in-vitro
NCCNCCC(F)(F)F	63101427	VDVPGEUEJJDUKZ-UHFFFAOYSA-N	156.151	0.487	0	40	ACAB	in-vitro
CC[C@H](C)C(=O)N1CCN[C@@H](C)C1	67799453	KCQFLCNFCNOXOM-IUCAKERBSA-N	184.283	0.853	0	40	ACAB	
O=C(O)Cc1cnn2c1OCCC2	72226170	QRBUSDQPONQHGV-UHFFFAOYSA-N	182.179	0.293	0	40	ACAB	
c1csc(-c2nnn[nH]2)n1	78213873	HPMDCXSGSDNBPD-UHFFFAOYSA-N	153.170	0.323	0	40	ACAB	
CN(C)C(=O)[C@H]1CCCCCN1	81012996	YDFHOZUUROPJNZ-MRVPVSSYSA-N	170.256	0.607	0	40	ACAB	
O=[P@@H](O)CC1=CCNCC1	82058284	TXSKAOWQHOJPTQ-UHFFFAOYSA-N	161.141	0.373	0	40	ACAB	
O=C(O)[C@H]1CCC(=O)N2CCC[C@@H]12	82394439	LFGIUWXFBPKTOS-BQBZGAKWSA-N	183.207	0.472	0	40	ACAB	
COc1ccc(C(=O)CN)c(F)c1	82394536	XXHOOSJWBBTRLA-UHFFFAOYSA-N	183.182	0.976	0	40	ACAB	
O=c1c2c([nH]c3ccnn13)CCCC2	82617805	VJLMQUWIEZHVNR-UHFFFAOYSA-N	189.218	0.901	0	40	ACAB	
CC1[C@@H]2CNC[C@H]12	82828780	NAWPASPYZIMBSX-GOHHTPAQSA-N	97.161	0.472	0	40	ACAB	
CC(C)(O)CN[C@@H]1CCSC1	83461184	BYZDKNSLOMPPSW-SSDOTTSWSA-N	175.297	0.852	0	40	ACAB	
O[C@@H]1[C@H]2CCO[C@@H]2C12CCC2	84136983	LRQQASQAUCLTNF-PRJMDXOYSA-N	154.209	0.936	0	40	ACAB	in-vitro
CC1(C)NCC[C@@H]1CO	84237496	FITRWBSYCWXLMT-ZCFIWIBFSA-N	129.203	0.367	0	40	ACAB	
CO[C@@H](C)c1noc(CCN)n1	86573984	YLTJWJQSVUGCLC-YFKPBYRVSA-N	171.200	0.278	0	40	ACAB	
CC/C=C/C(=O)NC	90414912	LGJWBFOHDGOHPU-SNAWJCMRSA-N	113.160	0.699	0	40	ACAB	
COC(=O)[C@H]1NC[C@@H]2[C@H]1C2(C)C	95079898	KCIDWDVSBWPHLH-QYNIQEEDSA-N	169.224	0.403	0	40	ACAB	
O=C(O)c1cc(OC(F)F)n[nH]1	96509284	NVKXBHGSADOISR-UHFFFAOYSA-N	178.094	0.709	0	40	ACAB	
CCN(CC)C[C@H]1C[C@H]1CN	96509440	YZJZGGFKTLZDEL-DTWKUNHWSA-N	156.273	0.923	0	40	ACAB	
COC(=O)[C@H]1CN=C(C(F)(F)F)O1	98210243	JMCKKBXRDJWBQY-GSVOUGTGSA-N	197.112	0.519	0	40	ACAB	
CN1[C@@H]2CC[C@@H]1CNC2	100043314	OFNWMZRPXFBZPX-RNFRBKRXSA-N	126.203	0.052	0	40	ACAB	
O[C@@H]1C[C@H]2[C@@H]3[C@H]4[C@H]1[C@H]1[C@H](O)C[C@H]4[C@H]3[C@@H]21	104291711	ISGSXXAFZPIHMC-SSJSODJDSA-N	192.258	0.486	0	40	ACAB	
CNC(=O)[C@]12CC[C@@H](C1)C(C)(C)[C@@H]2O	108624836	ZAAFBPZHGNHDTO-DKCNOQQISA-N	197.278	0.920	0	40	ACAB	
CC(C)N1CC[C@H](N)[C@H](F)C1	200321286	WHUGASPCEPXQQM-SFYZADRCSA-N	160.236	0.766	0	40	ACAB	
N[C@H]1CCC[C@@H]2NC(=O)CC[C@@H]12	217727140	JREXCPONFPXSTI-FXQIFTODSA-N	168.240	0.392	0	40	ACAB	
CC(C)Cn1ncc(O)cc1=O	256050448	FBANGSDBBBANHH-UHFFFAOYSA-N	168.196	0.605	0	40	ACAB	
COC(=O)[C@@H]1C(=O)[C@H]2CCN1C[C@H]2C	257197749	IKIWWXKIIVIYBS-CSMHCCOUSA-N	197.234	0.069	0	40	ACAB	
COC(=O)[C@@H]1CCc2cnn(C)c2C1	259462671	AFTQDSUYNJOJMC-SSDOTTSWSA-N	194.234	0.698	0	40	ACAB	
ClC1=NC=C=C[N]1	328579116	SBVLXCNPLYPXFI-UHFFFAOYSA-N	113.527	0.826	0	40	ACAB	
CCCN(C)C[C@H](C)O	1634197	BZNXFCSZEDRKMY-ZETCQYMHSA-N	131.219	0.709	0	40	ACAB	
CCOC(=O)CNC(=O)OC(C)C	1651993	AXAVDXHUGXFCMJ-UHFFFAOYSA-N	189.211	0.684	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@@H](C)O	1712686	XTJWSVJLAUEUCQ-PHDIDXHHSA-N	145.202	0.282	0	40	ACAB	
N[C@@H](C(F)(F)F)P(=O)(O)O	5258764	BPFQMPHPVHHLHD-PVQJCKRUSA-N	179.034	0.011	0	40	ACAB	
CN(C)S(=O)(=O)NC1CCCC1	5668267	QUCMJRNXMZEKEI-UHFFFAOYSA-N	192.284	0.325	0	40	ACAB	
Cn1c(=O)[nH]c2ccncc21	6397231	FROUKMDPBLJDBK-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	
COC(=O)[C@@H]1CC=CCN1	14724536	VCOPAQWYNHWABP-LURJTMIESA-N	141.170	0.078	0	40	ACAB	
NOCCCCC(=O)O	15042865	LSJDOWHCQGJIIJ-UHFFFAOYSA-N	133.147	0.132	0	40	ACAB	
O=C(O)c1c[nH]cc(F)c1=O	15684428	CQQUWHSJQFLVAZ-UHFFFAOYSA-N	157.100	0.212	0	40	ACAB	in-vitro
O[C@@H]1CCn2ccnc2C1	18558583	HPDXVTVGQHLMKG-ZCFIWIBFSA-N	138.170	0.190	0	40	ACAB	
O=C(O)c1noc(-c2cccnc2)n1	20357826	PALXOOXXTKYVEB-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	
COCC1=NCCS1	33865393	ZQMAWVQJYKISDP-UHFFFAOYSA-N	131.200	0.778	0	40	ACAB	
CCC(=O)O[C@H](C)COC	34599003	DOVZUKKPYKRVIK-ZCFIWIBFSA-N	146.186	0.975	0	40	ACAB	
C[C@@H](O)C1CCN(C)CC1	35598597	HLAGCVGLYKTXMD-SSDOTTSWSA-N	143.230	0.709	0	40	ACAB	in-vitro
O=C1CCCC(=O)N1C1CCNCC1	41054376	ZOPIOPFLRYDFRD-UHFFFAOYSA-N	196.250	0.278	0	40	ACAB	in-vitro
Cc1cc2nc[nH]c(=O)c2[nH]1	45787251	WPRGOQMAAIZUQN-UHFFFAOYSA-N	149.153	0.560	0	40	ACAB	
C[C@@H](N)c1cn[nH]c1	54741684	RPDQDVLOUJVEEX-SCSAIBSYSA-N	111.148	0.429	0	40	ACAB	in-vitro
OCc1ccc2c(n1)OCCO2	66346919	QLKMUCAACLOULA-UHFFFAOYSA-N	167.164	0.345	0	40	ACAB	
Cc1ccn(CCN2CCOCC2)n1	70687740	DVDNWCLZUZLIIT-UHFFFAOYSA-N	195.266	0.524	0	40	ACAB	
COc1cccc([C@H](O)CO)c1	71496246	BEELBVBCHQSTKQ-SECBINFHSA-N	168.192	0.721	0	40	ACAB	
Nc1nccc2c1CCO2	82848244	ZFNBGJOBGMMHAA-UHFFFAOYSA-N	136.154	0.599	0	40	ACAB	
c1cc([C@H]2CCNCCO2)ncn1	82871427	VQEWAIWIYGHBKP-SECBINFHSA-N	179.223	0.528	0	40	ACAB	
O=C(O)[C@@H]1C[C@]12CCOC2	84238860	JFLODICQTNGUOG-FSPLSTOPSA-N	142.154	0.498	0	40	ACAB	in-vitro
CCC(=O)C(C(C)=O)C(C)=O	87196397	HXKPWYFCOJJMFL-UHFFFAOYSA-N	156.181	0.760	0	40	ACAB	
CN1C[C@@H]2C[C@@H](C1)C2=O	100269521	SAWKZFSKZRHOJA-WDSKDSINSA-N	125.171	0.137	0	40	ACAB	
O=C1CCN2CCCC[C@@H]2CN1	104926425	MOWLEXKKXZDYEI-MRVPVSSYSA-N	168.240	0.361	0	40	ACAB	
C[C@]12CC(N)=NC[C@@H]1C2	136247129	CGURNTATKOELSV-FSPLSTOPSA-N	124.187	0.774	0	40	ACAB	
O=c1occ(Br)o1	196659580	UUCOBUVUSYHNAX-UHFFFAOYSA-N	164.942	0.995	0	40	ACAB	
N[C@@H]1C/C(=C\F)C[C@H]1C(=O)O	199747538	LDLRKFDRJNCENP-BIVJQQCZSA-N	159.160	0.662	0	40	ACAB	
CN1CC[C@H]2CCCN[C@H]21	217535069	OXTYZLXHSRSSKX-SFYZADRCSA-N	140.230	0.648	0	40	ACAB	
O=C(CN1CCC=C(F)C1)N1CCC1	334227168	FJLDSFCNYJDVQA-UHFFFAOYSA-N	198.241	0.778	0	40	ACAB	
O=c1n(O)c2ccccc2n1O	128604	MVYNLSRYRQAPAX-UHFFFAOYSA-N	166.136	0.278	0	40	ACAB	
OCCNCc1ccc2c(c1)OCO2	1719343	MDPPSAHGELKXFL-UHFFFAOYSA-N	195.218	0.497	0	40	ACAB	
CC[C@H]1[C@H](CC)N1S(C)(=O)=O	4293521	FYNFYDHNKCLFQO-BQBZGAKWSA-N	177.269	0.819	0	40	ACAB	
O=C1C[C@H]2[C@@H](C1)C[C@@H]1O[C@@H]12	8100900	DODKXOYMNRSIRA-YDLFOAGRSA-N	138.166	0.753	0	40	ACAB	
Cc1cc(C)n2c(=O)cc(O)nc2n1	16957811	XINDOZZNHQJIHS-UHFFFAOYSA-N	191.190	0.412	0	40	ACAB	
Nc1ccn([C@@H]2CCCO2)c(=O)n1	17419786	CTIVCNGEHALOLD-ZETCQYMHSA-N	181.195	0.135	0	40	ACAB	
O=C(O)CCCNC[C@H]1CCCO1	22122909	WNEOITJEJNJZIL-MRVPVSSYSA-N	187.239	0.620	0	40	ACAB	
NS(=O)(=O)Cc1ccc(F)cc1	22173603	LDFNZIDBHPXLBO-UHFFFAOYSA-N	189.211	0.614	0	40	ACAB	in-vitro
N[C@@H](CC(=O)O)C1CC=CC1	26896303	VLYOLIQXMLIIHK-ZETCQYMHSA-N	155.197	0.755	0	40	ACAB	
CC(=O)Nc1nc(C)ns1	33436189	VWMQJDBWILMKGG-UHFFFAOYSA-N	157.198	0.805	0	40	ACAB	
CCOC(=O)c1nc(CO)cs1	36757668	DUKVDKUHVHTUQO-UHFFFAOYSA-N	187.220	0.812	0	40	ACAB	in-vitro
O=S1(=O)CC[C@H](O)c2ccccc21	37180290	HDWSBBCZEGJIPK-QMMMGPOBSA-N	198.243	0.897	0	40	ACAB	in-vitro
Cc1cccc([C@@H](N)C(N)=O)c1	37870601	NBDYFZMEZYZBDY-MRVPVSSYSA-N	164.208	0.480	0	40	ACAB	
NCCNC(=O)NC1CCCCC1	37895107	LTIKDZKOHCAGRM-UHFFFAOYSA-N	185.271	0.577	0	40	ACAB	in-vitro
CCN1OC2(CCNCC2)CC1=O	38583678	YYTZTWJABWWHQJ-UHFFFAOYSA-N	184.239	0.292	0	40	ACAB	biogenic,in-vitro
OC(O)c1noc(-c2ccccc2)n1	39247931	PWVUAKNWLYSEPY-UHFFFAOYSA-N	192.174	0.720	0	40	ACAB	in-vitro
Nc1cc2[nH]ncc2cc1C(=O)O	39257427	VFNKPVFMEYSQMB-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
O=c1nc(NC[C@@H]2CCCO2)cc[nH]1	40449135	LLHPVGXBSBUVSC-ZETCQYMHSA-N	195.222	0.361	0	40	ACAB	
C[C@H](N)c1ccc(-c2nnn[nH]2)cc1	42191856	QQXOVWASMFSHBM-LURJTMIESA-N	189.222	0.886	0	40	ACAB	in-vitro
O=C(O)c1ccnc2[nH]ncc12	59524107	YYFCUONIEOBXOD-UHFFFAOYSA-N	163.136	0.656	0	40	ACAB	
CSCc1nnc(CN)[nH]1	61843802	AVNFKXFQHNMBLO-UHFFFAOYSA-N	158.230	0.126	0	40	ACAB	
CCOC(=O)Cc1nnc(C)o1	61997428	KKFUCWBAGCQOEJ-UHFFFAOYSA-N	170.168	0.484	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCN(c2cccnn2)C1	62132984	VQKDEXQBTJRGNA-SSDOTTSWSA-N	193.206	0.388	0	40	ACAB	
O=C1Nc2ccccc2[C@@H]2CNC[C@@H]12	66354620	SVVRUBYEHXZLPQ-DTWKUNHWSA-N	188.230	0.942	0	40	ACAB	
NC1CC(N2CCCCC2=O)C1	70821421	KGYWQXLAFANVFT-UHFFFAOYSA-N	168.240	0.489	0	40	ACAB	
CCc1cc(=O)[nH]c(C(C)(C)N)n1	70948586	XYLVKQIHRWGSSO-UHFFFAOYSA-N	181.239	0.526	0	40	ACAB	
O=C1COc2cc(CO)ccc2N1	71742146	GWVPOHCHOSLYSA-UHFFFAOYSA-N	179.175	0.510	0	40	ACAB	
C[C@H]1OCC[C@H]1C(=O)O	72207352	YXVATTQXDIZNEP-RFZPGFLSSA-N	130.143	0.496	0	40	ACAB	
NC(=O)C=C1CCCC1	72272733	WHHZGEHQZABNDM-UHFFFAOYSA-N	125.171	0.972	0	40	ACAB	in-vitro
O=C1COCc2[nH]ccc21	82410841	TWKBHSHCFFPPEH-UHFFFAOYSA-N	137.138	0.728	0	40	ACAB	
Cc1nc([C@H]2CNCCO2)[nH]c1C	82874227	KLQXMVMPRGBFDF-MRVPVSSYSA-N	181.239	0.687	0	40	ACAB	
OC(=S)COCC(O)=S	83411159	XPRMLSQMZDFCCC-UHFFFAOYSA-N	166.223	0.774	0	40	ACAB	
CC1(N2CCNCC2)CC1	84426186	JEXCKZNACNENIV-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	
CCOC(=O)/C=C(\C)NC(C)=O	90461047	RNBWGWPKGHGLOY-AATRIKPKSA-N	171.196	0.589	0	40	ACAB	
CCSc1nc(N)cc(C(=O)O)n1	95829699	YFWMFHWAKHILCU-UHFFFAOYSA-N	199.235	0.869	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@H]1CCO	95884026	ORYSLNLONJQCSR-NKWVEPMBSA-N	129.203	0.496	0	40	ACAB	in-vitro
O[C@H]1C[C@@H]2C=C[C@@H]1C2	100003929	MKOSBHNWXFSHSW-QYNIQEEDSA-N	110.156	0.943	0	40	ACAB	
O=C1NC[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]12	100181324	WKXVMLDGXPRZRY-WCTZXXKLSA-N	151.209	0.779	0	40	ACAB	
CN1C[C@@H]2CC[C@@H](CC1=O)N2C	100379725	HNDXTHOYSWHZEI-YUMQZZPRSA-N	168.240	0.311	0	40	ACAB	
O[C@@]1(C(F)(F)F)C[C@H]2C[C@H]1CN2	100646115	YBZLZXFQVWKHSS-JKUQZMGJSA-N	181.157	0.662	0	40	ACAB	
Nc1c(NCc2ccco2)c(=O)c1=O	101693865	HCIBFWAOYWTJSF-UHFFFAOYSA-N	192.174	0.070	0	40	ACAB	
C[C@@H](C(=O)O)[C@H]1CCO1	213678640	GZSOXMVQAZEXFB-RFZPGFLSSA-N	130.143	0.496	0	40	ACAB	
CC1(C)O[C@]2(C)[C@@H](O)C[C@@H]1C[C@H]2O	247949810	JSNQSLSBBZFGBM-WZXRXUJPSA-N	186.251	0.686	0	40	ACAB	endogenous,in-man
Cc1nn(C)c2ncnc(N)c12	1576937	BSFPYHUDKOOLBM-UHFFFAOYSA-N	163.184	0.254	0	40	ACAB	
C[C@H]1CCC[C@@]1(N)C(=O)O	1665143	HGFKBSQTLAGTNI-FSPLSTOPSA-N	143.186	0.589	0	40	ACAB	
CCC[C@H](O)[C@@H](C)N	1759063	TXRCHGMTTXKTPE-RITPCOANSA-N	117.192	0.495	0	40	ACAB	
C[C@@H](N)[C@H](O)c1ccccc1O	1843803	DNGMWKBHVLBBML-MUWHJKNJSA-N	167.208	0.773	0	40	ACAB	
COC1=CC(=O)O[C@H](C)C1	2045843	TWJYJKOEWGZNIB-RXMQYKEDSA-N	142.154	0.852	0	40	ACAB	in-vitro
CCC[C@@H](O)CC(=O)O	2579355	HPMGFDVTYHWBAG-RXMQYKEDSA-N	132.159	0.622	0	40	ACAB	endogenous,in-man
C[C@H]1S/C(=C/C(N)=S)NC1=O	8857271	SRSILCYPKPPSLV-PBJKTFCZSA-N	188.277	0.365	0	40	ACAB	
NC(=S)CC(=O)NCc1ccco1	12505554	VHZIQZDTZQVEBI-UHFFFAOYSA-N	198.247	0.572	0	40	ACAB	in-vitro
CCCc1n[nH]c(=O)[nH]1	18068302	PWAHGRCNQLPWEG-UHFFFAOYSA-N	127.147	0.051	0	40	ACAB	
C[C@@H](N)[C@H](N)CCCCCC(=O)O	19364246	KCEGBPIYGIWCDH-HTQZYQBOSA-N	188.271	0.696	0	40	ACAB	in-vitro,metabolite
C[C@@H]1CCCN(C(=O)C(=O)O)C1	20185061	PVOSNEINDNMSSD-ZCFIWIBFSA-N	171.196	0.330	0	40	ACAB	in-vitro
C1CCN2CCCNC[C@H]2C1	21378605	BCCYMYGTHPEHED-SECBINFHSA-N	154.257	0.834	0	40	ACAB	
OCC[C@@H]1CCC[C@@H]1O	34212952	GXCPYUDYGSGMCJ-BQBZGAKWSA-N	130.187	0.530	0	40	ACAB	
COC(=O)[C@@H](C)CNC1CC1	35133565	QHAAIMCXBARGQQ-LURJTMIESA-N	157.213	0.548	0	40	ACAB	in-vitro
CO[C@@H]1CCCC[C@@H]1NCC(=O)O	37251107	KDJGKZQHINAHKY-JGVFFNPUSA-N	187.239	0.618	0	40	ACAB	
CCC[C@H](CO)NC	38121330	WCHNLWZGJQDTDD-ZCFIWIBFSA-N	117.192	0.367	0	40	ACAB	
N[C@H]1C[C@@H]1[C@H]1CCOC1	51691334	MUNGNKIPLVDROV-XVMARJQXSA-N	127.187	0.370	0	40	ACAB	
NCCCCc1ccnc(N)c1	70636158	SCJXZPREXWJITO-UHFFFAOYSA-N	165.240	0.945	0	40	ACAB	
CC[C@H](C)NC(=O)c1cc(N)nn1C	72338226	WYKMBGHAUIGVFI-LURJTMIESA-N	196.254	0.531	0	40	ACAB	
N[C@H](C(=O)O)[C@@H](O)Cc1ccccc1	76636334	CMGJFSCKGIKDJV-IUCAKERBSA-N	195.218	0.002	0	40	ACAB	in-vitro
CC(=O)N(C[C@H]1CCCN1)C(C)C	79438128	JUGHPRHGBYUZAJ-SNVBAGLBSA-N	184.283	0.995	0	40	ACAB	
COC(=O)[C@H]1CCCC[C@@H]1CN	83825531	MMZFVMGKNMIQMM-SFYZADRCSA-N	171.240	0.925	0	40	ACAB	
COC(=O)[C@@H]1CCCCCN1	84582125	GVNASBFHUYHYAT-ZETCQYMHSA-N	157.213	0.692	0	40	ACAB	in-vitro
N[C@H](CO)c1ncc(F)cc1F	85224047	AMGQRACZJQQGIM-ZCFIWIBFSA-N	174.150	0.352	0	40	ACAB	
CCc1ccnc(-c2nnn[nH]2)c1	95178046	SWPQWGIBORPNFW-UHFFFAOYSA-N	175.195	0.824	0	40	ACAB	
COC(=O)[C@H]1CCNC[C@@H]1F	95616502	CITOGGQERKZEIB-WDSKDSINSA-N	161.176	0.107	0	40	ACAB	
O=C1O[C@H]2CCC[C@H]1O2	101191551	FDTQYEHORIQWRC-UHNVWZDZSA-N	128.127	0.438	0	40	ACAB	
Cn1cc2c(n1)C[C@H](C(=O)O)CC2	107127363	FDGSKPGCJUQLLO-ZCFIWIBFSA-N	180.207	0.610	0	40	ACAB	
CS(=O)(=O)[C@@H]1CCCCC(=O)N1	169274620	JAZUOIQMODKXCC-SSDOTTSWSA-N	191.252	0.047	0	40	ACAB	
CN(C)[Si](C)(N(C)C)N(C)C	195764428	AHKKZIUZTWZKDR-UHFFFAOYSA-N	175.352	0.240	0	40	ACAB	
C[C@]12C[C@@H](CO)N[C@H]1CCCCC2=O	212420885	ZTNISJMZQMSSSO-QXEWZRGKSA-N	197.278	0.859	0	40	ACAB	
O=C1C[C@]2(CC[C@@H](CO)C2)CN1	215165211	VJTBAEOAOGMCAJ-VXNVDRBHSA-N	169.224	0.285	0	40	ACAB	
CC(=O)N1CC[C@H](N)C(F)(F)C1	238048659	QYDSILJLQJNZBC-LURJTMIESA-N	178.182	0.201	0	40	ACAB	
c1[nH]nc2c1CC[C@@H]1CNC[C@H]21	257228049	FSCBFEFTBALJCJ-SVRRBLITSA-N	163.224	0.659	0	40	ACAB	
CCOC(=O)c1cnc2nonc2n1	259462861	AIXFLHWKQYMTHM-UHFFFAOYSA-N	194.150	0.190	0	40	ACAB	
CC1=C[C@H]2CC(C)=NN2C(=N)N1	408969268	KIZDAHJAILWNNW-ZETCQYMHSA-N	164.212	0.878	0	40	ACAB	
NC(=O)[C@H]1CCc2oncc2C1	575425592	TYCQWPHVOABJDH-YFKPBYRVSA-N	166.180	0.265	0	40	ACAB	
CC(=O)Oc1cncc(C(=O)O)c1	251642	UBYMGSCOQGPLSA-UHFFFAOYSA-N	181.147	0.705	0	40	ACAB	
CC(C)C[C@H](NC(=O)CF)C(=O)O	1768373	FGSSBGIRQKZVQS-LURJTMIESA-N	191.202	0.571	0	40	ACAB	
CSCCN(C)C	2145023	OTMMCRBCJDEJKA-UHFFFAOYSA-N	119.233	0.911	0	40	ACAB	
N[C@H]1CCC[C@H]2NCCC[C@@H]12	4202973	FGENKZYTIJQYAF-XHNCKOQMSA-N	154.257	0.866	0	40	ACAB	
COCCn1cc(C(=O)O)cn1	11920457	BMUGOSJLZCHJKW-UHFFFAOYSA-N	170.168	0.228	0	40	ACAB	
C1CO[C@H](CO[C@@H]2CCNC2)C1	14632066	OXFDYGSXJXYMFY-BDAKNGLRSA-N	171.240	0.544	0	40	ACAB	in-vitro
NCc1cccc(-n2ccnc2)n1	20357693	FDLWUPPSUSTXML-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	
OCC1=NO[C@H]2CCC[C@H]12	24284666	JWPXWQQXJHQIEA-VDTYLAMSSA-N	141.170	0.534	0	40	ACAB	
O[C@@H]1CC[C@H]2NCCC[C@@H]12	25874604	HEJSDYJCYOKLLW-BWZBUEFSSA-N	141.214	0.509	0	40	ACAB	
Cc1cc(C(=N)N)no1	26898052	YDOHFQRZPKNSMQ-UHFFFAOYSA-N	125.131	0.267	0	40	ACAB	
CCCS(=O)(=O)CCCCN	32007374	YPDDDLQWHKKYAJ-UHFFFAOYSA-N	179.285	0.550	0	40	ACAB	
CC(C)(C)OC(=O)[C@@H]1CO1	34265183	DPZMUWXOAMOYDT-YFKPBYRVSA-N	144.170	0.727	0	40	ACAB	in-vitro
Nc1cc2c(cc1F)CCNC2=O	34449444	DIZIXEGXKKMGHF-UHFFFAOYSA-N	180.182	0.694	0	40	ACAB	
CNc1nc(OC)ccc1C(=O)OC	34618970	IGLVAYACAXNANE-UHFFFAOYSA-N	196.206	0.919	0	40	ACAB	
C=CC(=O)NC1CCN(C2CC2)CC1	37012464	ZCSXUQJSNHPEES-UHFFFAOYSA-N	194.278	0.915	0	40	ACAB	
CC1(C)NC(=O)NC1=N	39095243	IZDSJCOLCBXROQ-UHFFFAOYSA-N	127.147	0.055	0	40	ACAB	in-vitro
O=C(O)COCC1CCOCC1	52145126	QGYNKVIILMHHAF-UHFFFAOYSA-N	174.196	0.514	0	40	ACAB	
NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1	59575181	LGNJUPFFTXYXON-PRJMDXOYSA-N	168.240	0.392	0	40	ACAB	in-vitro
C[C@@H](N)c1nc(-c2ccccn2)n[nH]1	61843943	VLODSBMRYAACAQ-ZCFIWIBFSA-N	189.222	0.886	0	40	ACAB	
Cc1c(C=O)c[nH]c1C(=O)O	74343231	KIUXJGWXRIKPOW-UHFFFAOYSA-N	153.137	0.834	0	40	ACAB	
C[C@H](F)COC=O	78580810	WFHXJUWCTOCHOA-BYPYZUCNSA-N	106.096	0.517	0	40	ACAB	
O=C(c1cnco1)N1CCOCC1	82302202	DQKBJYJDSNDEDF-UHFFFAOYSA-N	182.179	0.147	0	40	ACAB	
Cc1nn(C)c2c1CCNC2	82407971	HNBHVZUDKSBQAR-UHFFFAOYSA-N	151.213	0.374	0	40	ACAB	
COC(=O)c1ccc2nc(C)nn2c1	82750087	VKPSRLINAGVRIW-UHFFFAOYSA-N	191.190	0.824	0	40	ACAB	
NCCc1nc2c(O)cccc2[nH]1	100027141	FHDGDZMBOVXTAD-UHFFFAOYSA-N	177.207	0.770	0	40	ACAB	
O[C@H]1[C@@H]2CC[C@H]1[C@@H]1C=C[C@H]2O1	103218381	ODCKPDUHGXHCDF-MTSMAUNKSA-N	152.193	0.711	0	40	ACAB	
N[C@@H](CC(=O)O)Cc1ccccc1O	139974600	ZKANBJVAOHCAIH-MRVPVSSYSA-N	195.218	0.737	0	40	ACAB	
CCOc1nn(C)cc1C(=O)O	145637399	LVCIYEPMLHXYPK-UHFFFAOYSA-N	170.168	0.517	0	40	ACAB	
CC(C)[C@@H]1C[C@H](O)[C@@H](C)N1	217870855	WMPXZLYSZSKPML-CSMHCCOUSA-N	143.230	0.754	0	40	ACAB	
O=C([C@H]1CCCOC1)[C@@H]1CCCNC1	225392964	LWDNPYURYLCSDU-ZJUUUORDSA-N	197.278	0.982	0	40	ACAB	
O=C1COC2(CCC2)CN1	258601770	UZVWYTQUEOMWSN-UHFFFAOYSA-N	141.170	0.056	0	40	ACAB	
CCCC(=O)OCCS(=O)(=O)O	584578368	VICMMFBGUNMIOI-UHFFFAOYSA-N	196.224	0.218	0	40	ACAB	
CN1CC[C@H](NC(C)(C)C)C1=O	585148636	WUEOLGVEYNAGKI-ZETCQYMHSA-N	170.256	0.605	0	40	ACAB	
C[C@H](CN)[C@@H](N)C(=O)OC(C)(C)C	675082491	XERRPEOALNLHJG-RNFRBKRXSA-N	188.271	0.250	0	40	ACAB	
C=CS(=O)(=O)CCOC(C)=O	1614475	QIZLPDQJPQVSPO-UHFFFAOYSA-N	178.209	0.108	0	40	ACAB	
CC(Cc1ccco1)(C(=O)O)C(=O)O	1695060	GIKWTRCGCGAQAW-UHFFFAOYSA-N	198.174	0.998	0	40	ACAB	
CC[C@](C)(N)P(=O)(O)O	2389355	VXLFIQRFFTWWCL-SCSAIBSYSA-N	153.118	0.249	0	40	ACAB	
N#CNC(=S)S	5178345	FKTUXVQEOXYNMO-UHFFFAOYSA-N	118.186	0.272	0	40	ACAB	in-vitro
Fc1nccnc1F	6119106	XTWMJTRHEAAUFS-UHFFFAOYSA-N	116.070	0.755	0	40	ACAB	in-vitro
O=C(O)C1=CSCCO1	9490125	ZDMYDHIQFHUAPY-UHFFFAOYSA-N	146.167	0.676	0	40	ACAB	
Sc1nnnn1Cc1ccco1	12505080	RJMABYCXKWDEGD-UHFFFAOYSA-N	182.208	0.603	0	40	ACAB	in-vitro
CNC(=O)[C@H]1CCc2sc(N)nc21	16916716	HMZWVLIKDQFXIR-BYPYZUCNSA-N	197.263	0.501	0	40	ACAB	
CCNC(=O)[C@H](N)CC(C)C	19426330	ODAKRYUDLXZGCT-SSDOTTSWSA-N	158.245	0.496	0	40	ACAB	
NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1	19472633	LGNJUPFFTXYXON-FXQIFTODSA-N	168.240	0.392	0	40	ACAB	in-vitro
COc1nccc(N(C)C)c1N	32628461	CEBYCEZLJOQVNE-UHFFFAOYSA-N	167.212	0.738	0	40	ACAB	in-vitro
COCC(=N)OC	34770841	UPZKTMVLLAUUEP-UHFFFAOYSA-N	103.121	0.256	0	40	ACAB	
CCn1c(=O)[nH]c2cnccc21	39081881	IZMHDQHLCXGLRH-UHFFFAOYSA-N	163.180	0.745	0	40	ACAB	
NC[C@@H]1[C@H]2CC[C@H](C2)[C@H]1CN	39111656	RPYFJVIASOJLJS-BZNPZCIMSA-N	154.257	0.566	0	40	ACAB	in-vitro
O=C1NCCC[C@]12CCCN2	39115566	IGNANRMPQBBION-QMMMGPOBSA-N	154.213	0.019	0	40	ACAB	
CC[C@H](C(C)C)S(N)(=O)=O	50350699	QNTORGLIMFIRJA-ZCFIWIBFSA-N	165.258	0.710	0	40	ACAB	in-vitro
Cc1cnc(N(C)[C@H]2CCNC2)nc1	70896744	PDPULNQRIZWOJD-VIFPVBQESA-N	192.266	0.583	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@@H](C)N	72208149	LDMSWPARUFWQGE-PHDIDXHHSA-N	144.218	0.106	0	40	ACAB	
CCOC(=O)[C@@]12C[C@@H]1CCCN2	74942578	QMUOCTUQHPUAAW-IONNQARKSA-N	169.224	0.692	0	40	ACAB	
OC1(CN2CCOCC2)CCC1	79096565	MZNPODWMBISQKT-UHFFFAOYSA-N	171.240	0.234	0	40	ACAB	
O[C@H]1CCC[C@H]1F	81174100	BDIRIPRHYULGQH-UHNVWZDZSA-N	104.124	0.869	0	40	ACAB	
CC(C)(CC(=O)O)CC(=O)CN	82867980	XDKWGSDJXPPDNX-UHFFFAOYSA-N	173.212	0.405	0	40	ACAB	
N[C@H]1CCC[C@@H](C(=O)O)CC1	83269067	SJWKSOCGIQNLPW-RQJHMYQMSA-N	157.213	0.979	0	40	ACAB	
CC(C)(C)C[C@@H](CN)CO	84327961	VMJNBUDBCZYBJA-ZETCQYMHSA-N	145.246	0.990	0	40	ACAB	
Cc1nc2c(c(=O)[nH]1)CCN2	96509739	NRDKIAXPGDCZQJ-UHFFFAOYSA-N	151.169	0.046	0	40	ACAB	
NCc1ccn(CC2CC2)n1	96524113	UENPKJRPAQNHNB-UHFFFAOYSA-N	151.213	0.752	0	40	ACAB	
COC(=O)[C@@H]1N[C@H]2CC[C@H]1C2	100123439	HPVCCAYXVXMOOP-LYFYHCNISA-N	155.197	0.300	0	40	ACAB	
CC/C(N)=C/C(=O)OC	104086150	NKSXDMWAVIOSTD-PLNGDYQASA-N	129.159	0.412	0	40	ACAB	
COCC1CC(C(=O)O)C1	104690945	AJKOCSFMQOIPMG-UHFFFAOYSA-N	144.170	0.744	0	40	ACAB	
CCCSc1nncn1N	107543801	XHOLOQCEPGYRAB-UHFFFAOYSA-N	158.230	0.494	0	40	ACAB	
OCc1nc(C(F)(F)F)n[nH]1	107779543	UQMAXMXRIWGSSR-UHFFFAOYSA-N	167.090	0.316	0	40	ACAB	
NC(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2	108624786	BTLCXFLVMVTXNO-HCWXCVPCSA-N	153.181	0.087	0	40	ACAB	
Nc1c(O)ncnc1C(F)F	217640949	AUQOYFFNHRZQED-UHFFFAOYSA-N	161.111	0.702	0	40	ACAB	
COCCN1C[C@H](O)C[C@@H]1C(C)C	217884029	DZMFLOVSARDZRN-NXEZZACHSA-N	187.283	0.724	0	40	ACAB	
CC(=O)NC12CC(C1)C2	219704535	NITXXARKEONICI-UHFFFAOYSA-N	125.171	0.675	0	40	ACAB	
N[C@H]1CC[C@@H](C(=O)O)SC1	225799912	WACQAMFGZQBHGU-WHFBIAKZSA-N	161.226	0.294	0	40	ACAB	
CON(C)C(=O)c1ccc(C)[nH]c1=O	238347651	BPWZJJMJLFRGMS-UHFFFAOYSA-N	196.206	0.317	0	40	ACAB	
CCOC(=O)[C@@H]1OC2(CCCC2)C1=O	238797096	AQIZJJUFJGCVLS-SSDOTTSWSA-N	198.218	0.830	0	40	ACAB	
Cn1ncc(Cl)c1[C@@H](O)CCO	242543539	KEUAGAUVYADHQW-LURJTMIESA-N	190.630	0.489	0	40	ACAB	
C[C@@H](O)C1CC(=O)C1	409423779	CZPKYBVPSNXKAO-SCSAIBSYSA-N	114.144	0.346	0	40	ACAB	
Cc1ccc(C(=O)NC(N)=O)cc1	1737720	BPHRPPOQCQPNMB-UHFFFAOYSA-N	178.191	0.804	0	40	ACAB	
N[C@]1(C(=O)O)CCc2ccccc21	2048391	HTTPGMNPPMMMOP-SNVBAGLBSA-N	177.203	0.871	0	40	ACAB	biogenic,in-vitro
Cc1cc(N)nn1Cn1cccn1	2535122	ZRUXMNSNUMRLRF-UHFFFAOYSA-N	177.211	0.476	0	40	ACAB	
CCCNC(=O)NC	3603109	XEQNRQBTAKVTJE-UHFFFAOYSA-N	116.164	0.325	0	40	ACAB	
NC[C@]12CC[C@H](CC(=O)C1)O2	3851592	FJYINJAFKNSPJK-SFYZADRCSA-N	155.197	0.226	0	40	ACAB	
COC(=O)O[C@H]1C=CS(=O)(=O)C1	4304357	JXBCIQRJQHVCKM-YFKPBYRVSA-N	192.192	0.080	0	40	ACAB	
CCC[C@H]1CCN[C@@H]1C(=O)O	5842934	JYQLFFLYIKPHHN-BQBZGAKWSA-N	157.213	0.849	0	40	ACAB	
O=C(NC[C@@H]1CCCO1)C1CC1	5898562	XWRJJSNRJZLSKA-QMMMGPOBSA-N	169.224	0.692	0	40	ACAB	
CC1=CS[C@H]2NC(=O)NC(=O)[C@@H]12	11919407	FKIVEMWRSUTCIR-INEUFUBQSA-N	184.220	0.419	0	40	ACAB	
O=C(O)c1cccc(NCCO)c1	20285186	UHQJCKKSQSGDJM-UHFFFAOYSA-N	181.191	0.789	0	40	ACAB	
CN(CC(=O)O)C(=O)c1cccnc1	22151089	BBUQZKNNYGFMHF-UHFFFAOYSA-N	194.190	0.238	0	40	ACAB	
Cc1cnco1	32166523	ZYMHCFYHVYGFMS-UHFFFAOYSA-N	83.090	0.983	0	40	ACAB	
O=c1c2cn[nH]c2nc2n1CCS2	34536826	YRNYWDVGAVTREF-UHFFFAOYSA-N	194.219	0.225	0	40	ACAB	
CN(Cc1ccc(F)cc1)C(=O)CN	35132952	DLXQWPKLTLAADX-UHFFFAOYSA-N	196.225	0.743	0	40	ACAB	
CN(C)CCn1cccc1C(=O)O	35431505	QHGZCRIORGRSFM-UHFFFAOYSA-N	182.223	0.748	0	40	ACAB	
CCOC(=O)c1c(C(=O)O)cnn1C	36644385	AUBHETFYUXEXGU-UHFFFAOYSA-N	198.178	0.295	0	40	ACAB	
NC12CCN(CC1)CC2	38886827	DBPHZCRAKOJSMX-UHFFFAOYSA-N	126.203	0.183	0	40	ACAB	in-vitro
O=C1CNCCN1CC1CCCC1	51666577	GLBXLVVZYRKBEW-UHFFFAOYSA-N	182.267	0.608	0	40	ACAB	
Cc1cc(O[C@@H]2CCNC2)ncn1	51868624	GNJBJAFSKNSHGB-MRVPVSSYSA-N	179.223	0.526	0	40	ACAB	
CC(C)[C@H]1C[C@H](CO)OC1=O	52514033	SOXOWUYKYNZELJ-RNFRBKRXSA-N	158.197	0.566	0	40	ACAB	
COC[C@H]1CNC[C@@H](C)O1	68890840	YJYOZGVMEGKXIU-RNFRBKRXSA-N	145.202	0.010	0	40	ACAB	in-vitro
COC(=O)c1ccc(N)nc1C	72224117	FTEVWMZAZULDPG-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	in-vitro
Cc1nccc([C@]2(C)CNCCO2)n1	72344521	DSPYQLPGEWMCMC-JTQLQIEISA-N	193.250	0.620	0	40	ACAB	
Cc1nccc([C@@]2(C)CNCCO2)n1	72344522	DSPYQLPGEWMCMC-SNVBAGLBSA-N	193.250	0.620	0	40	ACAB	
CCNC(=O)CCN1CCCCC1	78694221	URKOEHBCRODEQR-UHFFFAOYSA-N	184.283	0.999	0	40	ACAB	
C[C@H](C(=O)O)c1ccn[nH]1	80058497	XZDSKXFVPQUCOL-BYPYZUCNSA-N	140.142	0.598	0	40	ACAB	
CCC(CC)C(=O)NC[C@H]1CO1	95097068	PIISSCVQLIFUAZ-QMMMGPOBSA-N	171.240	0.938	0	40	ACAB	
c1ccc([C@H]2CNCCN2)nc1	95642269	UGHMAQBZWONQLH-SECBINFHSA-N	163.224	0.316	0	40	ACAB	
O=C(O)c1n[nH]cc1F	95870698	WCXNFMBCBLMCDP-UHFFFAOYSA-N	130.078	0.247	0	40	ACAB	in-vitro
Clc1nccnc1OC1COC1	96529990	FPWFWVCLKKWYMV-UHFFFAOYSA-N	186.598	0.908	0	40	ACAB	
OC[C@H]1C2[C@H]3C4C5[C@@H]3C([C@H]1CO)[C@H]5[C@H]42	100970784	OTOALFRAOJIXOA-QKRXDVAGSA-N	192.258	0.201	0	40	ACAB	
CNCc1noc(C(F)(F)F)n1	107780100	BTSAQOICJDDRDA-UHFFFAOYSA-N	181.117	0.808	0	40	ACAB	
CN1CCC(N[C@@H]2CCC[C@H]2N)CC1	218881636	OOBJDOJCBUPTQG-GHMZBOCLSA-N	197.326	0.550	0	40	ACAB	
CC1(C)[C@@H](C(=O)O)CC[C@]1(C)C(N)=O	97111	GSTRJEXEASEEIB-LHLIQPBNSA-N	199.250	0.999	0	40	ACAB	
CCOC(=O)c1cc(C(=O)O)n(C)n1	373192	YYGMEUGJPKGHBP-UHFFFAOYSA-N	198.178	0.295	0	40	ACAB	
CC1(C)OC2(C)[C@@H](O)CC1C[C@@H]2O	851689	JSNQSLSBBZFGBM-VHSUDJNHSA-N	186.251	0.686	0	40	ACAB	endogenous,in-man
Cc1ccn2c(=O)[nH]nc2c1	1696466	BFKVSKOMOCQCAC-UHFFFAOYSA-N	149.153	0.331	0	40	ACAB	
NC(=O)[C@@H]1C=CCC1	5217616	PGPGBZHKWQKWQO-RXMQYKEDSA-N	111.144	0.438	0	40	ACAB	
CSc1nnc2nc(O)cc(N)n12	8869956	RZMVIPGTYTURJR-UHFFFAOYSA-N	197.223	0.134	0	40	ACAB	
Cc1nn(C)c(=O)c(C(=O)O)c1C	12505856	RHIRDMLVZNVVAP-UHFFFAOYSA-N	182.179	0.095	0	40	ACAB	
CCOC(=O)[C@@H](C)[C@H](C)O	14489013	BZFWGBFTIQSEBN-WDSKDSINSA-N	146.186	0.566	0	40	ACAB	in-vitro
C1CO[C@@H](CNC2CC2)C1	19277262	NECZPVSPSYGACG-MRVPVSSYSA-N	141.214	0.917	0	40	ACAB	
NCCCNC(=O)c1cccc(O)c1	19436817	MAWKLMNIHFOCLF-UHFFFAOYSA-N	194.234	0.471	0	40	ACAB	in-vitro
C1CN[C@H]2COCC[C@H]2C1	24181061	AWUHIBIWUREKQK-SFYZADRCSA-N	141.214	0.775	0	40	ACAB	
CCOC(=O)[C@@H](N)CSC	29786510	SOUTVWYPVSFHNV-YFKPBYRVSA-N	163.242	0.240	0	40	ACAB	
Oc1cnc2cccnc2n1	35537734	LMJJEQQMLOQOON-UHFFFAOYSA-N	147.137	0.730	0	40	ACAB	in-vitro
Cc1c[nH]c(C(=O)O)cc1=O	35570302	QMVNFDYSRQUINB-UHFFFAOYSA-N	153.137	0.382	0	40	ACAB	in-vitro
Nc1cc2ncccn2n1	35655684	KBFZCYFAUHHOHW-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
COCCc1cc(N)[nH]n1	36890039	ZZHBTNMXVORUNH-UHFFFAOYSA-N	141.174	0.181	0	40	ACAB	
CCOC(=O)[C@](C)(N)C(C)C	39135453	QOGBMWLDGSUFON-MRVPVSSYSA-N	159.229	0.923	0	40	ACAB	in-vitro
C[C@H]1CNCCN1CC(C)(C)O	54374503	MIAMZJKMKXIIKX-QMMMGPOBSA-N	172.272	0.051	0	40	ACAB	in-vitro
CCn1c(S)nnc1CCN	57218730	CQUVQXLLYCMMQE-UHFFFAOYSA-N	172.257	0.088	0	40	ACAB	in-vitro
C[C@@H](Cn1ccnc1)NC(=O)C1CC1	58136280	IODHNKNLZFHJMG-QMMMGPOBSA-N	193.250	0.798	0	40	ACAB	
C[C@H](N)[C@H](C)CC(=O)O	72208147	CGHPFTQVVBLEBK-UHNVWZDZSA-N	131.175	0.444	0	40	ACAB	
CCN1C[C@@H](N)[C@H](C)C1	74941861	FHOZBMFXDBJVBS-RNFRBKRXSA-N	128.219	0.285	0	40	ACAB	in-vitro
N[C@@H]1CC[C@H](F)C1	77292605	YEPOLBBUNYSRBS-CRCLSJGQSA-N	103.140	0.836	0	40	ACAB	in-vitro
COCC[C@H]1COCCN1	82102883	LPMJNTWDLFFUHL-ZETCQYMHSA-N	145.202	0.011	0	40	ACAB	in-vitro
CCC(=O)N1CC[C@H](N)[C@@H](CC)C1	82164738	HYMWTTBEDLJRDM-IUCAKERBSA-N	184.283	0.982	0	40	ACAB	
N[C@H]1CC(=O)N2CCCC[C@H]12	82406998	VUBAJLGVZNDMGM-NKWVEPMBSA-N	154.213	0.099	0	40	ACAB	in-vitro
C[C@@H](N)[C@H]1CCCOC1	82411116	VDAAJZJRNPGVNB-RQJHMYQMSA-N	129.203	0.760	0	40	ACAB	in-vitro
C[C@@H]1NC[C@@H](C)O[C@H]1C	87131603	MJGLVABJZDPYDJ-VQVTYTSYSA-N	129.203	0.772	0	40	ACAB	in-vitro
CCOC(=O)c1cncc(C)n1	91351849	DWEIGIMNCAMJOA-UHFFFAOYSA-N	166.180	0.962	0	40	ACAB	
NC1=NN(c2ccccc2)CC1=O	103539170	WSBWVJWDQLLHMU-UHFFFAOYSA-N	175.191	0.348	0	40	ACAB	
O=C1COc2cnc(Cl)nc2N1	115884600	BJFLSQFORMFAAP-UHFFFAOYSA-N	185.570	0.461	0	40	ACAB	
C[C@H]1C[C@@]1(CN)[C@@H](O)C1CC1	216574321	WFORLZMGKUDOGY-XVYDVKMFSA-N	155.241	0.742	0	40	ACAB	
CO[C@@H]1CC[C@@H]1C(=O)O	238327805	XNZZCIUDRKWFTF-CRCLSJGQSA-N	130.143	0.496	0	40	ACAB	
O[C@@]12CCCC[C@@H]1CNCC2	103395	JCCPJOSXNCXEPE-RKDXNWHRSA-N	155.241	0.901	0	40	ACAB	biogenic,in-vitro
CCNc1nccnc1C(N)=O	337851	PEAFDSPPPGGXGX-UHFFFAOYSA-N	166.184	0.007	0	40	ACAB	
O=C(NC[C@@H]1CCCO1)c1ccc[nH]1	1404020	LKMLGZWPERYNLQ-QMMMGPOBSA-N	194.234	0.924	0	40	ACAB	
Nc1cc(=S)[nH]cn1	1589996	XDIZJOWPBYQONT-UHFFFAOYSA-N	127.172	0.721	0	40	ACAB	
C[C@@H](O)[C@@H](C(=O)O)N1CCCCC1	1690366	KMPRGPQPBOQTKH-SFYZADRCSA-N	187.239	0.306	0	40	ACAB	
CSc1nc2[nH]c(=O)[nH]c(O)c-2n1	4552279	WETVWMKDZJREAU-UHFFFAOYSA-N	198.207	0.025	0	40	ACAB	
CN1[C@@H]2CCC(=O)[C@H]1CC2	5519219	VIZAOHGVLPCBMA-NKWVEPMBSA-N	139.198	0.812	0	40	ACAB	
CC1=N[C@@H](C(C)C)C(=O)O1	5722634	VSYHWTNTZROWMJ-LURJTMIESA-N	141.170	0.986	0	40	ACAB	
COC(=O)c1cc2c([nH]c1=O)CCC2	8378172	BUXFOYXGVBMKTM-UHFFFAOYSA-N	193.202	0.650	0	40	ACAB	
NC1=NC[C@H](CN2CCCCC2)O1	8665651	XEIDVARRTALSIU-MRVPVSSYSA-N	183.255	0.186	0	40	ACAB	
NC(=S)NN1CCCCC1	16124475	AGXIQMNTYTZQLU-UHFFFAOYSA-N	159.258	0.221	0	40	ACAB	
Cc1cnc2n1CC[C@@H]2N	18727485	FSAAMNZLSKTNSW-LURJTMIESA-N	137.186	0.595	0	40	ACAB	
COCCCNCCC(=O)OC	19736861	AXUYZGMJXVRTFD-UHFFFAOYSA-N	175.228	0.176	0	40	ACAB	
N[C@@H]1COc2ncccc21	25922365	FVFOKJAXSFMXAT-ZCFIWIBFSA-N	136.154	0.474	0	40	ACAB	in-vitro
O=c1[nH]oc2cnccc12	25924518	CRAFYPVJLKTWET-UHFFFAOYSA-N	136.110	0.516	0	40	ACAB	
COCN1C(=O)c2ccccc2C1=O	28017569	NOIRTYMOEFHJRM-UHFFFAOYSA-N	191.186	0.887	0	40	ACAB	
C/C=C/[C@H](O)C(=O)O	34083798	CISWUHBXRKFIDA-ZPYNKGFJSA-N	116.116	0.008	0	40	ACAB	
Cc1cc(=O)[nH]c(CCC(=O)O)n1	39318141	IZVFUBYMNATRBE-UHFFFAOYSA-N	182.179	0.096	0	40	ACAB	
Cc1nn([C@H](C)C(N)=O)c(C)c1C	47218789	UNWAZDFLJQPQCA-MRVPVSSYSA-N	181.239	0.855	0	40	ACAB	
N[C@H]1CCN(c2cnccn2)C1	50244244	FIXFLWTURNAYBE-ZETCQYMHSA-N	164.212	0.014	0	40	ACAB	
Cn1cnnc1[C@@H]1CCCCN1	52345148	YLICHTZAMDDIIM-ZETCQYMHSA-N	166.228	0.630	0	40	ACAB	
CCn1ccnc1[C@@H](C)N	69048038	SMYLQNPARGATRV-ZCFIWIBFSA-N	139.202	0.923	0	40	ACAB	in-vitro
CCc1noc(C2=NNC(=O)CC2)n1	70451423	PQBCORDVTXTXRD-UHFFFAOYSA-N	194.194	0.246	0	40	ACAB	in-vitro
NC(=O)[C@H]1CCCCC[C@@H]1N	74941837	HZCQRNAKHGZSIY-BQBZGAKWSA-N	156.229	0.379	0	40	ACAB	in-vitro
Cc1ccc([C@@H](N)CO)cn1	82841444	UOABAZVGJCSWOV-QMMMGPOBSA-N	152.197	0.382	0	40	ACAB	
Cn1ccnc1[C@@H](N)[C@H]1CCCOC1	83721230	YJGBLCPKNZBEPP-IUCAKERBSA-N	195.266	0.847	0	40	ACAB	
C[C@H]1CCNCC[S@]1=O	85343998	QANGRKHESHOTPV-RCOVLWMOSA-N	147.243	0.117	0	40	ACAB	in-vitro
CNCc1ccc(F)cn1	95761311	SPNFGZMXFOMLEI-UHFFFAOYSA-N	140.161	0.940	0	40	ACAB	
OCCCc1ccnnc1	141107879	SKMPSUHANTWNEF-UHFFFAOYSA-N	138.170	0.402	0	40	ACAB	
CC1(C)[C@@H](N)C[C@H]1N	225754025	NAPNCZAANQXDFO-SYDPRGILSA-N	114.192	0.071	0	40	ACAB	
C[C@]12CC(=O)C[C@H](C1)C(=O)N2	225797733	WPINBECUUSCHDY-SVGQVSJJSA-N	153.181	0.244	0	40	ACAB	
O=C1CCOC2(COC2)C1	307448752	MQWFDELMSAFGMA-UHFFFAOYSA-N	142.154	0.135	0	40	ACAB	
C1=CC=C=c2ccccc2=1	329788194	XCIANHJYPFJDTR-UHFFFAOYSA-N	126.158	0.571	0	40	ACAB	
Nc1nc2c(s1)C(=O)NCCC2	243040	FUEGOTSBXHYYIY-UHFFFAOYSA-N	183.236	0.401	0	40	ACAB	in-vitro
Cc1oc(CO)cc(=O)c1O	1708705	SMOQZWPZQZGNRU-UHFFFAOYSA-N	156.137	0.146	0	40	ACAB	
O=C(O)CC[C@@H](O)c1cccnc1	3869626	STZOZPPVGWNSMC-MRVPVSSYSA-N	181.191	0.980	0	40	ACAB	endogenous,in-man
CS(=O)(=O)N1O[C@@H]1c1ccccc1	6485192	MQLZOPXMXAGMJH-VEDVMXKPSA-N	199.231	0.892	0	40	ACAB	
CCOc1cnc(NC#N)nc1O	8468731	NXTDTRJYHQAQEA-UHFFFAOYSA-N	180.167	0.474	0	40	ACAB	
N[C@@H](Cc1ccoc1)C(=O)O	13352142	ZAFNLUPTKPOREL-LURJTMIESA-N	155.153	0.234	0	40	ACAB	
COC(=O)CCc1c[nH]cn1	14516325	YFEPBWKUBQUBKL-UHFFFAOYSA-N	154.169	0.515	0	40	ACAB	in-vitro
CN(C)[C@]1(CN)CCSC1	19436343	QSPJOBDYLWKZPW-ZETCQYMHSA-N	160.286	0.382	0	40	ACAB	in-vitro
C[C@H](N)c1ncco1	20417888	CWJDVDQXFIORGV-BYPYZUCNSA-N	112.132	0.694	0	40	ACAB	in-vitro
C[C@@H]1CCN[C@H](CC(=O)O)C1	21986810	LZPKXCVKFSYYOV-RQJHMYQMSA-N	157.213	0.849	0	40	ACAB	
N[C@@H]1C[C@@H]1C1CCOCC1	23918785	NCIXPZLRUSGIQE-HTQZYQBOSA-N	141.214	0.760	0	40	ACAB	
CC[C@H](C)OCC(=O)O	34306553	IKUWHVIKVZSENZ-YFKPBYRVSA-N	132.159	0.886	0	40	ACAB	in-vitro
COC(=O)/C=C1\CCCN1	34617638	JDVWLHHVKYUADU-AATRIKPKSA-N	141.170	0.427	0	40	ACAB	
O[C@H]1COC[C@@H]1Nc1cccc(F)c1	37878747	IHVBLEKVRFRKKG-UWVGGRQHSA-N	197.209	0.997	0	40	ACAB	
O=C(O)c1nnnn1-c1ccccc1	39193945	OBKIBEJCCCTXSK-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
CSc1nc(C)cc(=O)n1C	39203464	QYXORJXXZRQXTL-UHFFFAOYSA-N	170.237	0.811	0	40	ACAB	
CCc1n[nH]c([C@@H](C)O)n1	43647119	LHCHHXPWILHRRZ-SCSAIBSYSA-N	141.174	0.420	0	40	ACAB	
N[C@H](CC(=O)O)c1ccc[nH]1	44215045	IKNYWOPBXDMUJV-RXMQYKEDSA-N	154.169	0.489	0	40	ACAB	
C[C@H]1CNCCN1C(=O)C(C)(C)C	54369987	WETPYLKABKTQDR-QMMMGPOBSA-N	184.283	0.853	0	40	ACAB	
CN[C@H](C)CSC	54495497	RVNOEJVZMRIUBI-RXMQYKEDSA-N	119.233	0.957	0	40	ACAB	in-vitro
NCCCNC(=O)C(F)(F)F	62810276	BRIDGNCRQRZYHZ-UHFFFAOYSA-N	170.134	0.014	0	40	ACAB	in-vitro
CCCCNC(=O)c1cc(N)n[nH]1	70646852	QSGCEVFWPOVAFG-UHFFFAOYSA-N	182.227	0.522	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@H]1CCCN1	72208193	GVXPSYKSNDWJEC-HTQZYQBOSA-N	170.256	0.511	0	40	ACAB	
O=C(O)[C@@H]1CCc2[nH]ncc2C1	74338333	SQOPSWGOYYFIGA-RXMQYKEDSA-N	166.180	0.599	0	40	ACAB	in-vitro
C[C@H]1CC[C@H](CN)C(=O)N1C	83962683	PYGYPCFSKAMTSN-NKWVEPMBSA-N	156.229	0.202	0	40	ACAB	
CSc1cncc(C(=O)O)n1	85694915	JPUVCZOVGLSZCJ-UHFFFAOYSA-N	170.193	0.897	0	40	ACAB	
Cc1nc(=S)n2[nH]c(=O)cc2[nH]1	96306142	VBGMFMZKBYRHAS-UHFFFAOYSA-N	182.208	0.389	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H](C2CCC2)N1	104659417	KHATZYLNSOAWOW-YUMQZZPRSA-N	169.224	0.992	0	40	ACAB	in-vitro
C[C@H]1CC[C@@H](C(=O)O)CN1C	107455834	KAFUJNCMLYVTKS-NKWVEPMBSA-N	157.213	0.801	0	40	ACAB	
CCOC(=O)C1(C(=O)O)CC(F)C1	117654046	MHRHICMDLGBRRC-UHFFFAOYSA-N	190.170	0.752	0	40	ACAB	
Cc1ccc2c(n1)NC(=O)[C@H](N)C2	209165465	AYKCTYHPYKKZHV-SSDOTTSWSA-N	177.207	0.212	0	40	ACAB	
COC(=O)[C@@H]1C(=O)CCO[C@@H]1C	231190547	IBIYLCSKIMLZCD-VDTYLAMSSA-N	172.180	0.154	0	40	ACAB	
O[C@@H]1CCO[C@@]2(CCCNC2)C1	409435306	UBZYDEJCBSJNIC-BDAKNGLRSA-N	171.240	0.280	0	40	ACAB	
Cc1noc(C)c1CN[C@H]1CC[C@@H]1O	585297331	AZIVIARONHTXCZ-UWVGGRQHSA-N	196.250	0.904	0	40	ACAB	
O=C(N[C@H]1COC[C@H]1F)C1CCC1	585298060	OQLDISFXYUQWOJ-SFYZADRCSA-N	187.214	0.640	0	40	ACAB	
Cc1cn(C[C@@](C)(O)C(F)F)nn1	899901177	DVCACEMCSVUNMW-SSDOTTSWSA-N	191.181	0.603	0	40	ACAB	
CC1(C)CO[C@H](F)C(=O)N1	953062933	XQTHPBGNOZBJAH-BYPYZUCNSA-N	147.149	0.207	0	40	ACAB	
CC1(C)O[C@H]1C(=O)O	1714049	XAFLWKZCTIXPPU-VKHMYHEASA-N	116.116	0.248	0	40	ACAB	
CCN1CN=C(SC)NC1	4545122	CFMRGIFJEUBJQL-UHFFFAOYSA-N	159.258	0.546	0	40	ACAB	in-vitro
CC(=O)[C@]1(C)CO1	5434376	MQUWXOWAAZHBSG-YFKPBYRVSA-N	100.117	0.364	0	40	ACAB	in-vitro
NNc1nc2ccccc2nc1NN	6118700	DKEMNWRTZHXCJR-UHFFFAOYSA-N	190.210	0.201	0	40	ACAB	
Cn1[nH]c2ccccc2c1=O	13820683	FPNXGZRMUROVNY-UHFFFAOYSA-N	148.165	0.867	0	40	ACAB	
CC(C)CCc1c(N)[nH]c(N)nc1=O	16939389	NXNZQDMDARVZET-UHFFFAOYSA-N	196.254	0.523	0	40	ACAB	
C[C@H]1CNCc2cncnc21	20973376	GPEPSROJJDAKPD-LURJTMIESA-N	149.197	0.683	0	40	ACAB	
NCCC[C@@H]1CCCNC1	22015060	PBOHQKOPNYAQIX-MRVPVSSYSA-N	142.246	0.725	0	40	ACAB	
CCc1cc(=O)[nH]c(N2CCCC2)n1	22115115	UDIWPWMGYYYNJF-UHFFFAOYSA-N	193.250	0.933	0	40	ACAB	
CC[C@H](C(=O)OC)N(C)C	22123145	BRBDXQKDWYTBSM-ZCFIWIBFSA-N	145.202	0.500	0	40	ACAB	
C1C[C@H]2CCOC[C@@H]2CN1	24181000	DBFHQBCFAXNQJW-YUMQZZPRSA-N	141.214	0.632	0	40	ACAB	
C/C(=C\N=O)NO	31302549	YYWZDZMCXPSGDF-NSCUHMNNSA-N	102.093	0.593	0	40	ACAB	
CC[C@@H](C)S(=O)(=O)O	33505963	BRXCDHOLJPJLLT-SCSAIBSYSA-N	138.188	0.673	0	40	ACAB	in-vitro
Cc1cccc2[nH]c(=O)n(C)c(=O)c12	34224223	HKYMJGYLOBHVQU-UHFFFAOYSA-N	190.202	0.535	0	40	ACAB	
COC(=O)[C@@H]1CCC[C@H]1N	34347989	RGXCCQQWSIEIEF-PHDIDXHHSA-N	143.186	0.287	0	40	ACAB	in-vitro
C[C@H]1C[C@H](O)CCN1C	34411878	MECORNNOSYQMOX-NKWVEPMBSA-N	129.203	0.461	0	40	ACAB	
NC[C@@H]1CCCS1	34614721	FLHFMMKGHUKQHI-YFKPBYRVSA-N	117.217	0.841	0	40	ACAB	in-vitro
COC(=O)Cn1nc(C)c(CN)c1C	36868336	NVZHOFNQAIXUAH-UHFFFAOYSA-N	197.238	0.132	0	40	ACAB	
COC[C@H](C)N[C@H]1CCCC[C@@H]1O	37490822	KIPBNSXYKZIXJS-GUBZILKMSA-N	187.283	0.914	0	40	ACAB	
C[C@@H](O)CN1CCO[C@H](C)C1	37693708	VNBLMWVHBZYUMF-HTQZYQBOSA-N	159.229	0.088	0	40	ACAB	in-vitro
CNC[C@H]1CCCNC1	40409028	CYDMJLIOBYDVSP-SSDOTTSWSA-N	128.219	0.205	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](C)N1	40546656	FZBQCOBVXDOWIT-NTSWFWBYSA-N	143.186	0.300	0	40	ACAB	
O=C(O)[C@@]12CC[C@@H](CNC1)C2	57218861	SSYIXPHYICNAKT-HTRCEHHLSA-N	155.197	0.461	0	40	ACAB	
CC(=O)N1CC[C@@H](C)[C@@H]1C(=O)O	57347656	LELIJYFLPHKABC-IYSWYEEDSA-N	171.196	0.328	0	40	ACAB	
Cn1nc(CO)cc1C(F)(F)F	67176082	ZEZGCPZXXNCXNF-UHFFFAOYSA-N	180.129	0.931	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](N)C(C)(C)N(C)C	72210588	AYDYMGJLSZAWPG-SSDOTTSWSA-N	188.271	0.217	0	40	ACAB	
NCc1nc([C@@H]2CCCO2)n[nH]1	72236531	JVTDQMVDMNNHQB-YFKPBYRVSA-N	168.200	0.115	0	40	ACAB	
Cc1cnn(C)c1C[C@H](C)N	72339743	UIOIJSFSXLGAJI-ZETCQYMHSA-N	153.229	0.618	0	40	ACAB	
NC(=O)c1cc(C=O)ccc1F	75844331	AGTYGTIAQKNLSW-UHFFFAOYSA-N	167.139	0.737	0	40	ACAB	
Cn1nc(C(=O)O)c2c1CCOC2	82874644	YYVSBSPRSDGNTI-UHFFFAOYSA-N	182.179	0.191	0	40	ACAB	
COCCOc1ncc(C)cc1N	85426355	PVHXRXIRFFJZMY-UHFFFAOYSA-N	182.223	0.997	0	40	ACAB	
OC[C@@H]1COC2(CCNCC2)C1	91305623	AQNXRSGCZNEXPE-MRVPVSSYSA-N	171.240	0.137	0	40	ACAB	
COc1cnc(O[C@H]2CCNC2)nc1	95483716	LIHFMKWWVAIAJF-ZETCQYMHSA-N	195.222	0.226	0	40	ACAB	
NC[C@H]1CC[C@@H](CN)C1	96034415	HTALOEFRFXMCFB-KNVOCYPGSA-N	128.219	0.320	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2CC[C@@H]1O2	100503218	UYMKMUZNHJKUQB-XVMARJQXSA-N	156.181	0.727	0	40	ACAB	
COC(=O)C(F)(F)[C@H](O)C(C)C	114793087	XZGXWOVQBUPWBF-RXMQYKEDSA-N	182.166	0.812	0	40	ACAB	
Cc1cccc(S(N)(=O)=O)c1F	147221217	HQVJSZITQCSLKS-UHFFFAOYSA-N	189.211	0.782	0	40	ACAB	
CNC(=O)c1cc(C(C)=O)c[nH]1	170225038	VXGMMMSTEYVTFT-UHFFFAOYSA-N	166.180	0.577	0	40	ACAB	
NC(=O)C(=O)NC1CCCCCC1	170314780	CXHUJKUFKSFGFY-UHFFFAOYSA-N	184.239	0.311	0	40	ACAB	
C[C@@H](N)[C@@H](C)OCc1c[nH]cn1	257197962	OUFLFVMEXPWIDN-RNFRBKRXSA-N	169.228	0.662	0	40	ACAB	
CCn1nnnc1-c1ccnc(N)c1	685938679	ZJDDJIZCYRXZAN-UHFFFAOYSA-N	190.210	0.337	0	40	ACAB	
Cc1ncnc(N2CCOCC2)n1	343705	IFENOVQNHRZPRU-UHFFFAOYSA-N	180.211	0.017	0	40	ACAB	
COC(=O)CN1CCSC1=N	2454574	CGXRZECJZLGZEH-UHFFFAOYSA-N	174.225	0.143	0	40	ACAB	
O=C(O)CNc1cc(F)nc(F)n1	3618044	LLMMBHLJZPPNJY-UHFFFAOYSA-N	189.121	0.251	0	40	ACAB	
COc1ccc2c(c1)[C@@H](O)[C@@H](N)C2	8699402	ALKVTRIGZBTZEE-VHSXEESVSA-N	179.219	0.612	0	40	ACAB	
CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC1=O	13413533	JDRIJDPCYNFZIT-FSDSQADBSA-N	184.239	0.036	0	40	ACAB	biogenic,in-vitro
CN(C)CC(=O)NCc1ccccc1	14218197	OXCIYKRGQKBKTL-UHFFFAOYSA-N	192.262	0.864	0	40	ACAB	
COc1c(C=O)cnn1C	19052258	IWNNQGNSNBDJHT-UHFFFAOYSA-N	140.142	0.241	0	40	ACAB	
CNCC1(O)CCCC1	19669807	JHJHDBGUTJWNTC-UHFFFAOYSA-N	129.203	0.511	0	40	ACAB	in-vitro
CC(C)c1nc(O)no1	21984655	HEZFWGBIUWUHAG-UHFFFAOYSA-N	128.131	0.899	0	40	ACAB	
c1ccc(C2CNC2)nc1	23894229	YYWMJKZHVDFSHE-UHFFFAOYSA-N	134.182	0.768	0	40	ACAB	in-vitro
CC1(C)CONC1=O	32302501	UUXRXRHXOZHHJV-UHFFFAOYSA-N	115.132	0.074	0	40	ACAB	
CC(C)NC(=O)CN1CCCC1=O	32726829	GBYJVLSXXDZHMQ-UHFFFAOYSA-N	184.239	0.133	0	40	ACAB	
N=C1NC(=S)N[C@H](c2ccco2)N1	34926957	RDNQVJORYAHZNC-RXMQYKEDSA-N	196.235	0.280	0	40	ACAB	
CC(C)CCN1C[C@@H](N)CC1=O	35679648	BCZOOOCDIINCSK-QMMMGPOBSA-N	170.256	0.592	0	40	ACAB	
N=C(NN)c1cc(F)cc(F)c1	42291358	ITSXIVGDMJDGQP-UHFFFAOYSA-N	171.150	0.753	0	40	ACAB	in-vitro
N[C@H](CO)Cc1cncs1	44465421	FRIMRCTZPRCLMW-YFKPBYRVSA-N	158.226	0.005	0	40	ACAB	in-vitro
C[C@@H]1CNCCN1C(=O)C1CC1	54370292	HIQXIRQXQGOPIO-SSDOTTSWSA-N	168.240	0.217	0	40	ACAB	
O=C(O)c1nc[nH]c(=O)c1Cl	54967273	KLEHPYDVJUJFRN-UHFFFAOYSA-N	174.543	0.122	0	40	ACAB	
C[C@H](O)CN[C@H]1CCCSC1	61572996	BNJAIZVCDYXSQH-YUMQZZPRSA-N	175.297	0.852	0	40	ACAB	
Cc1ccc(OCC(N)=O)cc1N	62702007	AINRCDMVZSSLAB-UHFFFAOYSA-N	180.207	0.441	0	40	ACAB	
O=c1[nH]c2cc(F)cc(F)c2c(=O)o1	62821889	SHRQGYVJMJFQRO-UHFFFAOYSA-N	199.112	0.760	0	40	ACAB	
OCCC1(CCO)CCNCC1	84310661	JEJFQCLSTZAVLE-UHFFFAOYSA-N	173.256	0.121	0	40	ACAB	
CC[C@H]([C@H](N)C1CC1)S(C)(=O)=O	96524924	DMIOCDDHDMUXTM-HTQZYQBOSA-N	191.296	0.547	0	40	ACAB	
CCc1cnn2cc(N)cnc12	98213912	KNXHSMCPRQWGNW-UHFFFAOYSA-N	162.196	0.874	0	40	ACAB	
O=C1C[C@H]2CC[C@H](C1)N2	100002537	CVDLBKMNONQOHJ-PHDIDXHHSA-N	125.171	0.470	0	40	ACAB	
CCC(=O)Nc1ncnc2nc[nH]c12	337089	XNMMXEJBSBKSSG-UHFFFAOYSA-N	191.194	0.701	0	40	ACAB	
CC1=NNC(=O)C12CCOCC2	493974	PTSXXPQDFCQHIA-UHFFFAOYSA-N	168.196	0.289	0	40	ACAB	
C=CC(=O)OCCOCC	1586643	FWWXYLGCHHIKNY-UHFFFAOYSA-N	144.170	0.752	0	40	ACAB	
C=CC(=N)N	1723229	AXPUQAAUHKSVKR-UHFFFAOYSA-N	70.095	0.108	0	40	ACAB	in-vitro
Cn1c(N)c(C(N)=O)sc1=S	2300841	NLCCXEMQUWNRIT-UHFFFAOYSA-N	189.265	0.497	0	40	ACAB	
NCCNc1ccc(C(=O)O)cc1	2388261	FCTDPDWTVUINMD-UHFFFAOYSA-N	180.207	0.755	0	40	ACAB	in-vitro
CCNCCOCC	2522933	HDWAEDOMCNQUSW-UHFFFAOYSA-N	117.192	0.632	0	40	ACAB	in-vitro
CCOC(=O)C1=C(N)SC(=O)C1	5120877	GIWALPFRACKSMT-UHFFFAOYSA-N	187.220	0.383	0	40	ACAB	
C[C@H]1Oc2cc(N)ccc2NC1=O	11568917	TVSVYAABMPJFIR-RXMQYKEDSA-N	178.191	0.988	0	40	ACAB	in-vitro
CC(C)CC(=O)N[C@H](C)C(=O)O	11888776	OJPSNARFDYTAEN-ZCFIWIBFSA-N	173.212	0.622	0	40	ACAB	in-vitro
CCN[C@H]1CCN(C(C)=O)C1	12359907	GILRDSYIJNXDLB-QMMMGPOBSA-N	156.229	0.217	0	40	ACAB	in-vitro
COC(=O)CCS/C=C\C(=O)O	16982307	NCYLXQXNNISTFT-RQOWECAXSA-N	190.220	0.881	0	40	ACAB	
NCCCC(=O)NC[C@H]1CCCO1	19433260	YWODCAZSYGVXAF-MRVPVSSYSA-N	186.255	0.021	0	40	ACAB	
CC(C)N1CCC(=O)C1=O	32500789	SVZCEKSXNZLEHC-UHFFFAOYSA-N	141.170	0.196	0	40	ACAB	in-vitro
NC12CC3C[C@@H](C1)C(O)[C@H](C3)C2	32920072	IQZMKGCMSXOILZ-ALPUWHEMSA-N	167.252	0.885	0	40	ACAB	
C[C@@H]1Nc2cccnc2NC1=O	34060607	XMOQIVFMYHKHRR-YFKPBYRVSA-N	163.180	0.834	0	40	ACAB	
O=C(O)[C@@H]1CCc2cncn2C1	39082220	NZHZCXDUYSVBIW-ZCFIWIBFSA-N	166.180	0.530	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCCc2nc[nH]c21	39133247	QHDJNTMMLRRWHA-RXMQYKEDSA-N	166.180	0.914	0	40	ACAB	in-vitro
CCC(CC)N1C[C@H](C(N)=O)CC1=O	40455982	ZRJKPQDKSGATOX-SSDOTTSWSA-N	198.266	0.509	0	40	ACAB	
CCOc1ncccc1CO	40882801	FPUHJGFEXCYBJG-UHFFFAOYSA-N	153.181	0.973	0	40	ACAB	
CC(C)OC(=O)N1CCC[C@@H](O)C1	44240396	GCHHDBCXGJEKER-MRVPVSSYSA-N	187.239	0.988	0	40	ACAB	
CCN1CCc2nc(NN)ncc2C1	49474158	SXBHLWCVVHJOSX-UHFFFAOYSA-N	193.254	0.140	0	40	ACAB	
CN[C@H](C)[C@H](C)S(C)(=O)=O	54930333	SFQYXJFZOHIBIU-RITPCOANSA-N	165.258	0.027	0	40	ACAB	in-vitro
Cc1nccnc1N1CCC[C@H](O)C1	72203706	MUZBLOQJEKKXNF-VIFPVBQESA-N	193.250	0.746	0	40	ACAB	
CC(C)N(C)[C@H]1CCN(CCO)C1	79418465	ZCQKEUXSWHTOLF-JTQLQIEISA-N	186.299	0.393	0	40	ACAB	
C[C@H]1C[C@@H](CCO)CCN1	81970498	ZIJIREYONGUZEY-JGVFFNPUSA-N	143.230	0.757	0	40	ACAB	
COCc1ncc(CCN)s1	84332385	ZLMKZFPOQDMBMQ-UHFFFAOYSA-N	172.253	0.791	0	40	ACAB	
Nc1c(O)ccc2[nH]c(=O)ccc12	85399958	MDISKXQWQYXGCA-UHFFFAOYSA-N	176.175	0.816	0	40	ACAB	
CCCCc1cc(=O)[nH]c(CO)n1	95093980	FPPQKFCHPYVHJX-UHFFFAOYSA-N	182.223	0.605	0	40	ACAB	
CCO[C@H]1CC(=O)[C@H]1OC	95347793	KMEDOJXSKLWINH-NKWVEPMBSA-N	144.170	0.379	0	40	ACAB	
N[C@@H]1CN(c2ccc(F)cc2)C1=O	95347874	NTMNEOFXAHDHEC-MRVPVSSYSA-N	180.182	0.500	0	40	ACAB	in-vitro
CC[C@@H]1CNC[C@@H](C)N1	149350078	WWMALGPGDWZHRB-RNFRBKRXSA-N	128.219	0.346	0	40	ACAB	
CN(N)c1cccc(F)n1	165995835	JOGRESSFYTXEHC-UHFFFAOYSA-N	141.149	0.531	0	40	ACAB	
C[C@@H](C(=O)O)[C@@H]1CCO1	213678529	GZSOXMVQAZEXFB-UHNVWZDZSA-N	130.143	0.496	0	40	ACAB	
NC[C@@H]1CCO[C@H]1C(F)(F)F	225764649	LUYKBSSNEFAOBI-CRCLSJGQSA-N	169.146	0.913	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	242437506	CDWUOMPODCPJRS-ZTYPAOSTSA-N	156.181	0.478	0	40	ACAB	
Nc1cc(C(=O)O)c2[nH]ccc2n1	953080774	LCTBPLKNBQACKE-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
CC(C)(CO)n1cc(C(=O)O)cn1	953117901	UIQTWJYFAANVID-UHFFFAOYSA-N	184.195	0.309	0	40	ACAB	
Cc1ncnc(N(C)C)c1C=O	1888975879	IEBNHQLNVJPGDW-UHFFFAOYSA-N	165.196	0.664	0	40	ACAB	
Cc1cc2occc2c(=O)n1N	1394226	YVEUZDUSNOXNKN-UHFFFAOYSA-N	164.164	0.617	0	40	ACAB	
OC[C@@H]1COC(c2ccccc2)=N1	5519392	NRVMSFKEGIGIHL-SECBINFHSA-N	177.203	0.824	0	40	ACAB	
CCC[C@@H]1CC(=O)N1	5839554	QPJCYJIZFCJYIR-RXMQYKEDSA-N	113.160	0.675	0	40	ACAB	
COC(=O)[C@H]1C=C[C@H](NC(C)=O)C1	8655923	NEJBWENICROWTO-YUMQZZPRSA-N	183.207	0.240	0	40	ACAB	in-vitro
Cc1c(C)[n+]([O-])cn1[C@H](C)C(=O)O	8733322	TZGFUTUVAGFAQT-SSDOTTSWSA-N	184.195	0.384	0	40	ACAB	
Cc1ncc(O)c(CO)c1O	13212551	GZGVRQIAKSKZIJ-UHFFFAOYSA-N	155.153	0.294	0	40	ACAB	
C[C@@H](NN)c1ccc(O)cc1	19392236	ZJKNRQDAQZLYRR-ZCFIWIBFSA-N	152.197	0.917	0	40	ACAB	
CN1CCC(N2CCCNCC2)CC1	20286761	OVIVIRQYUXHPLD-UHFFFAOYSA-N	197.326	0.376	0	40	ACAB	
COC(=O)C1=C(N)CCS1	20421452	DPYPWIVLRCXERW-UHFFFAOYSA-N	159.210	0.467	0	40	ACAB	in-vitro
CN1CCCN(C(=O)C2CCC2)CC1	20496162	GCZYPZFTBNDVMF-UHFFFAOYSA-N	196.294	0.951	0	40	ACAB	
N=C(N)SCCCCC(=O)O	20624585	YZEHAVRWLYFFHD-UHFFFAOYSA-N	176.241	0.868	0	40	ACAB	
COC(=O)[C@@H](O)[C@H]1CCCCC1=O	38312531	LUCPXGZDATXHHD-XPUUQOCRSA-N	186.207	0.280	0	40	ACAB	
CN(C1CC1)[C@H]1CCNC1	39078730	WAAHWPNLOCBILB-QMMMGPOBSA-N	140.230	0.443	0	40	ACAB	
c1cc(C[C@H]2CNCCN2)ccn1	39952439	VQTOBKXDDUOIDX-JTQLQIEISA-N	177.251	0.186	0	40	ACAB	
CC(=O)NCc1cccc(N)n1	44831849	HQSWCZDDQGJJPF-UHFFFAOYSA-N	165.196	0.300	0	40	ACAB	
N[C@@H]1CCN(CC2CCOCC2)C1	52174690	KEACVSCSNAGWGQ-SNVBAGLBSA-N	184.283	0.446	0	40	ACAB	
O=S1(=O)CCC[C@]2(CCNC2)C1	68941007	RICDKHOZRBMSGR-MRVPVSSYSA-N	189.280	0.175	0	40	ACAB	
COCc1c[nH]c(C=O)n1	75408073	SZIZEJLHLVMWQQ-UHFFFAOYSA-N	140.142	0.369	0	40	ACAB	
CN1CC[C@H](N(CCO)C2CC2)C1	79406082	ZBKIAJLPTSNQOW-JTQLQIEISA-N	184.283	0.147	0	40	ACAB	
O=C(O)c1cnc2c(c1)CNC2	82404385	GWTAOMJVQLTSFN-UHFFFAOYSA-N	164.164	0.383	0	40	ACAB	
CC(C)(C)[C@H](N)c1noc(O)n1	82563943	XWEHHBSOQARPFO-SCSAIBSYSA-N	171.200	0.821	0	40	ACAB	
Nc1ccc2c(c1)NC(=O)NC2	84324997	QKIGVMPBZNAVLT-UHFFFAOYSA-N	163.180	0.904	0	40	ACAB	
CCn1nnc2c(Cl)ncnc21	84325956	SNYFADLKMQOIPJ-UHFFFAOYSA-N	183.602	0.895	0	40	ACAB	
CCc1nn(C)c(OC)c1CN	90225696	CBQWQAQDDYPUOV-UHFFFAOYSA-N	169.228	0.450	0	40	ACAB	in-vitro
CC(C)n1ncc2c(c1=O)CNCC2	95098022	MSJCWSLXZGXDEF-UHFFFAOYSA-N	193.250	0.470	0	40	ACAB	
O=C1CCc2[nH]c(=O)ccc2C1	95642232	SKBSXYHEEPFNEA-UHFFFAOYSA-N	163.176	0.433	0	40	ACAB	
CN(C)c1noc(CCC(=O)O)n1	95883811	XCAPETXPNIXJQN-UHFFFAOYSA-N	185.183	0.153	0	40	ACAB	in-vitro
C[C@H](O)C1(CO)CCCC1	96527298	OSCGSWQPAKUOEZ-ZETCQYMHSA-N	144.214	0.920	0	40	ACAB	
C[C@H]1CN(C2=NCCN2)C[C@@H](C)O1	100080423	SPHOJUFJKJJFIR-OCAPTIKFSA-N	183.255	0.055	0	40	ACAB	
CC1=NNC(=O)[C@H]1C(C)C	100496427	VWSWIEFMCMDYLT-LURJTMIESA-N	140.186	0.764	0	40	ACAB	
CCc1nccnc1[C@@H](C)NN	104562259	KIBZAPXEDVQFOL-ZCFIWIBFSA-N	166.228	0.563	0	40	ACAB	
COC[C@H]1CCNC(=O)C1	104618316	UKLKUBIPFSEQFO-LURJTMIESA-N	143.186	0.159	0	40	ACAB	
C[C@@H]1NC[C@H]1NC(=O)OC(C)(C)C	197355814	LXXPLHYWFLINDJ-NKWVEPMBSA-N	186.255	0.871	0	40	ACAB	
COC(=O)[C@@]1(N)C[C@@H]1C(C)C	210182038	WUSFTPRVCOZISP-HTRCEHHLSA-N	157.213	0.533	0	40	ACAB	
CC(C)[C@H]1CCN[C@H](O)C1	265540519	ATRLMNKZHWMBDB-JGVFFNPUSA-N	143.230	0.960	0	40	ACAB	
CN(C)[C@@H]1CC[C@@H]1CO	306260518	KGABGPOKOTZYBM-RNFRBKRXSA-N	129.203	0.319	0	40	ACAB	
CN(c1ccccn1)[C@@H]1COC[C@H]1O	585298608	XZMVUMROWZWGTH-RKDXNWHRSA-N	194.234	0.278	0	40	ACAB	
CC(=O)NC(C(=O)O)=C(C)C	1653005	VVBDLUDKPUDRKT-UHFFFAOYSA-N	157.169	0.501	0	40	ACAB	
O=C(O)/C=C(/Cl)CC(=O)O	4480105	PPCWILRGIFTXNS-HNQUOIGGSA-N	164.544	0.668	0	40	ACAB	
CSc1nc(N)n2nccc2n1	8659452	YMCJUUUSDWYSOI-UHFFFAOYSA-N	181.224	0.428	0	40	ACAB	
Cn1cc([C@H]2CCCN2)cn1	12398245	VRQSNISBSWLYIN-MRVPVSSYSA-N	151.213	0.845	0	40	ACAB	in-vitro
CC(C)c1cc(C(N)=O)n(C)n1	12398267	CHAGYDNLVADKQR-UHFFFAOYSA-N	167.212	0.642	0	40	ACAB	
C[C@@]1(O)CCC(=O)O1	12953937	WUZOFVDPWQGWAU-YFKPBYRVSA-N	116.116	0.032	0	40	ACAB	
CC(=O)OCCC(=O)O	14507045	RFEXARYJXBYPLD-UHFFFAOYSA-N	132.115	0.024	0	40	ACAB	
N[C@@H]1CC(=O)N(c2cccc(F)c2)C1	15014811	HOTFMDGTMULAGL-MRVPVSSYSA-N	194.209	0.890	0	40	ACAB	
COc1cc(C)nc(N2N=C2S)n1	16856736	FESCSUCGXWDTEU-UHFFFAOYSA-N	196.235	0.814	0	40	ACAB	
Cc1cc[n+]2c(c1)NC[C@H](O)C2	16946275	XQLHYHNIRQARDR-QMMMGPOBSA-O	165.216	0.069	0	40	ACAB	
CN(C)c1ncc2c(n1)CCNC2	21982468	PJYCUGCUXXCKCV-UHFFFAOYSA-N	178.239	0.188	0	40	ACAB	
NCCN1C2CCC1CC2	23915498	QQYZTJWZNUUDNR-UHFFFAOYSA-N	140.230	0.572	0	40	ACAB	
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1N	26475283	XDHLWTHTPXBYLH-PHDIDXHHSA-N	172.228	0.611	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	32628506	JSYLGUSANAWARQ-XZBKPIIZSA-N	155.197	0.444	0	40	ACAB	
CN1C(=O)[C@H](N)[C@@H]1c1ccccc1	34223867	WSZGYCUJTYMCTB-BDAKNGLRSA-N	176.219	0.527	0	40	ACAB	
N[C@@H]1CCCn2ncnc21	34451073	NWSSXLAQFDGEDT-RXMQYKEDSA-N	138.174	0.072	0	40	ACAB	in-vitro
NC[C@@H](O)c1cc(F)ccc1F	37115651	UDCMGTBJSZKHID-MRVPVSSYSA-N	173.162	0.957	0	40	ACAB	
C=CC(=O)NC[C@H]1CCOC1	37738435	XVZPIPPPKTVZIS-SSDOTTSWSA-N	155.197	0.325	0	40	ACAB	
CNc1ccc(CO)cn1	40538694	MTUJVASOOFXVQU-UHFFFAOYSA-N	138.170	0.616	0	40	ACAB	
Oc1nnc([C@H]2CCCNC2)o1	40823027	NTFXRFLZPDTOPZ-YFKPBYRVSA-N	169.184	0.242	0	40	ACAB	in-vitro
CNCC1CCN(C(=O)OC)CC1	63159690	OFNQLBCRQUYBJW-UHFFFAOYSA-N	186.255	0.684	0	40	ACAB	
COCCC[C@H](NC(C)=O)C(=O)O	69552779	FRZAFCAUDYBIEF-ZETCQYMHSA-N	189.211	0.002	0	40	ACAB	
Nc1cccc(Cn2ccnn2)c1	72226080	HUPWURLXXFQEKJ-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	
CN1CCC[C@H](Cn2cc(N)cn2)C1	72350733	ZHIVBAWKAMMQIV-VIFPVBQESA-N	194.282	0.807	0	40	ACAB	
N[C@H](c1ccc(F)cc1)c1nc[nH]n1	75871879	YMYLNNQRZVJSSV-MRVPVSSYSA-N	192.197	0.992	0	40	ACAB	
CC(C)NC(=O)c1ccncc1N	82298878	KXIUXXQHHIODIL-UHFFFAOYSA-N	179.223	0.802	0	40	ACAB	
COC(=O)c1ccc(CNC=O)cc1	83145731	DPWHZFAJUWDMGN-UHFFFAOYSA-N	193.202	0.719	0	40	ACAB	
COCc1cccc([C@H](N)CO)c1	83968767	HJXHPUKDNNSWHS-SNVBAGLBSA-N	181.235	0.825	0	40	ACAB	
COC[C@@H](O)C1(CN)CC(C)C1	85396565	GBMJEQVMIIHGJL-QJAFJHJLSA-N	173.256	0.369	0	40	ACAB	
COC(=O)c1cnccc1CN	95933598	CXWHIGAMXZYKTC-UHFFFAOYSA-N	166.180	0.327	0	40	ACAB	
COCCCN[C@H](C(N)=O)C(C)C	95944442	UKUDMELRNSRGHV-QMMMGPOBSA-N	188.271	0.122	0	40	ACAB	
O=C1C[C@@H](c2nc(C3CC3)no2)CN1	96530759	SKDIQMQGDJRXSC-ZCFIWIBFSA-N	193.206	0.551	0	40	ACAB	
Cc1ccc2c(c1)[C@@H](CN)C(=O)N2	103178263	BAIXLGOUQKRRMN-MRVPVSSYSA-N	176.219	0.989	0	40	ACAB	
CC(=O)Cn1cc(C)ccc1=N	103834782	BRCNTXFMWXQKPV-UHFFFAOYSA-N	164.208	0.865	0	40	ACAB	
OC[C@H]1[C@H]2COCC[C@@H]21	110748954	VBTCOFGVPGTNNA-QYNIQEEDSA-N	128.171	0.261	0	40	ACAB	
Nc1ncccc1N1CCNCC1	122788690	LTEBKKFVDRXZHW-UHFFFAOYSA-N	178.239	0.073	0	40	ACAB	
CCOC(=O)c1cc(CO)n(C)n1	144217070	MKOYATXEIIIEEK-UHFFFAOYSA-N	184.195	0.089	0	40	ACAB	
COCCN1CC[C@H](N)[C@H](F)C1	242701911	WRGAGXKXGAGBPZ-SFYZADRCSA-N	176.235	0.004	0	40	ACAB	
CCNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H]1C	245237857	ZVIRMKHGAISKOU-CSMHCCOUSA-N	198.266	0.283	0	40	ACAB	
CSc1ccc(C(=O)O)[n+](C)c1	335017	SGGZWURFLWEEPY-UHFFFAOYSA-O	184.240	0.931	0	40	ACAB	
CCOC(=O)CC(C)=N	1558972	MBWLFLMQDIFCEN-UHFFFAOYSA-N	129.159	0.979	0	40	ACAB	
NC(=O)[C@H](N)[C@@H](F)c1ccccc1	1589465	BSQAAMJFMNZUMZ-JGVFFNPUSA-N	182.198	0.510	0	40	ACAB	
COC(=O)/C=C\n1ccccc1=O	1720411	CSODALJKVKPDDQ-ALCCZGGFSA-N	179.175	0.492	0	40	ACAB	
CC1(C)[C@@H](N)C[C@H]1CC(=O)O	1747457	RMKJBBVOFCLYBL-WDSKDSINSA-N	157.213	0.835	0	40	ACAB	
NC(=O)NCC1CC1	2510260	IRQWLEOSDCDEHQ-UHFFFAOYSA-N	114.148	0.065	0	40	ACAB	in-vitro
CCC[C@@H](O)CCO	3620074	AVIYEYCFMVPYST-ZCFIWIBFSA-N	118.176	0.530	0	40	ACAB	in-vitro
Nc1nonc1C(=O)NC1CCCC1	7660580	BDJQWQGVXWHIAD-UHFFFAOYSA-N	196.210	0.324	0	40	ACAB	
O=c1oc2ccccc2nc1NO	8730042	KMOBWALLLLBKRU-UHFFFAOYSA-N	178.147	0.989	0	40	ACAB	
Nc1ccc2c(n1)OCO2	18532389	PIYSZGWWBODJBD-UHFFFAOYSA-N	138.126	0.393	0	40	ACAB	
O[C@@H]1CCc2[nH]ncc2C1	18560220	YVLDNKIONGZQBC-ZCFIWIBFSA-N	138.170	0.259	0	40	ACAB	in-vitro
Cc1nccc([C@H]2CNCCO2)n1	19686576	BMQBEDLWQGNCKQ-SECBINFHSA-N	179.223	0.446	0	40	ACAB	
OCCc1cc([C@@H]2CCNC2)no1	19686667	SFAODANWSYOKCJ-SSDOTTSWSA-N	182.223	0.286	0	40	ACAB	
C=C/C=C/CN	34119872	HSFHMJJDUVEWRQ-ONEGZZNKSA-N	83.134	0.687	0	40	ACAB	
COC1(OC)CC[C@@H]1O	34454797	AGUUATVSVNTRQD-YFKPBYRVSA-N	132.159	0.130	0	40	ACAB	
NCC1(N2CCCCC2)CCOCC1	36304819	BSOUHAMPERXQNR-UHFFFAOYSA-N	198.310	0.980	0	40	ACAB	in-vitro
CN1CCC(N2CC[C@@H](N)C2)CC1	37267488	CHCNNUCLNXTYFC-SECBINFHSA-N	183.299	0.114	0	40	ACAB	in-vitro
N[C@H](CO)c1ccco1	41166835	LRKBGEPUMHLXRV-RXMQYKEDSA-N	127.143	0.272	0	40	ACAB	
COC[C@H](C)OC[C@H](C)OC(C)=O	64527786	LAVARTIQQDZFNT-YUMQZZPRSA-N	190.239	0.990	0	40	ACAB	
CCCC(=O)N1C[C@H]2CCN[C@H]2C1	77453469	QLGOSHDWXCKGPW-BDAKNGLRSA-N	182.267	0.607	0	40	ACAB	
CNCc1nccnc1OC	79438451	MOBGIKHBUDITMH-UHFFFAOYSA-N	153.185	0.205	0	40	ACAB	
N[C@@]1(C(=O)O)COc2ccccc2C1	82891978	LUPYOBMQIAPLHC-SNVBAGLBSA-N	193.202	0.404	0	40	ACAB	in-vitro
C[C@H]1CNC[C@@]2(CCO[C@H](C)C2)O1	83471510	ZVKOJCDGGWSBNL-UTLUCORTSA-N	185.267	0.932	0	40	ACAB	in-vitro
O=C(C1CC1)N1CC2(CCNCC2)C1	96157153	AFSRVEFBJMMRSW-UHFFFAOYSA-N	194.278	0.608	0	40	ACAB	
O=C(O)c1cccc(=O)n1CC1CC1	98214106	QSHLSJXLGXSZKT-UHFFFAOYSA-N	193.202	0.957	0	40	ACAB	
CC[C@H]1C[C@H](C(N)=O)CCN1	215332279	FEQBRJPKPRATAZ-RQJHMYQMSA-N	156.229	0.250	0	40	ACAB	
C[C@@]12CCC(=O)[C@H](C1)C(=O)N2	225796386	OHLJRKVSDZPKAZ-YLWLKBPMSA-N	153.181	0.244	0	40	ACAB	
Cn1cc(N)c(=O)c(Cl)c1	242688016	VCTXAOIXTXUMCZ-UHFFFAOYSA-N	158.588	0.621	0	40	ACAB	
COCCN1CC[C@@H](N)[C@@H](F)C1	242701910	WRGAGXKXGAGBPZ-JGVFFNPUSA-N	176.235	0.004	0	40	ACAB	
N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257304151	SKGRFHGGSKVYFY-OPRDCNLKSA-N	184.283	0.323	0	40	ACAB	
CCOC[C@@H]1CNCc2cn(C)nc21	306130980	JTZBCZKARYAFJM-VIFPVBQESA-N	195.266	0.643	0	40	ACAB	
C[C@H]1CC[C@]12CNCCO2	307552817	DGAVQGREXXTVNM-YUMQZZPRSA-N	141.214	0.775	0	40	ACAB	
NC(=O)[C@H]1C[C@@H]1C1CCNCC1	307665132	AMKIVPMPOIOXOM-SFYZADRCSA-N	168.240	0.107	0	40	ACAB	
O=C(N[C@H]1CC[C@@H]1O)C1CCOCC1	585297989	NOFIMTBXPGEHNZ-IUCAKERBSA-N	199.250	0.053	0	40	ACAB	
CCOC(=O)CC(=O)c1ccn(C)n1	32365	ASHMSFPCQOVCJT-UHFFFAOYSA-N	196.206	0.556	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CC[C@@H](C(=O)O)S1	338470	VZKPHLAASBCFGX-IMJSIDKUSA-N	176.193	0.420	0	40	ACAB	
O[C@H]1CN(Cc2ccccc2)C[C@H]1O	1608362	QJRIUWQPJVPYSO-PHIMTYICSA-N	193.246	0.224	0	40	ACAB	in-vitro
CC(C)OP(=O)(O)O	1673625	QPPQHRDVPBTVEV-UHFFFAOYSA-N	140.075	0.504	0	40	ACAB	in-vivo
CC(C)=C(C(=O)O)C(=O)O	1678941	XEUONQRNFDMHGB-UHFFFAOYSA-N	144.126	0.492	0	40	ACAB	
CSNC(C)=O	1870004	GGQQANJFYSLXPI-UHFFFAOYSA-N	105.162	0.401	0	40	ACAB	
CC(C)C[C@](C)(O)C(N)=O	2045707	PLUVRVRSQPLESX-ZETCQYMHSA-N	145.202	0.269	0	40	ACAB	
CCC(=O)OC1CCNCC1	2583793	WKXUAPWRMDKVSA-UHFFFAOYSA-N	157.213	0.692	0	40	ACAB	
COc1ccc(CCNC(=N)N)cc1	4298898	SZYPFABZEFUQBZ-UHFFFAOYSA-N	193.250	0.721	0	40	ACAB	
CC(=O)[C@H]1CO[C@H](O)[C@H]1C	4995653	CLYSZQBIUYRLNX-QTSITTDLSA-N	144.170	0.176	0	40	ACAB	endogenous,in-man
Nc1nc(Cl)n[nH]1	5567036	CZYCHLFFXNRBGV-UHFFFAOYSA-N	118.527	0.040	0	40	ACAB	in-vitro
COC(=O)[C@H](N)CC(F)(F)F	16159319	WZKQAIWCKKIFHK-GSVOUGTGSA-N	171.118	0.439	0	40	ACAB	in-vitro
NCCCC(=O)Nc1nccs1	19483667	XQRZYXLKMWIOBV-UHFFFAOYSA-N	185.252	0.821	0	40	ACAB	
O=C([C@H]1CSCN1)N1CCCC1	19512870	MXFNWPPVROZZOY-SSDOTTSWSA-N	186.280	0.271	0	40	ACAB	in-vitro
CN(C)CCNc1ncccc1N	20278694	PQGRFOOHSZILMA-UHFFFAOYSA-N	180.255	0.637	0	40	ACAB	
Cc1nc(/C=C/C(=O)O)c[nH]1	33954689	CPSIAPNNZKIFKI-NSCUHMNNSA-N	152.153	0.816	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H]2CCC(=O)N12	34143702	GNNNBNCCYFYIKZ-RITPCOANSA-N	169.180	0.224	0	40	ACAB	
OCCCCCN1CCNCC1	34273714	JQOBQNAVHUEQPB-UHFFFAOYSA-N	172.272	0.054	0	40	ACAB	
CC(C)Cn1ccnc1CN	40543852	CRXNCIWFXSEVPU-UHFFFAOYSA-N	153.229	0.998	0	40	ACAB	in-vitro
C[C@@H]([C@@H](C)N)n1cncn1	41053905	YYLBLMYFEQNWIL-RITPCOANSA-N	140.190	0.186	0	40	ACAB	in-vitro
CN(C)c1nccc(CN)n1	54791123	XOJJJWYQJNYAKD-UHFFFAOYSA-N	152.201	0.001	0	40	ACAB	in-vitro
NC(=O)c1cc(N)c2ncccc2c1	58041587	CALAXOYLLWFPLZ-UHFFFAOYSA-N	187.202	0.916	0	40	ACAB	in-vitro
CCc1ncc(C(=O)O)o1	58517530	HHQMHPHKZAACBP-UHFFFAOYSA-N	141.126	0.935	0	40	ACAB	
Nc1nc2[nH]c(=O)ccc2s1	71255674	NRYBRTXDDWMMKX-UHFFFAOYSA-N	167.193	0.567	0	40	ACAB	
Nc1ccc(C=O)cc1O	71610895	UFXJZUOIUBJPLK-UHFFFAOYSA-N	137.138	0.787	0	40	ACAB	
CC(C)n1sc(N)nc1=O	72226361	BFLIGXVTJIKIEV-UHFFFAOYSA-N	159.214	0.468	0	40	ACAB	
CSc1cc(N)[nH]n1	77028644	NPBDQUSJACEGDI-UHFFFAOYSA-N	129.188	0.714	0	40	ACAB	
NCc1cn(-c2cccs2)nn1	83964228	BVGFTSPGQYBLNC-UHFFFAOYSA-N	180.236	0.788	0	40	ACAB	
CO[C@@H]1CC[C@@H]2OCCN[C@@H]2C1	88611501	HQIXYPVUXMMMRA-HLTSFMKQSA-N	171.240	0.542	0	40	ACAB	in-vitro
FCc1cn[nH]c1	95634821	QYHXVUUNXIXBDD-UHFFFAOYSA-N	100.096	0.879	0	40	ACAB	
CS(=O)(=O)c1nccnc1Cl	95775857	BYGSIHRYHMJTCC-UHFFFAOYSA-N	192.627	0.534	0	40	ACAB	
CC1(C)CCNC(N)=N1	95923673	ODSDDJBCMPKADT-UHFFFAOYSA-N	127.191	0.073	0	40	ACAB	
C[C@@](O)(C(N)=O)C1CCCCC1	96171629	FBAKYQNQKAOYCM-VIFPVBQESA-N	171.240	0.803	0	40	ACAB	
O=C(O)c1cccc([S@@](=O)O)c1	96332235	UZEGQEQFRRYLRK-UHFFFAOYSA-N	186.188	0.965	0	40	ACAB	
CCO[C@H]1CCCC[C@H]1NN	104569028	MXEJWNLUJQMCNU-SFYZADRCSA-N	158.245	0.797	0	40	ACAB	
C=CC(=O)OCCNCC	104609848	BDKSYBXVYUGXIG-UHFFFAOYSA-N	143.186	0.325	0	40	ACAB	
CN1CC[C@]12CCCNC2	104679813	VIBRAJGBBSHHEB-QMMMGPOBSA-N	140.230	0.444	0	40	ACAB	
O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1O	169795854	HNMVZUWXQLASRL-AXMZGBSTSA-N	128.171	0.138	0	40	ACAB	
NCCCCN1CCC(=O)C1	199544722	LYBQZMCMRKJIEN-UHFFFAOYSA-N	156.229	0.000	0	40	ACAB	
CC(=O)[C@@H]1C[C@H](F)CN1C	200357948	UUEPTSRPKLYKNS-BQBZGAKWSA-N	145.177	0.618	0	40	ACAB	
Clc1cnn(CC2CNC2)c1	214016705	NXPFGPDUVZGUFU-UHFFFAOYSA-N	171.631	0.756	0	40	ACAB	
Cc1c(C(=O)O)c[nH]c(=N)c1C(=O)O	1857786946	QLAGUGGSMCKQGX-UHFFFAOYSA-N	196.162	0.199	0	40	ACAB	
Cc1nccnc1OC[C@H]1CCO1	1889071894	IXSWNWBJWOFUQQ-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	136550	LNNRRNLGMOUZCT-RITPCOANSA-N	171.196	0.363	0	40	ACAB	
O=c1[nH]cc(-c2cccs2)c(=O)[nH]1	334455	OHBAGBGPGLLGCP-UHFFFAOYSA-N	194.215	0.792	0	40	ACAB	
CNC(=O)c1ccccc1C(=O)NC	409946	OAJRKNFPHGSOSX-UHFFFAOYSA-N	192.218	0.406	0	40	ACAB	
CCN(CC)C(=O)[C@H](C)OC(C)=O	2041784	DQFWBYLPCJECDU-ZETCQYMHSA-N	187.239	0.806	0	40	ACAB	
C[C@@H](N)c1nccn1C	11848549	ADIMIJGUVBPQPB-RXMQYKEDSA-N	125.175	0.440	0	40	ACAB	in-vitro
NCc1ncccc1CO	14984852	VHJRBWKKDIFLHQ-UHFFFAOYSA-N	138.170	0.033	0	40	ACAB	
COC(C)(C)[C@@H]1CCCN1N	19169075	IPFWMHRLLPDMCC-ZETCQYMHSA-N	158.245	0.750	0	40	ACAB	
C[C@@H](OCC1CC1)C(=O)O	19870466	MNKVYIQMSMWXSN-RXMQYKEDSA-N	144.170	0.886	0	40	ACAB	in-vitro
Nc1[nH]ncc1C(=O)c1ccccn1	34343978	DFXNAJDPHAGQPI-UHFFFAOYSA-N	188.190	0.618	0	40	ACAB	
C[C@H]1CN1C(=O)N(C)C	34598898	VGGNVBNNVSIGKG-NTFOPCPOSA-N	128.175	0.372	0	40	ACAB	
CSC1=N[C@@H](C)CN1	38892400	VQFMGZKAYGRUSU-BYPYZUCNSA-N	130.216	0.697	0	40	ACAB	
CN(C)c1ncncc1N	39053606	YOIVMQAJLCWUEC-UHFFFAOYSA-N	138.174	0.125	0	40	ACAB	in-vitro
c1cc(NCC2CCNCC2)ncn1	44509308	QHFFAJKYMGQYJV-UHFFFAOYSA-N	192.266	0.888	0	40	ACAB	
O[C@H]1CCN(CC(F)F)C1	61709080	GLSFKVZLDBCSSQ-YFKPBYRVSA-N	151.156	0.318	0	40	ACAB	in-vitro
CNc1nc(C)cc(C(=O)O)n1	62701894	QOSQKVPPODILND-UHFFFAOYSA-N	167.168	0.525	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@@H](OC(F)(F)F)CN1	71792890	KNQAAVYPDKAZPC-DMTCNVIQSA-N	199.128	0.338	0	40	ACAB	
CS(=O)(=O)Cc1ccccc1CN	72292124	IHDICKBHPLOLJL-UHFFFAOYSA-N	199.275	0.690	0	40	ACAB	
COCCOCC(C)(C)N	80801075	XKPMAQCZPUPZSX-UHFFFAOYSA-N	147.218	0.387	0	40	ACAB	
Cc1nnc(NC(=O)[C@H](C)N)s1	82255751	SBXUVFQTIIOBTM-VKHMYHEASA-N	186.240	0.132	0	40	ACAB	
O=C(O)Cc1cc2ccccn2n1	82398896	QPSLGXZIFPDADL-UHFFFAOYSA-N	176.175	0.961	0	40	ACAB	
c1nnc([C@@H]2CCCN2)s1	83268764	VUKRYBZSEXJSLP-YFKPBYRVSA-N	155.226	0.963	0	40	ACAB	
N[C@@H]1CCCN(CCF)C1	87776573	RZCRIYWIMDHDKZ-SSDOTTSWSA-N	146.209	0.379	0	40	ACAB	in-vitro
CSc1nc(=O)[nH]c2[nH]ncc12	89222310	KCPACWMYSQDQHA-UHFFFAOYSA-N	182.208	0.368	0	40	ACAB	
O=C1CCCn2cnnc21	96509910	SIUXDNBRQVBOML-UHFFFAOYSA-N	137.142	0.255	0	40	ACAB	
C[C@H](CCNN)C(=O)OC(C)(C)C	96662579	JMDGRTCHBQSTTP-SSDOTTSWSA-N	188.271	0.818	0	40	ACAB	
O=c1ccc2no[nH]c-2c1	100490904	QMHJZLOMWMXJQK-UHFFFAOYSA-N	136.110	0.468	0	40	ACAB	in-vitro
Nc1ccc(C2NC=CN2)cc1	104065921	CWVGQOVBAQSZLP-UHFFFAOYSA-N	161.208	0.931	0	40	ACAB	
COCCCc1cc(O)nc(O)n1	142658806	SMLRPLIVALWPEQ-UHFFFAOYSA-N	184.195	0.467	0	40	ACAB	
C[C@H](O)[C@@H]1CCCCO1	162113511	JSTOTKFHZZYCBV-BQBZGAKWSA-N	130.187	0.936	0	40	ACAB	
COC(=O)[C@]1(C)CC[C@@H](O)C1	202046499	XVJANIDHZGJFDQ-HTRCEHHLSA-N	158.197	0.711	0	40	ACAB	
O=C1NCCC[C@H]1Oc1ncccn1	209202782	PTVMJTXNVGLDHJ-SSDOTTSWSA-N	193.206	0.134	0	40	ACAB	
C1NC[C@@H]2[C@H]1C[C@@H]1CCN21	238855944	UHXHEZZUORBPBE-BIIVOSGPSA-N	138.214	0.052	0	40	ACAB	
NC(=O)c1cnc([C@H]2CCCN2)s1	2037644222	XVMQIMSCLZFUCG-RXMQYKEDSA-N	197.263	0.667	0	40	ACAB	
OCc1ncn([C@H]2CCCCO2)n1	2134791444	UZBLJCNOAAQHRS-MRVPVSSYSA-N	183.211	0.470	0	40	ACAB	
COC(=O)[C@H]1C[C@]1(C)C(=O)OC	160364	NDRULFBEMISCLM-XRGYYRRGSA-N	172.180	0.359	0	40	ACAB	
Nc1cc(=O)[nH]c(-c2ccncc2)n1	402087	JMDXPMYETBVHIN-UHFFFAOYSA-N	188.190	0.414	0	40	ACAB	
COC(=O)[C@H](C)NC(=O)C(C)C	2683866	XZTNKGUGYNGYML-LURJTMIESA-N	173.212	0.320	0	40	ACAB	
C[C@H]1OC2(CCN(C)CC2)CC1=O	3801948	OODDNJQTVFMGCF-MRVPVSSYSA-N	183.251	0.829	0	40	ACAB	in-vivo
COc1cc(C(=O)O)nc(Cl)n1	4558363	UIUZAPSUOBAVAS-UHFFFAOYSA-N	188.570	0.837	0	40	ACAB	
CC(C)(C)C(=O)NC1CCNCC1	4910456	KQQRSEOEXIQMQE-UHFFFAOYSA-N	184.283	0.901	0	40	ACAB	
CN(C)CCCC[C@@H](N)C(=O)O	6451586	XXEWFEBMSGLYBY-SSDOTTSWSA-N	174.244	0.130	0	40	ACAB	endogenous,in-man
NCCCOCC(F)(F)F	6854838	OPJGZAWRXBEOMB-UHFFFAOYSA-N	157.135	0.914	0	40	ACAB	in-vitro
CC(C)(C)N1CC[C@@H]1CN	19366557	FPTNQKRYZXLXLB-SSDOTTSWSA-N	142.246	0.818	0	40	ACAB	
CC(C)C1=NN(C)C(=O)C1	26515338	WPQPFSSBBYCLEA-UHFFFAOYSA-N	140.186	0.861	0	40	ACAB	in-vitro
CCCNC(=O)NC1CC1	36178815	NUCUGFMAOCBNBT-UHFFFAOYSA-N	142.202	0.858	0	40	ACAB	
N[C@]1(CO)CCOc2ccccc21	38124422	ZOIFHRNZUASICF-JTQLQIEISA-N	179.219	0.615	0	40	ACAB	in-vitro
Cc1cnc(C(=O)O)c(O)c1	39057615	HBRBGVUFTBZDOM-UHFFFAOYSA-N	153.137	0.794	0	40	ACAB	in-vitro
C[C@]1(C(=O)O)CC[C@]1(C)C(=O)O	39641719	UAVBJCGFDYWJAG-HTQZYQBOSA-N	172.180	0.962	0	40	ACAB	
CC(C)(CN)CF	39645174	LFENAMANOFPPRE-UHFFFAOYSA-N	105.156	0.941	0	40	ACAB	
C[C@H]1CN(C)C[C@@H](C)O1	41363260	APOJIILNJVLCQE-KNVOCYPGSA-N	129.203	0.725	0	40	ACAB	in-vitro
NCCOCCOCC(F)(F)F	51864634	NLUCOGVOPCTWCI-UHFFFAOYSA-N	187.161	0.541	0	40	ACAB	
NCCSCCCSCCN	68604849	YMJYFOZQLPXVMS-UHFFFAOYSA-N	194.369	0.760	0	40	ACAB	
OCc1ccn(CC(F)F)n1	72209450	FPMDCKWPDBCCJL-UHFFFAOYSA-N	162.139	0.641	0	40	ACAB	in-vitro
CC(C)[C@@H](N)c1cc(=O)[nH]cn1	74336241	LHBDGPMPQZAVMU-MRVPVSSYSA-N	167.212	0.426	0	40	ACAB	
C[C@H]1C[C@@](C)(N)CCO1	76572324	BQTOQUPSHAAGQU-BQBZGAKWSA-N	129.203	0.903	0	40	ACAB	
CCCNC(=O)[C@H]1CCCN(C)C1	82298519	SPTPLNFXDUQIID-VIFPVBQESA-N	184.283	0.854	0	40	ACAB	
O=C(O)[C@@H]1CCCOCC1	82409227	LUTVJDHKNWWRKO-ZCFIWIBFSA-N	144.170	0.888	0	40	ACAB	in-vitro
C[C@@H](C(=O)O)C1COC1	82836642	OGADCXMJDSUABP-SCSAIBSYSA-N	130.143	0.354	0	40	ACAB	
CCN(CC)N1CCNCC1	88242905	NTDSELFWOJQVRO-UHFFFAOYSA-N	157.261	0.148	0	40	ACAB	
COC(=O)c1nc(C)n2ccncc12	89195487	PVEPGSLPNGZXIR-UHFFFAOYSA-N	191.190	0.824	0	40	ACAB	
CN[C@@H]1CNCC[C@@H]1C	95627685	MGQFIZCZIYDUSZ-NKWVEPMBSA-N	128.219	0.204	0	40	ACAB	
NC(=O)c1coc(Cl)n1	95644138	WZUJLANUVXHIOP-UHFFFAOYSA-N	146.533	0.427	0	40	ACAB	
CCNc1nn(CC)cc1N	95836726	IDHVMSPZBYFWLQ-UHFFFAOYSA-N	154.217	0.917	0	40	ACAB	
Cc1cc(O[C@H]2CCNC2)cc(=O)o1	96034695	XAFJHSWQWUXNRB-QMMMGPOBSA-N	195.218	0.689	0	40	ACAB	
CCc1noc([C@@H]2CNC(=O)C2)n1	96530752	PRJANOYSCMDMES-YFKPBYRVSA-N	181.195	0.236	0	40	ACAB	
N[C@H]1[C@H]2CCC[C@@H]12	104642765	JJGAHPCJQQSLTL-FPFOFBBKSA-N	97.161	0.744	0	40	ACAB	
Oc1c2c(nn1CC1CC1)CNCC2	110751850	KCUQRZFJZBVOFM-UHFFFAOYSA-N	193.250	0.644	0	40	ACAB	
NC(=O)[C@H]1CN[C@H](c2ccccc2)C1	213484602	LKPCOATVTXTJGN-ZJUUUORDSA-N	190.246	0.823	0	40	ACAB	
Cc1ncccc1[C@H]1CNC(=O)C1	217519049	RBDJUTADHPDOMQ-MRVPVSSYSA-N	176.219	0.994	0	40	ACAB	
COc1cccnc1C1CNC1	238379980	SUKLRPQLTWNGNK-UHFFFAOYSA-N	164.208	0.777	0	40	ACAB	
CON(C)C(=O)[C@@H]1C[C@@H](C)CO1	256050151	CXYZOIUKEBKMGV-RQJHMYQMSA-N	173.212	0.431	0	40	ACAB	
CON(C)C(=O)[C@H]1CCOC1(C)C	256051737	KJSPKPBGUQZBKN-SSDOTTSWSA-N	187.239	0.821	0	40	ACAB	
CNC[C@@H]1CC[C@H]1F	257829323	IVXPVOQQNHJVSP-NTSWFWBYSA-N	117.167	0.954	0	40	ACAB	
C[C@@H]1CC[C@@]12CNCCO2	307552812	DGAVQGREXXTVNM-HTQZYQBOSA-N	141.214	0.775	0	40	ACAB	
CN1CN(CCC2(O)CCC2)CC1=O	334548326	PYQPKCGRIWLZGI-UHFFFAOYSA-N	198.266	0.023	0	40	ACAB	
Cn1ccnc(OCC2CC2)c1=O	585652151	LKFPRNWUEKQGEO-UHFFFAOYSA-N	180.207	0.569	0	40	ACAB	
Cn1cnnc1COC1CCC1	716876440	ZVRLFVJELOFXTJ-UHFFFAOYSA-N	167.212	0.884	0	40	ACAB	
C[C@@H]1COC2(CNC2)C1	953005556	NVIVNYNICWZMAA-LURJTMIESA-N	127.187	0.385	0	40	ACAB	
CC(=O)NC(C)(C)COC(C)=O	1695292	RRVVCAFZXTVOEE-UHFFFAOYSA-N	173.212	0.464	0	40	ACAB	
CC[C@H]1CNC(=O)C[C@@H]1CC(=O)OC	5809767	NEELWIRTFMLGCA-JGVFFNPUSA-N	199.250	0.712	0	40	ACAB	
C[C@H](O)CCC(=O)O	6020467	FMHKPLXYWVCLME-BYPYZUCNSA-N	118.132	0.232	0	40	ACAB	in-vivo
Cn1cnnc1[C@@H]1CCCN1	19686296	XDUNSNMMXUKPIN-LURJTMIESA-N	152.201	0.240	0	40	ACAB	in-vitro
C[C@H]1CNC[C@H](C)N1CCCN(C)C	19801238	ZXWHJATWPYMCGO-QWRGUYRKSA-N	199.342	0.620	0	40	ACAB	
CC(C)c1nonc1N	20370979	SSGXKESODXWYDH-UHFFFAOYSA-N	127.147	0.775	0	40	ACAB	in-vitro
CNC[C@@H](O)c1ccccn1	32005693	USOSIWSZNNWAQV-MRVPVSSYSA-N	152.197	0.334	0	40	ACAB	
COc1cc(CC(=O)CO)ccc1O	32176208	CSQGINGXEBQJPA-UHFFFAOYSA-N	196.202	0.505	0	40	ACAB	
CNC(=N)C(F)(F)F	34439065	OHMQLLYCGOKUSV-UHFFFAOYSA-N	126.081	0.745	0	40	ACAB	in-vitro
O=C1NC(=O)[C@H]2C3CCC(CC3)[C@H]12	34593189	GZCMBOIXKWSTSJ-GHNGIAPOSA-N	179.219	0.695	0	40	ACAB	
CNc1ccc(N)c(OC)n1	37066738	IIVMVUMPCFMVFJ-UHFFFAOYSA-N	153.185	0.714	0	40	ACAB	
Cn1cc(C(=O)O)c(C(=O)O)c1	39348944	RHWLNSGYGAWNLU-UHFFFAOYSA-N	169.136	0.422	0	40	ACAB	
CC(=O)N1CC[C@H](C)[C@H]1C(=O)O	57347652	LELIJYFLPHKABC-FSPLSTOPSA-N	171.196	0.328	0	40	ACAB	
Cc1nc([C@H](N)[C@@H](C)O)cs1	74309945	VTSLCFNGVMRGIP-CLZZGJSISA-N	172.253	0.832	0	40	ACAB	
COC(=O)[C@@H]1CCC[C@@H](C)N1	75543078	WGKRYIOBFNLMBX-RQJHMYQMSA-N	157.213	0.690	0	40	ACAB	
Cc1noc([C@H]2COCCN2)n1	82854324	ZQCVSRJLUDYXHJ-ZCFIWIBFSA-N	169.184	0.039	0	40	ACAB	in-vitro
c1cc(C[C@H]2CNCCO2)ccn1	83963959	CHZMFVJBVUYAPZ-JTQLQIEISA-N	178.235	0.613	0	40	ACAB	
CC1(C)NCCC[C@@H]1O	84237455	PWZKQGVBJJCKDU-LURJTMIESA-N	129.203	0.509	0	40	ACAB	
CCS(=O)(=O)[C@@H](C)[C@H](O)C1CC1	96519448	ANRNLUNDBGAYRP-XPUUQOCRSA-N	192.280	0.581	0	40	ACAB	
Cc1nn(C)cc1CN(C)C[C@H](C)N	96523909	KVQTWQSJFLUZRV-QMMMGPOBSA-N	196.298	0.508	0	40	ACAB	
CC(C)=C(O)[C@H](O)CO	100112167	VTDOEFXTVHCAAM-RXMQYKEDSA-N	132.159	0.192	0	40	ACAB	
CC1=CCNC(=O)O1	225797825	XDQOYFVXFWPWGT-UHFFFAOYSA-N	113.116	0.630	0	40	ACAB	
CC(=O)N1CCC(n2nccn2)CC1	238831871	GCIMCUBGBRTMSU-UHFFFAOYSA-N	194.238	0.462	0	40	ACAB	
CC(C)OCc1cc(N)n(C)n1	257916480	MUQCKNMHCIDADI-UHFFFAOYSA-N	169.228	0.927	0	40	ACAB	
O=C(CO)OCC(F)(F)C(F)F	308071972	CADWOYAQSZVWMB-UHFFFAOYSA-N	190.092	0.422	0	40	ACAB	
O=C(c1cn[nH]c1)N1CCC[C@@H]1CF	334473601	JOTSNMABWMIDNI-MRVPVSSYSA-N	197.213	0.984	0	40	ACAB	
O=C(O)C1=C2C[C@@H](C1)OC2=O	1560406589	CDJFARMACGSOMS-GSVOUGTGSA-N	154.121	0.087	0	40	ACAB	
FC(F)SC1CNC1	1857781696	UOEHTOLLPTWBFV-UHFFFAOYSA-N	139.170	0.914	0	40	ACAB	
CCNC(=O)Nn1c(C)nnc1C	508258	IXDNJYUQEOXDQJ-UHFFFAOYSA-N	183.215	0.168	0	40	ACAB	
COC1OCCCO1	1590518	HBXGNXZEVLXHSB-UHFFFAOYSA-N	118.132	0.353	0	40	ACAB	
CNc1ncnc2[nH]c(OC)nc12	1622174	XCCNAUYTYFWPIJ-UHFFFAOYSA-N	179.183	0.403	0	40	ACAB	
C[C@@H]1C[C@@H](C)[C@H](O)C[C@@H]1O	5275425	WGXSWJYIAWIGBQ-XUTVFYLZSA-N	144.214	0.774	0	40	ACAB	
O=S1(=O)NN=Cc2ccccc21	5948374	UOCUSOBVEHOMMB-UHFFFAOYSA-N	182.204	0.312	0	40	ACAB	in-vitro
CN(C)C(=O)CC(C)(C)CC(=O)O	9851518	WSBHFIYVFNKXDK-UHFFFAOYSA-N	187.239	0.966	0	40	ACAB	
CCN(CC)[C@H](C)CN	19735766	JNFLSJUGIONDMJ-SSDOTTSWSA-N	130.235	0.675	0	40	ACAB	in-vitro
O=C(O)[C@H]1CC(c2ccco2)=NO1	20594050	YIIRAFSXBQUNHB-SSDOTTSWSA-N	181.147	0.857	0	40	ACAB	
O=NN1CCCCC[C@H]1C(=O)O	31670220	LORAZKFJUAJFNJ-LURJTMIESA-N	172.184	0.997	0	40	ACAB	
NC[C@@H]1CCC[C@@H]1O	32182286	VORALDSQPSWPRK-WDSKDSINSA-N	115.176	0.106	0	40	ACAB	in-vitro
Clc1ccn2ncnc2n1	38343236	MSGJNOUXBKOZPT-UHFFFAOYSA-N	154.560	0.778	0	40	ACAB	
CC(=O)N1CCC(C)(C(=O)O)CC1	39126357	MPKUPQDAEPKIHZ-UHFFFAOYSA-N	185.223	0.720	0	40	ACAB	
COC(=O)Cc1cocn1	40546542	CIZBWJVDQHVJSS-UHFFFAOYSA-N	141.126	0.390	0	40	ACAB	
C[C@H](CC(=O)O)CN(C)C	43502606	QBJFAOYOWNNRMP-ZCFIWIBFSA-N	145.202	0.659	0	40	ACAB	
CC(C)(C)N1CC[C@H](N)C1=O	49647137	FDAXMCBBSSNYSW-LURJTMIESA-N	156.229	0.345	0	40	ACAB	
O=C(O)Cn1cc(F)ccc1=O	57832997	VIAPOXZJWKDADI-UHFFFAOYSA-N	171.127	0.072	0	40	ACAB	
CC1=NN(C(N)=S)[C@](C)(O)C1	59392941	QUYSUESSJDEPEA-ZCFIWIBFSA-N	173.241	0.020	0	40	ACAB	
CCNC(=N)COC	62994608	ZSFSUYPFGJHAFQ-UHFFFAOYSA-N	116.164	0.220	0	40	ACAB	
CCN(CC)C(=O)NC1CCNCC1	67800576	QBKHBVCLYIPQKC-UHFFFAOYSA-N	199.298	0.790	0	40	ACAB	
CN[C@H](C)C(OC)OC	70621845	LZSYQBQWCKOQJL-RXMQYKEDSA-N	133.191	0.213	0	40	ACAB	
NC[C@@H]1CC[C@H](C(F)(F)F)N1	71372628	ZZYQFRTWAYDKCV-CRCLSJGQSA-N	168.162	0.628	0	40	ACAB	
COC(=O)c1cc(N)c(C)c(N)c1	72207489	FAIUQQCVIWGFGU-UHFFFAOYSA-N	180.207	0.946	0	40	ACAB	
CN1CCN(C[C@H]2CCN(C)C2)CC1	72233292	LLHUGXARJKYRNW-NSHDSACASA-N	197.326	0.186	0	40	ACAB	
C1CN=C2NCC[C@H]2C1	72266140	UOBZRLPWOGECLN-ZCFIWIBFSA-N	124.187	0.788	0	40	ACAB	
CN1CCC(c2nncn2C)CC1	72381213	VWMHSNOGOWULJB-UHFFFAOYSA-N	180.255	0.624	0	40	ACAB	
O=C(O)[C@H]1CCN[C@H]1C(F)(F)F	75422031	ZNSRLKAYJUJFGW-IUYQGCFVSA-N	183.129	0.611	0	40	ACAB	
O=C1C[C@H](C(F)(F)F)[C@@H](C(=O)O)N1	76637115	QNSRKTDHKSZVOJ-OKKQSCSOSA-N	197.112	0.138	0	40	ACAB	in-vitro
Cc1nc[nH]c1/C=C\C(=O)O	83307368	XTMSURALGGKSHL-IHWYPQMZSA-N	152.153	0.816	0	40	ACAB	
C1C[C@@H]2CNC[C@@H]2CO1	84325123	DQEFFFJNBUDCCH-RNFRBKRXSA-N	127.187	0.242	0	40	ACAB	
NS(=O)(=O)CCCC(F)(F)F	88613629	ZIAVJFAEJPKNJB-UHFFFAOYSA-N	191.174	0.617	0	40	ACAB	in-vitro
C[C@@H]1NCCN(C)[C@H]1C	88613846	GWTSFWMDTLOQTC-BQBZGAKWSA-N	128.219	0.298	0	40	ACAB	in-vitro
CC1(CC(=O)O)CCNCC1	95635141	KZMUVGOEULZHPF-UHFFFAOYSA-N	157.213	0.851	0	40	ACAB	in-vitro
N[C@@H]1C[C@@H]2OCCC[C@H]21	95942541	VYQRMUFYXHFYSF-XVMARJQXSA-N	127.187	0.513	0	40	ACAB	in-vitro
CCN(CC)C[C@@H]1C[C@H]1CN	96509439	YZJZGGFKTLZDEL-IUCAKERBSA-N	156.273	0.923	0	40	ACAB	
C1C[C@H]2CNO[C@@H]2C1	96526785	OZYYDDJMGFFTGA-NTSWFWBYSA-N	113.160	0.690	0	40	ACAB	
Cn1cncc1[C@H]1CCCNC1	96862951	PBRUBQUSRYGJFR-QMMMGPOBSA-N	165.240	0.887	0	40	ACAB	
CCOC(=O)[C@H](O)c1ncccc1C	98209780	NLEDUTNHGYEROE-SECBINFHSA-N	195.218	0.987	0	40	ACAB	in-vitro
NC(=O)C1=CNCC[C@@H]1C(F)(F)F	100042031	RHDMRIZGZOMHBQ-YFKPBYRVSA-N	194.156	0.527	0	40	ACAB	
COC(=O)[C@H]1CC[C@H]2O[C@@H]2C1	100055313	QCGKUFZYSPBMAY-RRKCRQDMSA-N	156.181	0.727	0	40	ACAB	
COC1C[C@@H]2CC[C@@H](C1)N2	100151958	GPCOICWXCKOIEM-BQBZGAKWSA-N	141.214	0.916	0	40	ACAB	
OC1(C(F)(F)F)[C@H]2CNC[C@H]1C2	100454012	KCXJTFQFEKXYHG-RFZPGFLSSA-N	181.157	0.519	0	40	ACAB	
COC(=O)[C@H]1[C@H](C)[C@H]1C(=O)OC	100664185	RXDPFIPAMAIMFJ-STNDOWJSSA-N	172.180	0.215	0	40	ACAB	
COCC(=O)N1[C@@H]2CC[C@@H]1COC2	101466705	OVKCCHOGWOQQBD-HTQZYQBOSA-N	185.223	0.023	0	40	ACAB	
NCC12CCN(CC1)C2	104646367	FHOLJYLJISTCOR-UHFFFAOYSA-N	126.203	0.041	0	40	ACAB	
C[C@@H](O)[C@H](O)Cc1ccc(O)cc1	113141789	IVLIIEDCXYKJLC-GMSGAONNSA-N	182.219	0.676	0	40	ACAB	biogenic,in-vitro
CCOC(=O)c1cnc(C)nc1C=O	196576503	AUVLMBSNQJHEOP-UHFFFAOYSA-N	194.190	0.774	0	40	ACAB	
Cc1cc([C@@H]2CNC(=O)C2)ncc1N	199780949	SDTBLDTYYSYPKF-ZETCQYMHSA-N	191.234	0.576	0	40	ACAB	
O=C1COCC[C@@]12CCCO2	252492754	MVCAMUSSACGJOA-QMMMGPOBSA-N	156.181	0.525	0	40	ACAB	
Cc1cc(C(=O)N[C@@H]2CC[C@H]2O)no1	335505536	URBCXGHAUJDMDR-HTRCEHHLSA-N	196.206	0.236	0	40	ACAB	
O=c1c2ccnn2ccn1CC1CC1	1888860017	OYIGHFVSBXVJLJ-UHFFFAOYSA-N	189.218	0.906	0	40	ACAB	
CCOC(=O)C1=C(C)NC(=O)NC1	101724	DIDVRNLWJBGGQJ-UHFFFAOYSA-N	184.195	0.136	0	40	ACAB	
O=c1[nH]c2cnc(Cl)nc2[nH]1	1691607	XIGKXHDSMKIXJG-UHFFFAOYSA-N	170.559	0.300	0	40	ACAB	
C[C@H](N)C[C@H](C)N	1720436	JGQDLMSXMOGEMC-WHFBIAKZSA-N	102.181	0.071	0	40	ACAB	
C[C@]12OCC[C@@H]1CC(=O)O2	1721539	VXZDWZVYCGMRHB-IYSWYEEDSA-N	142.154	0.686	0	40	ACAB	
CO[C@H]1CCCC[C@@H]1[C@H](N)C(=O)O	5464002	IEXKLDGSEOHRLK-FXQIFTODSA-N	187.239	0.604	0	40	ACAB	
NC(=O)c1cc(C2(O)CCCC2)on1	12428340	QXHWPKUKZLPMCR-UHFFFAOYSA-N	196.206	0.535	0	40	ACAB	
C[C@H]1Cn2nccc2CN1	18554874	PJJXRZRLBMRDMP-LURJTMIESA-N	137.186	0.375	0	40	ACAB	
CCCC(=O)NC[C@H]1CCCNC1	19276705	UMHKNAGCZCXRJD-VIFPVBQESA-N	184.283	0.902	0	40	ACAB	in-vitro
Cc1nc(CSCC(=O)O)no1	20253564	IJSJYNJJRJDZNN-UHFFFAOYSA-N	188.208	0.696	0	40	ACAB	in-vitro
NNCc1nccn1C(F)F	20285765	BGSVRLMAKZBQIM-UHFFFAOYSA-N	162.143	0.242	0	40	ACAB	
O=NN1CSC[C@H]1C(=O)O	31351564	LGLMHMRNPVACGS-VKHMYHEASA-N	162.170	0.127	0	40	ACAB	endogenous,in-man
O=C1CC=CCN1	34582193	GCRNUVFNHLFBRI-UHFFFAOYSA-N	97.117	0.063	0	40	ACAB	
CCC(=O)[C@H]1CCCN1	34743466	VZOCHZFQIYOLNB-ZCFIWIBFSA-N	127.187	0.718	0	40	ACAB	
OCc1cn(-c2ccccn2)nn1	36624746	HAGUVTMLFJHPMF-UHFFFAOYSA-N	176.179	0.155	0	40	ACAB	
NC[C@H]1CC[C@H](C(F)(F)F)NC1	36855399	VQZZQUIDFNQMKB-PHDIDXHHSA-N	182.189	0.876	0	40	ACAB	
C[C@@](N)(CCF)C(=O)O	38915873	NJGXDLBWRBRMJD-RXMQYKEDSA-N	135.138	0.148	0	40	ACAB	
COC(=O)[C@@H]1N[C@H]2CC[C@@H]1C2	39115620	HPVCCAYXVXMOOP-DSYKOEDSSA-N	155.197	0.300	0	40	ACAB	
COC[C@@H](C)F	39270107	IINJUNCYXOVPGN-SCSAIBSYSA-N	92.113	0.991	0	40	ACAB	
CC(C)c1n[nH]c(CO)n1	41057119	SMJQJQVBOZZHAI-UHFFFAOYSA-N	141.174	0.420	0	40	ACAB	in-vitro
NCCCc1nnc2n1CCCC2	47845037	MDODJVLFBCETIB-UHFFFAOYSA-N	180.255	0.506	0	40	ACAB	in-vitro
c1cnnc(N[C@H]2CCNC2)c1	52831603	QKFGSWLKXQZSRJ-ZETCQYMHSA-N	164.212	0.250	0	40	ACAB	
O=C(O)[C@@H]1CNCC12CCCC2	68949691	DMFMLGZCITVPRB-ZETCQYMHSA-N	169.224	0.851	0	40	ACAB	
C[C@@H](c1cnccn1)N(C)CCN	70026301	SAYZQEBFCXJWOD-QMMMGPOBSA-N	180.255	0.428	0	40	ACAB	
CN[C@@H]1CCCC[C@@H]1N(C)C(C)=O	79438072	KNQBLHVHXBCSEM-ZJUUUORDSA-N	184.283	0.995	0	40	ACAB	
CC(C)NCC(=O)c1cnccn1	79438476	IRZHCDYFQTWGNN-UHFFFAOYSA-N	179.223	0.657	0	40	ACAB	
CN(CCN)C[C@@H]1CCCOC1	82544168	CRADUACUUSULKX-VIFPVBQESA-N	172.272	0.304	0	40	ACAB	
CCc1nnsc1CN	82631645	HZBNUPPTRCWJAF-UHFFFAOYSA-N	143.215	0.559	0	40	ACAB	
O=C(NCCO)N1CCCCCC1	88255682	KLBUNYBRUYOETR-UHFFFAOYSA-N	186.255	0.564	0	40	ACAB	
Cc1nc2[nH]nc(N)c2cc1F	95803748	NMBCBJFDSSWESZ-UHFFFAOYSA-N	166.159	0.988	0	40	ACAB	
NC(=O)C1(N2CCCC2)CCOCC1	96034636	XZLQKPCDHDAOKC-UHFFFAOYSA-N	198.266	0.117	0	40	ACAB	in-vitro
NNc1ccc2c(n1)CCC2	96125930	QBZCQRIFUFMUJV-UHFFFAOYSA-N	149.197	0.856	0	40	ACAB	
CCN1C[C@@]2(C)CNC[C@](C)(C1)C2O	100003131	FZZHCHHISSHTAE-GHMZBOCLSA-N	198.310	0.299	0	40	ACAB	
CS(=O)(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2	100229664	VOJDCHSWESIWMR-PRJMDXOYSA-N	189.280	0.724	0	40	ACAB	
Nc1cc2nc(C(=O)O)ccc2cn1	104394375	NHCQRIUKQVWSRQ-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
COC(=O)C12CCC(C(N)=O)(CC1)C2	166638882	IFHVBSHKSKVBQF-UHFFFAOYSA-N	197.234	0.595	0	40	ACAB	
CC(=O)[C@H]1C(=O)N[C@@H](CC(C)C)C1=O	196369664	UTUYNFPDCDQSSH-JGVFFNPUSA-N	197.234	0.305	0	40	ACAB	
CCN(CC)CCN[C@H]1CCC[C@@H]1N	218872958	RDTPHUODLJPWJK-QWRGUYRKSA-N	199.342	0.798	0	40	ACAB	
Cc1noc(-c2cccc(NN)n2)n1	1889000629	MPDPTUIXNMWROO-UHFFFAOYSA-N	191.194	0.726	0	40	ACAB	
COC(=O)c1cc(N)c2nc[nH]c2c1	1304690	LABKJLODZOOQIF-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
Cc1cncc(CCO)c1	1435982	DCWOBGASFZVQNO-UHFFFAOYSA-N	137.182	0.925	0	40	ACAB	
CC(C)[C@H]1C[C@H](CO)NC1=O	4203201	MZARDIUTIFMTSJ-RNFRBKRXSA-N	157.213	0.139	0	40	ACAB	
Nc1nc(=S)[nH]c2nc[nH]c12	4353400	LQJZZLRZEPKRRQ-UHFFFAOYSA-N	167.197	0.598	0	40	ACAB	in-vitro
CC(=O)[C@@H]1CCC(=O)N1C(C)=O	5385365	XHYQSLAIRFZQAS-ZETCQYMHSA-N	169.180	0.113	0	40	ACAB	
N=C1NC(=S)CS1	8628604	RZWGXUSODBKMDS-UHFFFAOYSA-N	132.213	0.585	0	40	ACAB	
Cn1nc(C2CC2)cc1COCCN	12399030	MLDAKJJGLVRWRH-UHFFFAOYSA-N	195.266	0.773	0	40	ACAB	
COC(=O)/C=C\c1cccc[n+]1[O-]	17140136	RWNPRDFTXQZNRE-WAYWQWQTSA-N	179.175	0.506	0	40	ACAB	
Cn1cccc1[C@H]1C[C@H]1N	19116476	URBVCLCWLQZSFF-NKWVEPMBSA-N	136.198	0.840	0	40	ACAB	
CCN1CCN(C(=O)CC(C)=O)CC1	19798184	QUNGGRGLPQUNFL-UHFFFAOYSA-N	198.266	0.130	0	40	ACAB	
Cn1c(=O)[nH]c2cc(C(=O)O)ccc21	19843470	NXLLJAFDWSUDJZ-UHFFFAOYSA-N	192.174	0.565	0	40	ACAB	in-vitro
C[C@H](Oc1ccc(C=O)cc1)C(N)=O	20297639	DUDNGQXUMJEXMR-ZETCQYMHSA-N	193.202	0.752	0	40	ACAB	
C[C@H]1CC[C@@H](C)N1CCN	23479067	WUMUXVGYNZRIEP-OCAPTIKFSA-N	142.246	0.818	0	40	ACAB	in-vitro
O=C(O)C(C(=O)O)C1CC1	23827495	YLYNCIPMSVNJBO-UHFFFAOYSA-N	144.126	0.182	0	40	ACAB	
N[C@@H]1CCC[C@H]1CO	34077854	JFLVVCGMJYMWML-NTSWFWBYSA-N	115.176	0.106	0	40	ACAB	in-vitro
N[C@@H](Cc1ccccc1)[C@H](O)CF	34091695	JUINQVUTGQDCGQ-VHSXEESVSA-N	183.226	0.887	0	40	ACAB	
CCn1ccc(=O)[nH]c1=S	34129562	OCTAJTSAKZYCIT-UHFFFAOYSA-N	156.210	0.926	0	40	ACAB	in-vitro
CC(C)(N)Cc1c[nH]cn1	38809898	JTZKUGOOSKYHBX-UHFFFAOYSA-N	139.202	0.690	0	40	ACAB	
CN[C@H]1CCN(C)C[C@@H]1C	39079043	RKKFHLLWOCTYCM-YUMQZZPRSA-N	142.246	0.546	0	40	ACAB	in-vitro
CC1=C[C@H](O)CC(=O)O1	40448203	ULKJUJHINFNHDB-YFKPBYRVSA-N	128.127	0.198	0	40	ACAB	
Fc1cncc(N2CCNCC2)c1	43461276	DXVXNTIGANYKNY-UHFFFAOYSA-N	181.214	0.630	0	40	ACAB	
CCc1nc(COC)cc(=O)[nH]1	45950322	ODXGQSILPWXYKZ-UHFFFAOYSA-N	168.196	0.479	0	40	ACAB	
CN(C)C(=O)[C@H]1CCC[C@H](N)C1	55086525	QCXYZVDUCFHTTO-YUMQZZPRSA-N	170.256	0.592	0	40	ACAB	in-vitro
N[C@@]1(C(=O)O)CCCSC1	61572464	CEBWQLZTRFNDJU-LURJTMIESA-N	161.226	0.296	0	40	ACAB	biogenic,in-vitro
CC[C@@](C)(N)c1nc(C)c(C)c(=O)[nH]1	70948763	UARYTRYQTQCTQO-SNVBAGLBSA-N	195.266	0.971	0	40	ACAB	
CCOC(Cn1cncn1)OCC	72266373	UUEDRXDKAPFPRH-UHFFFAOYSA-N	185.227	0.677	0	40	ACAB	in-vitro
N[C@@H]1CCC(=O)N[C@H]1[C@@H]1CC=CCC1	72398139	WKBHYUFVNICKHH-KKZNHRDASA-N	194.278	0.949	0	40	ACAB	
CN(C)c1ccc(C(=O)O)nc1	75547163	RVSSIWMPYJUUFJ-UHFFFAOYSA-N	166.180	0.846	0	40	ACAB	in-vitro
O=C(O)CC[C@@H]1CCO1	76572754	KRDFWGCVKLXKPE-RXMQYKEDSA-N	130.143	0.640	0	40	ACAB	
CNC(=O)[C@@H]1CCCN[C@@H]1C	87121962	SCOXYVRGTCZFBY-RNFRBKRXSA-N	156.229	0.121	0	40	ACAB	
CCN1CCC[C@@H]1CNC	90225622	GIMRAHPLZCMZKC-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	in-vitro
C[C@@H](F)CN1CCC(N)CC1	95642799	RMSWGBVNKLAMJW-SSDOTTSWSA-N	160.236	0.768	0	40	ACAB	
Clc1ncc2c(n1)NCCO2	95933436	GYQORXHFUXETMQ-UHFFFAOYSA-N	171.587	0.934	0	40	ACAB	
Sc1ccccc1-n1cnnn1	96306188	GYIBRRJMZVREMV-UHFFFAOYSA-N	178.220	0.951	0	40	ACAB	
CC[C@H](O)[C@@]1(CN)C[C@@H]1C	96527083	HKGNIPPAWXNBOR-BIIVOSGPSA-N	143.230	0.742	0	40	ACAB	
NC1C[C@@H]2CC[C@@H](C1)N2	100053768	ZERCTXGMBRAWQP-BQBZGAKWSA-N	126.203	0.228	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H]([C@@H]2CCCO2)O1	101707766	JPZSMTLLPKKQRD-RNJXMRFFSA-N	186.207	0.798	0	40	ACAB	in-vitro
CC[C@H](C)NC(=O)/C=C\C(=O)O	104148107	VAAVFCMZCPYORB-XSIKTDMUSA-N	171.196	0.542	0	40	ACAB	
O[C@@H]1CC[C@@]2(CCNC2)C1	146508579	YAJJCKSMLWCMBG-HTQZYQBOSA-N	141.214	0.511	0	40	ACAB	
CN(C)CCCN[C@H]1CCC[C@@H]1N	218871034	SQEODZLPHMRPCS-UWVGGRQHSA-N	185.315	0.408	0	40	ACAB	
Cc1nc(-c2nc(CCN)no2)co1	225325059	KWRZUPLQRYKMRB-UHFFFAOYSA-N	194.194	0.534	0	40	ACAB	
Cn1ncc(CO)c1OCCF	242495397	GDVYXRAKOQDWMW-UHFFFAOYSA-N	174.175	0.261	0	40	ACAB	
NC(=O)c1cc([C@H]2CCCCN2)[nH]n1	390827459	HDYFLIVGXXBZJE-ZCFIWIBFSA-N	194.238	0.323	0	40	ACAB	
O[C@H]1CC[C@H]1NC1CC1	575538387	QVCWGVTWULWYDO-RQJHMYQMSA-N	127.187	0.262	0	40	ACAB	
O=C1NC(=O)[C@H](C2CC(F)(F)C2)N1	1857778052	XXEYQTADTCUBIH-BYPYZUCNSA-N	190.149	0.240	0	40	ACAB	
Cc1cc(C)n2nnnc2n1	134814	PVVGAZYPSGZTKH-UHFFFAOYSA-N	149.157	0.136	0	40	ACAB	in-vitro
COc1cccc[n+]1[O-]	330920	NYWWLAGHUMTSBB-UHFFFAOYSA-N	125.127	0.329	0	40	ACAB	
CCOC1=NC(=O)CC=N1	336749	RNAYBCJQPGXOLR-UHFFFAOYSA-N	140.142	0.380	0	40	ACAB	
CNC(=O)[C@@H](NC(C)=O)C(C)(C)C	1389533	QVSDVIJQXZTBCC-SSDOTTSWSA-N	186.255	0.283	0	40	ACAB	
Cc1cccc(CNC(=N)N)c1	2013851	VFVQFIWHMSRFPF-UHFFFAOYSA-N	163.224	0.978	0	40	ACAB	
CNc1nc(NC)c2c[nH]nc2n1	4353478	XUFVGWGOCUEKDA-UHFFFAOYSA-N	178.199	0.436	0	40	ACAB	
C[C@@]12CC[C@@H](C[C@@H]1O)[C@@H]2C(=O)O	5046237	BCFLFBCMRFNNSK-XZMZPDFPSA-N	170.208	0.868	0	40	ACAB	
Cc1cccc(NC(=O)C(=O)O)n1	5589872	JFRJFGDUOKKSSI-UHFFFAOYSA-N	180.163	0.413	0	40	ACAB	
O=C(O)C12CCC(CC1)N2	11804135	DXJLLSBTGVSGQP-UHFFFAOYSA-N	141.170	0.356	0	40	ACAB	
CC[C@H](C)[C@H]1NC(=O)[C@@H](C)NC1=O	13413536	JDRIJDPCYNFZIT-RRKCRQDMSA-N	184.239	0.036	0	40	ACAB	biogenic,in-vitro
Cc1c(O)cc(C[C@@H](C)O)oc1=O	14455547	GGKULMZJHUQCEJ-RXMQYKEDSA-N	184.191	0.577	0	40	ACAB	biogenic,in-vitro
Cc1cc2c(=O)[nH]c(N)nc2[nH]1	17107225	DKCNEPJKPMJYRI-UHFFFAOYSA-N	164.168	0.142	0	40	ACAB	
CC12OCCN1CCO2	19877805	KHOIKDYOXYOKBX-UHFFFAOYSA-N	129.159	0.023	0	40	ACAB	
CNC(=O)CNCc1ccccc1	20038338	DIVDOIBIQCYJML-UHFFFAOYSA-N	178.235	0.522	0	40	ACAB	
Cc1cnc(N)c(O)c1	21981859	NZCYFNHOHNHFBF-UHFFFAOYSA-N	124.143	0.678	0	40	ACAB	
CCc1c(N)nc(C)[nH]c1=O	25491695	QZMJEMVLACLWBF-UHFFFAOYSA-N	153.185	0.223	0	40	ACAB	
Cc1c(N)c(C(=O)N(C)C)nn1C	26510677	JQUPMKNENFZUPT-UHFFFAOYSA-N	182.227	0.013	0	40	ACAB	
CC(=O)OC[C@@H]1CCCNC1	34437384	RCTKHWZYRRECBJ-MRVPVSSYSA-N	157.213	0.549	0	40	ACAB	in-vitro
CC(=O)c1cc(CO)ccn1	35653786	QRFIJANXCJGCLM-UHFFFAOYSA-N	151.165	0.777	0	40	ACAB	
CC1(C)CCN(S(N)(=O)=O)CC1	39054549	VHEKHXNHEHLUNT-UHFFFAOYSA-N	192.284	0.312	0	40	ACAB	
c1cnc(NCC2CCNCC2)cn1	40434798	XXYCMGQTSYQUNP-UHFFFAOYSA-N	192.266	0.888	0	40	ACAB	
CNc1ncnc(NC(C)C)n1	44787412	VKAVFXSRILAEHV-UHFFFAOYSA-N	167.216	0.734	0	40	ACAB	
Cc1ccccc1C(=O)N1CC(O)C1	62808532	SLUNWJVMQSOKND-UHFFFAOYSA-N	191.230	0.812	0	40	ACAB	
C[C@@H](C[C@@H](C)N)C(=O)O	79700781	LQVGFAZAFLLLQE-CRCLSJGQSA-N	131.175	0.444	0	40	ACAB	
CC(C)n1cnc(CN)c1	82522313	KOWMCNHQFPFVHI-UHFFFAOYSA-N	139.202	0.923	0	40	ACAB	
C[C@]1(CO)CNC[C@@H]1C(F)(F)F	83294614	LVUQMXDIDLPOLD-NTSWFWBYSA-N	183.173	0.767	0	40	ACAB	
CN(C)C(=O)O[C@@H]1CCCNC1	86229662	NFSWAGGCLPQHAX-SSDOTTSWSA-N	172.228	0.437	0	40	ACAB	
CC(C)(O)CCn1cc(N)cn1	86236355	IMKDLFQVXDQAKA-UHFFFAOYSA-N	169.228	0.626	0	40	ACAB	
NCc1c(F)cncc1F	95631137	FEDGPLHAUHSNPW-UHFFFAOYSA-N	144.124	0.819	0	40	ACAB	
CCOC(CS(=O)(=O)O)OCC	96299044	QUHONPXFRPLZIX-UHFFFAOYSA-N	198.240	0.273	0	40	ACAB	
Cc1nn(C)cc1CN(C)CCN	96523727	GQWYQJJHWSGSHH-UHFFFAOYSA-N	182.271	0.119	0	40	ACAB	
CCn1c(O)cc(C)c(N)c1=O	100230299	COPMTEVZBURYGH-UHFFFAOYSA-N	168.196	0.464	0	40	ACAB	
NC1[C@H]2CC3C[C@H]1CN(C3)C2	100638403	KBANJTYDXMCGKU-QXNPHUFVSA-N	152.241	0.285	0	40	ACAB	
O=C(O)C[C@H]1CC=C[C@H]1O	104708406	XRWABCAVHDCGGH-PHDIDXHHSA-N	142.154	0.398	0	40	ACAB	
CNC(=O)[C@@H]1CC12CCC2	202219225	KVDYBWXMHXFLET-LURJTMIESA-N	139.198	0.923	0	40	ACAB	
O=c1[nH]ncc2ccnc(Cl)c12	238522735	XOIKZNTWIWCJEE-UHFFFAOYSA-N	181.582	0.972	0	40	ACAB	
Nc1nccnc1C[C@@H]1CCCNC1	257276147	NSNDWQKAGSPLNL-QMMMGPOBSA-N	192.266	0.601	0	40	ACAB	
C[C@]1(O)CC[C@@H]1NCC1CC1	1772715892	QXOLCGOEOKASQD-IUCAKERBSA-N	155.241	0.899	0	40	ACAB	
O=C1CC[C@H]2SCC(=O)N12	1392179	ZMILQBKLTPNWTG-ZCFIWIBFSA-N	157.194	0.208	0	40	ACAB	
CNC(=O)c1[nH]c(=S)[nH]c1N	1409738	DPXWQBURSOSZCO-UHFFFAOYSA-N	172.213	0.014	0	40	ACAB	
O=C1NC(=S)N[C@@H]1c1ccccc1	1507231	CCYQZZAKDLYLFP-SSDOTTSWSA-N	192.243	0.732	0	40	ACAB	
NCCCC(=O)NC1CC1	11755288	FXFSJYAYBIVACJ-UHFFFAOYSA-N	142.202	0.004	0	40	ACAB	
Cc1c(C(=O)O)cnc2nncn12	14082940	BMLKZINDHVBVKG-UHFFFAOYSA-N	178.151	0.131	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@@H](C(=O)O)C1	19435244	VBROFLVSVXVQEG-SSDOTTSWSA-N	183.207	0.496	0	40	ACAB	
CCO[C@@H](CC)C(N)=O	20058953	VTJDUDAQHYNEIT-YFKPBYRVSA-N	131.175	0.287	0	40	ACAB	
C[C@@](N)(CO)Cc1ccccc1	33852983	HYRNHINXZCYRME-JTQLQIEISA-N	165.236	0.939	0	40	ACAB	
CC(C)CN(C)C(=N)N	37108700	XOTGBMZBAJLJTR-UHFFFAOYSA-N	129.207	0.468	0	40	ACAB	
CCNC(=O)c1ccc(Cl)nn1	37485510	ZDSUIAKOLYRNLN-UHFFFAOYSA-N	185.614	0.880	0	40	ACAB	
CC(C)[C@](C)(O)C(=O)O	38301403	JRQZJRDOZAJRTN-LURJTMIESA-N	132.159	0.478	0	40	ACAB	in-vitro
CC(=O)N1C(=O)c2cccnc2C1=O	39126389	BCDUFBQXLLSBOY-UHFFFAOYSA-N	190.158	0.224	0	40	ACAB	
C=CC(=O)N1CCC[C@H]1CO	42434294	CSEVAIDYVYTYEU-ZETCQYMHSA-N	155.197	0.156	0	40	ACAB	
CC(C)N[C@@H]1CCCNC1	43323673	XAXUUHPCEVNZFT-MRVPVSSYSA-N	142.246	0.736	0	40	ACAB	in-vitro
CNC(=O)C1(CN)CCCC1	44761359	OLKFFHQNWIINIP-UHFFFAOYSA-N	156.229	0.252	0	40	ACAB	
CCOC(=O)[C@H](COC)NC1CC1	45506749	VOOJKEYWUQROJS-QMMMGPOBSA-N	187.239	0.317	0	40	ACAB	biogenic
NCCc1nnc2n1CCCC2	57354428	AAVVZAZZXUMURZ-UHFFFAOYSA-N	166.228	0.116	0	40	ACAB	in-vitro
Nc1n[nH]c2ccccc2c1=O	60116636	VHYBSCQYICDUBD-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
COC(=O)[C@@H](C)CCC(=O)O	66309530	GPERFEGHZZLCRG-YFKPBYRVSA-N	160.169	0.660	0	40	ACAB	
N[C@@H]1CC[C@@H]2NCCC[C@H]2C1	71373368	JZFOPNSQKQOMJZ-YIZRAAEISA-N	154.257	0.866	0	40	ACAB	
CCCN1CCCNCC1=O	83747599	ONMRUIGEYUMICY-UHFFFAOYSA-N	156.229	0.218	0	40	ACAB	in-vitro
CC1(C)SC(=O)N(CCN)C1=O	91690441	ADMYDTHTVXANHI-UHFFFAOYSA-N	188.252	0.419	0	40	ACAB	
OCc1ncc(C(F)(F)F)cn1	95642157	IVULZHBDMNDXCU-UHFFFAOYSA-N	178.113	0.988	0	40	ACAB	
CN(C)C1=NOC2(CCNCC2)C1	96240285	CUVZGSWHQONNRB-UHFFFAOYSA-N	183.255	0.404	0	40	ACAB	
O=C1N[C@@H](C2CCNCC2)CO1	96509479	UDYHHOKBSSUHTR-SSDOTTSWSA-N	170.212	0.094	0	40	ACAB	
CCS(=O)(=O)[C@@H](C)[C@@H](N)C1CC1	96524857	GSHQCQRMKTXRHS-POYBYMJQSA-N	191.296	0.547	0	40	ACAB	
Nc1ccc(F)c(C(=O)O)c1O	97447179	ZEPVZBZWZMGRDU-UHFFFAOYSA-N	171.127	0.812	0	40	ACAB	
NC(=O)[C@H]1CC[C@H](C(=O)O)CC1	100190351	ZATPPBWCNUNFLZ-OLQVQODUSA-N	171.196	0.363	0	40	ACAB	
CNC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	100212655	QDIURVLTYFGLCN-FXQIFTODSA-N	151.209	0.945	0	40	ACAB	
COC(=O)[C@]1(N)CCC[C@@H]2C[C@@H]21	107404637	RFYWSIZDLVCDGH-FJXKBIBVSA-N	169.224	0.677	0	40	ACAB	
CCN[Si](C)(C)NCC	195765093	NGAVXENYOVMGDJ-UHFFFAOYSA-N	146.310	0.907	0	40	ACAB	
CCOC(OCC)C(=O)N(C)OC	199742433	SUFUMAJFXNYQLN-UHFFFAOYSA-N	191.227	0.405	0	40	ACAB	
C[S@](=O)Cc1cccnc1	207138429	UKEFGIFPIOLTSL-JTQLQIEISA-N	155.222	0.960	0	40	ACAB	
CCNCc1cc2c(cn1)OCCO2	252490039	KHTQKVQPFJBGJU-UHFFFAOYSA-N	194.234	0.962	0	40	ACAB	
OCc1cn(CC2CC2)cn1	300733310	JVVSMVLSJMOMBY-UHFFFAOYSA-N	152.197	0.785	0	40	ACAB	
CC1(C)CC(NN)C1	306637025	BAEMCKRDYVGADL-UHFFFAOYSA-N	114.192	0.638	0	40	ACAB	
Cc1nc(-c2cccn2CCN)no1	575415132	JQXLJBYSURRVKU-UHFFFAOYSA-N	192.222	0.805	0	40	ACAB	
Cn1ncc2c1CC[C@H](C(N)=O)C2	575425860	YSSOMBXZTDGPJX-LURJTMIESA-N	179.223	0.010	0	40	ACAB	
O[C@H]1CC[C@H]1Nc1ncc(F)cn1	585298194	RGYJTQHIHBQVOY-RQJHMYQMSA-N	183.186	0.551	0	40	ACAB	
Cc1cnn(C[C@H]2CC(=O)N(C)C2)c1	1775986031	QAVUDWSYTMLAII-VIFPVBQESA-N	193.250	0.670	0	40	ACAB	
O=c1c2ccccc2ncn1CO	151361	QXTNOVYBNJTXRE-UHFFFAOYSA-N	176.175	0.346	0	40	ACAB	
CC(C)CN1C(=O)C=CC1=O	1237977	NBIYKOUEZOEMMC-UHFFFAOYSA-N	153.181	0.567	0	40	ACAB	
NC[C@@H](CCC(=O)O)C(F)(F)F	3864729	AERPGFVGUBZEGI-SCSAIBSYSA-N	185.145	0.988	0	40	ACAB	
N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1	6116481	MRUPFDZGTJQLCH-SCZZXKLOSA-N	177.203	0.956	0	40	ACAB	
Cc1ccc(C[n+]2cc(=O)o[nH]2)cc1	6522523	HAWRTEWAPNDVMN-UHFFFAOYSA-O	191.210	0.612	0	40	ACAB	
COC(=O)c1nc2cccnc2[nH]1	11736393	RORSGSORXUSZGW-UHFFFAOYSA-N	177.163	0.745	0	40	ACAB	in-vitro
O=C(CO)Cc1ccccc1	13517156	QLCZRWKIQPLYFS-UHFFFAOYSA-N	150.177	0.791	0	40	ACAB	
C/C=C\[C@@H](C)O	13549965	GJYMQFMQRRNLCY-CLBPYYFESA-N	86.134	0.943	0	40	ACAB	
COc1ncc(C(C)=O)c(O)n1	14982001	LZDHJYIQNHJFJB-UHFFFAOYSA-N	168.152	0.393	0	40	ACAB	
Cc1cc(NC(=O)[C@H](N)C(C)C)no1	19510609	QSVLEIWBYWIUPM-MRVPVSSYSA-N	197.238	0.905	0	40	ACAB	
CC(C)(C)C1=NN=C(NN)SC1	21984233	JSYWCHPLHXPDFM-UHFFFAOYSA-N	186.284	0.955	0	40	ACAB	
O=C(O)[C@H]1CC[C@H](c2cccnc2)N1	22065418	XNFSAICMYCRAOX-RKDXNWHRSA-N	192.218	0.959	0	40	ACAB	in-vitro
O=CC1=NO[C@@H]2OCCC[C@H]12	24413557	HBESRPJSITYZCJ-VDTYLAMSSA-N	155.153	0.324	0	40	ACAB	
CCNc1nnc(N)s1	39140543	HTKWZTLHPKKOLC-UHFFFAOYSA-N	144.203	0.552	0	40	ACAB	
O=C(OC[C@H]1CCCNC1)C1CC1	42769178	LVESGAFALXIVIV-QMMMGPOBSA-N	183.251	0.939	0	40	ACAB	
OCCN[C@H]1CCCSC1	61572645	PIVFLGPLCOEYBH-ZETCQYMHSA-N	161.270	0.464	0	40	ACAB	in-vitro
CC[C@](C)(N)c1nc(C)c(C)c(=O)[nH]1	70948759	UARYTRYQTQCTQO-JTQLQIEISA-N	195.266	0.971	0	40	ACAB	
Nc1nc(-c2ccc(O)cc2O)n[nH]1	72324006	KSMQABALHLYQMU-UHFFFAOYSA-N	192.178	0.465	0	40	ACAB	
CCC[C@@](C)(CO)NC(=O)NCC	75093352	AAWSDIAEEGXPEP-VIFPVBQESA-N	188.271	0.857	0	40	ACAB	
C[C@@H]1CC[C@@H](C(=O)O)NC1	81137316	JYWQLXDCNQQXGO-RITPCOANSA-N	143.186	0.459	0	40	ACAB	
Cc1n[nH]c(C(=O)O)c1O	82164266	YKNCINPCYGMSKJ-UHFFFAOYSA-N	142.114	0.122	0	40	ACAB	in-vitro
C[C@H](CN)c1ncc[nH]1	82835906	ZKVYCQSCJORSLS-RXMQYKEDSA-N	125.175	0.472	0	40	ACAB	
Cc1coc(CC(=O)O)c1C(=O)O	84230610	WHRXGHXENVTYPE-UHFFFAOYSA-N	184.147	0.913	0	40	ACAB	in-vitro
NC[C@H]1CCCCN1C1CC1	84426860	FXXHCJDYRWLBBA-SECBINFHSA-N	154.257	0.962	0	40	ACAB	in-vitro
C[C@H]1CC(=O)NCCS1	90397183	VTGYLZPLOKOCJT-YFKPBYRVSA-N	145.227	0.628	0	40	ACAB	
CCc1nc(Cc2nnn[nH]2)cs1	95178153	COYHLKPIEWLFBH-UHFFFAOYSA-N	195.251	0.809	0	40	ACAB	
CCO[C@H]1C[C@@H](N)C12CCOCC2	95883575	JUKJNEUBOWFVOM-BDAKNGLRSA-N	185.267	0.919	0	40	ACAB	in-vitro
OC[C@@H]1C[C@@H]1c1c[nH]cn1	96301074	KMDZFMSQTWOMRO-WDSKDSINSA-N	138.170	0.506	0	40	ACAB	in-vitro
C[C@@H]1CCc2c(nc[nH]c2=O)N1	96517528	MAIBJWIKFBTBHC-RXMQYKEDSA-N	165.196	0.517	0	40	ACAB	
OC[C@H]1CC[C@H](CO)CC1	100006809	YIMQCDZDWXUDCA-OCAPTIKFSA-N	144.214	0.777	0	40	ACAB	in-vitro
CC(=O)/N=c1\sccn1C	103140434	BEEBLMFGNVVHCI-SREVYHEPSA-N	156.210	0.534	0	40	ACAB	
CC1(C)C[C@@]2(C)O[C@@H]2C(=O)N1	104495091	FRLKVIXBUZDQBP-SVGQVSJJSA-N	155.197	0.442	0	40	ACAB	
COC(=O)c1cn(C)c(=O)cc1OC	206582678	HRAVVLNTBNAOCW-UHFFFAOYSA-N	197.190	0.181	0	40	ACAB	
CC(C)NC(=O)[C@H]1CNCC[C@@H]1C	217678983	DUFLFMSFXCHLET-IUCAKERBSA-N	184.283	0.757	0	40	ACAB	
COC(=O)[C@H]1C[C@H]1c1c[nH]cn1	225756154	WCDZMUGDPXWHCG-RITPCOANSA-N	166.180	0.686	0	40	ACAB	
C[C@@H]1CO[C@]2(CCOC[C@@H]2N)C1	242495185	FYJSIJDMWZTHCO-XHNCKOQMSA-N	171.240	0.529	0	40	ACAB	
C[C@@H]1COC[C@H](C)[C@H]1N	247926900	BGRSQOFAZYANPI-ZMONIFLSSA-N	129.203	0.616	0	40	ACAB	
CC(=O)N[C@]1(C(=O)O)CC12CCCC2	256053823	TUXALILEFPLFOW-JTQLQIEISA-N	197.234	0.910	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@H](O)C[C@@H](C1)N2	265540967	WYGVLWZTSKDIMA-SPJNRGJMSA-N	199.250	0.051	0	40	ACAB	
COC1CCN([C@H]2CC[C@H]2O)CC1	306280149	HYOQPFWKDSJJHO-VHSXEESVSA-N	185.267	0.621	0	40	ACAB	
C[C@@H]1C[C@@H](O)C=C[C@@H](O)C=CC(=O)O1	308586446	MKPZLFSGCUYQEY-HLTSFMKQSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
CC(=O)NCCCNC1CSC1	388504584	NWHYEAYVGUXADF-UHFFFAOYSA-N	188.296	0.218	0	40	ACAB	
Cc1cncc(N[C@H]2CC[C@H]2O)n1	585298526	WTRDYLZIBNDESX-JGVFFNPUSA-N	179.223	0.720	0	40	ACAB	
O=C1N[C@@H](c2ccccc2)[C]1O	1560406636	JHISVGTUZOPIAR-ZETCQYMHSA-N	162.168	0.762	0	40	ACAB	
C[C@]1(O)CC[C@@H]1N1CCCNCC1	1772715891	OSTVTEJMSDHIOA-UWVGGRQHSA-N	184.283	0.195	0	40	ACAB	
CCCCOCC(=O)OC	1566420	BKFQHFFZHGUTEZ-UHFFFAOYSA-N	146.186	0.976	0	40	ACAB	
C[C@H]1C[C@H](C)C(=O)NC1=O	1657463	ZEXPHTSQVNXUCZ-WHFBIAKZSA-N	141.170	0.305	0	40	ACAB	
Nc1nonc1-n1cccc1	4776402	BQIUZCAWUODVBV-UHFFFAOYSA-N	150.141	0.443	0	40	ACAB	
NC(=O)CCNc1ccccc1	7784460	BNXCBLMAWSXTKD-UHFFFAOYSA-N	164.208	0.974	0	40	ACAB	in-vitro
O=C1N[C@H](c2cccnc2)C[C@H]1O	8419463	FSKXGZNNGSEMFP-JGVFFNPUSA-N	178.191	0.004	0	40	ACAB	
O=C(NC1CCCC1)[C@@H]1CCCN1	11754368	KJVQYUFCITWYMX-VIFPVBQESA-N	182.267	0.797	0	40	ACAB	
OCCNc1ccc(O)cc1	13517940	SOVXTYUYJRFSOG-UHFFFAOYSA-N	153.181	0.796	0	40	ACAB	
N[C@H](CC(=O)O)c1ccccn1	19427410	WCLGSNNEAOFFCL-ZCFIWIBFSA-N	166.180	0.556	0	40	ACAB	in-vitro
Cc1cc(C)n(CC(N)=S)c(=O)n1	19442556	JJEYOHTVRFXESK-UHFFFAOYSA-N	197.263	0.146	0	40	ACAB	in-vitro
CCNC(=O)Cc1ccccc1N	20155679	FAGCGLVYZVONBW-UHFFFAOYSA-N	178.235	0.947	0	40	ACAB	
CCC[C@H](C(=O)O)N(C)C	22122600	HVNMCCPQUIEPCT-ZCFIWIBFSA-N	145.202	0.801	0	40	ACAB	in-vitro
O=C(O)Cn1cn[nH]c1=S	32099937	GNVKJHXSZWAYFR-UHFFFAOYSA-N	159.170	0.025	0	40	ACAB	in-vitro
O=c1[nH]c(=O)c2cscc2[nH]1	35784172	RZBNSEBSVPLRMA-UHFFFAOYSA-N	168.177	0.278	0	40	ACAB	in-vitro
N[C@H]1CCN(C[C@H]2CCCO2)C1	36091754	NYJZFNSJOYJMIX-DTWKUNHWSA-N	170.256	0.198	0	40	ACAB	
CC(=O)CC(=O)[C@@H]1CCCO1	37634032	YYDVKDWZJIHSPW-QMMMGPOBSA-N	156.181	0.714	0	40	ACAB	
C1CC(NC2CCOCC2)CCN1	38040876	UDPBJGWBFPNCDC-UHFFFAOYSA-N	184.283	0.507	0	40	ACAB	
NC(=O)C1(O)Cc2ccccc2C1	39318233	MYIZSGVUGGHXPP-UHFFFAOYSA-N	177.203	0.002	0	40	ACAB	in-vitro
NC[C@@H]1C=CCC1	39377343	KJYZLUGEZJSNTP-ZCFIWIBFSA-N	97.161	0.911	0	40	ACAB	
C[C@@H]1CN[C@@H]1C	44257579	BMVHDBKYVGUEIX-RFZPGFLSSA-N	85.150	0.614	0	40	ACAB	
CN(C)CC1(CN)CCOCC1	52181147	BOUKCGABVFDMBA-UHFFFAOYSA-N	172.272	0.304	0	40	ACAB	
CNc1ncccc1C(=O)OC	53278057	OEFLXQWFXFCBSV-UHFFFAOYSA-N	166.180	0.910	0	40	ACAB	
Cn1ncnc1C1CCNCC1	54498630	ZVBZCXCRFFKTSC-UHFFFAOYSA-N	166.228	0.282	0	40	ACAB	
Nc1cccc(-n2cc(CO)nn2)c1	62430683	XPFIHLROYAKRIM-UHFFFAOYSA-N	190.206	0.342	0	40	ACAB	
O=C(O)c1nc(-c2ncccn2)no1	62711032	VURAEUAUNXSUMA-UHFFFAOYSA-N	192.134	0.225	0	40	ACAB	
CC(=O)OCCn1cc(C=O)cn1	68591601	GJNWFGFRZMKZAQ-UHFFFAOYSA-N	182.179	0.259	0	40	ACAB	in-vitro
C[C@@H](N1CCNCC1)C(F)(F)F	72302885	WCRXTGORRIAFDQ-ZCFIWIBFSA-N	182.189	0.842	0	40	ACAB	in-vitro
NCc1nnc2c(F)cccn12	88189325	LDCODYCQIKSCIR-UHFFFAOYSA-N	166.159	0.327	0	40	ACAB	
FC[C@@H]1CNC[C@@H](CF)O1	96028938	LWWWYQKBWBKQMP-PHDIDXHHSA-N	151.156	0.282	0	40	ACAB	
CCn1c(CN)nc2ccncc21	96032941	XXVCNPPYNPFERO-UHFFFAOYSA-N	176.223	0.910	0	40	ACAB	
O=C1N(CC2CC2)CC12CCNCC2	96202864	XFQUHZFPILMZMD-UHFFFAOYSA-N	194.278	0.608	0	40	ACAB	
OC[C@]12CCC[C@@H](OC1)O2	100525946	ZZNSHWUXXRWERK-NKWVEPMBSA-N	144.170	0.274	0	40	ACAB	
O=C1CC[C@@H]2C[C@@H](C(=O)O)C[C@@H]1C2=O	103707686	BHVNDDWFFJNZPJ-QYNIQEEDSA-N	196.202	0.645	0	40	ACAB	
O=C(O)[C@@H](O)CC1CC1	104709500	URABTPLPEKSFHH-YFKPBYRVSA-N	130.143	0.232	0	40	ACAB	
Nc1cc(-c2ccnnc2)n[nH]1	132497829	RMQMFQHIKFPFSV-UHFFFAOYSA-N	161.168	0.449	0	40	ACAB	
Cc1nn(C)c(=O)n1CC1CC1	197930618	BLNOELPIHRSGPO-UHFFFAOYSA-N	167.212	0.300	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC(=O)N(C)[C@H]1C2	225802654	CJEFZYLOPXMVPG-PRJMDXOYSA-N	197.234	0.416	0	40	ACAB	
COC(=O)[C@@H]1CCC2(CC2)CN1	238364506	DWVZIOXLHHQDPY-ZETCQYMHSA-N	169.224	0.692	0	40	ACAB	
CN(C(=O)[C@H]1CCC(=O)N1)C1CCC1	334838397	CPXLBPBVRLKYBA-MRVPVSSYSA-N	196.250	0.276	0	40	ACAB	
COC(=O)/C(C)=C\n1ccccc1=O	1586178	LHFWBJWQSQFBGW-FPLPWBNLSA-N	193.202	0.882	0	40	ACAB	
Nc1nc[nH]c1C(=O)N1CCCC1	1696775	BCTKLWHOWGYBFD-UHFFFAOYSA-N	180.211	0.228	0	40	ACAB	
CCNc1nc(C)nc(C)n1	2034629	BKAURVRIEPTIAG-UHFFFAOYSA-N	152.201	0.920	0	40	ACAB	
CC(C)N1CC[C@H]1CO	4982855	IPBIHRCLFOORQI-ZETCQYMHSA-N	129.203	0.461	0	40	ACAB	
C1CO[C@H](CO[C@H]2CCNC2)C1	14632069	OXFDYGSXJXYMFY-IUCAKERBSA-N	171.240	0.544	0	40	ACAB	in-vitro
CC[C@@H](C)c1c(N)[nH]c(N)nc1=O	17039665	UYJMOBXSLDCXBL-SCSAIBSYSA-N	182.227	0.448	0	40	ACAB	
COCCNC1CC1	19282257	FLGBPLJSLMGJAR-UHFFFAOYSA-N	115.176	0.385	0	40	ACAB	in-vitro
CC(=O)NC[C@H]1CCCCN1	19391106	JEXJVXDRCVKIME-MRVPVSSYSA-N	156.229	0.265	0	40	ACAB	
CCN1CCC(N2CCNCC2)CC1	19688608	VMUHIQUTDDNVIH-UHFFFAOYSA-N	197.326	0.376	0	40	ACAB	in-vitro
Cc1c(-c2nnc(N)s2)cnn1C	20252683	ARYVQXXXBHETIW-UHFFFAOYSA-N	195.251	0.829	0	40	ACAB	
C[C@H](NCCO)c1ccncc1	20597078	LQSOFISTTFRYPO-QMMMGPOBSA-N	166.224	0.725	0	40	ACAB	
Cc1nsnc1CN	26466366	MYRKWDMOMWVVNQ-UHFFFAOYSA-N	129.188	0.305	0	40	ACAB	
COCc1nn(C)c(N)c1C	26511986	OWLGJFIKESROSW-UHFFFAOYSA-N	155.201	0.457	0	40	ACAB	
CNCCc1ccccc1CO	26893234	PKIHBCOFLAIJPR-UHFFFAOYSA-N	165.236	0.941	0	40	ACAB	
O=Cc1cnn(-c2ncccn2)c1	35728333	RMZFJMJCQMKFNZ-UHFFFAOYSA-N	174.163	0.475	0	40	ACAB	
O[C@H]1CCCC[C@@H]1N1CCCNCC1	37690841	IODFEYPMPBBGFJ-QWRGUYRKSA-N	198.310	0.585	0	40	ACAB	
CCCc1nc2nc[nH]c2c(=O)[nH]1	38760737	VHBRFXIQLSKKED-UHFFFAOYSA-N	178.195	0.599	0	40	ACAB	
CCCC(=O)N1CCC[C@H](N)C1	41665739	VNQURLBIUSRNIW-QMMMGPOBSA-N	170.256	0.736	0	40	ACAB	
O=C1NCCCN1[C@H]1CCCNC1	43373215	OOJWXYWLQDCNNI-QMMMGPOBSA-N	183.255	0.154	0	40	ACAB	
Cn1nnnc1SC[C@H]1CCCN1	43497215	UXBYCOFCJQJPEK-ZCFIWIBFSA-N	199.283	0.054	0	40	ACAB	
CCOC(=O)c1cc(C(=O)O)c[nH]1	44560037	RRZIOLWMBUEIMP-UHFFFAOYSA-N	183.163	0.890	0	40	ACAB	in-vitro
CCOC(=O)CNCc1ncccn1	54459262	DPFWANBRJYORBI-UHFFFAOYSA-N	195.222	0.129	0	40	ACAB	in-vitro
CC(C)CS(=O)(=O)CCCCN	58251617	ANOVCKAGUDDISH-UHFFFAOYSA-N	193.312	0.796	0	40	ACAB	
Cc1ccnc(-n2ccc(N)n2)n1	61859806	RBYUGYRPNKJPIS-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
O=Cc1cccn2c(=O)ccnc12	71789018	ZYSIZKIHNYPAAM-UHFFFAOYSA-N	174.159	0.507	0	40	ACAB	
CC(C)N(C)C(=O)c1nccn1C	75107513	BSYYIKCBXPUAMU-UHFFFAOYSA-N	181.239	0.901	0	40	ACAB	
CN(C)[C@H]1CCCC[C@H]1N(C)CCN	79406162	KMHWWVONTWGTET-WDEREUQCSA-N	199.342	0.750	0	40	ACAB	
CCc1nc2c(N)cccn2n1	82749569	VQWYALOTSKCBBD-UHFFFAOYSA-N	162.196	0.874	0	40	ACAB	
CNC(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C	82923546	RSUYBXQLHSDMIF-WHFBIAKZSA-N	171.196	0.089	0	40	ACAB	
CCOCc1nc(=O)cc(O)[nH]1	84062620	DWAJCKKINDTXEC-UHFFFAOYSA-N	170.168	0.012	0	40	ACAB	
CN1CCC12CCNCC2	88189682	LOCFMACIKGSCOQ-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	
Cn1cc(F)c(C(=O)O)n1	88189721	VRFPXGKBXKLYQZ-UHFFFAOYSA-N	144.105	0.257	0	40	ACAB	
COC(=O)[C@@H]1NC[C@H]2CCC[C@H]21	96034550	WOWYWKFLNLXEHU-BWZBUEFSSA-N	169.224	0.548	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CN(C(C)C)CCO1	98096563	JJBOTQBQXSSOAE-QMMMGPOBSA-N	187.239	0.269	0	40	ACAB	in-vitro
O=C1N=C[C@H](C(F)(F)F)C(=O)N1	100958147	MRXNHQUYKAKAAG-REOHCLBHSA-N	180.085	0.486	0	40	ACAB	
COC(=O)C1C[C@@H]2CC[C@@H](C1)C2O	101022604	GMWFENFCQKGHRZ-MSIFESELSA-N	184.235	0.957	0	40	ACAB	
C[C@H](O)c1cc2c(N)ncnn2c1	104684226	MNACDESYBZYKFI-YFKPBYRVSA-N	178.195	0.365	0	40	ACAB	
COC(=O)c1ccc(CCCO)cn1	115218239	LFLYCKIMPZIVOE-UHFFFAOYSA-N	195.218	0.793	0	40	ACAB	
CC[C@H]1C[C@H](O)[C@@H](C)N1	217869832	WOZOZXZHTKYYGA-VQVTYTSYSA-N	129.203	0.508	0	40	ACAB	
COCCN1C[C@@H](O)C[C@@H]1C	217872249	SKSGRCRZAICPBH-YUMQZZPRSA-N	159.229	0.088	0	40	ACAB	
CC(C)n1ncc(CC(=O)O)n1	218258726	OJGQPDRJMYJRQH-UHFFFAOYSA-N	169.184	0.486	0	40	ACAB	
CCNC[C@@H]1CC[C@H](CNCC)O1	252508019	XALUGZOMMFVRAF-AOOOYVTPSA-N	186.299	0.753	0	40	ACAB	
CC(C)(C)OC(=O)[C@@H](O)C1(N)CC1	299803721	XYAVKJBXNUQIQC-ZCFIWIBFSA-N	187.239	0.180	0	40	ACAB	
CC(C)[C@H](O)Cn1ccnn1	699087647	VLLWEPJXWXXIDK-SSDOTTSWSA-N	155.201	0.295	0	40	ACAB	
COC(=O)[C@@]12CCCN1[C@H](CO)CC2	1911531236	OPKRTCCJBWHLAU-WPRPVWTQSA-N	199.250	0.149	0	40	ACAB	
CSc1cc(C(=O)O)cc[n+]1C	335026	RPKXXDJTZFITOQ-UHFFFAOYSA-O	184.240	0.931	0	40	ACAB	
CCn1c(=O)[nH]c2ccncc21	554003	ZTIBAMKMRKUMHY-UHFFFAOYSA-N	163.180	0.745	0	40	ACAB	
CC(=O)N1Cc2c(N)ncnc2[C@@H]1C	1698242	NAXMEWWOVWHRTI-YFKPBYRVSA-N	192.222	0.482	0	40	ACAB	
COP(=O)(NC(C)=O)OC	1720557	CHQCPOOFRZOKCZ-UHFFFAOYSA-N	167.101	0.523	0	40	ACAB	
O=C1C[C@@H]2C[C@@H]3O[C@@H]3[C@H]2C1	2389948	DODKXOYMNRSIRA-YDKYIBAVSA-N	138.166	0.753	0	40	ACAB	
CCOC(=O)C(=O)NCc1ccco1	3081916	NQAJJHQYXIZSBM-UHFFFAOYSA-N	197.190	0.459	0	40	ACAB	
C[C@H]1CC[C@H](O)[C@H](O)C1	4803801	GAASGTOOMWIDNB-LYFYHCNISA-N	130.187	0.528	0	40	ACAB	
O=C(O)CCc1nc2cccnc2[nH]1	5387516	AMKIYJXVMHWITB-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	in-vitro
CC(C)CN1CCC(=O)NC1=S	5453947	BXDPFPFICLXLEV-UHFFFAOYSA-N	186.280	0.749	0	40	ACAB	
Nc1cccnc1C1OCCO1	13207555	YXLUXWLWICUJCY-UHFFFAOYSA-N	166.180	0.709	0	40	ACAB	
O=C1NCC[C@@H]1CC1CC1	19128443	AKKDGRKHDGZCRN-SSDOTTSWSA-N	139.198	0.923	0	40	ACAB	
Cc1ccc(CNN)o1	19399672	LBNOVXCBLWKXTG-UHFFFAOYSA-N	126.159	0.551	0	40	ACAB	
CC(C)C[C@@H](N)C(=O)NC1CC1	19476706	AOCXGTGWKFAMDR-MRVPVSSYSA-N	170.256	0.638	0	40	ACAB	
c1cnnc([C@H]2CCN2)c1	23894353	WZFHTQIAFRVFOD-ZCFIWIBFSA-N	135.170	0.511	0	40	ACAB	
NCc1nnc2ccc(Cl)cn12	36240520	ABCDWSDKFMIZDM-UHFFFAOYSA-N	182.614	0.841	0	40	ACAB	
Cc1ccc(NC(=O)C(N)=O)cc1C	38655685	HFVFLGBFEJXVKD-UHFFFAOYSA-N	192.218	0.727	0	40	ACAB	
CCOC(=O)/C=C/CCO	39384740	RKKMALLAMABWKB-HWKANZROSA-N	144.170	0.488	0	40	ACAB	
O=C1C[C@@H]2COC[C@H]2C1	39429011	YNDZEULKVPLNDE-PHDIDXHHSA-N	126.155	0.612	0	40	ACAB	
CC(C)[C@H](N)c1n[nH]c(N)n1	41050690	ACUVJUWWWQXPQS-BYPYZUCNSA-N	155.205	0.043	0	40	ACAB	
CC(C)N1CCC[C@H]1CO	50114110	XJCUYISZYNEDKN-QMMMGPOBSA-N	143.230	0.852	0	40	ACAB	
OC[C@H]1CCCS1	69985699	CCWMXACNCKOLEO-RXMQYKEDSA-N	118.201	0.874	0	40	ACAB	in-vitro
Cc1csc(C(=N)N)n1	72266134	YQDZFUGKZPLFIH-UHFFFAOYSA-N	141.199	0.736	0	40	ACAB	in-vitro
Cn1ncc2c1CCC[C@H]2NC=O	72398242	DHCNSVLQHFHDNF-MRVPVSSYSA-N	179.223	0.544	0	40	ACAB	
COC(=O)[C@H]1CCC[C@H](C)N1	75543077	WGKRYIOBFNLMBX-NKWVEPMBSA-N	157.213	0.690	0	40	ACAB	
CCCn1cc(C(C)(C)O)nn1	82018155	DFZJWSMFINKTAG-UHFFFAOYSA-N	169.228	0.916	0	40	ACAB	
O=C(O)N1CCSCC1	95932875	XICAMVNHDMHQHG-UHFFFAOYSA-N	147.199	0.713	0	40	ACAB	
CC(C)COc1cc(CO)nn1C	96524099	SWTMQWUASHFXAA-UHFFFAOYSA-N	184.239	0.947	0	40	ACAB	
CN(C)C[C@]12C=C[C@@H](CC(=O)C1)O2	100351465	QJSYDZJVWFTJEM-UWVGGRQHSA-N	181.235	0.605	0	40	ACAB	
CC1(C)[C@@H]2CN[C@H](CO)[C@H]21	117092680	XYHWQEDJUAJEAU-QYNIQEEDSA-N	141.214	0.223	0	40	ACAB	
Cn1c(Cl)c(C(=O)O)ccc1=O	145147747	ZAPWNCMJTXAINY-UHFFFAOYSA-N	187.582	0.737	0	40	ACAB	
Cc1ncnc(Br)n1	202893292	BLZYBXHHPTZLEN-UHFFFAOYSA-N	174.001	0.943	0	40	ACAB	
CCCN1C(=O)[C@@H](CN)CC[C@@H]1C	217544198	KYRIYKPBINYMAE-DTWKUNHWSA-N	184.283	0.982	0	40	ACAB	
C[C@@]1(O)C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@@H]1O	239562652	IFPNLJNFJQPXDA-JYRVZRIJSA-N	180.247	0.940	0	40	ACAB	
C[C@H](O)[C@@H]1[C@H](C)N[C@@H](C(=O)O)[C@H]1C	242592426	OUGUROIBXKNTGI-DMHSOCPYSA-N	187.239	0.064	0	40	ACAB	
CC1(C)CC[C@H]2C(=O)NCCN21	256052344	MYWSYZROTSOGHX-ZETCQYMHSA-N	168.240	0.359	0	40	ACAB	
OCc1cn(C2CCSCC2)nn1	390823291	YFCTXHISIROECS-UHFFFAOYSA-N	199.279	0.839	0	40	ACAB	
C[C@H]1COCCC12CNC2	575440868	RVCZOTOVCFEDMR-ZETCQYMHSA-N	141.214	0.632	0	40	ACAB	
O[C@@H]1CC[C@@H]1NCc1ccncc1	585297573	GULNSKMJZJYYIC-VHSXEESVSA-N	178.235	0.695	0	40	ACAB	
CN1NC2(CCCC2)NC1=S	197987	WNEQLAKCTQRRFM-UHFFFAOYSA-N	171.269	0.581	0	40	ACAB	
O=Cc1ccc2c(c1)[C@@H](O)NC(=O)O2	1576351	XGQNCIBIEKALCU-MRVPVSSYSA-N	193.158	0.592	0	40	ACAB	
COc1ccc2c(c1)C(=O)NC(=O)C2	2023740	AIDXWJHKQIWYKP-UHFFFAOYSA-N	191.186	0.508	0	40	ACAB	biogenic
O=C1NN=C(O)[C@H]1c1ccccc1	2571739	LVPAFBQXTOAGDR-UHFFFAOYSA-N	176.175	0.772	0	40	ACAB	
COC(=O)/C=C(/C)NC(C)=O	3846670	LZHSHKSQRPIMMV-PLNGDYQASA-N	157.169	0.199	0	40	ACAB	
Cc1nnc(C)n1C	4462431	LPZFPHRTKOOKLX-UHFFFAOYSA-N	111.148	0.432	0	40	ACAB	
CCN(CC)C(=O)c1cc[nH]n1	5634061	UIOHTQSUZMXGHO-UHFFFAOYSA-N	167.212	0.892	0	40	ACAB	
NC(=O)c1nc2ccccc2c(=O)[nH]1	6448937	NEAVOMKVDBRKGY-UHFFFAOYSA-N	189.174	0.022	0	40	ACAB	
COc1ccc([C@@H](N)C(=O)O)cc1O	19437028	UFVHTOWUNQNZHP-MRVPVSSYSA-N	197.190	0.485	0	40	ACAB	
CCN(CC)C(=O)[C@@H]1CSCN1	19483094	JZKHHIOYTUFMFG-ZETCQYMHSA-N	188.296	0.517	0	40	ACAB	in-vitro
CNCC(=O)N(C)c1ccccn1	19814208	NMGYUUWTXRESMX-UHFFFAOYSA-N	179.223	0.264	0	40	ACAB	in-vitro
C[C@H](C(=O)O)N1CCSCC1	19995883	BSIGZMZFMCERQC-ZCFIWIBFSA-N	175.253	0.508	0	40	ACAB	in-vitro
O=Cc1ccc(NCCO)cc1	22003821	XHHQRMOQFIWZKD-UHFFFAOYSA-N	165.192	0.903	0	40	ACAB	
CCCN1CCC[C@@H](O)C1	34467533	AZQRDHDQFFRTTI-MRVPVSSYSA-N	143.230	0.853	0	40	ACAB	in-vitro
C=CC(=O)NCCc1cnc[nH]1	34493454	PDNUJRVEYKRJFO-UHFFFAOYSA-N	165.196	0.254	0	40	ACAB	in-vitro
CC(=O)N1C[C@H]2CCCN[C@H]2C1	34540360	SQSQXLWKABIKHW-BDAKNGLRSA-N	168.240	0.217	0	40	ACAB	
NCCCCCCS(=O)(=O)O	34583111	KIDCLLZBQFQFAZ-UHFFFAOYSA-N	181.257	0.393	0	40	ACAB	
O=C1CCC(=O)c2ncccc2N1	35653061	UQNHEOOEYBDZCM-UHFFFAOYSA-N	176.175	0.997	0	40	ACAB	in-vitro
CCN[C@H](C(=O)O)c1cnn(C)c1	37181195	ZXNQWGDDXPCIFG-ZETCQYMHSA-N	183.211	0.155	0	40	ACAB	
Sc1nnc2cccnn12	38892177	VQBLJOSAQBCAPX-UHFFFAOYSA-N	152.182	0.413	0	40	ACAB	
N[C@@H]1C[C@@H]2C[C@@H](C(=O)O)[C@H]1C2	39066464	FDKRNUDLJGQKFB-BDVNFPICSA-N	155.197	0.444	0	40	ACAB	
C[C@@H]1CNC(=O)[C@H]1C	39476582	IAXUBUNOIDLOLR-UHNVWZDZSA-N	113.160	0.388	0	40	ACAB	
COC(=O)c1cc(N)cnc1C	41042292	AGDNZPUJTMYBPN-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	in-vitro
CN(CCO)CC[C@H]1CCCCN1	42783328	SRXVYTDJFFUQBU-SNVBAGLBSA-N	186.299	0.443	0	40	ACAB	
CN1C(=O)C[C@@H](N)[C@H]1c1cccnc1	62208989	BOXJMJPCKDUFDJ-PSASIEDQSA-N	191.234	0.312	0	40	ACAB	
CS[C@@H](CO)[C@@H](C)N	68577001	HPAAJQUKBGIDMA-UHNVWZDZSA-N	135.232	0.058	0	40	ACAB	in-vitro
OCc1cnn([C@H]2CCOC2)c1	69625098	CZISKWXQDDEJJJ-QMMMGPOBSA-N	168.196	0.337	0	40	ACAB	
CNC(=O)[C@@H](NC)c1cccs1	72417700	OWUVWSSWEIGDHQ-ZETCQYMHSA-N	184.264	0.755	0	40	ACAB	
CC1(NC(=O)[C@@H]2CCCO2)CC1	76017181	SBWGUGMOMCIPRN-ZETCQYMHSA-N	169.224	0.834	0	40	ACAB	
CN1CCCC[C@@H]1COCCO	79390599	AIVKDPHZXPKXHI-SECBINFHSA-N	173.256	0.480	0	40	ACAB	
CN1CCC[C@@H]2CNCC[C@H]21	82406923	KAWCNZLKKVCXSN-RKDXNWHRSA-N	154.257	0.690	0	40	ACAB	in-vitro
O=C(O)Cc1c[nH]ccc1=O	88189867	IKKDNONKIDCTAP-UHFFFAOYSA-N	153.137	0.002	0	40	ACAB	in-vitro
CCn1ncc(C(=O)O)c1F	95098474	OHSXMPHFVYZHKI-UHFFFAOYSA-N	158.132	0.740	0	40	ACAB	
O=C1N[C@@H]2CC[C@@H]2O1	95347556	SWPHEDFPEADJIA-DMTCNVIQSA-N	113.116	0.257	0	40	ACAB	
Cc1nn(C)cc1CN(C)CCCN	96523786	AXPHUHSFLQRCEK-UHFFFAOYSA-N	196.298	0.509	0	40	ACAB	
COCCCN(C)CCn1cccn1	97160109	GLGCLVOFEYTXEB-UHFFFAOYSA-N	197.282	0.851	0	40	ACAB	
N[C@H]1CC[C@H](NC(=O)C2CC2)CC1	100809949	CDIKBRXPAIRDOF-DTORHVGOSA-N	182.267	0.783	0	40	ACAB	
O=C1O[C@@H]2C[C@H]3[C@H]4C[C@H]2[C@H]1[C@@H]3C(=O)O4	104291609	NNGRQEQAWHZMPO-PPOMMRCSSA-N	194.186	0.109	0	40	ACAB	
COCCN1[C@H]2CC[C@H]1CC(O)C2	111214065	PJUJOMQFPHDYRJ-IUCAKERBSA-N	185.267	0.621	0	40	ACAB	
O=C(O)C1=NN[C@H](C(F)(F)F)C1	217738635	PGUBVFPMCYLZSA-VKHMYHEASA-N	182.101	0.351	0	40	ACAB	
Cc1cncc(N2CC[C@@H](O)C2)n1	225221293	NLXLOOWOKKKSSL-MRVPVSSYSA-N	179.223	0.356	0	40	ACAB	
CSCC1(CO)COC1	306483984	QYABJHMHUCVUMK-UHFFFAOYSA-N	148.227	0.358	0	40	ACAB	
CC1(C(=O)N2CCC23COC3)CC1	615921763	JNMWRTXCXZXMGD-UHFFFAOYSA-N	181.235	0.788	0	40	ACAB	
COC(F)(F)[C@H]1CCCN1	618255084	VKCAHYPPZLXCEQ-RXMQYKEDSA-N	151.156	0.978	0	40	ACAB	
C=C(Cl)C(=O)OC	1664994	AWJZTPWDQYFQPQ-UHFFFAOYSA-N	120.535	0.912	0	40	ACAB	biogenic,in-vitro
C[n+]1ccc(C2(C)OCCO2)cc1	1719778	YXNGEXMKUJBFDR-UHFFFAOYSA-N	180.227	0.731	0	40	ACAB	
Cc1cc(=O)c(O)c(N(C)C)o1	1730224	NYRONUWDHYJIKK-UHFFFAOYSA-N	169.180	0.720	0	40	ACAB	
C[C@H]1CCO1	2038831	FZIIBDOXPQOKBP-BYPYZUCNSA-N	72.107	0.795	0	40	ACAB	in-vitro
C1CN[C@@H]([C@H]2CCCO2)C1	3732391	YBVFSMCQBPGSSG-HTQZYQBOSA-N	141.214	0.917	0	40	ACAB	in-vitro
CC[C@@H](C)n1[nH]c(=O)cc1N	4400757	RXDUGOJOOXUICD-RXMQYKEDSA-N	155.201	0.730	0	40	ACAB	in-vitro
NC(=O)CC1=NCCc2ccccc21	4896030	HFAWQWOCJFNGDB-UHFFFAOYSA-N	188.230	0.907	0	40	ACAB	
NCCNC(=O)COc1ccccc1	6282746	QMEYHMGPFYXWNU-UHFFFAOYSA-N	194.234	0.140	0	40	ACAB	
O=C(O)C[S@@](=O)c1ccccc1	17289013	PPAUMJSTRVZNNE-LBPRGKRZSA-N	184.216	0.879	0	40	ACAB	
CCCNC(=O)[C@@H]1CCCCN1	19412814	CUDKXVVKOCEJEY-QMMMGPOBSA-N	170.256	0.655	0	40	ACAB	
Cn1cc(Cn2nccc2N)cn1	19689520	CRHYDULYBNVDBB-UHFFFAOYSA-N	177.211	0.247	0	40	ACAB	
NNc1ncnc2[nH]ccc12	21015095	ISXKAJBUZVKEJP-UHFFFAOYSA-N	149.157	0.244	0	40	ACAB	
Cc1nc(CCO)sc1C(=O)O	36220865	ZDXCDKOYDHPWRU-UHFFFAOYSA-N	187.220	0.685	0	40	ACAB	
Cc1c(N)ncnc1F	39053527	PEXNNBPRBIMCKP-UHFFFAOYSA-N	127.122	0.506	0	40	ACAB	
NC[C@H]1CN(c2ccccc2)CCN1	39115475	MKCNTXJOEJEWRY-JTQLQIEISA-N	191.278	0.424	0	40	ACAB	in-vitro
CC1=CC(C)=NC2=NNC=NN12	49474199	HYHJACXQFRZSPT-UHFFFAOYSA-N	163.184	0.484	0	40	ACAB	
CC[C@@](C)(CO)CN1CC[C@H](O)C1	61712165	VLDARPZOBMMLOB-VHSXEESVSA-N	187.283	0.462	0	40	ACAB	in-vitro
COCc1nc2c(N)cccn2n1	65284178	BWEQLVHFHARVQM-UHFFFAOYSA-N	178.195	0.458	0	40	ACAB	
Nc1ccc(-n2cnnc2)c(O)c1	66111175	WQCAHBCTUGXFMJ-UHFFFAOYSA-N	176.179	0.555	0	40	ACAB	
CC(C)(N)c1nc(C2CC2)cc(=O)[nH]1	71009175	YIZIAYJZKRNCJO-UHFFFAOYSA-N	193.250	0.841	0	40	ACAB	
CC1(C)[C@@H](C(=O)O)CC[C@H]1O	72207078	GGHWLIFCHQALID-PHDIDXHHSA-N	158.197	0.868	0	40	ACAB	
CNC(=O)[C@H](N)C1CCCCC1	77263900	YIFZDPYZBLEARM-MRVPVSSYSA-N	170.256	0.640	0	40	ACAB	
NCCNC(=O)Nc1cccs1	77272350	REYXETMLBGFJST-UHFFFAOYSA-N	185.252	0.828	0	40	ACAB	
Cn1cc(C2(CN)CC2)cn1	82841127	XSBSEGAHTXBRNY-UHFFFAOYSA-N	151.213	0.410	0	40	ACAB	
CN(C)c1nc(CN)c2ccccn12	82883584	HVLJCGWIYFTFKM-UHFFFAOYSA-N	190.250	0.859	0	40	ACAB	
CCO[C@H]1CC(=O)[C@]12CCCO2	95347957	GSYAMIGDGVVWAF-DTWKUNHWSA-N	170.208	0.914	0	40	ACAB	
Nc1cnn2c1OCC1(CC1)C2	98213728	HZQHKQKUNALGJH-UHFFFAOYSA-N	165.196	0.638	0	40	ACAB	
CC1=NN=C(N)C1	100500497	ZOLMLLCTSYPNFL-UHFFFAOYSA-N	97.121	0.123	0	40	ACAB	
O=C(O)C1=C(C(=O)O)[C@@H]2CC[C@@H]1C2	100760146	DVWBKCSKPCZFDE-RFZPGFLSSA-N	182.175	0.882	0	40	ACAB	
Cc1ccnc([S@@](C)=O)n1	144099867	MKVDBJLKCJEUTD-JTQLQIEISA-N	156.210	0.522	0	40	ACAB	
CC[C@H](O)c1ccc2c(N)ncnn12	201888527	MFOYCSUPAPQWLR-QMMMGPOBSA-N	192.222	0.755	0	40	ACAB	
CCOc1cc(CN)nn1C	211498243	IETCPCYBMZSYGP-UHFFFAOYSA-N	155.201	0.278	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@@H]1[C@@H]2C(=O)O	216499222	ADRXIUGRBQVNBG-XZBKPIIZSA-N	155.197	0.444	0	40	ACAB	
Cc1ncc(CNCCC(=O)O)cn1	218771567	GKIVFVIXNXCMDU-UHFFFAOYSA-N	195.222	0.349	0	40	ACAB	
COCCN1CCN[C@H]2CCC[C@@H]21	225715416	JNJVAMNNEYJKDH-UWVGGRQHSA-N	184.283	0.459	0	40	ACAB	
CCCNC(=O)c1cc(N)n(C)n1	408716585	OMTRJVCHFMHAMI-UHFFFAOYSA-N	182.227	0.142	0	40	ACAB	
CCn1ncc2c1C[C@H](C(N)=O)CC2	575422849	CXWWIZUTKOEGSE-SSDOTTSWSA-N	193.250	0.493	0	40	ACAB	
O=C(N[C@@H]1CC[C@@H]1O)c1cscn1	585297712	JAQAFQYTGPDISR-VDTYLAMSSA-N	198.247	0.396	0	40	ACAB	
O[C@@H]1CC[C@H]1n1ccnc1	585298894	QGULLMCUBBDAMD-RNFRBKRXSA-N	138.170	0.579	0	40	ACAB	
CC(=O)N1C[C@@H]2CN(C3CC3)C[C@H]2C1	585383045	YWWFDASXHJJCNA-NXEZZACHSA-N	194.278	0.559	0	40	ACAB	
N[C@H]1COC[C@H]1Oc1ccc(F)cn1	585653117	AEADOIALHAXWAY-JGVFFNPUSA-N	198.197	0.326	0	40	ACAB	
O=C1CC[C@H](COc2cnccn2)N1	585655002	QIHSHISGEQZJQZ-SSDOTTSWSA-N	193.206	0.134	0	40	ACAB	
CC1=C(C)[C@@](C)(N)[C@@]1(C)O	1709965	CHXIILPCVJVNOX-SFYZADRCSA-N	141.214	0.805	0	40	ACAB	
C[C@@H]1CCCC[C@H]1NC(=S)NN	3259271	FOHGZWSUKUQQKG-RNFRBKRXSA-N	187.312	0.903	0	40	ACAB	in-vitro
C=C=CC(=O)OC	5996864	CYKLAQPZTQQBJU-UHFFFAOYSA-N	98.101	0.501	0	40	ACAB	
Cc1n[nH]c(=O)n1-c1cccnc1	15879894	OFJYEVPNPKDNFI-UHFFFAOYSA-N	176.179	0.264	0	40	ACAB	
CCc1c(C)nc2ncnn2c1O	18244383	AAJSICXDGLEASV-UHFFFAOYSA-N	178.195	0.701	0	40	ACAB	
N[C@@H]1CCN2CCC[C@H]12	22923624	NEZWZGLYKBFCQX-RNFRBKRXSA-N	126.203	0.182	0	40	ACAB	in-vitro
CCN1CCC2(CC1)CNCCO2	28521483	CIUZTCQBNBKRID-UHFFFAOYSA-N	184.283	0.461	0	40	ACAB	
C[C@H](N)[C@H](O)Cc1ccccc1	34467467	IQLWJEQETTYONH-WCBMZHEXSA-N	165.236	0.937	0	40	ACAB	in-vitro
Cc1cn2c(n1)CC[C@H](N)C2	36683686	FRZORHXWYZCJLG-ZETCQYMHSA-N	151.213	0.465	0	40	ACAB	in-vitro
CCOC(=O)C(=O)Nc1ccon1	38478339	PJYNXYKROUYIPE-UHFFFAOYSA-N	184.151	0.176	0	40	ACAB	
O=C1N[C@@H]2CC=C[C@H]1C2	39094671	MAXOBECCTHQVBS-NTSWFWBYSA-N	123.155	0.451	0	40	ACAB	
O=C(O)CC[C@@H]1CCNC1	39305636	VQCUMONTEGWEIX-ZCFIWIBFSA-N	143.186	0.461	0	40	ACAB	in-vitro
C[C@@H]1CCC[C@H](O)[C@@H]1N	39331243	SODIDXLDSFHMMZ-DSYKOEDSSA-N	129.203	0.495	0	40	ACAB	
CNc1nc(NC)[nH]c(=S)n1	44787414	CHMAQTWOZLEECT-UHFFFAOYSA-N	171.229	0.618	0	40	ACAB	
N=C(NCCO)NC1CCCC1	50285676	ONGCJDJLOBZSJE-UHFFFAOYSA-N	171.244	0.035	0	40	ACAB	
O=C(O)/C=C/C(=O)NC1CCC1	52208434	WJSUHZJILGDFHX-SNAWJCMRSA-N	169.180	0.296	0	40	ACAB	
Cc1ccc(C(=O)O)c(OCCO)n1	54553307	KLGKRXJNDPFMMV-UHFFFAOYSA-N	197.190	0.459	0	40	ACAB	in-vitro
CCc1sc(N)nc1C(=O)O	59268840	ZDVXVYYCBTZEHO-UHFFFAOYSA-N	172.209	0.986	0	40	ACAB	
COC(=O)[C@@]1(N)CC[C@@H](C)C1	70763934	ZCNQJUIOFGXPTD-HTRCEHHLSA-N	157.213	0.677	0	40	ACAB	
C[C@@H]1CN=C(N2CCNCC2)S1	71373263	BRIRJMBKAISUEE-SSDOTTSWSA-N	185.296	0.383	0	40	ACAB	in-vitro
N[C@@H]1COC[C@H]1Cc1ccncc1	76602723	GOQABVRQHVJBQG-NXEZZACHSA-N	178.235	0.598	0	40	ACAB	
NC[C@H]1CCc2cnoc2C1	82407688	FHLAZHCMMWAMGF-LURJTMIESA-N	152.197	0.738	0	40	ACAB	
c1cnc([C@@H]2CCNCCO2)cn1	82871454	XRMFUGWPWNBPQS-VIFPVBQESA-N	179.223	0.528	0	40	ACAB	
C1CO[C@@H](c2nnn[nH]2)C1	83710213	ZNBBOXSLVTZCDT-SCSAIBSYSA-N	140.146	0.051	0	40	ACAB	
CCOC(=O)/C=C/c1ccnn1C	84148564	KLXDWOCNGSZFPU-SNAWJCMRSA-N	180.207	0.996	0	40	ACAB	
O=C(O)[C@@H]1C(C(F)(F)F)[C@H]1C(=O)O	84249877	JVCIWCGGIJCSHA-LWMBPPNESA-N	198.096	0.580	0	40	ACAB	
O=C(C1CC1)N1CC[C@H]2O[C@H]2C1	95097610	AFQUGFZOWPOSBR-SFYZADRCSA-N	167.208	0.396	0	40	ACAB	
CN1C(=O)CS[C@]12CCCNC2	95221113	QVHYJXOFCNWXQB-QMMMGPOBSA-N	186.280	0.271	0	40	ACAB	
COCC1CC(=O)C1	96032273	HVCHAEYIOCQBQO-UHFFFAOYSA-N	114.144	0.612	0	40	ACAB	
COCCn1cc(O)cn1	96300498	RYYOVTGMZVHKLT-UHFFFAOYSA-N	142.158	0.235	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100025659	AIMKQBORRFFXGP-XAMCCFCMSA-N	198.218	0.906	0	40	ACAB	
CN(C)[C@H]1CC[C@H](N)CC1	100085606	GNGZZWTXFNFCMU-OCAPTIKFSA-N	142.246	0.818	0	40	ACAB	in-vitro
CCN1C[C@@H]2CNC[C@H](C2)C1	103583483	DXHKWPYRKNCYPI-IUCAKERBSA-N	154.257	0.548	0	40	ACAB	
COc1ccc([C@H](C)NN)cc1O	104565751	STAYETUVOCPUQY-LURJTMIESA-N	182.223	0.925	0	40	ACAB	
N#Cc1cn(CCF)nc1[N+](=O)[O-]	143705114	OMIYGZXMINAAFD-UHFFFAOYSA-N	184.130	0.632	0	40	ACAB	
NC[C@@H]1CCCN(CC2CC2)C1=O	217539355	YPYYHSKNKCRTNU-VIFPVBQESA-N	182.267	0.594	0	40	ACAB	
Nc1cncc(C(=O)NCC2CC2)c1	217726711	MZWXXAAMYHOWSD-UHFFFAOYSA-N	191.234	0.804	0	40	ACAB	
Cn1cc(C(=O)[C@@H]2C[C@@H]2C(=O)O)cn1	217827072	VDYHGRRPYAHNNK-RQJHMYQMSA-N	194.190	0.324	0	40	ACAB	
CCCN[C@@H]1CCC[C@H]1N	218887305	OFKZSBUCFPYDLN-HTQZYQBOSA-N	142.246	0.866	0	40	ACAB	
O[C@H]1CC[C@H]1N1CCCCC1	238698592	AARCBAFIFAIUQR-BDAKNGLRSA-N	155.241	0.996	0	40	ACAB	
C[C@@]12CC[C@@H](O)[C@@H](CN1)C2	252493393	NBFJGLBJKQMASU-PRJMDXOYSA-N	141.214	0.509	0	40	ACAB	
Cn1ncc2c1C[C@@H](C(=N)N)CC2	575424799	NQSOLAJFBZBWAS-LURJTMIESA-N	178.239	0.461	0	40	ACAB	
O=C1CC[C@H](COc2ccccn2)N1	585654282	GMLJTFQHCRRSLC-MRVPVSSYSA-N	192.218	0.739	0	40	ACAB	
COC(=O)C=C(C)N	1857627282	XKORCTIIRYKLLG-UHFFFAOYSA-N	115.132	0.022	0	40	ACAB	
C[C@@H]1OC(C)(C)NC1=O	1665399	KTJRPRZOBUEZNL-BYPYZUCNSA-N	129.159	0.257	0	40	ACAB	
O=c1[nH]c2c(c(=O)[nH]1)CCCCC2	1757939	PXILTEYPVYROAH-UHFFFAOYSA-N	180.207	0.332	0	40	ACAB	
ON[C@H]1CCCC[C@@H]1NO	3096944	CALCNVTWOXTNMF-WDSKDSINSA-N	146.190	0.255	0	40	ACAB	
O=C(O)C[C@@H]1C[C@H](O)CCC1=O	5495693	ZLBXZKRFLLHPND-NTSWFWBYSA-N	172.180	0.191	0	40	ACAB	
CCCCN(C)C(=O)[C@@H]1CCCN1	11754502	APCTZHMAWOWWSQ-VIFPVBQESA-N	184.283	0.997	0	40	ACAB	
Cc1ncccc1S(=O)(=O)O	14983284	PHRNISIZSLWXBY-UHFFFAOYSA-N	173.193	0.637	0	40	ACAB	
C=Cn1ccc([N+](=O)[O-])n1	18800390	ARLVGHVUSITOJB-UHFFFAOYSA-N	139.114	0.892	0	40	ACAB	
N[C@H](CC(=O)O)c1ccncc1	19483329	HELGKMIKUOPFTO-SSDOTTSWSA-N	166.180	0.556	0	40	ACAB	
C[C@@H]1CN(C2CC2)C[C@@H]1N	20775028	KJSCOXHVQCIXQY-SVRRBLITSA-N	140.230	0.428	0	40	ACAB	in-vitro
NC(=O)N1CCCC[C@H]1C(=O)O	21963815	KCJLRFHHXHXALS-YFKPBYRVSA-N	172.184	0.004	0	40	ACAB	in-vitro
OCc1ncn2ccccc12	24727802	UBSCRHULDXXNCV-UHFFFAOYSA-N	148.165	0.827	0	40	ACAB	in-vitro
COC(=O)[C@@H]1OC1(C)C	33944483	NAQGOYHXFOHGHQ-BYPYZUCNSA-N	130.143	0.337	0	40	ACAB	
C[C@@H]1CNCCN1C(=O)c1ccco1	34076322	ICJBMXSDFQGXKZ-MRVPVSSYSA-N	194.234	0.714	0	40	ACAB	
Nc1cccc2c1S(=O)(=O)CC2	34188483	KIEQGEBGYOOELD-UHFFFAOYSA-N	183.232	0.599	0	40	ACAB	
CC(=S)NCC(=O)O	34286879	MOPCBCAABYPLOC-UHFFFAOYSA-N	133.172	0.008	0	40	ACAB	in-vitro
CCNC(=O)N[C@@H]1CCCNC1	36949278	LVRXBAMYWHSMJS-SSDOTTSWSA-N	171.244	0.058	0	40	ACAB	
O=C(O)CC(F)F	37755958	SHJWFIDAWODQSR-UHFFFAOYSA-N	110.059	0.726	0	40	ACAB	
COC(=O)[C@@H]1CCCN(C(C)=O)C1	38539973	OWSGPYSADALYKH-MRVPVSSYSA-N	185.223	0.418	0	40	ACAB	
COc1ccc2nc(C(=O)O)cn2n1	38950698	FUDZICOSKNAQFR-UHFFFAOYSA-N	193.162	0.436	0	40	ACAB	
COC(=O)c1cc(OC)cc[n+]1[O-]	39349044	QCDPNIZGBUJNPP-UHFFFAOYSA-N	183.163	0.115	0	40	ACAB	
OCc1cnn(CC(F)(F)F)c1	40544227	UJYFXPDZQGCXPH-UHFFFAOYSA-N	180.129	0.938	0	40	ACAB	in-vitro
COc1ccc2c(=O)cn[nH]c2c1	45166746	FUFVKEWWUMEGRO-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	
CC(C)N1C[C@@H]2C[C@H](C1)C2N	47845160	OGAACZCNAIYNIN-JVHMLUBASA-N	154.257	0.674	0	40	ACAB	
NCCn1c(S)nnc1C1CC1	68576213	PUKTXTGLXSFHLJ-UHFFFAOYSA-N	184.268	0.403	0	40	ACAB	in-vitro
CC(C)(C)C1=NN[C@@H](NN)SC1	71606530	HFRJYWFGVBCCDA-ZCFIWIBFSA-N	188.300	0.472	0	40	ACAB	
C[C@H](N)[C@@H](C)CC(=O)N(C)C	72208156	WHOFVPGJKMHRJV-BQBZGAKWSA-N	158.245	0.448	0	40	ACAB	
COC(=O)COCc1cccc(N)c1	72210084	WKALVKNHVKZGHF-UHFFFAOYSA-N	195.218	0.958	0	40	ACAB	
Cc1cc(=O)c(OCC(=O)O)c[nH]1	72220567	SCQNBUYEZVAZNS-UHFFFAOYSA-N	183.163	0.147	0	40	ACAB	
CNc1cc([C@H]2CCNC2)nc(C)n1	72344495	XHXVDPDPJDTPTH-QMMMGPOBSA-N	192.266	0.904	0	40	ACAB	
Cc1nc(C)n(O)c1C(=O)O	75394476	MSRBSDVNIWRKQU-UHFFFAOYSA-N	156.141	0.435	0	40	ACAB	
CNC[C@@H]1CCC[C@H]1O	75523352	GQIAIEOURDZWHB-NKWVEPMBSA-N	129.203	0.367	0	40	ACAB	in-vitro
O=Cc1nnc2n1CCCCC2	82403535	VWPKBBQSTTXHQH-UHFFFAOYSA-N	165.196	0.817	0	40	ACAB	
O=S1(=O)CCc2ccccc2N1	83275540	SFUUSVZJOLXBIB-UHFFFAOYSA-N	183.232	0.984	0	40	ACAB	
Nc1ccc2ncc(C(=O)O)cc2n1	84308572	HMOXPMFGZPBQON-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
COC[C@H]1CC[C@@H]1N	87935290	NSUHDXDXMDDKGW-RITPCOANSA-N	115.176	0.370	0	40	ACAB	in-vitro
O=C1CNc2nccc(C(=O)O)c2N1	95096751	GUYITOSKIJFFPW-UHFFFAOYSA-N	193.162	0.144	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@H](O)C1	95635138	PEOQPQHZHDFVIL-BQBZGAKWSA-N	158.197	0.711	0	40	ACAB	in-vitro
O=c1[nH]c2ncnc(Cl)c2[nH]1	95761097	DCOLIWSXJIHGOF-UHFFFAOYSA-N	170.559	0.300	0	40	ACAB	in-vitro
C1CC1CN1CC[C@@H]2CNC[C@@H]2C1	96246231	KXNQMMJUPRUUGC-GHMZBOCLSA-N	180.295	0.938	0	40	ACAB	
COC(=O)C[C@H]1[C@@H]2C[C@H]3[C@@H](C2=O)[C@H]13	103009392	ZCPMHACPPFBFPN-DPNYYRAHSA-N	180.203	0.631	0	40	ACAB	
CON(C)C(=O)[C@H]1CCC(=O)C1	107270265	DHFFXBUMUIIWNB-LURJTMIESA-N	171.196	0.375	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@H]1C(=O)O	138376618	WPMICURRLLIGEI-PHDIDXHHSA-N	172.180	0.660	0	40	ACAB	
CC[C@H](C(=O)O)n1cc(CF)nn1	225808688	OYFUYUWMVWWXGS-ZCFIWIBFSA-N	187.174	0.783	0	40	ACAB	
CN1CCCN([C@@H]2CCC[C@H]2O)CC1	226277265	LHHBXEOFABPUQJ-GHMZBOCLSA-N	198.310	0.537	0	40	ACAB	
OCC12C[C@@H]3CC(C[C@H](C3)C1)N2	238706109	PTDQLWXYBHYDSB-DKEVHCRPSA-N	167.252	0.899	0	40	ACAB	in-vitro
CCn1nc(C)c(CC(=O)O)c1F	238853520	JSMMSTDJEUASBT-UHFFFAOYSA-N	186.186	0.978	0	40	ACAB	
COCC[C@H]1C[C@@H](C)OC1=O	575424230	XKKMRGBDVTTWES-RQJHMYQMSA-N	158.197	0.975	0	40	ACAB	
Cn1cnc(NCC2CC2)cc1=O	656106962	DLZZUVZVBLETRK-UHFFFAOYSA-N	179.223	0.602	0	40	ACAB	
Cc1nnsc1C(=O)N(C)C	1401781	ZNADJCXSRLQLRF-UHFFFAOYSA-N	171.225	0.548	0	40	ACAB	
CC(=O)C[C@@H](C)O	1558560	PCYZZYAEGNVNMH-SCSAIBSYSA-N	102.133	0.346	0	40	ACAB	
CC[C@](N)(C(=O)O)C(C)C	1669707	ZREHYDMEQQDRGS-SSDOTTSWSA-N	145.202	0.835	0	40	ACAB	in-vitro
CC(=O)Nc1cc(N)cc(C(=O)O)c1	1707015	SETVYNZSWPLKAO-UHFFFAOYSA-N	194.190	0.925	0	40	ACAB	
C[C@H]1COC[C@H](C)OCO1	1871770	IRRABYCEHSEWRH-BQBZGAKWSA-N	146.186	0.784	0	40	ACAB	
O=C1CC[C@@]2(C(=O)O)SCCN12	2619075	KUQNZOVOMLCCNA-ZETCQYMHSA-N	187.220	0.137	0	40	ACAB	in-vitro
Cc1ccn(C[C@@H](C)N)n1	4519995	ISXYLDXKTNOIBN-ZCFIWIBFSA-N	139.202	0.539	0	40	ACAB	
CCOc1nc(N)c2nc[nH]c2n1	5607333	KIEBAXZTHIOTLA-UHFFFAOYSA-N	179.183	0.334	0	40	ACAB	
CNC(=O)CNC(=O)c1ccccc1	7736474	JJFFVOGHOGCISB-UHFFFAOYSA-N	192.218	0.162	0	40	ACAB	
COCCO[C@@H]1CCCNC1	14631547	WHQOIXYNVRFCJC-MRVPVSSYSA-N	159.229	0.401	0	40	ACAB	in-vitro
COc1cc([C@H](O)[C@H](C)O)ccc1O	15112849	PZKYCBMLUGVAGH-QUBYGPBYSA-N	198.218	0.815	0	40	ACAB	biogenic,in-vitro
Cc1ccc(C(=O)NCCN)cc1F	15583187	PLPAERDCLFRFCH-UHFFFAOYSA-N	196.225	0.823	0	40	ACAB	
CC(C)NC(=O)[C@H]1CCCNC1	19413427	MQGOGOIJRYXDQI-QMMMGPOBSA-N	170.256	0.511	0	40	ACAB	
CC[C@H](C)N1C(=O)C=CC1=O	19972270	MWASMIDVYJKRKQ-LURJTMIESA-N	153.181	0.710	0	40	ACAB	in-vitro
CNC(=O)c1ccc(C=O)cc1	20281277	PUQLPZUXDZETND-UHFFFAOYSA-N	163.176	0.859	0	40	ACAB	
N[C@H]1CCC[C@H]1N1CCOCC1	23069244	FBNNRVHRAAGBMX-DTWKUNHWSA-N	170.256	0.198	0	40	ACAB	
CC[C@](C)(OC)C(=O)OC	30769404	PDWYLKIRWBBQJM-ZETCQYMHSA-N	146.186	0.975	0	40	ACAB	
C1CNC[C@@H](c2nnc3n2CCC3)C1	32627471	PLXWEVMKYRZMMI-QMMMGPOBSA-N	192.266	0.691	0	40	ACAB	in-vitro
CC(C)NC(=S)N(C)C	35082144	XGXHCVJTILIBIQ-UHFFFAOYSA-N	146.259	0.831	0	40	ACAB	in-vitro
CCCN[C@H]1CC(=O)N(C(C)C)C1=O	36850843	GFKQJIZVNYZKGS-QMMMGPOBSA-N	198.266	0.522	0	40	ACAB	in-vitro
Cc1ccccc1[C@H](N)CO	36949474	WBOFHSAPFDGCGW-SECBINFHSA-N	151.209	0.987	0	40	ACAB	in-vitro
CC(C)n1cnc(N)n1	37730084	MYXSAVAFEFCDKG-UHFFFAOYSA-N	126.163	0.441	0	40	ACAB	
CN[C@H](C(N)=O)c1ccc(F)cc1	37855894	LVXSYHKHTJGBHN-QMMMGPOBSA-N	182.198	0.572	0	40	ACAB	
c1ccc(C[C@@H]2CNCCN2)nc1	39952434	BNVDJCJTNXGSDK-SNVBAGLBSA-N	177.251	0.186	0	40	ACAB	
CC(C)(C)[C@]12CNC[C@H]1N(C(=O)O)C2	40442998	HXNWJZRXSLTGFK-XCBNKYQSSA-N	198.266	0.984	0	40	ACAB	
OCCCCNC1CC1	43445259	SGVSGIKGXAFXQZ-UHFFFAOYSA-N	129.203	0.511	0	40	ACAB	in-vitro
CCCc1nc(CCN)c[nH]1	62716580	BZOGRWQAECSWHA-UHFFFAOYSA-N	153.229	0.863	0	40	ACAB	
C1CN[C@@H]([C@@H]2CCOC2)C1	69841597	DALDPSNAIPWHRA-HTQZYQBOSA-N	141.214	0.775	0	40	ACAB	
C[C@H]1C[C@H](CN)CCO1	69857847	KNCAVDCDYJAUJB-NKWVEPMBSA-N	129.203	0.760	0	40	ACAB	in-vitro
CC[C@H](O)[C@H]1CCCNC1	72208969	BKPBAUVSSIWBHM-YUMQZZPRSA-N	143.230	0.757	0	40	ACAB	
CN1CCC[C@@]12CCCNC2	82406864	FOUJBNXTNMXZIX-SECBINFHSA-N	154.257	0.834	0	40	ACAB	
CC1CCN([C@@H]2CNC[C@H]2O)CC1	82524038	XMWNNWUOGTYCSF-NXEZZACHSA-N	184.283	0.051	0	40	ACAB	
O=C(O)c1cc(OC2COC2)ccn1	85652904	BXCXFFAXHOTGMS-UHFFFAOYSA-N	195.174	0.557	0	40	ACAB	
Cc1cnc2c(c1)NC(=O)CN2C	86160801	WMFJJQZKLKTSPY-UHFFFAOYSA-N	177.207	0.778	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]2CC[C@H]1N2	95704853	PZYIEJIXPMWKPS-BIIVOSGPSA-N	169.224	0.690	0	40	ACAB	
COC(=O)c1ncccc1CO	95764021	CYHLZFVNJWXQOT-UHFFFAOYSA-N	167.164	0.361	0	40	ACAB	
CCOC(=O)c1cc(C(=O)OC)[nH]n1	98212405	UILKFZKLJLAGQW-UHFFFAOYSA-N	198.178	0.373	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H](N)C1	100009774	RLWYQPWCTNGHEF-IZLXSQMJSA-N	143.186	0.287	0	40	ACAB	
C[C@H](F)CCN	107272620	LMRNCVNWJNBQNO-BYPYZUCNSA-N	91.129	0.693	0	40	ACAB	in-vitro
NC(=O)Cc1cc(O)cc(O)c1	115367756	PGXUFOSNLJVHBH-UHFFFAOYSA-N	167.164	0.126	0	40	ACAB	biogenic,in-vitro
CNC(=O)c1cn(C)nc1C(F)F	205306010	JMKDFRWWBJNBDK-UHFFFAOYSA-N	189.165	0.717	0	40	ACAB	
N[C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)O	212958990	GTRUFTQABLIOLT-DBRKOABJSA-N	155.197	0.444	0	40	ACAB	
Cn1cc2c(n1)CC[C@H]2CO	225796097	IXMWLFLNNYRYNU-LURJTMIESA-N	152.197	0.442	0	40	ACAB	
Cn1c(O)ccnc1=S	255003824	BMJDWXIJHBBANB-UHFFFAOYSA-N	142.183	0.855	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@](F)(CF)CN1	396498041	STKGPHQZSOWVAK-XPUUQOCRSA-N	193.193	0.589	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C(=O)O	575441063	RXZSSYSIFDFUFX-ULAWRXDQSA-N	198.218	0.906	0	40	ACAB	
NC(=O)c1ccc(-n2ccnc2)cc1	405312	VEKNMVRNEBNHNU-UHFFFAOYSA-N	187.202	0.971	0	40	ACAB	in-vitro
CC(C)CCNC(=O)OCCO	1676567	SXAJUWMKAFUQJU-UHFFFAOYSA-N	175.228	0.751	0	40	ACAB	
CCC[C@@H](O)[C@H](N)CC	1759076	LXHUAPWNXDAINJ-RNFRBKRXSA-N	131.219	0.885	0	40	ACAB	
Cc1nn(C)cc1CCC(=O)O	2538723	CMOMJMNYQSUZIP-UHFFFAOYSA-N	168.196	0.746	0	40	ACAB	in-vitro
NCCSC1=NCCS1	3641913	DPBVZVBWIWUUBT-UHFFFAOYSA-N	162.283	0.781	0	40	ACAB	
CC1CCN(C(=O)c2nc[nH]n2)CC1	6755589	ZTNGVSOYCIXWMI-UHFFFAOYSA-N	194.238	0.677	0	40	ACAB	
CCNC(=O)C(=O)N[C@@H](C)CC	9994488	KEGRTVXXRPFKQA-LURJTMIESA-N	172.228	0.037	0	40	ACAB	
COCCNCCc1ccccn1	20049643	ZJESPSSPOCSRRK-UHFFFAOYSA-N	180.251	0.860	0	40	ACAB	
CC1CCN(C(=O)C(=O)O)CC1	20184933	RKEQULRMXKXQCT-UHFFFAOYSA-N	171.196	0.330	0	40	ACAB	in-vitro
NCCC[C@H]1CCCNC1	22015065	PBOHQKOPNYAQIX-QMMMGPOBSA-N	142.246	0.725	0	40	ACAB	
O=NN1CCC[C@@H]1C(=O)O	22065339	WLKPHJWEIIAIFW-SCSAIBSYSA-N	144.130	0.217	0	40	ACAB	endogenous,in-man
C1CO[C@H]2CNCC[C@@H]2C1	24181102	XCCBYRSOLRFOLO-YUMQZZPRSA-N	141.214	0.775	0	40	ACAB	in-vitro
NC(=O)CCCCCO	27998029	DEYMOQSHMQAAFX-UHFFFAOYSA-N	131.175	0.024	0	40	ACAB	
CNC(=O)c1nc2ccccc2[nH]1	34060787	BNKPEARIAKLLAY-UHFFFAOYSA-N	175.191	0.923	0	40	ACAB	
OCCCc1ccncn1	39052425	GCCDNYUPSADJJO-UHFFFAOYSA-N	138.170	0.402	0	40	ACAB	in-vitro
Cc1cncn1CC(=O)O	39320988	FQLFGQKWJNALEN-UHFFFAOYSA-N	140.142	0.276	0	40	ACAB	in-vitro
O=c1ccccn1C1CCNCC1	41630258	BUVUMZCYOKVAEC-UHFFFAOYSA-N	178.235	0.773	0	40	ACAB	
CN(CC1CCOCC1)[C@H]1CCNC1	42783326	HCHMGRIRFKWHEZ-NSHDSACASA-N	198.310	0.707	0	40	ACAB	in-vitro
O=C(O)/C=C/[C@@H]1CCOC1	44201257	KMUGSVLWKSIBEG-UGQQDIOTSA-N	142.154	0.664	0	40	ACAB	
Cc1nnc(NC(=O)N(C)C)s1	59475036	ZTUNEEXWCMQMBY-UHFFFAOYSA-N	186.240	0.940	0	40	ACAB	
N[C@H]1CCOc2c(F)cccc2[C@@H]1O	62567977	SBZXBOKIPOOYQS-IUCAKERBSA-N	197.209	0.969	0	40	ACAB	
C[C@H]1CC[C@@H](N(C)C)CN1	62948605	DUAQLYZIXCQCFG-JGVFFNPUSA-N	142.246	0.689	0	40	ACAB	
CC(C)N1CCNC[C@@H]1CCO	66054484	PVHFBMLZMPINQS-VIFPVBQESA-N	172.272	0.051	0	40	ACAB	
C[C@H](NCC(=O)O)c1cnccn1	70024885	IXBCWYQXQSISRJ-LURJTMIESA-N	181.195	0.212	0	40	ACAB	
CCN1CC(C(=O)O)C1	70569651	IQSLFTXFNOGVKK-UHFFFAOYSA-N	129.159	0.023	0	40	ACAB	in-vitro
Cc1cc(N)cc(=O)[nH]1	71255546	YSHIXXHBMJEWGK-UHFFFAOYSA-N	124.143	0.266	0	40	ACAB	
O[C@H]1CCN[C@H](C(F)(F)F)C1	71624563	MNFGDTYUQGCQBE-WHFBIAKZSA-N	169.146	0.662	0	40	ACAB	in-vitro
CCN(CCO)[C@@H]1CCCN(C)C1	79405943	QQKSWQCZRSZDFT-SNVBAGLBSA-N	186.299	0.395	0	40	ACAB	
Cc1cc([C@H](C)N)ncn1	82410772	JGCPUWGWTIOKGM-LURJTMIESA-N	137.186	0.805	0	40	ACAB	
Cc1cnc([C@@H]2CNCCO2)[nH]1	82852928	SJKULWSGUOWNMN-ZETCQYMHSA-N	167.212	0.379	0	40	ACAB	
FC(F)(F)CN1C[C@@H]2CNC[C@H]2C1	88288066	PZGIVVFNSCCVNZ-BQBZGAKWSA-N	194.200	0.700	0	40	ACAB	
O=C1CSC(=O)N1[C@H]1CCNC1	96034704	NSMFKWBTMPTRPZ-YFKPBYRVSA-N	186.236	0.044	0	40	ACAB	
NNC12CC(C(F)(F)F)(C1)C2	96299251	UOZVVLOLDLAKNL-UHFFFAOYSA-N	166.146	0.935	0	40	ACAB	
OC1C[C@H]2CC[C@H](C1)C2O	225755859	VOUODIOMTOZRDO-INFAEJQFSA-N	142.198	0.528	0	40	ACAB	
CCCCCCNC(=O)C(=O)NC	308145381	AAHWGRPIGTXWED-UHFFFAOYSA-N	186.255	0.429	0	40	ACAB	
NCc1cncc(N2CCCC2=O)c1	409421773	HTOMBEJNNXEDDO-UHFFFAOYSA-N	191.234	0.667	0	40	ACAB	
CCNC[C@@H]1C[C@H]1C(=O)OCC	685937179	LLACIVUBYMFWLU-JGVFFNPUSA-N	171.240	0.795	0	40	ACAB	
COc1nc(N)nc(C2CC2)n1	76639	CIPMQUDTRNJWHR-UHFFFAOYSA-N	166.184	0.340	0	40	ACAB	
NNc1ccc(CO)cc1	901891	BBJOGQWGYPHPCA-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	in-vitro
CC[C@@H](C)[C@H](NC=O)C(=O)O	1576286	IONXXIKCTQHZNC-RITPCOANSA-N	159.185	0.232	0	40	ACAB	endogenous,in-vitro
CC[C@H](C)NC(=O)/C=C/C(=O)O	1685972	VAAVFCMZCPYORB-OVCGOVNKSA-N	171.196	0.542	0	40	ACAB	
CCCCNC(=S)N(C)N	3258292	UCHWVZFMSFKPTL-UHFFFAOYSA-N	161.274	0.467	0	40	ACAB	
O=c1[nH]c2cc3c(cc2[nH]1)OCCO3	4983305	SQSJWLIAQRHDQZ-UHFFFAOYSA-N	192.174	0.627	0	40	ACAB	
COC(=O)c1c(O)c[nH]c1C	5023212	IUGQOOPLYYESJT-UHFFFAOYSA-N	155.153	0.815	0	40	ACAB	
CC(C)NN1C(=S)NNC1(C)C	5294409	GSFNDGCUVGIOIM-UHFFFAOYSA-N	188.300	0.330	0	40	ACAB	
CCC(=O)[C@H]1CCOC1=O	5498028	NMBNELUCVZVUCO-RXMQYKEDSA-N	142.154	0.529	0	40	ACAB	
CCO[C@@H](C)COC(C)=O	5860512	KBGLIBWPBYLNNK-LURJTMIESA-N	146.186	0.975	0	40	ACAB	
C[C@](CN)(Cc1ccco1)C(=O)O	11979357	NDNCXLVHJKYUNN-SECBINFHSA-N	183.207	0.872	0	40	ACAB	in-vitro
CC[C@H](C(N)=O)n1cc(Cl)cn1	12398424	XXJFZGKYPUFKJP-ZCFIWIBFSA-N	187.630	0.973	0	40	ACAB	
NCc1ccc(OCC(N)=O)cc1	12505263	YVPJXVQVMWXILL-UHFFFAOYSA-N	180.207	0.009	0	40	ACAB	in-vitro
OCc1n[nH]nc1-c1ccccc1	16957744	ZNVLCCLHMSMGAT-UHFFFAOYSA-N	175.191	0.964	0	40	ACAB	
CC(C)(O)CNCC(C)(C)O	17401642	DVEACQFCGKZRJO-UHFFFAOYSA-N	161.245	0.118	0	40	ACAB	in-vitro
CN(C)NCCCCCNN(C)C	19167594	BDKJMFBJCMBWTB-UHFFFAOYSA-N	188.319	0.289	0	40	ACAB	
COCCOCCCCN	19396319	RRJBLJLXPZKMPV-UHFFFAOYSA-N	147.218	0.388	0	40	ACAB	in-vitro
c1cc(-c2nn3cnnc3s2)n[nH]1	20606033	HOGDRYKEQHBTOY-UHFFFAOYSA-N	192.207	0.576	0	40	ACAB	
C[C@H](NC(=O)C1CCCC1)C(=O)O	21951982	WLHVFWMGYCZXDM-LURJTMIESA-N	185.223	0.766	0	40	ACAB	in-vitro
COc1ccncc1S(C)(=O)=O	21982034	HAOCTZQYDMYMCJ-UHFFFAOYSA-N	187.220	0.494	0	40	ACAB	
O=Cn1ncc2ccncc21	24409964	UBFPWXQKMGWUKH-UHFFFAOYSA-N	147.137	0.470	0	40	ACAB	
CNC[C@H](N)Cc1ccccc1	34124458	REGVHZUNENZGJG-SNVBAGLBSA-N	164.252	0.776	0	40	ACAB	in-vitro
C[C@@H]1CN(C(=O)NC2CC2)C[C@@H](C)O1	36393493	ZYYKTRYCJQTMAN-HTQZYQBOSA-N	198.266	0.968	0	40	ACAB	
Cc1cc(C)c(C=O)c(=O)[nH]1	38541152	KQWMWTJSEYNCBC-UHFFFAOYSA-N	151.165	0.804	0	40	ACAB	
N=C(N)c1ccc(N)cc1F	39088536	SKPGSWSJRRXEBA-UHFFFAOYSA-N	153.160	0.692	0	40	ACAB	
CC[C@@]1(C)O[C@@H]1C(=O)OC	39340082	HTSLJNQJVVFIQA-IYSWYEEDSA-N	144.170	0.727	0	40	ACAB	
Cc1cn(C)c(CO)n1	39341430	PUSRNHMKIQVRHH-UHFFFAOYSA-N	126.159	0.221	0	40	ACAB	
O=C(NC1CCCC1)c1cnn[nH]1	70227468	KRTYDZQSVYBDGU-UHFFFAOYSA-N	180.211	0.477	0	40	ACAB	
O=C(O)[C@H]1Cc2ccc(O)cc2O1	70453243	VOMGDTBLGJJUAA-MRVPVSSYSA-N	180.159	0.780	0	40	ACAB	
Cn1c(C=O)nc2ncccc21	79062092	SYNGMNQXTCULHW-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
COC[C@H](O)C1(CN)CCCC1	85396569	XBEFDZHUSYDLDK-QMMMGPOBSA-N	173.256	0.513	0	40	ACAB	
Cc1nc(N)c[nH]1	100380718	JPJMLQRVGZBWPD-UHFFFAOYSA-N	97.121	0.300	0	40	ACAB	
OC[C@@H]1C[C@@H]2C[C@@H]1C1(C2)OCCO1	102960364	DGLHNVSVAYWFEH-VGMNWLOBSA-N	184.235	0.768	0	40	ACAB	
CC1OCc2nonc2CO1	196209425	ADVFXGNKIIQNHP-UHFFFAOYSA-N	156.141	0.462	0	40	ACAB	
CNC[C@@H](C)F	211586347	DQDVZNUXKBPVFN-SCSAIBSYSA-N	91.129	0.564	0	40	ACAB	
CC[C@H]1C[C@@H](OCCOC)CN1	217863522	PSWNGXXHQDIKHI-DTWKUNHWSA-N	173.256	0.790	0	40	ACAB	
O=C(O)[C@H]1CCC(F)(F)CO1	219442087	QVMJWPBLYLFYHW-SCSAIBSYSA-N	166.123	0.885	0	40	ACAB	
O=C(O)[C@@]12CC[C@H]1CNC2	238854985	QAEZUUMPFWMZRI-CAHLUQPWSA-N	141.170	0.071	0	40	ACAB	in-vitro
Cn1ccc(CN2CCSCC2)n1	335520726	ITOMLDIYQIBXFG-UHFFFAOYSA-N	197.307	0.969	0	40	ACAB	
O=C1CC[C@@H](COc2cnccn2)N1	585655003	QIHSHISGEQZJQZ-ZETCQYMHSA-N	193.206	0.134	0	40	ACAB	
CC(=O)c1cnc2nc(N)nn2c1C	950757562	VDIUOAKYMSZONS-UHFFFAOYSA-N	191.194	0.218	0	40	ACAB	
CN1[C](C(C)(C)C)NCC1=O	1560406157	ARSGCBDCASMUAB-UHFFFAOYSA-N	155.221	0.584	0	40	ACAB	
OC[C]1CCCC[C@H]1CO	1560410848	RMBQJUZMGBBNMJ-ZETCQYMHSA-N	143.206	0.736	0	40	ACAB	
COc1nc(N)nc(SC)n1	1042845	JVXNIDYFWMDGTE-UHFFFAOYSA-N	172.213	0.184	0	40	ACAB	
CCCCN(C)C=O	1698908	MCZIJQYYIXXDDA-UHFFFAOYSA-N	115.176	0.875	0	40	ACAB	
CCNc1nc(C)nc(OC)n1	2018448	OYUFSQBBGSLPTL-UHFFFAOYSA-N	168.200	0.620	0	40	ACAB	
Fc1cnc(N2CCNCC2)nc1	2569372	GXXFECFLKWGTNP-UHFFFAOYSA-N	182.202	0.025	0	40	ACAB	in-vitro
CC[C@H](O)[C@H](C)O	3172326	XLMFDCKSFJWJTP-WHFBIAKZSA-N	104.149	0.138	0	40	ACAB	in-vitro
OCCNC[C@@H]1C[C@H]2C=C[C@@H]1C2	4454480	VVQJETZGBWTNJT-AEJSXWLSSA-N	167.252	0.781	0	40	ACAB	
C[C@H]1CO[C@@H](C)O1	6037906	ROSFUFIOLRQOON-CRCLSJGQSA-N	102.133	0.768	0	40	ACAB	endogenous,in-man
COC(=O)CC(C)(C)O	12153755	JNURPEZKOSMRMZ-UHFFFAOYSA-N	132.159	0.320	0	40	ACAB	in-vitro
C[C@@H]1CC2(CC[C@H]1O)OCCO2	17187509	LCTPUJDUSKCUMZ-HTQZYQBOSA-N	172.224	0.910	0	40	ACAB	
COCCOc1cccc(C(=N)N)c1	19505005	AFBGLRWMSLNXIA-UHFFFAOYSA-N	194.234	0.996	0	40	ACAB	in-vitro
CCN[C@@H](C)COC	19905038	ZLDAYYMUMZNMCC-LURJTMIESA-N	117.192	0.631	0	40	ACAB	in-vitro
O=C(O)[C@@]12CC[C@@H](CN1)C2	20284279	HKUIKOCWQUWKQK-VDTYLAMSSA-N	141.170	0.213	0	40	ACAB	
CN(C)Cc1cc(N)[nH]n1	26511515	OUPDPRBBXCQCRZ-UHFFFAOYSA-N	140.190	0.054	0	40	ACAB	
CSCC[C@H](N)[P@](C)(=O)O	31861403	OUQYPJOGYALLBV-RXMQYKEDSA-N	183.213	0.925	0	40	ACAB	in-vitro
Cn1ncc(C(N)=O)c1Cl	34214585	CCZSYYBYKAUXNW-UHFFFAOYSA-N	159.576	0.172	0	40	ACAB	
C[C@H](N)c1nnc2ncccn12	36827924	PJGHWNLFALHMCN-YFKPBYRVSA-N	163.184	0.144	0	40	ACAB	in-vitro
CNC1CCC(NC(C)=O)CC1	37507288	LWVNJCHQJBWIKU-UHFFFAOYSA-N	170.256	0.653	0	40	ACAB	in-vitro
CC1=NN=C(N2CCNCC2)SC1	38478392	UMFZOJLAVOSHQH-UHFFFAOYSA-N	198.295	0.370	0	40	ACAB	
COC[C@H](C)CO	50888627	VBZDXGATDYLXEZ-RXMQYKEDSA-N	104.149	0.261	0	40	ACAB	in-vitro
COc1ccc(N)cc1-n1cnnc1	54405049	ZODIPVCPWOIOGC-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
C[S@@](=O)c1cc(Cl)ncn1	71863623	QDRURMWVYNFDNE-JTQLQIEISA-N	176.628	0.867	0	40	ACAB	
O=C(O)CC1(c2cn[nH]n2)CC1	74336827	JPPXKJAOAXSRFC-UHFFFAOYSA-N	167.168	0.311	0	40	ACAB	
CCNC(=O)c1cncc(N)c1	77261631	JXOCJNVGHMKPKO-UHFFFAOYSA-N	165.196	0.414	0	40	ACAB	
NC(=S)c1cnccc1N	82046691	UGFYAEGCZZVYQS-UHFFFAOYSA-N	153.210	0.298	0	40	ACAB	
CN(C)c1cc(C(=O)O)c(N)cn1	82058075	PEXVJBCQKQZYOI-UHFFFAOYSA-N	181.195	0.428	0	40	ACAB	
CC(C)(C)c1c(O)n[nH]c1CO	90728423	UJRKYOQHTFEVTF-UHFFFAOYSA-N	170.212	0.905	0	40	ACAB	
O=Cc1ccncc1N1CCOCC1	95081236	VNWTYVDQSBOYAB-UHFFFAOYSA-N	192.218	0.731	0	40	ACAB	
O=C1NN=C2CCC[C@@H]12	100127874	UTEFKCWEZRGVOK-SCSAIBSYSA-N	124.143	0.272	0	40	ACAB	
CN[C@H]1C[C@H]2CC[C@H]1O2	104629744	STTPHAACIWJLDK-DSYKOEDSSA-N	127.187	0.526	0	40	ACAB	
COC1CC2(CCNC2)C1	234814001	DOHIGAHYHFIRFN-UHFFFAOYSA-N	141.214	0.775	0	40	ACAB	
Cc1cc(OB(O)O)cc2cn[nH]c12	306787507	VYKDDTIXCPSRNZ-UHFFFAOYSA-N	191.983	0.220	0	40	ACAB	
CN(C)C(=O)/C=C/[C@H]1CC[C@@H](O)C1	606302546	YFIWMUPNIMPKGN-FVOAXITGSA-N	183.251	0.792	0	40	ACAB	
C=Cn1n[n+](C(C)(C)C)nc1C	52203	YTDXRLDDLPLVQQ-UHFFFAOYSA-N	167.236	0.730	0	40	ACAB	
N=C(NN)NC1CCCCC1	1577957	GYOATRRGSXQXCN-UHFFFAOYSA-N	156.233	0.307	0	40	ACAB	
C/C(N)=C/C(=O)Nc1ccccn1	5260548	RWUGEDDMAZQWOC-SREVYHEPSA-N	177.207	0.883	0	40	ACAB	
COCCCC(N)=S	19484959	QKKIPHYCDHJMAF-UHFFFAOYSA-N	133.216	0.699	0	40	ACAB	in-vitro
CC[C@H](C)NCCCN	19736858	RGAYJNGHWOMPBI-ZETCQYMHSA-N	130.235	0.723	0	40	ACAB	
O=Cc1cn2cccnc2n1	20440575	BJPFFMZIQGNKKA-UHFFFAOYSA-N	147.137	0.542	0	40	ACAB	in-vitro
Cc1cnoc1C=O	20443669	ANCMBVAYYFQSEU-UHFFFAOYSA-N	111.100	0.796	0	40	ACAB	
Cc1ccnc(S(C)(=O)=O)c1	21981981	SUWLYJOIXOWQAO-UHFFFAOYSA-N	171.221	0.794	0	40	ACAB	
NC[C@H]1CS(=O)(=O)c2ccccc21	35688506	MYQGSPPNUJYZPP-ZETCQYMHSA-N	197.259	0.516	0	40	ACAB	
COC[C@@H](C)C(=O)O	35755627	JIRULJUIQOAJPM-SCSAIBSYSA-N	118.132	0.354	0	40	ACAB	in-vitro
NC(=O)[C@@H](N)c1ccc(F)cc1F	37870618	PYHYYQWLXJQIOZ-ZETCQYMHSA-N	186.161	0.450	0	40	ACAB	
CCCNNCC	39270569	MTVUDFBYBPMGMR-UHFFFAOYSA-N	102.181	0.511	0	40	ACAB	
CN1CCC(NCCCCO)CC1	43445457	IJGLOGUJWLDCDC-UHFFFAOYSA-N	186.299	0.443	0	40	ACAB	
CN[C@H](CN)c1ccc(OC)cc1	50269789	QMHQCTSXFICLFV-SNVBAGLBSA-N	180.251	0.914	0	40	ACAB	
CCCN(C)C[C@@H]1CCNC1	51889447	RPARNKXIGXQZRG-SECBINFHSA-N	156.273	0.938	0	40	ACAB	in-vitro
Nc1nncn1C1CC1	54499598	ODLGUKLHICNIBP-UHFFFAOYSA-N	124.147	0.195	0	40	ACAB	
O=C(O)[C@@H]1CN[C@@H](C(F)(F)F)C1	57218799	BMFNEKKRPLEBFA-IUYQGCFVSA-N	183.129	0.611	0	40	ACAB	
O[C@@H]1CCN(c2nccs2)C1	61707647	FGDKZPWIKHNPNN-ZCFIWIBFSA-N	170.237	0.714	0	40	ACAB	in-vitro
Nc1cnccc1N1CC[C@@H](O)C1	61709366	XLJVXHSUZCBTCB-SSDOTTSWSA-N	179.223	0.235	0	40	ACAB	
CCOC(=O)COCC1(C)COC1	66309262	BNZDQYRSPXEZKY-UHFFFAOYSA-N	188.223	0.603	0	40	ACAB	
Cc1nc([C@@H](N)[C@@H](C)O)cs1	74309947	VTSLCFNGVMRGIP-FBCQKBJTSA-N	172.253	0.832	0	40	ACAB	
NCC[C@@H]1CCC[C@@H]1O	82411122	CCRJKTYWEKYEAA-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	
CNC(=O)N1CC[C@]12CCCNC2	96078034	DCCNOVUISKSSBI-VIFPVBQESA-N	183.255	0.154	0	40	ACAB	
CCN1C(=O)C[C@@]2(CCCNC2)C1=O	96157198	CAHDYNYJWYSNKM-SNVBAGLBSA-N	196.250	0.135	0	40	ACAB	
COC[C@@H](N)c1noc(C)n1	96509476	WDYFRIHJGNJFLA-RXMQYKEDSA-N	157.173	0.024	0	40	ACAB	
C1C[C@@H]2COC[C@@H]1N2	100004915	MNILDQSRDHCFJG-PHDIDXHHSA-N	113.160	0.137	0	40	ACAB	
CSC[C@H](C)NN	104560978	ZKLZOKIAGQHBPA-BYPYZUCNSA-N	120.221	0.201	0	40	ACAB	
C[C@@H]1CC[C@H](C(=O)O)NC1	104619257	JYWQLXDCNQQXGO-PHDIDXHHSA-N	143.186	0.459	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H]2CCN[C@H]2C1	107122050	SAMCFWIKVXNHLF-RNJXMRFFSA-N	169.224	0.849	0	40	ACAB	in-vitro
N[C@@H]1COC[C@@H]1Nc1ccccc1	218676651	QSRXLRAUEQEHEJ-ZJUUUORDSA-N	178.235	0.825	0	40	ACAB	
O=C(N[C@@H]1CC[C@H]1O)C1CCC1	307074502	BOQXSBCOESNSKQ-HTQZYQBOSA-N	169.224	0.426	0	40	ACAB	
CC(C)[C@@H]1O[C@@H](C)[C@@H]1N	952998408	JQTHWNWNIOZBQL-ACZMJKKPSA-N	129.203	0.757	0	40	ACAB	
O=c1[nH]c2nc[nH]c(=S)c2[nH]1	1595878	OIZCDCVIFRRJFF-UHFFFAOYSA-N	168.181	0.309	0	40	ACAB	
C[C@@H](O)C(O)=S	1692438	UKGVIOAJJOUOII-UWTATZPHSA-N	106.146	0.253	0	40	ACAB	
Cc1cc(C(=O)OCC(N)=O)c(C)o1	3263487	PSVNWTZPGBWHJN-UHFFFAOYSA-N	197.190	0.539	0	40	ACAB	
CCCn1c(=O)[nH][nH]c1=S	3308250	GHCGODLOVBNJQV-UHFFFAOYSA-N	159.214	0.644	0	40	ACAB	in-vitro
NC(=O)COC(=O)Cc1ccsc1	3315214	KRQVXDPJUNZHHG-UHFFFAOYSA-N	199.231	0.319	0	40	ACAB	
OCC12CCN(CC1)CC2	5134163	PGGCTNQYCZTVNL-UHFFFAOYSA-N	141.214	0.465	0	40	ACAB	in-vitro
OC/C(Cl)=C(\Cl)CO	5500551	PNOXWLAHLQTHOJ-ONEGZZNKSA-N	156.996	0.660	0	40	ACAB	
CN(C)CCCNC(=O)c1ccco1	5508987	YDKSRJRLMRWWIF-UHFFFAOYSA-N	196.250	0.961	0	40	ACAB	in-vitro
CC(=O)N1C[C@H](C)O[C@H](C)C1	5530120	ITBIIJTXOBWJPI-KNVOCYPGSA-N	157.213	0.642	0	40	ACAB	
C[C@@H]1[C@H](O)CCN(C)[C@@H]1C	15162063	RKKHEISNQPMYEF-XLPZGREQSA-N	143.230	0.707	0	40	ACAB	
Nc1ccc2c(n1)CCO2	18532123	MNFATGGLUXHNDC-UHFFFAOYSA-N	136.154	0.599	0	40	ACAB	
O=C(NC1CCCC1)[C@H]1CNCCO1	19686026	HYRZKRLDMCPRCZ-SECBINFHSA-N	198.266	0.034	0	40	ACAB	
CNc1cc(OC)ncn1	19872714	PZKHGSBVLTUVJO-UHFFFAOYSA-N	139.158	0.527	0	40	ACAB	
Cc1nc(N)ccc1C(=O)O	20357761	TZZLIARCVQOPQS-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
Cc1ccnc([C@H](O)C(=O)O)c1	21985057	GAFXCWXIKWTNAS-ZETCQYMHSA-N	167.164	0.508	0	40	ACAB	
Cc1cc(C)c(O)c(=O)[nH]1	26460318	XCMRBSRLKDSLCM-UHFFFAOYSA-N	139.154	0.697	0	40	ACAB	
CC[C@H](O)[C@@H]1CCCN1	33961369	LFTVAAQLOUXONP-BQBZGAKWSA-N	129.203	0.509	0	40	ACAB	
O=C1CCC(C(=O)O)(C(=O)O)CC1	39426303	NHOAIPRHGSAFDL-UHFFFAOYSA-N	186.163	0.285	0	40	ACAB	
COC(=O)[C@@H](N)C(=O)c1ccccc1	39474806	WVRQHSWSAXRQGK-QMMMGPOBSA-N	193.202	0.370	0	40	ACAB	
CSCC(=O)NC[C@H]1CCCO1	41363827	FUWAMSJMVPABKO-SSDOTTSWSA-N	189.280	0.645	0	40	ACAB	
COCCOCCO[C@@H]1CCNC1	42775914	AIFXXUOTJNAPIK-SECBINFHSA-N	189.255	0.028	0	40	ACAB	
O=Cc1ccc(CC(=O)O)[nH]1	45793548	DWFQTXDHXLWUEU-UHFFFAOYSA-N	153.137	0.454	0	40	ACAB	
CCOC(=O)c1nn(C)c(O)c1C	45929930	JNWRQCBLHFQPSQ-UHFFFAOYSA-N	184.195	0.611	0	40	ACAB	
CS(=O)(=O)C1(CN)CCCC1	47845033	YIHCDJHLBGVHNU-UHFFFAOYSA-N	177.269	0.303	0	40	ACAB	in-vitro
CN(C1CC1)C1CNC1	54931402	WJANTGUGZRKBQC-UHFFFAOYSA-N	126.203	0.052	0	40	ACAB	
Cn1ncc2c1CC[C@@H](N)C2	75945120	BGOZKCSFGSRCNB-SSDOTTSWSA-N	151.213	0.236	0	40	ACAB	
C[C@@H]1COCC1=O	76569978	GGMAHWLGPQOVSJ-SCSAIBSYSA-N	100.117	0.222	0	40	ACAB	
NCc1cn2cccc(C(=O)O)c2n1	82389758	JCMYGULAQRNXEX-UHFFFAOYSA-N	191.190	0.491	0	40	ACAB	
CCc1c(O)nc(NC)[nH]c1=O	82450055	BKNGJMMFTWBUML-UHFFFAOYSA-N	169.184	0.080	0	40	ACAB	
CC[C@H](C)C(=O)NC[C@@H]1CO1	95097082	CQGKVQWHMFAJRA-NKWVEPMBSA-N	157.213	0.548	0	40	ACAB	
O=C1CCC[C@@H]2[C@H]1CN[C@@H]2C(=O)O	95743493	XMPDEKVDUFIFIT-JKMUOGBPSA-N	183.207	0.028	0	40	ACAB	
Cn1ncc2cc(Cl)c(=O)[nH]c21	96511243	DHYTYSWQZASYHY-UHFFFAOYSA-N	183.598	0.915	0	40	ACAB	
N[C@H]1CCN(CC2(O)CCCCC2)C1	96511425	IREKSYKKDBDRLE-JTQLQIEISA-N	198.310	0.715	0	40	ACAB	
CC[C@H]([C@H](C)O)S(=O)(=O)CC	96519595	GTDFUYUOAHZJGH-NKWVEPMBSA-N	180.269	0.581	0	40	ACAB	
O=Cc1cnc(S)nc1	97758267	DJHUPNYIUPLHMG-UHFFFAOYSA-N	140.167	0.578	0	40	ACAB	
NC1[C@@H]2CCC[C@@H]12	100550431	JJGAHPCJQQSLTL-RFZPGFLSSA-N	97.161	0.744	0	40	ACAB	
CC1(C)CC(=O)CC1=O	107114659	VBBOTNFXUMPCFP-UHFFFAOYSA-N	126.155	0.945	0	40	ACAB	
C[C@@H]1NCCC[C@@H]1N(C)C	107259636	FRKBRPAKOHHAKF-YUMQZZPRSA-N	142.246	0.689	0	40	ACAB	
Cc1nc2cnccc2[nH]c1=O	166829087	DHVODZREXYLNGL-UHFFFAOYSA-N	161.164	0.627	0	40	ACAB	
C[C@@]1(O)CC[C@H](C(=O)O)C1	213465809	JPTYCJFWYHNOFX-CAHLUQPWSA-N	144.170	0.622	0	40	ACAB	
C[C@H](C(N)=O)N1CC2CC1(C)C2	662379785	AFNWUZPOLLLLAO-SXJRXYEXSA-N	168.240	0.345	0	40	ACAB	
CC[C@@]1(C)OC[C@@H]1N	953001991	UMYKYTWSZNTXIQ-NTSWFWBYSA-N	115.176	0.513	0	40	ACAB	
CCN1[C@H]2CC[C@@H]1CC(O)C2	336723	CMXKEGDSJNYTGE-JVHMLUBASA-N	155.241	0.994	0	40	ACAB	
NCCNC(=O)Cc1cccs1	1577294	YVXNVRQBZRTMRP-UHFFFAOYSA-N	184.264	0.366	0	40	ACAB	
COC(=O)CC(=O)C1(C)CC1	1766606	ZYDKTOHTRUZGCH-UHFFFAOYSA-N	156.181	0.919	0	40	ACAB	
COC(=O)n1nccc1C	3848401	IDMDHYKMOTWIOF-UHFFFAOYSA-N	140.142	0.806	0	40	ACAB	
C[C@@H](O)[C@@H]1CCC[C@@H]1O	5031337	QOYBYXKCKQUFQO-VQVTYTSYSA-N	130.187	0.528	0	40	ACAB	
O=C(O)CS[C@@H]1CCC(=O)N1	5282737	QOPHSAZRWBCIQA-RXMQYKEDSA-N	175.209	0.040	0	40	ACAB	
CN1C[C@H](F)OC(F)(F)C1	5520169	FMECCKSNDVPEII-SCSAIBSYSA-N	155.119	0.837	0	40	ACAB	
O=C(c1ccccc1)c1nn[nH]n1	5602261	IYLAFLZKTGDJQK-UHFFFAOYSA-N	174.163	0.431	0	40	ACAB	in-vitro
CCCNC(=O)C(=O)NC(C)C	6430395	ZAMRCCBATWCASO-UHFFFAOYSA-N	172.228	0.037	0	40	ACAB	
Nc1nc(=S)cc[nH]1	6476968	GFVZMGHCWGEFQF-UHFFFAOYSA-N	127.172	0.721	0	40	ACAB	
O=C(NC/C=C\CO)c1ccccc1	17176785	RMVHXXQSKYWSDW-PLNGDYQASA-N	191.230	0.965	0	40	ACAB	
C[C@H]1CC[C@@H](NN2CCN(C)CC2)C1	19169847	RLNMTOWGZNQNQT-WDEREUQCSA-N	197.326	0.927	0	40	ACAB	
NNCc1ccc(F)c(F)c1	19385524	VROZMLUIKPQVNT-UHFFFAOYSA-N	158.151	0.928	0	40	ACAB	
C1CO[C@@H](COC2CCNCC2)C1	19487834	TWSGAWBWOWQVNC-SNVBAGLBSA-N	185.267	0.934	0	40	ACAB	in-vitro
NC1(C2CC2)CCOCC1	23789537	KAZBZSJVGLDZTH-UHFFFAOYSA-N	141.214	0.904	0	40	ACAB	
CCOC(=O)[C@H](N)[C@H](C)CC	24699442	ICPWNTVICOHCML-RNFRBKRXSA-N	159.229	0.923	0	40	ACAB	
C[C@@H]1CC[C@@H](C)C(=O)N1	34370382	VYWOCYQKOFMHKF-PHDIDXHHSA-N	127.187	0.921	0	40	ACAB	
CCC(=O)O[C@@H](C)COC	34599002	DOVZUKKPYKRVIK-LURJTMIESA-N	146.186	0.975	0	40	ACAB	
NC(=O)CC1CC1	34638606	JBSLANHIBKBQGE-UHFFFAOYSA-N	99.133	0.272	0	40	ACAB	
OC[C@H](O)c1ccncc1	39051239	SYNOTUYVMZZAAQ-ZETCQYMHSA-N	139.154	0.107	0	40	ACAB	
Cc1cc(O)c[nH]c1=O	39116642	HHHSDALINJTNBE-UHFFFAOYSA-N	125.127	0.389	0	40	ACAB	
COC(=O)/C=C/c1cncnc1	40442556	XGHMTMQOSKKDGC-NSCUHMNNSA-N	164.164	0.663	0	40	ACAB	in-vitro
CN(C)CCNc1ncc(N)cn1	40455238	MHPKCVHJGBUUSE-UHFFFAOYSA-N	181.243	0.032	0	40	ACAB	in-vitro
CC(=O)N1CCC[C@@H](O)CC1	43830559	YHRVKYMONALYSB-MRVPVSSYSA-N	157.213	0.380	0	40	ACAB	
CCC[C@@H](C)CS(N)(=O)=O	50350540	KUPZDLNZQVUSOE-ZCFIWIBFSA-N	165.258	0.711	0	40	ACAB	in-vitro
NCC[C@H](O)COCc1ccccc1	69906796	XOUYBRFTHNBTDV-NSHDSACASA-N	195.262	0.913	0	40	ACAB	
COc1cc([C@H](N)CO)ccc1F	72197518	MQQGYNUSVXELEJ-MRVPVSSYSA-N	185.198	0.826	0	40	ACAB	
OC1([C@@H]2CCOC2)CCNCC1	82456256	XWGZFVMZMBQNNQ-MRVPVSSYSA-N	171.240	0.137	0	40	ACAB	
CO[C@H](CN)CCSC	85100091	FXNGUCXKHCOLTM-LURJTMIESA-N	149.259	0.713	0	40	ACAB	
OCCOCCOCC(F)F	91251945	JKJNRFNWOLZMQC-UHFFFAOYSA-N	170.155	0.277	0	40	ACAB	in-vitro
NC(=O)c1ccnc(N2CCCC2)c1	95215882	UHRDNLIPOHCUAD-UHFFFAOYSA-N	191.234	0.781	0	40	ACAB	
CC(C)c1cc(=O)n2nc(N)[nH]c2n1	100090369	HAXSUPPDUXYPOQ-UHFFFAOYSA-N	193.210	0.123	0	40	ACAB	
Cc1cc2[nH]c(=S)n(N)c(=O)c2[nH]1	101375040	QDMRGQOHJNJZPL-UHFFFAOYSA-N	196.235	0.409	0	40	ACAB	
CO[C@@H]1CCN(c2nc(N)cs2)C1	103694695	BYACMRSTELWUOS-ZCFIWIBFSA-N	199.279	0.950	0	40	ACAB	
O=C1N[C@H]2CCC[C@H]1C[C@@H](C(=O)O)C2	109275772	BCWBCPVTLOQGTO-RNJXMRFFSA-N	197.234	0.766	0	40	ACAB	
O=C(O)[C@H]1CNC[C@@H](C(F)(F)F)C1	204789501	FYCAOBWFMRWJHV-UHNVWZDZSA-N	197.156	0.859	0	40	ACAB	
CC[C@H](O)CNC[C@@H]1CCCNC1	216615794	ULJHHQKEXXEQEX-ZJUUUORDSA-N	186.299	0.347	0	40	ACAB	
CO[C@@H](CCO)C(=O)N1CCCC1	217610125	XAGRWLKAFPFQJU-QMMMGPOBSA-N	187.239	0.006	0	40	ACAB	
O=C(NCC1CC1)NC1CCOCC1	253472279	LESBUMHWHDZWAA-UHFFFAOYSA-N	198.266	0.875	0	40	ACAB	
Cc1ccn(C(N)=S)n1	394946	JOZFNUDIGNJDSC-UHFFFAOYSA-N	141.199	0.283	0	40	ACAB	
CC[C@@H](C)n1c(=O)cc(C)[nH]c1=O	1569213	JXSCGNUFPLOCLH-SSDOTTSWSA-N	182.223	0.816	0	40	ACAB	
CC(C)CCNC(N)=O	1845904	LLRPMCWEGQFYFB-UHFFFAOYSA-N	130.191	0.701	0	40	ACAB	in-vitro
O=C(O)Cc1cn2cccnc2n1	1872188	RLORFBCHRYBAEG-UHFFFAOYSA-N	177.163	0.356	0	40	ACAB	in-vitro
COC(=O)CC(=O)C(F)(F)Cl	2390223	ABPPSSOJXPMDOJ-UHFFFAOYSA-N	186.541	0.950	0	40	ACAB	
Cn1[nH]c(C(F)(F)F)cc1=O	5603377	WQRHIGNAKDJJKN-UHFFFAOYSA-N	166.102	0.732	0	40	ACAB	
C[C@H]1CNC(=S)O1	6202384	MFXKJBZEEFHOQH-VKHMYHEASA-N	117.173	0.280	0	40	ACAB	
CN1C=C2C=C([N+](=O)[O-])C=C[C@@H]2N1	11919365	PNEHSKYAKRYCBT-QMMMGPOBSA-N	179.179	0.419	0	40	ACAB	
CCc1nc2cnccc2c(=O)[nH]1	14982807	LZVTYGZUUBGUAD-UHFFFAOYSA-N	175.191	0.881	0	40	ACAB	
CCCNCCCNC	19736991	LAODUQWLGGBAKR-UHFFFAOYSA-N	130.235	0.596	0	40	ACAB	
Nc1cnn(C[C@@H]2CCCO2)c1	19810496	OXKCHLGFMPFNMY-QMMMGPOBSA-N	167.212	0.644	0	40	ACAB	in-vitro
NCCNC(=O)CC1CCCC1	22164337	DQVQMGQHRXNADT-UHFFFAOYSA-N	170.256	0.642	0	40	ACAB	in-vitro
C[C@H]1NCCN(C(=S)S)[C@@H]1C	33371585	MLENYZFKVAWVNB-PHDIDXHHSA-N	190.337	0.883	0	40	ACAB	
NOC1CCC1	34386030	WHFMUIWBJFYAGJ-UHFFFAOYSA-N	87.122	0.429	0	40	ACAB	in-vitro
O=C(/C=C/c1ccco1)NCCO	35100896	ANWLVWFTVLSXAH-ONEGZZNKSA-N	181.191	0.401	0	40	ACAB	
C[C@@H](N)C(=O)Nc1ccc(O)cc1	37040506	VKFBFGWCYFWFQT-ZCFIWIBFSA-N	180.207	0.678	0	40	ACAB	
COc1ncccc1C(=O)N(C)OC	40058990	WFBMCADGINWIMH-UHFFFAOYSA-N	196.206	0.724	0	40	ACAB	
CNC[C@H]1CCCN(C(C)=O)C1	40595664	LSJBVUPDMVAYCF-SECBINFHSA-N	170.256	0.464	0	40	ACAB	
Cc1ccnc(SC2CNC2)n1	54931844	CSXPWOMZFXMKMC-UHFFFAOYSA-N	181.264	0.849	0	40	ACAB	
C[C@@H](C(=O)NC1CC1)n1cccn1	70162622	AMXHICNERSOENR-ZETCQYMHSA-N	179.223	0.723	0	40	ACAB	
Cn1ccc(C2CCNCC2)n1	82403330	QMYGARJAUIIOAT-UHFFFAOYSA-N	165.240	0.887	0	40	ACAB	
CC1(C)COCCCN1	83267439	FSSBVHOACXQKIG-UHFFFAOYSA-N	129.203	0.775	0	40	ACAB	
c1nnc([C@H]2CCCN2)s1	83268765	VUKRYBZSEXJSLP-RXMQYKEDSA-N	155.226	0.963	0	40	ACAB	
FCCN[C@@H]1CCOC1	87786061	ZZTAJYKCAFQYEO-ZCFIWIBFSA-N	133.166	0.334	0	40	ACAB	
CC[C@H](O)[C@]1(CN)C[C@@H]1C	96527080	HKGNIPPAWXNBOR-FXQIFTODSA-N	143.230	0.742	0	40	ACAB	
Nc1cc(O)cc(O)n1	100041458	SZUCEELDVBQJFA-UHFFFAOYSA-N	126.115	0.075	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@@H]2CC[C@H]1CNC2	100638568	JRALIEYOLZNWNV-KVSKUHBBSA-N	155.197	0.317	0	40	ACAB	
NC12CCCC(N)(C1)C2	104589634	ZGDHNHLUBJVRGJ-UHFFFAOYSA-N	126.203	0.359	0	40	ACAB	
O=C(O)CC12CC(CN1)C2	104709815	HJNONSDZILLLJH-UHFFFAOYSA-N	141.170	0.213	0	40	ACAB	
C[C@H]1CC[C@H](C(=O)O)CN1C	107455829	KAFUJNCMLYVTKS-BQBZGAKWSA-N	157.213	0.801	0	40	ACAB	
O=C(O)CCc1cc(C(=O)O)co1	217702967	VDYZGMYYKLZYIW-UHFFFAOYSA-N	184.147	0.995	0	40	ACAB	
NC[C@@H](n1ccnn1)C(F)(F)F	221287877	NGEYNYZDROQLTA-SCSAIBSYSA-N	180.133	0.340	0	40	ACAB	
CC(C)[C@@H]1CC(N(C)C)=CC(=O)N1	1588842	IMDCMFVXRKUVAZ-VIFPVBQESA-N	182.267	0.976	0	40	ACAB	
C[C@@]12NC(=O)NC(=O)N1CCS2	1674772	MSUGDIFLHSCPNI-ZCFIWIBFSA-N	187.224	0.142	0	40	ACAB	
Nc1nc(N)c(C=O)c(Cl)n1	1680342	FJRYLFSXNGBELH-UHFFFAOYSA-N	172.575	0.107	0	40	ACAB	
Cn1ccc(C(=O)n2cccn2)n1	3164299	ODIFOMGQZKDPOQ-UHFFFAOYSA-N	176.179	0.305	0	40	ACAB	
CC[C@@H]1COC(=S)N1	5923385	IUQNMFMYZBLMEV-SCSAIBSYSA-N	131.200	0.670	0	40	ACAB	
NC(=O)/C=C1\OC(=O)c2ccccc21	12341694	QXUZRWMXFKNCBG-YVMONPNESA-N	189.170	0.683	0	40	ACAB	
C/C=C(\CC)C(=O)NC(N)=O	13815109	QCUPYFTWJOZAOB-HWKANZROSA-N	156.185	0.538	0	40	ACAB	in-vitro
Cc1nc(O)c2n[nH]cc2n1	16125028	KJGPQVNCQAEOSM-UHFFFAOYSA-N	150.141	0.367	0	40	ACAB	
CCOCCCNC(=O)CCCN	19517061	GTWJQHPFPFZNLG-UHFFFAOYSA-N	188.271	0.268	0	40	ACAB	
CC1CCN(C[C@H](O)CN)CC1	19685113	YGYKZDYJRMQTLF-SECBINFHSA-N	172.272	0.038	0	40	ACAB	in-vitro
O=C(O)Cc1cccc2c1CC(=O)N2	21985719	QLRIVXOWYWNENI-UHFFFAOYSA-N	191.186	0.808	0	40	ACAB	
NC[C@@H]1CCC[C@H]1O	32182290	VORALDSQPSWPRK-NTSWFWBYSA-N	115.176	0.106	0	40	ACAB	in-vitro
C[C@@H](O)C1(CO)CC1	32218184	NGOMCXBCZJZKQB-RXMQYKEDSA-N	116.160	0.140	0	40	ACAB	
COC(=O)N[C@@H]1CNCC[C@@H]1C	35803422	PKLKJOHNINGLAQ-NKWVEPMBSA-N	172.228	0.340	0	40	ACAB	
O=C(O)c1n[nH]c2c1C[C@@H]1C[C@H]21	35923552	CUTZNERBKDMLAP-IMJSIDKUSA-N	164.164	0.768	0	40	ACAB	in-vitro
O=C(c1cccnc1)C1COCOC1	38642579	AXYFGZWOQMDXSW-UHFFFAOYSA-N	193.202	0.885	0	40	ACAB	
CCC(=O)OC[C@H]1CCNC1	42768980	DZABSSLCAIHBIK-ZETCQYMHSA-N	157.213	0.549	0	40	ACAB	
Cc1noc(C[C@H]2CCCNC2)n1	54301305	WEEDXVFNBNAFOP-MRVPVSSYSA-N	181.239	0.920	0	40	ACAB	
Nc1cccc2c1O[C@H](CO)CC2	57348675	BSOSDEWIHMYVGP-QMMMGPOBSA-N	179.219	0.955	0	40	ACAB	
Cc1ccc(CN(C)[C@@H](C)C(N)=O)o1	57407038	RTYLHEYDVYGCJA-QMMMGPOBSA-N	196.250	0.894	0	40	ACAB	
COCC(=O)NCCc1cccnc1	58268453	CWIUXFMPIOLVGJ-UHFFFAOYSA-N	194.234	0.387	0	40	ACAB	
COCc1ccc(C(=O)O)cn1	59679786	KMPXDMJDTGDZHB-UHFFFAOYSA-N	167.164	0.926	0	40	ACAB	in-vitro
Cc1nc(C)c(N)nc1C	62208513	INAZSRMISYSRCV-UHFFFAOYSA-N	137.186	0.984	0	40	ACAB	
COCCN1C[C@@H]2CCC[C@H](C1)C2N	62710537	KCWPLGLFXVOAIY-ZACCUICWSA-N	198.310	0.692	0	40	ACAB	
Nc1cccnc1CC(=O)O	65731476	MWRPQJISCIAKFV-UHFFFAOYSA-N	152.153	0.291	0	40	ACAB	
CCN(CC)C(=O)N1CCC(N)CC1	67801094	YHFBMFTWJNZSQJ-UHFFFAOYSA-N	199.298	0.871	0	40	ACAB	
C=CC(=O)N1[C@H](C)CNC[C@H]1C	68912985	KLXYCEOTJLBSHY-HTQZYQBOSA-N	168.240	0.381	0	40	ACAB	
Nc1cc([C@H]2CCCO2)n[nH]1	72226775	CKIXUKPEHKUCPP-ZCFIWIBFSA-N	153.185	0.843	0	40	ACAB	in-vitro
NC(=O)CCc1ccc(C=O)cc1	78582759	GRRCQJKVIQOFDT-UHFFFAOYSA-N	177.203	0.917	0	40	ACAB	
CN(C)[C@H]1CCCC[C@H]1NCCO	79405841	BAALHHIHXVSXPP-ZJUUUORDSA-N	186.299	0.441	0	40	ACAB	
CC(C)(C)C(=[N+]=[N-])C(=O)O	80396291	YNSGXOKZAMNSCR-UHFFFAOYSA-N	142.158	0.788	0	40	ACAB	
O=C(O)[C@H]1CCC2(CCOCC2)N1	82392801	XXPMSRKJQZYENR-SSDOTTSWSA-N	185.223	0.372	0	40	ACAB	
C[C@@H]1NCCO[C@@H]1C(F)(F)F	82854037	YQRAKOTXZFIGPC-WHFBIAKZSA-N	169.146	0.926	0	40	ACAB	
N[C@@H](CCc1ccccc1O)C(=O)O	95749114	ORMODNFPWYQQHE-QMMMGPOBSA-N	195.218	0.737	0	40	ACAB	
COCCOc1cc(C(=O)O)[nH]n1	96509285	LGNWGHVTJXBYFF-UHFFFAOYSA-N	186.167	0.133	0	40	ACAB	
O=C(O)c1ncccc1OC1COC1	98214147	VLEFACHFHSNYGF-UHFFFAOYSA-N	195.174	0.557	0	40	ACAB	
CCC1(NC)COC1	98214189	YIVXCHVNGUOMHA-UHFFFAOYSA-N	115.176	0.385	0	40	ACAB	
CC1=CN2C[C@H](O)CN=C2C=C1	100441106	ZXHXLZFWEYQXTL-MRVPVSSYSA-N	164.208	0.535	0	40	ACAB	in-vitro
CC(C)C[C@H](O)S(=O)(=O)O	200714688	PKAXRDUHQUYULA-RXMQYKEDSA-N	168.214	0.239	0	40	ACAB	
O=C(O)CCn1cc(CF)nn1	225808799	FAASENLAQGNQSP-UHFFFAOYSA-N	173.147	0.222	0	40	ACAB	
CN1C[C@H](O)CC(F)(F)C1	307050764	IBLJZQNVLGOWBG-RXMQYKEDSA-N	151.156	0.318	0	40	ACAB	
Cc1nc(N2CCCC2)[nH]c(=O)c1C	6285	IBMJARIYMYUYHR-UHFFFAOYSA-N	193.250	0.987	0	40	ACAB	
CC[C@@H](CO)NCc1cccn1C	360295	FFCNPHFRGAZNGS-VIFPVBQESA-N	182.267	0.886	0	40	ACAB	
CCOC(=O)N[C@@H](C)C(=O)O	1663913	JYQWKPMPTMJFCY-BYPYZUCNSA-N	161.157	0.206	0	40	ACAB	
Sc1nnc(-c2cnccn2)o1	2392098	SQCVJGZVTWQPQV-UHFFFAOYSA-N	180.192	0.815	0	40	ACAB	in-vitro
COC(=O)[C@H](C)F	2540385	MHAIQPNJLRLFLO-VKHMYHEASA-N	106.096	0.517	0	40	ACAB	in-vitro
NC(=S)c1ccncn1	2546135	DNNQBKNGMFMEIX-UHFFFAOYSA-N	139.183	0.111	0	40	ACAB	in-vitro
CCOc1cccc2c(=O)c(=O)c12	3847887	RRHOBKXPIMTSRX-UHFFFAOYSA-N	176.171	0.835	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2CC[C@H]1[C@@H](O)C2	4277031	HFIRAHKXIVJIBZ-KZVJFYERSA-N	184.235	0.957	0	40	ACAB	
C[C@@H]1CCC[C@@H]2OC(=O)[C@@H](C(N)=O)[C@@H]21	4990967	GTXBTFSAUWIGKI-ULAWRXDQSA-N	197.234	0.450	0	40	ACAB	
O=C1CC/[N+](=C\c2ccsc2)N1	5204769	PDALMIHFBVWSQG-BJMVGYQFSA-O	181.240	0.614	0	40	ACAB	
O=c1ccnc(NC[C@@H]2CCCO2)[nH]1	5595277	KHTRUZJKHYXGHR-ZETCQYMHSA-N	195.222	0.361	0	40	ACAB	
CCCNC(=O)c1csc(N)n1	11920148	QGYUFKQRBNTDBT-UHFFFAOYSA-N	185.252	0.865	0	40	ACAB	
N[C@@]1(C(=O)O)C[C@@H]1c1cccc(O)c1	13453814	QJIGJBFNKLGGML-SCZZXKLOSA-N	193.202	0.662	0	40	ACAB	
O=C(O)c1[nH]nc2ccc(O)cc12	14984581	FAWRWXHECPLDFD-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	in-vitro
Cc1nnc(CCC(=O)O)o1	19780296	CXFLYPMEODYQPJ-UHFFFAOYSA-N	156.141	0.395	0	40	ACAB	in-vitro
Cc1cc(CN)nc(N(C)C)n1	20383565	QUTNNKVOFOZWEM-UHFFFAOYSA-N	166.228	0.310	0	40	ACAB	in-vitro
CSc1ncc2c(O)n[nH]c2n1	26441038	AERITGXHLJUXPT-UHFFFAOYSA-N	182.208	0.780	0	40	ACAB	
CN(CCO)C(=O)c1cccc(F)c1	32009465	LCPRUXRTEQXMKV-UHFFFAOYSA-N	197.209	0.890	0	40	ACAB	
CC[C@@H]1C[C@H](C(C)=O)C(=O)O1	34617765	KRCFMTREVNAMCY-RNFRBKRXSA-N	156.181	0.917	0	40	ACAB	
CN(C)C1CCN(C(C)(C)CN)CC1	36191569	WLYOASQGGIPUOA-UHFFFAOYSA-N	199.342	0.750	0	40	ACAB	in-vitro
CNC1(CN)CCCCC1	37408018	JAIQRJHHIZIWGR-UHFFFAOYSA-N	142.246	0.867	0	40	ACAB	in-vitro
NCCN1CCC(F)CC1	38877155	AAUYPCYZXNLRGH-UHFFFAOYSA-N	146.209	0.379	0	40	ACAB	
CCn1ncnc1Cl	39123486	PSFKTYHTVOHGGP-UHFFFAOYSA-N	131.566	0.951	0	40	ACAB	
COC(=O)c1cnn(C)c1Cl	39619406	GXCHZTZQQJQKAN-UHFFFAOYSA-N	174.587	0.860	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CCc2c(cnn2C)C1	40434122	SCEGGRYGCHYCGE-SSDOTTSWSA-N	194.234	0.698	0	40	ACAB	
CCOC(=O)c1cc(OC)n(C)n1	45930472	OWMJYDBDDKDJGA-UHFFFAOYSA-N	184.195	0.605	0	40	ACAB	in-vitro
CN(C)C(=O)CC[C@@H]1CCCCN1	50940484	KVKOYSHYEPZYEK-VIFPVBQESA-N	184.283	0.997	0	40	ACAB	
CC(C)[C@@H](C(=O)O)n1cnnc1	51332581	LIBDYKLLDZPIMB-LURJTMIESA-N	169.184	0.560	0	40	ACAB	
CCC[C@H](C)NC(=O)COC	70224933	IAOFZQSOBJEFTI-ZETCQYMHSA-N	159.229	0.938	0	40	ACAB	
CCOc1cc(N)c(N)cn1	71255854	XCWBTZWOBAEOAT-UHFFFAOYSA-N	153.185	0.645	0	40	ACAB	
C[C@@H](N)c1ccc(O)nc1	72225659	MYLBRKFTWPKTNN-RXMQYKEDSA-N	138.170	0.807	0	40	ACAB	
O=C1C[C@]2(CCCOC2)CN1	85134025	LJDCVCRATYEHEP-MRVPVSSYSA-N	155.197	0.303	0	40	ACAB	
CCO[C@H]1C[C@](N)(C(=O)O)C1(C)C	95884103	SYHVEFMYHPPEGV-RCOVLWMOSA-N	187.239	0.604	0	40	ACAB	in-vitro
COCCCN1CCCC1=O	95891329	OIKFIOGYFGWPAB-UHFFFAOYSA-N	157.213	0.645	0	40	ACAB	
CCC[C@@H]1C(=O)NN=C1C	100018778	FDIDKUSZKOGUBJ-LURJTMIESA-N	140.186	0.908	0	40	ACAB	
CC(C)CNC(=O)/C=C\C(=O)O	100365875	XJSSNSHFQBQNBR-ARJAWSKDSA-N	171.196	0.399	0	40	ACAB	
C[C@]1(C(=O)O)[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100716204	OJVQNVMHJWSOSY-CLIVKXMMSA-N	196.202	0.984	0	40	ACAB	
O[C@@H]1C[C@@H]2[C@H]3[C@H]4[C@H]1[C@H]1[C@H](O)C[C@H]4[C@H]3[C@H]12	104291699	ISGSXXAFZPIHMC-OLDXWMLMSA-N	192.258	0.486	0	40	ACAB	
CC(C)[C@@H]1CCNC1=O	104694938	NGIZWTLYXYMEFV-LURJTMIESA-N	127.187	0.779	0	40	ACAB	
COC(=O)/C=C(\C)NC(C)=O	107790550	LZHSHKSQRPIMMV-SNAWJCMRSA-N	157.169	0.199	0	40	ACAB	
CN1C[C@H](F)C[C@H]1CO	144063111	PVVBFPXFGPDGGN-RITPCOANSA-N	133.166	0.021	0	40	ACAB	
Cn1c(CO)cc2cncnc21	238532858	DFLDPMFFOBIGJU-UHFFFAOYSA-N	163.180	0.461	0	40	ACAB	
F[C@H]1C[C@H]2CC[C@H]1N2	257844520	PKXDHOVMMXZUJV-NGJCXOISSA-N	115.151	0.849	0	40	ACAB	
O=C(O)CC[C@@H]1COCCO1	486307	BDPCAKPXEIRIJA-ZCFIWIBFSA-N	160.169	0.267	0	40	ACAB	biogenic
N[C@H](C/C=C/Br)C(=O)O	1584100	XVYWAQBLYWQUNU-JBGILVFVSA-N	194.028	0.697	0	40	ACAB	
O=c1onc2c3ccccc3ncn12	1650457	IPISHVIJAOGTDA-UHFFFAOYSA-N	187.158	0.836	0	40	ACAB	
Nc1nc(N)nc([C@H]2C=CCCC2)n1	1673374	YRTUTIAAXFGSAM-LURJTMIESA-N	191.238	0.860	0	40	ACAB	
C[C@H]1[C@@H](C)C(=O)CCN1CCO	2510515	QHAITLLROGOFFC-SFYZADRCSA-N	171.240	0.278	0	40	ACAB	
C[C@H](N)c1ccn(C)n1	2537541	IZJQTFALMLLZQJ-YFKPBYRVSA-N	125.175	0.440	0	40	ACAB	in-vitro
CC(=O)CNC(C)(C)C	4344156	UWIRAFQKSOKJOI-UHFFFAOYSA-N	129.203	0.964	0	40	ACAB	
CC[C@@H]1COC(=O)C1	5651509	MDQZVJSUBKPTHG-YFKPBYRVSA-N	114.144	0.960	0	40	ACAB	
O=C1C2C[C@@H]3C1[C@@H]3C2	15022383	ITDQUAQMICQLER-OGUXDVAJSA-N	108.140	0.841	0	40	ACAB	
CCOC(=O)N1CCC[C@H]1C(N)=O	15204694	RXRMLOFYDLGVHX-LURJTMIESA-N	186.211	0.093	0	40	ACAB	
C1CC([C@H]2CNCCO2)C1	23890675	YTPPDLPMYCHVGL-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	in-vitro
COC(=O)[C@H](O)c1ccccc1OC	32175596	KFHNZFDETCOCCF-SECBINFHSA-N	196.202	0.902	0	40	ACAB	in-vitro
OCCCOC1CCNCC1	34974069	XVUFXPAZEVAGIX-UHFFFAOYSA-N	159.229	0.137	0	40	ACAB	in-vitro
CN[C@@H]1CCC[C@@H]1O	37689578	YAEYCYRQJINORB-RITPCOANSA-N	115.176	0.119	0	40	ACAB	
C[C@H](N)[C@H](C)n1cncn1	41053904	YYLBLMYFEQNWIL-WDSKDSINSA-N	140.190	0.186	0	40	ACAB	in-vitro
C1CNC[C@@H](NC2CCOCC2)C1	43325669	AAKSFRUPVLIFJD-JTQLQIEISA-N	184.283	0.507	0	40	ACAB	
Nc1cccc(N2CCOCC2)n1	72192460	LEZFYYWHNXICNC-UHFFFAOYSA-N	179.223	0.500	0	40	ACAB	
CC[C@@H]1CN(C(C)=O)[C@H](CC)CN1	72293300	WRNDYNIWQCAYOR-NXEZZACHSA-N	184.283	0.995	0	40	ACAB	in-vitro
CC(C)n1nccc1C(N)=O	75847563	TZUNMYNSGZKAHU-UHFFFAOYSA-N	153.185	0.563	0	40	ACAB	
CCCC(=O)N1C[C@@H]2CNC[C@@H]2C1	83824247	WFKMDZYOFOHTSQ-DTORHVGOSA-N	182.267	0.464	0	40	ACAB	
CC(C)n1cc(C(=O)O)cnc1=O	85652916	CEHICHURIUFTHL-UHFFFAOYSA-N	182.179	0.522	0	40	ACAB	
Cc1cc(-n2cccn2)nc(NN)n1	87866929	KSHFMTODZRMFLF-UHFFFAOYSA-N	190.210	0.256	0	40	ACAB	
Cc1cnncc1CN	95743040	ZXSZWZBAMSAIHU-UHFFFAOYSA-N	123.159	0.244	0	40	ACAB	
N=S1(=O)CCCC1	95929129	NMBDLXYCYHEBDJ-UHFFFAOYSA-N	119.189	0.827	0	40	ACAB	in-vitro
CCNC(=O)N1CCC[C@@]1(C)CO	95946286	YGNFRLWBZLSXQK-VIFPVBQESA-N	186.255	0.563	0	40	ACAB	
COc1nc(C(=O)O)ccc1C(=O)O	96509833	HMHAPWZBECKITM-UHFFFAOYSA-N	197.146	0.487	0	40	ACAB	
NC(=O)[C@@H]1[C@H]2CC[C@H]1C(=O)C2	100213038	WIDBCEHXNVPFNW-KZLJYQGOSA-N	153.181	0.087	0	40	ACAB	
COC(=O)C[C@H]1C[C@H](O)C1	114526859	XMAIKRHUQZOPSW-OLQVQODUSA-N	144.170	0.320	0	40	ACAB	
CCCc1nc([C@@H]2COCCN2)no1	129799453	JGFYYPCQWRIZED-ZETCQYMHSA-N	197.238	0.683	0	40	ACAB	
C[C@@H]1CCCC[C@H]1NC(=O)C(N)=O	170314655	XNUXJNOUJDNCQZ-RNFRBKRXSA-N	184.239	0.167	0	40	ACAB	
NC[C@H]1C[C@H](C(=O)O)C1	257828810	INKSBOBJGZMVTL-URHBZAFASA-N	129.159	0.056	0	40	ACAB	
COC[C@@H]1CCNC[C@@H]1F	258560208	QMMCSSSPPRVUGY-BQBZGAKWSA-N	147.193	0.580	0	40	ACAB	
NNc1ccc2ncncc2c1	1776011356	HBLKGHVZOHASIG-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	
COc1cnc(N(C)C)nc1OC	1388517	LRXHWWRSGBWPPI-UHFFFAOYSA-N	183.211	0.560	0	40	ACAB	
CN(CC(=O)O)C(=O)C(F)(F)F	1615579	HCKNJNWZURIPAE-UHFFFAOYSA-N	185.101	0.092	0	40	ACAB	
CCNC(=O)CC(C)=O	2023987	REYAJCIAOQNQTF-UHFFFAOYSA-N	129.159	0.102	0	40	ACAB	
Cc1cc(NC(N)=S)no1	2538960	WOIJLCXJXDRMJX-UHFFFAOYSA-N	157.198	0.639	0	40	ACAB	
C[C@@H]1NC(=O)O[C@@H]1C	6067035	DXRZFYKVFKAPCE-IUYQGCFVSA-N	115.132	0.503	0	40	ACAB	in-vitro
CCOCCCNc1cn[nH]c(=O)n1	7996412	BEUZFRJQQQWJLR-UHFFFAOYSA-N	198.226	0.003	0	40	ACAB	
Cc1cc(NC(=O)[C@H](C)N)no1	11848937	GHCRBAKJGUIRKI-YFKPBYRVSA-N	169.184	0.269	0	40	ACAB	
CCNC(=O)c1csc(N)n1	11920147	ZLCICGBDZSRXJW-UHFFFAOYSA-N	171.225	0.475	0	40	ACAB	
NCCNC[C@@H](O)c1ccccc1	19369428	FNUGIRFCLRJTGL-SNVBAGLBSA-N	180.251	0.268	0	40	ACAB	
C[C@H](N)c1ncon1	26461244	LFSXUCZAZSQBPW-VKHMYHEASA-N	113.120	0.089	0	40	ACAB	in-vitro
O=C1NC[C@H]2CCC[C@@H]12	34141703	RLEPMHBHXGEBBX-PHDIDXHHSA-N	125.171	0.533	0	40	ACAB	
NCCCC(=O)Nc1cn[nH]c1	35764250	JFAFJTVSMBZZDQ-UHFFFAOYSA-N	168.200	0.087	0	40	ACAB	in-vitro
Nc1cccc2c1C(=O)C[C@@H]2O	40566664	BKELERWEBOXGSB-ZETCQYMHSA-N	163.176	0.889	0	40	ACAB	
Cn1ncnc1[C@@H]1CCCN1	54498665	QLQYJSDOVHCQPU-LURJTMIESA-N	152.201	0.240	0	40	ACAB	
CN(C)C(=O)c1csc(N)n1	55185156	MZOQQOSGXMKUGW-UHFFFAOYSA-N	171.225	0.427	0	40	ACAB	
O[C@H]1CCN(CC2CCOCC2)C1	61708082	UNSKGUCDNMNSIQ-JTQLQIEISA-N	185.267	0.480	0	40	ACAB	
COC[C@@H](N)c1ccco1	70184754	MQWDDJAFRMXKAW-ZCFIWIBFSA-N	141.170	0.926	0	40	ACAB	in-vitro
Cc1cccc(C(=O)C(O)O)c1	72188069	PYZRPDUYVRBPMI-UHFFFAOYSA-N	166.176	0.488	0	40	ACAB	
NCCc1csc2nncn12	76860853	GKMNGWDRWZQALS-UHFFFAOYSA-N	168.225	0.292	0	40	ACAB	
C[C@]1(C(=O)O)CNC[C@H]1C(F)(F)F	83294598	NAGICEHQYRMULB-XINAWCOVSA-N	197.156	0.859	0	40	ACAB	
Cc1ccc(C(=O)CO)o1	84426164	JVDDSUDJZRIFPD-UHFFFAOYSA-N	140.138	0.763	0	40	ACAB	
N[C@@H]1CCC[C@@](F)(C(=O)O)C1	88613799	IXRFMWUWIIPPMI-VDTYLAMSSA-N	161.176	0.681	0	40	ACAB	
OCC=C(F)F	94986132	GUWIZLFGIILDAL-UHFFFAOYSA-N	94.060	0.759	0	40	ACAB	
COC(=O)CCCn1ccnn1	95098284	CPQKTNZZAWJDIM-UHFFFAOYSA-N	169.184	0.231	0	40	ACAB	
O=C([C@@H]1C[C@@]12CCNC2)N1CCCC1	96227080	DKRWOEDPNJZVNW-GXSJLCMTSA-N	194.278	0.608	0	40	ACAB	
O=C(N1CCCC1)C12CC(CN1)C2	96252612	IIPYZBITXOWLKF-UHFFFAOYSA-N	180.251	0.361	0	40	ACAB	
CCCn1ccc(CCN)n1	96524130	DGUPXBAPCYVVGF-UHFFFAOYSA-N	153.229	0.794	0	40	ACAB	
O=C(O)c1cn(C2CCOCC2)cn1	98214019	FGOLWHAMDCXCKP-UHFFFAOYSA-N	196.206	0.933	0	40	ACAB	
Cc1cnn(C2COC2)c1N	98214195	WJWUQQFSDQITEU-UHFFFAOYSA-N	153.185	0.345	0	40	ACAB	
CN1[C@@H]2CCC[C@@H]1CC(=O)NC2	100493764	DHKKBHBCCBNHNA-HTQZYQBOSA-N	168.240	0.359	0	40	ACAB	
CN1C[C@@H]2CC[C@H]1CN2	101620253	GXIMUJOQZCMEFY-BQBZGAKWSA-N	126.203	0.052	0	40	ACAB	
CCNC(=O)N1C[C@@H]2CC[C@@H](C1)N2C	104137247	JFGSOXQAXPONNA-IUCAKERBSA-N	197.282	0.494	0	40	ACAB	
COc1ccc(C(=O)O)c(F)n1	139823524	GFWTZHJCJCPAQV-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	in-vitro
CCNc1nc(C)cc(NCCN)n1	206580878	BCHXKULJELFSMT-UHFFFAOYSA-N	195.270	0.587	0	40	ACAB	
F[C@H]1CCNCC1(F)F	213591453	ZBJYKMIRHGSEME-BYPYZUCNSA-N	139.120	0.953	0	40	ACAB	
Cn1cc(CO)c(Br)n1	219736438	OUSSWGFQUVLOAV-UHFFFAOYSA-N	191.028	0.675	0	40	ACAB	in-vitro
Cc1ccnc(N)c1C(N)=O	220445264	YAXQCYYAFIHRFQ-UHFFFAOYSA-N	151.169	0.071	0	40	ACAB	
NC[C@H]1C[C@@H](C(=O)O)C1	257828809	INKSBOBJGZMVTL-SYDPRGILSA-N	129.159	0.056	0	40	ACAB	
CC(C)N[C@@H](C(=O)O)C(C)(C)O	396142778	RZWAGMCLPMSQGR-LURJTMIESA-N	175.228	0.209	0	40	ACAB	
FC1(F)CNCCC12COC2	575440801	GOGKVJWWWFFVQF-UHFFFAOYSA-N	163.167	0.632	0	40	ACAB	
NC(=O)CN1CCC12CCCC2	606250707	AFNHPWAZAMVIIP-UHFFFAOYSA-N	168.240	0.490	0	40	ACAB	
NNc1ccc2cncn2c1	1776011328	OTYKJWVLIIMSAA-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
COc1ccc(C(=O)NCO)cc1	350605	UFEJBJDMZBIZLV-UHFFFAOYSA-N	181.191	0.375	0	40	ACAB	
c1cnc([C@H]2CCNC2)nc1	15020787	LPULOUDNRALULV-ZETCQYMHSA-N	149.197	0.554	0	40	ACAB	
C[C@@]12CCC[C@H](O)[C@@H]1O2	17124828	YXTCGMZRVAMAJM-LYFYHCNISA-N	128.171	0.689	0	40	ACAB	
CNC(=O)[C@@H]1CCC[C@H](N)C1	19408177	HUKSSOUCHOYHIQ-RQJHMYQMSA-N	156.229	0.250	0	40	ACAB	
CCCCNC(=O)C(C)(C)N	19672325	IETBRYKFJACQSI-UHFFFAOYSA-N	158.245	0.640	0	40	ACAB	
CC(C)[C@@H](N)CN(C)C	20074027	ZKUQESYHKKBVDE-ZETCQYMHSA-N	130.235	0.531	0	40	ACAB	in-vitro
O=C(O)[C@H]1CCCN1C1CCNCC1	36379578	JWGKVFFVSKMJQU-SECBINFHSA-N	198.266	0.287	0	40	ACAB	
O=S1(=O)CC[C@@H](O)c2ccccc21	37180288	HDWSBBCZEGJIPK-MRVPVSSYSA-N	198.243	0.897	0	40	ACAB	in-vitro
OC[C@@H](O)c1cccnc1	39050432	POGQHJYTFDLAEG-SSDOTTSWSA-N	139.154	0.107	0	40	ACAB	
CO[C@@H]1CS[C@H](CO)O1	39089104	LHBJRSXVTINARH-CRCLSJGQSA-N	150.199	0.041	0	40	ACAB	in-vitro
CCOC(=O)c1nc(N)c[nH]1	39283381	NQRSHYRGIJJHDZ-UHFFFAOYSA-N	155.157	0.169	0	40	ACAB	
CC(=O)c1ccc(C(=O)O)c(=O)[nH]1	39342081	CNMNDMRAJGRXKC-UHFFFAOYSA-N	181.147	0.276	0	40	ACAB	
FC1(F)[C@H]2NCC[C@H]21	47845056	ATRXMQFZLMJKEH-DMTCNVIQSA-N	119.114	0.613	0	40	ACAB	
CCCn1ncnc1CO	64033495	OUXGHJCAIAMWRQ-UHFFFAOYSA-N	141.174	0.180	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@H]1c1ccccc1F	72228286	XMCWSCUQKJEEJL-DTWKUNHWSA-N	194.209	0.666	0	40	ACAB	
CC[C@H]1[C@@H](C(=O)O)CC(=O)N1C	84332020	FHZIMOUKTTYWFV-WDSKDSINSA-N	171.196	0.328	0	40	ACAB	
NC1=N[C@H](C(F)(F)F)CO1	95628674	GEPHSJCLRNHUMX-REOHCLBHSA-N	154.091	0.262	0	40	ACAB	
CCn1nccc1CN1CC[C@@H](N)C1	96523524	LXYYGLUGEUQWAP-SECBINFHSA-N	194.282	0.436	0	40	ACAB	
Cn1ccc(-c2cc[nH]n2)n1	96528264	QHPZJGNCDSGVSF-UHFFFAOYSA-N	148.169	0.810	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2CCCO[C@H]21	100503113	HSQSGWOCFUFUIH-KVQBGUIXSA-N	142.154	0.496	0	40	ACAB	in-vitro
CC(C)(C(=O)O)[C@H](N)C1CC1	104660325	WTSMQDGZFPWJOU-ZCFIWIBFSA-N	157.213	0.835	0	40	ACAB	
COC(=O)[C@H]1C[C@H](OC)O[C@@H]1OC	116553812	KOTZIJSZRBWTCM-JKMUOGBPSA-N	190.195	0.141	0	40	ACAB	
CC[C@@H]([C@H](O)CCN(C)C)N(C)C	2002106688	IVTAGIPTMFPRGM-VHSXEESVSA-N	188.315	0.639	0	40	ACAB	
O=C1CNC(=O)[C@@H](c2cccs2)N1	4710	JRMRWILUSIZZPU-SSDOTTSWSA-N	196.231	0.035	0	40	ACAB	
O=C1CCC(=O)N1c1nccs1	527895	XQXZZGNYEPJXMO-UHFFFAOYSA-N	182.204	0.797	0	40	ACAB	
COC(=O)/C=C/c1cc[n+]([O-])cc1	1583627	DGHMDPNFHHHDDN-NSCUHMNNSA-N	179.175	0.506	0	40	ACAB	
C[C@@H](CCF)[C@@H](N)C(=O)O	1743352	OWFHUNKSJOHTHB-CRCLSJGQSA-N	149.165	0.394	0	40	ACAB	
OC[C@H]1CO[C@H](Cc2ccccc2)O1	2559095	ZPENOSKWEKGDCX-QWRGUYRKSA-N	194.230	0.963	0	40	ACAB	endogenous,in-man
O=C(O)CCNC(=O)c1ccncc1	3164525	HRIJBJWLTOYHHE-UHFFFAOYSA-N	194.190	0.286	0	40	ACAB	in-vitro
C[C@@H](NC(N)=O)C1CC1	3168088	ALVRDJSKGZLKAF-SCSAIBSYSA-N	128.175	0.453	0	40	ACAB	
CCOC(=O)[C@H]1CN2CCC1CC2	3171391	ZNYZKXCVJJQSEU-VIFPVBQESA-N	183.251	0.891	0	40	ACAB	in-vitro
CC/C(=C/C(=O)O)C(=O)O	5458989	SASYHUDIOGGZCN-ARJAWSKDSA-N	144.126	0.492	0	40	ACAB	
c1cnc2[n+](c1)CCS2	16546085	ZLFVBLPKCVGVGU-UHFFFAOYSA-N	139.203	0.475	0	40	ACAB	
CN(C)c1nc2nc[nH]c(=O)c2s1	21774895	BCIPFSYJSJGMPZ-UHFFFAOYSA-N	196.235	0.446	0	40	ACAB	
COC(=O)/C=C\N(CCF)CCF	31658955	BAGZDVCLWICWME-DJWKRKHSSA-N	193.193	0.914	0	40	ACAB	
O[C@H](CNC1CC1)CN1CCCCC1	34978489	WVLFBGBLHWMOPR-LLVKDONJSA-N	198.310	0.585	0	40	ACAB	
CCO[C@H](CN)C(F)(F)F	37169898	ZGYWKBIBZRFFOE-SCSAIBSYSA-N	157.135	0.913	0	40	ACAB	
COC(=O)[C@@H]1CC(C)(C)CN1	39115664	PAZXLLAOBQGLGF-LURJTMIESA-N	157.213	0.548	0	40	ACAB	
Cc1cc(N)cnn1	40546730	VINQTTYFIBEQCY-UHFFFAOYSA-N	109.132	0.367	0	40	ACAB	
OC[C@H]1CCCCN1c1ccncn1	40863614	HCWSUOBUBDJNDX-SECBINFHSA-N	193.250	0.828	0	40	ACAB	in-vitro
COCCN(CCN)C1CC1	41160930	FJZJBUNEJJXPRH-UHFFFAOYSA-N	158.245	0.056	0	40	ACAB	in-vitro
COCCOCC[C@@H]1CCNC1	42784171	GXWQLMDRJDEBGG-VIFPVBQESA-N	173.256	0.649	0	40	ACAB	
OCCN(Cc1cnccn1)C1CC1	50104109	CDJMSPNNFPWCHZ-UHFFFAOYSA-N	193.250	0.433	0	40	ACAB	
C1CC[C@H](c2nn[nH]n2)NC1	59809483	OYVXVWHWYZMSOE-RXMQYKEDSA-N	153.189	0.014	0	40	ACAB	in-vitro
O[C@@H]1CCN(C2CCCC2)C1	61708107	BGHMBQDVMFINMV-SECBINFHSA-N	155.241	0.996	0	40	ACAB	
O[C@H]1CCN(Cc2ccncc2)C1	61709127	WLCOHESZBBNHPN-JTQLQIEISA-N	178.235	0.648	0	40	ACAB	
NCc1cc(Cl)cnc1N	69943657	FRGNYBFHITUCOU-UHFFFAOYSA-N	157.604	0.776	0	40	ACAB	
Cc1nccnc1N1CCC[C@@H](N)C1	72203499	GNOUKMKVFHSFPE-SECBINFHSA-N	192.266	0.713	0	40	ACAB	
CC[C@@H](O)c1ccc(=O)[nH]c1	72225655	MPSSEDPWHXYFST-SSDOTTSWSA-N	153.181	0.818	0	40	ACAB	
Cc1nc([C@H](N)[C@H](C)O)cs1	74309948	VTSLCFNGVMRGIP-MHTLYPKNSA-N	172.253	0.832	0	40	ACAB	
O=C1NCCN1C1CC1	82164180	GWIBJFQSKXTOLP-UHFFFAOYSA-N	126.159	0.174	0	40	ACAB	in-vitro
Nc1cc2c(cn1)OCCC2	82408406	WFPUNJLMUCNNNP-UHFFFAOYSA-N	150.181	0.989	0	40	ACAB	
COCCOc1cncc(C(=O)O)c1	82644066	XMAJPEYOVOZTFG-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	in-vitro
C[C@H](N)c1cncn1C	82835900	ARKPMOZBRKFUHB-YFKPBYRVSA-N	125.175	0.440	0	40	ACAB	
COc1cc(CN)cc(O)c1OC	83340768	OVCUUKNEMAGIDV-UHFFFAOYSA-N	183.207	0.868	0	40	ACAB	
C[C@@H]1NCCC[C@H]1C(=O)N1CCCC1	87121791	XDJUBZAIHGLHHP-VHSXEESVSA-N	196.294	0.997	0	40	ACAB	
OCc1cccc2c1OCCN2	95933234	GSURNYPPLQBIFT-UHFFFAOYSA-N	165.192	0.983	0	40	ACAB	
C[C@@H](O)C1(CO)CCC1	96527251	PKCJNHGXDWUISW-ZCFIWIBFSA-N	130.187	0.530	0	40	ACAB	
C[C@@H]1C(=O)C[C@@H]2CNC[C@@H]21	104625567	SKBDFQUCXXTWRC-RRKCRQDMSA-N	139.198	0.431	0	40	ACAB	
O=C1[C@H]2[C@H]3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]2[C@H]35)[C@@H]14	104952478	QRAUHJYDFILDKP-YOSPVNOZSA-N	186.210	0.678	0	40	ACAB	
COCC(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2	113177135	OHYLHZKYVNNVDC-IWSPIJDZSA-N	183.251	0.938	0	40	ACAB	
CCS(=O)(=O)[C@@H]1CC[C@H](CN)C1	217949506	MKRSBUWJTZMWPU-JGVFFNPUSA-N	191.296	0.549	0	40	ACAB	
CCCN[C@@H]1CCC[C@@H]1N	218887144	OFKZSBUCFPYDLN-JGVFFNPUSA-N	142.246	0.866	0	40	ACAB	
COC(=O)[C@H]1CCc2cnn(C)c2C1	259462674	AFTQDSUYNJOJMC-ZETCQYMHSA-N	194.234	0.698	0	40	ACAB	
CC1(C)SC[C@H]1NS(C)(=O)=O	306464454	MZKPVVGTQSQIAZ-RXMQYKEDSA-N	195.309	0.430	0	40	ACAB	
COC[C@H]1CNC[C@H]1C	409425247	ABYWCRRRPFRFQD-RNFRBKRXSA-N	129.203	0.488	0	40	ACAB	
Cc1nccnc1O[C@H]1CCN(C)C1	585651410	LSDLOPRJUBDOCK-VIFPVBQESA-N	193.250	0.868	0	40	ACAB	
O=C(O)[C@@H]1CC2(CCCC2)C(=O)N1	953109629	HRADLHDRWQPODM-LURJTMIESA-N	183.207	0.520	0	40	ACAB	
N=C1C(=O)NC(=O)[C@H]1c1ccccc1	4877406	TZPXVAQEZCGNBR-ZETCQYMHSA-N	188.186	0.446	0	40	ACAB	
O=NN1CCSCC1	5191124	OMDNEQQMLDYBTR-UHFFFAOYSA-N	132.188	0.717	0	40	ACAB	
CNC(=S)NCCCc1cnc[nH]1	5833911	RGIDMSNTKAZSFO-UHFFFAOYSA-N	198.295	0.436	0	40	ACAB	in-vitro
Cc1nc(N)nc(O)c1[C@H](C)C(=O)O	8743585	UNLZKIKEQJVZEJ-VKHMYHEASA-N	197.194	0.261	0	40	ACAB	
Cc1cc(N2CCC(N)CC2)ncn1	11849441	IGTZGQVCOZRJMJ-UHFFFAOYSA-N	192.266	0.713	0	40	ACAB	
CC(C)C(=O)NCCCC(=O)O	11891823	KHXPBJABNQBPOR-UHFFFAOYSA-N	173.212	0.623	0	40	ACAB	
CC(C)[C@H](O)C(C)(C)C(=N)N	17484458	VABGUTBSIGXPCE-LURJTMIESA-N	158.245	0.965	0	40	ACAB	
CNCC(=O)N1CCCC[C@H]1C	19486714	ZIBDYZPPTTYORP-MRVPVSSYSA-N	170.256	0.607	0	40	ACAB	
CC(C)(N)[C@H](O)c1ccccn1	19684175	ZJBXZJBLAIVCGP-MRVPVSSYSA-N	166.224	0.852	0	40	ACAB	
N[C@@H](C(=O)O)c1c[nH]c2ncccc12	22049272	JAOJSANZQPPJLZ-SSDOTTSWSA-N	191.190	0.647	0	40	ACAB	in-vitro
CCCOCCC(=O)O	34439187	YZLDXPLNKWTMOO-UHFFFAOYSA-N	132.159	0.888	0	40	ACAB	
COC(=O)CCC[C@@H]1O[C@H]1CO	34534095	ZWGPMXJKSSFLBU-BQBZGAKWSA-N	174.196	0.089	0	40	ACAB	
COCc1ccccc1C(N)=O	37390144	UVDFFAYGMABKPN-UHFFFAOYSA-N	165.192	0.932	0	40	ACAB	
CC[C@H]1CC[C@H](C(=O)O)NC1	39066691	VUXDCBPGTJLQFW-NKWVEPMBSA-N	157.213	0.849	0	40	ACAB	
CCCC(=O)CN	39245725	RRPYHFHHVVWXIX-UHFFFAOYSA-N	101.149	0.314	0	40	ACAB	in-vitro
Cn1ccnc1C(C)(C)O	39401405	KMXMJCYZZXTVQH-UHFFFAOYSA-N	140.186	0.648	0	40	ACAB	
CN[C@H]1NC(=O)c2ccccc21	39598858	LINQDYDKFAVPNA-QMMMGPOBSA-N	162.192	0.648	0	40	ACAB	
N[C@@H](CO)CC1CCCC1	44466899	LUCJHUFJXWQCIF-MRVPVSSYSA-N	143.230	0.886	0	40	ACAB	in-vitro
N[C@@H]1CCN(C(=O)C2CCC2)C1	50228397	CEDPCEYWZRPPMW-MRVPVSSYSA-N	168.240	0.346	0	40	ACAB	
NC[C@@H](O)c1cc(F)cc(F)c1	59700136	FTNICMLRARLMGA-MRVPVSSYSA-N	173.162	0.957	0	40	ACAB	
CCCOc1cncc(NN)n1	70569995	PEHWGHNCYXXCTF-UHFFFAOYSA-N	168.200	0.551	0	40	ACAB	
COc1cc(N)ncc1N	71256020	FEWOASIMZFVRTP-UHFFFAOYSA-N	139.158	0.255	0	40	ACAB	
C[C@H](N)CO[C@@H]1CCOC1	74923637	XYMTXWOHZOBDGQ-NKWVEPMBSA-N	145.202	0.139	0	40	ACAB	in-vitro
C[C@@H](CN)C1COC1	82835629	SRTUKIHLYMDDSK-YFKPBYRVSA-N	115.176	0.228	0	40	ACAB	
O=C1NCc2ccc(Cl)nc21	89212288	YWVRQJYBHYCBBF-UHFFFAOYSA-N	168.583	0.978	0	40	ACAB	
CCn1ccc(CN2CC[C@@H](N)C2)n1	96523522	IVEICPFFYDYOST-SECBINFHSA-N	194.282	0.436	0	40	ACAB	
O[C@@H]1C[C@H]2C[C@H]1C[C@H]2O	100470132	YHUQPGPXJUVMNN-XZBKPIIZSA-N	128.171	0.138	0	40	ACAB	
C1C[C@H]2CC[C@H](CN1)O2	100914684	WWPSNCRLHCSSDS-RNFRBKRXSA-N	127.187	0.527	0	40	ACAB	
CNc1cncc(N2CC[C@@H](O)C2)c1	122307916	JZFUCQVVZDEYLC-SNVBAGLBSA-N	193.250	0.694	0	40	ACAB	
O=C([C@H]1CCOC1)N1CC=CCC1	238912093	SGXDJJJSSLGFEM-VIFPVBQESA-N	181.235	0.811	0	40	ACAB	
CCCCCn1nnc(C(=O)O)c1N	256050886	GWOLOBPSKKRXMM-UHFFFAOYSA-N	198.226	0.749	0	40	ACAB	
CCCNc1ccn(CCO)n1	256052515	NPYSWTFNRGPXMY-UHFFFAOYSA-N	169.228	0.697	0	40	ACAB	
COC1CN(c2nccc(C)n2)C1	307137679	XOGPBSDSROTHME-UHFFFAOYSA-N	179.223	0.620	0	40	ACAB	
COc1ccc(C)cc1-n1cnnn1	553548	LABKRVKBDXYQNS-UHFFFAOYSA-N	190.206	0.979	0	40	ACAB	
Cc1c(O)ccoc1=O	1293553	BANRXGCIPOQDMR-UHFFFAOYSA-N	126.111	0.654	0	40	ACAB	biogenic
Cc1n[nH]c(=O)n1C1CC1	1645401	OLMQFIGUQCDKMI-UHFFFAOYSA-N	139.158	0.215	0	40	ACAB	
CC(C)(C)C(C(=O)O)C(=O)O	1682769	NOEPPNCDAJPLKL-UHFFFAOYSA-N	160.169	0.818	0	40	ACAB	
CONS(=O)(=O)c1ccccc1	1704264	ARFKGONNPZNFOM-UHFFFAOYSA-N	187.220	0.526	0	40	ACAB	in-vitro
COC(=O)CSCc1ncon1	2557752	YSIGWRLYUMSKQH-UHFFFAOYSA-N	188.208	0.476	0	40	ACAB	
NCc1cccc(C[C@@H](N)C(=O)O)c1	4241978	YBVDQQQEPCEKPR-SECBINFHSA-N	194.234	0.100	0	40	ACAB	
O=C(O)[C@@H]1CC=C[C@@H]2COC(=O)[C@H]21	5083260	OHHBJKDDGFPHQB-FSDSQADBSA-N	182.175	0.436	0	40	ACAB	
C[C@H]1CCCCN1CC(N)=O	5675879	APOFMXCNXQMJNH-ZETCQYMHSA-N	156.229	0.346	0	40	ACAB	
CCN1CCCC[C@@H](N)C1=O	8226838	KBJPENFOWBANKE-SSDOTTSWSA-N	156.229	0.346	0	40	ACAB	
Cn1ncc(CN)c1-n1cccc1	11850984	NYKPSAPCQWXMPO-UHFFFAOYSA-N	176.223	0.670	0	40	ACAB	
O=C(O)C(=O)NCCc1ccccc1	13435966	DERVIZNSHJFZIV-UHFFFAOYSA-N	193.202	0.430	0	40	ACAB	
O=C(O)c1c(O)ccnc1O	15116063	NCFANHSNOFEDEJ-UHFFFAOYSA-N	155.109	0.191	0	40	ACAB	biogenic,in-vitro
Cc1ccc2nnn(O)c2c1	16348294	PEFBAFXTCWVHCL-UHFFFAOYSA-N	149.153	0.977	0	40	ACAB	
NCCc1ccc(C(=O)O)s1	16943025	GLCYYDYNWMTCJY-UHFFFAOYSA-N	171.221	0.948	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@H](N)C(C)C	19478754	PJSLBNWKRDGEAM-HTQZYQBOSA-N	172.272	0.884	0	40	ACAB	
CC[C@@H](C)NC(=O)CCCN	19516300	LLSTVQRQTZRJHY-SSDOTTSWSA-N	158.245	0.640	0	40	ACAB	
NC[C@@]1(O)CCc2ccccc21	19727337	STXJWRAZXHJWQO-JTQLQIEISA-N	163.220	0.779	0	40	ACAB	in-vitro
Cc1ccc(CCN)nc1	21985039	ALFLVVUSEVUACU-UHFFFAOYSA-N	136.198	0.891	0	40	ACAB	in-vitro
Cc1cc(CO)nc(C)n1	39053121	GGXRVJHRSHYGEZ-UHFFFAOYSA-N	138.170	0.586	0	40	ACAB	in-vitro
NS(=O)(=O)c1ccc2[nH]ccc2c1	39054560	VIRVXABSFUGFPJ-UHFFFAOYSA-N	196.231	0.815	0	40	ACAB	
O=CNC1(C(=O)O)CCCC1	40456338	MRJKTMFABJRNJS-UHFFFAOYSA-N	157.169	0.130	0	40	ACAB	in-vitro
CC(C)C[C@H](N)c1nc[nH]n1	42041012	HVAJZUSCYHWLMM-LURJTMIESA-N	154.217	0.851	0	40	ACAB	
CCN1C[C@@H]2C[C@H](C1)C2N	47845154	XXPXFCKDCSUTOC-DHBOJHSNSA-N	140.230	0.285	0	40	ACAB	
CC[C@]1(C)CNCCO1	47845179	DMUXSRMSHNYAGZ-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	in-vitro
CC(C)(C)N1CC[C@@H](N)C1=O	49647138	FDAXMCBBSSNYSW-ZCFIWIBFSA-N	156.229	0.345	0	40	ACAB	
CC(C)[C@@H]1C[C@@H](CO)OC1=O	52514036	SOXOWUYKYNZELJ-BQBZGAKWSA-N	158.197	0.566	0	40	ACAB	
OCn1ncc2ccccc21	62709399	RMUBNCHBHNTGPS-UHFFFAOYSA-N	148.165	0.986	0	40	ACAB	in-vitro
N[C@H]1CCN(Cc2ccoc2)C1	63048084	BBYPKKNICCRJJL-VIFPVBQESA-N	166.224	0.813	0	40	ACAB	
C[C@H](O)C[C@@H](C)CN	68577335	BSJILSAQCDSDCN-RITPCOANSA-N	117.192	0.352	0	40	ACAB	in-vitro
CCc1ncc2c(n1)CNCC2	68587491	RQQFQIHYFJXNMK-UHFFFAOYSA-N	163.224	0.685	0	40	ACAB	
CC(C)CNC(=O)c1nccn1C	69927303	ITOJSUFSGQMSOE-UHFFFAOYSA-N	181.239	0.806	0	40	ACAB	
C[C@H](O)CO[C@H]1CCOC1	74923652	YXQHTMHKFJDEHB-BQBZGAKWSA-N	146.186	0.173	0	40	ACAB	in-vitro
Nc1ccc2c(c1)C[C@@H](O)C2	74942438	IUYSLZHHPZCKSS-VIFPVBQESA-N	149.193	0.728	0	40	ACAB	in-vitro
C[C@@H]1CCN(C)[C@H](CN)C1	75769067	SQAOMMIAXLVXMC-SFYZADRCSA-N	142.246	0.675	0	40	ACAB	in-vitro
Nc1nc2ccc(F)cc2n1CCO	75947292	MEYHTQQKDVWOIT-UHFFFAOYSA-N	195.197	0.750	0	40	ACAB	
Cn1nnnc1-c1cccs1	82038214	FXGDIDUSUJRJQH-UHFFFAOYSA-N	166.209	0.939	0	40	ACAB	
CN1CCC2(CC1)C[C@@H](N)CCO2	82393015	PQZYFIHGGMLLRV-VIFPVBQESA-N	184.283	0.589	0	40	ACAB	
NC1(c2ccccn2)COC1	84328158	JQBFKBADOCVRJL-UHFFFAOYSA-N	150.181	0.266	0	40	ACAB	
Cn1cncc1[C@@H]1C[C@@H](N)CCO1	85182507	UROOQQFWCQYSFT-CBAPKCEASA-N	181.239	0.599	0	40	ACAB	
NC[C@]1(C(=O)O)CCc2ccccc21	85920847	POLDDMLOFUBGSS-LLVKDONJSA-N	191.230	0.914	0	40	ACAB	
CNC(=O)c1cc(O)ccc1N	95712222	LKOQKRDNICCKCZ-UHFFFAOYSA-N	166.180	0.334	0	40	ACAB	
CCc1cc(=O)n(CC(=O)O)c(C)n1	96531007	JYWKBJGNZZKOLD-UHFFFAOYSA-N	196.206	0.199	0	40	ACAB	
F[C@@H]1CNCC[C@@H]1N1CCC1	97757490	JYRRFTJTUNIUCA-SFYZADRCSA-N	158.220	0.392	0	40	ACAB	
N[C@@]12CC[C@H](CC1=O)C2	100180316	HTTYNQOAZQAZJT-IYSWYEEDSA-N	125.171	0.457	0	40	ACAB	
NC1[C@H]2CCC[C@H]12	100550433	JJGAHPCJQQSLTL-WHFBIAKZSA-N	97.161	0.744	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@H]2C(O)[C@@H]2C1	106853419	FTWSDBRXBABRTG-RNFRBKRXSA-N	199.250	0.844	0	40	ACAB	
OCC12CC1C2	143369089	QGFJQJCTRJWABB-UHFFFAOYSA-N	84.118	0.389	0	40	ACAB	
Cc1cc2ncn(CCO)c2cc1N	223769496	DVFLOUNGONWORL-UHFFFAOYSA-N	191.234	0.919	0	40	ACAB	
O=Cc1cccnc1OC1COC1	242463480	DCTMUGMADGGREG-UHFFFAOYSA-N	179.175	0.672	0	40	ACAB	
CC(C)Nc1cncnc1N	256053925	UETYCAHIZNVXND-UHFFFAOYSA-N	152.201	0.879	0	40	ACAB	
Cc1noc(C)c1CN[C@@H]1CC[C@@H]1O	585297333	AZIVIARONHTXCZ-ZJUUUORDSA-N	196.250	0.904	0	40	ACAB	
O[C@@H]1CC[C@@H]1Nc1ncccn1	585297453	DJJJTOHONRKFGQ-NKWVEPMBSA-N	165.196	0.412	0	40	ACAB	
OCc1cc(O)ccc1O	900388	PUZSUVGRVHEUQO-UHFFFAOYSA-N	140.138	0.590	0	40	ACAB	in-vitro
CSCC[C@@H](NC(C)=O)C(C)=O	1563585	PVLSTCFPIWBMAQ-MRVPVSSYSA-N	189.280	0.833	0	40	ACAB	
CC[C@@H](N)[C@H](O)C(C)C	1759081	KHRLRJPSKWLLPI-RNFRBKRXSA-N	131.219	0.741	0	40	ACAB	
OCc1cc(F)c(F)nc1F	2540433	PKMDOORPGWWWBE-UHFFFAOYSA-N	163.098	0.991	0	40	ACAB	
CCOC(=O)C[C@@H](C)N1CC1	5574889	QTFXPUSOHNEUAS-SSDOTTSWSA-N	157.213	0.644	0	40	ACAB	
NC[C@H](CO)Cc1ccncc1	11633066	KXCFZIVKJRDVEX-SECBINFHSA-N	166.224	0.191	0	40	ACAB	
C[C@@](O)(CN)c1ccc(F)cc1	11803527	TWYWVSYPVSKZOE-SECBINFHSA-N	169.199	0.992	0	40	ACAB	in-vitro
O=C1C[C@H](CO)CN1C[C@H]1CCCO1	11893214	QDCMBSYHXDLHAF-DTWKUNHWSA-N	199.250	0.006	0	40	ACAB	
CCc1nnc2sc(CCN)nn12	20272939	DPZDPJMIXUOYHN-UHFFFAOYSA-N	197.267	0.249	0	40	ACAB	
CCN1CCC2(CCNCC2)C1=O	23508782	XAZMRCYLTQKBBF-UHFFFAOYSA-N	182.267	0.608	0	40	ACAB	
NNc1ccnc(C(F)(F)F)n1	26440881	SSFLNLSDIUDELG-UHFFFAOYSA-N	178.117	0.781	0	40	ACAB	
COC(=O)c1cc(S)ncn1	27795835	BHEWRVZXCLVAFD-UHFFFAOYSA-N	170.193	0.552	0	40	ACAB	
N[C@H]1CCN(c2ccccc2)C1=O	33852460	CLKQZOVQZNETMH-VIFPVBQESA-N	176.219	0.751	0	40	ACAB	in-vitro
NCCCCCn1ccnn1	34439413	OFYDBAVNSTYJRY-UHFFFAOYSA-N	154.217	0.407	0	40	ACAB	
C=CC(=O)NC[C@@H]1CCCN1CC	36334132	SBEZHOUQIKOFBK-VIFPVBQESA-N	182.267	0.773	0	40	ACAB	
CNCC(=O)NCC1CCCCC1	37247583	PNOUVJAHTPRAOK-UHFFFAOYSA-N	184.283	0.902	0	40	ACAB	
N[C@H]1Cc2ccccc2C[C@H]1O	39136176	DZFUCWJCVNOGJS-VHSXEESVSA-N	163.220	0.473	0	40	ACAB	
O[C@H]1CCCN2CCCC[C@H]12	39206693	MTVNMVKUNMOINI-BDAKNGLRSA-N	155.241	0.996	0	40	ACAB	
Cn1cc(C(=O)NC(C)(C)C)cn1	40040840	PFGUBWUUHIIDPL-UHFFFAOYSA-N	181.239	0.948	0	40	ACAB	
Cc1nnc(CCCC(=O)O)n1C	42031597	RMTZZBQMYWPVQV-UHFFFAOYSA-N	183.211	0.531	0	40	ACAB	in-vitro
CCNC(=O)c1cccnc1N	50211306	SMOOYAZTCXIFNZ-UHFFFAOYSA-N	165.196	0.414	0	40	ACAB	
Cc1nccc(NC2CCNCC2)n1	54936751	XLVDWXHWXVUDFN-UHFFFAOYSA-N	192.266	0.949	0	40	ACAB	
C[C@@H](C1CC1)N(C)CC(=O)N1CCC1	65564767	OLIGKWVMXYVEKB-VIFPVBQESA-N	196.294	0.949	0	40	ACAB	
NC1CCN([C@@H]2CCOC2)CC1	69606352	QCRWDQWDIVIQCF-SECBINFHSA-N	170.256	0.198	0	40	ACAB	in-vitro
OC[C@@H]1CCCS1	69985701	CCWMXACNCKOLEO-YFKPBYRVSA-N	118.201	0.874	0	40	ACAB	in-vitro
N[C@H]1C[C@]12CCCOC2	70465614	BTFIZRFXNHMFEB-BQBZGAKWSA-N	127.187	0.514	0	40	ACAB	
Nc1ccc(N2CCCC2=O)cn1	70821402	CTPYSIBFHAXDIM-UHFFFAOYSA-N	177.207	0.791	0	40	ACAB	in-vitro
Nc1cc(C(=O)O)c(O)c(C(=O)O)c1	84230886	LZWQHDDDGHXOEL-UHFFFAOYSA-N	197.146	0.371	0	40	ACAB	
FC(F)(F)CN1C[C@H]2CNC[C@@H]2C1	88288068	PZGIVVFNSCCVNZ-RNFRBKRXSA-N	194.200	0.700	0	40	ACAB	
CN1CCC[C@H](n2cc(N)nn2)C1	95097697	YTYIQNFIJSKKPA-ZETCQYMHSA-N	181.243	0.127	0	40	ACAB	
CC1(C)[C@@H]2OCCC[C@H]2[C@]1(N)C(=O)O	95942488	KFBWPOWJKBRHNJ-XSSZXYGBSA-N	199.250	0.604	0	40	ACAB	
CCOC(=O)[C@@]12C[C@H]1CCN2	100202625	FVXMHPBISAMATP-HTRCEHHLSA-N	155.197	0.302	0	40	ACAB	in-vitro
C1CC[C@@H]2N[C@H]2C1	100223107	DINLIZUFVHTMDX-WDSKDSINSA-N	97.161	0.901	0	40	ACAB	
CN(C)C[C@@H]1[C@H]2CNC[C@H]21	100293655	HEKRAZZYXOMTOL-JIGDXULJSA-N	140.230	0.013	0	40	ACAB	
CCN1C[C@H]2CNC[C@@H](C2)C1	103583477	DXHKWPYRKNCYPI-RKDXNWHRSA-N	154.257	0.548	0	40	ACAB	
OC[C@@H]1CNC[C@H]1c1ccco1	104506210	GLPRFENRPIOHIV-JGVFFNPUSA-N	167.208	0.575	0	40	ACAB	
Cc1c(C(=O)O)ccn1CCO	108236089	AMFIHNHKWXPNSP-UHFFFAOYSA-N	169.180	0.487	0	40	ACAB	
Cn1nc(C(F)(F)F)nc1C=O	108334857	KHEGIWRXKYXWNL-UHFFFAOYSA-N	179.101	0.646	0	40	ACAB	
Nc1cncc(N2CC[C@H](O)C2)c1	122307224	BRLMFRJYTCQRGA-VIFPVBQESA-N	179.223	0.235	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@H]1C2=O	210645523	ZWQXHXDEUOMRBB-HSUXUTPPSA-N	125.171	0.313	0	40	ACAB	
C[C@H]1C(C=O)=NN[C@H]1C(F)F	217741024	LTMDNMPQUXZAJN-WVZVXSGGSA-N	162.139	0.414	0	40	ACAB	
CN1CC[C@@]2(N)C[C@H]2C1	257984999	KCABONSQESUCGT-NKWVEPMBSA-N	126.203	0.039	0	40	ACAB	
O=C(O)C(F)(F)C1COC1	258625573	XCHDVUASFLTCGL-UHFFFAOYSA-N	152.096	0.353	0	40	ACAB	
CC(C)C(=O)N1CC[C@@H]2CNCC[C@H]21	306137380	QUYZJEGMIAMVGF-NXEZZACHSA-N	196.294	0.853	0	40	ACAB	
O=C(O)Cn1nc(C2CC2)ccc1=O	307354614	XKQYMWLEDKVYHR-UHFFFAOYSA-N	194.190	0.205	0	40	ACAB	
COCc1ccnn1CCF	408716577	OLEMCEKSLIIJFM-UHFFFAOYSA-N	158.176	0.999	0	40	ACAB	
[O-][N+]1=C(c2cccs2)CN(O)C1	497187	MBTLLKXFJYNOGC-UHFFFAOYSA-N	184.220	0.710	0	40	ACAB	
CC(=O)NCCCCC(=O)O	1529588	TZZSWAXSIGWXOS-UHFFFAOYSA-N	159.185	0.377	0	40	ACAB	endogenous,in-man
CC[C@H]1CCC[C@]12NC(=O)NC2=O	1665160	VJXHIENFTGBOEC-RCOVLWMOSA-N	182.223	0.775	0	40	ACAB	
c1cncc(C2=NCCN2)c1	1675069	MBRFGGHJIHPHGK-UHFFFAOYSA-N	147.181	0.431	0	40	ACAB	
C[C@@H]1CC[C@H](C(=O)O)N1	1733835	YNSYWEFVEIFJPZ-RFZPGFLSSA-N	129.159	0.212	0	40	ACAB	
CC(=O)c1cnc(C)cn1	2015766	LPQFLJXNMCVMCO-UHFFFAOYSA-N	136.154	0.988	0	40	ACAB	in-vitro
CCCNC(=O)c1nn(C)cc1N	2537281	MTZHIXYAVHPCBS-UHFFFAOYSA-N	182.227	0.142	0	40	ACAB	
O[C@H](CF)COCC(F)(F)F	2540333	YQAQUAKNUBQELU-SCSAIBSYSA-N	176.109	0.896	0	40	ACAB	
CS(=O)(=O)NNc1ccccc1	5275120	UQPFSVMPYHXOFG-UHFFFAOYSA-N	186.236	0.563	0	40	ACAB	
C[C@@H](Cn1cccn1)C(N)=S	12394406	CSJZLFVLBIUZJC-LURJTMIESA-N	169.253	0.805	0	40	ACAB	
NC(=O)/C(=C/c1ccco1)C(N)=S	13635699	HFTVKVQEKQYCRE-XQRVVYSFSA-N	196.231	0.434	0	40	ACAB	
Nc1[nH]nc2cc(O)ccc12	14985015	GPNYASFPMYCHKY-UHFFFAOYSA-N	149.153	0.851	0	40	ACAB	in-vitro
CN(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	15412130	RUAGRISAYPWYIU-SFYZADRCSA-N	197.234	0.742	0	40	ACAB	
CC(C)CCNN	19269551	LVJAZWNACGZVRQ-UHFFFAOYSA-N	102.181	0.496	0	40	ACAB	in-vitro
C[C@@H](NCCN1CC1)C1CC1	19366389	UCNINFDEUGLNPJ-MRVPVSSYSA-N	154.257	0.690	0	40	ACAB	
CCN1CC[C@@H](NC)C1	37241619	HTLBMXFGHIAEJS-SSDOTTSWSA-N	128.219	0.300	0	40	ACAB	in-vitro
COC(=O)[C@@](C)(N)c1cccnc1	37459675	ZRYXOGOJDQMBEL-VIFPVBQESA-N	180.207	0.429	0	40	ACAB	
O=C1O[C@@H](O)c2cccc(F)c21	39644525	YZRBEOHYVNOOHA-SSDOTTSWSA-N	168.123	0.987	0	40	ACAB	
C[C@H](N)c1nc(C2CC2)n[nH]1	41058767	CEEZDHSCJXRQBH-BYPYZUCNSA-N	152.201	0.702	0	40	ACAB	
O=C1CCCc2[nH]c(=O)ncc21	72207370	GKVDLBDKFSAZPT-UHFFFAOYSA-N	164.164	0.289	0	40	ACAB	
CCn1cc(CNCCOC)c(C)n1	80076768	ATIRZPDTYIVVFF-UHFFFAOYSA-N	197.282	0.947	0	40	ACAB	
Cc1cnc2nc(C=O)nn2c1	82404901	SEDKPQNOXDKIDR-UHFFFAOYSA-N	162.152	0.245	0	40	ACAB	
Cn1nnc2ccc(C(=O)O)cc21	82869353	IRPJOTVJWOFFBR-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	in-vitro
O[C@@]1(C2CC2)CCNC1	83119859	VDDGQWSGGBMWQU-ZETCQYMHSA-N	127.187	0.121	0	40	ACAB	in-vitro
NCc1nccn1C[C@H]1CCOC1	87343282	YQXSCGQWMYBADP-MRVPVSSYSA-N	181.239	0.378	0	40	ACAB	
CC(C)(CO)N1C[C@H]2CC[C@@H]1CN2	95704797	VOAYZFCNFPAWIP-RKDXNWHRSA-N	184.283	0.194	0	40	ACAB	
CCCN1C[C@H]2CNC[C@@H](C2)C1	103710690	VBFYEJDOFOJPRM-NXEZZACHSA-N	168.284	0.938	0	40	ACAB	
CC1(C)C[C@H]1C(=N)N	104656356	GOZCTJIUMDNFPH-BYPYZUCNSA-N	112.176	0.968	0	40	ACAB	
CC(=O)OCC(=O)c1ccccn1	238140548	PKCHJOYORTYKQW-UHFFFAOYSA-N	179.175	0.827	0	40	ACAB	
OC[C@@H]1[C@H]2CC[C@H]1[C@@H](O)C2	242614834	PJHFJPQXWVYPRM-OSMVPFSASA-N	142.198	0.386	0	40	ACAB	
C[C@@H]1C[C@](C)(N)C[C@H]1N	242688020	VCULFWOAEZSESU-QYNIQEEDSA-N	128.219	0.461	0	40	ACAB	
COC(=O)Cc1ccnc(F)c1	306356340	KCHDCFBBYIIBFJ-UHFFFAOYSA-N	169.155	0.936	0	40	ACAB	
C[C@@H](O)CCNC1CSC1	306599708	HVIQAJUYABBFKU-ZCFIWIBFSA-N	161.270	0.462	0	40	ACAB	
Cn1ccn(CC2CCC2)c(=O)c1=O	1776001149	BFITXZBNCTWCDI-UHFFFAOYSA-N	194.234	0.347	0	40	ACAB	
CCSc1nc(O)nnc1C	148004	CPMDJUSQZRRXDG-UHFFFAOYSA-N	171.225	0.998	0	40	ACAB	
CNc1cc(F)nc(F)n1	3129092	PVABRRDKFJIOKJ-UHFFFAOYSA-N	145.112	0.797	0	40	ACAB	
Cc1cn(C)c2nc[nH]c(=O)c12	3852587	FWAVJMGHNQOCCR-UHFFFAOYSA-N	163.180	0.570	0	40	ACAB	
CC[C@@H]1CNC[C@@]1(C)C(=O)O	4204080	BLZJBHSEVGRBAJ-HTRCEHHLSA-N	157.213	0.707	0	40	ACAB	
N[C@H]1Nc2ccccc2NC1=O	4830928	GZDSZDOPAYSIFQ-ZETCQYMHSA-N	163.180	0.335	0	40	ACAB	
Cc1ccccc1S(=O)(=O)NN	18194111	OCVODYGWTBCBRL-UHFFFAOYSA-N	186.236	0.147	0	40	ACAB	
C1CC(OC2CC2)CCN1	18855493	PHWYYJLLFOKERS-UHFFFAOYSA-N	141.214	0.917	0	40	ACAB	
CN1CCCC[C@H]1COCC(=O)O	20440783	SDRRESHOLYVGFP-QMMMGPOBSA-N	187.239	0.572	0	40	ACAB	
C[C@@H]1CC[C@H](CC(=O)O)N1	21986761	KIZLMSXUEMECGH-PHDIDXHHSA-N	143.186	0.602	0	40	ACAB	
CC1(C)[C@@H](CO)CC=[N+]1[O-]	22058083	TUYOGUBDFMPSLK-ZCFIWIBFSA-N	143.186	0.358	0	40	ACAB	in-vitro
O=C(O)[C@H]1NCCn2cccc21	26422578	UCOVVOQXWHGWRK-ZETCQYMHSA-N	166.180	0.217	0	40	ACAB	
CSc1cc(NN)ncn1	34078838	RVJXEDCPFDONLT-UHFFFAOYSA-N	156.214	0.484	0	40	ACAB	in-vitro
CCOC(=O)C1=NO[C@@H](OCC)C1	34370487	AZYZEUWBNHVFEE-SSDOTTSWSA-N	187.195	0.688	0	40	ACAB	
C1CNC[C@@H](N2CCOCC2)C1	34791705	ITZRLXIJTDBGJS-VIFPVBQESA-N	170.256	0.071	0	40	ACAB	in-vitro
CCCCC(=O)N1CC[C@H]2CNC[C@H]21	36236777	YKWJIQVXUJPJTF-VHSXEESVSA-N	196.294	0.997	0	40	ACAB	
C[C@H](C(=O)O)c1cnccn1	39121058	SKXWKRTUQYCURO-YFKPBYRVSA-N	152.153	0.665	0	40	ACAB	
CC1(C)[C@H]2CC[C@](C(N)=O)(C2)[C@@H]1O	39281253	UUBGCPAHCMEYAN-PJKMHFRUSA-N	183.251	0.659	0	40	ACAB	
CC(=O)COc1ccc(C(N)=O)cc1	39299138	FYRCXAWNQIDLSG-UHFFFAOYSA-N	193.202	0.753	0	40	ACAB	
Cc1ccc(NC(=O)[C@H](C)N)nc1	40456483	FJPHHTAXONNJMM-ZETCQYMHSA-N	179.223	0.676	0	40	ACAB	
CC(C)Oc1ccc(CO)nn1	40883480	YADCRSYJNFOYON-UHFFFAOYSA-N	168.196	0.756	0	40	ACAB	
CCN1CC[C@@H](CC(=O)O)C1	42784360	JKIDVPKFNXLIIO-ZETCQYMHSA-N	157.213	0.803	0	40	ACAB	
CC(C)(C)OC(=O)[C@@H]1CNCCO1	43705344	CIVVMBFFZUTYIR-ZETCQYMHSA-N	187.239	0.317	0	40	ACAB	in-vitro
Cc1c(C[C@@H](C)N)cnn1C	44462098	WQLIPQMBZODCFN-ZCFIWIBFSA-N	153.229	0.618	0	40	ACAB	
Nc1ccccc1-n1cnnc1	51332664	LPLUBUYWFLUDLT-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
C1CC(OC2CNC2)C1	54931739	DYXQPNQZZMGUQT-UHFFFAOYSA-N	127.187	0.527	0	40	ACAB	in-vitro
NC(=S)[C@@H]1CN2CCC[C@@H]2CO1	57218448	XYTSWSRPTJQXAQ-RQJHMYQMSA-N	186.280	0.136	0	40	ACAB	in-vitro
CNC(=O)COc1ccc(C)c(N)c1	62702009	DYDCCLQQFIBSQE-UHFFFAOYSA-N	194.234	0.702	0	40	ACAB	
Cc1c[nH]nc1CN	82411833	YNTYLNZYNAMBNJ-UHFFFAOYSA-N	111.148	0.177	0	40	ACAB	
NC(=O)c1ccnc(-n2cccn2)c1	82615559	UZLBPZALZAMYGF-UHFFFAOYSA-N	188.190	0.366	0	40	ACAB	
CNC(=O)N1CCCC[C@H]1CCN	82635755	YUXCSYVSLQDZFB-QMMMGPOBSA-N	185.271	0.529	0	40	ACAB	
CC(C)C(=O)N1CC[C@H]2O[C@H]2C1	95097612	YVDOZQNJHNGHQI-SFYZADRCSA-N	169.224	0.642	0	40	ACAB	
COc1ncc(C(=O)O)cc1O	95763685	MWQAELRQTBXFER-UHFFFAOYSA-N	169.136	0.494	0	40	ACAB	in-vitro
CC1(Cn2cc(C(=O)O)nn2)COC1	95829303	VXCGIIMBIFXTRU-UHFFFAOYSA-N	197.194	0.013	0	40	ACAB	
CCOCC(=O)CC(=O)OC	95830574	SGEADHKTXGGOEZ-UHFFFAOYSA-N	160.169	0.155	0	40	ACAB	
CC(C)(C)[C@H](CO)C(=O)O	95883509	NOXMGVWXKGFZHA-RXMQYKEDSA-N	146.186	0.726	0	40	ACAB	in-vitro
CCN(CC)C[C@@H]1C[C@@H]1CN	96509437	YZJZGGFKTLZDEL-BDAKNGLRSA-N	156.273	0.923	0	40	ACAB	
CCS(=O)(=O)[C@H](C)C(=O)C1CC1	96518024	BWEBOWSRJVSABJ-ZCFIWIBFSA-N	190.264	0.789	0	40	ACAB	
OCC12C3[C@@H]4C5CC([C@@H]41)[C@@H]2[C@@H]53	101043657	YRPDBVIWODXMKW-IKDRCCPPSA-N	148.205	0.737	0	40	ACAB	
CCOC(=O)[C@H]1NC[C@@H]2C[C@H]12	101410535	QJFZMDWMBRUEMA-ACZMJKKPSA-N	155.197	0.157	0	40	ACAB	
CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	103107659	RLJWNHYAZXPZFE-RBXMUDONSA-N	191.230	0.813	0	40	ACAB	
C[P@]1(=O)CC[C@H](P(=O)(O)O)C1	104508212	LKUQCDZDIFQNHR-RRAGMBSWSA-N	198.095	0.929	0	40	ACAB	
CCCc1nnc(CO)o1	223764985	LFZKNGXQYMZPGL-UHFFFAOYSA-N	142.158	0.514	0	40	ACAB	
CC(=O)N1[C@@H](C)[C@H](C)N[C@H](C)[C@H]1C	225620038	VSXCRGOTCLUJJF-SPJNRGJMSA-N	184.283	0.992	0	40	ACAB	
NCC[C@@H]1C[C@@H]2CCC[C@@H]2N1	225751767	MLVCHJBYNYVFCR-YIZRAAEISA-N	154.257	0.866	0	40	ACAB	
CC(=O)c1ccnc2c1NC(=O)C2	228936521	AAWJQPBQFHFXQW-UHFFFAOYSA-N	176.175	0.779	0	40	ACAB	
CCC1(c2cc(O)n[nH]2)COC1	575421967	DIUFMZSRKTZYFR-UHFFFAOYSA-N	168.196	0.793	0	40	ACAB	
CNC(=O)c1nn(C(C)C)cc1N	685936678	PKZUCMRSDMKVNY-UHFFFAOYSA-N	182.227	0.406	0	40	ACAB	
NNC12CC(c3ccncc3)(C1)C2	1772820939	CGFFXPFKQFWOTL-UHFFFAOYSA-N	175.235	0.719	0	40	ACAB	
CCCC12CNCC(C)(CNC1)C2=O	213686	KMXYPTALDKGFEA-UHFFFAOYSA-N	196.294	0.555	0	40	ACAB	
CC(C)N1C(=O)CCC1=O	1670503	ZYRNGRIPNYDMCV-UHFFFAOYSA-N	141.170	0.544	0	40	ACAB	
OCCc1ccc[nH]1	1721467	XBVPIPOORLGFGK-UHFFFAOYSA-N	111.144	0.550	0	40	ACAB	
C[C@]1(N)CCCC[C@H]1C(=O)O	2555506	QGQOGLOVEDHNKE-XPUUQOCRSA-N	157.213	0.979	0	40	ACAB	in-vitro
CC(=O)Nc1nc(C)nn1C(C)=O	5423548	NOQHFCRRXFVYSF-UHFFFAOYSA-N	182.183	0.205	0	40	ACAB	
NCCNC(=O)c1cccs1	6222058	HKAFVQQLGBEDEZ-UHFFFAOYSA-N	170.237	0.437	0	40	ACAB	
NOCc1ccncc1	14986311	GGJNRSIKHOXICL-UHFFFAOYSA-N	124.143	0.472	0	40	ACAB	in-vitro
CCc1ccc([C@@H](O)CO)nc1	14989444	ZJVGMMAPYXDZNE-VIFPVBQESA-N	167.208	0.670	0	40	ACAB	
O=C1NC(=O)/C(=C/c2ccncc2)N1	17221941	JFEGQPTZCCZRSJ-ALCCZGGFSA-N	189.174	0.262	0	40	ACAB	
CCOC[C@H](N)CC	19735454	SXFVCTKXNFZMGD-ZCFIWIBFSA-N	117.192	0.760	0	40	ACAB	in-vitro
O=C(O)Cc1ccc2nonc2c1	20418100	PWNKVXVDVAOZMI-UHFFFAOYSA-N	178.147	0.850	0	40	ACAB	
N[C@H](CCO)Cc1ccccc1	21996234	KWEMFUSXOKYPIZ-SNVBAGLBSA-N	165.236	0.939	0	40	ACAB	in-vitro
CC(C)C[C@@H](CN)N1CCOCC1	22921512	GTEPLTLZXVWEKS-JTQLQIEISA-N	186.299	0.692	0	40	ACAB	in-vitro
O=C(O)[C@]12CNCC[C@H]1C2	32629504	PLUWVUSFPGLDMG-CAHLUQPWSA-N	141.170	0.071	0	40	ACAB	
Cc1cnc(C(=O)O)cc1N	35570298	DVTJMNCCXHPRDQ-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
C[C@H]1C[C@@H](NCCO)[C@H](C)CN1C	36908512	BWJLFQKKMQMOMN-KXUCPTDWSA-N	186.299	0.297	0	40	ACAB	
CCCC[C@@H](N)C(=O)NCC	37480398	GYTSNXDDKDIVEW-SSDOTTSWSA-N	158.245	0.640	0	40	ACAB	
CCc1ncc(C)c(=O)[nH]1	39052363	VPLWQGMFSSWEIA-UHFFFAOYSA-N	138.170	0.641	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H](F)CN1	39065941	RHTGVGPUHYZXLP-UHNVWZDZSA-N	147.149	0.161	0	40	ACAB	
CC(=O)c1cnn(C(=N)N)c1C	39071976	YBRKCCCEUOSCPK-UHFFFAOYSA-N	166.184	0.136	0	40	ACAB	
C[C@H](N)CC(C)(C)O	39244669	LYLPRVUTJGLNPP-YFKPBYRVSA-N	117.192	0.495	0	40	ACAB	
O=C(NC1CCCC1)[C@H]1COCCO1	40088319	NAVNYRXBJFEGSS-SECBINFHSA-N	199.250	0.461	0	40	ACAB	
CCN[C@H](C)CN(C)C	43816059	JQURSUCXJUAFGZ-SSDOTTSWSA-N	130.235	0.546	0	40	ACAB	in-vitro
O=C1NCCN[C@H]1c1cccs1	58438006	BBACKDMGYMXYLE-ZETCQYMHSA-N	182.248	0.509	0	40	ACAB	in-man
O=C(O)C(F)(F)c1cnccn1	69048930	PEJPRYTWSMMHOQ-UHFFFAOYSA-N	174.106	0.653	0	40	ACAB	
C[C@H](CCO)C(C)(C)O	81957039	RMJMOIGSWATFGE-ZCFIWIBFSA-N	132.203	0.776	0	40	ACAB	
C[C@@H](CCN(C)C)C(=O)O	82707845	HRBMQDPJKORETM-LURJTMIESA-N	145.202	0.659	0	40	ACAB	
Nc1nc(C2CCC2)no1	83136376	XJNWTLDCCLULCK-UHFFFAOYSA-N	139.158	0.919	0	40	ACAB	
CCNC(=O)[C@H]1CCCN[C@@H]1C	87121989	IFQFWWHHKKLOTB-SFYZADRCSA-N	170.256	0.511	0	40	ACAB	
COC[C@]1(C)C[C@H]1CO	88158585	YGVIKDZRWZDGBD-BQBZGAKWSA-N	130.187	0.651	0	40	ACAB	
N=C(N)c1cc(C(=O)O)ccn1	95883927	LWIGCXBKYOPQID-UHFFFAOYSA-N	165.152	0.064	0	40	ACAB	in-vitro
CCC(CC)[C@@H](N)C(=O)OC	96100772	FIIIVUQDQKWIKT-SSDOTTSWSA-N	159.229	0.923	0	40	ACAB	biogenic
O=c1cc2c(n[nH]1)CCCN2	96300693	RXRCJNKOALAMIY-UHFFFAOYSA-N	151.169	0.128	0	40	ACAB	
Cn1c(O)nc(Cl)c(Cl)c1=O	96524089	LTKWKNOHGYIWLK-UHFFFAOYSA-N	195.005	0.793	0	40	ACAB	
CN(C)C(=O)[C@H]1C[C@H]2CC(=O)[C@H]1C2	103697529	LABKFAMZIOXOAP-FXQIFTODSA-N	181.235	0.690	0	40	ACAB	
CN1Cc2ccc(CN)cc2C1=O	107125379	AYNLUTRSEXXTOK-UHFFFAOYSA-N	176.219	0.731	0	40	ACAB	
CC(=O)c1cc(N)on1	107217191	IFTDJDDDZXDNCX-UHFFFAOYSA-N	126.115	0.459	0	40	ACAB	
CN1CCC(CC(N)=O)CC1	118105780	XCFAROXCTBJDSD-UHFFFAOYSA-N	156.229	0.204	0	40	ACAB	
C[C@]12CCN[C@H]1CCCCC(=O)N2	205684977	JYHHPPAKGIDASD-WPRPVWTQSA-N	182.267	0.797	0	40	ACAB	
C1C[C@@H]2NCCN(C3CC3)[C@H]2C1	225717330	IUDYSYMQKMITLB-UWVGGRQHSA-N	166.268	0.975	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]1c1c[nH]cn1	225756106	WCDZMUGDPXWHCG-WDSKDSINSA-N	166.180	0.686	0	40	ACAB	
CO[C@H]1CNCC[C@@]12CCCO2	257222032	DRPKJXNVXQRNKQ-IUCAKERBSA-N	171.240	0.544	0	40	ACAB	
OC1(Cn2ccnc2)CCOCC1	307759379	RMVIGHZVVLFZBW-UHFFFAOYSA-N	182.223	0.425	0	40	ACAB	
O[C@H]1CCC1(F)F	575447658	DJFLRJGNAIMTFV-VKHMYHEASA-N	108.087	0.776	0	40	ACAB	
N[C@H]1CC[C@@H](NCCF)CC1	1857794438	DSCBXVJMSNUBLI-OCAPTIKFSA-N	160.236	0.815	0	40	ACAB	
O=c1[nH]c(O)cs1	967383	MQYUOKQDHLEQAC-UHFFFAOYSA-N	117.129	0.142	0	40	ACAB	
COc1ccc2[nH]c(=O)[nH]c2c1	2510147	AUPLVAKFTYFHTA-UHFFFAOYSA-N	164.164	0.865	0	40	ACAB	in-vitro
COC(=O)CCCN(C)C	3619369	ZJEZSISCHHJCIO-UHFFFAOYSA-N	145.202	0.501	0	40	ACAB	
CC(C)C[C@H]1CNC[C@H]1C(=O)O	3973959	WPLPJEWZNOILAV-JGVFFNPUSA-N	171.240	0.953	0	40	ACAB	
Cc1nc2nc(N)nn2c(C)c1Cl	4717275	CXIMRUDQFSZPON-UHFFFAOYSA-N	197.629	0.977	0	40	ACAB	
CC1=COCCO1	5217915	DGZFPEFJNUNGAL-UHFFFAOYSA-N	100.117	0.895	0	40	ACAB	
C[C@H](N)CCCO	6020575	JAXJUENAJXWFBX-YFKPBYRVSA-N	103.165	0.106	0	40	ACAB	in-vitro
C[C@](O)(CN)c1cccs1	11803496	ZJJKSRKFQJJIKJ-ZETCQYMHSA-N	157.238	0.914	0	40	ACAB	in-vitro
O=C(/C=C\c1ccccc1)NCCO	14451080	OSCTXCOERRNGLW-SREVYHEPSA-N	191.230	0.808	0	40	ACAB	
CCCCNC1=NC(C)(C)N=C(N)N1	17040303	KVFAJGUWZRMFKK-UHFFFAOYSA-N	197.286	0.386	0	40	ACAB	
Cc1ccccc1OCCNN	19167934	BUGCVJPDUIVJBL-UHFFFAOYSA-N	166.224	0.837	0	40	ACAB	in-vitro
N[C@H]1CCCC[C@@H]1N1CCOCC1	19278702	ZRAFIVNWDABKOL-UWVGGRQHSA-N	184.283	0.589	0	40	ACAB	
CC[C@@H](C)NC(=O)[C@@H]1CCCNC1	19409079	AMIKXULKOZXKLP-RKDXNWHRSA-N	184.283	0.901	0	40	ACAB	
C[C@H]1CCCN(C(N)=S)C1	22215474	FBICUCVLNVRHCE-LURJTMIESA-N	158.270	0.962	0	40	ACAB	in-vitro
CCN(CC)CCOCCN	32005987	YHOOQKRPLXODGK-UHFFFAOYSA-N	160.261	0.304	0	40	ACAB	in-vitro
C[C@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12	34164684	GWCMBFPHOUQTAT-DBRKOABJSA-N	174.196	0.244	0	40	ACAB	
COC(=O)c1ccc(C)nc1N	34195708	PUQVMSHLTBZBKX-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
Cc1cnc2c(cnn2CC(=O)O)c1	35655609	KICZOAAIQKXMFG-UHFFFAOYSA-N	191.190	0.824	0	40	ACAB	in-vitro
CCNC(CC)(CC)C(N)=O	37869530	HOSJDLJBYPMTAG-UHFFFAOYSA-N	158.245	0.640	0	40	ACAB	
CN[C@@](C)(CO)C1CC1	38121086	NYCSLVDKPAGMGM-ZETCQYMHSA-N	129.203	0.367	0	40	ACAB	
O=C1NCCN1C(=O)N1CCCC1	39283157	WEIOLRFYPFTIIM-UHFFFAOYSA-N	183.211	0.227	0	40	ACAB	
COC(=O)[C@H]1CCC[C@H](N)C1	39424830	ZMMITUCIAZVHCG-BQBZGAKWSA-N	157.213	0.677	0	40	ACAB	
COC(=O)[C@H]1[C@H]2C=C[C@H]2[C@@H]1C(=O)OC	45027730	BHTZSGIDPNEUGW-YWIQKCBGSA-N	196.202	0.381	0	40	ACAB	
O=C1Nc2ccccc2[C@H]2CNC[C@H]12	66354617	SVVRUBYEHXZLPQ-BDAKNGLRSA-N	188.230	0.942	0	40	ACAB	
CN(C)CCn1nccc1C(=O)O	70210950	QNTHFXHBIRYLNY-UHFFFAOYSA-N	183.211	0.143	0	40	ACAB	
NCC(=O)c1ncccc1Cl	75085496	YMHPLCLKPDZCNM-UHFFFAOYSA-N	170.599	0.876	0	40	ACAB	in-vitro
CC[C@@H](N)C(=O)C1CC1	82411310	VITSSWBCTSEKBF-ZCFIWIBFSA-N	127.187	0.703	0	40	ACAB	
C[C@H]1CC[C@@H]1CN	85632491	IAYACHHAXQZZTQ-NTSWFWBYSA-N	99.177	0.991	0	40	ACAB	
CC[C@@H]1OCC[C@H]1C(=O)O	86245344	HFPFPHAYXNXEFW-RITPCOANSA-N	144.170	0.886	0	40	ACAB	in-vitro
CCn1ncc2c(c1=O)NCCC2	95098019	RURUBHCKJUZQNE-UHFFFAOYSA-N	179.223	0.621	0	40	ACAB	
NC[C@@]12CC[C@H](CC(=O)C1)O2	100351557	FJYINJAFKNSPJK-HTQZYQBOSA-N	155.197	0.226	0	40	ACAB	
COc1ccc2c(c1)c(=O)[nH]n2C	222189024	ZDHOYIWQGJHOCY-UHFFFAOYSA-N	178.191	0.875	0	40	ACAB	
O=C1NC[C@@H](C2CCNCC2)O1	238661803	VULLCHGOLSQNFE-ZETCQYMHSA-N	170.212	0.094	0	40	ACAB	
OB1OC=C2C=CC(O)=C[C@H]12	1525740622	QTFMZQIATSSRLL-ZETCQYMHSA-N	149.942	0.763	0	40	ACAB	
CNC(=O)[C@H]1CNc2ccccc2O1	3888885	FRXGPQDQIXIIBG-SECBINFHSA-N	192.218	0.606	0	40	ACAB	in-vitro
CC1(C)OC[C@@H](COCCCN)O1	4298890	ALTVLQHLIFBSJJ-MRVPVSSYSA-N	189.255	0.503	0	40	ACAB	
C[C@@H]1C[C@H](O)CC(C)(C)N1	4299074	ONDFBGMLXISNCV-RQJHMYQMSA-N	143.230	0.898	0	40	ACAB	
N=C(N)SCCN1CCCC1=O	4713498	MNVRWLSSUTXHBX-UHFFFAOYSA-N	187.268	0.235	0	40	ACAB	
CNC(=S)Nc1cccnc1	5569913	MZRRUKGMAFNYTA-UHFFFAOYSA-N	167.237	0.998	0	40	ACAB	
CN(C)C(=O)c1cnccn1	6426129	AGPFOBMNLCROLG-UHFFFAOYSA-N	151.169	0.178	0	40	ACAB	
CC1(C)OC[C@@H](/C=C/CO)O1	8699999	OZYZQEWPEYGVRU-KGGZQZJCSA-N	158.197	0.686	0	40	ACAB	
CCN(Cc1ccccc1)C(=O)CN	11956706	AOHSSDPPKAHGEM-UHFFFAOYSA-N	192.262	0.994	0	40	ACAB	in-vitro
CS(=O)(=O)c1ccc(F)cc1N	15443639	FTVFGNHBSCURJP-UHFFFAOYSA-N	189.211	0.811	0	40	ACAB	in-vitro
O[C@H]1CC[C@H]2C[C@@H]1CC[C@H]2O	18178883	ZAFAKOTZLSQTTI-XSPKLOCKSA-N	156.225	0.918	0	40	ACAB	
O=C(O)[C@@H]1N=C2CC=CC[C@@H]2N1	19322546	RLSIHMBSDKIABT-FSPLSTOPSA-N	166.180	0.160	0	40	ACAB	
CCNC(=O)Cc1cccc(N)c1	20155006	PLDDDGWABIPPLR-UHFFFAOYSA-N	178.235	0.947	0	40	ACAB	
CC(C)(NC[C@@H]1CCCO1)C(=O)O	22122483	PSTPJEWKOBHZDQ-ZETCQYMHSA-N	187.239	0.618	0	40	ACAB	
CCCN1CCN(C[C@@H](C)N)CC1	22214317	GQVJVAGOCALQIN-SNVBAGLBSA-N	185.315	0.361	0	40	ACAB	
Nc1nccc2nccnc12	24601178	YVOLUPPVPQLTHT-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@@H](CC(=O)O)C1	34156951	BZFFVCNZMXNODA-RNFRBKRXSA-N	157.213	0.979	0	40	ACAB	
Clc1cc2c(nn1)CNCC2	35270010	RXBBFWAJORBXOQ-UHFFFAOYSA-N	169.615	0.776	0	40	ACAB	
O[C@H]1COC[C@H]1NCc1ccccc1	37873809	PPYCPKIAXTYTGE-MNOVXSKESA-N	193.246	0.536	0	40	ACAB	
CC(C)(C)C(=O)N1CCC[C@H](N)C1	41043828	XOXLNGPFBITEHA-QMMMGPOBSA-N	184.283	0.982	0	40	ACAB	
CC(C)(O)CN1CCC[C@@H]1CO	42433307	OHLOMKOFTZOBEN-MRVPVSSYSA-N	173.256	0.214	0	40	ACAB	
O=C(O[C@@H]1CCNC1)C1CCOCC1	42768841	BDOBMQXXTZITJS-SECBINFHSA-N	199.250	0.318	0	40	ACAB	
CCc1nc([C@H](C)N)n[nH]1	48630930	JYXQLWGUUVLZPQ-BYPYZUCNSA-N	140.190	0.387	0	40	ACAB	in-vitro
CCCn1cc(CO)nn1	52221628	BLCYQMFMPCIFRP-UHFFFAOYSA-N	141.174	0.180	0	40	ACAB	
O=C(O)[C@@H]1CN[C@H](C(F)(F)F)C1	57218797	BMFNEKKRPLEBFA-IMJSIDKUSA-N	183.129	0.611	0	40	ACAB	
Cc1nnsc1C(=O)NC1CC1	60300673	NSNSYCMYOIFVJW-UHFFFAOYSA-N	183.236	0.739	0	40	ACAB	
CN1CCC[C@@](C)(C(=O)O)C1	62876601	DJLRPPHMJGMZJL-MRVPVSSYSA-N	157.213	0.803	0	40	ACAB	
O=C(O)C1CN(c2nncs2)C1	70569476	QEHGOWLKIWRGIK-UHFFFAOYSA-N	185.208	0.059	0	40	ACAB	
O=C(O)[C@@H]1COc2ccccc2N1	71478300	XJOVYLOTGICYMO-ZETCQYMHSA-N	179.175	0.944	0	40	ACAB	
COc1ccc([C@]2(O)CCNC2)cc1	71506346	GAJBPAPQYHLXQB-NSHDSACASA-N	193.246	0.876	0	40	ACAB	
N=C(N)SC[C@@H]1CCCO1	71980708	SUOHEWRKLYSLCF-YFKPBYRVSA-N	160.242	0.792	0	40	ACAB	
CC(C)(C(=O)O)c1ccncn1	74338369	AFWQQQUISDFQIW-UHFFFAOYSA-N	166.180	0.839	0	40	ACAB	
CCOC(=O)C[C@@H]1CCN(C)C1	82046760	WIWJFRTXGZCEFE-QMMMGPOBSA-N	171.240	0.891	0	40	ACAB	
CC(C)(N)C1CCNCC1	82409593	IVHODKWVWHHUNB-UHFFFAOYSA-N	142.246	0.723	0	40	ACAB	
O=C(O)[C@H]1C[C@]12CCCNC2	84238834	NYMDBPDMYQKIAA-SVRRBLITSA-N	155.197	0.461	0	40	ACAB	
O=C(O)c1cncc2c1CNCC2	84308505	DWCMIXBGROJJSP-UHFFFAOYSA-N	178.191	0.426	0	40	ACAB	
NCc1ncc(C(F)(F)F)cn1	85223455	OIGKBZPONVENGZ-UHFFFAOYSA-N	177.129	0.954	0	40	ACAB	in-vitro
CCO[C@@H]1C[C@@H](N)C12CCOCC2	95883574	JUKJNEUBOWFVOM-RKDXNWHRSA-N	185.267	0.919	0	40	ACAB	in-vitro
CCO[C@@H]1C[C@](N)(C(=O)O)C1(C)C	95884102	SYHVEFMYHPPEGV-MUWHJKNJSA-N	187.239	0.604	0	40	ACAB	in-vitro
CNC(=O)[C@@H]1Cc2ccccc2CO1	96118914	JHANVJCSBVGCOI-JTQLQIEISA-N	191.230	0.874	0	40	ACAB	
C1C[C@@H]2CNC[C@@H]1O2	100004214	POOPWPIOIMBTOH-PHDIDXHHSA-N	113.160	0.137	0	40	ACAB	
CC[C@H]1C(=O)NN=C1C	100127023	UXHVLIUKMCNXNV-RXMQYKEDSA-N	126.159	0.518	0	40	ACAB	
O[C@H]1C[C@H]2C[C@H]1C[C@@H]2O	100517972	YHUQPGPXJUVMNN-VZFHVOOUSA-N	128.171	0.138	0	40	ACAB	
O=C1C[C@H]2CC[C@H]1CN2	106854041	TYIHTHRHKCYYRE-NTSWFWBYSA-N	125.171	0.327	0	40	ACAB	
O=C1NCC[C@H]2C[C@H]12	107114314	ADZAHAGYKIKDBM-WHFBIAKZSA-N	111.144	0.142	0	40	ACAB	
CON(C)C(=O)[C@@H]1COC(C)(C)C1	197996609	NRQNZDCNRWYLAF-ZETCQYMHSA-N	187.239	0.821	0	40	ACAB	
COC[C@H](C)N[C@H]1CCCC[C@H]1O	238853595	KIPBNSXYKZIXJS-LPEHRKFASA-N	187.283	0.914	0	40	ACAB	
CCC1(CC)[C@H](N)C(=O)N1C	256052671	OGDBCJUAZCZONV-ZCFIWIBFSA-N	156.229	0.345	0	40	ACAB	
Cc1cnc(CO)cc1N	306608114	VNEYUWQILBWTDK-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	
COC[C@@H]1CNC[C@H]1C	409425249	ABYWCRRRPFRFQD-RQJHMYQMSA-N	129.203	0.488	0	40	ACAB	
Cc1ccc2c(c1Cl)COB2O	642814284	CJQPJNUBLDLKOE-UHFFFAOYSA-N	182.415	0.866	0	40	ACAB	
O=c1[nH]cc(N2CCCCC2)c(=O)[nH]1	186834	FBTCYHWAZUTCFE-UHFFFAOYSA-N	195.222	0.054	0	40	ACAB	
C[C@@]1(O)CC[C@H](O)C[C@@H]1CC(=O)O	1581093	XXHPCWWHYYHTLG-BKPPORCPSA-N	188.223	0.373	0	40	ACAB	
O=C1CN2CCC[C@@H]1C2	1657460	WFYPDOYHAZFTIR-ZCFIWIBFSA-N	125.171	0.281	0	40	ACAB	
Nc1nc(N)nc(-c2ccco2)n1	1666713	ZIXSZSGPTZTMBU-UHFFFAOYSA-N	177.167	0.296	0	40	ACAB	
O=C(O)C[C@H]1C=CS(=O)(=O)C1	3882619	SLMDSFRWWIKZCT-RXMQYKEDSA-N	176.193	0.019	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](O)CN(C)[C@@H]1C	4343865	JTTKTZJDDQRYJR-PRJMDXOYSA-N	143.230	0.707	0	40	ACAB	
O=C(NC1CC1)[C@H]1CCCO1	5898260	QTZYBYCLJPKQFE-SSDOTTSWSA-N	155.197	0.444	0	40	ACAB	
Cc1nc2[nH]cc(C)c2c(=O)[nH]1	8652629	IDIRAVCQZUCWOF-UHFFFAOYSA-N	163.180	0.868	0	40	ACAB	
C[C@](O)(CN)c1ccc(F)cc1	11803529	TWYWVSYPVSKZOE-VIFPVBQESA-N	169.199	0.992	0	40	ACAB	in-vitro
NC1=NCCSC1	11920122	KLCGUDSBFDKXCQ-UHFFFAOYSA-N	116.189	0.090	0	40	ACAB	
COC(=O)[C@H]1CN2CC[C@@H]1C2	13884430	LVBCACDXSOCLCG-RQJHMYQMSA-N	155.197	0.111	0	40	ACAB	
O=C(O)/C=C1\CCC(=O)O1	16916858	PAXZFOJFQRGLPZ-ONEGZZNKSA-N	142.110	0.292	0	40	ACAB	
CCn1cc(N)ccc1=O	19265440	VBIGYFCWDSDNLA-UHFFFAOYSA-N	138.170	0.450	0	40	ACAB	in-vitro
CC(C)N(C)C(=O)C1CCNCC1	19410615	QMYFFOVYQNMFKO-UHFFFAOYSA-N	184.283	0.853	0	40	ACAB	in-vitro
COCc1cc(C)[nH]c(=O)c1CN	20442980	AEANTDNERWAHPN-UHFFFAOYSA-N	182.223	0.288	0	40	ACAB	
Cn1cccc1[C@H](N)CC(=O)O	20520752	BPSVUPTYMNDSTR-ZCFIWIBFSA-N	168.196	0.500	0	40	ACAB	
C=C(CCC(=O)OC)C(=O)O	34346840	OKHGTVXZDNDAGT-UHFFFAOYSA-N	158.153	0.580	0	40	ACAB	
C[C@H](CO)Nc1ccc(Cl)nn1	35607036	PJJZMYFAZVXVIB-RXMQYKEDSA-N	187.630	0.923	0	40	ACAB	
O=S1(=O)NCc2cc(F)ccc21	35939651	UGYJNSPJVSELQO-UHFFFAOYSA-N	187.195	0.618	0	40	ACAB	in-vitro
CCN(CCN)C1CC1	37079477	PCRMAYOLQMQWRH-UHFFFAOYSA-N	128.219	0.429	0	40	ACAB	in-vitro
NC(=S)NCC1CCC1	37180731	PPCXHDOVGOVRBQ-UHFFFAOYSA-N	144.243	0.620	0	40	ACAB	in-vitro
CCN(C)C(=O)[C@@H](N)CCSC	38866085	DAISWLQILUVNTN-ZETCQYMHSA-N	190.312	0.545	0	40	ACAB	
COC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C	39377553	LNIQYJXNDLAPKL-UHNVWZDZSA-N	172.180	0.516	0	40	ACAB	
NCc1cc(C(=O)O)ccc1F	44250040	MXJDSJQIURHDJR-UHFFFAOYSA-N	169.155	0.983	0	40	ACAB	in-vitro
OCCc1cncc(F)c1	44380232	UIYOXZUNVSOMSV-UHFFFAOYSA-N	141.145	0.756	0	40	ACAB	
c1c[nH]c(-c2nnn[nH]2)c1	44713450	GFRUZMPMDDEEMB-UHFFFAOYSA-N	135.130	0.195	0	40	ACAB	in-vitro
Cn1nc(C(F)F)c(C=O)c1O	44831831	UPWGIWVSXCOSDB-UHFFFAOYSA-N	176.122	0.876	0	40	ACAB	in-vitro
CN(Cc1cnn(C)c1)[C@@H]1CCNC1	51783566	IMUTUOLCUVNTMG-SNVBAGLBSA-N	194.282	0.214	0	40	ACAB	
CN(C)c1ncccc1O	57218667	UQENCUMESUUCBP-UHFFFAOYSA-N	138.170	0.853	0	40	ACAB	in-vitro
O=C1C[C@@H](c2ccncc2)CN1	58517890	NGECHVBQXAJIFW-MRVPVSSYSA-N	162.192	0.685	0	40	ACAB	
O=C(O)[C@H]1NCCOc2ccccc21	59570471	FILVFLSKSCKRRT-VIFPVBQESA-N	193.202	0.794	0	40	ACAB	
O=C(O)[C@@H]1CCN(c2cnccn2)C1	62133200	VQLGZTZKUSBOBJ-SSDOTTSWSA-N	193.206	0.388	0	40	ACAB	
C[C@@H]1CC[C@H](C(=O)O)O1	62715235	NWEBMMMSMHXMLR-RFZPGFLSSA-N	130.143	0.639	0	40	ACAB	in-vitro
C1CN([C@H]2CCNC2)C1	71602551	FHIICFSXQPELBP-ZETCQYMHSA-N	126.203	0.054	0	40	ACAB	in-vitro
CO[C@@H]1[C@H](C(=O)O)C1(C)C	76576516	LQMCBSPUZOFCAP-RFZPGFLSSA-N	144.170	0.742	0	40	ACAB	
C1CC2(CCN1)COCCO2	84309218	RORXKSRVCJTFQM-UHFFFAOYSA-N	157.213	0.155	0	40	ACAB	
CCc1ncc(CCOC)c(=O)[nH]1	85396525	TXTRJBMVDLYUCH-UHFFFAOYSA-N	182.223	0.521	0	40	ACAB	
Nc1cc(CO)cc(Cl)n1	95836931	ZZLHFHIBGRNFJN-UHFFFAOYSA-N	158.588	0.810	0	40	ACAB	
CCN1CCC2(CC1)C[C@H](N)CCO2	96510431	GQWIQLATIHDIOG-SNVBAGLBSA-N	198.310	0.979	0	40	ACAB	
CO[C@H](C)CNC1CCN(C)CC1	96528800	CJWKDZVBPJRIDD-SECBINFHSA-N	186.299	0.705	0	40	ACAB	
NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	100105197	ZTUUVDYQBLRAAC-LYFYHCNISA-N	137.182	0.684	0	40	ACAB	in-vitro
OC[C@@H]1N[C@H]2CC[C@H]1C2	100123429	CKGOIZORGVFPFX-ACZMJKKPSA-N	127.187	0.119	0	40	ACAB	in-vitro
N=C1CCC(=N)N1	104338073	DQDKOANVADPVQR-UHFFFAOYSA-N	97.121	0.324	0	40	ACAB	
CC1(C)C(=O)N[C@H]1C1CC1	104698001	YAUJPRYRAHUFLA-LURJTMIESA-N	139.198	0.921	0	40	ACAB	in-vitro
Nc1ncnc2c1NC(=O)CS2	217467624	UTGWUHDOBVSEAX-UHFFFAOYSA-N	182.208	0.103	0	40	ACAB	
COC(=O)C[C@@H]1CC(=O)N(C)C1	217776430	CYBLSPQZUAXOJS-LURJTMIESA-N	171.196	0.028	0	40	ACAB	
N[C@H]1C[C@H]1S(=O)(=O)c1ccccc1	217982200	BCWOIEUIRGXSFG-DTWKUNHWSA-N	197.259	0.560	0	40	ACAB	
CN(CC1(C)CC1)[C@H]1CCNC1=O	307281564	HHLOSZUBBLHLSS-QMMMGPOBSA-N	182.267	0.607	0	40	ACAB	
Cc1ccc([C@H]2CNC[C@H]2CO)o1	409423144	PACIQNCZJXVMTK-IUCAKERBSA-N	181.235	0.883	0	40	ACAB	
COC(=O)C[C@@H]1CNCC2(COC2)C1	710673629	VUQURQAGGWGGOE-QMMMGPOBSA-N	199.250	0.176	0	40	ACAB	
CC[C@H](C)n1nccc1C(N)=O	953009603	BXXGYJBWBXKMET-LURJTMIESA-N	167.212	0.953	0	40	ACAB	
O=C(O)c1nc2ccc(F)cn2n1	953064196	VGJNKGHLDJFSKZ-UHFFFAOYSA-N	181.126	0.567	0	40	ACAB	
O=C1CN[C](c2ccccc2)CO1	1560403709	CPXNOKIQMAMILW-UHFFFAOYSA-N	176.195	0.713	0	40	ACAB	
Cc1cnn(-c2nccn(C)c2=O)c1	1775985915	IGJUJBUDYHTHAZ-UHFFFAOYSA-N	190.206	0.274	0	40	ACAB	
Cc1cc(O[C@@H]2COC[C@H]2F)ncn1	1776009005	FPLXZVXKSYDQJD-HTQZYQBOSA-N	198.197	0.901	0	40	ACAB	
CCCSCC[C@H](N)C(=O)O	1593804	MFCVASZUOWEOHT-LURJTMIESA-N	177.269	0.932	0	40	ACAB	
Cc1c(O)ccc(=O)n1O	1681305	HKJWKFFPMYOILH-UHFFFAOYSA-N	141.126	0.100	0	40	ACAB	
COC(=O)NC1(C(=O)O)CCCC1	1848198	YRFODXIYZFKYQK-UHFFFAOYSA-N	187.195	0.740	0	40	ACAB	in-vitro
C[C@H]1CCCN(C(=N)N)C1	4219214	MUIXBWMLQDSNIW-LURJTMIESA-N	141.218	0.612	0	40	ACAB	
O=C1CC=NC(S)=N1	5413164	WVEPMFMDHQBYNO-UHFFFAOYSA-N	128.156	0.273	0	40	ACAB	
COC(=O)CC(=O)NC(=O)SC	5510736	NNVUDSDLTPTCPH-UHFFFAOYSA-N	191.208	0.149	0	40	ACAB	
COCCNC(=O)c1ccoc1C	6254719	VEWLNBLWSAOLPY-UHFFFAOYSA-N	183.207	0.964	0	40	ACAB	
CCSc1ncc(N)c(=O)[nH]1	17824431	QDJFYPJDXCWGLG-UHFFFAOYSA-N	171.225	0.464	0	40	ACAB	
C[C@@H]1CNC[C@H](C2CC2)O1	18879435	RNKRUMKDAJVRSL-HTRCEHHLSA-N	141.214	0.773	0	40	ACAB	in-vitro
CN(CCCN)C(=O)C1CCC1	19833863	GBRIYBSKTHYJJE-UHFFFAOYSA-N	170.256	0.594	0	40	ACAB	
Cn1ncc(C(=O)N2CCCC2)c1N	20388764	RBLGSDMUCXAQRE-UHFFFAOYSA-N	194.238	0.238	0	40	ACAB	
COc1ccc(CN2CC(O)C2)cc1	34161151	GDVPFRRDMUZZTR-UHFFFAOYSA-N	193.246	0.872	0	40	ACAB	
CCOC(=O)c1ccnc(C(N)=O)c1	36438456	QKJXZPAWGHKWCU-UHFFFAOYSA-N	194.190	0.357	0	40	ACAB	
N[C@@H](CO)c1ccc(F)c(F)c1	36949544	ONJNHFPGJRBNQM-QMMMGPOBSA-N	173.162	0.957	0	40	ACAB	
CO[C@@H]1CCCC[C@H]1NCC(N)=O	37183982	QRBKOPDLEIHDJB-HTQZYQBOSA-N	186.255	0.019	0	40	ACAB	
CN1CCCC[C@@H](N)C1	38803872	SAQGERPDKPUNKQ-SSDOTTSWSA-N	128.219	0.429	0	40	ACAB	in-vitro
C[C@@H](O)CC1CCNCC1	39340850	GHQBJLLYEHMIQT-SSDOTTSWSA-N	143.230	0.757	0	40	ACAB	
Cn1nccc1NC(=O)[C@@H]1CCCN1	44593734	WVXLTVJWZUSYAB-ZETCQYMHSA-N	194.238	0.111	0	40	ACAB	
CC(C)CN1C[C@@H]2C[C@H](C1)C2N	47845170	RKQCXMXBSOJGHN-ULKQDVFKSA-N	168.284	0.921	0	40	ACAB	
CCC(CC)(CN)NC	47953446	RMPOXZPLKRLQLR-UHFFFAOYSA-N	130.235	0.723	0	40	ACAB	
CCc1nc(CN2CC[C@H](N)C2)no1	50244002	SNSGAUCKDXPUGZ-ZETCQYMHSA-N	196.254	0.165	0	40	ACAB	
NC[C@H]1CCN(CC(F)F)C1	50247358	FRBSXPYDDLBWAN-ZCFIWIBFSA-N	164.199	0.532	0	40	ACAB	
CCn1ncnc1[C@@H]1CCCNC1	54498927	KONVSFRPAHGGEA-MRVPVSSYSA-N	180.255	0.765	0	40	ACAB	
FC(F)(F)[C@@H]1CCOCCN1	82854030	FQHKLKBBYSZVCQ-YFKPBYRVSA-N	169.146	0.927	0	40	ACAB	
NCC(=O)N1CCC[C@H]2CCC[C@H]21	83700533	YKIXPMVWSVTGBV-RKDXNWHRSA-N	182.267	0.736	0	40	ACAB	
Cn1c2c(ccc1=O)[C@H](N)CCC2	88023779	ZYBBJQYYWSIZCD-MRVPVSSYSA-N	178.235	0.721	0	40	ACAB	
CCCn1cnnc1C	88611741	MIELZMJNYYRADO-UHFFFAOYSA-N	125.175	0.997	0	40	ACAB	in-vitro
O=c1[nH]ccn2nc3c(c12)COCC3	96516333	ICTNKCPBHZYNHY-UHFFFAOYSA-N	191.190	0.095	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2CC[C@H](C1)N2	167084689	RYWPBJUZHWNQGP-RNLVFQAGSA-N	169.224	0.690	0	40	ACAB	
NCc1cc2oncc2cn1	169804272	OVSJDOJYOQHKEX-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
C[C@@H]1NCCC[C@H]1C(=O)NC1CC1	217531379	LPABOCORWYQVNX-IONNQARKSA-N	182.267	0.653	0	40	ACAB	
COC(=O)[C@H]1Cc2nc(N)sc2C1	217900665	WMJDIINUHXPDMK-BYPYZUCNSA-N	198.247	0.613	0	40	ACAB	
COC(=O)[C@]12CCC(=O)C[C@@H]1C2	218422327	BOQQNXWUEPXJST-MUWHJKNJSA-N	168.192	0.919	0	40	ACAB	
CNC(=O)N[C@@H]1CSC1(C)C	306464416	MUVZGGVWPBXXTR-RXMQYKEDSA-N	174.269	0.809	0	40	ACAB	
CCN(C)C(=O)c1cc(N)nn1C	685936557	GEDXGDQAOIKUPD-UHFFFAOYSA-N	182.227	0.094	0	40	ACAB	
N[C@@H]1C[C@H](F)CC12CCNCC2	953063158	MWFSINHYFISYBF-JGVFFNPUSA-N	172.247	0.815	0	40	ACAB	
CCCn1c(=O)n(N)c2ccccc21	348753	HAYFKZWSBANPBM-UHFFFAOYSA-N	191.234	0.927	0	40	ACAB	
Nc1cccc(NC(=O)C(=O)O)c1	1669684	RNEUWLIFSPFBQF-UHFFFAOYSA-N	180.163	0.292	0	40	ACAB	
CC[C@@H](C)C[C@@H](N)O	1716671	UKDUMSWGZZRCNQ-RITPCOANSA-N	117.192	0.700	0	40	ACAB	
CO[C@H]1CC[C@H](CO)O1	1852107	RPEIVOIQDNFJSY-PHDIDXHHSA-N	132.159	0.130	0	40	ACAB	
C[C@H]1C(=O)CCN(CCO)[C@@H]1C	4127224	QHAITLLROGOFFC-HTQZYQBOSA-N	171.240	0.278	0	40	ACAB	
CCCCNC(=O)COCC(=O)O	4784743	FHXUFSGUMDDKCP-UHFFFAOYSA-N	189.211	0.004	0	40	ACAB	
CNC(=O)Cc1ccc(OC)cc1	5510425	JKUARWCJTQQYQC-UHFFFAOYSA-N	179.219	0.984	0	40	ACAB	
CC(=O)Nc1nc(=O)c2cc[nH]c2[nH]1	8627807	NJGZQPCFKATHHP-UHFFFAOYSA-N	192.178	0.210	0	40	ACAB	
CC(C)CNC(=O)CNC1CC1	19269929	LOZHUIPUTFNMRS-UHFFFAOYSA-N	170.256	0.511	0	40	ACAB	
CC(C)[C@H](C(=O)O)n1cncn1	19409325	LYDYKIXOBKOZQQ-ZCFIWIBFSA-N	169.184	0.560	0	40	ACAB	in-vitro
CC(C)(N)C(=O)NC[C@H]1CCCO1	19672353	OCEKQQPTHJYYGJ-SSDOTTSWSA-N	186.255	0.019	0	40	ACAB	
C1CCN[C@H](CN2CCOCC2)CC1	22204474	PHUZESDXHKGAHC-NSHDSACASA-N	198.310	0.851	0	40	ACAB	in-vitro
CNc1nccc2[nH]cnc12	29221442	HYPBCFYXQPRGHA-UHFFFAOYSA-N	148.169	1.000	0	40	ACAB	in-vitro
C[C@@H]1NCCN(C(=S)S)[C@H]1C	31624007	MLENYZFKVAWVNB-WDSKDSINSA-N	190.337	0.883	0	40	ACAB	
CCN[C@H](CO)c1ccccn1	32914779	NYNKKODFHUCYJC-SECBINFHSA-N	166.224	0.725	0	40	ACAB	
CN(C)c1ccnc(CO)n1	34267491	BMQAWVNYXKTLPG-UHFFFAOYSA-N	153.185	0.035	0	40	ACAB	
O=C(CO)OCC(F)(F)F	36458712	NRBMVOHHBGFIOI-UHFFFAOYSA-N	158.075	0.084	0	40	ACAB	
Cc1n[nH]c(-c2cnccn2)n1	36960784	APIKJDSKWUQCFE-UHFFFAOYSA-N	161.168	0.570	0	40	ACAB	in-vitro
C1CNCCN(C[C@@H]2CCOC2)C1	38087001	WGFJRRTWIAMHMD-JTQLQIEISA-N	184.283	0.318	0	40	ACAB	
O=S1(=O)N=Cc2ccccc2O1	39271338	FURVSEVWPXHUEK-UHFFFAOYSA-N	183.188	0.743	0	40	ACAB	
Cn1cc(C(=O)NCC2CC2)cn1	40051574	VOQCBPNGROEKGC-UHFFFAOYSA-N	179.223	0.560	0	40	ACAB	
OC[C@@H]1OCCS1	66055205	CHFYSOCPHBZWAG-SCSAIBSYSA-N	120.173	0.068	0	40	ACAB	
NC[C@@H]1CNc2ccccc2[C@@H]1O	68590320	QJXPXNZHNRFPCE-GMSGAONNSA-N	178.235	0.720	0	40	ACAB	
CCC(=O)CNC(C)=O	72206837	HAPUMNHJBQZMBX-UHFFFAOYSA-N	129.159	0.102	0	40	ACAB	
Cc1noc([C@]2(C)CNCCO2)n1	72344525	RCTYQWLRSYJQKE-QMMMGPOBSA-N	183.211	0.213	0	40	ACAB	
NCCc1nnc2ccc(Cl)nn12	74238696	OAOVCLAISGUVNR-UHFFFAOYSA-N	197.629	0.279	0	40	ACAB	
Cn1nccc1[C@H](N)C(C)(C)O	74331342	MBJPTKHRMUKMEX-ZETCQYMHSA-N	169.228	0.191	0	40	ACAB	
Cc1c(CC(=O)O)cnn1C	82407137	KQZIPVXVEWOYJR-UHFFFAOYSA-N	154.169	0.356	0	40	ACAB	in-vitro
CN1C[C@@H]2CC(=O)C[C@H]2C1	83267592	HKVSBWUHJDYRGQ-BQBZGAKWSA-N	139.198	0.527	0	40	ACAB	
CS[C@H]1CNC[C@H]1N1CCCC1	95348363	DWOLKHBYIGXPSE-BDAKNGLRSA-N	186.324	0.786	0	40	ACAB	in-vitro
CCOC(=O)c1cccnc1CN	95642057	MFXGPGNNLRCMNW-UHFFFAOYSA-N	180.207	0.717	0	40	ACAB	
CCCNCC(=O)OC	97550217	QBMDDFSROMFCGA-UHFFFAOYSA-N	131.175	0.159	0	40	ACAB	in-vitro
CC(=O)N[C@H]1CC[C@H](O)CC1	100004295	HWAFCRWGGRVEQL-OCAPTIKFSA-N	157.213	0.426	0	40	ACAB	in-vitro
CCc1nc2[nH]c(C)cc(=O)n2n1	100137508	SYPMBCKXHBWLMY-UHFFFAOYSA-N	178.195	0.288	0	40	ACAB	
O=C(O)[C@]12CC[C@H]1C2	104723307	URZGHXFWPDANHP-NJGYIYPDSA-N	112.128	0.871	0	40	ACAB	
NC[C@@H]1CC[C@H](CN)S1	212970765	QKEMZFXFMJFOCB-OLQVQODUSA-N	146.259	0.168	0	40	ACAB	
CC1CC(CO)(C(=O)O)C1	217791602	VEENVSMUHHMJED-UHFFFAOYSA-N	144.170	0.480	0	40	ACAB	
COCCN1CC[C@@H](N)[C@H](F)C1	242701909	WRGAGXKXGAGBPZ-HTQZYQBOSA-N	176.235	0.004	0	40	ACAB	
CNC(=O)N[C@H]1CSC1(C)C	306464418	MUVZGGVWPBXXTR-YFKPBYRVSA-N	174.269	0.809	0	40	ACAB	
FC(F)[C@H]1[C@H]2CNC[C@H]21	307472265	TWOADOJJSNEDES-ZXFHETKHSA-N	133.141	0.717	0	40	ACAB	
CC1=C[C@@H]2CC(C)=NN2C(=N)N1	408969267	KIZDAHJAILWNNW-SSDOTTSWSA-N	164.212	0.878	0	40	ACAB	
CC(C)(C)[S@](=O)[N@@]1CC12COC2	1857524542	FHCANTYZNAHYTO-CABZTGNLSA-N	189.280	0.533	0	40	ACAB	
Cc1oc(N)c(C(N)=O)c1C	128732	BQXCDXMEUBIDFH-UHFFFAOYSA-N	154.169	0.578	0	40	ACAB	
[O-][n+]1ccc2c(ccn2O)c1	518255	WEQVLELOLICAHG-UHFFFAOYSA-N	150.137	0.512	0	40	ACAB	biogenic
COC(=O)/C=C/Cn1cncn1	1392007	JPTCOKRYRDIGTC-NSCUHMNNSA-N	167.168	0.007	0	40	ACAB	
Clc1cc(N2CC2)nc(N2CC2)n1	1679676	CUINYHNUVZSCAS-UHFFFAOYSA-N	196.641	0.770	0	40	ACAB	
CCOC(=O)c1ccc[n+]([O-])c1	1701719	HPFQJBOXPBNOJK-UHFFFAOYSA-N	167.164	0.497	0	40	ACAB	in-vitro
C[C@H]1OCC[C@@H](C(=O)O)O1	2581371	AGUWJLDAYXVSBT-WHFBIAKZSA-N	146.142	0.223	0	40	ACAB	
CNC[C@H](O)COC1CCCCC1	4290914	JFKAAPYQOAYPDN-VIFPVBQESA-N	187.283	0.916	0	40	ACAB	
Sc1nnnn1-c1cccnc1	4343373	OFGJTUHYIGMNPN-UHFFFAOYSA-N	179.208	0.346	0	40	ACAB	
Cc1sc2nn[nH]c(=O)c2c1C	5009471	LBNCCMAHONWTQC-UHFFFAOYSA-N	181.220	0.996	0	40	ACAB	in-vitro
Cc1cc(N)ccc1-n1cnnn1	6804295	SSVSIXSYXPJJEB-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	in-vitro
Cc1nc(N)sc1C(=O)N1N=N1	8656938	NRSPGAQLTQKASF-UHFFFAOYSA-N	183.196	0.772	0	40	ACAB	
[O-][n+]1cccc2ncccc21	13213211	AYLMBHYYHDDFAT-UHFFFAOYSA-N	146.149	0.868	0	40	ACAB	
Cc1ncc(O)c(N)n1	13517859	APMWJVUIUZNXCZ-UHFFFAOYSA-N	125.131	0.073	0	40	ACAB	
O=c1[nH]cnc2nc3n(c12)CCS3	13763797	BZQHKDFKNSRSQW-UHFFFAOYSA-N	194.219	0.225	0	40	ACAB	
CC(C)[C@@H]1CC[C@](C)(O)[C@@H](O)[C@@H]1O	14588517	NVGQNYUHEDOFOJ-JXUBOQSCSA-N	188.267	0.525	0	40	ACAB	
O=C1C[C@H](Nc2ccccc2)C(=O)N1	15084354	BUXMOFUBRLIEHQ-QMMMGPOBSA-N	190.202	0.514	0	40	ACAB	
CCN(CC)c1ncc(C)c(=O)[nH]1	18102999	INUONNKAXOJGEW-UHFFFAOYSA-N	181.239	0.925	0	40	ACAB	
CCC[C@@H](N)[C@@H](O)C1CC1	21398479	IVDBJLNKTYSLBG-SFYZADRCSA-N	143.230	0.885	0	40	ACAB	
COc1ccc(N)c(C(=O)O)n1	32149902	DDAPSAVXCBGGBC-UHFFFAOYSA-N	168.152	0.371	0	40	ACAB	
COC/C=C/C(=O)OC	32302065	JMXSTMJTPSFRNI-ONEGZZNKSA-N	130.143	0.362	0	40	ACAB	
CCCN[C@@H](CC)C(=O)N(C)C	33608248	ZTQZPLOALMHVJS-QMMMGPOBSA-N	172.272	0.853	0	40	ACAB	
NS(=O)(=O)c1ncccc1Cl	34336899	GKUCJXBCPCCSDU-UHFFFAOYSA-N	192.627	0.382	0	40	ACAB	
COC(=O)c1cnc2nccn2c1	37593684	UXVKCJJXFHSBHE-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
CN[C@@H](CN)c1ccc(OC)cc1	50269788	QMHQCTSXFICLFV-JTQLQIEISA-N	180.251	0.914	0	40	ACAB	
O=C(O)CCCn1ncccc1=O	61401933	GDXLKXUCMYFUBR-UHFFFAOYSA-N	182.179	0.108	0	40	ACAB	
Cc1ccc([C@H]2C[C@]2(N)C(=O)O)o1	62713308	SNGCERIPRMFZBM-HZGVNTEJSA-N	181.191	0.857	0	40	ACAB	
COc1nnc2c(n1)c(C)nn2C	68602637	UYASAMOGGNJIDS-UHFFFAOYSA-N	179.183	0.075	0	40	ACAB	
COC[C@@](C)(N)C(F)(F)F	71790751	QXPPNVUUCDLFIE-SCSAIBSYSA-N	157.135	0.913	0	40	ACAB	in-vitro
CNC(=O)COCc1cccc(N)c1	72220905	WFCDJZMYFJCXBR-UHFFFAOYSA-N	194.234	0.531	0	40	ACAB	
C[C@H]1SCC[C@@H]1N	72266671	IHJAUMYYRHUBBQ-UHNVWZDZSA-N	117.217	0.839	0	40	ACAB	
Cn1cc2c(n1)C[C@H](C(=O)O)C2	74338319	UDENNRDWTVTBPJ-RXMQYKEDSA-N	166.180	0.220	0	40	ACAB	
c1cnnc([C@@H]2CCNCCO2)c1	82871438	JZOFAQMVQQBHKC-VIFPVBQESA-N	179.223	0.528	0	40	ACAB	
Cc1cc(OC2CNC2)cc(=O)o1	96034692	URPCEVQQXFJZGV-UHFFFAOYSA-N	181.191	0.299	0	40	ACAB	
OCCNC[C@@H]1C[C@@H]2C=C[C@@H]1C2	100001978	VVQJETZGBWTNJT-BBBLOLIVSA-N	167.252	0.781	0	40	ACAB	
COC(=O)C1C[C@H]2CC[C@H](C1)C2O	101022613	GMWFENFCQKGHRZ-PZYMCFGQSA-N	184.235	0.957	0	40	ACAB	
CCCC[SnH]=O	195755684	UVGCGWBRFRAOJK-UHFFFAOYSA-N	192.834	0.987	0	40	ACAB	
Cn1nc(-c2ccccn2)cc1CN	219297144	FKHPYFQFHCCEHP-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CCCN[C@H]21	250433444	UZUQEDOJHUVIDO-FSDSQADBSA-N	155.197	0.157	0	40	ACAB	
C[C@H]1CCN[C@H]1C(C)(C)O	575421889	CGLSHZNBMRQELI-NKWVEPMBSA-N	143.230	0.755	0	40	ACAB	
CC(=O)N[C@@H]1CC[C@@]1(C)O	1775973752	NWAIUQNULOFHTI-RNFRBKRXSA-N	143.186	0.036	0	40	ACAB	
CNCC(=O)c1cccc(O)c1	2576822	BDLRAEZKFVYJPW-UHFFFAOYSA-N	165.192	0.794	0	40	ACAB	in-vitro
O=C1C[C@H](CO)CN1C1CCCC1	11893182	VXTFDSXIUJNDQV-QMMMGPOBSA-N	183.251	0.770	0	40	ACAB	
Cn1ccc(=O)c(O)c1	13558677	KRBOPJCIZALTNX-UHFFFAOYSA-N	125.127	0.091	0	40	ACAB	in-vitro
C[C@H]1SCC[C@@H]1O	14724332	HAUQWGSXLBQNPN-UHNVWZDZSA-N	118.201	0.873	0	40	ACAB	endogenous,in-man
NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1	19472637	LGNJUPFFTXYXON-CSMHCCOUSA-N	168.240	0.392	0	40	ACAB	in-vitro
CCNC(=O)[C@@H](N)[C@@H](C)CC	19483419	JZAVLWNRYOVJON-BQBZGAKWSA-N	158.245	0.496	0	40	ACAB	
Nc1c[nH]nc1-c1cn[nH]c1	19737402	NZKYXXUWDLQMJK-UHFFFAOYSA-N	149.157	0.382	0	40	ACAB	
Cc1cc(NC(=O)[C@H](C)N)n(C)n1	40456467	ONEAEHRAJPTGEE-LURJTMIESA-N	182.227	0.014	0	40	ACAB	
CCc1noc(-c2ccc[nH]c2=O)n1	45894002	UDGAXNOZEWPCHI-UHFFFAOYSA-N	191.190	0.987	0	40	ACAB	
Cc1[nH]nc2c1CN(C)CC2	49474123	VMLMUXCABSCHDV-UHFFFAOYSA-N	151.213	0.706	0	40	ACAB	
CC(=O)Cc1cnn(C)c1	50541847	BDBSPVDTFBEZLJ-UHFFFAOYSA-N	138.170	0.552	0	40	ACAB	in-vitro
CN(C)c1cccc(CO)n1	51041756	GBNLHIYJOSNQGZ-UHFFFAOYSA-N	152.197	0.640	0	40	ACAB	
CCOC(=O)C(=O)NC1CCC1	52213869	MZBMNLSRPLCFNR-UHFFFAOYSA-N	171.196	0.218	0	40	ACAB	
O=C(NC1CCOCC1)N1CCCC1	62063796	RONBMLRYZSRASX-UHFFFAOYSA-N	198.266	0.971	0	40	ACAB	
O=C1CCCC[C@@H](C(=O)O)N1	68575406	PKCIDMQPMJHMGR-YFKPBYRVSA-N	157.169	0.130	0	40	ACAB	in-vitro
CC(C)OC(=O)c1cc(N)n[nH]1	70821022	IZSXIFYGZLPZDE-UHFFFAOYSA-N	169.184	0.557	0	40	ACAB	
O=C(O)[C@@H]1CCNCC1(F)F	76594979	DSWSNADCSHIEOB-BYPYZUCNSA-N	165.139	0.316	0	40	ACAB	in-vitro
CNC1CCC(N(C)C(C)=O)CC1	79438056	JSQGQYOQHRTRBA-UHFFFAOYSA-N	184.283	0.995	0	40	ACAB	
CCn1c(C)ccc(N)c1=O	82521150	YPBVKBVBNITWIE-UHFFFAOYSA-N	152.197	0.759	0	40	ACAB	
CC[C@@H](C)[C@@H]1COC(N)=N1	83964453	VCTXFDDKPQYWRY-RITPCOANSA-N	142.202	0.746	0	40	ACAB	
Cn1nnc2cccc(C(=O)O)c21	84326004	WTSDEEIKBRDWIN-UHFFFAOYSA-N	177.163	0.667	0	40	ACAB	in-vitro
CCN(CC)C[C@H](C)N	95079698	ZGZHNQPTNCGKHS-ZETCQYMHSA-N	130.235	0.675	0	40	ACAB	in-vitro
CCOC(=O)C[C@H]1CCO1	95093137	KUYFAJSMQUSUCX-ZCFIWIBFSA-N	144.170	0.729	0	40	ACAB	
OCc1ccc2c(n1)CCNC2	95775475	IFMHSDZUDAPKHB-UHFFFAOYSA-N	164.208	0.220	0	40	ACAB	
COC(=O)[C@@H]1CCCn2cnnc21	96509915	YMUWKQMZRXVJPW-ZCFIWIBFSA-N	181.195	0.329	0	40	ACAB	
COC1(OC)C(C)=NC(C)(C)N1[O]	104429505	RWHIRYNPFDFZBA-UHFFFAOYSA-N	187.219	0.791	0	40	ACAB	
CC[C@]1(C)C[C@@H]1C(N)=O	104586721	GTSKVWYFRKYSOD-IYSWYEEDSA-N	127.187	0.908	0	40	ACAB	
C/C(N=O)=C1/C=[N+](C)NS1	198383951	YEIKWSFODPGHLN-UHFFFAOYSA-O	158.206	0.864	0	40	ACAB	
C[S@@](=O)Cc1cccnc1	207138386	UKEFGIFPIOLTSL-SNVBAGLBSA-N	155.222	0.960	0	40	ACAB	
OCc1cnnn1Cc1ccco1	225766661	BYZHAFKUXUZBII-UHFFFAOYSA-N	179.179	0.412	0	40	ACAB	
C[C@@H]1CO[C@]2(CCOC[C@H]2N)C1	242495184	FYJSIJDMWZTHCO-DJLDLDEBSA-N	171.240	0.529	0	40	ACAB	
Cc1cc(N(C)[C@H]2CC[C@H]2O)ncn1	585297834	LBMZHNLOPLMAKO-DTWKUNHWSA-N	193.250	0.745	0	40	ACAB	
CC(=O)N1C[C@H](N)CC(F)(F)C1	606302492	UKCLFNIUICOOQY-ZCFIWIBFSA-N	178.182	0.201	0	40	ACAB	
Nc1cccc2c(=O)c(O)c[nH]c12	685937809	SOPIPWSVWNZCGH-UHFFFAOYSA-N	176.175	0.816	0	40	ACAB	
Cc1cc(C)n(O)c(=O)c1	1720	QVWDCUMRWIBGJX-UHFFFAOYSA-N	139.154	0.702	0	40	ACAB	in-man
CC(=O)Nc1ccc2n(cc[n+]2C)c1	387367	DAHSKKRDWIYSQB-UHFFFAOYSA-O	190.226	0.722	0	40	ACAB	
Cc1nc(N)c2cnn(C)c2n1	1680620	UPZKDMZTYWNVST-UHFFFAOYSA-N	163.184	0.254	0	40	ACAB	
O=C(O)[C@@H]1C(=O)O[C@@H]2CCCC[C@H]21	4742578	VYXVINFEYFUPHJ-FSDSQADBSA-N	184.191	0.803	0	40	ACAB	
CCCCOCCOC[C@@H](O)CO	5420364	MXYFKCXJUTWHLU-VIFPVBQESA-N	192.255	0.173	0	40	ACAB	
C=CC(=O)N[C@@H](C(=O)O)C(C)C	6358763	UHWCAAMSQLMQKV-SSDOTTSWSA-N	171.196	0.398	0	40	ACAB	
OC[C@@H]1C[C@H]2CCCCN2O1	12351283	XFOFPODBJSDQGB-SFYZADRCSA-N	157.213	0.537	0	40	ACAB	
Cc1cnc(NC(=O)CCN)s1	19430853	VFAUPEXODBURCI-UHFFFAOYSA-N	185.252	0.739	0	40	ACAB	
COCCNC(=O)CCc1ccco1	36140148	QUDCXGNXRISDQC-UHFFFAOYSA-N	197.234	0.975	0	40	ACAB	
OCc1nnc2ccc(Cl)nn12	37731416	RDZXJFHVKJANKN-UHFFFAOYSA-N	184.586	0.270	0	40	ACAB	in-vitro
C[C@H](O)[C@@H]1CCCO1	38915829	FGNVEEOZAACRKW-WDSKDSINSA-N	116.160	0.546	0	40	ACAB	in-vitro
COc1nc(C)c(F)c(=O)[nH]1	38973072	DSJDAYXYEHYGGC-UHFFFAOYSA-N	158.132	0.226	0	40	ACAB	
CC1(C)[C@@H]2CC[C@@](C(N)=O)(C2)[C@@H]1O	39281251	UUBGCPAHCMEYAN-BRDIYROLSA-N	183.251	0.659	0	40	ACAB	
COC(=O)c1ccc(Cl)c(=O)[nH]1	47202595	WDIXHYQKZMVNEA-UHFFFAOYSA-N	187.582	0.815	0	40	ACAB	
C[C@H]1N=Nc2c(C(N)=O)ncn2C1=O	52509394	HVCFAINNORHGHC-GSVOUGTGSA-N	193.166	0.108	0	40	ACAB	
CC(C)C(=O)N1CCNC[C@@H]1C	54369992	OZOSYPUCRXIOTA-QMMMGPOBSA-N	170.256	0.463	0	40	ACAB	
COCCn1cnnc1[C@@H]1CCCN1	54526052	ZGUZEPQBLDVTPT-QMMMGPOBSA-N	196.254	0.349	0	40	ACAB	
CC(C)(C)OC(=O)[C@H](N)CCN	64219640	RTXHCGMQVKSQQC-ZCFIWIBFSA-N	174.244	0.004	0	40	ACAB	
C(CNC1=NCCN1)COCC1CC1	65503038	UWDHEKXJVIYTRY-UHFFFAOYSA-N	197.282	0.352	0	40	ACAB	
CNCc1cncc(F)c1	69049542	QLZVZSJLHZNQMB-UHFFFAOYSA-N	140.161	0.940	0	40	ACAB	
NCc1ccc2c(c1)C(=O)NCC2	70531821	ATJDZCZAGYKBTH-UHFFFAOYSA-N	176.219	0.431	0	40	ACAB	in-vitro
O[C@@H]1CCN[C@@H](C(F)(F)F)C1	71624561	MNFGDTYUQGCQBE-RFZPGFLSSA-N	169.146	0.662	0	40	ACAB	in-vitro
CNCc1ccn(C(F)F)n1	72209723	NJVXTDOVVPQVNQ-UHFFFAOYSA-N	161.155	0.998	0	40	ACAB	
C[C@@H](CCN)C(C)(C)N	85388920	IFDXKEMLINMVHJ-LURJTMIESA-N	130.235	0.709	0	40	ACAB	
Nc1ccc2c(c1)S(=O)(=O)NC2	87493663	MJRBDTGIFOARNW-UHFFFAOYSA-N	184.220	0.061	0	40	ACAB	
O[C@H]1CCCc2[nH]cnc21	88189665	DOJPIIWNSVOZGM-LURJTMIESA-N	138.170	0.779	0	40	ACAB	
CCOC(=O)c1cnn2ncccc12	95707890	PUPUDVIDTGFPDP-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	in-vitro
CCNC(=O)N1CCC[C@]1(C)CO	95946287	YGNFRLWBZLSXQK-SECBINFHSA-N	186.255	0.563	0	40	ACAB	
O=C1CC(O)=NC(c2ccccn2)=N1	100047466	OACKMSQTXSOWMU-UHFFFAOYSA-N	189.174	0.715	0	40	ACAB	
CCc1cc(O)n(C)n1	100651686	ZOQAXQQCLJZVGF-UHFFFAOYSA-N	126.159	0.688	0	40	ACAB	
COC(=O)/C=C(\N)C1CC1	104583885	HNQBIOJSZLEDCJ-XQRVVYSFSA-N	141.170	0.412	0	40	ACAB	
CCC(=O)N1CCCNC1	104701756	UOIGFAMGVMVFEP-UHFFFAOYSA-N	142.202	0.176	0	40	ACAB	
O=C1CC[C@H]2C[C@H]12	106841869	HFCMQKFXCMZZMZ-WHFBIAKZSA-N	96.129	0.985	0	40	ACAB	
Cc1cc(C)nc(C2CNC2)n1	116977864	MAZAVIFVSBBCOM-UHFFFAOYSA-N	163.224	0.780	0	40	ACAB	
O=c1[nH][nH]c2c1[C@H]1CCC[C@@](O)(C2)C1	217618315	IYSDURCGAGUCMM-WKEGUHRASA-N	194.234	0.648	0	40	ACAB	
CCOCCO[C@@H]1CN[C@@H](C)C1	217860819	OBIYSXGGBHDCAU-IUCAKERBSA-N	173.256	0.790	0	40	ACAB	
C[C@@H]1C[C@H](O)CN1CCF	217872949	GZQCHPVCZPYNCG-RQJHMYQMSA-N	147.193	0.411	0	40	ACAB	
CCc1ncc(CNCC(=O)O)cn1	218749522	FULFWEKBEHSHGW-UHFFFAOYSA-N	195.222	0.213	0	40	ACAB	
N[C@H](C(=O)O)C12CC(F)(C1)C2	258839722	WHYWSVCITOXRSF-SIZQZZMJSA-N	159.160	0.291	0	40	ACAB	
CCc1nc(C(=O)OC)cnc1O	260292891	MHPRNLJTTPCXNU-UHFFFAOYSA-N	182.179	0.531	0	40	ACAB	
NC(=O)[C@@H]1CCCN1C1CCC1	307564594	BLADZAUJBOAIQV-QMMMGPOBSA-N	168.240	0.489	0	40	ACAB	
CC(=O)N1C[C@H](C(=O)O)C(F)(F)C1	575584263	SZFMMJMFEPWALX-RXMQYKEDSA-N	193.149	0.185	0	40	ACAB	
CCNC(=O)N1CC[C@H](C(C)=O)C1	585148603	BYDDHOSMGRMASZ-QMMMGPOBSA-N	184.239	0.627	0	40	ACAB	
Cc1nc2sccc2c(N)[n+]1[O-]	334216	QMRXIWCFNREXOP-UHFFFAOYSA-N	181.220	0.820	0	40	ACAB	
NC(=O)c1nnsc1-c1ccco1	1689770	JVBJCTDZLAGDTF-UHFFFAOYSA-N	195.203	0.897	0	40	ACAB	
COC(=O)/C=C/[C@@H]1O[C@@H]1C	4025790	NHKDLPHFEIBSQR-ZRKSVAJOSA-N	142.154	0.503	0	40	ACAB	biogenic
CC1CCN(C(=N)N)CC1	4219215	NIWNTTFADJMCIT-UHFFFAOYSA-N	141.218	0.612	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](CN)C[C@H](CO)C1	4713437	OCRWQOBBCGSFAT-HRDYMLBCSA-N	157.257	0.990	0	40	ACAB	in-vitro
C[C@H]1CCC[C@H]1[C@H](N)C(=O)O	6416648	LWJMUVKUZWQFOY-XVMARJQXSA-N	157.213	0.835	0	40	ACAB	
C[C@](CN)(Cc1ccncc1)C(=O)O	11633090	GIAAAQQDRNWTNR-SNVBAGLBSA-N	194.234	0.674	0	40	ACAB	
CCN(CC)C(=O)[C@H](C)N	11957964	NLPULXIOEMWFQS-LURJTMIESA-N	144.218	0.202	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CNc2ncccc2O1	20357940	UKEQICPGQJOSKO-LURJTMIESA-N	180.163	0.339	0	40	ACAB	
CN1CCNCC12CCCC2	20381083	QTTCFJXNEWPIQU-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	
CC(C)(C)N(CC(=O)O)N=O	31637745	VOYWEVGGNUNHMZ-UHFFFAOYSA-N	160.173	0.853	0	40	ACAB	
Cc1nc2cc(C(N)=O)ccc2[nH]1	32198429	PQIDOPJNWRKXSZ-UHFFFAOYSA-N	175.191	0.970	0	40	ACAB	
CC1CC(C(=O)O)(C(=O)O)C1	38415894	GKVKVZPOHYYBQA-UHFFFAOYSA-N	158.153	0.572	0	40	ACAB	
O[C@@H]1C=C[C@H]2[C@H]3C=C[C@H]([C@@H]3O)[C@@H]21	43761729	FKBOWALOYJKNSP-HDBWYCHPSA-N	164.204	0.326	0	40	ACAB	
O=c1nc(-c2cccs2)[nH]c(=O)[nH]1	49474245	IBXDLMHHPFOCDS-UHFFFAOYSA-N	195.203	0.187	0	40	ACAB	
CCN1C[C@H](C)N[C@@H](C)C1	70533556	WETMGCUENOHMKS-YUMQZZPRSA-N	142.246	0.689	0	40	ACAB	in-vitro
C=CC(=O)NCc1ccnn1C	70905171	FSWLOFXQDUIMJO-UHFFFAOYSA-N	165.196	0.222	0	40	ACAB	
C[C@H]1NC(=O)c2cccnc21	72207343	DVRGBTGMVPZQLB-RXMQYKEDSA-N	148.165	0.886	0	40	ACAB	
NCc1ccnn1CC(F)(F)F	72209663	VQOOQQXZMXANBT-UHFFFAOYSA-N	179.145	0.904	0	40	ACAB	
CCn1cc(N)c(N)n1	72339721	SJIBBULYRPGCOV-UHFFFAOYSA-N	126.163	0.067	0	40	ACAB	
CCN(CC)C[C@@H](F)C(=O)O	74942017	WSXCHVHNIYVVSW-ZCFIWIBFSA-N	163.192	0.751	0	40	ACAB	in-vitro
CNC[C@H]1CCCC[C@H]1O	75529129	QJBNIGRBINVWPM-HTQZYQBOSA-N	143.230	0.757	0	40	ACAB	in-vitro
O=C(Nc1ccccc1)C1CNC1	77010711	UOYXQHJVDQQDKD-UHFFFAOYSA-N	176.219	0.845	0	40	ACAB	
CN(C)Cc1ncn2c1CNCC2	82396326	ARSFPZCGIDWGHT-UHFFFAOYSA-N	180.255	0.048	0	40	ACAB	
CC(C)(C)CC[C@@H](N)C(N)=O	83144600	VTCAPSIEEUTMNG-ZCFIWIBFSA-N	158.245	0.625	0	40	ACAB	in-vitro
C[C@@]1(C(=O)O)CNC[C@H]1C(F)(F)F	83294599	NAGICEHQYRMULB-INEUFUBQSA-N	197.156	0.859	0	40	ACAB	
N[C@]1(C(=O)O)CC12CCCC2	84238896	AGMLJNONHUPFPA-QMMMGPOBSA-N	155.197	0.733	0	40	ACAB	
COCc1cc(N)nc([C@H](C)OC)n1	86590768	IPFXNWFMMFFFCP-LURJTMIESA-N	197.238	0.913	0	40	ACAB	
O=C(CO)Cc1ccc(F)cc1	88604427	AWJQXXIADJSVOP-UHFFFAOYSA-N	168.167	0.930	0	40	ACAB	
Nc1n[nH]cc1C1CCOCC1	98213880	UYOIILMAJHSOIF-UHFFFAOYSA-N	167.212	0.886	0	40	ACAB	
CN(C)C[C@@]12C=C[C@](C)(CC(=O)C1)O2	100351458	RHOSJXROBRGAPN-GHMZBOCLSA-N	195.262	0.995	0	40	ACAB	
CC[C@@H](N)COC1COC1	165426522	HBQIJWKDJVGGGA-ZCFIWIBFSA-N	145.202	0.139	0	40	ACAB	
C[C@@]1(CN)CC1(F)F	407985728	KDDIGODUIPLHRM-BYPYZUCNSA-N	121.130	0.990	0	40	ACAB	
O=C(O)[C@@H]1CCC(F)(F)C[C@H]1O	575440915	YLVSZGFLRVWRNF-RFZPGFLSSA-N	180.150	0.867	0	40	ACAB	
CN(C)C(=N)C(=N)N(C)C	1716316	UCOVDBWQUZHWMI-UHFFFAOYSA-N	142.206	0.064	0	40	ACAB	
OCCSc1ncnc2nc[nH]c12	4429289	SHRKKWGQANDMND-UHFFFAOYSA-N	196.235	0.437	0	40	ACAB	
O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2O	5157310	YHUQPGPXJUVMNN-AXMZGBSTSA-N	128.171	0.138	0	40	ACAB	
CC(=O)[C@@H](C)CN(C)C	6020696	SDABKFFSTRDBBD-LURJTMIESA-N	129.203	0.773	0	40	ACAB	
Sc1nnn(-c2ccccc2)n1	6344848	CRQLNIZHIWNNFD-UHFFFAOYSA-N	178.220	0.951	0	40	ACAB	
CCSc1nc(NC(C)=O)n[nH]1	9926587	RWGYUYBCQJTSED-UHFFFAOYSA-N	186.240	0.875	0	40	ACAB	
CC1CCC(O)(CN)CC1	11755850	RJQBUUHZMHXGEM-UHFFFAOYSA-N	143.230	0.886	0	40	ACAB	in-vitro
COC(=O)c1cnn(C)c1C	12395972	IFTFDQGCTIBBPM-UHFFFAOYSA-N	154.169	0.515	0	40	ACAB	
O=C1C=CC(=O)N1CC1CC1	19972275	HDMOQTLXFABGIC-UHFFFAOYSA-N	151.165	0.321	0	40	ACAB	
CC1(CCC(=O)O)OCCO1	22063085	LLYSZAUNEYRNQM-UHFFFAOYSA-N	160.169	0.614	0	40	ACAB	in-vitro
CCN(CC)[C@@H](C)C(=O)OC	22122923	SLWBCYUQOTYQMJ-ZETCQYMHSA-N	159.229	0.890	0	40	ACAB	
O=C1COc2ncccc21	25924368	ZJPIJNDXTHFFMU-UHFFFAOYSA-N	135.122	0.657	0	40	ACAB	
O=C(O)[C@@]12CC[C@@H](C1)NC2	32629514	GSEADFBJEDRQEZ-FSPLSTOPSA-N	141.170	0.213	0	40	ACAB	
Cc1n[nH]c(=O)c2c(C)noc12	34343160	ZWYHMXZXRRWIKC-UHFFFAOYSA-N	165.152	0.528	0	40	ACAB	
CC1(C)C[C@](C)(N)C(=O)O1	39072787	PSNZNUVVVCXRNM-ZETCQYMHSA-N	143.186	0.429	0	40	ACAB	
OCCCOc1ccncc1	39089233	HLWIOFLZKFTSHE-UHFFFAOYSA-N	153.181	0.843	0	40	ACAB	
Cc1c[nH]c(=O)cc1C	39245780	FLKBNILXXMIRFX-UHFFFAOYSA-N	123.155	0.992	0	40	ACAB	
Cc1ncnc(C)c1CC(=O)O	40543599	WJQRGGXNUWHHKK-UHFFFAOYSA-N	166.180	0.721	0	40	ACAB	in-vitro
COCC(=O)OC[C@H]1CCCNC1	42768501	QMHBENLUKKZQKT-QMMMGPOBSA-N	187.239	0.176	0	40	ACAB	
OC[C@@H]1[C@H]2[C@H]3C=C[C@@H]1[C@H](O)C=C[C@@H]32	43761597	NEXMZJXVUAYNDM-OKDNFBLISA-N	178.231	0.574	0	40	ACAB	
C[C@H](NC1CCC1)C(=O)O	44481940	BURVSCKWRUZTPY-YFKPBYRVSA-N	143.186	0.602	0	40	ACAB	
O=c1[nH]c2[nH]ccc2cc1F	44712717	AVBMDERGDUPQJY-UHFFFAOYSA-N	152.128	0.995	0	40	ACAB	in-vitro
CC1(NC(=O)CN)CCCCC1	45046897	XVTVRSRZFVUZGG-UHFFFAOYSA-N	170.256	0.784	0	40	ACAB	in-vitro
CN[C@H]1CCC[C@H]1S(C)(=O)=O	54930199	YVKMTUPGLFXONW-NKWVEPMBSA-N	177.269	0.172	0	40	ACAB	in-vitro
CN(C)C(=O)[C@@H]1CCCC[C@@H]1N	55086516	WIMKZTVEYYBVAS-SFYZADRCSA-N	170.256	0.592	0	40	ACAB	
CC[C@@](C)(CO)NCc1cnn(C)c1	70898572	ODLXIBTZTHYMHZ-JTQLQIEISA-N	197.282	0.671	0	40	ACAB	
Nc1ncccc1[C@H]1CCCN1C=O	72212406	MUOQCVDVLBTQFO-SECBINFHSA-N	191.234	0.957	0	40	ACAB	
CN1CCC[C@@]2(CNCCO2)C1	82400811	CCIMEWLHGXLPAX-SECBINFHSA-N	170.256	0.071	0	40	ACAB	
O=C(O)c1cnc2n1CCOC2	82853361	LUZJTZJJRISIMM-UHFFFAOYSA-N	168.152	0.112	0	40	ACAB	
c1cnc([C@H]2CCNCCO2)cn1	82871455	XRMFUGWPWNBPQS-SECBINFHSA-N	179.223	0.528	0	40	ACAB	
CC[C@H]1CCN1	84179011	NZZNMDNKJVUJAL-YFKPBYRVSA-N	85.150	0.758	0	40	ACAB	
O=Cc1cncc(N2CCOCC2)c1	95081463	VTJCNAZPQVEHLC-UHFFFAOYSA-N	192.218	0.731	0	40	ACAB	
NC(=O)c1c(N)cc(F)cc1F	95930669	DQQQRPHXKFTQOB-UHFFFAOYSA-N	172.134	0.646	0	40	ACAB	
CNC[C@H]1C[C@H]1CN1CCCC1	96509376	KKIZZMOIPRCNTN-ZJUUUORDSA-N	168.284	0.938	0	40	ACAB	
OC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	100015704	AUKWRHADVIQZRJ-NCVQKCBWSA-N	168.236	0.918	0	40	ACAB	in-vitro
C1=NCc2ncncc21	100192986	OZIBMBKWHGMUQL-UHFFFAOYSA-N	119.127	0.409	0	40	ACAB	
CC1(C)[C@H]2C[C@H]1[C@](O)(C(=O)O)C2	104100385	OUVVPCPDGQPRJP-MYINAIGISA-N	170.208	0.868	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2[C@@H]3[C@H](CC[C@@H]12)[C@H]3C(=O)O	104145953	JVSSILFTPGXXLY-LXTFHKNLSA-N	196.202	0.674	0	40	ACAB	
COCC(=O)C1C(=O)CC(C)CC1=O	104405492	JNOSKJSENDNHPP-UHFFFAOYSA-N	198.218	0.386	0	40	ACAB	
O[C@@H]1CC[C@@H]2CCN[C@H]12	104704344	RVUBHWGJRCJPSK-QYNIQEEDSA-N	127.187	0.119	0	40	ACAB	
Cc1[nH]c(C)c2c(=O)nc[nH]c12	163658791	WYBVDJXABAJEBQ-UHFFFAOYSA-N	163.180	0.868	0	40	ACAB	
O=c1[nH]c(C(F)F)c(Cl)c(=O)[nH]1	217588076	PLFPQNIGDSCKDF-UHFFFAOYSA-N	196.540	0.654	0	40	ACAB	
C[C@H]1C[C@](C)(N)C[C@@H]1O	217891663	PZQMNVJWQFMTEI-ACZMJKKPSA-N	129.203	0.495	0	40	ACAB	
CC1(C)C[C@@H]1NC(=O)NCC1COC1	528010620	DQWMLHZYHYNLOW-QMMMGPOBSA-N	198.266	0.731	0	40	ACAB	
CN(c1ccccn1)[C@@H]1COC[C@@H]1O	585298605	XZMVUMROWZWGTH-BDAKNGLRSA-N	194.234	0.278	0	40	ACAB	
COC(=O)NC[C@@H](O)CCSC	1775967565	WTBLTHYYYHNMGV-LURJTMIESA-N	193.268	0.456	0	40	ACAB	
COc1ccc2c(c1)C[C@@H](O)C(=O)N2	337770	VHOCCPRJVNDFAC-SECBINFHSA-N	193.202	0.551	0	40	ACAB	
N#CNc1nncs1	1481968	YUCHAYRHHXJNQK-UHFFFAOYSA-N	126.144	0.431	0	40	ACAB	investigational
CNC[C@]12C=C[C@](C)(C[C@H](O)C1)O2	3851611	GYFKEMWJNPKAJW-AEJSXWLSSA-N	183.251	0.444	0	40	ACAB	
S=C1NCCCS1	4532264	DDDWOMIVMIHAEN-UHFFFAOYSA-N	133.241	0.998	0	40	ACAB	in-vitro
CC1=Nc2nonc2NC(O)=C1	5956989	GSNOOOLELCUXTQ-UHFFFAOYSA-N	166.140	0.987	0	40	ACAB	
COc1cc[nH]c(=O)c1C(=O)O	13526051	BERLCVCBOXAQDJ-UHFFFAOYSA-N	169.136	0.082	0	40	ACAB	
OC1[C@H]2CCC[C@@H]1COC2	16969564	XTYFHQIXFUBAIG-DHBOJHSNSA-N	142.198	0.794	0	40	ACAB	
NCc1cccc(N2CCOCC2)n1	20230800	JRKWUCQBVPZBBP-UHFFFAOYSA-N	193.250	0.377	0	40	ACAB	in-vitro
NCc1ncn2c1CCCC2	24564967	SYAWXJIVHIYBIC-UHFFFAOYSA-N	151.213	0.678	0	40	ACAB	
CC(=O)N(CC(N)=O)c1ccccc1	32132976	PQLJCBHKTQHTCN-UHFFFAOYSA-N	192.218	0.525	0	40	ACAB	
NC[C@H]1CC(Cl)=NO1	34239423	SKWXPLMKYIMUQE-GSVOUGTGSA-N	134.566	0.286	0	40	ACAB	
N[C@@H]1CCC[C@H](O)CC1	34560029	SDTKRRSCXYJDFE-RQJHMYQMSA-N	129.203	0.639	0	40	ACAB	
NC[C@@H](N1CCCC1)C(F)(F)F	37169434	XBVGOULASRFDMD-ZCFIWIBFSA-N	182.189	0.972	0	40	ACAB	
CCC[C@@H](CO)NC	38121329	WCHNLWZGJQDTDD-LURJTMIESA-N	117.192	0.367	0	40	ACAB	
C[C@](N)(CCF)C(=O)O	38915874	NJGXDLBWRBRMJD-YFKPBYRVSA-N	135.138	0.148	0	40	ACAB	
O=Cc1cn2c(n1)COCC2	39062193	BQGZMWAWDNEWGS-UHFFFAOYSA-N	152.153	0.226	0	40	ACAB	in-vitro
Cc1nn(CCO)c(N)c1C	39133983	XLRSTZDSVLJJFE-UHFFFAOYSA-N	155.201	0.074	0	40	ACAB	in-vitro
Cc1nc(CO)ccc1O	39225542	GCNVWKLOXABYCX-UHFFFAOYSA-N	139.154	0.588	0	40	ACAB	
CN1CCC(OC2CCNCC2)CC1	41019261	ZAWQTXGUPNQHBV-UHFFFAOYSA-N	198.310	0.849	0	40	ACAB	in-vitro
CN(C)c1ncc(CN)cn1	44398266	UNESATFQYMYWAM-UHFFFAOYSA-N	152.201	0.001	0	40	ACAB	in-vitro
OC1C2[C@H]3C4C5[C@H](C1[C@H]43)[C@H]25	45071008	OBPQREKYKZQVQV-ISPGBDRQSA-N	134.178	0.345	0	40	ACAB	
Cc1nc2ccnc(C(=O)O)c2[nH]1	45820873	XIQUIQLCRJLNFJ-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	
CCc1nccn1[C@H]1CCNC1	51783746	GZWDTWDYEAGNKU-QMMMGPOBSA-N	165.240	0.980	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H](C(F)(F)F)N1	57219040	SWUGLMJWGYDVDN-IUYQGCFVSA-N	183.129	0.754	0	40	ACAB	
NCc1ccc(N2CCC2)nc1	70453871	PLOCMXFUBGUWLR-UHFFFAOYSA-N	163.224	0.750	0	40	ACAB	
O[C@@H]1CCC[C@@]12CCCNC2	76590694	QHPRMDZEDURRQQ-BDAKNGLRSA-N	155.241	0.901	0	40	ACAB	
CC(C)c1nnn(CCC(=O)O)n1	77270941	LRQSDLQCWRMWGM-UHFFFAOYSA-N	184.199	0.271	0	40	ACAB	
C[C@H]1[C@H](C(=O)O)CCN1C	78749502	FBSOOQHWDCAIRW-NTSWFWBYSA-N	143.186	0.411	0	40	ACAB	in-vitro
CCN(CCN)CC1CCN(C)CC1	79406229	DWIUODGZSUXGLT-UHFFFAOYSA-N	199.342	0.609	0	40	ACAB	
CNC[C@H]1CCCN1C(C)=O	79437316	WRQOURKKKAIAPX-MRVPVSSYSA-N	156.229	0.217	0	40	ACAB	
NNCCCc1ccncc1	83596872	IPNAXBQBFHMJGS-UHFFFAOYSA-N	151.213	0.478	0	40	ACAB	
C1CCN2C[C@@H](c3nnn[nH]3)C[C@@H]2C1	95127656	PGRSRQOTFZDKNT-YUMQZZPRSA-N	193.254	0.542	0	40	ACAB	
CN(C)c1ccc(C=O)nc1	95630903	JTRWCDQGOOUVRG-UHFFFAOYSA-N	150.181	0.960	0	40	ACAB	
CC1(C)C[C@@H](CO)CN1	95831157	JMLPZBGYYFXYBO-ZCFIWIBFSA-N	129.203	0.367	0	40	ACAB	
CC1(C)C[C@H](O)[C@H]2O[C@@H]2C1	104216551	OFYFZVMSDXIGBY-RRKCRQDMSA-N	142.198	0.935	0	40	ACAB	
Clc1ccc2ncnn2n1	104463200	AKAGLBBCCXXHAA-UHFFFAOYSA-N	154.560	0.778	0	40	ACAB	
CN(C)[C@H]1CNCC12CC2	104696614	FHDGUEVZKABQHG-ZETCQYMHSA-N	140.230	0.300	0	40	ACAB	
O=C1NCC[C@@H]2C[C@H]12	107114320	ADZAHAGYKIKDBM-UHNVWZDZSA-N	111.144	0.142	0	40	ACAB	
COc1nc(SC)ncc1NN	224162049	LYJJBUJZVAQNIL-UHFFFAOYSA-N	186.240	0.493	0	40	ACAB	
Nc1ccc2c(c1)CCNC21COC1	238650504	GFVIDAYBKVQGJI-UHFFFAOYSA-N	190.246	0.640	0	40	ACAB	
CCNC(=O)[C@@H]1CC2(CC2)CN1	256050628	FWBDUXJRSIJFSZ-ZETCQYMHSA-N	168.240	0.265	0	40	ACAB	
Cc1oncc1CN1CCC[C@H]1CO	336200139	WXUVPPWZJWIISO-JTQLQIEISA-N	196.250	0.940	0	40	ACAB	
CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C1=O	517327	XLUAWXQORJEMBD-JGVFFNPUSA-N	196.250	0.132	0	40	ACAB	biogenic,in-vitro
CCC(CC)(NC(C)=O)C(=O)O	1665155	KEWRXJBFHLPAOL-UHFFFAOYSA-N	173.212	0.766	0	40	ACAB	
CCN(CC)C(=O)c1ccc[n+](C)c1	1695831	BEPUNMMUQLADTP-UHFFFAOYSA-N	193.270	0.993	0	40	ACAB	
N[C@@]1(O)CCc2ccccc21	2511723	HDXFCPZKMFTOLH-SECBINFHSA-N	149.193	0.737	0	40	ACAB	
N=C(N)c1cccc(C=O)c1	2581098	GXPBBYFOLVWXRG-UHFFFAOYSA-N	148.165	0.783	0	40	ACAB	in-vitro
CN(CCO)C[C@H](O)c1ccccc1	2617491	DTYODHRLIDBIOC-NSHDSACASA-N	195.262	0.644	0	40	ACAB	
O=C(O)CCCCN1C(=O)CCC1=O	6293084	YSVHVEDBGWJYSI-UHFFFAOYSA-N	199.206	0.390	0	40	ACAB	
C[C@@H]1CCCN[C@H]1C(=O)O	8240970	BGYDRACYCBSXEE-PHDIDXHHSA-N	143.186	0.459	0	40	ACAB	
Cc1cc(C)cc(C(=O)NCCN)c1	19257527	WKFPTTKVEOOXMX-UHFFFAOYSA-N	192.262	0.992	0	40	ACAB	
c1cnc(C2CCNCC2)cn1	19686482	QQMDJOVPTLPHMB-UHFFFAOYSA-N	163.224	0.944	0	40	ACAB	
O=C(O)c1[nH]nc2c1COC2	27313841	VBEOEILKNBIXDR-UHFFFAOYSA-N	154.125	0.138	0	40	ACAB	
N[C@H]1CCN(C2CCCC2)C1	31996469	MKSRQKFKDYWWBT-QMMMGPOBSA-N	154.257	0.962	0	40	ACAB	in-vitro
Nc1ccn(Cc2cccnc2)n1	37418674	YYCRJGNJFWCGAL-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
C[C@](N)(C(N)=O)c1cccc(Cl)c1	37460088	RIOJSUAJIUTKBN-SECBINFHSA-N	198.653	0.999	0	40	ACAB	in-vitro
O=c1c2ccccc2ccn1CCO	39121538	NLUJNANYIFGPSK-UHFFFAOYSA-N	189.214	0.994	0	40	ACAB	
O=C1CCC2(CCN1)OCCO2	39168395	CVWBIIGVZBJDDC-UHFFFAOYSA-N	171.196	0.030	0	40	ACAB	in-vitro
c1noc([C@@H]2CCCCN2)n1	40454066	MESIIFYBDRDBEH-LURJTMIESA-N	153.185	0.884	0	40	ACAB	
OCCc1ncc(F)cc1F	44381305	GHPVPJSAJGYUAX-UHFFFAOYSA-N	159.135	0.895	0	40	ACAB	
Cn1nc(C(C)(C)C)nc1N	54698512	CWHHSGQCKWCIDE-UHFFFAOYSA-N	154.217	0.695	0	40	ACAB	
c1n[nH]cc1[C@@H]1CCCNC1	68585294	LZQLJAMVAKAJPK-SSDOTTSWSA-N	151.213	0.877	0	40	ACAB	in-vitro
c1nnn2c1CCCC2	72231503	DDORCPXVFKBLCQ-UHFFFAOYSA-N	123.159	0.614	0	40	ACAB	in-vitro
CC(C)[C@H](N)C(=O)N1CCCC(=O)C1	79391908	PYHXQEQOHAEJMW-VIFPVBQESA-N	198.266	0.161	0	40	ACAB	
N[C@H]1CN2CCC[C@H]1C2	80779526	GCLSIYRDLHMSEF-BQBZGAKWSA-N	126.203	0.039	0	40	ACAB	
NCc1ncc2ccoc2n1	82408691	YHJIVTOLJBHGCN-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
COC(=O)[C@@H]1CCC[S@@]1=O	85399344	MGHLOBWXAMHQQH-XUOSJQGZSA-N	162.210	0.071	0	40	ACAB	
CC[C@H](O)C1(CO)CC1	96527210	MMIPXIHGULCROK-LURJTMIESA-N	130.187	0.530	0	40	ACAB	
CCOc1cc(C(=O)O)ncn1	98214150	GGCLBSYJNFTXCH-UHFFFAOYSA-N	168.152	0.574	0	40	ACAB	
CC[C@@]1(C(=O)O)CCO1	104694505	ZKWBAXCZOHJOIY-LURJTMIESA-N	130.143	0.640	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@@H](O)[C@H](N)C1	204558358	PIJOTEIYZWNRBX-BWZBUEFSSA-N	187.239	0.038	0	40	ACAB	
NCc1cc(F)ncc1F	211794618	XGCVRMXMQPLFGN-UHFFFAOYSA-N	144.124	0.819	0	40	ACAB	
C[C@@]12CC[C@H](O)[C@H](C1)C(=O)N2	225796478	XXHUIIKOCGONGK-VMHSAVOQSA-N	155.197	0.036	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@H]1C(=O)C2	242547889	KXQJZHQSNZGYQM-HAFWLYHUSA-N	168.192	0.775	0	40	ACAB	
CON(C)C(=O)[C@@H]1CCC(C)(C)O1	256054715	XMBXYBUVOZBJJI-ZETCQYMHSA-N	187.239	0.964	0	40	ACAB	
CNc1nc(N)cc(Cl)n1	1603962	BSFBUEBSAVYQQR-UHFFFAOYSA-N	158.592	0.754	0	40	ACAB	
C=CC(=O)N(C)OC	1623566	IAAVEAHABZTBNK-UHFFFAOYSA-N	115.132	0.192	0	40	ACAB	in-vitro
CC1(C)C[C@H](O)C[C@@H](O)C1	1662506	LDJFUTSVFHJIAC-RNFRBKRXSA-N	144.214	0.918	0	40	ACAB	
NC(=O)[C@]12CC=C[C@@H](CCC1)C2=O	1709082	PBXQOCQDNXTTQE-OIBJUYFYSA-N	179.219	0.787	0	40	ACAB	
CCOC(=O)[C@H]1C[C@H]1OC(C)=O	1709889	UWYCEOHZDOYNHX-NKWVEPMBSA-N	172.180	0.501	0	40	ACAB	in-vitro
CSCN(C)C	5957997	MWNLDNCXYVZDHX-UHFFFAOYSA-N	105.206	0.869	0	40	ACAB	
C[C@H]1CC(=O)CC(=O)O1	6037348	UUVIHKCBKAOTEW-BYPYZUCNSA-N	128.127	0.281	0	40	ACAB	
COC1=NO[C@H]2C=CO[C@H]12	6169743	ICJYCDKZSNOCGV-WHFBIAKZSA-N	141.126	0.258	0	40	ACAB	
NCc1nc(-c2ccco2)no1	8729353	ANSWDWHXSDQDIV-UHFFFAOYSA-N	165.152	0.788	0	40	ACAB	
CCCc1nc(CN)no1	8729390	YLGGMYOAQDJZSE-UHFFFAOYSA-N	141.174	0.481	0	40	ACAB	
Cc1cccc([C@H](O)CN)c1	11802860	RMZOTKNVCPHART-SECBINFHSA-N	151.209	0.987	0	40	ACAB	in-vitro
OCn1cc(Br)cn1	12394771	AAGVUZFWBQUDSJ-UHFFFAOYSA-N	177.001	0.595	0	40	ACAB	in-vitro
NCc1ccncc1O	13542383	SQKRQPZSEAOKMK-UHFFFAOYSA-N	124.143	0.246	0	40	ACAB	in-vitro
Cc1ccnc(CCN)c1	20412736	FRVGEOZWNACBKY-UHFFFAOYSA-N	136.198	0.891	0	40	ACAB	
CCC(CC)[C@@H]1NC(=O)NC1=O	22065701	VZJBLSZIXFZMPD-LURJTMIESA-N	170.212	0.631	0	40	ACAB	in-vitro
CNc1cc(=O)[nH]c(C)n1	25491870	SYONBPZOUULYEZ-UHFFFAOYSA-N	139.158	0.120	0	40	ACAB	
Cc1[nH]cnc1/C=C/C(=O)O	26896018	XTMSURALGGKSHL-NSCUHMNNSA-N	152.153	0.816	0	40	ACAB	
O=S1(=O)C=Cc2cccnc21	34446263	UJQZDWTZLUNKAH-UHFFFAOYSA-N	167.189	0.840	0	40	ACAB	
C[C@H]1COCCN1C1CCNCC1	35776450	OBFRYULEFZNBTJ-VIFPVBQESA-N	184.283	0.459	0	40	ACAB	in-vitro
CCNC[C@@H](O)COCc1ccco1	36949046	SDILLKSQXOVPIL-SECBINFHSA-N	199.250	0.767	0	40	ACAB	
Cc1nn(C)c(C)c1C(N)=O	36963038	ALLQXNNDLWBTGF-UHFFFAOYSA-N	153.185	0.136	0	40	ACAB	
C[C@H]1CN(C[C@@H](C)O)CCO1	37693709	VNBLMWVHBZYUMF-SFYZADRCSA-N	159.229	0.088	0	40	ACAB	in-vitro
CN[C@@H](CO)c1ccc(OC)cc1	38121315	KGBJBGGRCRCJOK-JTQLQIEISA-N	181.235	0.948	0	40	ACAB	in-vitro
CC1(C)CCCN[C@@H]1C(=O)O	38973063	BNWYNDSKZRWDFN-ZCFIWIBFSA-N	157.213	0.849	0	40	ACAB	in-vitro
OC[C@@H](O)c1ccncc1	39050430	SYNOTUYVMZZAAQ-SSDOTTSWSA-N	139.154	0.107	0	40	ACAB	
OCc1csc(F)n1	39134706	CEAWEMNLTYCRFZ-UHFFFAOYSA-N	133.147	0.775	0	40	ACAB	
Cc1ncsc1C[C@@H](N)C(=O)O	44287167	SWIVOHPEBLNTMO-RXMQYKEDSA-N	186.236	0.406	0	40	ACAB	
O=C1CC[C@H]2C[C@@H]1O2	45069867	YXLQQLFSEGOUQJ-NJGYIYPDSA-N	112.128	0.507	0	40	ACAB	
Cc1ccnc(O[C@H]2CCCNC2)n1	61859916	ZYYWVSLGELPSPX-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
C[C@H]1CNCCN1Cc1cncs1	72203317	LTCWXQWDPXVIGY-QMMMGPOBSA-N	197.307	0.937	0	40	ACAB	
NC1=N[C@@H]2C(=O)CC=C[C@@H]2S1	77024640	OZBKGPDWLSYQHW-NTSWFWBYSA-N	168.221	0.314	0	40	ACAB	
CN/C=C1\CCOC1=O	100378414	JWLLZZHOXWKUDO-SNAWJCMRSA-N	127.143	0.037	0	40	ACAB	
O[C@H]1CCC[C@H]2O[C@H]12	100491264	NTUQPJNKERXQPA-KVQBGUIXSA-N	114.144	0.299	0	40	ACAB	
CSC[C@H](C)[C@H](N)C(=O)O	1763738	JNHATNWAMGXQJQ-WHFBIAKZSA-N	163.242	0.397	0	40	ACAB	
CC[C@@H]1CCC[C@@]12NC(=O)NC2=O	4769439	VJXHIENFTGBOEC-HZGVNTEJSA-N	182.223	0.775	0	40	ACAB	
CCNCCCCN	5226116	ONCPEIKLFULSSA-UHFFFAOYSA-N	116.208	0.335	0	40	ACAB	
CCOc1ccnc(N)n1	6411375	MNOWBDZBVHONOG-UHFFFAOYSA-N	139.158	0.458	0	40	ACAB	
C1CO[C@H](CO[C@@H]2CCCNC2)C1	14631610	JUEVOHUEVOKSRJ-ZJUUUORDSA-N	185.267	0.934	0	40	ACAB	in-vitro
NCc1ccc(N)cn1	21985576	YXDAMOUNDLMYLT-UHFFFAOYSA-N	123.159	0.123	0	40	ACAB	in-vitro
NCCNCc1ccncc1	22938669	BGCZGXQDXVUOKK-UHFFFAOYSA-N	151.213	0.130	0	40	ACAB	
O=CNc1ccncc1	23993715	GSBXXONXMOZQSW-UHFFFAOYSA-N	122.127	0.650	0	40	ACAB	
O=C(O)[C@@H]1CCCN(C(=O)O)C1	27642532	HWYNYLXTVJYPOW-RXMQYKEDSA-N	173.168	0.461	0	40	ACAB	
CC(C)CNc1c[nH]c(=O)[nH]c1=O	27795821	OKSMVZJPLRKJTL-UHFFFAOYSA-N	183.211	0.131	0	40	ACAB	
C[C@H]1CN(C(=S)S)[C@@H](C)CN1	31624001	WZGAXFZTASRQJD-WDSKDSINSA-N	190.337	0.883	0	40	ACAB	
O=[S@](O)c1ccncc1	33940994	TZHUQQDCJYTNDZ-UHFFFAOYSA-N	143.167	0.662	0	40	ACAB	
Cc1cc(N)ncc1CN	33966393	YYCHPXKRSSCCMO-UHFFFAOYSA-N	137.186	0.431	0	40	ACAB	
C[C@@H](N)C[C@H]1CCCO1	37466624	ZBYJKUGXJVDDGE-RNFRBKRXSA-N	129.203	0.903	0	40	ACAB	in-vitro
CCCC[C@H](N)C(=O)NCCOC	37480380	SRBUEYRTKBPCBJ-QMMMGPOBSA-N	188.271	0.267	0	40	ACAB	
O=C1C[C@H]2CCC[C@@H](CN1)N2	38343327	NLAPIPXGKAQEPU-RQJHMYQMSA-N	154.213	0.017	0	40	ACAB	
O=C1NCCC[C@@]12CCCN2	39115565	IGNANRMPQBBION-MRVPVSSYSA-N	154.213	0.019	0	40	ACAB	
COC(=O)CCNC(C)(C)C(=O)O	41724722	ZHICEXBHSISJFU-UHFFFAOYSA-N	189.211	0.002	0	40	ACAB	
CCNC(=O)C[C@H]1CCCNC1	54290494	FWMLHNSCRHTWHI-MRVPVSSYSA-N	170.256	0.512	0	40	ACAB	
O[C@H]([C@@H]1CCCN1)C(F)(F)F	58037969	FRCMYJLVRLEIBR-CRCLSJGQSA-N	169.146	0.662	0	40	ACAB	in-vitro
N[C@H](CO)C[C@H]1CCCCO1	70884229	PTUBWMDHGLXCEL-JGVFFNPUSA-N	159.229	0.265	0	40	ACAB	
NNCC1CC(F)C1	72208880	JAIVSBFDMMKMIG-UHFFFAOYSA-N	118.155	0.198	0	40	ACAB	
C[C@H]1C[C@H](N(C)C)CCN1	73657574	QIUDCUSVPLSQSU-JGVFFNPUSA-N	142.246	0.689	0	40	ACAB	
CC(C)[C@H](N)[C@@]1(O)CCSC1	74308464	SVUJYBIHLSGBQB-JGVFFNPUSA-N	175.297	0.838	0	40	ACAB	
FCCF	81914595	AHFMSNDOYCFEPH-UHFFFAOYSA-N	66.050	0.925	0	40	ACAB	
Cc1cnc(N)c(C(N)=O)c1	82046645	OZZGFHIDEHLFCN-UHFFFAOYSA-N	151.169	0.071	0	40	ACAB	
CC(=O)c1c[nH]c(C(N)=O)c1	82407861	KVXDFCOBQOYOPB-UHFFFAOYSA-N	152.153	0.316	0	40	ACAB	
C[C@@H](C(=O)O)[C@@H]1CCOC1	82409231	MILXYGVGBFRIEW-PHDIDXHHSA-N	144.170	0.744	0	40	ACAB	
CC1(C)CC(=O)CN1	88189681	ZTXSXVWHVLDJQB-UHFFFAOYSA-N	113.160	0.327	0	40	ACAB	in-vitro
N[C@H]1COCC[C@@H]1F	95932415	NMAXCYNKJLHMPY-WHFBIAKZSA-N	119.139	0.072	0	40	ACAB	
COc1cnc2n[nH]c(C(=O)O)c2c1	96320727	WKBVEIZMUBCRGT-UHFFFAOYSA-N	193.162	0.665	0	40	ACAB	
CCc1nccnc1[C@H](C)NN	104562261	KIBZAPXEDVQFOL-LURJTMIESA-N	166.228	0.563	0	40	ACAB	
NC1=C(N)CCCC1	104586159	ZTOGYGRJDIWKAQ-UHFFFAOYSA-N	112.176	0.689	0	40	ACAB	
CN1CC[C@H]2C[C@]2(N)C1	106166137	IKXGPPHDHKWSSZ-BQBZGAKWSA-N	126.203	0.039	0	40	ACAB	
CS(=O)(=O)[C@H]1CC[C@@H](CO)C1	217939671	HUSPVNIGZODPBC-RQJHMYQMSA-N	178.253	0.192	0	40	ACAB	
O=C(O)C(F)(F)CCCO	238648820	OXYYIVFGQCEIBL-UHFFFAOYSA-N	154.112	0.479	0	40	ACAB	
CCn1ncc([C@H](C)O)c1N	242495497	GFOLUYQQNWCBOO-YFKPBYRVSA-N	155.201	0.539	0	40	ACAB	
CCCOc1cc(CN)nn1C	256053470	RONHWOVUUPUQEO-UHFFFAOYSA-N	169.228	0.668	0	40	ACAB	
CC1(c2noc(C(=O)O)n2)CC1	259602199	DCIVNBOXRZNMFC-UHFFFAOYSA-N	168.152	0.819	0	40	ACAB	
Cc1nccn1[C@H]1COC[C@H]1O	307065548	RWRPTVDSEVXCAX-JGVFFNPUSA-N	168.196	0.124	0	40	ACAB	
Cn1cccc1[C@@H]1CNC[C@@H]1CO	409424284	XWBFZZXPQGKHSW-RKDXNWHRSA-N	180.251	0.320	0	40	ACAB	
F[C@@H]1CNCCC12COC2	575440792	FSBNZGMVVBQASA-ZCFIWIBFSA-N	145.177	0.334	0	40	ACAB	
Cc1ccnc(N(C)[C@@H]2CC[C@@H]2O)n1	585297385	CATAHGPIHANLJL-BDAKNGLRSA-N	193.250	0.745	0	40	ACAB	
O[C@@H]1CC[C@H]1N1CCC1	585298914	RJWDLVZERKSWDM-RNFRBKRXSA-N	127.187	0.215	0	40	ACAB	
Cc1cc(NC(=O)/C=C/C(=O)O)no1	97653	FHXUOFGJMIEOBX-NSCUHMNNSA-N	196.162	0.562	0	40	ACAB	
CCOc1cnns1	1391701	JFAPXEVDMBJCQS-UHFFFAOYSA-N	130.172	0.937	0	40	ACAB	
NC(=O)[C@H]1CNc2ccccc2O1	2019571	HFMCIPVAQHTOPB-MRVPVSSYSA-N	178.191	0.345	0	40	ACAB	in-vitro
CC(=O)CN1CC[n+]2c(C)csc21	3050245	NJJFXVYCSODRIY-UHFFFAOYSA-N	197.283	0.753	0	40	ACAB	
CCOC(=O)NC(=S)N(C)C	3467706	CKOAOTLAOHUQNB-UHFFFAOYSA-N	176.241	0.579	0	40	ACAB	
COc1ccc(O)c(OC)n1	4204222	LUPAAWVWFNJEAU-UHFFFAOYSA-N	155.153	0.804	0	40	ACAB	in-vitro
C[C@@H](O)CNCc1ccncc1	5912755	AMSSEAYOHAZSNJ-MRVPVSSYSA-N	166.224	0.552	0	40	ACAB	
N[C@@H](CC(=O)c1cccs1)C(=O)O	5997537	XUGCZDJCOYYMLB-YFKPBYRVSA-N	199.231	0.733	0	40	ACAB	biogenic,in-vitro
Cc1cccc([C@@H](N)[C@@H](O)C(=O)O)c1	8700625	ALZYDSFTANAOHF-RKDXNWHRSA-N	195.218	0.440	0	40	ACAB	
NCc1nnc(N2CCCC2)o1	11587221	PBDIXBLXGSHDKP-UHFFFAOYSA-N	168.200	0.129	0	40	ACAB	
CNC[C@@H](O)c1ccccc1OC	11802933	RAPKPGKZACIOJH-SECBINFHSA-N	181.235	0.948	0	40	ACAB	
COCc1cc(=O)n2nc(C)cc2[nH]1	13118154	MNNNVGIONPGUSD-UHFFFAOYSA-N	193.206	0.477	0	40	ACAB	
O=Cc1cc(O)[nH]c(=S)n1	17377593	SUXFYENAWRZLPF-UHFFFAOYSA-N	156.166	0.657	0	40	ACAB	in-vitro
CC(C)(N)[C@H](O)c1cccnc1	19684179	JVHHQXHLUHAKMU-MRVPVSSYSA-N	166.224	0.852	0	40	ACAB	
Cc1cnncc1C=O	20443784	INYRLQBIQINQSC-UHFFFAOYSA-N	122.127	0.598	0	40	ACAB	
CN1CCCC[C@@H]1CN1CCNCC1	22028407	IIPVEBCCKBYRMM-LLVKDONJSA-N	197.326	0.376	0	40	ACAB	in-vitro
CCn1cc[nH]c1=O	34216128	AVRBNZMLWXGVKZ-UHFFFAOYSA-N	112.132	0.196	0	40	ACAB	in-vitro
Nc1cccc(-c2n[nH]c(=O)[nH]2)c1	34604332	DMZMJLYKSZJTIV-UHFFFAOYSA-N	176.179	0.347	0	40	ACAB	in-vitro
CNCc1cnc(C)cn1	34977646	VQIHQBNDRQZLLV-UHFFFAOYSA-N	137.186	0.504	0	40	ACAB	in-vitro
C(OC1CNC1)c1nc(C2CC2)no1	62809967	VCTFFMGTXMGICB-UHFFFAOYSA-N	195.222	0.435	0	40	ACAB	
CCOC(=O)[C@@H](CN)[C@@](C)(N)CC	72210420	HSXIOMZSZUIKPC-APPZFPTMSA-N	188.271	0.252	0	40	ACAB	
Cn1nc2ccccc2c1C(=N)N	75847923	QIRRQBSKQFFVCS-UHFFFAOYSA-N	174.207	0.857	0	40	ACAB	
Cc1nnc(CCCN)s1	82522539	FZZCFDPMVHKVIH-UHFFFAOYSA-N	157.242	0.738	0	40	ACAB	
CNC(=O)C1CCC(O)CC1	84427193	NBTNRVGBZVIQFB-UHFFFAOYSA-N	157.213	0.284	0	40	ACAB	
C1CNCSC1	88260496	HOQOADCYROWGQA-UHFFFAOYSA-N	103.190	0.670	0	40	ACAB	
Cc1cnn(CCF)c1C=O	95098583	LPIXGNBKNDBYSP-UHFFFAOYSA-N	156.160	0.974	0	40	ACAB	
OC1(C(F)(F)F)COC1	96509820	DFMANELZPPUNRX-UHFFFAOYSA-N	142.076	0.310	0	40	ACAB	
O=C1NCC[C@H]1c1cccnc1	97021081	UAQHMOWAXWIDRT-QMMMGPOBSA-N	162.192	0.685	0	40	ACAB	
OC[C@H]1[C@H]2C=C[C@H]([C@H]1CO)[C@@H]1C[C@@H]21	104284959	NWMGERZRNVLCAR-LSGFFFPISA-N	180.247	0.655	0	40	ACAB	
C[C@H]1CNC[C@H](F)C1	107259337	VMUOKGGRSYSNOW-PHDIDXHHSA-N	117.167	0.954	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2C=CS[C@@H]21	108454582	YOJGUMOABUROBG-WDCZJNDASA-N	142.179	0.946	0	40	ACAB	
CCOC(=O)C[C@@H]1COCCO1	117656868	LBDCNRRTOHEAKR-SSDOTTSWSA-N	174.196	0.355	0	40	ACAB	
O=C1CCN[C@H](c2ccccc2)N1	210305924	JMBNOOZLGDKBBZ-JTQLQIEISA-N	176.219	0.795	0	40	ACAB	
O=CC1=NN[C@H](C(F)F)C1	217740258	AHNBVNLWVBKXPU-BYPYZUCNSA-N	148.112	0.168	0	40	ACAB	
N[C@@H]1CC[C@H]2NCCC[C@H]2C1	238853550	JZFOPNSQKQOMJZ-DJLDLDEBSA-N	154.257	0.866	0	40	ACAB	
CCC1=NC2(CCN(C)CC2)CN1	242539008	JLJOZSVQJSWXTJ-UHFFFAOYSA-N	181.283	0.863	0	40	ACAB	
Cn1nc(C(F)(F)F)cc1NN	252493125	MZQPBMLJBUOQKC-UHFFFAOYSA-N	180.133	0.725	0	40	ACAB	
O=C(O)[C@@H]1CN[C@@H]1C(F)(F)F	252494959	OJDAMECFPSMRDF-GBXIJSLDSA-N	169.102	0.221	0	40	ACAB	
NC[C@@]1(C(F)(F)F)CCO1	253179886	CEDGUKYOBDWHOW-SCSAIBSYSA-N	155.119	0.667	0	40	ACAB	
CCN(CC)[C@H]1CNCC[C@]1(C)O	300836887	DMKKJQRJDJYTFA-UWVGGRQHSA-N	186.299	0.441	0	40	ACAB	
CCn1nnc2c1CCN[C@H]2COC	306132733	LQNVGIDXSHEPDK-ZETCQYMHSA-N	196.254	0.131	0	40	ACAB	
O=C1CC(F)(C(=O)O)C1	606301487	XNDADLDSMQWDIF-UHFFFAOYSA-N	132.090	0.142	0	40	ACAB	
N[C](Cc1ccc(F)cc1)C(=O)O	1560408687	RNTRMTLMHOFKME-UHFFFAOYSA-N	182.174	0.943	0	40	ACAB	
CC1(C)COC1=O	2039071	ULKFLOVGORAZDI-UHFFFAOYSA-N	100.117	0.569	0	40	ACAB	in-vitro
CCn1ccc(C(N)=O)n1	2537692	MLXGKZWDMDQKCG-UHFFFAOYSA-N	139.158	0.002	0	40	ACAB	
CN(C)C[C@]12C=C[C@H](CC(=O)C1)O2	3851621	QJSYDZJVWFTJEM-ZJUUUORDSA-N	181.235	0.605	0	40	ACAB	
CC(=O)[C@H]1C[C@H](C)OC1=O	4705682	PNRIRUUSCZDXEP-UJURSFKZSA-N	142.154	0.527	0	40	ACAB	
Cc1cc2c(=O)[nH]nc(S)n2n1	5445966	UYLOFYWUZSKRDM-UHFFFAOYSA-N	182.208	0.015	0	40	ACAB	
CCC(=O)NCCCN(C)C	5768201	LPRTUAMEQDRMAZ-UHFFFAOYSA-N	158.245	0.464	0	40	ACAB	
Nc1c[n+](-c2ccccc2)no1	17013162	VSDJMJCFTRGYMO-UHFFFAOYSA-N	162.172	0.534	0	40	ACAB	
COc1cc[n+]([O-])c(C)c1OC	21984925	UMVFRRJTPKYVAY-UHFFFAOYSA-N	169.180	0.646	0	40	ACAB	in-vitro
N=C(N)CCc1ccncc1	22015050	RLTBUYZSAKQMFP-UHFFFAOYSA-N	149.197	0.950	0	40	ACAB	
O=C(O)CC[C@@H]1CCCC(=O)N1	27557899	YHPLMTKMOITUNX-LURJTMIESA-N	171.196	0.520	0	40	ACAB	
O=C1NCCC12CC2	34326546	YNZIVTLXBOAMAP-UHFFFAOYSA-N	111.144	0.287	0	40	ACAB	
COC/C=C/C(=O)O	34527853	ZOJKRWXDNYZASL-NSCUHMNNSA-N	116.116	0.274	0	40	ACAB	in-vitro
Nc1cc(S(=O)(=O)O)ccc1F	36533762	NLCRWSSYHCTAOQ-UHFFFAOYSA-N	191.183	0.655	0	40	ACAB	in-vitro
C[C@H]1C[C@H](NCCO)[C@H](C)CN1C	36908510	BWJLFQKKMQMOMN-UTLUCORTSA-N	186.299	0.297	0	40	ACAB	
CCCCN(C)C(=O)CNC1CC1	37395059	GTEJFWCUZCATJF-UHFFFAOYSA-N	184.283	0.997	0	40	ACAB	
CCc1ncc(CO)c(N)n1	39134259	FFFWVQIKQQWSPQ-UHFFFAOYSA-N	153.185	0.114	0	40	ACAB	
C[C@@H]1O[C@H](C)CN[C@@H]1C	39220054	MJGLVABJZDPYDJ-QYNIQEEDSA-N	129.203	0.772	0	40	ACAB	in-vitro
N=C1C=CC2=NC(O)=NC2=N1	39280057	XLFVOBJLZVMPOX-UHFFFAOYSA-N	148.125	0.301	0	40	ACAB	
NC[C@]1(CO)CC12CCOCC2	70500967	NOLACALASLWZMH-VIFPVBQESA-N	171.240	0.124	0	40	ACAB	
CC(C)(C)C[C@@H](O)[C@H](N)C(=O)O	74308671	INBFEQSUZBYTLW-RITPCOANSA-N	175.228	0.195	0	40	ACAB	in-vitro
CN(C1CC1)[C@H]1CCCN(CCN)C1	79419056	KOOXNBUWLRJRQB-NSHDSACASA-N	197.326	0.504	0	40	ACAB	
NC[C@@H]1CCC(=O)N(CC2CC2)C1	82635370	IVBAMOVSLXBPBH-VIFPVBQESA-N	182.267	0.594	0	40	ACAB	
COC(=O)c1c(N)ccc2nccn12	84857817	AKWXQFBSPSNUNG-UHFFFAOYSA-N	191.190	0.703	0	40	ACAB	
O=Cc1cn(CC2CC2)nn1	85271712	WTAHRLIIUOQEIN-UHFFFAOYSA-N	151.169	0.501	0	40	ACAB	
Cn1ncc(CO)c1C(F)F	85655587	WGVDXJLOTROEMS-UHFFFAOYSA-N	162.139	0.850	0	40	ACAB	in-vitro
COc1cc(CCO)cc(OC)c1O	91365355	BZMWVTKTSDHGBF-UHFFFAOYSA-N	198.218	0.944	0	40	ACAB	in-vitro
CC(C)(C)NC(=O)[C@@H]1CSCN1	95939016	CAFXTIBLUGDWNC-LURJTMIESA-N	188.296	0.564	0	40	ACAB	in-vitro
CCCCOC(=O)[C@@H](C)N	95939086	RJJXSCQQRYCPLW-ZCFIWIBFSA-N	145.202	0.677	0	40	ACAB	
Cc1cccc(C(=O)O)c1NN	96373330	VAOZYFXTJHJYSK-UHFFFAOYSA-N	166.180	0.979	0	40	ACAB	
CC[C@@H]([C@H](C)O)S(=O)(=O)CC	96519594	GTDFUYUOAHZJGH-BQBZGAKWSA-N	180.269	0.581	0	40	ACAB	
N[C@]1(C(=O)O)[C@H]2CCC(F)(F)[C@@H]21	100450941	LLKQOWKAHGZCIO-PJVAAEDRSA-N	177.150	0.444	0	40	ACAB	
O=C(O)[C@@H](O)CC1CCC1	104723567	MBTPZRPSKKTNQC-LURJTMIESA-N	144.170	0.622	0	40	ACAB	
OC[C@@H]1NCCO[C@@H]1c1ccccc1	206041310	GZHZUQWMNICNJP-WDEREUQCSA-N	193.246	0.708	0	40	ACAB	
CCO[C@H]1CNC[C@@H]1OC	212782468	MQOUJXIXNQJZEE-BQBZGAKWSA-N	145.202	0.010	0	40	ACAB	
OC[C@@H]1CNC[C@@H]1C1CC1	215096426	CJADNGHRHZCOSY-JGVFFNPUSA-N	141.214	0.224	0	40	ACAB	
CC(C)n1ncc(CCO)n1	218259156	NCPSZIWUSHSOQE-UHFFFAOYSA-N	155.201	0.394	0	40	ACAB	
CCN(CC)[C@@H]1CCCN(N)C1	228905332	CCFNPNQUAGQCCF-SECBINFHSA-N	171.288	0.666	0	40	ACAB	
CO[C@H]1CCNC[C@@]12CCCO2	257250233	JLRNGCNQHFEXTK-IUCAKERBSA-N	171.240	0.544	0	40	ACAB	
COc1ncnc2c1CCNCC2	257882153	MEUQPSFJSJHJIC-UHFFFAOYSA-N	179.223	0.173	0	40	ACAB	
N=C(N)NCc1ccccc1F	2031359	CIJGQASJMHPZNY-UHFFFAOYSA-N	167.187	0.809	0	40	ACAB	
O=C(CCNCCO)c1ccccc1	2454577	WOKDIEGSCRUAHU-UHFFFAOYSA-N	193.246	0.841	0	40	ACAB	
NCCCSC1=NCCCN1	4388916	YPCOJUAVYIGETB-UHFFFAOYSA-N	173.285	0.418	0	40	ACAB	
C[C@H]1C=CC[C@@H](C(=O)O)[C@@H]1C(=O)O	6037318	ZPRXNOLDOXHXIQ-RRKCRQDMSA-N	184.191	0.984	0	40	ACAB	
Cc1cc(C)c(C(N)=O)c(N(C)C)n1	9513308	JQGFGHGPRIDHRA-UHFFFAOYSA-N	193.250	0.863	0	40	ACAB	
CCCN(CCC)C(=O)CCN	11755276	CZYOSMJXFJWCDH-UHFFFAOYSA-N	172.272	0.984	0	40	ACAB	
Cc1nn(CCN)cc1Cl	12357722	WPGUWNNXWVVRDQ-UHFFFAOYSA-N	159.620	0.804	0	40	ACAB	
O=C(Nc1nccs1)[C@H]1CCCN1	12896022	AXJCHIIXBJAGER-ZCFIWIBFSA-N	197.263	0.834	0	40	ACAB	in-vitro
C1CN2CCC1CN2	19170151	QVCUKHQDEZNNOC-UHFFFAOYSA-N	112.176	0.217	0	40	ACAB	
CC(C)N(C)C(=N)N	19874145	AEKXWVSPVCTOIA-UHFFFAOYSA-N	115.180	0.220	0	40	ACAB	in-vitro
c1ccc(C2=NCCO2)nc1	34552836	GBSQTQRZHMQHGH-UHFFFAOYSA-N	148.165	0.858	0	40	ACAB	
Cc1c(N)cccc1C(=O)NCCO	36962418	DMHJWUQRHOBKLL-UHFFFAOYSA-N	194.234	0.299	0	40	ACAB	in-vitro
Cc1cccc(NCCN)n1	37870886	DIISTLIQPFNXIB-UHFFFAOYSA-N	151.213	0.761	0	40	ACAB	in-vitro
CC[C@@H]1CN(C)C[C@H](O)O1	39058912	RWJXWCCWUUKXFX-RNFRBKRXSA-N	145.202	0.045	0	40	ACAB	
CCOC(=O)c1c[nH]nc1C=O	39189486	JLORBYOOJMLUMJ-UHFFFAOYSA-N	168.152	0.399	0	40	ACAB	in-vitro
CCOC(=O)c1nnsc1C=O	39204222	RTRQXWFOTXGMOM-UHFFFAOYSA-N	186.192	0.527	0	40	ACAB	
O=C(O[C@@H]1CCNC1)c1cccnc1	42769515	FDEWQLUWMIYSNI-SECBINFHSA-N	192.218	0.600	0	40	ACAB	
Cc1n[nH]c([C@H](C)O)n1	43647117	WJWAGYYQNNIODS-VKHMYHEASA-N	127.147	0.166	0	40	ACAB	
CNC(=O)C(=O)c1ccccc1	49804785	VQKOLBPBJRMCMR-UHFFFAOYSA-N	163.176	0.615	0	40	ACAB	
CCC(C)(C)C(=O)N1CCNCC1	54401390	BZHJXRUIHALFGN-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	
CN1C(=O)[C@H](CN)Cc2ccccc21	64874329	HSXDHWILGNLRIZ-VIFPVBQESA-N	190.246	0.780	0	40	ACAB	
CCOC(=O)[C@@H](N)CC(F)(F)F	69553757	LWAJBKDTUWYBQM-BYPYZUCNSA-N	185.145	0.829	0	40	ACAB	
COc1ccc(C[C@@](C)(N)CO)cc1	70820400	FNUMSYUSWLPIJJ-LLVKDONJSA-N	195.262	0.947	0	40	ACAB	
O=C(O)[C@@H]1COCCN1C1CCCC1	74235995	YBRZMXCDPKKBDG-VIFPVBQESA-N	199.250	0.714	0	40	ACAB	
COC1CCC(NC(=O)CN)CC1	79392023	SGIBWRFAIDJXST-UHFFFAOYSA-N	186.255	0.019	0	40	ACAB	
Cc1ncc2c(n1)CC[C@H](C(=O)O)C2	82046498	BBFOISKFAREOEF-ZETCQYMHSA-N	192.218	0.975	0	40	ACAB	
OC[C@H]1CCc2cnoc2C1	82407454	OZIAIEZIKOBWFB-LURJTMIESA-N	153.181	0.772	0	40	ACAB	
C[C@H](N)c1cc2c([nH]c1=O)CCC2	82673375	BBTNVBDCNPXZSI-LURJTMIESA-N	178.235	0.883	0	40	ACAB	
Nc1cnco1	82828774	YBEAMOBHNFDQMM-UHFFFAOYSA-N	84.078	0.257	0	40	ACAB	
NCC1(c2cc(=O)cc[nH]2)CCC1	83272924	ORZBOEQRADHPAI-UHFFFAOYSA-N	178.235	0.755	0	40	ACAB	
O=C(O)[C@@H]1CC12COC2	84238878	XBLWTGKPVYZOOS-BYPYZUCNSA-N	128.127	0.108	0	40	ACAB	
COC(=O)c1cc(C)n(CC(=O)O)n1	88189374	XPJIWLZMVVNUNC-UHFFFAOYSA-N	198.178	0.063	0	40	ACAB	
COc1ccc2c(n1)NC(=O)CN2	88315070	QBANBRWELABETG-UHFFFAOYSA-N	179.179	0.454	0	40	ACAB	
C[C@@H]1NCCN(C)[C@@H]1C	88613848	GWTSFWMDTLOQTC-NKWVEPMBSA-N	128.219	0.298	0	40	ACAB	in-vitro
C1CC1CN1C[C@@H]2C[C@H]1CN2	95863222	ZNBFKYWIFWTWEI-IUCAKERBSA-N	152.241	0.443	0	40	ACAB	
O=C1CCn2c(=O)[nH]c3cccc1c32	95922946	VOKXAYCAPQEMSK-UHFFFAOYSA-N	188.186	0.916	0	40	ACAB	
Cc1cccc2c1ncn1nnnc21	95946474	YZITVFCTRQVZOO-UHFFFAOYSA-N	185.190	0.981	0	40	ACAB	
O=C(C[C@H]1CCCCN1)NC1CC1	96510324	PFUXSTYMAFVAQI-SECBINFHSA-N	182.267	0.797	0	40	ACAB	
CCn1ccc(CN2CC[C@H](N)C2)n1	96523521	IVEICPFFYDYOST-VIFPVBQESA-N	194.282	0.436	0	40	ACAB	
Cc1cc(C)c(S(N)(=O)=O)cn1	98175548	MTVKYJOOQKEFOM-UHFFFAOYSA-N	186.236	0.346	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CCCCN2C1	101383604	PTTFWJPLXOUJMB-JGVFFNPUSA-N	169.224	0.945	0	40	ACAB	in-vitro
COC(=O)C1=C(CO)[C@H]2C=C[C@H]1C2	102933905	QFQKMAHLFBUZBV-BQBZGAKWSA-N	180.203	0.654	0	40	ACAB	
O=C1O[C@H]2C[C@H]3CC[C@H]2[C@@H]13	104142502	MSJOVMFAHQXWPI-JWXFUTCRSA-N	138.166	0.958	0	40	ACAB	
OC[C@H]1[C@H]2C=C[C@@H]([C@H]3C[C@H]32)[C@H]1CO	104284968	NWMGERZRNVLCAR-XSOQRLTHSA-N	180.247	0.655	0	40	ACAB	
OC[C@H]1CCc2[nH]ncc2C1	104396809	UWAPRLRCJWSGAU-LURJTMIESA-N	152.197	0.507	0	40	ACAB	
COC(=O)C[C@H]1C[C@@H](O)C1(C)C	196116529	QCCZUZKJPLGYCO-RNFRBKRXSA-N	172.224	0.957	0	40	ACAB	
Cc1c(CNCCCCO)cnn1C	235754834	QVFQNIVJCUECDH-UHFFFAOYSA-N	197.282	0.591	0	40	ACAB	
COc1cnc(N)cc1C	238340102	ADHSVKCPFCBTRI-UHFFFAOYSA-N	138.170	0.981	0	40	ACAB	
CC(C)(CN)c1ncccn1	259308764	VSHJIFKHNOATEL-UHFFFAOYSA-N	151.213	0.713	0	40	ACAB	
CC(C)(C)OC(=O)NCC[N+](=O)[O-]	606241496	KDZRVFKODNHSHG-UHFFFAOYSA-N	190.199	0.788	0	40	ACAB	
Cc1ncnc(N2CC(O)C2)c1C	669368545	ULBMVAHFAFURSE-UHFFFAOYSA-N	179.223	0.274	0	40	ACAB	
CCn1cc(C(C)=O)c(C(=O)O)n1	685936571	HGIJIEXFCNEFNC-UHFFFAOYSA-N	182.179	0.804	0	40	ACAB	
NC(=O)/C(=C\c1ccco1)C(N)=S	544618	HFTVKVQEKQYCRE-GQCTYLIASA-N	196.231	0.434	0	40	ACAB	
N[C@H](C(=O)O)c1ccoc1	967485	PGRLXLPRSSHTCN-YFKPBYRVSA-N	141.126	0.364	0	40	ACAB	
CNC[C@H](O)CN1CCC(C)CC1	1295998	NCVNCVPNGDRJKL-JTQLQIEISA-N	186.299	0.299	0	40	ACAB	
Cc1scnc1CCO	1719386	LZIBYTYLWJTDFF-UHFFFAOYSA-N	143.211	0.986	0	40	ACAB	
CC(C)(O)CCC[C@@](C)(O)C(=O)O	3846206	ZMFXPYZGITXSED-SECBINFHSA-N	190.239	0.763	0	40	ACAB	
O=[S@]1CCCO1	5051739	YGHWXJJKYJXSAY-LURJTMIESA-N	106.146	0.070	0	40	ACAB	
C[C@@H]1Oc2ccccc2C(=O)NC1=O	5533079	LOVMZNJEAZNTAA-LURJTMIESA-N	191.186	0.724	0	40	ACAB	
CN1C(=O)Cc2cc(C(=O)O)ccc21	11730203	FBTOSQDXUJQZTF-UHFFFAOYSA-N	191.186	0.904	0	40	ACAB	in-vitro
Cc1cc(C(=O)O)c2cnn(C)c2n1	12351558	WWHVRJTUXJGXCO-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	in-vitro
CC[C@@H](C)NCCN	19370458	WXBCLRGRESBFRV-ZCFIWIBFSA-N	116.208	0.333	0	40	ACAB	
CN(C)CCCOc1ccc(N)cn1	19754113	AWKDLYCHJDXMEK-UHFFFAOYSA-N	195.266	0.994	0	40	ACAB	
CC(C)N1CCC[C@H](N)C1	20438751	IWMWQJJKTUJTHA-QMMMGPOBSA-N	142.246	0.818	0	40	ACAB	in-vitro
O=C(O)c1nnc(C(F)(F)F)[nH]1	20439968	LFQNIGPMFGXDDD-UHFFFAOYSA-N	181.073	0.522	0	40	ACAB	in-vitro
COC(=O)c1c(N)c(C)nn1C	26470957	PUTMXTILUKFDHK-UHFFFAOYSA-N	169.184	0.097	0	40	ACAB	in-vitro
O=C(O)n1ccnc1	33605047	OKRROXQXGNEUSS-UHFFFAOYSA-N	112.088	0.409	0	40	ACAB	
CN1CCC(N2CC[C@H](N)C2)CC1	37267485	CHCNNUCLNXTYFC-VIFPVBQESA-N	183.299	0.114	0	40	ACAB	in-vitro
O=C1CCCN1c1cc[nH]n1	39080137	JAFQJJMOKIUWNZ-UHFFFAOYSA-N	151.169	0.537	0	40	ACAB	
C[C@H](NC(=O)CN)c1ccc(F)cc1	40414587	ASEVACYAZCTXDD-ZETCQYMHSA-N	196.225	0.962	0	40	ACAB	in-vitro
O=C(OC1CNC1)c1ccccc1	42769414	FEMYWVLACJWVNI-UHFFFAOYSA-N	177.203	0.815	0	40	ACAB	
CCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1N	43771856	UIFFSCXLBNDAFP-RYPBNFRJSA-N	183.251	0.923	0	40	ACAB	
CNC(=O)c1ccc(N)cc1C	44748020	JYYYOWSDHHJLSS-UHFFFAOYSA-N	164.208	0.937	0	40	ACAB	
O=C(O)[C@@H]1C[C@@]12CCCOC2	70535894	FGXIPZDQLVSHRH-POYBYMJQSA-N	156.181	0.888	0	40	ACAB	
CSc1ncc2c(n1)CNC2	72206892	YHMAHRCBXIAGBP-UHFFFAOYSA-N	167.237	0.802	0	40	ACAB	
C[C@H]1NCCCC1=O	72231394	YAGVBVXWOLWYNB-RXMQYKEDSA-N	113.160	0.327	0	40	ACAB	
NNc1ccc2[nH]ncc2c1	72233091	VIEKHDVDVUEOSQ-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	in-vitro
CCCCNC(=O)CN1CCCC1=O	74695940	ZVCLTRZZWUXJEI-UHFFFAOYSA-N	198.266	0.525	0	40	ACAB	
Cc1nc(C)c2n[nH]c(C(=O)O)c2n1	75397365	HAUYCCDGOASUIJ-UHFFFAOYSA-N	192.178	0.668	0	40	ACAB	
CCOC(=O)c1nc(COC)n[nH]1	82433728	UOCITRKYCKNSJL-UHFFFAOYSA-N	185.183	0.128	0	40	ACAB	
NC(=O)[C@@H]1CCCCS1	82707724	SWNOTRQEQCOECX-YFKPBYRVSA-N	145.227	0.757	0	40	ACAB	in-vitro
CC[C@@H]1CC[C@H](C(=O)O)N1	82839348	QUNIAINQNHRELE-PHDIDXHHSA-N	143.186	0.602	0	40	ACAB	
CN(C)c1cccc(CC(=O)O)n1	83273546	VWGXHZMRURVTHH-UHFFFAOYSA-N	180.207	0.775	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@@H]2N[C@@H]2C1	84249182	ZKVNKUWJMSOPPL-JGVFFNPUSA-N	198.266	0.968	0	40	ACAB	
CC[C@@]1(CO)CCCN1C	88613733	ONCQZLDVYRIZII-QMMMGPOBSA-N	143.230	0.853	0	40	ACAB	in-vitro
CCN1C[C@@H]2CNC[C@@H](C2)[C@@H]1C	95093781	SSJIOHNRDMEFLC-LPEHRKFASA-N	168.284	0.936	0	40	ACAB	
C[C@@H](N)[C@@H]1CCCCO1	95218354	ZAZPZBYFJCQFDP-RQJHMYQMSA-N	129.203	0.903	0	40	ACAB	in-vitro
CNC[C@@H]1C[C@H]1CN1CCN(C)CC1	96509359	SQNOFUMTMRCGDY-QWRGUYRKSA-N	197.326	0.089	0	40	ACAB	
CCOC(=O)[C@@H]1[C@@H](N)[C@H]2C=C[C@H]1C2	100079367	SMNRHCYSKKEJLS-JBDRJPRFSA-N	181.235	0.699	0	40	ACAB	
CC1=CC=CN/C1=C(/N)N=O	100800260	YIBWTWSINGSDFJ-SREVYHEPSA-N	151.169	0.944	0	40	ACAB	
CCCNC(=O)/C=C\C(=O)O	101127860	KDUIBZJVAXYHPY-ARJAWSKDSA-N	157.169	0.153	0	40	ACAB	
CO[C@H]1CN[C@@H](C)C1	104604948	NEISDEAQLMENHN-NTSWFWBYSA-N	115.176	0.383	0	40	ACAB	
C[C@H]1OC[C@H]1CO	117698205	GEWRDWGUVHFJTP-RFZPGFLSSA-N	102.133	0.014	0	40	ACAB	
NC[C@@H]1[C@@H]2CCOC[C@H]21	216409527	WDONDCVYDPRSRT-RRKCRQDMSA-N	127.187	0.228	0	40	ACAB	
C[C@H]1C[C@H](CN)CCN1	217879706	KAYRFWPPZRXSPK-NKWVEPMBSA-N	128.219	0.333	0	40	ACAB	
C[C@@H](CN)[C@@]1(O)CCN2CC[C@H]1C2	252955354	JQUQKACDPAHWFB-GUBZILKMSA-N	184.283	0.038	0	40	ACAB	
CCn1ccc(CNCCN(C)C)n1	256054094	UXFSQLXETSNVLV-UHFFFAOYSA-N	196.298	0.554	0	40	ACAB	
c1ncn(-c2nnc(C3CC3)s2)n1	1565522524	SEBVHPZAXUPOHL-UHFFFAOYSA-N	193.235	0.996	0	40	ACAB	
Cc1n2ccccc2c[n+]1N	337479	PZPGQBLIFAASGE-UHFFFAOYSA-N	148.189	0.249	0	40	ACAB	
O[C@H]1CC[C@@H]2S[C@H]1CC[C@H]2O	1570437	YWPNTOFLNJJRGE-YWIQKCBGSA-N	174.265	0.766	0	40	ACAB	
CCCNC(=O)/C=C/C(=O)NCCC	1763844	LGGLBESHUDPAEE-AATRIKPKSA-N	198.266	0.595	0	40	ACAB	
NC(=O)[C@@H](F)C(F)(F)F	2170211	LBYKCQDGXLJODK-PVQJCKRUSA-N	145.055	0.372	0	40	ACAB	in-vitro
CC[C@H](C)NS(=O)(=O)N(C)C	2739529	RLKHDJXQRGCMMX-LURJTMIESA-N	180.273	0.181	0	40	ACAB	
O=NN1CCC[C@H](C(=O)O)C1	5134429	YGOAQYQGTQBALO-YFKPBYRVSA-N	158.157	0.464	0	40	ACAB	in-vitro
C[C@H](CSCCN)C(=O)O	6036730	UFRVABODKAYFCB-RXMQYKEDSA-N	163.242	0.399	0	40	ACAB	endogenous,in-man
COc1ncc(/C=C/C(=O)O)cn1	8730898	BCYFMZHVHYJSTO-NSCUHMNNSA-N	180.163	0.583	0	40	ACAB	in-vitro
O=C(O)/C=C/C(=O)NC1CCCC1	12416900	RBCOSUJOALVRNY-AATRIKPKSA-N	183.207	0.686	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	12417254	RIVOBMOBWMOLDJ-XZBKPIIZSA-N	165.192	0.305	0	40	ACAB	
NC(=S)CCn1cccn1	19477936	OZUSVMGJAFAJHS-UHFFFAOYSA-N	155.226	0.559	0	40	ACAB	
CN[C@@H](CO)Cc1ccccc1	19927618	FJOOJFXCKIPSLU-SNVBAGLBSA-N	165.236	0.809	0	40	ACAB	
NC(=S)[C@@H]1CCOC1	21958952	BHWWXQZKDBCYFH-SCSAIBSYSA-N	131.200	0.309	0	40	ACAB	in-vitro
OC1CCN(c2cnccn2)CC1	22077546	AVQZNWLWBIBYPF-UHFFFAOYSA-N	179.223	0.438	0	40	ACAB	
CCN[C@@H](CO)c1ccccn1	32914778	NYNKKODFHUCYJC-VIFPVBQESA-N	166.224	0.725	0	40	ACAB	
CC(C)(C)CNCC(=O)O	34559720	ITYQPPZZOYSACT-UHFFFAOYSA-N	145.202	0.707	0	40	ACAB	
CCC1=NO[C@](C)(CN)C1	35655715	IMCTYIYROMTSJM-ZETCQYMHSA-N	142.202	0.890	0	40	ACAB	
CCOC(=O)[C@@H](C)C(N)=S	36458764	LSQDXOUJTRKJEX-BYPYZUCNSA-N	161.226	0.472	0	40	ACAB	
COC[C@@H](C)NCc1c[nH]nc1C	36901435	HCANRIVYHPMZBD-SSDOTTSWSA-N	183.255	0.843	0	40	ACAB	
CCCN(C)C[C@H](C)N	37098252	QGXSBFUWZBLUNP-ZETCQYMHSA-N	130.235	0.675	0	40	ACAB	
CCN(CC)C(=O)[C@H]1C[C@@H]1C(=O)O	37460631	XXFWXVNORLWIEJ-BQBZGAKWSA-N	185.223	0.576	0	40	ACAB	
CCCC[C@H](N)C(=O)NCC	37480397	GYTSNXDDKDIVEW-ZETCQYMHSA-N	158.245	0.640	0	40	ACAB	
NCCCc1nc(C2CC2)n[nH]1	41058744	BYVMDDKNSVCZEG-UHFFFAOYSA-N	166.228	0.573	0	40	ACAB	in-vitro
c1ccc(CN[C@@H]2CCCNC2)nc1	43324327	UZJZKBSWTAJJHN-SNVBAGLBSA-N	191.278	0.923	0	40	ACAB	
COc1cc(N)ccc1C(N)=O	69764551	XQYMMLVVTQMENS-UHFFFAOYSA-N	166.180	0.376	0	40	ACAB	
CNC(=O)Cc1c(C)n[nH]c1C	70187174	CHISZDGVKMCGIW-UHFFFAOYSA-N	167.212	0.315	0	40	ACAB	
O=C1C[C@H](CC(F)(F)F)N1	71373334	UOLROHFRRRKKNV-GSVOUGTGSA-N	153.103	0.827	0	40	ACAB	
Nc1cnn(-c2ccccn2)n1	74341745	QSFNUBCKVGVSDS-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
O=C1C[C@H](C2CCC2)CN1	82707781	CVRJEQBETQXNIG-ZETCQYMHSA-N	139.198	0.923	0	40	ACAB	
Cc1nc([C@H]2CNCCO2)no1	82854262	BODOVUIEOQOQKC-ZCFIWIBFSA-N	169.184	0.039	0	40	ACAB	in-vitro
O[C@@H]1CCN(CC2(O)CCCCC2)C1	83585993	DTQSQDDTGQMKLV-SNVBAGLBSA-N	199.294	0.748	0	40	ACAB	
CCc1cnc(CN)nc1	84426106	DFQOCNXRVRJTLV-UHFFFAOYSA-N	137.186	0.498	0	40	ACAB	
OC[C@H]1CCC2(CCNCC2)O1	91305632	UJPIFNDLMZGVGO-MRVPVSSYSA-N	171.240	0.280	0	40	ACAB	
O=C(C1CC1)N1CC[C@@H]2O[C@H]2C1	103719007	AFQUGFZOWPOSBR-YUMQZZPRSA-N	167.208	0.396	0	40	ACAB	
COC(=O)/C=C(\O)CC(=O)OC	104394726	ZMWIPNXCHCYWGO-HYXAFXHYSA-N	174.152	0.164	0	40	ACAB	
OC[C@@H]1CCC2(CC2)O1	214348625	HEYNNUAWFIROPP-LURJTMIESA-N	128.171	0.690	0	40	ACAB	
C[C@]12CC=C[C@@H](C1)C(=O)N2	225796824	GQZFPJCEBAWPSK-XPUUQOCRSA-N	137.182	0.841	0	40	ACAB	
CC(C)Cn1ccc([C@@H](O)CCO)n1	252487322	HUGUTNGCCDLFHW-JTQLQIEISA-N	198.266	0.955	0	40	ACAB	
CON(C)C(=O)[C@H]1CC(C)(C)CO1	256053510	RSKGHHCVMCKDIV-SSDOTTSWSA-N	187.239	0.821	0	40	ACAB	
COC[C@H]1CNCC1(C)C	409427079	DQVUEDGTTKAYRL-SSDOTTSWSA-N	143.230	0.878	0	40	ACAB	
COC(=O)C[C@H]1CNCC2(COC2)C1	710673628	VUQURQAGGWGGOE-MRVPVSSYSA-N	199.250	0.176	0	40	ACAB	
C[C@@]1(NO)CCCCC1=O	163998	OVRXURPLSSJBON-SSDOTTSWSA-N	143.186	0.867	0	40	ACAB	
CC1(C)OC[C@H](CCCN)O1	8700007	GBBSNHIEYJAWAP-ZETCQYMHSA-N	159.229	0.877	0	40	ACAB	
C[C@@H](CN)S(=O)(=O)c1ccccc1	11896477	NCYLYTBRCYZHLL-QMMMGPOBSA-N	199.275	0.808	0	40	ACAB	
CNC(=S)NC(C)C	13818759	FOQGRRCSZSDSPW-UHFFFAOYSA-N	132.232	0.489	0	40	ACAB	
C[C@@H](NCc1ccco1)C(=O)O	20216489	VUBJFICSUDBNJD-ZCFIWIBFSA-N	169.180	0.842	0	40	ACAB	
O=C(CC1CCCC1)N1CCNCC1	20281565	YANOVQCICLIJBB-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	
CC(=O)[C@H]1CCCN1	32218111	FYCFJMPASVKULQ-ZCFIWIBFSA-N	113.160	0.327	0	40	ACAB	endogenous,in-man
CN[C@H](CCSC)C(=O)OC	37395161	CBAKLEVLBHBVOC-ZCFIWIBFSA-N	177.269	0.501	0	40	ACAB	
Nc1ccns1	39118051	GKZNVLJEHYUFIC-UHFFFAOYSA-N	100.146	0.725	0	40	ACAB	in-vitro
c1nc([C@H]2CCCCN2)n[nH]1	42041032	RONDMOYIJWDSEP-ZCFIWIBFSA-N	152.201	0.619	0	40	ACAB	in-vitro
CC(C)C(=O)O[C@@H]1CCNC1	42769071	NLDCZXUPRQKTNO-SSDOTTSWSA-N	157.213	0.548	0	40	ACAB	
CN1CCC2(CC1)C[C@H](N)CCO2	82393014	PQZYFIHGGMLLRV-SECBINFHSA-N	184.283	0.589	0	40	ACAB	
C[C@H]1CNC[C@]2(CCOC2)O1	83471822	PTBMPLQSWYVVMM-YUMQZZPRSA-N	157.213	0.154	0	40	ACAB	in-vitro
O=C(O)c1cnc2ccc(=O)[nH]c2c1	84308565	ROCSLKUJNBIKMI-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
Nc1cccnc1NC1CCNCC1	91352100	FKHXBWZAUAFPMI-UHFFFAOYSA-N	192.266	0.828	0	40	ACAB	
C[C@@H]1CCNC[C@@H]1F	95218374	AJTJCPRPZUUJPS-RITPCOANSA-N	117.167	0.954	0	40	ACAB	in-vitro
CCOC(=O)C1C[C@H]2CNC[C@@H]2C1	95743045	OTXFHRIJKRGBMY-IUCAKERBSA-N	183.251	0.795	0	40	ACAB	
CC(C)n1ncnc1C(=O)O	98209814	CYLFZZQRMJNPFV-UHFFFAOYSA-N	155.157	0.557	0	40	ACAB	
CN1[C@H]2CC3C[C@H]1CC(N)(C3)C2	103522210	GNSYCZFNOYBIHN-ZNHWEVIXSA-N	166.268	0.960	0	40	ACAB	
C[P@@]1(=O)CC[C@@H](P(=O)(O)O)C1	104508217	LKUQCDZDIFQNHR-GPXNAGAYSA-N	198.095	0.929	0	40	ACAB	
COC(=O)c1cc(C)c(CN)cn1	107340145	ZHDLBMMOEPCIOW-UHFFFAOYSA-N	180.207	0.635	0	40	ACAB	
NC[C@@H](F)[C@H](F)CF	146267987	IPWUZAMCXFCQHC-QWWZWVQMSA-N	127.109	0.591	0	40	ACAB	
Cc1nc(-c2cc(N)[nH]n2)co1	225971603	ZTQZNIQIBAHMDA-UHFFFAOYSA-N	164.168	0.955	0	40	ACAB	
Cc1cc(O)c(N)c(=O)n1C1CC1	252510273	ZFXUIEOFGONTOQ-UHFFFAOYSA-N	180.207	0.779	0	40	ACAB	
CC(C)Cn1nnc(N)c1C(=O)O	256052270	MQMOLXXHNIXTPF-UHFFFAOYSA-N	184.199	0.215	0	40	ACAB	
CC1(C)CC[C@H]([C@@H](O)CN)O1	256053286	QWAVWAYVTWWUTI-NKWVEPMBSA-N	159.229	0.264	0	40	ACAB	
C[C@@]1(O)CCN(CC2(F)CC2)C1	307724095	XGMMWJAHHKZYRL-MRVPVSSYSA-N	173.231	0.945	0	40	ACAB	
NC(=O)c1cc([C@@H]2CCCCN2)[nH]n1	390827455	HDYFLIVGXXBZJE-LURJTMIESA-N	194.238	0.323	0	40	ACAB	
CCOC(F)(F)CNC	618255090	WWXGRUGFEQKGSG-UHFFFAOYSA-N	139.145	0.835	0	40	ACAB	
CCn1cc(C(=O)OC)c(C(=O)O)n1	685936605	KKSYMLKAPQQEEW-UHFFFAOYSA-N	198.178	0.388	0	40	ACAB	
O=c1[nH]cnc2cc3[nH]cnc3cc12	343659	ZLJSWBSUEOZJDB-UHFFFAOYSA-N	186.174	0.799	0	40	ACAB	
CC(C)(O)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1	487825	KANCZQSRUGHECB-KHQFGBGNSA-N	188.267	0.669	0	40	ACAB	endogenous,in-man
CCC[C@@H](N)P(=O)(O)O	1707643	UAEPDDGDPAPPHZ-BYPYZUCNSA-N	153.118	0.249	0	40	ACAB	in-vivo
C[C@H](O)C(=O)NCCc1ccccc1	1712701	ICMSTTRLGCCACL-VIFPVBQESA-N	193.246	0.726	0	40	ACAB	in-vitro
C[C@@H]1CCCN(C[C@H](O)CN)C1	4343729	KPCLAQXYYFURIR-RKDXNWHRSA-N	172.272	0.038	0	40	ACAB	
CN1CCN(c2cccnc2)CC1	13470044	HBWGDGHGYGHWKD-UHFFFAOYSA-N	177.251	0.833	0	40	ACAB	in-vitro
NC[C@@H](O)c1c(F)cccc1F	13858481	RRHQXTUNHJLDMM-SSDOTTSWSA-N	173.162	0.957	0	40	ACAB	in-vitro
O=C1NCC[C@@H]2[C@@H]1N[C@H]1CCCC[C@H]12	15222645	LTPHXTBFEHIJRL-XKNYDFJKSA-N	194.278	0.653	0	40	ACAB	
CC(C)(C)N1N[C@H]1[C@@H]1NN1C(C)(C)C	19169022	PCVCMPOFRFEMRA-PTXFUZPWSA-N	198.314	0.876	0	40	ACAB	
Cc1ccnc([C@H](C)N)n1	20441628	SSYSTZPVHCQERL-LURJTMIESA-N	137.186	0.805	0	40	ACAB	
CCO[C@@H]1OC=N[C@@H]1C	21991532	LDHMPYLRAUWLGB-PHDIDXHHSA-N	129.159	0.796	0	40	ACAB	
NC(=O)[C@@H](N)c1ccccc1Cl	33966182	WTJCEQGWIVTPRR-ZETCQYMHSA-N	184.626	0.825	0	40	ACAB	
c1nnc([C@@H]2CCCCN2)o1	35605719	UCJQBNQHUAFBMG-LURJTMIESA-N	153.185	0.884	0	40	ACAB	
O=C(NC[C@H]1CCCO1)NC1CC1	36178855	JIQBPKRQYFZCRL-MRVPVSSYSA-N	184.239	0.627	0	40	ACAB	
OCc1ccc(CO)s1	38391921	FLMGKLCSPCZCKP-UHFFFAOYSA-N	144.195	0.733	0	40	ACAB	
Nc1ccc(S(N)(=O)=O)c(F)c1	39053985	ZJLICVHTRBOVPM-UHFFFAOYSA-N	190.199	0.055	0	40	ACAB	in-vitro
CC(C)(N)C(=O)Nc1cccnc1	40912436	XCHBGFLSBDGOOY-UHFFFAOYSA-N	179.223	0.757	0	40	ACAB	
COC(=O)N1CCC(CN)CC1	44513139	KJQNLRXEEPUTIM-UHFFFAOYSA-N	172.228	0.424	0	40	ACAB	in-vitro
CCN1C(=O)CC[C@H]1C(=O)O	49452958	AGWPBFFUIGQGJG-YFKPBYRVSA-N	157.169	0.082	0	40	ACAB	
Cc1cc(=O)cn[nH]1	59369464	XGIBNGPDRONHBB-UHFFFAOYSA-N	110.116	0.078	0	40	ACAB	
O=C(O)c1cc2c(cn1)OCCO2	66347677	BECXPUGKIFYJJE-UHFFFAOYSA-N	181.147	0.551	0	40	ACAB	in-vitro
CC(C)N1CCN(C(=O)N(C)C)CC1	69350341	KSOOWQBGEOPJBS-UHFFFAOYSA-N	199.298	0.694	0	40	ACAB	
C[C@@H](O)c1nccn1C	70187279	RZNHHGMCDDENDY-RXMQYKEDSA-N	126.159	0.473	0	40	ACAB	in-vitro
C1CO[C@@H](COCC2CC2)CN1	70649758	FZEGBLLPXDHZKA-SECBINFHSA-N	171.240	0.401	0	40	ACAB	in-vitro
NC[C@H](O)CNCc1ccccc1	71498516	XTXWUNXDOGGJCE-JTQLQIEISA-N	180.251	0.096	0	40	ACAB	
O=C1C[C@H](CF)CO1	71624659	SNOBQHSFTVYKRO-SCSAIBSYSA-N	118.107	0.519	0	40	ACAB	
COc1cc(-n2cc(N)cn2)ccn1	72193427	TXJPZBKHKUCJPZ-UHFFFAOYSA-N	190.206	0.858	0	40	ACAB	
Cc1nccnc1N1CCC[C@H](N)C1	72203498	GNOUKMKVFHSFPE-VIFPVBQESA-N	192.266	0.713	0	40	ACAB	
O=C(O)[C@H]1COCCN1C1CCCC1	74235993	YBRZMXCDPKKBDG-SECBINFHSA-N	199.250	0.714	0	40	ACAB	
C[C@@H](O)C(F)F	81915195	AKVKBTWZKYWPNV-UWTATZPHSA-N	96.076	0.632	0	40	ACAB	
CC(C)[C@@H]1COC(N)=N1	83964718	RKTWYSWYCPYDJG-YFKPBYRVSA-N	128.175	0.356	0	40	ACAB	
C=CC(=O)NC[C@@H]1CCC[C@@H]1O	84225579	GTALRHRSULXOMD-YUMQZZPRSA-N	169.224	0.450	0	40	ACAB	
CCc1ncc2c(O)ncnc2n1	85347846	BNXZMKLKUFURPA-UHFFFAOYSA-N	176.179	0.688	0	40	ACAB	
Nc1cncnc1OCC1CC1	86926640	PTZOXRZQLQBFPE-UHFFFAOYSA-N	165.196	0.848	0	40	ACAB	
COc1ccc2c(c1)CNC[C@H]2N	95535174	UOYOLJPNZLLQOO-SNVBAGLBSA-N	178.235	0.798	0	40	ACAB	
Cn1cc(C(=O)O)c([C@@H]2CCOC2)n1	98210288	VQYPIWNLJDWUTN-ZCFIWIBFSA-N	196.206	0.622	0	40	ACAB	in-vitro
O=C(O)[C@H]1C[C@H]2C=C[C@H]1O2	100446029	HLZLZWREBWOZCZ-NGJCXOISSA-N	140.138	0.415	0	40	ACAB	biogenic
COC(C)(OC)c1ccncn1	141023137	JIDQHIJXVQWXEG-UHFFFAOYSA-N	168.196	0.942	0	40	ACAB	
N[C@H]1CC[C@@H]2C[C@@H]3CCCN2[C@H]13	225801552	RBUXTMJYUYFALP-JXUBOQSCSA-N	166.268	0.960	0	40	ACAB	
CC1CCN([C@H]2COC[C@H]2O)CC1	238210557	RCCKEXCZNAREFD-VHSXEESVSA-N	185.267	0.478	0	40	ACAB	
CCn1ccc(-c2nnc(N)s2)n1	408717764	SRAXCIFKWPFTLG-UHFFFAOYSA-N	195.251	1.004	0	40	ACAB	
Cc1nc(-c2cc(N)n[nH]2)cn1C	575410730	CVTUVTMURDHZEE-UHFFFAOYSA-N	177.211	0.701	0	40	ACAB	
O[C@@H]1CC[C@H]1F	575447720	NRJPDTSRPYWKAA-QWWZWVQMSA-N	90.097	0.479	0	40	ACAB	
Cn1cc(C(=O)N2CCCC2)c(N)n1	953099738	NHVFXJMKRJVHDB-UHFFFAOYSA-N	194.238	0.238	0	40	ACAB	
c1cnc(OC[C@H]2CCO2)nc1	1226768835	XCBQLAHXAGCWBU-SSDOTTSWSA-N	166.180	0.644	0	40	ACAB	
CNC(=O)c1cn(CC2CCC2)nn1	1888982607	RWJKWVZEDURXFV-UHFFFAOYSA-N	194.238	0.438	0	40	ACAB	
NC(=O)c1c(F)c(N)nc(F)c1F	2524979	QPNDGATZXOVQDL-UHFFFAOYSA-N	191.112	0.180	0	40	ACAB	
CO[C@@H]1CCC[C@@H]1O	5998178	YVXLDOASGKIXII-NTSWFWBYSA-N	116.160	0.546	0	40	ACAB	
N[C@@H]1Cc2ccc(F)cc2[C@@H]1O	8699393	YEYGYDHGDIVDQK-BDAKNGLRSA-N	167.183	0.743	0	40	ACAB	
CCCNc1cc(=O)[nH]c(N)n1	16991226	WKFOPDFMPKTJIP-UHFFFAOYSA-N	168.200	0.174	0	40	ACAB	
NNC[C@@H]1Cc2ccccc2O1	19272957	OGHOJGHGIKGEPH-QMMMGPOBSA-N	164.208	0.453	0	40	ACAB	
CCN(CC)CC(N)=S	19516443	HBHSTRMHABDWST-UHFFFAOYSA-N	146.259	0.614	0	40	ACAB	
c1cc(C2CNC2)n[nH]1	19686510	CMLYUYXCLKBTDM-UHFFFAOYSA-N	123.159	0.097	0	40	ACAB	
CCCN(CCO)CCC[C@@H](C)N	21986490	YIVNJZXMCAPLFX-SNVBAGLBSA-N	188.315	0.818	0	40	ACAB	
CCN1CCN(C[C@@H](C)O)CC1	32006668	YRWJBPFILVNPSN-SECBINFHSA-N	172.272	0.005	0	40	ACAB	
C[C@H]1CCCCNC1=O	32154799	FGSUUFDRDVJCLT-LURJTMIESA-N	127.187	0.923	0	40	ACAB	
CC(C)CN1CCN(CCO)CC1	35577861	RLNYZCCAKAPCFX-UHFFFAOYSA-N	186.299	0.252	0	40	ACAB	in-vitro
COCC(=O)OC(C)C	37597669	XYXFJNIUUWEUIJ-UHFFFAOYSA-N	132.159	0.584	0	40	ACAB	in-vitro
Nc1cnc(-n2ccnc2)nc1	40455882	VARDYVYNVNMVON-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
CCOC(=O)c1nn(C)c(OC)c1C	45929939	NLAYNQZOCODFEP-UHFFFAOYSA-N	198.222	0.914	0	40	ACAB	in-vitro
CCc1nsc(N2CCNCC2)n1	71790742	XWASAOJLRJWZHK-UHFFFAOYSA-N	198.295	0.510	0	40	ACAB	in-vitro
NC[C@@H]1CCc2cnoc2C1	82407687	FHLAZHCMMWAMGF-ZCFIWIBFSA-N	152.197	0.738	0	40	ACAB	
COCc1nnc(CN)s1	83269333	VCZZMVWELZEBJD-UHFFFAOYSA-N	159.214	0.143	0	40	ACAB	
O=C(O)c1cn(CCC2CC2)nn1	83939955	XNTSXODPBOEASX-UHFFFAOYSA-N	181.195	0.776	0	40	ACAB	
NCc1nc2cncnc2o1	84252287	YJTICKAAEAADNR-UHFFFAOYSA-N	150.141	0.077	0	40	ACAB	
COC[C@]1(C)C[C@@H]1CO	88158583	YGVIKDZRWZDGBD-RQJHMYQMSA-N	130.187	0.651	0	40	ACAB	
OC/C=C\I	95093922	QPQXCZGFJJMKHH-UPHRSURJSA-N	183.976	0.927	0	40	ACAB	
CCOC(=O)CCc1ncn[nH]1	95532206	KERPZGQNKCMLIP-UHFFFAOYSA-N	169.184	0.300	0	40	ACAB	
O=C1CCC[C@H]2CNC[C@H]12	95635235	BGXMXYKDFFAEKA-BQBZGAKWSA-N	139.198	0.575	0	40	ACAB	in-vitro
O=C1SC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]12	95883216	CKSGDNACNWITHQ-FSIIMWSLSA-N	184.216	0.580	0	40	ACAB	
CC(C)=CC(=O)N(C)[C@H](C)C(N)=O	95993428	HFVWTNXLBSRPKH-SSDOTTSWSA-N	184.239	0.285	0	40	ACAB	
CN1[C@H]2CC[C@H]1CC(CN)C2	100055669	JDLGJYZMVRWAQA-IUCAKERBSA-N	154.257	0.818	0	40	ACAB	in-vitro
Cn1nc(C2(C)CCNCC2)cc1O	100654142	FMGIWYPUTPLEOC-UHFFFAOYSA-N	195.266	0.767	0	40	ACAB	
O=C1C[C@H]2[C@@H]3CC(=O)[C@@H]4[C@@H]2[C@H]2[C@@H]1[C@H]3[C@H]42	104291656	AGHYGWNITRPMAH-POWIGBKFSA-N	188.226	0.902	0	40	ACAB	
O=C(O)C1(CF)CC1	107114470	CABMDYLYCCWFMX-UHFFFAOYSA-N	118.107	0.821	0	40	ACAB	in-vitro
CCc1c[nH][nH]c1=O	149347792	GQDYVTCPOWXVCF-UHFFFAOYSA-N	112.132	0.265	0	40	ACAB	
CCC[C@@H]1C[C@@H](O)CN1CCOC	217877639	YYTNJXJNOYIXMO-NXEZZACHSA-N	187.283	0.868	0	40	ACAB	
COC(=O)[C@@]12CCC(=O)C[C@@H]1C2	218422257	BOQQNXWUEPXJST-HZGVNTEJSA-N	168.192	0.919	0	40	ACAB	
CC(C)COc1nn(C)cc1CO	256051852	KTHCFVBEEBXEMT-UHFFFAOYSA-N	184.239	0.947	0	40	ACAB	
NC(=O)c1c(C2CC2)c[nH]c1N	257198166	VEFKZEVUQWPEEP-UHFFFAOYSA-N	165.196	0.573	0	40	ACAB	
Cc1cc(N2C[C@H]3C[C@H]2CO3)ncn1	585148577	WPFWKKUCMTVTRH-DTWKUNHWSA-N	191.234	0.763	0	40	ACAB	
CN1CC(=O)N(C[C@H]2C=CCC2)C1=O	925063989	ITCZZSMYCYMVRL-QMMMGPOBSA-N	194.234	0.847	0	40	ACAB	
CC[C@@]1(C)OC[C@H]1N	953001992	UMYKYTWSZNTXIQ-PHDIDXHHSA-N	115.176	0.513	0	40	ACAB	
COC(=O)[C@H]1C[C@H]2C[C@H]1C[C@@H]2CO	1857794555	ZZHOMVRXDCSTCU-XAVMHZPKSA-N	184.235	0.814	0	40	ACAB	
OCCSCCCSCCO	1632253	JIJWGPUMOGBVMQ-UHFFFAOYSA-N	196.337	0.828	0	40	ACAB	in-vitro
c1cc(OCCN2CC2)ccn1	1701198	XYBTWBADKICATR-UHFFFAOYSA-N	164.208	0.776	0	40	ACAB	
CC(C)=CCNC(N)=O	1736630	QJSGRDRVYCRQEW-UHFFFAOYSA-N	128.175	0.621	0	40	ACAB	biogenic,in-vitro
O=C1N/C(=C\c2ccccc2)OC1=O	1752440	XOBNTJDSZFNXMG-SOFGYWHQSA-N	189.170	0.658	0	40	ACAB	
CC(=O)OCc1cc[n+](C)cc1	2022786	AVZFGVKUKIPUJI-UHFFFAOYSA-N	166.200	0.574	0	40	ACAB	
Cc1nn(C)cc1Cn1cc(N)cn1	2578481	HKMZLUJDZYMEPL-UHFFFAOYSA-N	191.238	0.556	0	40	ACAB	
CNC[C@@H](O)COC1CCCCC1	4290915	JFKAAPYQOAYPDN-SECBINFHSA-N	187.283	0.916	0	40	ACAB	
CC[S@@](=O)c1ncc2cnccn12	5502332	ZGCZDUXYVMOMDZ-ZDUSSCGKSA-N	195.247	0.857	0	40	ACAB	
CCCCOCCOC(=O)[C@@H](C)O	5783912	PMIKHDLPQRZRRR-MRVPVSSYSA-N	190.239	0.727	0	40	ACAB	
CN1CC=CC1	5966211	AHVYPIQETPWLSZ-UHFFFAOYSA-N	83.134	0.488	0	40	ACAB	
N[C@H](C(=O)O)c1ccc(CO)cc1	6512344	IVQDNDSBHMVGLM-QMMMGPOBSA-N	181.191	0.263	0	40	ACAB	
O=C1CC[C@H](c2n[nH]c(=S)o2)N1	6613395	ZJZNHBMNRVZWGD-GSVOUGTGSA-N	185.208	0.683	0	40	ACAB	
CNC(=O)C(=O)NCCC1CCCC1	8091899	WFESRTKLGFGMMQ-UHFFFAOYSA-N	198.266	0.429	0	40	ACAB	
N[C@@H](CC(=O)O)c1nccs1	13357766	RYXFYJOVBFTPTP-BYPYZUCNSA-N	172.209	0.618	0	40	ACAB	in-vitro
O=C1N[C@@H](C2CC2)[C@@H]1C1CC1	19440739	LTBDDWCJEZDEJJ-YUMQZZPRSA-N	151.209	0.921	0	40	ACAB	
NCCCNC(=O)c1ccc(F)cc1	19517844	OXWLENFPORTJAL-UHFFFAOYSA-N	196.225	0.904	0	40	ACAB	in-vitro
O[C@H]1CCOc2ccncc21	20972936	JLLHURQFNKRLRE-ZETCQYMHSA-N	151.165	0.898	0	40	ACAB	
C[C@H](CON)NC(=O)OC(C)(C)C	32008229	SWALAYUOXONVQW-ZCFIWIBFSA-N	190.243	0.790	0	40	ACAB	in-vitro
COC(=O)[C@@H](C)C[S@@](=O)O	34216369	HAUBGZYQFQASDR-BYPYZUCNSA-N	166.198	0.017	0	40	ACAB	
Nc1nc2n(n1)CCCC2	34451194	SBOAQTQFUPQKNP-UHFFFAOYSA-N	138.174	0.197	0	40	ACAB	
O=C1CCC[C@@H]1N1CCOCC1	34588666	VBQJTCZQSIGOBF-QMMMGPOBSA-N	169.224	0.440	0	40	ACAB	
CC(C)Oc1ccc(C(=O)O)nn1	37461767	STUNYTQJAAMYNK-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	
Cc1nc([C@@H](N)C2CC2)no1	41093086	RIFYEIXZARBSNK-LURJTMIESA-N	153.185	0.788	0	40	ACAB	
CCCc1nc2c(c(=O)[nH]1)CNC2	42784274	GPSWNCGXYWKUTD-UHFFFAOYSA-N	179.223	0.326	0	40	ACAB	
C1CCN(CCO[C@H]2CCNC2)CC1	51782062	WXGLFUSDLRRYFE-NSHDSACASA-N	198.310	0.851	0	40	ACAB	in-vitro
Cc1cc(C2(CN)CC2)no1	72220674	YORMMORERRZVGB-UHFFFAOYSA-N	152.197	0.973	0	40	ACAB	
NNc1ncccc1O	72230691	NODRTPXWVJKXHU-UHFFFAOYSA-N	125.131	0.073	0	40	ACAB	
NCc1cc(Cl)ncn1	72267027	JCRPPUPAPVOGRW-UHFFFAOYSA-N	143.577	0.589	0	40	ACAB	
COC(=O)C(=N)C(F)(F)F	77011063	VXRKQIZTMTZQNL-UHFFFAOYSA-N	155.075	0.741	0	40	ACAB	
CC(C)NC(=O)[C@H]1CCCN(C)C1	82298807	CXNLLCQUPVKEBU-VIFPVBQESA-N	184.283	0.853	0	40	ACAB	
C1COC[C@]2(C1)CNCCO2	82405951	VLZUSDJYVDSYJG-QMMMGPOBSA-N	157.213	0.155	0	40	ACAB	in-vitro
Cc1c(CC(=O)O)ncn1C	83268516	CBZOBKCBFOZREF-UHFFFAOYSA-N	154.169	0.356	0	40	ACAB	
O=C(O)C[C@H]1CCCCNC1=O	83271647	KDKKRNOYSMNNJF-ZCFIWIBFSA-N	171.196	0.377	0	40	ACAB	in-vitro
COC(=O)c1cc(C)cc(N)c1N	85210611	XXZGGZLZRYQXIB-UHFFFAOYSA-N	180.207	0.946	0	40	ACAB	
CO[C@@H]1CC[C@@H](O)C1	86621332	DYTJEQBUSOPLJD-PHDIDXHHSA-N	116.160	0.546	0	40	ACAB	in-vitro
CN(C)CCN1CCC(CN)CC1	88616756	DWNORVYKHXAOKK-UHFFFAOYSA-N	185.315	0.219	0	40	ACAB	in-vitro
Cc1cnn(CCF)c1C(=O)O	95098584	ATDYOFOCXGUYDS-UHFFFAOYSA-N	172.159	0.859	0	40	ACAB	
Cn1nc(N)c2cnccc21	95829550	JQXBVDVRUHERNA-UHFFFAOYSA-N	148.169	0.551	0	40	ACAB	
Cn1cc(N)c(NC[C@@H]2CCCO2)n1	95836707	MIGLKHQRASFNEW-ZETCQYMHSA-N	196.254	0.593	0	40	ACAB	
COCCn1cc(C2(N)CC2)cn1	96509178	IQODGUSKKZOLTD-UHFFFAOYSA-N	181.239	0.477	0	40	ACAB	
C=C(NC(=O)C(F)(F)F)C(=O)OC	100547449	DVCQOBJXPULRLS-UHFFFAOYSA-N	197.112	0.352	0	40	ACAB	in-vitro
CC(C)(CN)[C@H]1CCCC(=O)N1	107332659	PLPRNOJHKBMAFX-SSDOTTSWSA-N	170.256	0.640	0	40	ACAB	
CS[C@@H]1N=NC(N)=N1	198066727	BJNBIGMXKQQXKH-VKHMYHEASA-N	130.176	0.414	0	40	ACAB	
COC(=O)c1cc(Cl)c(=O)[nH]n1	217050875	XXFSSYGANWHFFH-UHFFFAOYSA-N	188.570	0.210	0	40	ACAB	
COC(=O)[C@]1(N)CC[C@H]1C(C)C	242495750	GPHYJXYHCLYUCD-CBAPKCEASA-N	171.240	0.923	0	40	ACAB	
NC(=O)c1c(N)cnn1C1CCCC1	685936414	WGOCTHJHYPAPLN-UHFFFAOYSA-N	194.238	0.679	0	40	ACAB	
Cn1ccn(C2CCCC2)c(=O)c1=O	1565521872	DZJIUNJHAQZXFI-UHFFFAOYSA-N	194.234	0.662	0	40	ACAB	
CC(=O)c1cccc(-n2cnnn2)c1	3886739	AWLGWHRYGSCBPO-UHFFFAOYSA-N	188.190	0.865	0	40	ACAB	in-vitro
O=C(O)C(Nc1ccccc1)C(=O)O	5800069	JYJYVGOIXPFHNB-UHFFFAOYSA-N	195.174	0.636	0	40	ACAB	
Cc1cccc(C(=O)NCCN)c1	6216778	DFZWITBKVUVDLR-UHFFFAOYSA-N	178.235	0.684	0	40	ACAB	in-vitro
COC(=O)CC[C@H]1CCC(=O)O1	6379282	FXLHHDTWEYWBBO-LURJTMIESA-N	172.180	0.645	0	40	ACAB	
C[C@H](NC=O)c1ccncc1	6732143	OEJSQNUOOVMQGH-ZETCQYMHSA-N	150.181	0.889	0	40	ACAB	
C=Cn1nnc(NC(=O)CCC)n1	10119588	KHZIHKTUZZMOKN-UHFFFAOYSA-N	181.199	0.512	0	40	ACAB	
CCN[C@H](C(=O)O)C(C)C	14827249	QHRMEJWWMGUKAM-LURJTMIESA-N	145.202	0.705	0	40	ACAB	in-vitro
Nc1cccc2nc[nH]c(=O)c12	14982078	XGZBESXYEGZKRH-UHFFFAOYSA-N	161.164	0.505	0	40	ACAB	
N[C@@H]1CCCCN1	19321059	JAKNYTQAGPEFJB-YFKPBYRVSA-N	100.165	0.045	0	40	ACAB	in-vitro
NC(=O)c1ccc(CCC(=O)O)cc1	20271534	AMGMGROSBGZBCX-UHFFFAOYSA-N	193.202	0.803	0	40	ACAB	in-vitro
C[C@H](C(=O)O)N(C)N=O	31739459	WIRMCQVFRCJHFN-GSVOUGTGSA-N	132.119	0.073	0	40	ACAB	
C[n+]1ccccc1CCO	34064406	ZYKYCKCMUAAUKJ-UHFFFAOYSA-N	138.190	0.046	0	40	ACAB	
C[C@@H]1CNC[C@@H](C(=O)O)C1	34119859	CBDSIHCOUDRMMA-WDSKDSINSA-N	143.186	0.317	0	40	ACAB	
CC[C@@H]1CNCCCN1CO	34928991	PLZUGWABZWSKMK-MRVPVSSYSA-N	158.245	0.010	0	40	ACAB	
COC(=O)COC(C)C	34940724	BNXCBYNURXMCTQ-UHFFFAOYSA-N	132.159	0.584	0	40	ACAB	in-vitro
COC(=O)[C@H]1CC(=O)CS1	38301521	YPJJKEIIYAQKDK-RXMQYKEDSA-N	160.194	0.234	0	40	ACAB	
CCOC(=O)c1ccc[nH]c1=O	38995820	RRXOVXUHTGDSAA-UHFFFAOYSA-N	167.164	0.552	0	40	ACAB	
C[C@H](O)CNc1cc(Cl)ncn1	40422405	HSFSBNKLPAZCPF-YFKPBYRVSA-N	187.630	0.923	0	40	ACAB	in-vitro
COC[C@H](N)C1CC1	40844995	APFVIOCNPBAUSZ-LURJTMIESA-N	115.176	0.370	0	40	ACAB	in-vitro
CCC[C@@H](N)CCO	44198106	YZOKDOZIDBMHOK-ZCFIWIBFSA-N	117.192	0.496	0	40	ACAB	
C[C@H](O)[C@H](N)C(=O)OC(C)(C)C	57933695	XASPGLPXANLVTJ-WDSKDSINSA-N	175.228	0.036	0	40	ACAB	
Cc1nc([C@H](C)N)cc(=O)[nH]1	58054501	DGXXGMJJJHEIFA-BYPYZUCNSA-N	153.185	0.098	0	40	ACAB	
Cc1cc(N)c2c(c1)N(C)C(=O)CO2	62521557	PWLOMHNCJLQOIJ-UHFFFAOYSA-N	192.218	0.932	0	40	ACAB	
COC(=O)c1cc(C=O)[nH]n1	66339096	CCJLAYQZMSHUJW-UHFFFAOYSA-N	154.125	0.009	0	40	ACAB	
C[C@@H]1CCN[C@@H]([C@@H](C)O)C1	69940103	SXOPRLKJOAEPBP-BWZBUEFSSA-N	143.230	0.755	0	40	ACAB	in-vitro
CN1CCC[C@@H](c2nncn2C)C1	72187735	WZGIDALOLAVDNK-MRVPVSSYSA-N	180.255	0.624	0	40	ACAB	
COCCn1nccc1C=O	72219965	UWRBLRHGGRXZOG-UHFFFAOYSA-N	154.169	0.342	0	40	ACAB	
CC(=O)NCc1nc(C)c(C)[nH]1	72221340	NHXAWSTZJGTHQN-UHFFFAOYSA-N	167.212	0.663	0	40	ACAB	
CN[C@H]1CCCCN(C)C1	76575694	UFELCDQAZUDZSM-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
NC[C@@H](O)c1ccoc1	78676049	AKMQTTJUDZQMDN-ZCFIWIBFSA-N	127.143	0.272	0	40	ACAB	
NC1(c2ncco2)CC1	82411573	UPUMXKHEPPOODB-UHFFFAOYSA-N	124.143	0.622	0	40	ACAB	
CCN1CC2(CCNCC2)CC1=O	83351127	WYEOILWMDWYNGG-UHFFFAOYSA-N	182.267	0.608	0	40	ACAB	
N[C@@H]1CCN(CC2(O)CCCCC2)C1	96511426	IREKSYKKDBDRLE-SNVBAGLBSA-N	198.310	0.715	0	40	ACAB	
CCOC(=O)[C@@H](O)c1ncccc1C	98209781	NLEDUTNHGYEROE-VIFPVBQESA-N	195.218	0.987	0	40	ACAB	in-vitro
Cc1cc2nc([C@H](C)N)cc(O)n2n1	100224488	MCLQGDUAIXPRDM-LURJTMIESA-N	192.222	0.763	0	40	ACAB	
CO[C@]12CN(C)CC[C@@H]1[C@@H]2C(=O)O	101320512	DFJHSTIEMBTWCL-ZXFLCMHBSA-N	185.223	0.038	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H](C)O1	104842559	RAZMZZIJJUZYCG-UHNVWZDZSA-N	130.143	0.337	0	40	ACAB	
CNC(=O)C(C)(C)[C@@H]1CCCCN1	217523361	IDVQXOGUFGGLJP-QMMMGPOBSA-N	184.283	0.901	0	40	ACAB	
CCOc1nn(C)cc1CO	256053663	SIEXVZIWCYBELJ-UHFFFAOYSA-N	156.185	0.311	0	40	ACAB	
Cc1cnn(C)c1-c1nnc(N)s1	408717647	MIRTUDJEAGDZJY-UHFFFAOYSA-N	195.251	0.829	0	40	ACAB	
OC[C@@H]1CNCC12CCCC2	409422478	GOBIUNQSSLVWKT-QMMMGPOBSA-N	155.241	0.759	0	40	ACAB	
C[C@]1(F)C[C@](N)(C(=O)O)C1	953109630	ILMJJAKSEOUEPX-OLQVQODUSA-N	147.149	0.291	0	40	ACAB	
C=CC(=O)NC(C)(C)C(=O)O	1565128	FPBFWDHYZMVTJD-UHFFFAOYSA-N	157.169	0.152	0	40	ACAB	
Nc1ccc(-c2n[nH]c(=O)o2)cc1	1717609	XYEUOVMKEQAHOS-UHFFFAOYSA-N	177.163	0.612	0	40	ACAB	in-vitro
C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)O	4099948	KJWYPJHLSVXIRM-NGJRWZKOSA-N	190.239	0.268	0	40	ACAB	
COCC(=O)Nc1nnc(C)s1	4599592	LXKRAEANLPOGJQ-UHFFFAOYSA-N	187.224	0.431	0	40	ACAB	
CCc1noc(CCC(=O)O)n1	13483699	PWGZQPCRFOELNG-UHFFFAOYSA-N	170.168	0.649	0	40	ACAB	
CCc1nnc(N2CCNCC2)o1	20270613	LXZHDYUUZFQRQX-UHFFFAOYSA-N	182.227	0.042	0	40	ACAB	
O=C(O)[C@@H]1NCC[C@@H]2C[C@@H]21	21064829	WVVHFIFCEZKINX-NGJCXOISSA-N	141.170	0.069	0	40	ACAB	
CN(C)CCNCc1cccn1C	23255116	UFYGLCVJHPTRLX-UHFFFAOYSA-N	181.283	0.676	0	40	ACAB	
CN(C)Cc1c[nH]c2[nH]cnc(=O)c12	31638495	FSNZECMQDRKXMJ-UHFFFAOYSA-N	192.222	0.313	0	40	ACAB	in-vitro
O=C(O)c1nnc(-c2ccccn2)o1	32008339	UYVDEBFOSWAGOT-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	
CC(C)[C@@H](N)[C@H](C)O	34195380	FIRTUOPMCHUEIX-NTSWFWBYSA-N	117.192	0.351	0	40	ACAB	
C[S@@](=O)CCCCN	34408320	FRRCFKLOPJSLMF-QMMMGPOBSA-N	135.232	0.104	0	40	ACAB	in-vitro
N[C@H]1CCN(CC2CCC2)C1	37242468	MLUPXTWMGVBYCF-VIFPVBQESA-N	154.257	0.820	0	40	ACAB	
FCCCN1CCNCC1	39079582	IOLFFUHMNSTDJO-UHFFFAOYSA-N	146.209	0.251	0	40	ACAB	
c1cncc(CN[C@@H]2CCCNC2)c1	43324836	JPQNGSMDQKEWBS-LLVKDONJSA-N	191.278	0.923	0	40	ACAB	
Cn1cc(-c2n[nH]cc2C=O)cn1	44495816	BBPWUJIDANYCLJ-UHFFFAOYSA-N	176.179	0.623	0	40	ACAB	
CCc1cc(C(=O)O)n[nH]c1=O	55168561	HMEMCWOEWUSAPY-UHFFFAOYSA-N	168.152	0.031	0	40	ACAB	
NCCC[C@@H](C(=O)O)C(F)(F)F	57219052	ZAZQTIGGNMOFBN-BYPYZUCNSA-N	185.145	0.988	0	40	ACAB	
CC(C)CO[C@@H](C)C(N)=O	59213463	MRQGLCCSACBCQK-LURJTMIESA-N	145.202	0.533	0	40	ACAB	
O=C(O)[C@H]1CCN(c2cccnn2)C1	62132983	VQKDEXQBTJRGNA-ZETCQYMHSA-N	193.206	0.388	0	40	ACAB	
Cc1ccc([C@](C)(O)CN)o1	71372342	KWVBLNLMSMEPMJ-MRVPVSSYSA-N	155.197	0.754	0	40	ACAB	in-vitro
C[C@H]1C[C@H]1CN1CCCNCC1	72209960	UFTQHKQJHVWNQM-UWVGGRQHSA-N	168.284	0.938	0	40	ACAB	
Cc1c(-c2ccnc(N)n2)cnn1C	74275851	YSQIBEFWCQWKMQ-UHFFFAOYSA-N	189.222	0.768	0	40	ACAB	
Nc1nonc1C(F)(F)F	74343233	IFBPUJOBNQFFDZ-UHFFFAOYSA-N	153.063	0.671	0	40	ACAB	
O=C(C[C@H]1CCCO1)NC1CC1	74721748	VRINUGMTAGLWLE-MRVPVSSYSA-N	169.224	0.834	0	40	ACAB	
CC(C)[C@@H](NC(=N)O)C(=O)O	82069927	JDXMIYHOSFNZKO-SCSAIBSYSA-N	160.173	0.178	0	40	ACAB	endogenous,in-vivo
Cc1nc(Cl)cc2n[nH]c(=O)n12	83815127	SVUFIXRDNRLJMF-UHFFFAOYSA-N	184.586	0.379	0	40	ACAB	
CNCc1ncnn1CC(F)F	84000097	HFDQTPVLHGISJT-UHFFFAOYSA-N	176.170	0.263	0	40	ACAB	in-vitro
C1C[C@@H]2CC[C@H](CN1)O2	84238509	WWPSNCRLHCSSDS-NKWVEPMBSA-N	127.187	0.527	0	40	ACAB	
O=C(O)c1cncc2n[nH]cc12	88189889	GBFJKFNEZIXXHW-UHFFFAOYSA-N	163.136	0.656	0	40	ACAB	
Cn1nccc1[C@@H]1OCC[C@H]1CN	98095829	RFHQJLOTULCXTL-IONNQARKSA-N	181.239	0.456	0	40	ACAB	in-vitro
O=C(O)c1nnn2c1CCCC2	107121070	FUQSSGGDCNCVMP-UHFFFAOYSA-N	167.168	0.313	0	40	ACAB	
CN(C)C(=O)N1C[C@H]2CC(=O)C[C@H]2C1	148779015	GTDBSXAQZGPRFO-OCAPTIKFSA-N	196.250	0.579	0	40	ACAB	
CC[C@H](N)COC1COC1	165426389	HBQIJWKDJVGGGA-LURJTMIESA-N	145.202	0.139	0	40	ACAB	
CCCNOCCN(C)C	205046715	YJACRQORVHIIAB-UHFFFAOYSA-N	146.234	0.479	0	40	ACAB	
CCOC(=O)C1=NN[C@H](C(F)F)C1	217740833	DTWLXDXYNHNZOA-BYPYZUCNSA-N	192.165	0.533	0	40	ACAB	
CC(C)N1C[C@H]2NCCO[C@@H]2C1	218698296	QLOLGDLXFSSXPP-RKDXNWHRSA-N	170.256	0.067	0	40	ACAB	
CO[C@@H]1CC[C@@H]1CO	219577976	JHHDZOQQIUJIBP-PHDIDXHHSA-N	116.160	0.404	0	40	ACAB	
O=C(O)CCCn1cc(CF)nn1	225808841	UKSROCYQRHDXIW-UHFFFAOYSA-N	187.174	0.612	0	40	ACAB	
COC(=O)CC1CN(C)C1	238322297	SKULGSGNLYQKLQ-UHFFFAOYSA-N	143.186	0.111	0	40	ACAB	
CCNC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H]1C	245237858	ZVIRMKHGAISKOU-GJMOJQLCSA-N	198.266	0.283	0	40	ACAB	
CCCOc1nn(C)cc1CO	256049691	AZQQQMGJDVXHJH-UHFFFAOYSA-N	170.212	0.701	0	40	ACAB	
COCC[C@H]1C[C@H](C)OC1=O	575424217	XKKMRGBDVTTWES-BQBZGAKWSA-N	158.197	0.975	0	40	ACAB	
Nc1nonc1[C@H](O)c1ccccc1	368800	XMJDQQVVTRVSRN-MRVPVSSYSA-N	191.190	0.734	0	40	ACAB	
CCn1ncc(N=O)c1N	4285550	DNWBJBVXTUSJGC-UHFFFAOYSA-N	140.146	0.883	0	40	ACAB	
CCC(=O)NCCCn1ccnc1	5916198	ZGMIITNSDLXEOD-UHFFFAOYSA-N	181.239	0.799	0	40	ACAB	
O[C@H]1C2C[C@@H]3C1[C@@H]3C2	17013835	OZMQKGXJENMAHL-QEEGBHKWSA-N	110.156	0.633	0	40	ACAB	
CC(C)CC[C@](C)(N)C(N)=O	17549326	HBVIFVJTDHMDOA-QMMMGPOBSA-N	158.245	0.625	0	40	ACAB	
CCCCN(C)C(=O)[C@H]1CCCN1	19410120	APCTZHMAWOWWSQ-SECBINFHSA-N	184.283	0.997	0	40	ACAB	
C1CN2[C@H](CN1)[C@H]1CC[C@@H]2C1	22921700	FXDOBDLENLQBBY-DJLDLDEBSA-N	152.241	0.443	0	40	ACAB	
Nc1nnc2[nH]c3ccccc3n12	33373815	YWSZTLIOGISVFW-UHFFFAOYSA-N	173.179	0.793	0	40	ACAB	
CCOc1ncccc1OCCO	34604385	UDWGWYLEOMBXHW-UHFFFAOYSA-N	183.207	0.851	0	40	ACAB	
C[C@H]1CN2CC(=O)[C@H]1C2	39094783	MNOYWKBSLKWAMT-WDSKDSINSA-N	125.171	0.137	0	40	ACAB	
C[C@]1(N)CCC[C@@H]1N	39406864	LZCZJOQIFNWYCU-WDSKDSINSA-N	114.192	0.215	0	40	ACAB	
COCCNc1cc(N)ccn1	43568201	PPWJNMYTANXPAA-UHFFFAOYSA-N	167.212	0.722	0	40	ACAB	in-vitro
O=c1cc(F)c2cc[nH]c2[nH]1	44700181	VXEXHLJTFTXCAP-UHFFFAOYSA-N	152.128	0.995	0	40	ACAB	in-vitro
C1=C(c2cncnc2)CCNC1	55232312	HUMAHMLQFPNJRR-UHFFFAOYSA-N	161.208	0.853	0	40	ACAB	
CC(C)(CN)CCCO	62498414	FMBDDEJFIJTHHM-UHFFFAOYSA-N	131.219	0.744	0	40	ACAB	in-vitro
CC(C)c1nc2n(n1)C[C@H](N)CC2	68587425	XXCAWUPUVSNZBS-SSDOTTSWSA-N	180.255	0.675	0	40	ACAB	in-vitro
CSC1(CN)CCOCC1	71373280	XGEMVLXYSWZWDU-UHFFFAOYSA-N	161.270	0.857	0	40	ACAB	in-vitro
O[C@H](c1ccncc1)c1ncc[nH]1	75871187	FOWCGJLAIAFOFT-MRVPVSSYSA-N	175.191	0.886	0	40	ACAB	in-vitro
N[C@H]1CCC[C@H](CO)C1	83428634	DFMNUVOZLQPWTG-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	in-vitro
COc1nc(Cl)nc(OC)c1N	88189318	LKRMQCPKYCVJAT-UHFFFAOYSA-N	189.602	0.729	0	40	ACAB	
CC(C)N1C[C@H](C(=N)N)CC1=O	90770444	YLBQELHUNTZIOY-ZCFIWIBFSA-N	169.228	0.179	0	40	ACAB	
NCc1ccc2c(=O)[nH]ccc2c1	95628730	AVBSLSNMHQUKPP-UHFFFAOYSA-N	174.203	0.987	0	40	ACAB	
Nc1cc(F)ncc1F	95917704	RPXCZKPWEZVAJE-UHFFFAOYSA-N	130.097	0.942	0	40	ACAB	in-vitro
O=C(O)CCc1ccc(=O)[nH]c1	98095593	ZBVXNDOICMOVIP-UHFFFAOYSA-N	167.164	0.392	0	40	ACAB	in-vitro
NC[C@@H]1C[C@@H]2CC[C@@H]1O2	100427298	HOGOLKHCHFSFKN-ACZMJKKPSA-N	127.187	0.513	0	40	ACAB	
CN(C)c1ncccc1CCN	107329080	GAVFIKKHRHQKHX-UHFFFAOYSA-N	165.240	0.649	0	40	ACAB	
N[C@@H]1CCN(C[C@H]2CCCO2)C1	130829033	NYJZFNSJOYJMIX-RKDXNWHRSA-N	170.256	0.198	0	40	ACAB	
CC1(C)C[C@@H]1C(=O)N[C@@H]1CCNC1	221279661	QOYBMDXVQZNLMU-HTQZYQBOSA-N	182.267	0.511	0	40	ACAB	
C[C@H]1N(C(N)=O)CCOC1(C)C	307525229	DNPSWTQNPKLTSQ-ZCFIWIBFSA-N	172.228	0.564	0	40	ACAB	
O=C(O)c1nc2c(s1)CCNC2=O	1083813792	IELPEIVLQZKYBL-UHFFFAOYSA-N	198.203	0.127	0	40	ACAB	
O=C(O)[C@H]1CCC[C@@H]1C(=O)O	136657	ASJCSAKCMTWGAH-WHFBIAKZSA-N	158.153	0.572	0	40	ACAB	in-vitro
Cc1cnc2nc(N)n(C)c2c1	2562331	NEOGGGHDLGYATP-UHFFFAOYSA-N	162.196	0.859	0	40	ACAB	in-vitro
NCCc1cccc(CCO)c1	3845290	UOIRKDXOPDBVHG-UHFFFAOYSA-N	165.236	0.723	0	40	ACAB	
O=c1nc(NCc2ccco2)cn[nH]1	5009607	FCENLRWCCKPZPJ-UHFFFAOYSA-N	192.178	0.370	0	40	ACAB	
Cc1cc(=O)n2[nH]c(C)cc2n1	5225456	LGQMDCIHBYTQJU-UHFFFAOYSA-N	163.180	0.639	0	40	ACAB	
Nc1nc(N)nc([C@H]2CC=CCC2)n1	5612996	PAHZSJACSRPPOI-LURJTMIESA-N	191.238	0.860	0	40	ACAB	
CC(C)c1cc(O)n2ncnc2n1	8018056	RWCUGJPHEKLBDR-UHFFFAOYSA-N	178.195	0.953	0	40	ACAB	
NC(=O)C12CC3C[C@@H](C1)C(=O)[C@H](C3)C2	12341309	WBKQGUVLWVPHQU-ZGNHZNFISA-N	193.246	0.867	0	40	ACAB	
Cn1nc(C2CC2)cc1CO	12396297	XCOCAEQWLWCICR-UHFFFAOYSA-N	152.197	0.790	0	40	ACAB	
COc1cc(C(N)=O)cc2c1OCO2	14489950	VFGPXMNMMFZSDD-UHFFFAOYSA-N	195.174	0.523	0	40	ACAB	
Oc1nsnc1Cl	16124756	BHBZGQBBRQJXCY-UHFFFAOYSA-N	136.563	0.897	0	40	ACAB	in-vitro
C[C@H](N)Cc1cnn(C)c1	20074850	UECWYYHRNMAMOT-LURJTMIESA-N	139.202	0.310	0	40	ACAB	in-vitro
CCN1CCN(C(=O)C(C)C)CC1	20356086	ISKJMLDSTMHQTH-UHFFFAOYSA-N	184.283	0.807	0	40	ACAB	
C[C@@H]1CNC[C@H](CC(=O)O)C1	21986788	CZAGFABDQYANOX-BQBZGAKWSA-N	157.213	0.707	0	40	ACAB	
C[C@@H](N)c1ncon1	26461239	LFSXUCZAZSQBPW-GSVOUGTGSA-N	113.120	0.089	0	40	ACAB	in-vitro
CN(C)C(=O)NC(=O)C(F)(F)F	28628249	RDGJVOWFLFPJDF-UHFFFAOYSA-N	184.117	0.347	0	40	ACAB	
CCOC(=O)CN1CCSC1=O	34411302	HRPOOOAMAMBATB-UHFFFAOYSA-N	189.236	0.718	0	40	ACAB	
COCCNCc1ccnn1C	36901032	VDEZQKWQEXPHQV-UHFFFAOYSA-N	169.228	0.156	0	40	ACAB	in-vitro
COC[C@H](C)N[C@@H]1CCCC[C@@H]1O	37490820	KIPBNSXYKZIXJS-AEJSXWLSSA-N	187.283	0.914	0	40	ACAB	
C=CC(=O)N1CCC(CN(C)C)CC1	37834529	BIIJXPLICCAOCM-UHFFFAOYSA-N	196.294	0.973	0	40	ACAB	
Fc1ccccc1-n1cnnn1	39089084	MFUBMUIURXSVRK-UHFFFAOYSA-N	164.143	0.801	0	40	ACAB	
Cc1cc(CCN)nn1C	41166905	MROGDRNGLIIEKZ-UHFFFAOYSA-N	139.202	0.230	0	40	ACAB	in-vitro
Cc1oncc1CN	48218331	ZRIIZUYEXSYUNH-UHFFFAOYSA-N	112.132	0.442	0	40	ACAB	
CCOC(=O)[C@@]1(N)C[C@@H]1CC	66054653	CHAJAQRVAZTEPG-POYBYMJQSA-N	157.213	0.677	0	40	ACAB	
O=C(O)c1nc2c(o1)CCC2	72219842	PPKQBQMNLFMRBK-UHFFFAOYSA-N	153.137	0.862	0	40	ACAB	
Cn1c(C(=O)O)cc2c1CCOC2	76604785	IMNNJSFPZJWWPT-UHFFFAOYSA-N	181.191	0.796	0	40	ACAB	
F[C@@H]1CCN(C2CCNCC2)C1	79065831	BVIBYYCIBCALCP-MRVPVSSYSA-N	172.247	0.782	0	40	ACAB	
CC(C)N(CCN)[C@@H]1CCCN(C)C1	79406269	JKMKCLSCJWBOFD-LLVKDONJSA-N	199.342	0.750	0	40	ACAB	
O=C(O)[C@@H]1CCCN1C1CC1	84426920	MSOMFHPQDYWNEZ-ZETCQYMHSA-N	155.197	0.698	0	40	ACAB	
O=C(O)[C@@H](F)[C@H]1CCOC1	88157907	NBQWHWHXEDVJIW-WHFBIAKZSA-N	148.133	0.446	0	40	ACAB	
C[C@H](NN)C1CCC1	88189453	KZRSHKZXTUTAMU-YFKPBYRVSA-N	114.192	0.638	0	40	ACAB	
O=C(O)c1cnnc(N2CCCC2)c1	95096635	ZSBAMAWUSXLNIF-UHFFFAOYSA-N	193.206	0.775	0	40	ACAB	
O=C(O)[C@H]1C[C@H]1c1cncnc1	96529752	OTZPGMGFSWZANJ-BQBZGAKWSA-N	164.164	0.665	0	40	ACAB	
CCOC(=O)[C@H](C)C1CNC1	130064692	BIJUGERFOWCYKE-ZCFIWIBFSA-N	157.213	0.405	0	40	ACAB	
Cc1cc(N)cnc1[C@@H]1CNC(=O)C1	199780595	REDNEAHALGDLGR-ZETCQYMHSA-N	191.234	0.576	0	40	ACAB	
Cn1cc(CO)c(F)n1	218733395	IKWNKGYEHWROOY-UHFFFAOYSA-N	130.122	0.052	0	40	ACAB	
CC(=O)N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1	238826419	DVYZCIWAVWIIEW-KXUCPTDWSA-N	199.250	0.459	0	40	ACAB	
O=C(O)[C@@H]1OC[C@H]2CCC[C@H]21	238852538	GLKJJVOXLBAMEL-FSDSQADBSA-N	156.181	0.886	0	40	ACAB	
CO[C@@H]1CCO[C@@]2(CCCNC2)C1	409433393	MSGJQILAIRNFDY-ZJUUUORDSA-N	185.267	0.934	0	40	ACAB	
COc1nc(OC)c(CO)cc1C	642814278	CBISIGAXZCRHJT-UHFFFAOYSA-N	183.207	0.900	0	40	ACAB	
c1csc(-c2nn[nH]n2)c1	120906	XVVLITRCMAVPPY-UHFFFAOYSA-N	152.182	0.928	0	40	ACAB	in-vitro
CC(=O)c1c[nH]cc1CO	1560919	ZCTFIKLDSSVBAL-UHFFFAOYSA-N	139.154	0.710	0	40	ACAB	
CNC(=O)c1ccco1	4099604	MXGRCIBAPXPYMA-UHFFFAOYSA-N	125.127	0.639	0	40	ACAB	
C[C@@H]1OC(=O)c2c(O)cccc2[C@H]1O	6066936	STSOHAOGZMLWFR-CDUCUWFYSA-N	194.186	0.985	0	40	ACAB	endogenous,in-man
Cc1cccc([C@H](N)[C@H](O)C(=O)O)c1	8700622	ALZYDSFTANAOHF-IUCAKERBSA-N	195.218	0.440	0	40	ACAB	
Nc1cccnc1-n1cncn1	11919529	YCEYUGJVAQMPQK-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	in-vitro
NCc1cn(-c2ccccc2)nn1	12336348	LHCAALSSPCHRFS-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
O=C(NC1CCCC1)c1nc[nH]n1	18181580	SFWHSKAFIMRRMY-UHFFFAOYSA-N	180.211	0.477	0	40	ACAB	
COCCNC(=O)c1ccccc1O	19837143	VSGSDOAGPKCQBI-UHFFFAOYSA-N	195.218	0.768	0	40	ACAB	
O=NN1CCCC[C@@H]1C(=O)O	22065333	DSGKTUVITPQPRT-RXMQYKEDSA-N	158.157	0.607	0	40	ACAB	in-vitro
Cc1cccc(N)c1C(N)=O	22166547	IYKKLCLIASEVDG-UHFFFAOYSA-N	150.181	0.676	0	40	ACAB	in-vitro
CCN1C[C@@H]2CC[C@H](C1)C2N	32629110	AWISUXVXHHYBER-JVHMLUBASA-N	154.257	0.675	0	40	ACAB	
FC(F)(F)CNC1CCNCC1	38040458	NDOHSSRPABGLLD-UHFFFAOYSA-N	182.189	0.890	0	40	ACAB	
CC(=O)N[C@H]1CCCC[C@H]1N	38049481	JDKZDCWZINFNFM-SFYZADRCSA-N	156.229	0.392	0	40	ACAB	
Cc1ccnc(S(N)(=O)=O)c1	39053900	FBMGULVEPROMAT-UHFFFAOYSA-N	172.209	0.037	0	40	ACAB	in-vitro
N[C@@]1(C(=O)O)C[C@H]1c1ccccc1	39208804	MRUPFDZGTJQLCH-WPRPVWTQSA-N	177.203	0.956	0	40	ACAB	
O[C@H]1CCN(CC2CCNCC2)C1	42783262	WXVDBFXDHSABOA-JTQLQIEISA-N	184.283	0.053	0	40	ACAB	
C1CSC2(CCOCC2)N1	43827732	LXVAJEMCPLGMBD-UHFFFAOYSA-N	159.254	0.830	0	40	ACAB	
CC(=O)c1cc(C(=O)O)c[nH]1	74343224	RYAVAFSUOKMEAC-UHFFFAOYSA-N	153.137	0.916	0	40	ACAB	
CC(=O)N1CCC[C@@H](NC2CC2)C1	79437484	YPWQBCTVFJVETL-SNVBAGLBSA-N	182.267	0.749	0	40	ACAB	
CC(=O)c1csnn1	82411229	VRPVIJUBLLHRJA-UHFFFAOYSA-N	128.156	0.741	0	40	ACAB	
O=C(O)c1ncc2n1CCCC2	82851843	QZXMUJXWSSSIBH-UHFFFAOYSA-N	166.180	0.918	0	40	ACAB	in-vitro
C[C@H]1CN(C2CCOCC2)CCN1	83060842	WMSMHECRTQDPAK-VIFPVBQESA-N	184.283	0.459	0	40	ACAB	in-vitro
Cc1cn2c(n1)[C@@H](C)NCC2	84426673	WSQAMKNDJFEMNZ-SSDOTTSWSA-N	151.213	0.856	0	40	ACAB	
CCOc1ncccc1-c1nnn[nH]1	95176035	NXDPPUDEYFFMDQ-UHFFFAOYSA-N	191.194	0.660	0	40	ACAB	
O=C1NC(=S)NC12CCCCC2	95872957	QJQBNOHDDLCTFR-UHFFFAOYSA-N	184.264	0.694	0	40	ACAB	
C[C@H]1CNC=C(N)S1	100259077	AVVCDPVFZLVVDU-BYPYZUCNSA-N	130.216	0.469	0	40	ACAB	
N[C@H]1CC12CC(C(=O)O)C2	219175216	WTPDBZJGYPLFJD-DGLNKRQFSA-N	141.170	0.198	0	40	ACAB	
N[C@@H]1CCC[C@@H]1NC[C@H]1CCCO1	252516844	XFGOELUZRHAZLC-BBBLOLIVSA-N	184.283	0.635	0	40	ACAB	
O=C(c1cc[nH]n1)N1CCSCC1	306402669	QYCYPVWUQQERGF-UHFFFAOYSA-N	197.263	0.599	0	40	ACAB	
Cn1nc(N)cc1C(=O)NC(C)(C)C	408716567	OIWGYFMVJNHFHA-UHFFFAOYSA-N	196.254	0.531	0	40	ACAB	
CN[C@H]1CCOC2(COC2)C1	575482943	KAXDLANQANOGQR-ZETCQYMHSA-N	157.213	0.154	0	40	ACAB	
Cc1nsc(N(C)[C@@H]2CC[C@@H]2O)n1	585297979	NKRLIMZEXDTMKL-RQJHMYQMSA-N	199.279	0.806	0	40	ACAB	
Cc1cncc(O[C@H]2CCCNC2)n1	585651431	MIBIMSHQCRNZAJ-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
COC(=O)[C@H](C)n1cncn1	167568	RFJDARQHILPXNK-YFKPBYRVSA-N	155.157	0.012	0	40	ACAB	in-vitro
CS(=O)(=O)NCc1ccco1	305138	MWYZWLQBGDDXSZ-UHFFFAOYSA-N	175.209	0.329	0	40	ACAB	
Nc1ccnn1C1CCNCC1	818977	ASLYKKYZWBQKLZ-UHFFFAOYSA-N	166.228	0.390	0	40	ACAB	
COC(=O)c1c[n+]([O-])ccc1OC	1581714	RGSKCQUFHPAMIE-UHFFFAOYSA-N	183.163	0.115	0	40	ACAB	
CCOC(=O)C(=O)Nc1cc(C)no1	1583422	VGSAVMGEPMEQJS-UHFFFAOYSA-N	198.178	0.485	0	40	ACAB	
O=C(O)C(=O)Cc1ccco1	2455560	WYJIHKGNYDLFGB-UHFFFAOYSA-N	154.121	0.476	0	40	ACAB	
O=C(NN1CCOCC1)c1ccco1	3209499	ZWUROWZCQQHVIQ-UHFFFAOYSA-N	196.206	0.257	0	40	ACAB	
CNCCCNCc1cccn1C	8377274	OZMROPILEHTBTC-UHFFFAOYSA-N	181.283	0.724	0	40	ACAB	
NCc1nnnn1-c1ccc(F)cc1	11920049	IYVSXDNCBCWDOZ-UHFFFAOYSA-N	193.185	0.260	0	40	ACAB	
CCCN1CCC[C@H]1CN	19843293	TZFATUOLQKYADA-QMMMGPOBSA-N	142.246	0.820	0	40	ACAB	in-vitro
Cn1ccc(CNc2ccn(C)n2)n1	20350816	CIVYIHJZOQERSK-UHFFFAOYSA-N	191.238	0.766	0	40	ACAB	
O[C@H]1CCN[C@H](C(F)F)C1	33961423	JLZHUSBWIYPJCA-WHFBIAKZSA-N	151.156	0.364	0	40	ACAB	
O[C@@H]1CSc2nccn2C1	35576840	NLCNMLXTZXABIW-YFKPBYRVSA-N	156.210	0.350	0	40	ACAB	
NC(=O)[C@H](N)c1cccc(Cl)c1	37460203	USLQKRUQWVTPSZ-SSDOTTSWSA-N	184.626	0.825	0	40	ACAB	
CNc1ccc2nccn2n1	39115897	VQKZSBXGGUIWCN-UHFFFAOYSA-N	148.169	0.771	0	40	ACAB	in-vitro
CCOC(=O)c1ncn(C)c1C	39407213	XISDGVNPWBQMEP-UHFFFAOYSA-N	168.196	0.905	0	40	ACAB	
O=C(O)c1cccc2c1C(=O)O[C@H]2O	44018812	JDOLHKIOQHFKFC-MRVPVSSYSA-N	194.142	0.546	0	40	ACAB	
COCCCCN1CCC(N)CC1	44659158	YYBGIHHDOCGDQD-UHFFFAOYSA-N	186.299	0.836	0	40	ACAB	
FC(F)O[C@H]1CCCNC1	57218422	RFLBTFBEDGNWFK-YFKPBYRVSA-N	151.156	0.978	0	40	ACAB	in-vitro
NC(=S)Nc1ccc(F)cn1	57352095	MAMMTYFIMUFYQT-UHFFFAOYSA-N	171.200	0.876	0	40	ACAB	in-vitro
CC(C)[C@H]1CNC(=O)N1	62152990	FFLVDROJJYOUPY-RXMQYKEDSA-N	128.175	0.324	0	40	ACAB	
COC(=O)CO[C@H]1CCCCO1	71256922	XWLKUYMAKPMCBD-QMMMGPOBSA-N	174.196	0.703	0	40	ACAB	
CC1(C)CC(=O)CS(=O)(=O)C1	72194275	RULWVKKLHBPNMJ-UHFFFAOYSA-N	176.237	0.400	0	40	ACAB	
O[C@H]1CCN(c2cccnc2)C1	76594855	JODCYFSRILIGHF-VIFPVBQESA-N	164.208	0.653	0	40	ACAB	
CCn1cc(C(=O)C(=O)O)cn1	82615698	IYANGQODFXKPHY-UHFFFAOYSA-N	168.152	0.170	0	40	ACAB	
Cc1nnc([C@]2(C)CCCN2)o1	82852894	ANFSZINVOPQWPS-QMMMGPOBSA-N	167.212	0.977	0	40	ACAB	
CCO[C@]1(CN)CCCOC1	83401941	VTSXVWFPPXBCDJ-QMMMGPOBSA-N	159.229	0.531	0	40	ACAB	
CCOC(=O)[C@]1(N)CC1(C)C	84325757	WWTVEYDRMFJDPI-MRVPVSSYSA-N	157.213	0.677	0	40	ACAB	
COC(=O)CC1CN(CC(F)F)C1	90225746	SMMNZNZCVCPDRQ-UHFFFAOYSA-N	193.193	0.746	0	40	ACAB	
OCc1n[nH]c(-c2ccccc2O)n1	95532205	WTXBLEUGWKFKHA-UHFFFAOYSA-N	191.190	0.670	0	40	ACAB	
O=C(CF)C1CC1	96034381	UIPSXWSVIPTZCV-UHFFFAOYSA-N	102.108	0.935	0	40	ACAB	
N[C@@H]1C[C@H]1O[C@@H]1CCCCO1	100362417	JDCHTSRZCFQCAC-BWZBUEFSSA-N	157.213	0.629	0	40	ACAB	
C1C[C@H]2O[C@H]1[C@H]1CNC[C@H]21	100650788	GPLRZNABQAUBOS-RULNZFCNSA-N	139.198	0.383	0	40	ACAB	in-vitro
NCC1C[C@@H]2CC[C@@H](C1)C2O	103698037	XSQXCHXBVQQVBN-QXNPHUFVSA-N	155.241	0.742	0	40	ACAB	
CCN1C[C@H]2CNC[C@@H](C2)[C@@H]1C	103710978	SSJIOHNRDMEFLC-IVZWLZJFSA-N	168.284	0.936	0	40	ACAB	
O=C(O)C12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@@H]53	104074905	MOOVPWJLDNIYBR-MBRNGZHISA-N	162.188	0.829	0	40	ACAB	
N[C@@H]1C[C@@H]1[C@H]1CCOC1	108022137	MUNGNKIPLVDROV-RRKCRQDMSA-N	127.187	0.370	0	40	ACAB	
OC[C@@H]1CNC[C@@H]1c1ccco1	211711559	GLPRFENRPIOHIV-YUMQZZPRSA-N	167.208	0.575	0	40	ACAB	
COC=CC(=O)OC	1857793016	AUTCCPQKLPMHDN-UHFFFAOYSA-N	116.116	0.320	0	40	ACAB	
CC(=O)N1N=C(C)CC1=O	50227	BPKYNJCZAGQUBB-UHFFFAOYSA-N	140.142	0.141	0	40	ACAB	
Cc1c(C=O)cnn1CCC(=O)O	118995	NXAOAKQKNKGLSK-UHFFFAOYSA-N	182.179	0.479	0	40	ACAB	
CC(C)(C)NC(=S)NN	166659	ZUWRCNZOBNETMU-UHFFFAOYSA-N	147.247	0.123	0	40	ACAB	in-vitro
CCOC(=O)N[C@@H]1CN2CCC1CC2	1639293	YFWYOKRKIOWLBK-SECBINFHSA-N	198.266	0.827	0	40	ACAB	
CCC#CC=CCO	3851354	ZJHBTOUWFCJYQH-UHFFFAOYSA-N	110.156	0.948	0	40	ACAB	
CC[C@@H]1[C@@H](CC)N1S(C)(=O)=O	4293522	FYNFYDHNKCLFQO-RNFRBKRXSA-N	177.269	0.819	0	40	ACAB	
O=C(NO)Nc1ccccc1C(=O)O	4775686	OBUKRQGNODQAQP-UHFFFAOYSA-N	196.162	0.896	0	40	ACAB	
CCCN1C(=O)C(C)=C(C)[C@@H]1O	4783705	QWVQMHZSOJBWNR-QMMMGPOBSA-N	169.224	0.893	0	40	ACAB	
C/C=C/[C@H](O)[C@](C)(O)C(C)=O	5412884	WWRAVKUBQUCXMU-ODAVYXMRSA-N	158.197	0.263	0	40	ACAB	
CC[C@@H](C(N)=O)n1cc(Cl)cn1	12398422	XXJFZGKYPUFKJP-LURJTMIESA-N	187.630	0.973	0	40	ACAB	
N[C@H](COc1ccccc1)C(=O)O	13545728	JQBDLDSXPJLCFK-MRVPVSSYSA-N	181.191	0.477	0	40	ACAB	in-vitro
Nc1cccnc1NCCO	20278604	WCZSOFQPRHJEAM-UHFFFAOYSA-N	153.185	0.068	0	40	ACAB	in-vitro
N[C@@H]1CCNC2(CCC2)C1	20285655	OPLQNSCSJKGABY-SSDOTTSWSA-N	140.230	0.620	0	40	ACAB	
NC(=O)N1CCCC[C@@H]1C(=O)O	21963809	KCJLRFHHXHXALS-RXMQYKEDSA-N	172.184	0.004	0	40	ACAB	in-vitro
COC(=O)[C@@H](C(C)C)N(C)C	22123294	WCLAWMHDRSCPOK-SSDOTTSWSA-N	159.229	0.746	0	40	ACAB	
CSCN1CCOCC1	31669951	RHSNOMFQRADHAB-UHFFFAOYSA-N	147.243	0.639	0	40	ACAB	
CN(C)c1nc2c(s1)CNCC2	34433904	IJZOLPKKYVQWTF-UHFFFAOYSA-N	183.280	0.855	0	40	ACAB	
C[C@H](CO)NCc1ccccn1	35602518	UNXXZZBCTYIRIR-MRVPVSSYSA-N	166.224	0.552	0	40	ACAB	
O=C(O)CCc1cnco1	40542805	BLCYHVLWZDBRNP-UHFFFAOYSA-N	141.126	0.692	0	40	ACAB	
CO[C@](C)(C(=O)O)C1CC1	41922861	XQWSVFCDLXOTLP-ZETCQYMHSA-N	144.170	0.886	0	40	ACAB	in-vitro
CN[C@@H](C(=O)OC)C1CCCC1	50272625	GQWBTXRNUNYXGL-MRVPVSSYSA-N	171.240	0.938	0	40	ACAB	
CC[C@](C)(N)COC	53173457	XXELXLVUXCNLEJ-LURJTMIESA-N	117.192	0.760	0	40	ACAB	
CC[C@H](C)C(=O)N1CCNC[C@@H]1C	54370467	JLACYMRWSOHMTC-IUCAKERBSA-N	184.283	0.853	0	40	ACAB	
NC(=S)[C@H]1CN2CCC[C@H]2CO1	57218451	XYTSWSRPTJQXAQ-NKWVEPMBSA-N	186.280	0.136	0	40	ACAB	in-vitro
C[C@H](N)CCN1CCCC1=O	62152097	RRGXHOSTEPTSLP-ZETCQYMHSA-N	156.229	0.346	0	40	ACAB	
COC(=O)[C@H]1C(=O)[C@H]2C=C[C@]1(C)O2	68603734	QYSBLDMBACXAQP-KCRUCZTKSA-N	182.175	0.072	0	40	ACAB	
N[C@@H]1CCCN(c2cccnc2)C1=O	70061967	CAAGMHVNSPQROG-SECBINFHSA-N	191.234	0.536	0	40	ACAB	in-vitro
CC(C)(C)n1cnc(C(N)=O)c1	95094090	ZIMWWXIAAYYOOT-UHFFFAOYSA-N	167.212	0.737	0	40	ACAB	
CN1CCC[C@H](n2cc(CN)nn2)C1	95096497	OKSNSXDUJCSEMZ-VIFPVBQESA-N	195.270	0.004	0	40	ACAB	
NC[C@@H]1CCS1	96034427	CJILFEQOCDJDGI-BYPYZUCNSA-N	103.190	0.451	0	40	ACAB	in-vitro
Cc1cc2c(C(=O)O)ncnc2[nH]1	97758526	REYKGBWXYPDCBV-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	
O=C1NC(=O)[C@]2(C[C@@H]3CC[C@@H]2C3)N1	143855268	WXMYOZGTBIDFEA-HCVRKRLWSA-N	180.207	0.385	0	40	ACAB	
CCc1cnn2c1NC(=O)CC2=O	147173486	IACQMRWHKPJWEY-UHFFFAOYSA-N	179.179	0.428	0	40	ACAB	
O[C@]1(CC2CC2)CCCNC1	161152514	MZKSYSOJQTUKDQ-VIFPVBQESA-N	155.241	0.901	0	40	ACAB	
C1C[C@@H]2O[C@H](C1)[C@@H]1O[C@@H]21	168678030	RVJQQIHUJXUEIF-VZFHVOOUSA-N	126.155	0.705	0	40	ACAB	
C[C@@H](F)COCCN	211613483	SZSLXVKTILKQIE-RXMQYKEDSA-N	121.155	0.320	0	40	ACAB	
O=C1C[C@@]2(CC[C@H](CO)C2)CN1	215165352	VJTBAEOAOGMCAJ-CBAPKCEASA-N	169.224	0.285	0	40	ACAB	
O[C@H]1C=CCCOCC1	222337172	BOCDWSBKZLNSTQ-ZETCQYMHSA-N	128.171	0.714	0	40	ACAB	
O[C@H]1COC[C@H]1N1CCCCCC1	238705031	GXAQJGZTWWCAFC-ZJUUUORDSA-N	185.267	0.622	0	40	ACAB	
N[C@H]1CCN(CC2CC2)C[C@@H]1F	242390270	AHTGVBAWNVPESA-IUCAKERBSA-N	172.247	0.768	0	40	ACAB	
Cn1ccc([C@H]2C[C@H]2C(=O)O)n1	307016457	RGWHFGCVORFMCD-NTSWFWBYSA-N	166.180	0.608	0	40	ACAB	
O=C(O)C[C@H]1C[C@@H](O)C1	307377236	WMKKBWKLQFLQEK-SYDPRGILSA-N	130.143	0.232	0	40	ACAB	
N=[S@@]1(=O)CCCNCC1	950757451	FUSYYLFJCAZREL-SECBINFHSA-N	148.231	0.026	0	40	ACAB	
C/C=C(/CC)C(=O)NC(N)=O	1340	QCUPYFTWJOZAOB-HYXAFXHYSA-N	156.185	0.538	0	40	ACAB	in-man
O=C(O)c1c[n+]([O-])ccc1Cl	1559166	MKPSHFOVHWEBJY-UHFFFAOYSA-N	173.555	0.672	0	40	ACAB	
CN(C)CCC(=O)CCN(C)C	1671171	WGNJXSVSMHJOBB-UHFFFAOYSA-N	172.272	0.459	0	40	ACAB	
CC1CC(=O)NC(=O)C1	1671602	OTQNZVVDFWNHDO-UHFFFAOYSA-N	127.143	0.059	0	40	ACAB	in-vitro
C[C@@H]1CC(N)C[C@@H](C)O1	1714272	KFHJTIAGNFALSH-PHDIDXHHSA-N	129.203	0.901	0	40	ACAB	
CN1[C@@H]2CSC[C@@H]1CC(=O)C2	1721853	NYRXKNVUTSUPFL-BQBZGAKWSA-N	171.265	0.765	0	40	ACAB	
O=C(O)[C@H](CO)Nc1ccccc1	2042723	CXIYBDIJKQJUMN-QMMMGPOBSA-N	181.191	0.544	0	40	ACAB	
CCOC(=O)[C@H]1CCCN(C=O)C1	2524707	QEXNJNFVDLMARJ-QMMMGPOBSA-N	185.223	0.418	0	40	ACAB	
CCO[C@H]1CCS(=O)(=O)C1	5196844	RZHPOELDGBAIIT-LURJTMIESA-N	164.226	0.210	0	40	ACAB	
C[C@H](N)CCCC(=O)O	5734951	IPCUHQYGWOKSLR-YFKPBYRVSA-N	131.175	0.589	0	40	ACAB	in-vitro
O=C1C=CC(=O)N1c1ccccn1	11535753	NNXKHUXDXSVBTB-UHFFFAOYSA-N	174.159	0.511	0	40	ACAB	
COCCn1ccc(N)n1	11920286	CIZWSGSWDKEWQD-UHFFFAOYSA-N	141.174	0.112	0	40	ACAB	in-vitro
CCC[C@](C)(O)c1cc(C(N)=O)no1	12419262	HURYMOMVWHSOTD-VIFPVBQESA-N	198.222	0.781	0	40	ACAB	
Cn1nccc1C(=O)N1CCCC1	13655888	LARSAWNACGXSLD-UHFFFAOYSA-N	179.223	0.656	0	40	ACAB	
COc1c(O)ccc(O)c1C(=O)O	14775630	LEYBYZMFOFATIO-UHFFFAOYSA-N	184.147	0.805	0	40	ACAB	biogenic,in-vitro
CNC(=O)COc1ccc(N)c(C)c1	19397665	ZCOAJBWIPWRTST-UHFFFAOYSA-N	194.234	0.702	0	40	ACAB	in-vitro
Nc1cnn(C[C@H]2CCCO2)c1	19810499	OXKCHLGFMPFNMY-MRVPVSSYSA-N	167.212	0.644	0	40	ACAB	in-vitro
C#Cc1nnn2c1CCCC2	24722334	LTSICKULGVUEIF-UHFFFAOYSA-N	147.181	0.596	0	40	ACAB	
C[C@H]1CCc2[nH]nc(CN)c21	28378448	TUTVKVDUCUQWSK-YFKPBYRVSA-N	151.213	0.918	0	40	ACAB	
Cn1ccc(NC(=O)[C@@H]2CCCO2)n1	32765312	ZNLIXGWHDDBXAO-ZETCQYMHSA-N	195.222	0.538	0	40	ACAB	
C=CS(=O)(=O)c1ccccn1	35322441	DXYQUJZXESJFQB-UHFFFAOYSA-N	169.205	0.999	0	40	ACAB	
COC(=O)C[C@H](C)n1cncn1	35741145	PNKMJUHBEJVIMP-LURJTMIESA-N	169.184	0.402	0	40	ACAB	
CCN(CC)CCCNC[C@H](C)O	37687804	NAHDFOCXJZUOMA-JTQLQIEISA-N	188.315	0.689	0	40	ACAB	
CCOC(=O)NCCCCCO	43828324	WHZCHGMXZGTIPP-UHFFFAOYSA-N	175.228	0.895	0	40	ACAB	
NC(=O)c1ccnc2nc[nH]c12	45795815	NGNCLFMILGRPPP-UHFFFAOYSA-N	162.152	0.057	0	40	ACAB	in-vitro
CCc1c(C(=O)O)nn(C)c1O	45930255	SBFRWRYSQNSVOI-UHFFFAOYSA-N	170.168	0.386	0	40	ACAB	
CN1CCc2cc([C@@H](O)CN)ccc21	50285921	SMKJAXTUURKFPM-NSHDSACASA-N	192.262	0.671	0	40	ACAB	
C[C@H](c1ccccn1)S(N)(=O)=O	50350117	AEMIFUKXGXILIB-ZCFIWIBFSA-N	186.236	0.431	0	40	ACAB	
Nc1ncnn1-c1ccc(F)cc1	54404517	WCGIKBSSDONRHU-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
Cc1ncc(CCN)s1	62336559	CFZFHXGVDUYSJK-UHFFFAOYSA-N	142.227	0.953	0	40	ACAB	in-vitro
N[C@@H]1CCO[C@]2(CCOC2)C1	69853539	OKTVRYAQXUEGCP-HTQZYQBOSA-N	157.213	0.283	0	40	ACAB	in-vitro
NCc1nc2cc(N)ccc2o1	74341206	PHFIKXVXUYZPAH-UHFFFAOYSA-N	163.180	0.869	0	40	ACAB	
Nc1ncnc2c1CCN2	75629407	JTAXQEXXMJBSMX-UHFFFAOYSA-N	136.158	0.027	0	40	ACAB	
COC(=O)[C@@H]1CO[C@@H](C(F)(F)F)N1	80443915	IQZAFRMVBOVFQL-UCORVYFPSA-N	199.128	0.036	0	40	ACAB	
COCCN1CCC[C@@H]([C@H](C)N)C1	82645416	FONBDIUFZYWWLH-VHSXEESVSA-N	186.299	0.692	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1N[C@H]2C=C[C@H]1C2	100046680	PPUKEAWMRSOSSL-BIIVOSGPSA-N	167.208	0.466	0	40	ACAB	
O=C1[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]1[C@H]1[C@@H]4[C@@H]3C[C@@H]21	104819198	WTUFOKOJVXNYTJ-XULGWEFKSA-N	174.199	0.512	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@@H]2NC(=O)CC[C@@H]21	252515416	JREXCPONFPXSTI-PRJMDXOYSA-N	168.240	0.392	0	40	ACAB	
COC(=O)[C@@]1(NC(C)=O)CC1(C)C	256049612	AQQGUGPXWDWPBA-VIFPVBQESA-N	185.223	0.464	0	40	ACAB	
CCOCc1ncn2c1CNCCC2	306126952	FJWIWEMOTQHPNK-UHFFFAOYSA-N	195.266	0.913	0	40	ACAB	
CN(C(=O)C1CC1)[C@@H]1CCC[C@H]1O	306370281	CBTCOGMIDIRXPX-RKDXNWHRSA-N	183.251	0.768	0	40	ACAB	
CN1CC2(CC(C(=O)O)C2)C1	953028914	NMDXIAMTGNYMEM-UHFFFAOYSA-N	155.197	0.413	0	40	ACAB	
Nc1nc(=O)c2cccnc2s1	501580	QAFMFRAHJNFKIG-UHFFFAOYSA-N	179.204	0.634	0	40	ACAB	
CC(C)(O)Cn1ccccc1=O	1562519	PZNFZNHBFIYLNV-UHFFFAOYSA-N	167.208	0.619	0	40	ACAB	
COCCNc1ncnc2[nH]cnc12	2496825	KXWIXAUYMFNOKC-UHFFFAOYSA-N	193.210	0.411	0	40	ACAB	biogenic
CCC[C@@H](F)[C@@H](N)C(=O)O	4334535	HUPVCGRDUVJYEN-RFZPGFLSSA-N	149.165	0.537	0	40	ACAB	
COC(=O)/C=C1\SC(=O)NC1=O	12575863	GWUSNYRBRMGJEV-IHWYPQMZSA-N	187.176	0.026	0	40	ACAB	
CC[C@@H](C)C[C@@H](N)C(=O)O	13355129	MBZXSJWDBIIBLL-PHDIDXHHSA-N	145.202	0.835	0	40	ACAB	in-vitro
O=C(O)[C@H](CO)c1ccc(F)cc1	17426848	BVSOZWONZNWQQX-MRVPVSSYSA-N	184.166	0.986	0	40	ACAB	
COC(=O)C1=C(O)CCN(C)C1	19798183	ALLQZGCZLYVUAS-UHFFFAOYSA-N	171.196	0.307	0	40	ACAB	
Cc1ccc(C[C@H](N)CO)cc1	20268021	KGABCHNHTDSRSH-JTQLQIEISA-N	165.236	0.857	0	40	ACAB	in-vitro
CC[C@H](CN)CC(=O)O	26376875	MVIPFBVXMASPHV-YFKPBYRVSA-N	131.175	0.446	0	40	ACAB	in-vitro
Cn1nc(C2CC2)cc1CN	26510653	HUOJCVIQWIMKBU-UHFFFAOYSA-N	151.213	0.756	0	40	ACAB	
CCOC(=O)C[C@@]1(C)NCCS1	31959322	RAWRTSJLYLJMPZ-QMMMGPOBSA-N	189.280	0.992	0	40	ACAB	
Cc1cnc2nn(CC(=O)O)cc2c1	35655610	FGORNRHVYWLLJE-UHFFFAOYSA-N	191.190	0.824	0	40	ACAB	in-vitro
C1CNCCN([C@H]2CCSC2)C1	38086860	GYVHYUGVFAYODF-VIFPVBQESA-N	186.324	0.787	0	40	ACAB	
CNC(=O)c1ccoc1C	39063800	RCIZSFLNVWFUBF-UHFFFAOYSA-N	139.154	0.948	0	40	ACAB	
CCOC(=O)N1C[C@H]2NCC[C@@H]2C1	39125851	SULDDMOQJXWUNO-HTQZYQBOSA-N	184.239	0.437	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@@H]1O2	39193657	DZOONCSMZVPSHJ-PBXRRBTRSA-N	113.160	0.265	0	40	ACAB	
c1nncn1C1=NCCS1	45958520	IDOQQZMOTMDPCW-UHFFFAOYSA-N	154.198	0.229	0	40	ACAB	
COCCN1CCC[C@@H]1CO	50114083	CTJVNFHTNRUVII-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	
CNC(=O)c1ccc(N)c(O)c1	70131282	VSZRXNINVCWVKA-UHFFFAOYSA-N	166.180	0.334	0	40	ACAB	
CC[C@@H](N)c1nc(C(=O)O)c[nH]1	70453686	BVWSVIFHUDLWPC-SCSAIBSYSA-N	169.184	0.518	0	40	ACAB	
COC(=O)c1nnc2n1CCC2	72206972	OAERYTZKTFOCQW-UHFFFAOYSA-N	167.168	0.011	0	40	ACAB	
O=C(O)c1conc1C1CCNCC1	72208454	VWZZARSOFHAGPH-UHFFFAOYSA-N	196.206	0.840	0	40	ACAB	
C[C@H](O)[C@@H]1CC(F)(F)CN1	72208860	GQEJHVTVPJPMRW-WHFBIAKZSA-N	151.156	0.364	0	40	ACAB	
N=C(N)c1cc(F)cc(C(=O)O)c1	75847685	SJUWABBREZDHKK-UHFFFAOYSA-N	182.154	0.808	0	40	ACAB	
CCNC[C@@H]1CCN(C(C)=O)C1	79437343	MGMOEOVKLHXHNU-VIFPVBQESA-N	170.256	0.464	0	40	ACAB	
CCN(C[C@@H]1CCNC1)C(C)=O	79438080	XEVRUPDFALPPGK-SECBINFHSA-N	170.256	0.464	0	40	ACAB	
NCc1ncc2cccn2n1	82408752	ZIHSDZPSBAMKFE-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
CC(=O)c1cnco1	82828810	UWWWCKACGPJBLQ-UHFFFAOYSA-N	111.100	0.877	0	40	ACAB	in-vitro
CNCCN(C)c1nc(C)ns1	83647774	BFRDKEPBOSTFKW-UHFFFAOYSA-N	186.284	0.502	0	40	ACAB	
OCCc1ccc(CO)cc1	85210404	JNYDLFCWCDMSSG-UHFFFAOYSA-N	152.193	0.714	0	40	ACAB	
CC(=O)O[C@@H](C)C(N)=S	85345157	KTBSPZUODAOHHZ-VKHMYHEASA-N	147.199	0.224	0	40	ACAB	
CO[C@H](C)c1nccc(=O)[nH]1	86574259	BDESDKTYVGABEB-RXMQYKEDSA-N	154.169	0.477	0	40	ACAB	
OCc1csc(-n2cccn2)n1	95221197	JVBVSLUQFYNXLP-UHFFFAOYSA-N	181.220	0.821	0	40	ACAB	
Cc1ccc2c(n1)N(C)CCNC2	96260857	OMLNCOONAQDILW-UHFFFAOYSA-N	177.251	0.929	0	40	ACAB	
C[C@H]1C(=O)[C@@H]2[C@@H]1C(C)(C)S2(=O)=O	101036145	MLAJVNIJHVOVTR-XAHCXIQSSA-N	188.248	0.397	0	40	ACAB	
C[C@]12CC[C@@H](C[C@@H]1O)[C@@H]2C(=O)O	103047814	BCFLFBCMRFNNSK-LKHWLPBLSA-N	170.208	0.868	0	40	ACAB	
Cc1cc(F)ccc1-n1[nH]nnc1=O	223236315	OSPSWGVROVSRDS-UHFFFAOYSA-N	194.169	0.403	0	40	ACAB	
O=C1NC[C@H](C2CCNCC2)O1	238664257	VULLCHGOLSQNFE-SSDOTTSWSA-N	170.212	0.094	0	40	ACAB	
O=C1OCC[C@H]1Sc1nnc[nH]1	256028046	QETBIUVTCAZLJD-SCSAIBSYSA-N	185.208	0.212	0	40	ACAB	
C[C@H](OCc1c[nH]cn1)[C@@H](C)N	257197963	OUFLFVMEXPWIDN-RQJHMYQMSA-N	169.228	0.662	0	40	ACAB	
CCNc1nonc1C(=O)O	257198124	UCLXCVBKEXPNMY-UHFFFAOYSA-N	157.129	0.200	0	40	ACAB	
NC1[C@H]2CC[C@H]1COC2	259261267	LLZFDSSYILUHGJ-WDSKDSINSA-N	127.187	0.370	0	40	ACAB	
Cc1nn2c(C)ccnc2c1CO	575441578	DUWGEQNDWLNFRK-UHFFFAOYSA-N	177.207	0.838	0	40	ACAB	
N=C(N)c1ccccc1C(=O)O	1436016	VOOKAZPDXSWCPJ-UHFFFAOYSA-N	164.164	0.669	0	40	ACAB	
OCCCN1CCCC[C@H]1CO	1567717	FLPJUMBTPPXEQD-VIFPVBQESA-N	173.256	0.216	0	40	ACAB	
Cc1nn(C)c(=S)[nH]c1=O	1686838	CMWCHDNPDHNJGM-UHFFFAOYSA-N	157.198	0.146	0	40	ACAB	
C[C@@H](O)CC(C)(C)NC(=O)[C@@H](C)O	1712698	WZROOTHWRPLSTR-RNFRBKRXSA-N	189.255	0.033	0	40	ACAB	
CC(C)CNC(=S)NCCO	2751913	MVLKQOMVRZFOTL-UHFFFAOYSA-N	176.285	0.099	0	40	ACAB	
CN(C)c1ncnc2[nH]ncc12	4353395	QWQODLSLHIZPTE-UHFFFAOYSA-N	163.184	0.419	0	40	ACAB	
C[C@]1(C(=O)O)C[C@@H]1C(=O)O	4862947	CUXGZYHWQYTLKE-CVYQJGLWSA-N	144.126	0.182	0	40	ACAB	
C[C@H]1CCCN(CC(N)=O)C1	14193747	VDUDAWJCIMSEDT-ZETCQYMHSA-N	156.229	0.204	0	40	ACAB	in-vitro
CCC(=O)N1CCC(CN)CC1	20182458	HRFYOUQWSWGLOV-UHFFFAOYSA-N	170.256	0.594	0	40	ACAB	
CC(=O)Nc1cccc(OCCN)c1	20224627	UFVPUUQXTLJKAB-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	in-vitro
CN1CCNC[C@H]1c1ccccn1	20268256	FJOQKZADLAAIJT-JTQLQIEISA-N	177.251	0.658	0	40	ACAB	
COC(=O)CN1CCCCC1=O	20431369	DONDKWZGQCXXMI-UHFFFAOYSA-N	171.196	0.172	0	40	ACAB	
CCNC(=O)c1cccc(CN)c1	22148213	QAIICLBYCCVBEF-UHFFFAOYSA-N	178.235	0.895	0	40	ACAB	
Cc1nn(C)c(C)c1CC(=O)N(C)C	32863705	VCQQNKFXPWQCRO-UHFFFAOYSA-N	195.266	0.668	0	40	ACAB	
CCCOC(=O)[C@@H](N)C(C)C	34154425	LVTMTRYOHIIDOO-ZETCQYMHSA-N	159.229	0.923	0	40	ACAB	
O=C(O)c1cn(-c2cccnc2)cn1	34453621	AKRQXYOGUUHCBK-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	
CC(C)(C)N1C(=O)CNC1=S	36712905	ULVLKYTURULQPF-UHFFFAOYSA-N	172.253	0.502	0	40	ACAB	
Nc1cn2ncsc2n1	39118503	QFMJXNCOFUYYSP-UHFFFAOYSA-N	140.171	0.373	0	40	ACAB	
NCc1csc2ncnn12	42379509	XPWSONRJGGBKMM-UHFFFAOYSA-N	154.198	0.250	0	40	ACAB	
Cc1ncoc1CN	58517469	GKVKHZDHOHYHRG-UHFFFAOYSA-N	112.132	0.442	0	40	ACAB	in-vitro
C1CN2CCSC[C@H]2CN1	59757329	FNHGNTQLTAACFZ-SSDOTTSWSA-N	158.270	0.007	0	40	ACAB	
CN[C@@H](c1ccccc1)[C@@H](CN)CO	72210316	IHYRDKCOYPTZIN-QWRGUYRKSA-N	194.278	0.514	0	40	ACAB	
C[C@@H](N)c1ccc(N)nc1	72225129	MVHGTVYTJVRQKK-RXMQYKEDSA-N	137.186	0.684	0	40	ACAB	
Cn1cc([C@H]2OCC[C@@H]2CN)cn1	79248159	BSDDZDZDSASPHS-APPZFPTMSA-N	181.239	0.456	0	40	ACAB	
NCc1cncnc1C(F)(F)F	82398560	SWCUZBYESAPCDH-UHFFFAOYSA-N	177.129	0.954	0	40	ACAB	in-vitro
CC(C)N(C)CCNC1COC1	82488654	TYYREZHQIYRVFW-UHFFFAOYSA-N	172.272	0.315	0	40	ACAB	
CC(=O)Nc1cnn([C@H]2CCOC2)c1	96123033	BNOJWDIUDBRGNO-VIFPVBQESA-N	195.222	0.803	0	40	ACAB	
N[C@H]1CC[C@H](NC2COC2)CC1	100552665	GYECBXBZPBBMDS-OCAPTIKFSA-N	170.256	0.245	0	40	ACAB	
CCOC(=O)[C@H](F)C(=O)C(F)F	113872471	NKVNLVJLZMIOSH-GSVOUGTGSA-N	184.113	0.722	0	40	ACAB	
CN(C(=O)c1nnc[nH]1)C1CCC1	158887963	UAPQAUVRNUYSPO-UHFFFAOYSA-N	180.211	0.429	0	40	ACAB	
Cn1cc(C[C@@H]2C[C@H]2C(=O)O)cn1	217825893	AIIRXJYPMXQGOH-HTQZYQBOSA-N	180.207	0.683	0	40	ACAB	
NC[C@H](C(N)=O)c1ccc(Cl)cc1	220877946	AAAGDYHNBSNDJP-QMMMGPOBSA-N	198.653	0.868	0	40	ACAB	
O=C(O)c1cnc2cc(O)ccn12	238695291	HARVJGNBIPHBTA-UHFFFAOYSA-N	178.147	0.738	0	40	ACAB	
C[C@@]12CCN[C@@H]1CC[C@@H](O)C2	585262881	NWURIEGBRWXOEO-HLTSFMKQSA-N	155.241	0.899	0	40	ACAB	
CO[C@@H]1CC[C@@H](N)[C@@H](F)C1	953039100	IAGFHNLNIBZIBW-DSYKOEDSSA-N	147.193	0.851	0	40	ACAB	
COC(OC)c1nc(C)nn1C	2299920588	FJWPCPBKGIJOGK-UHFFFAOYSA-N	171.200	0.415	0	40	ACAB	
c1cc(-c2cc[nH]n2)n[nH]1	49625	KFSUCTRGHQKXSV-UHFFFAOYSA-N	134.142	0.800	0	40	ACAB	
Cc1ccc(P(=O)(O)O)c(N)c1	1561715	YKTGHHOLJWJLQY-UHFFFAOYSA-N	187.135	0.380	0	40	ACAB	
CCOC(=O)C1=C[C@H]2CCO[C@@H]2O1	1590956	OYEXUPUOYRRWNX-HZGVNTEJSA-N	184.191	0.826	0	40	ACAB	
CCNCCCC[C@H](N)C(=O)O	1672447	PJWAKMZYPDSMFR-ZETCQYMHSA-N	174.244	0.178	0	40	ACAB	in-vitro
C[C@@H]1CS(=O)(=O)C[C@@H](C)O1	1682814	BYFBUKDTCFHYTP-PHDIDXHHSA-N	164.226	0.208	0	40	ACAB	
NC(=O)[C@]12CC=C[C@H](CCC1)C2=O	1709084	PBXQOCQDNXTTQE-GMSGAONNSA-N	179.219	0.787	0	40	ACAB	
NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	1732763	AZDKWAUSBOZMHG-WDSKDSINSA-N	169.180	0.139	0	40	ACAB	
CC(C)NC(=O)NC(=O)C(F)(F)F	1805308	ZTQCEPJLFAPPNU-UHFFFAOYSA-N	198.144	0.783	0	40	ACAB	
C[C@H]1C(=O)CCN(C)[C@@H]1C	2510505	QVQFNUCLTKVBBY-RNFRBKRXSA-N	141.214	0.916	0	40	ACAB	
O=C(O)CCCCP(=O)(O)O	2569175	XWCXIPMQBWAVJA-UHFFFAOYSA-N	182.112	0.419	0	40	ACAB	in-vitro
CCCOCc1cn[nH]n1	5501836	HEHMMWZUVDHFDI-UHFFFAOYSA-N	141.174	0.731	0	40	ACAB	
CC(C)[C@H](N)C(=O)NCc1ccco1	11958346	HFPQKDXEWFLZOA-VIFPVBQESA-N	196.250	0.879	0	40	ACAB	
Nc1ccc(-n2cncn2)nc1	12601540	IIZQQUPRQNILGM-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	in-vitro
CON(C)C(=O)[C@@H]1CCCNC1	22113896	ZJTGDOHLGMRVER-SSDOTTSWSA-N	172.228	0.006	0	40	ACAB	
COC(=O)C[C@@H]1CNC(C)(C)CO1	26896691	DYUSOCVVNYMALB-SSDOTTSWSA-N	187.239	0.317	0	40	ACAB	
NC[C@H](O)C1CCCC1	28221468	CKKJQSVPBUAERO-ZETCQYMHSA-N	129.203	0.496	0	40	ACAB	in-vitro
O=c1ccnc2ccc(Cl)nn12	32302354	MPKXVJMKKYHTIP-UHFFFAOYSA-N	181.582	0.743	0	40	ACAB	
OCCOc1ccc(O)cc1	33975178	DPKWXRUINJHOOB-UHFFFAOYSA-N	154.165	0.763	0	40	ACAB	in-vitro
CCC1(CC)C(=O)NN=C1N	39059633	MBKYZNZXSHKNED-UHFFFAOYSA-N	155.201	0.195	0	40	ACAB	
C1C[C@@H]2NCCN[C@H]2C1	39095706	HIWGVEJBTWMJEP-BQBZGAKWSA-N	126.203	0.100	0	40	ACAB	
CS[C@H](C)CO	39377170	GXCIVMULHWHONI-SCSAIBSYSA-N	106.190	0.730	0	40	ACAB	
CC(C)(C)n1nccc(N)c1=O	40566623	WIQJOJQLTBOLGT-UHFFFAOYSA-N	167.212	0.581	0	40	ACAB	
NCC[C@@H](O)COCc1ccccc1	69906795	XOUYBRFTHNBTDV-LLVKDONJSA-N	195.262	0.913	0	40	ACAB	
NC(=O)[C@@H]1CCCn2ccnc21	75772335	VSXNZKCCQSDVAD-LURJTMIESA-N	165.196	0.246	0	40	ACAB	in-vitro
O[C@@H]1CC[C@@H](F)C1	76570106	PYHNSBDAZSAIRU-RFZPGFLSSA-N	104.124	0.869	0	40	ACAB	
CC(C)N(C)C1CCN(CCN)CC1	79419004	RSFGKKNVQCGLPS-UHFFFAOYSA-N	199.342	0.750	0	40	ACAB	
Nc1nnc([C@H]2CCCN2)o1	82522489	INDUAQSDCUZBAA-SCSAIBSYSA-N	154.173	0.076	0	40	ACAB	
C[C@@H]1C[C@H](CO)CCO1	84348450	GHJBUFCOONHXFD-RNFRBKRXSA-N	130.187	0.794	0	40	ACAB	in-vitro
Nc1cncc(N2CCOCC2)c1	84445424	TVGCAYIDIYNKBW-UHFFFAOYSA-N	179.223	0.500	0	40	ACAB	
C[C@H]1CCNCC[S@@]1=O	85343993	QANGRKHESHOTPV-IMTBSYHQSA-N	147.243	0.117	0	40	ACAB	in-vitro
CS(=O)(=O)[C@H](CO)C1CCCC1	96526863	OFXJPIWLGRPNPF-MRVPVSSYSA-N	192.280	0.582	0	40	ACAB	
C[C@@H]1CNC[C@@H](N(C)C)C1	107259518	NDDKCFKQFCZNEO-YUMQZZPRSA-N	142.246	0.546	0	40	ACAB	
CN(C)c1n[nH]c2ncc(N)cc12	116349443	AGSSBTBQOPKZKZ-UHFFFAOYSA-N	177.211	0.606	0	40	ACAB	
Clc1cnc(C2CNC2)nc1	116975819	KAJGDULBWPIYJX-UHFFFAOYSA-N	169.615	0.817	0	40	ACAB	
CC(C)n1cc(C(=O)O)c(C(=O)O)n1	216759363	HNYGSSHLXMXAAU-UHFFFAOYSA-N	198.178	0.860	0	40	ACAB	
COC(=O)CCn1cnc(Cl)n1	252478764	AUUKETWEBRDWQV-UHFFFAOYSA-N	189.602	0.495	0	40	ACAB	
CC(C)C(=O)N[C@H]1C[C@H]2CC[C@H]1N2	503826833	IHMXXOFLWPUXSN-HLTSFMKQSA-N	182.267	0.652	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2C[C@H]2C[C@H]1C(=O)O	575441062	RXZSSYSIFDFUFX-RULNZFCNSA-N	198.218	0.906	0	40	ACAB	
COC(=O)[C@]12CC[C@@](N)(CC1)C2	2332241350	SLVBGSLDDDRHKZ-KYZUINATSA-N	169.224	0.821	0	40	ACAB	
NC1CCC(CC(=O)O)CC1	1716235	XVDSFSRMHSDHGJ-UHFFFAOYSA-N	157.213	0.979	0	40	ACAB	
COC(=O)C[C@H]1C=CS(=O)(=O)C1	4159593	IDNOEDBHBJKXPV-ZCFIWIBFSA-N	190.220	0.108	0	40	ACAB	
Cn1c(N)nc2cccnc21	5161522	VSXIONDMVNNUMA-UHFFFAOYSA-N	148.169	0.551	0	40	ACAB	in-vitro
O=C1C[C@H](CO)CN1C[C@@H]1CCCO1	11893210	QDCMBSYHXDLHAF-IUCAKERBSA-N	199.250	0.006	0	40	ACAB	
CCn1nc(N)cc1C(=O)O	12397730	RMZXCPOUDMOQNW-UHFFFAOYSA-N	155.157	0.183	0	40	ACAB	
Nc1nc(NC2CCCC2)cc(=O)[nH]1	17316566	XQYIBHPUKPFWDA-UHFFFAOYSA-N	194.238	0.707	0	40	ACAB	
C[C@@H]1CCCN(C(=O)[C@@H]2CCCN2)C1	19410920	FLYQHRPNOYJELE-ZJUUUORDSA-N	196.294	0.997	0	40	ACAB	
CC(C)CNC(=O)NCC(=O)O	19978099	PEDXSTXJEAVZTK-UHFFFAOYSA-N	174.200	0.026	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@@H]2C[C@@H]21	21064894	JGYRIFWRPBYDKB-HSUXUTPPSA-N	141.170	0.069	0	40	ACAB	
C[C@@H]1CC[C@@H](CC(=O)O)N1	21986757	KIZLMSXUEMECGH-RITPCOANSA-N	143.186	0.602	0	40	ACAB	
C1CNC[C@H]2CCO[C@H]2C1	24513795	JOHMKRKCPSIXHW-SFYZADRCSA-N	141.214	0.775	0	40	ACAB	
CCc1nn(C)cc1C=O	26545553	DBEPQQVNUCSVCF-UHFFFAOYSA-N	138.170	0.795	0	40	ACAB	in-vitro
Nc1ccc2[nH]c(N)nc2c1	26898619	IFNLHIRHJNDMBM-UHFFFAOYSA-N	148.169	0.727	0	40	ACAB	
CCN1C[C@@H]2CC[C@H](C1)C2=O	32629107	PIYLLTYRKCCGAE-OCAPTIKFSA-N	153.225	0.917	0	40	ACAB	
CC[C@@H]1CNC(=O)O1	34129499	ZSIFASRPEVGACI-SCSAIBSYSA-N	115.132	0.505	0	40	ACAB	
CC(C)C1(C(=O)O)COC1	34211661	XEZZNVDAVOQZKD-UHFFFAOYSA-N	144.170	0.744	0	40	ACAB	
O=S1(=O)N=C(O)c2ccsc21	34238105	UDQRIYPVPXJQCQ-UHFFFAOYSA-N	189.217	0.755	0	40	ACAB	
O=C(O)C(=O)c1ccc2c(c1)OCO2	34305424	VIIPQXJHKXQJKY-UHFFFAOYSA-N	194.142	0.683	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1CCC(=O)NC1	34548646	GWORLJZWUFKLLH-LURJTMIESA-N	171.196	0.076	0	40	ACAB	in-vitro
O=C1CNC2(CCCCC2)N1	35015952	FLZYHGIIDJMSJQ-UHFFFAOYSA-N	154.213	0.366	0	40	ACAB	
O[C@H]1COC[C@H]1Nc1ccccc1F	37880164	CVNOFSHQUSGUCO-ZJUUUORDSA-N	197.209	0.997	0	40	ACAB	
FC(F)(F)CCN1CCNCC1	39114324	PYSUBPCPJRBSGH-UHFFFAOYSA-N	182.189	0.844	0	40	ACAB	
O=P(O)(O)Cc1ccccn1	39275106	WVWCWWLEFNGDBC-UHFFFAOYSA-N	173.108	0.759	0	40	ACAB	in-vitro
CO/C=C(\C)C(=O)OC	44712486	XEQYPQHAQCSASZ-SNAWJCMRSA-N	130.143	0.710	0	40	ACAB	
CCC(CC)[C@@H](O)C(=O)OC	50975096	PAGWGTUDCQDVQD-SSDOTTSWSA-N	160.213	0.957	0	40	ACAB	
CCC1(O)CC1	54346405	XZUJSRYCYMMXFZ-UHFFFAOYSA-N	86.134	0.921	0	40	ACAB	
NC[C@@H](c1ccccc1)c1nc[nH]n1	61609613	ZXISAWXDZAGXHF-VIFPVBQESA-N	188.234	0.895	0	40	ACAB	in-vitro
CC(C)(C)N[C@H]1CCNC1	75528943	JCTWRKDNKHCDSI-ZETCQYMHSA-N	142.246	0.736	0	40	ACAB	
CC[C@H]1CN(CC)CCN1	82925145	UZOVIHCILYKHPQ-QMMMGPOBSA-N	142.246	0.690	0	40	ACAB	
CCc1cc(C(=O)O)cn(C)c1=O	95883541	ZGECEPWDLKQSCH-UHFFFAOYSA-N	181.191	0.646	0	40	ACAB	in-vitro
NN1CCC(F)CC1	95935612	JJLSOJXMRXGVOD-UHFFFAOYSA-N	118.155	0.294	0	40	ACAB	
CCCN1CC[C@]2(CCCNC2)C1=O	96157219	XSVBZMBYVDNPJQ-NSHDSACASA-N	196.294	0.999	0	40	ACAB	
C=CS(=O)(=O)c1cnn(C)c1C	96524233	XUKNXZPXRZTBHH-UHFFFAOYSA-N	186.236	0.646	0	40	ACAB	
NC1=NNC(=O)[C@@H]1c1ccccc1	100484125	XXNNDXMUSRJAAB-SSDOTTSWSA-N	175.191	0.172	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	103698105	QSRVENCBHBYUQC-RULNZFCNSA-N	170.208	0.566	0	40	ACAB	
O=C(O)c1ccn(-c2cccnc2)n1	117210178	JSTDFOPANOQMSP-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	
C[C@@H]1N[C@H](C)C[C@@H]1O	118790447	UDVPDDAIPDEMDZ-SRQIZXRXSA-N	115.176	0.118	0	40	ACAB	
CC(=O)[C@@H]1C(=O)N[C@H](CC(C)C)C1=O	196369642	UTUYNFPDCDQSSH-SFYZADRCSA-N	197.234	0.305	0	40	ACAB	
O=C1N[C@H](c2ccccc2)C[C@H]1CO	218687478	SFYCKSQZOPPITL-UWVGGRQHSA-N	191.230	0.856	0	40	ACAB	
CC1=C[C@H]2NC(C(=O)O)=C[C@@H]2O1	228960840	GDOYPTVVDMQIOD-VDTYLAMSSA-N	167.164	0.229	0	40	ACAB	
CNCC(F)(F)CN(C)C	238323525	IYODKVDZQYJPQZ-UHFFFAOYSA-N	152.188	0.403	0	40	ACAB	
N[C@@H]1C[C@@H]1[C@H]1CCCO1	252505848	NXTPBKOURBYXFN-RRKCRQDMSA-N	127.187	0.513	0	40	ACAB	
CC(C)(C)n1nnc(N)c1C(=O)O	256050702	GENGYFSEUKJPSH-UHFFFAOYSA-N	184.199	0.314	0	40	ACAB	
CN(c1ncccn1)[C@H]1CC[C@H]1O	585298675	YYXHNOHXVGLRTF-JGVFFNPUSA-N	179.223	0.436	0	40	ACAB	
CN1C[C@@H](CO)OCC1(C)C	1953212373	JPFLSKKZQIKCMN-ZETCQYMHSA-N	159.229	0.088	0	40	ACAB	
CC(=O)Nc1cnccn1	330927	UIXUTANILAAITF-UHFFFAOYSA-N	137.142	0.435	0	40	ACAB	
COC(=O)/C=C/c1cccc[n+]1[O-]	1583623	RWNPRDFTXQZNRE-AATRIKPKSA-N	179.175	0.506	0	40	ACAB	
NCCCN1C(=O)CSC1=O	2554126	IVMXLHAJLFCYSI-UHFFFAOYSA-N	174.225	0.031	0	40	ACAB	
NC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CN	5134539	RPYFJVIASOJLJS-SPJNRGJMSA-N	154.257	0.566	0	40	ACAB	in-vitro
C/C=C(\OC)C(=O)O	5240167	NVPNCVRJVRLJMU-ARJAWSKDSA-N	116.116	0.621	0	40	ACAB	
CC(C)C(=O)O[C@H](C)C(=O)O	5715381	VFHIIEFQKIECDY-RXMQYKEDSA-N	160.169	0.659	0	40	ACAB	
NN1N=C(c2ccccc2)CC1=O	5736085	HJGGEUVSIPIVEX-UHFFFAOYSA-N	175.191	0.497	0	40	ACAB	
COC1=CC(=O)O[C@@]1(O)C(C)C	5761484	XMLBVCBGTUQJHY-QMMMGPOBSA-N	172.180	0.418	0	40	ACAB	biogenic,in-vitro
CC1(C)CN=CN1	5762378	OVABIFHEPZPSCK-UHFFFAOYSA-N	98.149	0.397	0	40	ACAB	
O=C(O)c1cc(O)c(F)c(O)c1	13542617	IQKUTUDIIBDICB-UHFFFAOYSA-N	172.111	0.935	0	40	ACAB	
CC[C@H](C)[C@@H](N)C(=O)N(C)C	19518787	BBURRWZXFUJMSZ-NKWVEPMBSA-N	158.245	0.448	0	40	ACAB	
O=C([C@H]1CCNC1)N1CCCCCC1	19686030	XEVGIIMQJIQTCT-JTQLQIEISA-N	196.294	0.999	0	40	ACAB	
C1CC(CN2CCNCC2)C1	20160228	LYIJMNZARQYLPL-UHFFFAOYSA-N	154.257	0.692	0	40	ACAB	in-vitro
c1ncc2c(n1)CCNCC2	20446457	GSBPAKVXTRJZPG-UHFFFAOYSA-N	149.197	0.165	0	40	ACAB	in-vitro
Cc1ccc(=O)n(C)n1	26441229	WMCIAMZXTMRTEN-UHFFFAOYSA-N	124.143	0.089	0	40	ACAB	
[O-][n+]1ccc2[nH]cnc2c1	29223460	ORKMKUFDROWXRF-UHFFFAOYSA-N	135.126	0.196	0	40	ACAB	
NC[C@H]1CC2CC1[C@@H](CN)C2	34027342	OTKFKCIRTBTDKK-OMRMXDSLSA-N	154.257	0.566	0	40	ACAB	
COC(=O)c1cnc(N)c(N)c1	34027378	KZFTZZIOEVUOOT-UHFFFAOYSA-N	167.168	0.033	0	40	ACAB	in-vitro
CCC[C@H](N)CN1CCOCC1	36873492	VIWPDSUECYICDB-VIFPVBQESA-N	172.272	0.446	0	40	ACAB	
NC[C@]1(O)CCc2ccccc2C1	37460404	LUNDWBGKMFHRAO-NSHDSACASA-N	177.247	0.865	0	40	ACAB	
CC1(C)CC(=O)CC(=O)O1	38282043	UMZODYOZUBWCCB-UHFFFAOYSA-N	142.154	0.671	0	40	ACAB	
C1CNCCN(C2CC2)C1	39947652	KZZRCKSXKSHUSD-UHFFFAOYSA-N	140.230	0.444	0	40	ACAB	in-vitro
CC(C)OC(=O)Cn1ccnc1	43446963	JRSASDCPDKHIFR-UHFFFAOYSA-N	168.196	0.835	0	40	ACAB	
NCc1nc(-c2ccccn2)n[nH]1	61843824	ADERNRNIBQILBJ-UHFFFAOYSA-N	175.195	0.325	0	40	ACAB	
C[C@H]1CCNCCN1C	62566227	GIMAROBSJRYMIO-ZETCQYMHSA-N	128.219	0.300	0	40	ACAB	
CC(C)n1nc(N)cc1CO	72209461	SZQPZNQNBARPRJ-UHFFFAOYSA-N	155.201	0.539	0	40	ACAB	in-vitro
CCn1cc([C@H](C)OCCN)cn1	72219924	ZHXIGQGTCCGSFG-QMMMGPOBSA-N	183.255	0.939	0	40	ACAB	
c1cc2c(cn1)NCCN2	72284428	BCLNCKWTUZQTHS-UHFFFAOYSA-N	135.170	0.919	0	40	ACAB	in-vitro
COC(=O)CC(=O)c1cnn(C)c1	75085995	YBDMZHSJXJUCIQ-UHFFFAOYSA-N	182.179	0.166	0	40	ACAB	in-vitro
Oc1nc([C@@H]2CCCNC2)no1	82563997	MSTMCTGXDOPWCO-RXMQYKEDSA-N	169.184	0.242	0	40	ACAB	
CC(C)(C)N1CCC(=O)CC1=O	83119834	AULPPKYDOKRGAY-UHFFFAOYSA-N	169.224	0.976	0	40	ACAB	
Nc1nccnc1F	91252205	DNJZLUMLBIJZEO-UHFFFAOYSA-N	113.095	0.198	0	40	ACAB	in-vitro
CC(C)(C)C(=O)C[C@](C)(O)C(=O)O	94993244	JCMDTGYHTOFGOR-VIFPVBQESA-N	188.223	0.827	0	40	ACAB	
CC(=O)OC[C@]1(C(=O)O)CC1(F)F	96515869	VYDJSGUQLOZXCO-LURJTMIESA-N	194.133	0.660	0	40	ACAB	
O=C(O)c1nccc(N2CCCC2)n1	108269090	LNIQNSISOMOVDD-UHFFFAOYSA-N	193.206	0.775	0	40	ACAB	
OCC[C@@H](n1ccnn1)C(F)(F)F	225806064	UFFBDQWIMGIDSV-RXMQYKEDSA-N	195.144	0.764	0	40	ACAB	
CCNC[C@H]1C[C@@H]1C(=O)OCC	685937180	LLACIVUBYMFWLU-SFYZADRCSA-N	171.240	0.795	0	40	ACAB	
C=COCCOC	1577176	GXZPMXGRNUXGHN-UHFFFAOYSA-N	102.133	0.793	0	40	ACAB	in-vitro
COc1cccc(CC(N)=O)c1OC	1731089	GWVFRLKPEBWSFS-UHFFFAOYSA-N	195.218	0.732	0	40	ACAB	
CSCCC[C@@H](N)C(=O)O	2585940	SFSJZXMDTNDWIX-RXMQYKEDSA-N	163.242	0.542	0	40	ACAB	endogenous,in-man
NC(=O)Nc1ccc2c(c1)OCCO2	3886385	KMJYTNSDHAFJCK-UHFFFAOYSA-N	194.190	0.948	0	40	ACAB	in-vitro
COc1ccc(C)cc1NCC(N)=O	9338612	DPXSBJFJGZFWFF-UHFFFAOYSA-N	194.234	0.901	0	40	ACAB	
COc1nccc2c1CC(=O)N2	14985696	IKSGJTZFSSJDNP-UHFFFAOYSA-N	164.164	0.585	0	40	ACAB	
C[C@H]1C[C@H](C(=O)O)N(C)C(=S)N1	19737105	CDAJZCNTWUHNTF-CRCLSJGQSA-N	188.252	0.038	0	40	ACAB	
Cn1c(=S)[nH]cc(C(=O)O)c1=O	20156247	IIWBZOJOGBLJAE-UHFFFAOYSA-N	186.192	0.141	0	40	ACAB	
Cc1nn(CCO)c(C)c1CC(=O)O	21967000	WUNOHFQJUHIXDM-UHFFFAOYSA-N	198.222	0.119	0	40	ACAB	
NC[C@@H](O)COc1ccc(F)cc1	22176646	LKRGICBCCHGVLQ-MRVPVSSYSA-N	185.198	0.524	0	40	ACAB	in-vitro
CC(=O)c1sc(=O)[nH]c1C	26439472	UHFCISPGLMHKSN-UHFFFAOYSA-N	157.194	0.947	0	40	ACAB	
CN1CCC(O)(/C=C\C(C)(C)O)CC1	31949854	MDEMKWKVCVYHON-PLNGDYQASA-N	199.294	0.770	0	40	ACAB	
OCC1CCN([C@H]2CCNC2)CC1	31996687	RZZALIUJBFYMDQ-JTQLQIEISA-N	184.283	0.053	0	40	ACAB	
O=Cc1cc(CO)co1	33831818	GYQBROOJXNICMZ-UHFFFAOYSA-N	126.111	0.584	0	40	ACAB	biogenic,in-vitro
C[C@@H](N)[C@H](O)Cc1ccccc1	34467469	IQLWJEQETTYONH-PSASIEDQSA-N	165.236	0.937	0	40	ACAB	in-vitro
CCN[C@H](CC)C(=O)O	34627048	PRXQQZUWYABUCX-RXMQYKEDSA-N	131.175	0.459	0	40	ACAB	
CCc1nnc(CO)o1	36757550	IBEDFUMZEPUSBF-UHFFFAOYSA-N	128.131	0.124	0	40	ACAB	
COC(=O)CCCN1CCCC1=O	37287040	ATRRQQINZGKHMX-UHFFFAOYSA-N	185.223	0.562	0	40	ACAB	in-vitro
COC(=O)[C@H](N)c1cccc(O)c1	37459790	DWPGVIHUPCKHJI-MRVPVSSYSA-N	181.191	0.565	0	40	ACAB	biogenic,in-vitro
CCN(CCN1CCNCC1)C1CC1	37482561	PWMWGYQOYSODBC-UHFFFAOYSA-N	197.326	0.376	0	40	ACAB	
CC[C@@H](N)CN1CCCC1	38801431	JGFPTUFHGRZOJJ-MRVPVSSYSA-N	142.246	0.820	0	40	ACAB	in-vitro
Cc1ncccc1NN	39051211	CVNGHQZIUFEBJY-UHFFFAOYSA-N	123.159	0.676	0	40	ACAB	in-vitro
Cc1nc2c([nH]1)NON2	40174029	FFERVVPESRSQRT-UHFFFAOYSA-N	126.119	0.402	0	40	ACAB	
CC[C@@H](C)[C@@H](NC)C(N)=O	41042059	CAAAQGIZHMERNZ-PHDIDXHHSA-N	144.218	0.106	0	40	ACAB	
CO[C@@H](C)[C@H](C)N	41053948	ZAZPNEAXPOUSEQ-WHFBIAKZSA-N	103.165	0.369	0	40	ACAB	in-vitro
CNC(=O)COc1ccccc1OC	48324943	UCGWPTXYJFQCMP-UHFFFAOYSA-N	195.218	0.820	0	40	ACAB	
COC(=O)[C@@H](CN)C1CCOCC1	58038103	PPSCZQNAABSBIB-QMMMGPOBSA-N	187.239	0.161	0	40	ACAB	in-vitro
Cc1cc(N2CC[C@H](O)C2)nc(C)n1	61707624	LSEGZZIRUXLZRG-VIFPVBQESA-N	193.250	0.664	0	40	ACAB	
CC1(c2cc(O)[nH]n2)CCNCC1	72187508	WOWXSMVDJMQJHQ-UHFFFAOYSA-N	181.239	0.756	0	40	ACAB	
CNCc1ccn(CC(F)F)n1	72209725	BPXNUNWKTBXNEG-UHFFFAOYSA-N	175.182	0.868	0	40	ACAB	
CN1CCCC[C@@H]1COCCN	79390738	OZNXZZKMNSCXEG-SECBINFHSA-N	172.272	0.446	0	40	ACAB	
CNCc1ccc(Cl)nn1	79438420	CJELPEWENZDCAJ-UHFFFAOYSA-N	157.604	0.849	0	40	ACAB	
CC(=O)[C@@H]1CCNC(=O)C1	82103084	UTCHFKZCDUFRSE-ZCFIWIBFSA-N	141.170	0.102	0	40	ACAB	
C1CN[C@@H]2CCO[C@@H]2C1	83267372	GZJVTAUEKSQLNO-RNFRBKRXSA-N	127.187	0.527	0	40	ACAB	
Cn1nccc1-c1ccc(N)nn1	84026775	FHBPJNFZKRRFIV-UHFFFAOYSA-N	175.195	0.459	0	40	ACAB	
CC(C)C(=O)CC1OCCO1	85652301	IANODHRSUFVSEX-UHFFFAOYSA-N	158.197	0.975	0	40	ACAB	
C=CS(=O)(=O)c1cn(C)nc1C	96524234	GWNNFTGZFQCMSV-UHFFFAOYSA-N	186.236	0.646	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]12)C31CC1	100186174	HJXSRFATLWUXRN-RULNZFCNSA-N	189.214	0.471	0	40	ACAB	
C[C@H]1CN(C)[C@H](C)C[C@@]1(O)CCN	100424423	DAWYGKVEFAQSQF-AEJSXWLSSA-N	186.299	0.426	0	40	ACAB	
O[C@@H]1CCN(CC[C@@H]2CCCNC2)C1	100464930	ITCKZTXYVNOKOQ-WDEREUQCSA-N	198.310	0.443	0	40	ACAB	in-vitro
OC1C[C@H]2CC[C@H](C1)O2	101044507	CSGTZGMKSPXFEQ-RNFRBKRXSA-N	128.171	0.689	0	40	ACAB	
N[C@@H]1CCC[C@@H]1n1ccnn1	108282302	YTXGRSGTVRSYSQ-RQJHMYQMSA-N	152.201	0.330	0	40	ACAB	
OC[C@@H]1C[C@@H]2CC[C@@H]1O2	113059545	VCNMKDHFISMVQL-ACZMJKKPSA-N	128.171	0.546	0	40	ACAB	
CO[C@H]1CC[C@H]1CN	146348527	WPSNXSHPRYDAHQ-WDSKDSINSA-N	115.176	0.370	0	40	ACAB	
CN(C)C[C@@H]1CC[C@H](CN)C1	211409976	PCYPQONGQXKVDI-DTWKUNHWSA-N	156.273	0.923	0	40	ACAB	
FCCC1CNC1	211588786	FBAQRSUHAGEODS-UHFFFAOYSA-N	103.140	0.565	0	40	ACAB	
CN(C)C[C@]12CNC[C@@H]1C2	212032468	PSMWJTKRIHUPJA-YUMQZZPRSA-N	140.230	0.158	0	40	ACAB	
N[C@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)O	212958862	GTRUFTQABLIOLT-GBNDHIKLSA-N	155.197	0.444	0	40	ACAB	
Cc1cnn([C@H]2COC[C@@H]2O)c1	306206041	ZQMIALXBGSALGX-YUMQZZPRSA-N	168.196	0.124	0	40	ACAB	
O[C@H]1CC[C@H]1NCC1CC1	575537332	GZDYWHBGPAOHQG-SFYZADRCSA-N	141.214	0.509	0	40	ACAB	
CN(C(=O)C1CC1)[C@@H]1CCC[C@@H]1O	708599192	CBTCOGMIDIRXPX-BDAKNGLRSA-N	183.251	0.768	0	40	ACAB	
C[C@@H](O)CNc1cnccn1	406081	YZIKOHNWTJXHCB-ZCFIWIBFSA-N	153.185	0.269	0	40	ACAB	
Cc1n[nH]c(=O)n1Nc1ccccc1	1645404	UKYSDDJUIYHEHO-UHFFFAOYSA-N	190.206	0.755	0	40	ACAB	
CC1(C)C[C@@H](O)C[C@H](O)C1	1662505	LDJFUTSVFHJIAC-BQBZGAKWSA-N	144.214	0.918	0	40	ACAB	
CC(C)CNC(=O)/C=C/C(=O)O	1685966	XJSSNSHFQBQNBR-ONEGZZNKSA-N	171.196	0.399	0	40	ACAB	
C1=NNc2nonc2N=C1	3204866	VFYMBJYQAPOWNL-UHFFFAOYSA-N	137.102	0.183	0	40	ACAB	
Nc1nnc(CCC(=O)O)s1	4384392	RTWZBJXCDVCSSL-UHFFFAOYSA-N	173.197	0.138	0	40	ACAB	
C[C@H]1CC(=O)O[C@@H]1C	4758561	PXIPZIPSDBXFQR-CRCLSJGQSA-N	114.144	0.958	0	40	ACAB	
CC[C@H](O)[C@@H](C)N	13356340	JPGZDACJIPHKML-UHNVWZDZSA-N	103.165	0.105	0	40	ACAB	
CCOC(=O)COc1ccc(O)nn1	16847356	DBXBIRDEWZUVDV-UHFFFAOYSA-N	198.178	0.124	0	40	ACAB	
Cc1cc2[nH]c3c(c(=O)n2n1)CCC3	17042731	ACTDFYKUUXOWGY-UHFFFAOYSA-N	189.218	0.820	0	40	ACAB	
Nc1ccccc1N1CCNC1=O	20213175	VOHCFTKQSBOKET-UHFFFAOYSA-N	177.207	0.798	0	40	ACAB	
CN(CCO)C1(CN)CCCCC1	20226839	MFBVHAOMZUQOQK-UHFFFAOYSA-N	186.299	0.572	0	40	ACAB	in-vitro
CC1(C)C[C@@]2(CCO1)CNCCN2	22455933	SRORHJOLXOKEPW-JTQLQIEISA-N	184.283	0.507	0	40	ACAB	biogenic
NC[C@@H]1CC[C@@H]2CCCCN12	24056389	CCGILMSMCXTSOS-IUCAKERBSA-N	154.257	0.962	0	40	ACAB	
Cc1nn2c(=O)c(C)nnc2s1	27299324	JESBGYLETMAAKJ-UHFFFAOYSA-N	182.208	0.163	0	40	ACAB	
COc1cc[n+]([O-])c(C)c1C	36056291	JSQFDZRGFDNEHX-UHFFFAOYSA-N	153.181	0.945	0	40	ACAB	
CCNC(=O)NC1CCNCC1	36949273	ZWNYGGDMCSIJNS-UHFFFAOYSA-N	171.244	0.058	0	40	ACAB	
NC(=O)c1ccc2[nH]nnc2c1	36962996	YVNXBDIBOMELMY-UHFFFAOYSA-N	162.152	0.057	0	40	ACAB	
COc1cnc(Cl)c(N)n1	38276375	NXASRWBWVZXWCY-UHFFFAOYSA-N	159.576	0.721	0	40	ACAB	
CN(C(=N)N)c1ccc(C(=O)O)cc1	38434783	YDEKANAIYSCHCW-UHFFFAOYSA-N	193.206	0.714	0	40	ACAB	
Cc1nc2c(Cl)nc(N)nc2[nH]1	38841758	XSQWTUFYGIMUNS-UHFFFAOYSA-N	183.602	0.897	0	40	ACAB	
CN(C(=S)NN)c1ccccc1	39329184	HREHCYXOFYPKOP-UHFFFAOYSA-N	181.264	0.871	0	40	ACAB	
CC(C)(C)[C@]12CNC[C@@H]1N(C(=O)O)C2	40442996	HXNWJZRXSLTGFK-XVKPBYJWSA-N	198.266	0.984	0	40	ACAB	
O=C(O)Cc1nnc2ccccn12	58272012	RJFSFXQTLDRWQT-UHFFFAOYSA-N	177.163	0.356	0	40	ACAB	
O[C@@H]1CCOC2(CCOCC2)C1	69852914	YTNUVLZINIDTRR-MRVPVSSYSA-N	172.224	0.707	0	40	ACAB	in-vitro
Nc1cn[nH]c(=O)c1Br	72207042	IEZAPLZRJOUNFM-UHFFFAOYSA-N	190.000	0.115	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C(=O)NC[C@@H]1C(C)C	75172938	HHZXWJIRZPILAN-RQJHMYQMSA-N	185.223	0.178	0	40	ACAB	
O=C(C1CC1)[C@@H]1CCCN1	76573863	YWZXDXAPXCGVQK-ZETCQYMHSA-N	139.198	0.718	0	40	ACAB	
Cc1cc([C@@H](C)N)ncn1	82410771	JGCPUWGWTIOKGM-ZCFIWIBFSA-N	137.186	0.805	0	40	ACAB	
COc1cccc(O[C@H]2CCNC2)n1	82459056	LWOJGCYQJOBVPO-QMMMGPOBSA-N	194.234	0.831	0	40	ACAB	
CCCOc1nn(C)cc1N	95836668	XXKJMJRHMTYPLR-UHFFFAOYSA-N	155.201	0.791	0	40	ACAB	
OCC1([C@@H](O)C2CC2)CCC1	96527274	ATUGITIPZQEXOU-QMMMGPOBSA-N	156.225	0.920	0	40	ACAB	
O=C1O[C@H]2C[C@H]1[C@H](C(=O)O)C2	100499733	YWHQIVJPIBHBSV-WDCZJNDASA-N	156.137	0.023	0	40	ACAB	
NCc1ncn(-c2ccccc2)n1	107124794	OJONNJZNZZAYOQ-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	
C[C@H]1NCCC[C@H]1N(C)C	107259627	FRKBRPAKOHHAKF-HTQZYQBOSA-N	142.246	0.689	0	40	ACAB	
N=C(N)CC(=O)NC1CCCCC1	143778566	HBMAQVXBFTVZKS-UHFFFAOYSA-N	183.255	0.761	0	40	ACAB	
Cc1ccc2nnn(C)c2c1N	218256282	ONFSFFMBCKMUFB-UHFFFAOYSA-N	162.196	0.859	0	40	ACAB	
COc1cncc(C2CNC2)c1	238375310	DGGAOFOMNIAKAY-UHFFFAOYSA-N	164.208	0.777	0	40	ACAB	
O=C1CO[C@H]1C(F)(F)F	242718343	XKEYPDQAHCFBHF-GSVOUGTGSA-N	140.060	0.517	0	40	ACAB	
C[C@@H]1C[C@](C)(N)C[C@H]1O	252516081	PZQMNVJWQFMTEI-QYNIQEEDSA-N	129.203	0.495	0	40	ACAB	
C1CC1CN1CCC2(CNC2)C1	306135857	PDBPXAFDPHCUGL-UHFFFAOYSA-N	166.268	0.692	0	40	ACAB	
O=C1CC2(CN1)CSC2	306145750	PBICQNLSDASZGQ-UHFFFAOYSA-N	143.211	0.240	0	40	ACAB	
NC1[C@H]2CC(F)(F)C[C@H]12	307267667	DWARKUKQBSIXRI-IMJSIDKUSA-N	133.141	0.989	0	40	ACAB	
O=C1NCC[C@@H]1Oc1ccc(F)cn1	585655058	XWKNQXRDMMXQAQ-ZETCQYMHSA-N	196.181	0.488	0	40	ACAB	
C/C=C/[C@H](O)C(=O)OCC	1729699	OOKBAXPMOCTNAM-QVQDZQDPSA-N	144.170	0.487	0	40	ACAB	
Cn1ncc(Cl)c1C=O	2565634	JGARVIIOTXNVGP-UHFFFAOYSA-N	144.561	0.886	0	40	ACAB	in-vitro
C[C@H](NC=O)c1ccccn1	6732149	WDQHLUIFRDFEMM-ZETCQYMHSA-N	150.181	0.889	0	40	ACAB	
Cc1onnc1C(=O)O	16124623	PFUSBSVMWUIMFR-UHFFFAOYSA-N	128.087	0.076	0	40	ACAB	
OCc1cc([C@H]2CCCNC2)n[nH]1	19686214	PGMIOJQYCAZRBT-ZETCQYMHSA-N	181.239	0.369	0	40	ACAB	
O=c1cnc2ccncc2[nH]1	20272887	DPUUMESTNLIFDE-UHFFFAOYSA-N	147.137	0.318	0	40	ACAB	
CN(C)Cn1ccnc1	22000980	VANQIHUBDZAOOM-UHFFFAOYSA-N	125.175	0.402	0	40	ACAB	
CC(C)N1CC[C@]2(CCCNC2)C1=O	23508807	PLEIPYGKMVZPFM-NSHDSACASA-N	196.294	0.997	0	40	ACAB	
C[C@H]1CCCC[C@@]1(N)CN	35676975	CFCWMFSNNMJUNE-JGVFFNPUSA-N	142.246	0.853	0	40	ACAB	in-vitro
NC[C@@H](N)c1ccc(F)c(F)c1	35677062	CBUFUQQEXCJRAX-MRVPVSSYSA-N	172.178	0.923	0	40	ACAB	
Cc1cc(C)n2c(CCN)nnc2n1	36827773	MNNPMDGGELPMCC-UHFFFAOYSA-N	191.238	0.242	0	40	ACAB	
CN(C)CCNCC1CCC1	37180682	RPLMTBQQLYECMU-UHFFFAOYSA-N	156.273	0.938	0	40	ACAB	
CS(=O)(=O)c1cccc(F)c1N	37418979	VWKLVECIQHBNKS-UHFFFAOYSA-N	189.211	0.811	0	40	ACAB	in-vitro
C[C@](N)(CO)c1cccc(F)c1	38124624	QABGRCHYXISISH-VIFPVBQESA-N	169.199	0.992	0	40	ACAB	
Nc1nccc([C@@H]2CCCN2)n1	43673838	JFWCVNMHIGHJRV-LURJTMIESA-N	164.212	0.483	0	40	ACAB	in-vitro
O=C(O)CNCc1cncs1	54770454	SGPDTHLRKTTYLH-UHFFFAOYSA-N	172.209	0.317	0	40	ACAB	
CNN1C(=O)c2ccccc2C1=O	62718782	PBYQDPFPFVEFSA-UHFFFAOYSA-N	176.175	0.417	0	40	ACAB	in-vitro
CNC(=N)c1cccnc1	62994477	QPIHZVADOIPPHE-UHFFFAOYSA-N	135.170	0.626	0	40	ACAB	
O=c1[nH]nc(-c2ccco2)[nH]1	64875247	LRCZPSVUFBLHLI-UHFFFAOYSA-N	151.125	0.358	0	40	ACAB	
COc1cc(Cl)ncc1C(N)=O	66324201	NUSQHCKRZHXZCI-UHFFFAOYSA-N	186.598	0.843	0	40	ACAB	in-vitro
O=S1(=O)CCN[C@@H]2CCCC[C@H]21	68590027	JJYGRMQMWFERJD-HTQZYQBOSA-N	189.280	0.316	0	40	ACAB	in-vitro
NOC1CC1	72338695	XWQOMZOQTMWNND-UHFFFAOYSA-N	73.095	0.039	0	40	ACAB	
Nc1nc([C@@H]2CCNC2)cs1	74331004	AZHGZDQCHFHOBI-RXMQYKEDSA-N	169.253	0.802	0	40	ACAB	
CC(C)C[C@@H]1CNC[C@H]1O	76576073	LVMLUILSLURKRC-HTQZYQBOSA-N	143.230	0.613	0	40	ACAB	
CCO[P@](=O)(O)CCCN	78210800	AWMKFGUCJMGOTF-UHFFFAOYSA-N	167.145	0.557	0	40	ACAB	in-vitro
NCc1cn(C2CC2)cn1	82522286	KCVLGJLDWNJODN-UHFFFAOYSA-N	137.186	0.677	0	40	ACAB	
CC(C)n1ncnc1CN	83977212	GAYVDXSUZFIMFL-UHFFFAOYSA-N	140.190	0.318	0	40	ACAB	in-vitro
O=C1NCCOc2ccc(F)cc21	95348347	YXOJHOVPKUPGIZ-UHFFFAOYSA-N	181.166	0.948	0	40	ACAB	in-vitro
O=C1CC[C@@H]2[C@@H](CN[C@H]2C(=O)O)C1	95742904	NVBLNEVPNNXQKL-LPBLVHEISA-N	183.207	0.028	0	40	ACAB	
NC1=N[C@H]2CCCC[C@H]2N1	95829624	HOUTVHLOCNCWPM-OLQVQODUSA-N	139.202	0.216	0	40	ACAB	in-vitro
CC1=NN(c2ccccc2)C(=O)[C@@H]1O	100515666	FMZAWIRBNNNSMS-SECBINFHSA-N	190.202	0.770	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]1CNC	147157488	NGGMVIPSSCOBOS-RNFRBKRXSA-N	157.213	0.405	0	40	ACAB	
Cc1cc2cnc(CN)nc2[nH]1	238514847	LBXYYIMFBXGCDE-UHFFFAOYSA-N	162.196	0.725	0	40	ACAB	
O[C@H]1CC[C@H]2C[C@H]3CCCN2[C@@H]13	252494517	NXSOMMRCZJDQIH-XFWSIPNHSA-N	167.252	0.994	0	40	ACAB	
CC1(C)[C@H]2CC[C@@]1(N)[C@@H](N)C2	256050457	FBPSPNPOGDYPSL-ACLDMZEESA-N	154.257	0.851	0	40	ACAB	
CC(=O)N1CC(F)(F)C[C@H]1C(=O)O	307746792	WMMFDLYFJUPQMZ-YFKPBYRVSA-N	193.149	0.327	0	40	ACAB	
Cc1nccn1[C@H]1CC[C@H]1O	585298787	HYQUQFJXLFQETH-JGVFFNPUSA-N	152.197	0.887	0	40	ACAB	
Cc1cc(C(N)=O)oc(=O)c1	107456	SQXXTYYQNVMMJM-UHFFFAOYSA-N	153.137	0.047	0	40	ACAB	
COC(=O)/C=C/N1CCOCC1	1604858	XFGDIQBAFODGRV-NSCUHMNNSA-N	171.196	0.005	0	40	ACAB	in-vitro
O=C1C=CC(=O)N1c1nccs1	1639679	CZAWWXVEMAQIGE-UHFFFAOYSA-N	180.188	0.573	0	40	ACAB	
C[C@H]1CN(C(N)=O)C[C@H](C)S1	1698420	XHYWYTPNTHEWKQ-WDSKDSINSA-N	174.269	0.891	0	40	ACAB	
Cn1cc(-c2nn(C)cc2N)cn1	2538587	FAQUMSXOXGLUNI-UHFFFAOYSA-N	177.211	0.403	0	40	ACAB	
Cc1nn(C)c(=O)n1-c1ccccc1	4089133	UPZPHRMBESOOQQ-UHFFFAOYSA-N	189.218	0.879	0	40	ACAB	
CC(C)CNC(=O)C(=O)NC(C)C	4672301	JMTNDRUCRAGIMD-UHFFFAOYSA-N	186.255	0.283	0	40	ACAB	
C[C@@]1(c2ccsc2)NC(=O)NC1=O	4991211	PUTWZZJHSOQALV-QMMMGPOBSA-N	196.231	0.803	0	40	ACAB	in-vitro
CC(C)(C)[S@](=O)CCO	5714694	FRVPNSQRZFCGDB-VIFPVBQESA-N	150.243	0.526	0	40	ACAB	
N=c1nc(N)ss1	5783684	QPSYHHIECOGOHR-UHFFFAOYSA-N	133.201	0.266	0	40	ACAB	
Cc1c(Cl)cnn1[C@H](C)C(N)=O	12398393	KZUINKGGZWAMML-RXMQYKEDSA-N	187.630	0.891	0	40	ACAB	
C/N=c1\sc(C(=O)NC)c(C)n1C	12484784	VEXLABPXTPBQQC-NTMALXAHSA-N	199.279	0.285	0	40	ACAB	
O=C1NC[C@]2(CN3CCC2CC3)O1	13834389	TYAGAVRSOFABFO-SECBINFHSA-N	182.223	0.191	0	40	ACAB	in-vitro
CCOC(=O)[C@H](C)[C@@H](C)O	14489011	BZFWGBFTIQSEBN-PHDIDXHHSA-N	146.186	0.566	0	40	ACAB	in-vitro
CNCC(=O)Nc1ccccc1OC	19276279	CUTKJIFVPGQEOE-UHFFFAOYSA-N	194.234	0.853	0	40	ACAB	
Cc1cccc(NC=O)n1	23993724	WJDONERCJCNCPI-UHFFFAOYSA-N	136.154	0.958	0	40	ACAB	
OC[C@@H]1COc2cnccc21	24320107	UFIVYMCHSGNVMF-ZCFIWIBFSA-N	151.165	0.550	0	40	ACAB	in-vitro
COC(=O)c1cc(OC)no1	31776765	QKNGFFJMESBABV-UHFFFAOYSA-N	157.125	0.470	0	40	ACAB	in-vitro
CCNC(=O)Cc1ccc(CO)cc1	31829438	LKCUCONYPMWBDA-UHFFFAOYSA-N	193.246	0.858	0	40	ACAB	
CC[C@H](N)c1noc(C)n1	36762386	WODSLBSTESLUBC-YFKPBYRVSA-N	141.174	0.788	0	40	ACAB	in-vitro
O=C(O)c1ncsc1CO	39063371	VRLGGBMSZKYNEX-UHFFFAOYSA-N	159.166	0.334	0	40	ACAB	
NC(=O)c1cc(C=O)ccc1O	39147628	UIFAWCVGHFXLDS-UHFFFAOYSA-N	165.148	0.304	0	40	ACAB	in-vitro
CCOC(=O)Cc1ncccc1O	39631048	XIHFFJKZKNVQMS-UHFFFAOYSA-N	181.191	0.893	0	40	ACAB	
CC(C)CNC1(CO)CCNCC1	40695546	ADUPOUHCZZKKOH-UHFFFAOYSA-N	186.299	0.347	0	40	ACAB	
CN1CCCC[C@H]1CNCC(=O)O	44562594	VEKMGTNBUSSQAD-QMMMGPOBSA-N	186.255	0.145	0	40	ACAB	
CC(C)(C(=O)O)n1cc(N)cn1	47476080	CQXZLWDLHZXRRO-UHFFFAOYSA-N	169.184	0.285	0	40	ACAB	
Cc1coc2nc[nH]c(=O)c12	49455550	LZZBYXTYRBPCJN-UHFFFAOYSA-N	150.137	0.825	0	40	ACAB	in-vitro
CC[C@@H](C)[C@@H](O)CC(=O)O	52249197	BFBQYHBRGKIUEG-RITPCOANSA-N	146.186	0.868	0	40	ACAB	
COC(=O)CC(C(C)=O)C(C)=O	66351844	ROMFKYHOMHRLEL-UHFFFAOYSA-N	172.180	0.344	0	40	ACAB	
OCC(CO)NC1CCCCC1	75563671	LXEONYQIOXLKOC-UHFFFAOYSA-N	173.256	0.262	0	40	ACAB	
Cc1nn(C)c(C)c1OCC(=O)O	75772056	IUNGSZMPNLRHAE-UHFFFAOYSA-N	184.195	0.500	0	40	ACAB	
O=C(NC1CCCC1)N1CC[C@H](O)C1	82432427	ZCIPUVKLFWAZCN-VIFPVBQESA-N	198.266	0.705	0	40	ACAB	
C[C@@H](O)CCNCC1CCOCC1	82992820	VDDBOGXENXBHNO-SECBINFHSA-N	187.283	0.774	0	40	ACAB	
OC[C@H]1[C@H]2CCCO[C@@H]12	85397185	HPEMQBFOENIWMH-DSYKOEDSSA-N	128.171	0.404	0	40	ACAB	
CC(C)(C)n1nc[nH]c1=O	95218218	WWGWIEDOVSRZPU-UHFFFAOYSA-N	141.174	0.326	0	40	ACAB	in-vitro
CC(C)[C@@H](N)c1ncn(C)n1	95534815	APSYCXKBRQKXHL-ZCFIWIBFSA-N	154.217	0.471	0	40	ACAB	
Cc1cnnc(CN)c1	95743290	GNFXRLQXISLJFE-UHFFFAOYSA-N	123.159	0.244	0	40	ACAB	in-vitro
COC(=O)c1cc(N)on1	95929697	ASPWUCLSRISGIM-UHFFFAOYSA-N	142.114	0.043	0	40	ACAB	in-vitro
CCn1nccc1[C@@H](O)CCN	96524384	MPAUKMJHCQTCPM-QMMMGPOBSA-N	169.228	0.285	0	40	ACAB	
COC(=O)[C@H]1[C@@H]2CCCC[C@@H]1C(=O)O2	100390365	QNGYNLNQBVPUBQ-BIIVOSGPSA-N	198.218	0.891	0	40	ACAB	
NCc1cccc2nn[nH]c12	107116935	ZIFJZWXEACSTMH-UHFFFAOYSA-N	148.169	0.417	0	40	ACAB	
O=C1NN=C2CCSC[C@H]12	169323435	QNFWVOAVWAATCH-BYPYZUCNSA-N	156.210	0.225	0	40	ACAB	
Nc1cncc(CC(=O)O)c1	199524116	RBZIQHSVUAIDCU-UHFFFAOYSA-N	152.153	0.291	0	40	ACAB	
COC(=O)c1cccn2cnnc12	212657584	MHBPKHAUQYFVLX-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
C[C@@]12C[C@@H](O)C[C@@H](C1)C(=O)N2	242575110	NSKNRBKEAHNQAJ-HAFWLYHUSA-N	155.197	0.036	0	40	ACAB	
CN1C[C@]2(CCNC2)c2ncccc21	306131217	JYTSOQVMDHPLTG-LLVKDONJSA-N	189.262	0.763	0	40	ACAB	
CC(=O)N(C1CC1)[C@H]1CC[C@H]1O	585297819	KUPMBCGOZCYMSL-DTWKUNHWSA-N	169.224	0.521	0	40	ACAB	
Cc1ccc(OC2COC2)nn1	585651040	JINYWSXEOAOWFN-UHFFFAOYSA-N	166.180	0.563	0	40	ACAB	
CC1(C)C=[N+]([O-])C(C)(C)N1O	501283	KOMUEOBUFGLNFJ-UHFFFAOYSA-N	158.201	0.787	0	40	ACAB	
CC=C1[C@@H](C(=O)O)[C@@H]1C(=O)O	1730129	VUQSYVVMJRDLOP-RFZPGFLSSA-N	156.137	0.348	0	40	ACAB	
Cc1nc(=O)[nH]c(C)c1CC(=O)O	3888552	BZHPNUFOKOBIBV-UHFFFAOYSA-N	182.179	0.014	0	40	ACAB	in-vitro
C/C=C\[C@H](O)[C@](C)(O)C(C)=O	4945969	WWRAVKUBQUCXMU-GBSWACPJSA-N	158.197	0.263	0	40	ACAB	
Fc1ncnc2nc[nH]c12	6090911	LGQVOKWMIRXXDM-UHFFFAOYSA-N	138.105	0.492	0	40	ACAB	
CSc1nnc(C)c(=O)n1C	12129043	RIVMBPHTDOBLPN-UHFFFAOYSA-N	171.225	0.206	0	40	ACAB	
Cc1n[nH]c(=O)c(C(N)=S)c1C	12803997	KDXAYGZUGSMFLT-UHFFFAOYSA-N	183.236	0.021	0	40	ACAB	
CC(C)(O)[C@@H]1CC[C@](C)(O)C[C@@H]1O	14588537	JRNAYJOJYCECDH-WEDXCCLWSA-N	188.267	0.669	0	40	ACAB	biogenic,in-vitro
CNCCOCCCOC	14628647	SCPGKCMHZICSIZ-UHFFFAOYSA-N	147.218	0.259	0	40	ACAB	in-vitro
C[C@@H]1CCCN(C(=O)CCCN)C1	19434598	COCJFVBYPHTAGM-SECBINFHSA-N	184.283	0.984	0	40	ACAB	
Cc1c(N)cc(C(N)=O)cc1N	20154675	LJLAEPKHBZVOFG-UHFFFAOYSA-N	165.196	0.258	0	40	ACAB	
C[C@@H](Nc1ccccc1)C(N)=O	20307399	PGBIPKRJYRBDCT-SSDOTTSWSA-N	164.208	0.972	0	40	ACAB	
C[C@H](C(=O)O)N1CCCCCC1=O	26544764	WETFVOGKVQSFDN-SSDOTTSWSA-N	185.223	0.862	0	40	ACAB	
N[C@H](CC(=O)O)C1CCC1	26896311	BKTGHCWCUCSXIV-ZCFIWIBFSA-N	143.186	0.589	0	40	ACAB	
COC(=O)[C@H](C)C[C@@H](C)C(=O)O	32216380	TXVYGBGEKZBRST-PHDIDXHHSA-N	174.196	0.906	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@H](C)NC1	34119845	OYSHUSWRSXUWCO-YUMQZZPRSA-N	171.240	0.938	0	40	ACAB	
CCN[C@@H](CC)C(=O)OCC	37447431	HFEJENNUKAUMMS-ZETCQYMHSA-N	159.229	0.938	0	40	ACAB	in-vitro
Nc1n[nH]c2cccc(O)c12	39423065	PGBXYVFBYTUTLP-UHFFFAOYSA-N	149.153	0.851	0	40	ACAB	
COCc1ccnc(N)c1	52734238	VBCMRXVAYRDSQH-UHFFFAOYSA-N	138.170	0.810	0	40	ACAB	in-vitro
CCO[C@H](CN)CCN(C)C	62740748	UDYGMTDODPECSM-QMMMGPOBSA-N	160.261	0.302	0	40	ACAB	in-vitro
CC1(C)[C@H]2OCC[C@H]2[C@H]1O	68576772	HASPJWYKJWCIDG-XVMARJQXSA-N	142.198	0.792	0	40	ACAB	in-vitro
Cn1cc(C[C@@H]2CCNC2)cn1	70627772	UHVAVFGZMDXVEG-QMMMGPOBSA-N	165.240	0.572	0	40	ACAB	in-vitro
O[C@H]1CCCC[C@@H]1N[C@@H]1CCOC1	70969215	ZWHFXKUAIRYQRY-UTLUCORTSA-N	185.267	0.668	0	40	ACAB	
CCOC(=O)c1cn(C2CC2)nn1	71654924	SHPTYEDRKGYXNB-UHFFFAOYSA-N	181.195	0.790	0	40	ACAB	
NCc1ccnn1CC(F)F	72338360	LJTYEFANVDERPU-UHFFFAOYSA-N	161.155	0.607	0	40	ACAB	
COc1cccc(OC)c1CC(N)=O	79029625	NIZNWQIABOEDAR-UHFFFAOYSA-N	195.218	0.732	0	40	ACAB	
Cc1ccc(CNC=O)o1	83145902	DMDDRMNNTJFURJ-UHFFFAOYSA-N	139.154	0.834	0	40	ACAB	
CC[C@@H]1CNC[C@H](C)S1(=O)=O	85305371	YCVZVZXFQJHXTM-NKWVEPMBSA-N	177.269	0.172	0	40	ACAB	in-vitro
FCCNC1CCOCC1	87774782	KQXODSBSEGZYFF-UHFFFAOYSA-N	147.193	0.725	0	40	ACAB	
C[C@]1(O)CN2CCC1CC2	95080260	IEWKLMGEIQEKBG-QMMMGPOBSA-N	141.214	0.463	0	40	ACAB	
O=C(O)CCc1cncc(O)c1	95348349	JFTJRBKRPQDGRT-UHFFFAOYSA-N	167.164	0.804	0	40	ACAB	in-vitro
N[C@H]1CN(Cc2ccccc2)C[C@@H]1O	96347178	ZANDUPWJZBUGCQ-QWRGUYRKSA-N	192.262	0.190	0	40	ACAB	
CC1(C)OCCO[C@@H]1C(=O)O	96509483	SRESANIHJGCUBN-RXMQYKEDSA-N	160.169	0.265	0	40	ACAB	
CC[C@@](Cl)(C(C)=O)S(C)(=O)=O	96518413	GYCRVQYMONTQTA-LURJTMIESA-N	198.671	0.965	0	40	ACAB	
Cn1cc2ncnc(N)c2c1	96524200	JSXZJAIOLOXNHZ-UHFFFAOYSA-N	148.169	0.551	0	40	ACAB	
Cc1cc(N2CCC[C@H](N)C2)n(C)n1	98095617	WLVMDEVHFRJOQE-VIFPVBQESA-N	194.282	0.656	0	40	ACAB	in-vitro
CCOC(=O)[C@@]12C[C@H]1CCCN2	100445833	QMUOCTUQHPUAAW-VXNVDRBHSA-N	169.224	0.692	0	40	ACAB	
OC[C@H]1[C@@H](O)[C@H]2C[C@H]1[C@@H]1CC=C[C@@H]21	100526249	IPWBXNQFVYOABB-ZBJKAAEASA-N	180.247	0.798	0	40	ACAB	
COC(=O)[C@H]1C(=O)[C@@H]2C=C[C@]1(C)O2	100644150	QYSBLDMBACXAQP-MYINAIGISA-N	182.175	0.072	0	40	ACAB	
C[C@H]1C(=O)C[C@@H]2CNC[C@@H]21	104625563	SKBDFQUCXXTWRC-FSDSQADBSA-N	139.198	0.431	0	40	ACAB	
COC1(CN)CC1	107323469	FHZDVWVTFMUBNC-UHFFFAOYSA-N	101.149	0.124	0	40	ACAB	
Cn1ncc2c1C[C@H](C(=O)O)C2	212241197	GQZOOZZVZAXPKC-RXMQYKEDSA-N	166.180	0.220	0	40	ACAB	
C[C@@H]1CCC[C@H](N)C(=O)N1	257197897	MRSIEAYNRACDJS-RITPCOANSA-N	142.202	0.002	0	40	ACAB	
Cn1cncc1-c1cc(N)n[nH]1	575410830	LTWWKZIPNMIHBK-UHFFFAOYSA-N	163.184	0.392	0	40	ACAB	
CCNC(=O)c1sc(C)nc1N	126053	LZXRJCOVPQKFEG-UHFFFAOYSA-N	185.252	0.783	0	40	ACAB	
CC(C)(C(=O)O)n1cccn1	166385	SZGVDJHDIPSUSA-UHFFFAOYSA-N	154.169	0.703	0	40	ACAB	
CSc1ccc(C)[n+](C)n1	331597	MTCGKMPOGZFRKI-UHFFFAOYSA-N	155.246	0.936	0	40	ACAB	
CN[C@@H](C(C)=O)C(C)C	1296128	IGDRULGCCDGCAF-SSDOTTSWSA-N	129.203	0.819	0	40	ACAB	
CNC(=S)N1CCSCC1	1426234	DUHZNOCQSXDGFW-UHFFFAOYSA-N	176.310	0.540	0	40	ACAB	
O=S(=O)(O)Nc1ccccc1	1530325	BEHLMOQXOSLGHN-UHFFFAOYSA-N	173.193	0.901	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@@H]1C(=O)O	1565158	UTDSSTFBUGDVAI-ZCFIWIBFSA-N	169.180	0.248	0	40	ACAB	
CCOC[C@@H](C)OC(C)=O	2575428	LIPRQQHINVWJCH-ZCFIWIBFSA-N	146.186	0.975	0	40	ACAB	in-vitro
C[C@@H]1CC(=O)[C@H](C)CN1	3099911	KZAGJHDAWXVDQX-PHDIDXHHSA-N	127.187	0.573	0	40	ACAB	
N[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O	3953846	FCYFJGGJCJDCPB-UCROKIRRSA-N	153.181	0.220	0	40	ACAB	in-vitro
CNC(=O)c1cc(C)nn1C	12397094	JPWDDOVHXQWGKK-UHFFFAOYSA-N	153.185	0.088	0	40	ACAB	
CN1CCC(C)(N)CC1	14984344	UWFBBVGIBJMNQS-UHFFFAOYSA-N	128.219	0.429	0	40	ACAB	
O=Cc1cc2n(n1)CCC2	18482647	RTZLJDDSFCFBML-UHFFFAOYSA-N	136.154	0.642	0	40	ACAB	in-vitro
O=c1nc2[nH]c3ccccc3c2n[nH]1	19890533	VQTUJBNRPWJORO-UHFFFAOYSA-N	186.174	0.799	0	40	ACAB	
CCCN1CCC(NCCO)CC1	20305922	YLMLJMORDWSMSO-UHFFFAOYSA-N	186.299	0.443	0	40	ACAB	
CC(C)n1nc(C(=O)O)cc1N	20314107	HIGJGFBYXKNSQG-UHFFFAOYSA-N	169.184	0.744	0	40	ACAB	in-vitro
CCCCN1C[C@@H](C(N)=O)CC1=O	21450860	XJFFSRRMZQMOON-ZETCQYMHSA-N	184.239	0.120	0	40	ACAB	
Cc1ccc([C@H](O)CN)o1	21949781	LOUYNTQIAKVVPZ-ZCFIWIBFSA-N	141.170	0.580	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](O)Cc1ccccc1	34467471	IQLWJEQETTYONH-WPRPVWTQSA-N	165.236	0.937	0	40	ACAB	in-vitro
C[C@@](N)(CN)C(F)(F)F	35032528	UCGCJYITRNQIKW-GSVOUGTGSA-N	142.124	0.225	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c(-c2ncccn2)n1	37506424	DYAZURKURZQLDJ-UHFFFAOYSA-N	188.190	0.535	0	40	ACAB	in-vitro
O=C1CCN2CCOC[C@@H]2C1	39136743	WLCSDSAYSPJYMD-ZETCQYMHSA-N	155.197	0.050	0	40	ACAB	
C1CCN2CCN=C2C1	39258150	XRZBJVBMYWGMOZ-UHFFFAOYSA-N	124.187	0.884	0	40	ACAB	
CCCCn1cc(CN)nn1	50224546	LRRBOEHACLWGLI-UHFFFAOYSA-N	154.217	0.537	0	40	ACAB	
Nc1ccccc1-n1nccn1	82850185	CNJVJYWASCGFFI-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
C1COC[C@H]([C@@H]2COCCN2)C1	82855563	ISMQUSICMNLNJH-BDAKNGLRSA-N	171.240	0.401	0	40	ACAB	
COC(=O)[C@H]1O[C@@]12CCCOC2	84324208	LKJJHTZMACARLF-HTRCEHHLSA-N	172.180	0.107	0	40	ACAB	
CNc1ncncc1F	95075756	BSHLVEXYIJBURU-UHFFFAOYSA-N	127.122	0.657	0	40	ACAB	in-vitro
CN1CCC[C@@H](OC2CCNCC2)C1	95097316	ZVGFNLJZYIDKRL-LLVKDONJSA-N	198.310	0.849	0	40	ACAB	
NC[C@H]1C[C@H]1CN1CCC(O)CC1	96509445	IOEVXPUGKSHJNR-BDAKNGLRSA-N	184.283	0.038	0	40	ACAB	
CC(C)C(=O)N1CC[C@@H]2O[C@H]2C1	103719012	YVDOZQNJHNGHQI-YUMQZZPRSA-N	169.224	0.642	0	40	ACAB	
O=C(O)[C@@H]1CCc2ccnn2C1	107120733	ZCJUVCAKKRIODG-ZCFIWIBFSA-N	166.180	0.530	0	40	ACAB	
CCn1cc(C(C)(C)O)nn1	122739443	JGAMQVOQQRMPCV-UHFFFAOYSA-N	155.201	0.525	0	40	ACAB	
C[n+]1cccc(O)c1C=O	138405136	FCIQXBNFGAKOAK-UHFFFAOYSA-O	138.146	0.029	0	40	ACAB	
C[Si]1(C)C[C@H](N)[C@@H](N)C1	196394394	JRCSGAFDQAQZCX-WDSKDSINSA-N	144.294	0.363	0	40	ACAB	
NNc1ccc(C(F)F)nn1	217642438	GRHXFIHNLDSEOO-UHFFFAOYSA-N	160.127	0.700	0	40	ACAB	
CC(=O)N[C@]1(C(=O)O)CC1(C)C	256054574	WWCXXWDFBDIYTQ-QMMMGPOBSA-N	171.196	0.376	0	40	ACAB	
Cn1cncc1CN1CCSCC1	334139569	AQMAHNWEGAPHNV-UHFFFAOYSA-N	197.307	0.969	0	40	ACAB	
CO[C@H]1CCO[C@@]2(CCNC2)C1	409426637	CSLHKJHODQRYOL-IUCAKERBSA-N	171.240	0.544	0	40	ACAB	
NC1=N[C@H]1C(=O)Nc1ccccc1	105245	PQWDWLKTBBPFKT-SSDOTTSWSA-N	175.191	0.365	0	40	ACAB	
CCn1nnc(NC(=O)CC(C)C)n1	557570	NVEBQXAXTPFIKI-UHFFFAOYSA-N	197.242	0.678	0	40	ACAB	
O=c1nc(NC2CCCCC2)cn[nH]1	1280930	KLKYUOSRXFXDKV-UHFFFAOYSA-N	194.238	0.910	0	40	ACAB	
CC(=O)OCc1nnn2c1CCC2	1617330	KTWYCDBFLVQSAE-UHFFFAOYSA-N	181.195	0.287	0	40	ACAB	
Cc1nnc2scnn12	1657455	JWHXNUPDCVKZNT-UHFFFAOYSA-N	140.171	0.494	0	40	ACAB	
Nc1ncnc2nccnc12	1691172	VFATYAVSACUHHG-UHFFFAOYSA-N	147.141	0.002	0	40	ACAB	
O[C@@H]1CCCCN1	2548044	LEGMHPGYPXPXKB-RXMQYKEDSA-N	101.149	0.078	0	40	ACAB	in-vitro
Cc1ccc(C)c(NC(=O)C(N)=O)c1	3072922	XXPCXWVMPPPCIS-UHFFFAOYSA-N	192.218	0.727	0	40	ACAB	
CN1CCN(c2cc(N)ccn2)CC1	4099972	WZODRKCBBZZALX-UHFFFAOYSA-N	192.266	0.416	0	40	ACAB	in-vitro
CSc1nnc(SC)n1N	4573208	GSABSZTWRUBPBN-UHFFFAOYSA-N	176.270	0.436	0	40	ACAB	in-vitro
COc1ccccc1N[C@@H](C)C(N)=O	10037772	LUDBXVMCPRMBSI-ZETCQYMHSA-N	194.234	0.981	0	40	ACAB	
CC[C@@H](C(=O)O)n1ccc(C(=O)O)n1	12396897	VJGFJPMMQPBYTJ-LURJTMIESA-N	198.178	0.617	0	40	ACAB	in-vitro
CN(C)C[C@H]1[C@H](O)C2CCN1CC2	19366219	QCSQYKDYQANCJV-VHSXEESVSA-N	184.283	0.003	0	40	ACAB	
CNc1cncc([C@@H]2CCCN2)n1	19686639	HBIPVXBHNDZQJP-ZETCQYMHSA-N	178.239	0.943	0	40	ACAB	
CCOC(=O)[C@@H](CC)N1CCCC1=O	22005965	SHDMCZAXOGVTRN-MRVPVSSYSA-N	199.250	0.951	0	40	ACAB	in-vitro
O=C(O)CCc1ccncn1	26461167	VWNJMRNPQZKKAU-UHFFFAOYSA-N	152.153	0.494	0	40	ACAB	in-vitro
O[C@@H]1COC[C@H]1Nc1ccccc1	37872914	CRQDZCFZZQNQJD-NXEZZACHSA-N	179.219	0.858	0	40	ACAB	
C[C@@]1(C(=O)O)CCC[C@H]1N	39083170	XAKRNSMEFCXCML-IYSWYEEDSA-N	143.186	0.589	0	40	ACAB	in-vitro
COc1nc(N)nc2[nH]ccc12	39307405	CNPURSDMOWDNOQ-UHFFFAOYSA-N	164.168	0.549	0	40	ACAB	
Cc1[nH]c(=O)[nH]c1C(=O)OC(C)(C)C	39432580	OPOHUNOHANROOK-UHFFFAOYSA-N	198.222	0.967	0	40	ACAB	
CNc1ncc(C)cn1	40907085	HDCAHRAHYJJDSU-UHFFFAOYSA-N	123.159	0.827	0	40	ACAB	
C=CC(=O)N1CC[C@H](CO)C1	51885597	XETQKJFYJWBAHY-ZETCQYMHSA-N	155.197	0.013	0	40	ACAB	
CNCc1cnc(N(C)C)nc1	54855466	DSEMCBZVWDDRJS-UHFFFAOYSA-N	166.228	0.262	0	40	ACAB	in-vitro
O=C1NCCNc2ccsc21	57218770	DBHYNUPWRUCSDP-UHFFFAOYSA-N	168.221	0.903	0	40	ACAB	in-vitro
NC1(C(F)(F)F)CCNCC1	57219039	OWOLXDUIPBPYAW-UHFFFAOYSA-N	168.162	0.630	0	40	ACAB	
Cc1nscc1CO	57354327	ZGCUXZXLJMYGRK-UHFFFAOYSA-N	129.184	0.944	0	40	ACAB	
C[C@@H](O)C[C@@H]1CCOC1	59234478	KAWCTSSAHVLUPB-RQJHMYQMSA-N	130.187	0.794	0	40	ACAB	in-vitro
O=C(C1CCOCC1)N1CCOCC1	70224447	VRJLMUWTTZHUBT-UHFFFAOYSA-N	199.250	0.272	0	40	ACAB	
CN(C)C[C@@H]1CCCN(CCO)C1	79418455	OPUYKWNLRKXXEF-JTQLQIEISA-N	186.299	0.252	0	40	ACAB	
Cc1ccc2c(n1)NCC(=O)N2	82703594	UKTYMXRERGTZAV-UHFFFAOYSA-N	163.180	0.754	0	40	ACAB	
COC(=O)Cc1cn(C)cn1	84230130	FIXRZEKDRQZYRB-UHFFFAOYSA-N	154.169	0.136	0	40	ACAB	
O=C(O)[C@@H]1C(C(F)(F)F)[C@@H]1C(=O)O	84249875	JVCIWCGGIJCSHA-DLHILHCESA-N	198.096	0.580	0	40	ACAB	
CCOC(=O)CCc1cncnc1	85491010	BQRRNZRDNKXREU-UHFFFAOYSA-N	180.207	0.972	0	40	ACAB	
O=C(O)c1cncn1CCF	98213609	LMBRMUVAZNEYLK-UHFFFAOYSA-N	158.132	0.551	0	40	ACAB	
CN(C)[C@H]1[C@H]2CC[C@@H]1CNC2	100294980	YWBICKVWQPKKHN-AYMMMOKOSA-N	154.257	0.546	0	40	ACAB	
COCCN1C[C@H]2CCC[C@H](C1)C2N	103584185	KCWPLGLFXVOAIY-NXEZZACHSA-N	198.310	0.692	0	40	ACAB	
COC(=O)Cc1ccc[nH]1	104587964	JIPKLZVKWCJYEX-UHFFFAOYSA-N	139.154	0.730	0	40	ACAB	
COC(=O)[C@H]1C=CCC[C@H]1C(=O)O	117879396	OAKAPFPXXUWHMV-RQJHMYQMSA-N	184.191	0.826	0	40	ACAB	
O=C1N[S@@](=O)Nc2ccccc21	205392876	YSLBRFGYNJSRDU-LBPRGKRZSA-N	182.204	0.421	0	40	ACAB	
CN(C)C[C@H]1CC[C@H](CN)C1	211410057	PCYPQONGQXKVDI-IUCAKERBSA-N	156.273	0.923	0	40	ACAB	
O=C1NCCOC12CCCC2	242649309	SAMKEDNWLJCOTA-UHFFFAOYSA-N	155.197	0.446	0	40	ACAB	
CCN1C[C@@H](O)C[C@H]1C	252516801	WZPBVXWTILVDKD-RQJHMYQMSA-N	129.203	0.461	0	40	ACAB	
O[C@H]1CC[C@@H]1n1cccn1	585298985	YAGZXGUYMVHCIU-BQBZGAKWSA-N	138.170	0.579	0	40	ACAB	
O=c1cccnn1Cc1ccccn1	585384367	OVLXYVXTNRVSHY-UHFFFAOYSA-N	187.202	0.687	0	40	ACAB	
OCc1ccc2nonc2c1	158674	HSIHJRXNWRCVOM-UHFFFAOYSA-N	150.137	0.715	0	40	ACAB	in-vitro
O=c1[nH]ncn2nc3ccccc3c12	1579279	SNQBYLSIZSLTGG-UHFFFAOYSA-N	186.174	0.571	0	40	ACAB	
NNc1ccccc1S(=O)(=O)O	1669668	NNUQEZBWGDSLCX-UHFFFAOYSA-N	188.208	0.219	0	40	ACAB	
COc1nnc(C)cc1N	1695387	RJGYNLPBOWRZGL-UHFFFAOYSA-N	139.158	0.376	0	40	ACAB	
CO[C@@H](C)CO[C@@H](C)CO	2009601	CUDYYMUUJHLCGZ-BQBZGAKWSA-N	148.202	0.419	0	40	ACAB	in-vitro
NC(=S)c1ncco1	2527136	HYCQTQGTVIOIKJ-UHFFFAOYSA-N	128.156	0.309	0	40	ACAB	in-vitro
Cn1nnc2c(Cl)ncnc21	4243106	DRLGKTNNLQRDHQ-UHFFFAOYSA-N	169.575	0.412	0	40	ACAB	in-vitro
Cc1ccc(C)n1N	6071275	NALRGBZDHLOOTD-UHFFFAOYSA-N	110.160	0.819	0	40	ACAB	
O=Cc1ccnc(NC2CC2)n1	22007466	ZRJHVWLAGLLEAO-UHFFFAOYSA-N	163.180	0.863	0	40	ACAB	
O=C(O)c1cc2nc(F)cnc2[nH]1	35269931	KNVLQSINHMBKCE-UHFFFAOYSA-N	181.126	0.795	0	40	ACAB	
COCCN1CCNC(C)(C)C1	41168584	WABUYNGRIUGNEG-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	
O[C@@H]1CCc2ncncc2C1	43464333	FPTUMBPKMQEZOF-SSDOTTSWSA-N	150.181	0.326	0	40	ACAB	
CC(C)OC(=O)N1CCC(N)CC1	44238562	YZYPFMHFXAXPCF-UHFFFAOYSA-N	186.255	0.955	0	40	ACAB	in-vitro
COC[C@]1(C)C[C@H]1CN	54587237	VUAQROYAKWKVHZ-BQBZGAKWSA-N	129.203	0.618	0	40	ACAB	
CCOC(=O)c1cc(N)c(N)cn1	66327867	XFGYUNVIMSXNNA-UHFFFAOYSA-N	181.195	0.423	0	40	ACAB	
C[C@@H]1C[C@H](CN)CCO1	69857845	KNCAVDCDYJAUJB-RNFRBKRXSA-N	129.203	0.760	0	40	ACAB	in-vitro
COC[C@H](N)c1ccco1	70184753	MQWDDJAFRMXKAW-LURJTMIESA-N	141.170	0.926	0	40	ACAB	in-vitro
C[C@@H]1CCC[C@H]1NCCO	70829499	VZZLRLOGBIIRNV-HTQZYQBOSA-N	143.230	0.757	0	40	ACAB	in-vitro
CNC(=O)C[C@H](C)[C@H]1CCCN1	72208192	GVXPSYKSNDWJEC-JGVFFNPUSA-N	170.256	0.511	0	40	ACAB	
CCNc1ncc[nH]1	82163979	KKKRLJYCDDWEMQ-UHFFFAOYSA-N	111.148	0.842	0	40	ACAB	in-vitro
Cc1c(C(=O)O)nnn1[C@@H]1CCOC1	82457326	HJRUVFDDBOSAJJ-ZCFIWIBFSA-N	197.194	0.246	0	40	ACAB	
O=C(O)C1=CCC=C1	88463132	SSQJVWMCDAVRGW-UHFFFAOYSA-N	110.112	0.957	0	40	ACAB	
CCO[C@@H]1C[C@@H](O)C12CCOCC2	95883297	CHKDSMZFHOZVDI-RKDXNWHRSA-N	186.251	0.953	0	40	ACAB	in-vitro
COc1ccc2c(c1)CC[C@]2(O)CN	96299049	WZRXYORCRPUWNZ-NSHDSACASA-N	193.246	0.788	0	40	ACAB	
O=C1CC(c2ccccn2)=NN1	100362678	KDMXPHUQHISFDD-UHFFFAOYSA-N	161.164	0.306	0	40	ACAB	
O=C(O)[C@H]1C[C@@H](F)CCN1	107262240	OLYSVYSYOXVFEP-CRCLSJGQSA-N	147.149	0.161	0	40	ACAB	
C[C@@H]1CC[C@H](C(=O)O)CN1C	107455827	KAFUJNCMLYVTKS-RQJHMYQMSA-N	157.213	0.801	0	40	ACAB	
NCCOC1CCSCC1	108367310	NLGQCPCYDJBIMP-UHFFFAOYSA-N	161.270	0.857	0	40	ACAB	
CNC[C@H]1[C@@H]2CCO[C@H]21	216531785	ADJGNVSEIUBFEB-LYFYHCNISA-N	127.187	0.241	0	40	ACAB	
N[C@H]1COC[C@H]1Oc1ccccc1	218679285	ZZOFILMOPYGNSQ-VHSXEESVSA-N	179.219	0.792	0	40	ACAB	
COC(=O)[C@H]1CCC2(CC2)CN1	238360209	DWVZIOXLHHQDPY-SSDOTTSWSA-N	169.224	0.692	0	40	ACAB	
CCCN1CC[C@H](N)[C@@H](F)C1	252478458	AMSZEDVBSNCLHD-YUMQZZPRSA-N	160.236	0.768	0	40	ACAB	
CN(C)c1ccnc(OC2COC2)n1	585652368	YXSNMOKFNWWKOQ-UHFFFAOYSA-N	195.222	0.320	0	40	ACAB	
CO[C@H]1CC[C@]12CCNC2	606302444	ONLQMNCTCLJENW-JGVFFNPUSA-N	141.214	0.775	0	40	ACAB	
CC(=O)N1N=C(N)S[C@H]1C	870181	JOJTXKVVXPOYLX-BYPYZUCNSA-N	159.214	0.157	0	40	ACAB	
c1ccc(NNC2=NCCN2)cc1	1609212	RKZMOVVIEZJGAD-UHFFFAOYSA-N	176.223	0.562	0	40	ACAB	
C=COC(=O)N(C)C	1679308	ALLOWGSQGHGDPE-UHFFFAOYSA-N	115.132	0.828	0	40	ACAB	
COC(=O)c1cc(N)cc(N)c1	2390197	IYWLDOMAEQHKJZ-UHFFFAOYSA-N	166.180	0.638	0	40	ACAB	
CC1(C)C[C@@]1(N)C(=O)O	5840028	CUDYUNNRMLWYTR-ZCFIWIBFSA-N	129.159	0.198	0	40	ACAB	
CC[C@@H]1CCNC(=O)C1	5923322	PCSOIFCXHXFRPF-ZCFIWIBFSA-N	127.187	0.923	0	40	ACAB	in-vitro
Fc1cccnc1N1CCNCC1	6092219	HPYRNHPSWLCJKD-UHFFFAOYSA-N	181.214	0.630	0	40	ACAB	in-vitro
[O-][n+]1c[nH]c(=S)c2[nH]cnc21	13219625	ICTLMLWIYODPNV-UHFFFAOYSA-N	168.181	0.254	0	40	ACAB	
Cc1cc(O)n2c(=S)[nH]nc2n1	18206123	UYLSIHIXQFROKL-UHFFFAOYSA-N	182.208	0.801	0	40	ACAB	
CCNC(=O)CCNC(C)C	19736978	DQAKKAWSELSMOD-UHFFFAOYSA-N	158.245	0.511	0	40	ACAB	
N[C@H](CNCc1ccccc1)C(=O)O	21989258	GBGMJYPWCZYLAW-SECBINFHSA-N	194.234	0.188	0	40	ACAB	
C[C@@H](CS[C@H](C)C(=O)O)C(=O)O	34111093	YFXYLSSOKGLAKG-CRCLSJGQSA-N	192.236	0.913	0	40	ACAB	in-vitro
CCC/C=C/[C@@H](O)[C@@H](N)CO	34404890	FIVWOMYSLFZPQF-ODAVYXMRSA-N	159.229	0.023	0	40	ACAB	in-vitro
N=C(N)N1CCC(CC(=O)O)CC1	34593459	YTKMPUUPNPIZBX-UHFFFAOYSA-N	185.227	0.067	0	40	ACAB	
CCc1nnc2c(C(=O)O)cccn12	36241188	RKCLHBSRFDUBGY-UHFFFAOYSA-N	191.190	0.990	0	40	ACAB	
NC(=O)c1cc2ccccc2c(=O)[nH]1	37389760	GNDFDJZKRDLIEF-UHFFFAOYSA-N	188.186	0.627	0	40	ACAB	
CCOC(=O)c1ccc(O)[nH]c1=O	37638589	OYOVEKUWSKJFRL-UHFFFAOYSA-N	183.163	0.257	0	40	ACAB	
CC(=O)C1C(=O)CC(C)CC1=O	39331242	RUOLGPCSCIUTDG-UHFFFAOYSA-N	168.192	0.760	0	40	ACAB	
SC1=NNC2(CCCC2)NN1	39986957	CDFJTGQOHRLKRN-UHFFFAOYSA-N	172.257	0.155	0	40	ACAB	
CN[C@H]1CCN(C)[C@H](C)C1	49694176	AHEMOUYHIVTHGC-SFYZADRCSA-N	142.246	0.689	0	40	ACAB	in-vitro
CN(C)C(=O)c1cccc(CCN)c1	53661772	USSCVDBASHMYBP-UHFFFAOYSA-N	192.262	0.890	0	40	ACAB	in-vitro
CNc1nc(C)no1	53750043	DMEYUXLHKAIWKJ-UHFFFAOYSA-N	113.120	0.420	0	40	ACAB	
CC(=O)NSC[C@H](C)C(=O)O	64219147	ATEJLTYNDOPSNI-BYPYZUCNSA-N	177.225	0.491	0	40	ACAB	
CN(C)C[C@H](N)c1cccnc1	77261807	JLNVOFDRYDBRQK-VIFPVBQESA-N	165.240	0.643	0	40	ACAB	
O[C@H]1CCN(c2ncc(Cl)cn2)C1	79439596	RSFDDQTZDRCPAJ-ZETCQYMHSA-N	199.641	0.701	0	40	ACAB	
C[C@@H](N)C(=O)C1CC1	82411796	ULIMPCRNBRPQQS-SCSAIBSYSA-N	113.160	0.313	0	40	ACAB	
CCN(CC(=O)O)[C@H]1CCN(C)C1	83318524	JUOVTQCEUCMNFM-QMMMGPOBSA-N	186.255	0.097	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@@H](O)C1	95635140	PEOQPQHZHDFVIL-NKWVEPMBSA-N	158.197	0.711	0	40	ACAB	in-vitro
CN1CC[C@H](N)C(F)(F)C1	98188430	ZDIKJUFGUYAAGP-YFKPBYRVSA-N	150.172	0.285	0	40	ACAB	
CCOC(=O)[C@H]1[C@H]2CCC(=O)[C@@H]21	100025690	WTXWGJHLNCVWJH-ARDNSNSESA-N	168.192	0.775	0	40	ACAB	
CN1CC[C@H](N)CC1(C)C	104648451	DQFBNRXNAGDFMN-ZETCQYMHSA-N	142.246	0.818	0	40	ACAB	
O[C@H]1CC[C@@H]1Nc1ncc(F)cn1	585298192	RGYJTQHIHBQVOY-BQBZGAKWSA-N	183.186	0.551	0	40	ACAB	
c1cn2nccc2c(OC2COC2)n1	585652900	YNAJSDANYOIGCM-UHFFFAOYSA-N	191.190	0.507	0	40	ACAB	
CCC[C@H](O)[C@@H](N)CC	1759077	LXHUAPWNXDAINJ-BQBZGAKWSA-N	131.219	0.885	0	40	ACAB	
N[C@@H]1CCC[C@H]2NCCC[C@H]12	4202976	FGENKZYTIJQYAF-IWSPIJDZSA-N	154.257	0.866	0	40	ACAB	
Cc1cccc(OC[C@H](O)CN)c1	4384449	NUEKYLDQIOYNLD-SECBINFHSA-N	181.235	0.693	0	40	ACAB	
C[C@@H]1CC=CC(=O)O1	4430155	DYNKRGCMLGUEMN-RXMQYKEDSA-N	112.128	0.878	0	40	ACAB	biogenic
O=C1N=N[C@H]2NC=CN3C=CC=C1[C@H]23	5662643	GUHYQRDBUMLYAM-HTQZYQBOSA-N	188.190	0.504	0	40	ACAB	
CO[C@H]1CCC(=O)CO1	5998286	FTXYSBCGJOVRMJ-ZCFIWIBFSA-N	130.143	0.338	0	40	ACAB	
Fc1ncccc1OC[C@@H]1CCN1	6525315	GVOOYVOZPRROMP-ZETCQYMHSA-N	182.198	0.961	0	40	ACAB	in-vivo
C=C=C(COC)P(=O)(O)O	19205147	CXXRWVOVHUUBBR-UHFFFAOYSA-N	164.097	0.479	0	40	ACAB	
NC[C@H](N)Cc1ccccc1	19366098	CXFFQOZYXJHZNJ-SECBINFHSA-N	150.225	0.515	0	40	ACAB	in-vitro
NC(=O)c1cccc(C(N)=S)c1	19474558	AXBNWHYKWSFNQK-UHFFFAOYSA-N	180.232	0.420	0	40	ACAB	in-vitro
CN(C)CCNC1CCN(C)CC1	19702502	UXUAHYOQBHTTML-UHFFFAOYSA-N	185.315	0.232	0	40	ACAB	in-vitro
Nc1cccc(N2CCOCC2=O)c1	20398314	IABQKUMPNMOSKF-UHFFFAOYSA-N	192.218	0.632	0	40	ACAB	in-vitro
Cc1cc(NC(=O)/C=C\C(=O)O)no1	33286364	FHXUOFGJMIEOBX-IHWYPQMZSA-N	196.162	0.562	0	40	ACAB	
CC(C)(CCO)C(=O)O	34174955	NGRPJOQCQYDOJX-UHFFFAOYSA-N	132.159	0.480	0	40	ACAB	
O=C1COc2cccc(O)c21	36520054	ILIRETRCSDBASX-UHFFFAOYSA-N	150.133	0.967	0	40	ACAB	
C1CC1Cc1nnn[nH]1	36765486	DKBSTNARGKVRBG-UHFFFAOYSA-N	124.147	0.152	0	40	ACAB	
CC(C)c1nc(CCN)n[nH]1	41058548	GSFXHRLTEGWUDC-UHFFFAOYSA-N	154.217	0.429	0	40	ACAB	
NCCCOC[C@@H]1CCOC1	49688980	WISWWPZLAUZKRG-QMMMGPOBSA-N	159.229	0.388	0	40	ACAB	in-vitro
CCOC(=O)C(F)(F)[C@H](O)CC	53278458	ZSYORKWIMLXNSC-RXMQYKEDSA-N	182.166	0.956	0	40	ACAB	
Cc1nc(N)nc(C2CC2)n1	59623871	KKTCFUDKDRTYTR-UHFFFAOYSA-N	150.185	0.640	0	40	ACAB	in-vitro
CNCc1cnc(SC)nc1	62717214	HZKBGNQKEOQDKM-UHFFFAOYSA-N	169.253	0.918	0	40	ACAB	
Nc1nc(Cl)cnc1C=O	79052117	JZAIIAXTVGCHJM-UHFFFAOYSA-N	157.560	0.525	0	40	ACAB	
C1COC[C@@H]([C@@H]2COCCN2)C1	82855562	ISMQUSICMNLNJH-IUCAKERBSA-N	171.240	0.401	0	40	ACAB	
N[C@H]1CC[C@H](C(=O)N2CCCC2)C1	85008801	SAEUPIMIRKHBCD-IUCAKERBSA-N	182.267	0.736	0	40	ACAB	
C[C@]1(C(=O)O)CCO1	85210582	KLHHPSLZRBPPKG-RXMQYKEDSA-N	116.116	0.250	0	40	ACAB	
COCCc1c[nH]c(=S)[nH]c1=O	85396461	FNPIEMYFTJVTPC-UHFFFAOYSA-N	186.236	0.621	0	40	ACAB	
C[C@H]1CNC[C@H](C)C1O	95090993	XWMNKXXLTZKPQA-WDSKDSINSA-N	129.203	0.223	0	40	ACAB	
N[C@H]1CN(c2ccc(F)cc2)C1=O	95347873	NTMNEOFXAHDHEC-QMMMGPOBSA-N	180.182	0.500	0	40	ACAB	in-vitro
CSC1=NNC(=O)CS1	95946391	KABZVQIVDWLIQU-UHFFFAOYSA-N	162.239	0.483	0	40	ACAB	in-vitro
CN1Cc2cccc(C=O)c2[C@@H](O)C1	96171900	JEWQYNORGZAEBQ-JTQLQIEISA-N	191.230	0.978	0	40	ACAB	
O=C(O)c1cnc2c(c1)NCCO2	96321411	RWFRLYMBOWGGNN-UHFFFAOYSA-N	180.163	0.584	0	40	ACAB	
CO[C@@H]1[C@H](CO)C1(C)C	96509574	ZVCCFCGRBGACDR-NTSWFWBYSA-N	130.187	0.650	0	40	ACAB	
CNCc1noc(-c2cccn2C)n1	96511464	BMZZBXGDMXPYFZ-UHFFFAOYSA-N	192.222	0.795	0	40	ACAB	
O=C(O)[C@@H]1NCCc2[nH]ccc21	100910366	OREARXYGJUDTIW-SSDOTTSWSA-N	166.180	0.286	0	40	ACAB	
O=C1[C@H]2C[C@@H]2C2(OCCO2)[C@@H]2C[C@H]12	101048370	BXEPXNJZQDKLGV-DKXJUACHSA-N	180.203	0.584	0	40	ACAB	
COCCC[N+](=O)[O-]	139995463	PHZHXSSEIGBACP-UHFFFAOYSA-N	119.120	0.300	0	40	ACAB	
CC(C)(C)OC(=O)CC[C@@H](N)CN	143244292	RWCONZWLVFNJLR-SSDOTTSWSA-N	188.271	0.394	0	40	ACAB	
CC[C@@H]1C[C@@H](OCCOC)CN1	217863431	PSWNGXXHQDIKHI-RKDXNWHRSA-N	173.256	0.790	0	40	ACAB	
O=C(O)[C@H]1CCCN1c1ccnnc1	225734793	BVUGIZJNZGMYRG-MRVPVSSYSA-N	193.206	0.530	0	40	ACAB	
c1cc2nncn2nc1NCC1CC1	244975026	HYOJVDGNJGSREE-UHFFFAOYSA-N	189.222	0.946	0	40	ACAB	
CCOC(=O)c1cncc(C=O)c1O	263617803	PRYUQQAHNYZUDS-UHFFFAOYSA-N	195.174	0.776	0	40	ACAB	
COC[C@H]1CNCc2nn(C)cc21	306139542	SZWNXOBUCAWVTA-SSDOTTSWSA-N	181.239	0.253	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@H]2C[C@H]1C(=O)O	575441061	RXZSSYSIFDFUFX-LXGUWJNJSA-N	198.218	0.906	0	40	ACAB	
O=C1CCC(=O)N1c1cccnc1	104034	RYONIULDAJSXIO-UHFFFAOYSA-N	176.175	0.735	0	40	ACAB	in-vitro
O=C(O)CC(CC(=O)O)n1cccc1	1709974	KHDDBIBKNPILFG-UHFFFAOYSA-N	197.190	0.979	0	40	ACAB	in-vitro
Cc1c(Cl)c(N)nn1C	2537815	SCZVIPXNYIVPRK-UHFFFAOYSA-N	145.593	0.964	0	40	ACAB	
c1ncc2np[nH]c2n1	5567619	BDHGWKWEVWQUMY-UHFFFAOYSA-N	138.070	0.933	0	40	ACAB	
O=c1cc(O)cc2n1CCC2	6494942	WBGRYVYGUXXQBB-UHFFFAOYSA-N	151.165	0.500	0	40	ACAB	
COc1cccc(C(=O)NCCN)c1	8166775	UFZXCPURRLICNV-UHFFFAOYSA-N	194.234	0.384	0	40	ACAB	in-vitro
O=C(O)CCCNC(=O)C1CC1	11891826	FBQKZCUKSMUAID-UHFFFAOYSA-N	171.196	0.377	0	40	ACAB	in-vitro
CCOC(=O)/C=C(\C)N1CCOCC1	12651159	CENCNIGVANECFS-CMDGGOBGSA-N	199.250	0.786	0	40	ACAB	
Nc1nncn1CC1CC1	19136712	PAGAJWXZDNFGEV-UHFFFAOYSA-N	138.174	0.270	0	40	ACAB	
CCNC(=O)[C@H](N)[C@H](C)CC	19483424	JZAVLWNRYOVJON-RNFRBKRXSA-N	158.245	0.496	0	40	ACAB	
COC(=O)[C@H]1CC(=S)N(C)C1	20358005	PYOWOXIUSHZYAX-YFKPBYRVSA-N	173.237	0.439	0	40	ACAB	
O=Cc1nnc2n1CCC2	24398276	GUUXIRCMORKOCO-UHFFFAOYSA-N	137.142	0.037	0	40	ACAB	
COC(=O)c1cccc2ncnn12	30677884	POXZQTIWHPDEKV-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
NC1(c2nc(C(=O)O)c[nH]2)CCC1	32627841	NBNOGOBDFVJJDQ-UHFFFAOYSA-N	181.195	0.446	0	40	ACAB	biogenic,in-vitro
NC[C@@H]1CC=C(C(=O)O)CC1	34027344	MZPZFPYJTSAQPX-ZCFIWIBFSA-N	155.197	0.756	0	40	ACAB	in-vitro
Oc1ccc(-n2ccnc2)nn1	34317753	RQOGBYHTYBWDIW-UHFFFAOYSA-N	162.152	0.368	0	40	ACAB	in-vitro
CCc1c[nH]c(=O)cc1O	34741425	OOZJUMVQRHFVEI-UHFFFAOYSA-N	139.154	0.643	0	40	ACAB	
COC(=O)[C@H](C)Cn1cncn1	35756753	RIMLZWKRJJKINB-ZCFIWIBFSA-N	169.184	0.087	0	40	ACAB	
COc1cc(CN)cc2c1OCCO2	37461735	RJLDBVUUHVXHLN-UHFFFAOYSA-N	195.218	0.925	0	40	ACAB	
CC(C)(CO)NC1CC1	38123994	YVQKFTIAXXAJGE-UHFFFAOYSA-N	129.203	0.509	0	40	ACAB	
O=C1Nc2c(O)cccc2C1=O	39115800	LZRMULBVRCNCPX-UHFFFAOYSA-N	163.132	0.527	0	40	ACAB	
c1noc([C@@H]2CCCN2)n1	40454064	ANLVMPLXUXEQBJ-YFKPBYRVSA-N	139.158	0.494	0	40	ACAB	
CC[C@H]1C[C@H](C)C(=O)N1	60162006	ATOHDTBQPJZGGA-WDSKDSINSA-N	127.187	0.921	0	40	ACAB	in-vitro
C1C[C@H]2CNC[C@@H](C1)O2	68577081	GUDDYFAFCAXQLA-KNVOCYPGSA-N	127.187	0.527	0	40	ACAB	
Cc1nc(CN)nc(C)c1C	70947550	NQJDNJQPLNCTSE-UHFFFAOYSA-N	151.213	0.861	0	40	ACAB	
CCn1nc(C)cc1COCCN	72226669	SBVXYFSEMXTTAT-UHFFFAOYSA-N	183.255	0.687	0	40	ACAB	
C[C@@H]1C[C@@H](N2CCNCC2)CCN1C	73655595	GLOYJXHVEIKBSG-MNOVXSKESA-N	197.326	0.374	0	40	ACAB	
CNc1c(N)cccc1N	75525709	JLGYEKNBUPNVAK-UHFFFAOYSA-N	137.186	0.893	0	40	ACAB	
COc1cc(C)nn2cnnc12	75838502	WULIDLRKUMKMLO-UHFFFAOYSA-N	164.168	0.441	0	40	ACAB	
CC(=O)c1ccc2c(N)ncnn12	82398860	GEGNHQIPOMSPJV-UHFFFAOYSA-N	176.179	0.514	0	40	ACAB	
CN1CCCC[C@]12CCNC2	82406867	XNMWNXMFLSQPKK-SECBINFHSA-N	154.257	0.834	0	40	ACAB	
O=Cc1cn(C[C@H]2CCCO2)nn1	85271649	RYDQBFKCXIUUJP-MRVPVSSYSA-N	181.195	0.270	0	40	ACAB	in-vitro
COC[C@H]1CC[C@H]1N	87935292	NSUHDXDXMDDKGW-PHDIDXHHSA-N	115.176	0.370	0	40	ACAB	in-vitro
NS(=O)(=O)c1ccc(O)cc1F	90712605	IIQUOTJAZIMLKX-UHFFFAOYSA-N	191.183	0.179	0	40	ACAB	
CC1(C(=O)O)CC(N)C1	95630790	BGWPVFAAAKGBOU-UHFFFAOYSA-N	129.159	0.198	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@H](N)CO1	95743258	DPHUSCGJQGFYGW-BQBZGAKWSA-N	173.212	0.056	0	40	ACAB	
O=c1[nH]cnc2cc(CO)ccc12	95829868	SPCJPARFAUAJST-UHFFFAOYSA-N	176.175	0.415	0	40	ACAB	
COC(=O)Cc1ccc(C(N)=O)cc1	95836800	QJQPYNADVUEYDR-UHFFFAOYSA-N	193.202	0.501	0	40	ACAB	
N[C@@H]1CCC[C@@H]1CCO	95884025	ORYSLNLONJQCSR-RNFRBKRXSA-N	129.203	0.496	0	40	ACAB	in-vitro
CC(=O)[C@@H]1C(=O)C[C@H](C)OC1=O	100002678	SSFLATOFEQQGHR-MHTLYPKNSA-N	170.164	0.096	0	40	ACAB	
CC[C@@H]1NC(=O)N[C@H]1C	104609140	WBNUVPGJLHTDTD-WHFBIAKZSA-N	128.175	0.466	0	40	ACAB	
O=C1CCn2c1cccc2=O	107117002	IQYKXFGRHNUSPJ-UHFFFAOYSA-N	149.149	0.435	0	40	ACAB	
C[C@@H]1C[C@@H](O)CN1CC1CC1	217872404	ZPFXUVVKSJTCDZ-VXNVDRBHSA-N	155.241	0.852	0	40	ACAB	
CN(C)CCCN[C@H]1CCCC[C@H]1N	218854173	HXFNVQDENQQMOA-MNOVXSKESA-N	199.342	0.798	0	40	ACAB	
O=C([C@@H]1CCCNC1)[C@@H]1CCCOC1	225392883	LWDNPYURYLCSDU-NXEZZACHSA-N	197.278	0.982	0	40	ACAB	
N[C@H]1CCC12CC(C(=O)O)C2	263620080	VFTLHGLPBTVOLI-PIJYJLRNSA-N	155.197	0.589	0	40	ACAB	
O=C(NC1CCOCC1)[C@@H]1CCOC1	1251307371	YGJULSFSGUPQPO-MRVPVSSYSA-N	199.250	0.318	0	40	ACAB	
COC(=O)[C@@]12CCCN1[C@@H](CO)CC2	1911531234	OPKRTCCJBWHLAU-SCZZXKLOSA-N	199.250	0.149	0	40	ACAB	
O=C(O)[C@H]1CC(c2cccnc2)=NO1	507509	OEHCYRZYVZKUGM-MRVPVSSYSA-N	192.174	0.659	0	40	ACAB	in-vitro
NC(=O)COc1ccccc1C(=O)O	582079	UKHQVRKUAZGYQM-UHFFFAOYSA-N	195.174	0.249	0	40	ACAB	in-vitro
CN(C)c1cc(F)nc(N(C)C)n1	2565600	XEDAIGWIUSOOIC-UHFFFAOYSA-N	184.218	0.748	0	40	ACAB	
O=C1NC(=O)C2(CCSCC2)N1	3602088	GQPALRFORJWKIG-UHFFFAOYSA-N	186.236	0.092	0	40	ACAB	in-vitro
COc1cccc([C@@](C)(N)C(=O)O)c1	3677031	HFOMZMYXPRFWHU-SNVBAGLBSA-N	195.218	0.954	0	40	ACAB	
Nc1nc2ncccc2cc1C(=O)O	4352649	OWIABIJQOSFTKB-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	in-vitro
CC(C)(O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1	5359641	KANCZQSRUGHECB-OYNCUSHFSA-N	188.267	0.669	0	40	ACAB	endogenous,in-man
CC1=NN(C(=O)C(C)C)[C@@](C)(O)C1	5416538	OOYGEKINOLPTPJ-VIFPVBQESA-N	184.239	0.959	0	40	ACAB	
O=C1N=N[C@H]2NC=CN3C=CC=C1[C@@H]23	5662641	GUHYQRDBUMLYAM-JGVFFNPUSA-N	188.190	0.504	0	40	ACAB	
S=C1NCCCO1	14724369	OCWDJXKSTXCEOU-UHFFFAOYSA-N	117.173	0.281	0	40	ACAB	
NCCc1ccc(OCCO)cc1	19966562	QBPQHSPIVXPXKQ-UHFFFAOYSA-N	181.235	0.559	0	40	ACAB	in-vitro
O=C(O)CCCNC1=NCCS1	20101410	SOWACIADJNMOMW-UHFFFAOYSA-N	188.252	0.544	0	40	ACAB	
Cc1nn(C)c(N)c1Cl	20313735	VXFACUSPNKLOKG-UHFFFAOYSA-N	145.593	0.964	0	40	ACAB	in-vitro
NC[C@@H](Cc1cccc(O)c1)C(=O)O	20579557	LKVSOMKAMASQOE-MRVPVSSYSA-N	195.218	0.594	0	40	ACAB	in-vitro
O=C(O)[C@H]1C[C@@H]2CCC[C@H]2N1	21984132	OQHKEWIEKYQINX-RRKCRQDMSA-N	155.197	0.602	0	40	ACAB	
O=CC1=NO[C@H]2CCC[C@H]12	24287126	POIRGZWXTGKTOW-VDTYLAMSSA-N	139.154	0.740	0	40	ACAB	
O=C(O)/C=C\C(=O)Nc1ccncc1	26893410	MFQUQFKJYZRIFA-UPHRSURJSA-N	192.174	0.661	0	40	ACAB	
NC[C@@H](CO)c1ccccc1	26899086	DIVZNCUPEGZSEI-VIFPVBQESA-N	151.209	0.721	0	40	ACAB	
CCO[C@H]1[C@@H](C(=O)O)[C@H]1C	32629429	ZAXPZTIUHQVFKE-NGJCXOISSA-N	144.170	0.742	0	40	ACAB	
COC(=O)C[C@@H](O)C(C)(C)C	33835888	PRKGPKOSRBEOHZ-ZCFIWIBFSA-N	160.213	0.957	0	40	ACAB	
CCOC(=O)C1=NO[C@H](OCC)C1	34370486	AZYZEUWBNHVFEE-ZETCQYMHSA-N	187.195	0.688	0	40	ACAB	
CN[C@H](CO)c1ccccc1	38121198	ULIMZYAYESNNIP-SECBINFHSA-N	151.209	0.939	0	40	ACAB	in-vitro
C[C@@H](CS(C)(=O)=O)NC1CC1	68590146	AITRKZFZLMGCFA-LURJTMIESA-N	177.269	0.172	0	40	ACAB	in-vitro
O[C@@H]1CCN[C@H](C(F)(F)F)C1	71624559	MNFGDTYUQGCQBE-UHNVWZDZSA-N	169.146	0.662	0	40	ACAB	in-vitro
Cn1ccnc1C[C@@H]1CCCN1	72187560	XSIFJWVIGIKOQY-QMMMGPOBSA-N	165.240	0.715	0	40	ACAB	
CNC(=O)c1cc(N)ccc1COC	72209213	DCEUALILRUEKNK-UHFFFAOYSA-N	194.234	0.775	0	40	ACAB	
Cc1nnc2cc(N)ccn12	82046537	MTVYVVIYPNDPDT-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CC1(C)NCCC1=O	82411791	YFFJIYOTKSKXLV-UHFFFAOYSA-N	113.160	0.327	0	40	ACAB	
Cn1cc(N2CC[C@@H](CO)C2)cn1	82945851	ZKHQJCUPSZZVSA-MRVPVSSYSA-N	181.239	0.239	0	40	ACAB	
Clc1ncnc2c1OCCN2	83255246	VSRCZDKHYQKDRZ-UHFFFAOYSA-N	171.587	0.934	0	40	ACAB	in-vitro
Clc1cnc(O[C@H]2CCNC2)nc1	95070045	LAGRBRPKSSCZIM-ZETCQYMHSA-N	199.641	0.871	0	40	ACAB	
CC[C@H](C)[C@H]1NC(=S)N(C)C1=O	95863064	NCDYGAJOFCDLOS-NTSWFWBYSA-N	186.280	0.748	0	40	ACAB	
COC(=O)C1(C(=O)O)CCC1	96306745	QSTVQMUXSRBNFU-UHFFFAOYSA-N	158.153	0.414	0	40	ACAB	
CO[C@H]1COCC[C@@H]1CC(=O)O	98103165	LEFWSQJPXUUBOH-RQJHMYQMSA-N	174.196	0.513	0	40	ACAB	
O[C@H]1C[C@H]2[C@@H]3C[C@H]4[C@@H]2[C@@H]4[C@@H]13	104043231	IKWYOOBSVGMXEE-UZNDAERPSA-N	136.194	0.879	0	40	ACAB	
CNc1cncc(N2CC[C@H](O)C2)c1	122307696	JZFUCQVVZDEYLC-JTQLQIEISA-N	193.250	0.694	0	40	ACAB	
C[Si]1(C)CN[C@H](C(=O)O)C1	198093401	YEFNTQMXMYMTTQ-YFKPBYRVSA-N	159.261	0.290	0	40	ACAB	
COC(=O)[C@@H]1Cc2cnn(C)c2C1	225795937	QUJOVVGQSIRSHV-ZCFIWIBFSA-N	180.207	0.308	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CC[C@H]1C(=O)C2	242547890	KXQJZHQSNZGYQM-VMHSAVOQSA-N	168.192	0.775	0	40	ACAB	
CCOC(=O)[C@]1(C(N)=O)C[C@]1(C)CC	256051651	KAPLRLOFKOGGDD-VHSXEESVSA-N	199.250	0.841	0	40	ACAB	
CN(C)c1nc(O)c2cccnc2n1	257198305	YQEQJJDQGOXHSA-UHFFFAOYSA-N	190.206	0.796	0	40	ACAB	
C[C@@H](O)CNC1CSC1	306887992	VITMYXWOTRRJMR-RXMQYKEDSA-N	147.243	0.072	0	40	ACAB	
O=C(N[C@H]1CCSC1=O)C1CC1	675007582	MGEFMBLWHIYHMO-LURJTMIESA-N	185.248	0.545	0	40	ACAB	
COC(=O)C12CC(NC(C)=O)(C1)C2	953033680	DCNOUVRUMWOPSP-UHFFFAOYSA-N	183.207	0.218	0	40	ACAB	
CC(=O)Nc1nnc(C)s1	206008	HMDCHERSTWNDPG-UHFFFAOYSA-N	157.198	0.805	0	40	ACAB	
CSc1nc(C)cc(NC(N)=O)n1	375494	VXOZXIUKVMCNBE-UHFFFAOYSA-N	198.251	0.998	0	40	ACAB	
CC(=O)CSc1nnc(C)n1C	1332993	AKRYKVQZKUZEMH-UHFFFAOYSA-N	185.252	0.805	0	40	ACAB	
CNCc1ccc(CNC)[nH]1	1589721	NAMWIYXCGUHMLH-UHFFFAOYSA-N	153.229	0.454	0	40	ACAB	
CC[C@@H](N)[C@H](C)O	1759061	BKFGLDUWYUYHRF-CRCLSJGQSA-N	103.165	0.105	0	40	ACAB	
COc1ccc(CN)cc1N	2573844	PPJILWNZWLDSCP-UHFFFAOYSA-N	152.197	0.736	0	40	ACAB	
NNc1cccc2c1CC[C@H](N)C2	4692110	CJINPBDLXLQSLO-QMMMGPOBSA-N	177.251	0.788	0	40	ACAB	
OC1CSCSC1	5085555	OLPTZSUMVDYELJ-UHFFFAOYSA-N	136.241	0.785	0	40	ACAB	
Nc1ccc(-n2cncn2)c(F)c1	12395399	VZQVLZBWWQBKFP-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	in-vitro
CC(=O)Nc1nc(C)cc(O)n1	18119900	ZJOARMJWPCGSBT-UHFFFAOYSA-N	167.168	0.449	0	40	ACAB	
NCCCc1nnc2ncccn12	20267986	DQLWVRKWEBRAMO-UHFFFAOYSA-N	177.211	0.016	0	40	ACAB	
O=Cc1ccc(O)c(C=O)c1O	21996255	AYZFTYFURGCPEJ-UHFFFAOYSA-N	166.132	0.723	0	40	ACAB	
COc1cc(C)nn1C	32154283	QGVNQBGVRVIBMA-UHFFFAOYSA-N	126.159	0.737	0	40	ACAB	in-vitro
CN(C)CCCNC1CCOCC1	36304070	CFBLKFITLCTLSU-UHFFFAOYSA-N	186.299	0.707	0	40	ACAB	
COC(=O)[C@]1(OC)CC[C@@H](OC)O1	38654867	YUDUYCUJCQMCCJ-XPUUQOCRSA-N	190.195	0.285	0	40	ACAB	in-vitro
CCOc1ccnc(CN)c1	51523765	MPZHJNYBFICGNF-UHFFFAOYSA-N	152.197	0.939	0	40	ACAB	
CNc1cnc(C(=O)O)cn1	70582273	VXNLGXWAVJKURT-UHFFFAOYSA-N	153.141	0.217	0	40	ACAB	
NC1CN(CCC(F)(F)F)C1	70916628	SLAOJCJLHUAWQS-UHFFFAOYSA-N	168.162	0.582	0	40	ACAB	
O=C(O)c1conc1[C@H]1CCCN1	72208419	GHLOQFAFULVDQH-ZCFIWIBFSA-N	182.179	0.797	0	40	ACAB	
C=Cc1noc(-c2ccc(=O)[nH]n2)n1	72226820	YFBCJHCXVFLAAY-UHFFFAOYSA-N	190.162	0.463	0	40	ACAB	
NCC1(C(F)(F)F)COC1	76590462	YXWIEAXRQIZACG-UHFFFAOYSA-N	155.119	0.524	0	40	ACAB	
CC(=O)N(C)C[C@@H]1CCCCN1	79438041	UVEGOLMDNIOPLT-VIFPVBQESA-N	170.256	0.607	0	40	ACAB	
Cc1oncc1CC(=O)O	82410135	UBECZHKPAWUAEH-UHFFFAOYSA-N	141.126	0.610	0	40	ACAB	
Cc1nc([C@@H]2CNCCO2)no1	82854261	BODOVUIEOQOQKC-LURJTMIESA-N	169.184	0.039	0	40	ACAB	in-vitro
CN1CCC(n2cc(N)nn2)CC1	95097701	LUNCMWQWHJOMCP-UHFFFAOYSA-N	181.243	0.127	0	40	ACAB	
Nc1cnn(CCF)c1C(=O)O	95098604	YVGKAOQQOAZKCY-UHFFFAOYSA-N	173.147	0.133	0	40	ACAB	
NNc1nc(Cl)ccc1C(=O)O	96576416	VGPURLAIZVGMSP-UHFFFAOYSA-N	187.586	0.719	0	40	ACAB	
CC[C@@]1(C)C[C@@H]1C(N)=O	104586725	GTSKVWYFRKYSOD-VDTYLAMSSA-N	127.187	0.908	0	40	ACAB	
C[C@@H]1NCCC[C@H]1N(C)C	107259631	FRKBRPAKOHHAKF-JGVFFNPUSA-N	142.246	0.689	0	40	ACAB	
C=CC(=O)NC(C)(C)O[S@](=O)O	216645802	HNKOEEKIRDEWRG-UHFFFAOYSA-N	193.224	0.178	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](C2CC2)NC1=O	217681518	ZBJHKFNRIHGEQZ-HTQZYQBOSA-N	197.234	0.464	0	40	ACAB	
CN(C)C(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	225504652	LABKFAMZIOXOAP-RNJXMRFFSA-N	181.235	0.690	0	40	ACAB	
Cc1ccccc1CNC(=O)C(N)=O	226197922	NRDVNXRSCHRFIT-UHFFFAOYSA-N	192.218	0.097	0	40	ACAB	
OCC1(CO)CC(F)(F)C1	306661796	SHAHXNBOHWBVGV-UHFFFAOYSA-N	152.140	0.387	0	40	ACAB	
Cn1ncc2c1[C@H](N)CCS2	575410743	DXQFQIVZLSEUGO-RXMQYKEDSA-N	169.253	0.916	0	40	ACAB	
CCn1cc(-c2n[nH]cc2CO)cn1	575410961	UIYIRLCSHXKTLZ-UHFFFAOYSA-N	192.222	0.785	0	40	ACAB	
CN/C=C1\SC(=O)NC1=O	584905791	ABPIMHZKLHJQHO-IHWYPQMZSA-N	158.182	0.030	0	40	ACAB	
CC1(C)OC[C@H]1C(=O)O	606301374	QNOMUCUZBPOQID-BYPYZUCNSA-N	130.143	0.496	0	40	ACAB	
COC(=O)CCC(=O)OC(C)C	1685974	LJPFYMGZAGAJIL-UHFFFAOYSA-N	174.196	0.891	0	40	ACAB	
NC(=O)NC1CCC1	1707190	XVDWZTJGQBNPFX-UHFFFAOYSA-N	114.148	0.207	0	40	ACAB	in-vitro
CC(=O)OC[C@H]1CCC(=O)N1C(C)=O	2576345	KVECWXYLPNBJOG-MRVPVSSYSA-N	199.206	0.087	0	40	ACAB	in-vitro
CC[C@@H](O)CCC(=O)O	3650180	ABIKNKURIGPIRJ-RXMQYKEDSA-N	132.159	0.622	0	40	ACAB	
C[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1O	4775261	HYOYQXZPKDHEAF-WNJXEPBRSA-N	174.196	0.244	0	40	ACAB	
NCCC[C@H](N)c1cccnc1	6732092	LGHCAIYBGGPNPE-VIFPVBQESA-N	165.240	0.820	0	40	ACAB	
Cc1ccc2c(n1)CNC2	18531868	VLWUYOSNRINVJN-UHFFFAOYSA-N	134.182	0.993	0	40	ACAB	
CC(C)CS(=O)(=O)CCC(=O)O	19518216	XJLPWYIJJYRDRS-UHFFFAOYSA-N	194.252	0.532	0	40	ACAB	in-vitro
c1cc([C@@H]2CNCCO2)n[nH]1	19686685	HHIUHYLOJFTTJK-ZETCQYMHSA-N	153.185	0.071	0	40	ACAB	
Cc1ccnc([C@@H](C)N)n1	20441623	SSYSTZPVHCQERL-ZCFIWIBFSA-N	137.186	0.805	0	40	ACAB	
O=C(c1ccc(Cl)cc1)C(O)O	34622267	PNGIKVGACZYRGZ-UHFFFAOYSA-N	186.594	0.833	0	40	ACAB	in-vitro
C[C@@H](CO)NCc1cccnc1	35603607	PJEZDDRBZIDPCZ-QMMMGPOBSA-N	166.224	0.552	0	40	ACAB	
COC(=O)CCSCCN	36336261	LARGPGMAIZMTGP-UHFFFAOYSA-N	163.242	0.241	0	40	ACAB	
C[C@H](Oc1ccc(O)cc1)C(N)=O	36896664	OKEABHYXUHCZON-LURJTMIESA-N	181.191	0.645	0	40	ACAB	in-vitro
COCC[C@@H](C)O	39259324	METPUBMTPUYMGR-RXMQYKEDSA-N	104.149	0.404	0	40	ACAB	in-vitro
COC(=O)[C@@H]1NC[C@H]2CCCC[C@H]21	39632632	VJGKVROVZCFOSA-IWSPIJDZSA-N	183.251	0.938	0	40	ACAB	
CN(C[C@H](N)C(=O)O)c1ccccc1	43699904	ZUWLVTBZWZLXHO-VIFPVBQESA-N	194.234	0.535	0	40	ACAB	biogenic
Cc1cnn([C@H]2CCNC2)c1	51783710	NXDPGCYRUPUNMK-QMMMGPOBSA-N	151.213	0.726	0	40	ACAB	in-vitro
Cc1ccnc(OC[C@@H]2CCCN2)n1	61859890	OAYFOWQHCFGCFJ-VIFPVBQESA-N	193.250	0.916	0	40	ACAB	
CS(=O)(=O)Cc1cccc(O)c1	72209360	JKFODVXALQMAEG-UHFFFAOYSA-N	186.232	0.937	0	40	ACAB	
CN(C)CCn1cnc(N)c1	74342837	ACXKHZXAAKZXNQ-UHFFFAOYSA-N	154.217	0.027	0	40	ACAB	
CN(C)C(=O)c1ccc(C=O)[nH]1	74942782	HMVYFIUNQVSJBN-UHFFFAOYSA-N	166.180	0.529	0	40	ACAB	in-vitro
COC[C@@H]1CCN(CC(=O)O)C1	79390450	VGQPFDICEPFSME-SSDOTTSWSA-N	173.212	0.039	0	40	ACAB	
COC[C@@H]1CCCN(CCO)C1	79391958	FVZFSVHJAVWONN-SECBINFHSA-N	173.256	0.337	0	40	ACAB	
NCc1cc2c(cn1)OCCO2	82851898	IFOOHAKUPKRGJD-UHFFFAOYSA-N	166.180	0.312	0	40	ACAB	in-vitro
CC[C@H]1CNC[C@@]2(CCOC2)O1	83472550	CDYCWZNLDCNPTB-DTWKUNHWSA-N	171.240	0.544	0	40	ACAB	in-vitro
CCO[C@@H]1CC(=O)[C@@]12CCCO2	95347954	GSYAMIGDGVVWAF-BDAKNGLRSA-N	170.208	0.914	0	40	ACAB	
O=C1CCC[C@@H]2CNC[C@H]12	95635234	BGXMXYKDFFAEKA-RQJHMYQMSA-N	139.198	0.575	0	40	ACAB	in-vitro
NC1(Cc2cccnc2)CCNCC1	96029439	HBEXFZKSTOJFHI-UHFFFAOYSA-N	191.278	0.705	0	40	ACAB	
NC[C@@H]1C[C@H]2CC[C@H]1O2	100026062	HOGOLKHCHFSFKN-RRKCRQDMSA-N	127.187	0.513	0	40	ACAB	
O=C1Nc2cc(F)ccc2[C@H]1O	100616865	GHBAJXNPNPVRNC-SSDOTTSWSA-N	167.139	0.811	0	40	ACAB	in-vitro
O[C@]1(C(F)(F)F)C[C@H]2C[C@H]1CN2	100646112	YBZLZXFQVWKHSS-KVQBGUIXSA-N	181.157	0.662	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CCC(=O)[C@@H](C1)C2=O	103707691	BHVNDDWFFJNZPJ-FSDSQADBSA-N	196.202	0.645	0	40	ACAB	
CC#CN1CCC[C@@H]1C(=O)O	117821192	IAJMLBAIGYVVHM-SSDOTTSWSA-N	153.181	0.516	0	40	ACAB	
COc1c(C(=O)O)ccc2n[nH]nc12	200634611	HEUDKCOYKGNOGV-UHFFFAOYSA-N	193.162	0.665	0	40	ACAB	
C1=C[C@H]2NC[C@H]2C1	202769461	JVMATCACPSLCKZ-PHDIDXHHSA-N	95.145	0.534	0	40	ACAB	
CN1C[C@@H]2NCCC[C@@H]21	205899273	MQQXQHHMVUZZQX-BQBZGAKWSA-N	126.203	0.052	0	40	ACAB	
CN(C)CCCN[C@@H]1CCCC[C@H]1N	218854105	HXFNVQDENQQMOA-GHMZBOCLSA-N	199.342	0.798	0	40	ACAB	
N[C@@H]1CCC[C@]2(CC=CCOC2)[C@H]1O	226077255	MOBYQEJCYHFBBF-VWYCJHECSA-N	197.278	0.821	0	40	ACAB	biogenic
Cc1cc(CN(C)[C@@H]2CC[C@H]2O)on1	585298230	ROTZCQWQSATMNG-NXEZZACHSA-N	196.250	0.938	0	40	ACAB	
COc1cn(C)nc1[C@H](C)O	669367825	QWYHXGOOTHWTHU-YFKPBYRVSA-N	156.185	0.482	0	40	ACAB	
CO[C@@H]1CN(C)C(=O)c2ccnn21	1888921877	OOLBTMNLKREXRO-SSDOTTSWSA-N	181.195	0.114	0	40	ACAB	
COc1cccc(OC[C@@H](O)CO)c1	868717	PVXJBKOQPCPILX-QMMMGPOBSA-N	198.218	0.427	0	40	ACAB	
CC[C@]1(C)C(=O)NC(=O)N1C(C)=O	1678993	TUPNGYUJARITCA-MRVPVSSYSA-N	184.195	0.253	0	40	ACAB	
O=C1N[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	1733344	NPAUQPZSOILENA-WNJXEPBRSA-N	137.182	0.531	0	40	ACAB	
C=CC(=O)OCCCOC(=O)C=C	1849728	GFLJTEHFZZNCTR-UHFFFAOYSA-N	184.191	0.835	0	40	ACAB	
COc1nc(C)nc(OC)n1	2038194	SSJOYUWBJVZCJV-UHFFFAOYSA-N	155.157	0.197	0	40	ACAB	
Cn1cc(-c2ccno2)c(C(=O)O)n1	2552520	NPLQXISDTNDUQP-UHFFFAOYSA-N	193.162	0.773	0	40	ACAB	in-vitro
COc1c(O)cc(C(=O)O)cc1O	2566007	UBXDWYFLYYJQFR-UHFFFAOYSA-N	184.147	0.805	0	40	ACAB	endogenous,in-man
O=C1C[C@](O)(C(F)(F)F)CCO1	12505914	VYHQZPKSTHSAFN-YFKPBYRVSA-N	184.113	0.617	0	40	ACAB	
N[C@@H](COc1ccccc1)C(=O)O	13545726	JQBDLDSXPJLCFK-QMMMGPOBSA-N	181.191	0.477	0	40	ACAB	in-vitro
Cn1cccc2nc(O)nc1-2	13638753	FGDQAKJUQZYHPV-UHFFFAOYSA-N	149.153	0.626	0	40	ACAB	
CC(=O)CCS(C)(=O)=O	14589046	DGSXOEUBLNVMSV-UHFFFAOYSA-N	150.199	0.010	0	40	ACAB	
NNc1ccc2c(c1)C(=O)OC2	14988476	SQIMYMREBITBED-UHFFFAOYSA-N	164.164	0.643	0	40	ACAB	
COC(=O)c1ccccc1CCN	15446067	IYDBWBQCKQHHPA-UHFFFAOYSA-N	179.219	0.974	0	40	ACAB	in-vitro
CC[C@@H](C)NCCC(=O)OC	19736849	XQUBWHFNZRENJY-SSDOTTSWSA-N	159.229	0.938	0	40	ACAB	
NCCN1CCOc2ccccc21	20269606	SIOJYEDTWCEXLT-UHFFFAOYSA-N	178.235	0.844	0	40	ACAB	
CN(CCO)c1ncccc1N	20317382	QUVBDYRHEUIDPE-UHFFFAOYSA-N	167.212	0.092	0	40	ACAB	
COC(=O)[C@@H](C)N1CCCC1	22122931	BCYHICYAWLIZRU-SSDOTTSWSA-N	157.213	0.644	0	40	ACAB	in-vitro
O=C(O)CCn1cc(F)cn1	26510177	CCQZBZIPCKSOSE-UHFFFAOYSA-N	158.132	0.497	0	40	ACAB	
N[C@H]1Cc2ccc3c(c2C1)OCO3	27763472	AHYFDWHTTFREHS-ZETCQYMHSA-N	177.203	0.841	0	40	ACAB	
CC(C)(F)c1cc(=O)[nH]cn1	34559767	BWBVZBYKWRWBER-UHFFFAOYSA-N	156.160	0.975	0	40	ACAB	in-vitro
NNc1cccc(CO)c1	38522623	KVJJRXXOXCJIJO-UHFFFAOYSA-N	138.170	0.465	0	40	ACAB	
Cn1c(CN)nc2ccccc2c1=O	41204451	ZMXRPAIRVUEYSU-UHFFFAOYSA-N	189.218	0.392	0	40	ACAB	in-vitro
Cc1ccccc1[C@H]1NC(=O)NC1=O	49806548	RBRCHMYEBAVDIS-MRVPVSSYSA-N	190.202	0.876	0	40	ACAB	in-vitro
Cc1nccn1CCN1CC[C@H](N)C1	50244022	BWBQLWXCVLFEIU-JTQLQIEISA-N	194.282	0.225	0	40	ACAB	
CSc1ccnc(NN)n1	62702390	IFWXEWNMYKZJHJ-UHFFFAOYSA-N	156.214	0.484	0	40	ACAB	
CCOC(=O)[C@@]1(C)CCNC1	62919846	QHUUMIBNWDSADG-QMMMGPOBSA-N	157.213	0.549	0	40	ACAB	in-vitro
Cc1nccnc1N1CCC(O)CC1	72202954	DQGGGKLXPOMHOH-UHFFFAOYSA-N	193.250	0.746	0	40	ACAB	
CCCc1cc(C(N)=O)n[nH]1	80684644	QVHOMJODUORWGO-UHFFFAOYSA-N	153.185	0.461	0	40	ACAB	
CNC1(CO)CCC1	82863426	BAAMMBDGTMPMRK-UHFFFAOYSA-N	115.176	0.121	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@@H](C(=O)O)CC1	83269065	SJWKSOCGIQNLPW-RNFRBKRXSA-N	157.213	0.979	0	40	ACAB	
NOC/C=C\Cl	85473466	XGNHRRHYGMFKAQ-UPHRSURJSA-N	107.540	0.629	0	40	ACAB	
Cn1c(C(=O)O)nnc1C(F)(F)F	96509952	NUXALQDJDFNYIA-UHFFFAOYSA-N	195.100	0.532	0	40	ACAB	
NC(=O)C12CCC(C1)C2	104650085	PPKKDAMYZDDHQE-UHFFFAOYSA-N	125.171	0.662	0	40	ACAB	
O=C(O)CO[C@@H]1CCCOC1	108367226	PYLFZGBAIQDVIT-ZCFIWIBFSA-N	160.169	0.267	0	40	ACAB	
O=C(O)c1cnn2c1OCCCC2	108369764	JBBJTLCJMYTHLW-UHFFFAOYSA-N	182.179	0.754	0	40	ACAB	
CC(C)[C@@H]1C[C@@H](O)CN1C	114789164	WQJPWWJGZCMHAK-SFYZADRCSA-N	143.230	0.707	0	40	ACAB	
CCOC(=O)C1=C(O)CCOC1	140654916	IJJPGCZLHBVWTJ-UHFFFAOYSA-N	172.180	0.782	0	40	ACAB	in-vitro
CC(C)Cn1nccc1C(N)=O	166445370	CKDWDHZGCNLRPN-UHFFFAOYSA-N	167.212	0.638	0	40	ACAB	
CC[C@@H]1C[C@H](C(N)=O)CCN1	215332237	FEQBRJPKPRATAZ-RNFRBKRXSA-N	156.229	0.250	0	40	ACAB	
CCCN1C(=O)[C@H](CN)CC[C@H]1C	217544132	KYRIYKPBINYMAE-BDAKNGLRSA-N	184.283	0.982	0	40	ACAB	
c1cc(OC2COC2)ccn1	575433977	ARMYYCTXBOLOEW-UHFFFAOYSA-N	151.165	0.859	0	40	ACAB	
CNC(=O)n1cc(Cl)ccc1=O	1565777	CNQDYKWZROUJSO-UHFFFAOYSA-N	186.598	0.689	0	40	ACAB	
CC(C)CC(C(=O)O)C(=O)O	1716647	FTKIARCSSZWRFJ-UHFFFAOYSA-N	160.169	0.818	0	40	ACAB	in-vitro
CC(C)[C@@H](O)[C@@H](C)N	1759071	QLKNFSOWJQLKLV-PHDIDXHHSA-N	117.192	0.351	0	40	ACAB	
CCn1ncc(N)c1C(=O)N(C)C	2537704	MIFLWFMWDUUYGL-UHFFFAOYSA-N	182.227	0.187	0	40	ACAB	
CC(=O)NC1=NC[C@H](C)S1	4713967	XHLPOTCINXBLLF-BYPYZUCNSA-N	158.226	0.614	0	40	ACAB	
CC(=O)O[C@@H]1C=C[C@@H](OC(C)=O)O1	5052347	FFLHFURRPPIZTQ-YUMQZZPRSA-N	186.163	0.351	0	40	ACAB	
O=C1O[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]2O1	11564803	INYLBMCGXTVFRW-JGWLITMVSA-N	154.121	0.228	0	40	ACAB	
CC(C)NC(=O)N[C@H]1CCCNC1	20209424	MTBPWAKLDMVDLC-QMMMGPOBSA-N	185.271	0.446	0	40	ACAB	
OC1CCN(CC2CCNCC2)CC1	20439615	DJSIQNWLZJXUHG-UHFFFAOYSA-N	198.310	0.443	0	40	ACAB	
NCc1cccc(OCC(N)=O)c1	21960373	UQTQQXUINDFQCE-UHFFFAOYSA-N	180.207	0.009	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](N)c1ccc(O)cc1	31352121	CVWJDUUVFSVART-VIFPVBQESA-N	195.218	0.955	0	40	ACAB	in-vitro
COC1(C(=O)O)CCOCC1	32915130	VJJYOPVQSMINBP-UHFFFAOYSA-N	160.169	0.267	0	40	ACAB	in-vitro
C=Cn1ccnc1C=O	34528861	QSNDLAPCZBKHFV-UHFFFAOYSA-N	122.127	0.796	0	40	ACAB	
C[C@@H](O)CNC(=O)c1cccc(O)c1	35107394	YTESVMSPZJQAEE-SSDOTTSWSA-N	195.218	0.503	0	40	ACAB	in-vitro
C[C@@H]1CNC(=O)[C@@H](C)C1	39120554	JLBSALKQZIWAFD-WDSKDSINSA-N	127.187	0.779	0	40	ACAB	
C[C@@H](CO)NC1CCC1	44480649	KAQXOMBRXYAQAB-LURJTMIESA-N	129.203	0.509	0	40	ACAB	
CCOC(=O)c1cnn2c1OCCC2	45930309	WDUKEBCPQBJDFQ-UHFFFAOYSA-N	196.206	0.842	0	40	ACAB	in-vitro
c1csc(O[C@H]2CCNC2)n1	51868478	VMSFKACVRIPQQM-LURJTMIESA-N	170.237	0.884	0	40	ACAB	
CNC(=N)N1CCC(C)CC1	52018415	IFCQVURDBRLCIS-UHFFFAOYSA-N	155.245	0.872	0	40	ACAB	
CCCn1ccnc1CCN	52304130	RHRAAGGEFPEBGZ-UHFFFAOYSA-N	153.229	0.794	0	40	ACAB	
CC(=O)N(C)C[C@@H]1CCNC1	66351356	QHEUECDMVWITEU-MRVPVSSYSA-N	156.229	0.074	0	40	ACAB	
CC[C@@H]1NC(=O)O[C@@H]1C	71256467	YBSOFYRXTUQFMN-UHNVWZDZSA-N	129.159	0.893	0	40	ACAB	
Oc1cc2n(n1)CCCC2	72231536	KKFUMHNDJQUPOS-UHFFFAOYSA-N	138.170	0.925	0	40	ACAB	in-vitro
CCOC(=O)c1cnn(C)c1C(C)=O	75844520	OVVXVQCNOXVFDX-UHFFFAOYSA-N	196.206	0.799	0	40	ACAB	
CN1C[C@@](C)(C(=O)O)CCC1=O	77264279	PIIBNZIXJRYTFM-QMMMGPOBSA-N	171.196	0.330	0	40	ACAB	
Cc1cnc(C2(N)CC2)o1	82410695	UIJJNOYJCVUDLX-UHFFFAOYSA-N	138.170	0.931	0	40	ACAB	
CCN1CCNC(C)(C)C1=O	82476357	MUEYUVRBUHRQRE-UHFFFAOYSA-N	156.229	0.217	0	40	ACAB	in-vitro
CN(C)c1cccc(N)n1	82707686	QFUOHXVQTQKZRB-UHFFFAOYSA-N	137.186	0.730	0	40	ACAB	in-vitro
Cn1ncc(N)c1C(F)F	85634394	USGKOXAISFRHQT-UHFFFAOYSA-N	147.128	0.940	0	40	ACAB	
N[C@H]1CCN(CCCF)C1	88026330	XKHSXPNTQRAWJC-ZETCQYMHSA-N	146.209	0.379	0	40	ACAB	
CCOC(=O)[C@@H]1CC12CC(N)C2	91305660	ZVRMSBUBJVIMFM-CRMOQAEOSA-N	169.224	0.677	0	40	ACAB	
O=C(O)c1cn([C@@H]2CCSC2)nn1	96516312	CBQBDUWDODSGNL-RXMQYKEDSA-N	199.235	0.654	0	40	ACAB	
CS(=O)(=O)CC1(C(N)=S)CC1	96532029	AQVGSBGSSAZUPK-UHFFFAOYSA-N	193.293	0.097	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C1)N2	100133351	FCRTVZBUJDHXNR-YUMQZZPRSA-N	198.266	0.968	0	40	ACAB	
O/C=C/CCO	100329703	OZCRKDNRAAKDAN-HNQUOIGGSA-N	88.106	0.441	0	40	ACAB	
O=C(O)[C@@H]1CC(F)(F)C[C@H]1C(=O)O	107269975	QPCPPFSKBINEOB-QWWZWVQMSA-N	194.133	0.817	0	40	ACAB	
O[C@@]1(CC2CC2)CCCNC1	161152619	MZKSYSOJQTUKDQ-SECBINFHSA-N	155.241	0.901	0	40	ACAB	
O=C1Cc2cc(CO)cnc2N1	238699454	CUJNGKHMTDPEHN-UHFFFAOYSA-N	164.164	0.069	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@H]1[C@@H]2N	256053249	QRUKTBUQLMMSLJ-DBRKOABJSA-N	126.203	0.071	0	40	ACAB	
C[C@]1(O)CCC12COC2	953002024	CEYMXJYNBXQEFH-LURJTMIESA-N	128.171	0.548	0	40	ACAB	
O=S1(=O)CC=C(Cl)C1	1042080	ZYILUGIWXXXVRM-UHFFFAOYSA-N	152.602	0.538	0	40	ACAB	in-vitro
CC[C@@H]([C@@H](N)C(=O)O)C(F)(F)F	1578609	JEKWFJBBRBTZMQ-IUYQGCFVSA-N	185.145	0.987	0	40	ACAB	
NCCNc1ccccn1	1646629	TYHXIJJQIJKFSO-UHFFFAOYSA-N	137.186	0.452	0	40	ACAB	in-vitro
CCCCNC(=O)NCCO	1698867	LMKIQYQEULTPPM-UHFFFAOYSA-N	160.217	0.078	0	40	ACAB	
CC(C)N1CCC(=O)NC1=O	1708259	UUTAKONPWRIWRH-UHFFFAOYSA-N	156.185	0.337	0	40	ACAB	in-vitro
CCNc1nc(NN)nc(NCC)n1	2023481	BVGUQIRYCWKXNV-UHFFFAOYSA-N	197.246	0.021	0	40	ACAB	
O=C(O)c1cncc(N2CCCC2)n1	2559868	FWCGWRFACFLWNM-UHFFFAOYSA-N	193.206	0.775	0	40	ACAB	in-vitro
NCCOC[C@@H]1CCCO1	4384360	VGFPQGITBRBQAN-ZETCQYMHSA-N	145.202	0.141	0	40	ACAB	biogenic,in-vitro
CC(=O)N1C(=O)NC(=O)C12CCCC2	4705869	ZKYOZCXGILTYOW-UHFFFAOYSA-N	196.206	0.398	0	40	ACAB	
CC(=O)[C@@H]1COC(=O)C1	4777776	MJHVRJCMYGXHKK-YFKPBYRVSA-N	128.127	0.139	0	40	ACAB	
CCOC(=O)CNC(=O)C(C)C	5458579	IGDJNTXVYYFXGD-UHFFFAOYSA-N	173.212	0.322	0	40	ACAB	in-vitro
CS[C@@H]1OC(C)(C)OC1=O	5496893	PGAQFJZRGLYUSX-YFKPBYRVSA-N	162.210	0.985	0	40	ACAB	
O=C(CO)[C@@H]1C[C@H]2C=C[C@@H]1C2	5600774	ZLNQXDOEGPAEBF-XLPZGREQSA-N	152.193	0.760	0	40	ACAB	
Nc1nnc(-c2ccccc2N)o1	6399082	PRSZNDSFGBSNNT-UHFFFAOYSA-N	176.179	0.901	0	40	ACAB	
Cn1cccc1CNc1nnnn1C	7601254	KLKPKIFEPNBSOP-UHFFFAOYSA-N	192.226	0.161	0	40	ACAB	
COc1ccc(CCN)c(O)c1	11961083	XLRWLZCBLMAETF-UHFFFAOYSA-N	167.208	0.902	0	40	ACAB	
O=C(O)c1cc(Cl)cc(=O)[nH]1	14982398	SBYUMSXKRYVSPF-UHFFFAOYSA-N	173.555	0.727	0	40	ACAB	
COC(=O)[C@H](N)c1cccc(OC)c1	20058037	KCVSBDOYFPXLAI-SECBINFHSA-N	195.218	0.868	0	40	ACAB	biogenic
O=[P@@H](O)CN1CCCCC1	20146385	VKVCDNNEPSABNM-UHFFFAOYSA-N	163.157	0.897	0	40	ACAB	
CC(C)Oc1nc(N)cc(=O)[nH]1	20549875	CXOPSLKKJXSAFZ-UHFFFAOYSA-N	169.184	0.139	0	40	ACAB	
O=C1C[C@@H](c2ccccc2)NCN1	31820837	QCKRAMDNVJZRBF-VIFPVBQESA-N	176.219	0.795	0	40	ACAB	
O[C@H]1CCN[C@@H](C(F)F)C1	33961424	JLZHUSBWIYPJCA-CRCLSJGQSA-N	151.156	0.364	0	40	ACAB	
CC1(C)CC[C@@H](C(=O)O)N1	36437624	DEMIRSVUSWJCFT-YFKPBYRVSA-N	143.186	0.602	0	40	ACAB	in-vitro
O=C(CO)Nc1ccc(F)cc1F	36761534	SJJWOXOLPJSKMV-UHFFFAOYSA-N	187.145	0.896	0	40	ACAB	in-vitro
CC[C@@H]1C[C@@H](O)CCO1	38415676	MXUDKCAUJBPFFS-NKWVEPMBSA-N	130.187	0.936	0	40	ACAB	in-vitro
N[C@H]1CCCCCC1=O	39427091	AGGSGTDKCCRCNB-LURJTMIESA-N	127.187	0.847	0	40	ACAB	in-vitro
Cc1ccc(NC(=O)[C@@H](C)N)nc1	42238509	FJPHHTAXONNJMM-SSDOTTSWSA-N	179.223	0.676	0	40	ACAB	
NC(=O)COC[C@@H]1CCCCO1	43639378	RCRKDMHDMUBJGP-ZETCQYMHSA-N	173.212	0.057	0	40	ACAB	
CCc1n[nH]c([C@H](C)O)n1	43647121	LHCHHXPWILHRRZ-BYPYZUCNSA-N	141.174	0.420	0	40	ACAB	
C[C@](N)(COc1ccccc1)C(N)=O	45517801	NWRREPKZVUAHQT-JTQLQIEISA-N	194.234	0.268	0	40	ACAB	
CC(=O)N1CC[C@@H]2CNC[C@@H]2CC1	59570414	LWNZPPREVFPPPF-AOOOYVTPSA-N	182.267	0.464	0	40	ACAB	
NC[C@@H](CO)c1ccc(F)cc1	66325595	GCXZDTJUOWYBTG-QMMMGPOBSA-N	169.199	0.860	0	40	ACAB	
NCc1cncn1Cc1cccnc1	76633059	YECGLEUAPFDSSW-UHFFFAOYSA-N	188.234	0.785	0	40	ACAB	
C[C@H](C(=O)O)[C@H]1CCOC1	82409232	MILXYGVGBFRIEW-WDSKDSINSA-N	144.170	0.744	0	40	ACAB	
CCc1nc(C)nc(N)n1	82522293	VHYZQXAEODZVKR-UHFFFAOYSA-N	138.174	0.325	0	40	ACAB	
O=C(O)c1cc2c(=O)cc[nH]c2[nH]1	84324446	IHUVCZHNKQSWTK-UHFFFAOYSA-N	178.147	0.554	0	40	ACAB	
COC(=O)/C=C/c1ccc(=O)[nH]c1	84817906	XOEQVUQSAMZHBJ-HWKANZROSA-N	179.175	0.561	0	40	ACAB	
CNC(=O)N1CC[C@@]12CCCNC2	96078033	DCCNOVUISKSSBI-SECBINFHSA-N	183.255	0.154	0	40	ACAB	
OC[C@H]1[C@@H]2C=C[C@H](CC2)[C@H]1CO	100526273	FYTVZXRDKATZTF-KYXWUPHJSA-N	168.236	0.799	0	40	ACAB	
N[C@@H]1C[C@H]2[C@H]3CC[C@H]2[C@H]1C3=O	102970674	HUAAGURWVZVVBH-FMDGEEDCSA-N	151.209	0.559	0	40	ACAB	
CC1(C)CC(O)(C(=O)O)C1	104724712	AYVWOXFLVDZWOH-UHFFFAOYSA-N	144.170	0.622	0	40	ACAB	
COC(=O)[C@H]1CCSCN1	108367277	WCZOOJDUXWEXSQ-RXMQYKEDSA-N	161.226	0.212	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](CO)C1(C)C	138771326	HGNLPBSEBMGOKI-NKWVEPMBSA-N	172.224	0.814	0	40	ACAB	
CNCc1cc(C#N)on1	145001418	VDCSPDODHQXKEP-UHFFFAOYSA-N	137.142	0.266	0	40	ACAB	
O[C@@]1(C(F)(F)F)CN2CC[C@H]1C2	256050644	FYFSTJCINJREPR-WDSKDSINSA-N	181.157	0.615	0	40	ACAB	
CON(C)C(=O)[C@H]1COC[C@@H]1C	256052422	NFRVYWBMUASWCM-BQBZGAKWSA-N	173.212	0.289	0	40	ACAB	
O=C(NC1CC1)[C@H]1CC2(CCC2)CN1	256053482	RPOHGACNNPTPSZ-SECBINFHSA-N	194.278	0.797	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CNCC[C@H]2C1	263620060	UGBCJUGDNJFSIL-XLPZGREQSA-N	169.224	0.707	0	40	ACAB	
Cn1ccc([C@H]2C[C@H]2CN)n1	306722161	INULXODESPLMQU-BQBZGAKWSA-N	151.213	0.482	0	40	ACAB	
Cc1nccc(N(C)[C@@H]2CC[C@H]2O)n1	585297317	ASXXEDOGRDHCIP-RKDXNWHRSA-N	193.250	0.745	0	40	ACAB	
CCOC(=O)C12CC(C(=O)OC)(C1)C2	592178091	VVWPFPXGOIKLBJ-UHFFFAOYSA-N	198.218	0.893	0	40	ACAB	
CC(C)(C)[n+]1cc(O)on1	1687623	YPJWMANOXFBBFC-UHFFFAOYSA-O	143.166	0.423	0	40	ACAB	
CCC[C@@H]1OCCN1CCO	1713944	VCDQZZAJXYMRHZ-QMMMGPOBSA-N	159.229	0.437	0	40	ACAB	
CCCCCc1nc(N)nc(N)n1	2027322	PJGTYLODAXOMPC-UHFFFAOYSA-N	181.243	0.769	0	40	ACAB	
O=CNCCCC(=O)c1cccnc1	2528503	VBBSCQOGXSQFNC-UHFFFAOYSA-N	192.218	0.791	0	40	ACAB	in-vitro
CCNc1ncnc2n[nH]nc12	4430690	PEVIHCHBEIZCAG-UHFFFAOYSA-N	164.172	0.180	0	40	ACAB	
CCOC(=O)C(=O)N[C@@H](C)CC	5665685	XUIVXBFJAHRWIO-LURJTMIESA-N	173.212	0.464	0	40	ACAB	
CC(C)OC(=O)[C@H]1CCC(=O)N1	5760804	IZHXNBPKBCUDOZ-ZCFIWIBFSA-N	171.196	0.217	0	40	ACAB	
CC(C)(C)NC(=O)[C@@H]1CCCN1	11754497	BNUUSRSYNZFTBX-ZETCQYMHSA-N	170.256	0.653	0	40	ACAB	
CCCCCCS(N)(=O)=O	13537067	RMSHYQAVCSUECE-UHFFFAOYSA-N	165.258	0.855	0	40	ACAB	
C[C@H]1CN(N=O)[C@H](C)CN1N=O	17355086	ZDRKXNMKZRFCCW-OLQVQODUSA-N	172.188	0.744	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C12CC2	18066415	HJXSRFATLWUXRN-YWIQKCBGSA-N	189.214	0.471	0	40	ACAB	
O=C(O)CC(=O)Nc1nccs1	20204959	BCETWEVGXCGUAQ-UHFFFAOYSA-N	186.192	0.556	0	40	ACAB	in-vitro
O=C(O)CNC(=O)CC1CCCC1	21954973	AEIDGAITGFPVAX-UHFFFAOYSA-N	185.223	0.768	0	40	ACAB	
CCOC(=O)c1nc(F)[nH]c1F	21983175	IQAZHMZPSUKCMX-UHFFFAOYSA-N	176.122	0.865	0	40	ACAB	
N[C@@H]1CCN(C2CCCC2)C1	31996466	MKSRQKFKDYWWBT-MRVPVSSYSA-N	154.257	0.962	0	40	ACAB	in-vitro
CNC[C@H](C)N(C)C(C)=O	33966013	SHPTWGJLOZXGFQ-LURJTMIESA-N	144.218	0.073	0	40	ACAB	
CC(C)(O)C[C@@H]1CO1	34539596	JPFWEKMZRADUPG-RXMQYKEDSA-N	116.160	0.546	0	40	ACAB	
C1CN([C@@H]2CCSC2)CCN1	38086627	LVROFFNCKIOFQB-MRVPVSSYSA-N	172.297	0.397	0	40	ACAB	in-vitro
O=C1Cc2c(cncc2C(=O)O)N1	44713266	KWVLSRXNMGSYMT-UHFFFAOYSA-N	178.147	0.274	0	40	ACAB	
Oc1nnnc2cc(F)ccc12	59635613	YTCNVRVBGUGSDX-UHFFFAOYSA-N	165.127	0.870	0	40	ACAB	
OCc1ccc(CO)c(O)c1	75540668	VOQMPYGJQPQGQC-UHFFFAOYSA-N	154.165	0.377	0	40	ACAB	
C[C@H](c1cnccn1)N(C)CCO	79422311	KUFIDKBWFZGLNE-MRVPVSSYSA-N	181.239	0.462	0	40	ACAB	
CC1(OCCN)CCC1	82164392	GNIBDNSERLDFMB-UHFFFAOYSA-N	129.203	0.904	0	40	ACAB	in-vitro
COC(=O)c1cc(CCC(=O)O)c[nH]1	84248438	NRAXHFZSYRDAOI-UHFFFAOYSA-N	197.190	0.819	0	40	ACAB	
O=C1Cc2c(CO)ccnc2N1	89221912	HETSJTGQAWZIDO-UHFFFAOYSA-N	164.164	0.069	0	40	ACAB	in-vitro
COC(=O)[C@@H]1NC(=O)c2ccccc21	96034615	FTFQEIGJZWIFPE-MRVPVSSYSA-N	191.186	0.644	0	40	ACAB	in-vitro
COC(=O)[C@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	103698108	QSRVENCBHBYUQC-DKXJUACHSA-N	170.208	0.566	0	40	ACAB	
OC[C@@H]1[C@@H]2CCO[C@@H]12	113408400	SDPNLKIKZMFGRC-KVQBGUIXSA-N	114.144	0.014	0	40	ACAB	
CCN1C[C@H](O)C[C@@H]1C	148899457	WZPBVXWTILVDKD-NKWVEPMBSA-N	129.203	0.461	0	40	ACAB	
CCn1cnc(C(=O)OC)c1	197047484	IFZJUDYBEZUIPV-UHFFFAOYSA-N	154.169	0.690	0	40	ACAB	
NCc1cc2c(o1)CCNC2=O	217472203	FKBXXEYIXSVPBY-UHFFFAOYSA-N	166.180	0.024	0	40	ACAB	
CN1C(=O)N/C(=C/c2ccco2)C1=O	220997019	CXWWWUWGWKNCET-FNORWQNLSA-N	192.174	0.802	0	40	ACAB	
CCOCc1cc(N)n(C)n1	257894320	JMLYPIWLRAPLPN-UHFFFAOYSA-N	155.201	0.539	0	40	ACAB	
C[C@@H]1C[C@H](O)C=C[C@H](O)C=CC(=O)O1	308586447	MKPZLFSGCUYQEY-HRDYMLBCSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
CC(=O)Cn1nc(C2CC2)ccc1=O	585384656	VHPBUGPXFJELAS-UHFFFAOYSA-N	192.218	0.710	0	40	ACAB	
CC1(C)C[C@H](O)C12CNC2	710681219	LLQAGACUROJRKX-LURJTMIESA-N	141.214	0.367	0	40	ACAB	
CC(C)[C@H]1NC(=O)[C@H]2CCCN2C1=O	1564491	XLUAWXQORJEMBD-HTQZYQBOSA-N	196.250	0.132	0	40	ACAB	biogenic,in-vitro
CCCOC(=O)NCCO	1686344	QACFTHQWWFYKBZ-UHFFFAOYSA-N	147.174	0.115	0	40	ACAB	
COCCC(=O)OCC[C@@H](C)OC	1711237	MVGQTFDWKAKTDW-MRVPVSSYSA-N	190.239	0.991	0	40	ACAB	
CCCc1c(N)nc(N)nc1N	1749738	BOJNOCOTMHAIJE-UHFFFAOYSA-N	167.216	0.176	0	40	ACAB	
CCOCCOCCCN	2563313	MNEXQJIOTUAEPH-UHFFFAOYSA-N	147.218	0.388	0	40	ACAB	
CNC(=O)C(=O)Nc1ccccc1F	3072951	GGVXJAZVPNVDNA-UHFFFAOYSA-N	196.181	0.510	0	40	ACAB	
CCONc1ncnc2nonc12	5903868	UTXWNMRHECYGMT-UHFFFAOYSA-N	181.155	0.376	0	40	ACAB	
O=C1C[C@@H]2C[C@H](O)C[C@@H]2O1	6855329	HKRINOUVJKXKIQ-ZLUOBGJFSA-N	142.154	0.073	0	40	ACAB	
Nc1nnnn1C1CCCCC1	8642346	WZIGNHMHBWERIQ-UHFFFAOYSA-N	167.216	0.761	0	40	ACAB	
OC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	12410509	AUKWRHADVIQZRJ-ALPUWHEMSA-N	168.236	0.918	0	40	ACAB	in-vitro
C[C@H](O)C[C@H]1CCCN1	14513642	YNOPDCKXNICFQS-NKWVEPMBSA-N	129.203	0.509	0	40	ACAB	in-vitro
COCCO[C@H]1CCC[C@@H]1N	19385834	ODGMAPIOOADAMM-YUMQZZPRSA-N	159.229	0.529	0	40	ACAB	
CCN1C(=S)N(C)NC1(C)C	20102524	NKNIBOJEIKTXGA-UHFFFAOYSA-N	173.285	0.779	0	40	ACAB	
OCCCNC1CCCC1	20187789	IHGWOXFZBHODPN-UHFFFAOYSA-N	143.230	0.901	0	40	ACAB	
NCc1cnn2c1CCCC2	24565174	QMKXECLUUWXCTE-UHFFFAOYSA-N	151.213	0.678	0	40	ACAB	
O[C@@H]1COc2ncccc21	25922377	MMDXUEZJGJQZDK-ZCFIWIBFSA-N	137.138	0.507	0	40	ACAB	
O=C(O)Cn1cc(F)cn1	26510174	DHXXEMTVFLYCMA-UHFFFAOYSA-N	144.105	0.107	0	40	ACAB	
C[C@@H](C(=O)O)N(C)N=O	31739462	WIRMCQVFRCJHFN-VKHMYHEASA-N	132.119	0.073	0	40	ACAB	
CC(=O)N[C@H](CO)c1ccccc1	32007254	NWGJZWMHBRNNOO-SNVBAGLBSA-N	179.219	0.856	0	40	ACAB	
CCN(CC)C(=O)CCn1ccnn1	32753119	DYKWMIFDOXTIEM-UHFFFAOYSA-N	196.254	0.537	0	40	ACAB	
CO[C@@H](Cc1ccc(N)cc1)C(=O)O	34842136	QLJYLJGYIDIJPT-VIFPVBQESA-N	195.218	0.911	0	40	ACAB	
CCCN1CCC(=O)[C@@H](C(=O)OC)C1	49779897	MOKZNJSCONMFKB-QMMMGPOBSA-N	199.250	0.460	0	40	ACAB	
CC[C@H]1CNC[C@H]1C(=O)O	68949755	NDDVWSDMFBDMGI-NTSWFWBYSA-N	143.186	0.317	0	40	ACAB	
OCc1coc(CO)c1	71186554	HKGMKJJFLRJMEN-UHFFFAOYSA-N	128.127	0.264	0	40	ACAB	
CN(C)C(=O)N1CCC[C@H]1CO	71260658	NKGYDHXWYCRGCT-ZETCQYMHSA-N	172.228	0.125	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@@H]1CCCN1	72208191	GVXPSYKSNDWJEC-SFYZADRCSA-N	170.256	0.511	0	40	ACAB	
Cc1cc(CO)cnc1N(C)C	72222059	ZYTNFEGHDGRHPT-UHFFFAOYSA-N	166.224	0.948	0	40	ACAB	
N[C@@H]1CC[C@]2(CNC(=O)C2)C1	84328724	XUCBMCRXSKDETF-SVRRBLITSA-N	154.213	0.004	0	40	ACAB	
CC1CC(CN)([C@H](O)[C@@H]2CCCO2)C1	85396327	USEFCKNFQHPEQM-LIZLNQBYSA-N	199.294	0.901	0	40	ACAB	
CC1(C)[C@H]2CN[C@@H](CO)[C@H]21	95743229	XYHWQEDJUAJEAU-ACZMJKKPSA-N	141.214	0.223	0	40	ACAB	
CC1(c2cc[nH]c(=O)c2)OCCO1	98095586	KMEJIJJSQHBNMB-UHFFFAOYSA-N	181.191	0.594	0	40	ACAB	in-vitro
OC[C@@H]1C[C@@H]2C[C@@H]1[C@H](O)C2	104123207	DLMWLCJYHLUYST-VGRMVHKJSA-N	142.198	0.386	0	40	ACAB	
CC[C@H](CCCNC#N)NC#N	198547682	DPGRTXOJXGLJMU-MRVPVSSYSA-N	166.228	0.687	0	40	ACAB	
CCn1cnc(C(=O)OC)c1C(=O)O	217482166	FSKVJSHQCKCLCE-UHFFFAOYSA-N	198.178	0.388	0	40	ACAB	
NCC[C@@H]1C[C@H]2CCC[C@@H]2N1	225751799	MLVCHJBYNYVFCR-HLTSFMKQSA-N	154.257	0.866	0	40	ACAB	
Cn1ncc2c1C[C@H]1CC[C@H]2[C@@H]1O	575425250	RZDUGMUJNZKIHU-BRDIYROLSA-N	178.235	0.831	0	40	ACAB	
CC[C@H]([C@@H](O)CCN(C)C)N(C)C	2002106689	IVTAGIPTMFPRGM-ZJUUUORDSA-N	188.315	0.639	0	40	ACAB	
CC[C@@H](O)C(C)(C)N	2046628	NFZHDQFMWNCLMM-RXMQYKEDSA-N	117.192	0.495	0	40	ACAB	
Cn1cc(NC(=O)CCC(=O)O)cn1	2537135	NFNRLQULWIMBHD-UHFFFAOYSA-N	197.194	0.223	0	40	ACAB	in-vitro
O[C@@H]1C[C@H]2CC[C@@H]1O2	3128920	DXJWCIYSWHNWHQ-PBXRRBTRSA-N	114.144	0.299	0	40	ACAB	
CN(C)C[C@@H]1CCCN(C)C1	4962010	GVJZPPQKBCDATF-VIFPVBQESA-N	156.273	0.890	0	40	ACAB	
C[C@H](O)CNCc1ccncc1	5911946	AMSSEAYOHAZSNJ-QMMMGPOBSA-N	166.224	0.552	0	40	ACAB	
CON(C)C(=O)[C@@H]1CCCO1	5922630	GNVRFBMUQOGBRH-LURJTMIESA-N	159.185	0.185	0	40	ACAB	in-vitro
Cc1cccc(NCC(N)=O)c1	5931243	SWKPEZZXYRSNBL-UHFFFAOYSA-N	164.208	0.892	0	40	ACAB	
N[C@@H](c1ccccc1F)[C@H](O)C(=O)O	8700583	UVPUCKXUPWNMOE-YUMQZZPRSA-N	199.181	0.271	0	40	ACAB	
Cc1cc(=O)[nH]c2nn(C)c(C)c12	12397789	RFSFPDSKERYIMM-UHFFFAOYSA-N	177.207	0.878	0	40	ACAB	
COCCNC(=S)NC(C)C	13818768	TUTILAQZVVYREY-UHFFFAOYSA-N	176.285	0.505	0	40	ACAB	
O=Cc1ccc(O)o1	14452868	QVYAWBLDJPTXHS-UHFFFAOYSA-N	112.084	0.798	0	40	ACAB	
CC[C@@H](O)[C@@H](C)C(=O)OC	14491090	DPSANHWICFQPHY-PHDIDXHHSA-N	146.186	0.566	0	40	ACAB	in-vitro
CC(=O)Nn1c(N)nc2ccccc21	17105647	RKIXMFOASYORSF-UHFFFAOYSA-N	190.206	0.709	0	40	ACAB	
CCc1cnc(C)[nH]c1=O	22115018	WCNJJKNTPOYTQD-UHFFFAOYSA-N	138.170	0.641	0	40	ACAB	
O=C(NC1CC1)c1n[nH]cc1Cl	32611214	UBWDDLQBTYZNHK-UHFFFAOYSA-N	185.614	0.955	0	40	ACAB	
CC(=O)[C@H]1CCCNC1=O	34124577	IXDXEOGARZLRRH-ZCFIWIBFSA-N	141.170	0.102	0	40	ACAB	
OC[C@H]1CC(Br)=NO1	34275877	WHYBJMZOIKMVCQ-GSVOUGTGSA-N	180.001	0.476	0	40	ACAB	
Cn1ccnc1-c1ncc[nH]1	34745120	ARMMGWZEBIQBPD-UHFFFAOYSA-N	148.169	0.810	0	40	ACAB	
CCN(C)c1cc(CN)ccn1	37078074	ZZFHGDQHJYINFK-UHFFFAOYSA-N	165.240	0.996	0	40	ACAB	in-vitro
CCN[C@@H](CO)c1cnn(C)c1	38120424	VIJACUOTNFLMQA-QMMMGPOBSA-N	169.228	0.063	0	40	ACAB	
COCCn1cccc(C(=O)O)c1=O	43593287	DYTSLVNBEBOIGG-UHFFFAOYSA-N	197.190	0.193	0	40	ACAB	
CC(C)(C)[C@H]1NCCNC1=O	51925332	SPCDFDAQOUYVTP-LURJTMIESA-N	156.229	0.121	0	40	ACAB	
O[C@H]1CCN(c2nncs2)C1	69967888	UMGACGCOIWQXDB-YFKPBYRVSA-N	171.225	0.109	0	40	ACAB	
Cc1nc(N)c2cccn2n1	82408753	WNZYBEJCEJFTES-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CC1(C)[C@@H](c2n[nH]c(N)n2)[C@H]1C(=O)O	82923655	HBODYXYCTGSNIY-DMTCNVIQSA-N	196.210	0.211	0	40	ACAB	
CC1(C)CNC[C@@H](C(=O)O)C1	84249116	YARRQGKDYDBGSH-LURJTMIESA-N	157.213	0.707	0	40	ACAB	
CO[C@H]1CNCC[C@H]1C	95942575	IQBKJJJAWSBSAH-RQJHMYQMSA-N	129.203	0.631	0	40	ACAB	in-vitro
CN1Cc2cccc(C=O)c2[C@H](O)C1	96171899	JEWQYNORGZAEBQ-SNVBAGLBSA-N	191.230	0.978	0	40	ACAB	
OC[C@H]1[C@H]2OCCC[C@H]12	109155518	HPEMQBFOENIWMH-QYNIQEEDSA-N	128.171	0.404	0	40	ACAB	
Cc1cccc(N(C)N)n1	199550612	BUNMLXOBMBERBQ-UHFFFAOYSA-N	137.186	0.700	0	40	ACAB	
CN(C)c1ccn2nccc2n1	306177407	PJYHLPGBYPXXFW-UHFFFAOYSA-N	162.196	0.795	0	40	ACAB	
O=c1[nH]ccn(C2CCCC2)c1=O	409422682	JMUHOTOAPAQFBG-UHFFFAOYSA-N	180.207	0.652	0	40	ACAB	
N[C]1CCCCNC1	1560407619	UQPXZANMKVLQDV-UHFFFAOYSA-N	113.184	0.251	0	40	ACAB	
COc1ccnc(-n2ccnc2C)n1	1775965666	IUGCVVWJFFUAAZ-UHFFFAOYSA-N	190.206	0.979	0	40	ACAB	
O=C1NC[C@H]1c1ccccc1	401832	FLYOGASEASLVLV-QMMMGPOBSA-N	147.177	0.900	0	40	ACAB	
Cc1ncc(C(=O)O)c(N)n1	1595508	BAHPFHNUYPSRBK-UHFFFAOYSA-N	153.141	0.065	0	40	ACAB	in-vitro
CCOC(CNC(N)=O)OCC	2027651	UYWNYZSQZLOEOU-UHFFFAOYSA-N	176.216	0.054	0	40	ACAB	
CC(C)(C)[C@H]1C(=O)COC1=O	2046319	VXGHAZXYNYEMAQ-LURJTMIESA-N	156.181	0.775	0	40	ACAB	
CC[C@@H](C)NC(=O)CC(C)=O	2545266	CTOICXZEEXECEK-ZCFIWIBFSA-N	157.213	0.880	0	40	ACAB	
Cc1cc(C)c(C(=N)N)c(=O)[nH]1	4203625	DSJVENIALVHCFD-UHFFFAOYSA-N	165.196	0.276	0	40	ACAB	
CCOCCSC(=N)N	4650241	BVMDUHIOGWXDKS-UHFFFAOYSA-N	148.231	0.650	0	40	ACAB	
O=C(O)[C@@H]1C=CC=C[C@H]1C(=O)O	4962652	OYUWHGGWLCJJNP-PHDIDXHHSA-N	168.148	0.514	0	40	ACAB	in-vitro
Cc1cccc(N2NOC(=N)N2)c1	5373188	ADBDTSFFZIYXCJ-UHFFFAOYSA-N	178.195	0.691	0	40	ACAB	
C[C@H]1CO[C@H](C)O1	6037891	ROSFUFIOLRQOON-WHFBIAKZSA-N	102.133	0.768	0	40	ACAB	endogenous,in-man
CC(C)CN1C(=O)CC(=O)NC1=O	6883480	XHBMOOZKVMLXOV-UHFFFAOYSA-N	184.195	0.111	0	40	ACAB	
CCNCCCC(=O)O	19411342	FSCWTVQILXCITB-UHFFFAOYSA-N	131.175	0.461	0	40	ACAB	
CCCCNC(=O)[C@H]1CSCN1	19478997	YZOKOLRCMJYJFW-SSDOTTSWSA-N	188.296	0.565	0	40	ACAB	in-vitro
C[C@H](CN)C(=O)OC(C)(C)C	19738630	ZCDAFFAFDGDAGL-ZCFIWIBFSA-N	159.229	0.923	0	40	ACAB	in-vitro
COCCNCC(C)C	19881222	CUVKEYZZIXTRKC-UHFFFAOYSA-N	131.219	0.878	0	40	ACAB	in-vitro
O=C(O)Cc1cnoc1	20417417	AJCXYOOVQPARJJ-UHFFFAOYSA-N	127.099	0.302	0	40	ACAB	in-vitro
CCOC(=O)[C@H](N)C1CC1	21408129	BESPXVHLGXOILQ-ZCFIWIBFSA-N	143.186	0.287	0	40	ACAB	in-vitro
CCN1CCCNC[C@H]1C	23699248	GSVAAWWZBRXGBU-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
CCCCN1CC[C@@H](N)C1	31996451	WZQVWDRDYHYXBG-MRVPVSSYSA-N	142.246	0.820	0	40	ACAB	
CCONC(C)C	34383526	LOPMOJDYWCHTJL-UHFFFAOYSA-N	103.165	0.936	0	40	ACAB	
NC(=O)c1cc2c(O)cccc2[nH]1	34447600	FVKAZTWEBLUVKJ-UHFFFAOYSA-N	176.175	0.972	0	40	ACAB	
O=C(O)Cc1cccnc1F	35569952	VZQKMRLLUXPSME-UHFFFAOYSA-N	155.128	0.848	0	40	ACAB	
COC(=O)c1cnc(=S)[nH]c1O	39017897	CJYDGJBWZGMCAG-UHFFFAOYSA-N	186.192	0.631	0	40	ACAB	
COC(=O)[C@@H]1c2ccccc2C[C@H]1N	39083683	MMHFVBZUVMSBLR-NXEZZACHSA-N	191.230	0.827	0	40	ACAB	
C1C[C@H]2NCCN[C@@H]2C1	39095702	HIWGVEJBTWMJEP-RNFRBKRXSA-N	126.203	0.100	0	40	ACAB	
CC[C@@H](N)C(C)(C)C(=O)O	39115874	WCQRSICZSNMTGE-RXMQYKEDSA-N	145.202	0.835	0	40	ACAB	
CNC[C@@H](N)CC(C)C	40409043	RUXHHYJZWCQYGH-ZETCQYMHSA-N	130.235	0.579	0	40	ACAB	in-vitro
CCN1CCC[C@H](N2CCNCC2)C1	42321085	OIZUCUKISMTSLS-NSHDSACASA-N	197.326	0.376	0	40	ACAB	
Cc1nc(CC2CCNCC2)no1	42384061	YUNTVXGBYBLEKS-UHFFFAOYSA-N	181.239	0.920	0	40	ACAB	in-vitro
C[C@]1(C(=O)O)CC(F)(F)CN1	59752762	VUQFCVHLMDDEJL-RXMQYKEDSA-N	165.139	0.458	0	40	ACAB	
NC[C@@H](CC(=O)O)C(F)(F)F	82855349	UJSHWEULYXPUCV-GSVOUGTGSA-N	171.118	0.598	0	40	ACAB	in-vitro
COc1cc(O)ccc1CN	83339569	DNNJMMIMFXFRQA-UHFFFAOYSA-N	153.181	0.860	0	40	ACAB	
CC(C)[C@H](N=O)C(=O)O	95079560	MBGQSVGJHSCMFS-BYPYZUCNSA-N	131.131	0.862	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](C)NC1=O	95096551	AUTKYARKJOXHJY-PHDIDXHHSA-N	171.196	0.074	0	40	ACAB	
CC(C)Oc1cc(C(=O)O)cnn1	95096637	XAZVIZRENOFXCX-UHFFFAOYSA-N	182.179	0.962	0	40	ACAB	
CN[C@H](C(N)=O)c1ccccc1F	95619282	MAWHFOKZGZQPDY-QMMMGPOBSA-N	182.198	0.572	0	40	ACAB	
COC(=O)c1cccc2c1CNC2=O	95763619	BMRZRLGPOMISSJ-UHFFFAOYSA-N	191.186	0.717	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@H]1c1ccc(F)cc1	96526116	ZBYRVAMORWQPFU-DTWKUNHWSA-N	194.209	0.666	0	40	ACAB	
O[C@@H]1CCC[C@@H]2CNC[C@H]21	104694026	KYHMFVRVHASKGM-BWZBUEFSSA-N	141.214	0.367	0	40	ACAB	
C[C@@]1(C(=O)O)CC[C@H](N)C1	107454960	SPEYRPPFKLWNOK-CAHLUQPWSA-N	143.186	0.589	0	40	ACAB	
NCc1ccc(O)c(CC(=O)O)c1	144590353	SIKSHTCAMZKGJQ-UHFFFAOYSA-N	181.191	0.478	0	40	ACAB	
C[C@@H]1CNCC[C@@H]1F	215839714	QWGMFAONKCPGHV-RITPCOANSA-N	117.167	0.954	0	40	ACAB	
N[C@@H]1COC[C@@H]1Nc1ccccc1F	218678354	FBWKXDJJDKDRDQ-SCZZXKLOSA-N	196.225	0.964	0	40	ACAB	
CCn1ncc2c1CC[C@H](CN)C2	219562001	NRWLAYIDDCRWNW-QMMMGPOBSA-N	179.267	0.967	0	40	ACAB	
Nc1nc(O)cc(OC2CCC2)n1	253536162	JTDFNLVJNJTRBN-UHFFFAOYSA-N	181.195	0.696	0	40	ACAB	
CCCNC(=O)c1cc(N)nn1CC	408716009	HWNBZUZIVUAUDK-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	
COc1cc(OC)nc(NC(C)=O)n1	528406	WGASZOSYILSZAZ-UHFFFAOYSA-N	197.194	0.452	0	40	ACAB	
O=C1O[C@@H]2CC=C[C@H]1C2	1615914	LEPIIFKETJFCNZ-NTSWFWBYSA-N	124.139	0.878	0	40	ACAB	
CCOC(=O)[C@H]1SCC[C@@]1(C)O	1639265	MWFFELQLOAOZSY-HTRCEHHLSA-N	190.264	0.806	0	40	ACAB	
CCNCCCCNCC	1655632	WHDUKLPCKZTPFY-UHFFFAOYSA-N	144.262	0.986	0	40	ACAB	
COC[C@@H](C)OC[C@H](C)OC(C)=O	2516877	LAVARTIQQDZFNT-SFYZADRCSA-N	190.239	0.990	0	40	ACAB	
C[C@@H]1CN(C)[C@H](C)CC1=O	3882834	VQHHMWWQNKUPKH-RNFRBKRXSA-N	141.214	0.916	0	40	ACAB	in-vitro
OCC1=CC=CC1	5184817	VVBKONZXRFCSIV-UHFFFAOYSA-N	96.129	0.865	0	40	ACAB	
Cc1ccn2c(N)nnc2c1	8616270	BOMGURPAEXSYAI-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	in-vitro
Cc1nc(N)nc(O)c1[C@@H](C)C(=O)O	8743584	UNLZKIKEQJVZEJ-GSVOUGTGSA-N	197.194	0.261	0	40	ACAB	
CCn1cc(C(=O)OC)c(C)n1	12395970	VNSGGDXXYZQRKM-UHFFFAOYSA-N	168.196	0.998	0	40	ACAB	
Nc1ccccc1N1CCNC(=O)C1	17177846	KLAMRDOSRJKISX-UHFFFAOYSA-N	191.234	0.205	0	40	ACAB	in-vitro
CCc1n[nH]c(=O)n1CC	17811212	UEUMMYRZUZKMRI-UHFFFAOYSA-N	141.174	0.154	0	40	ACAB	in-vitro
CC(C)NC(=O)[C@H]1CCCN1	19410682	AUACPLOGXSJUHE-SSDOTTSWSA-N	156.229	0.263	0	40	ACAB	in-vitro
CN[C@@H](Cc1ccccc1)C(N)=O	34211872	PYRTVXRJEYPGJX-VIFPVBQESA-N	178.235	0.302	0	40	ACAB	
COc1ccc(CC(CO)CO)cc1	34599699	PPLPWTINDIVJDC-UHFFFAOYSA-N	196.246	0.839	0	40	ACAB	
CC1(CCN)OCCCO1	38265355	XTNTZIOFZXYZAB-UHFFFAOYSA-N	145.202	0.488	0	40	ACAB	in-vitro
Cc1cc(-n2c(C)c[nH]c2=O)no1	38342136	YAZHJODVVNWBGT-UHFFFAOYSA-N	179.179	0.770	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)[C@H]1CCN1	39088049	KHNFEQCEQIAFES-ZCFIWIBFSA-N	157.213	0.690	0	40	ACAB	
Cc1cc(NC2CCNCC2)ncn1	40727534	XPDSIWFKRJJSHS-UHFFFAOYSA-N	192.266	0.949	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H]2[C@H]1C(=O)O	45070224	COOXWMGUZWYMSO-GUCUJZIJSA-N	168.148	0.204	0	40	ACAB	
C[C@@H]1N=Nc2c(C(N)=O)ncn2C1=O	52509396	HVCFAINNORHGHC-VKHMYHEASA-N	193.166	0.108	0	40	ACAB	
CCOCCCNC(=O)COC	70223368	PWZOZGLPDPPYEU-UHFFFAOYSA-N	175.228	0.176	0	40	ACAB	
Cc1c2ncnc(O)c2nn1C	70453433	GABGVSQCCZTEQK-UHFFFAOYSA-N	164.168	0.377	0	40	ACAB	
Nc1ccc2c(c1)C[C@H](O)C2	74942436	IUYSLZHHPZCKSS-SECBINFHSA-N	149.193	0.728	0	40	ACAB	in-vitro
C[C@@H](c1cnccn1)N(C)CCO	79422306	KUFIDKBWFZGLNE-QMMMGPOBSA-N	181.239	0.462	0	40	ACAB	
CC(=O)N(C(C)C)[C@@H]1CCCNC1	79438139	IJXUOLCEVVGWQT-SNVBAGLBSA-N	184.283	0.995	0	40	ACAB	
NCc1ccn2cnnc2c1	82840068	RJOLOOGTOLNILX-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
CC(=O)N1CCC(C(=N)N)CC1	83428655	JJMRXVXSRQAIFX-UHFFFAOYSA-N	169.228	0.181	0	40	ACAB	in-vitro
COC[C@@H](O)C1(CO)CCC1	96527296	LAXGNIVYACLMIU-SSDOTTSWSA-N	160.213	0.156	0	40	ACAB	
COC[C@@H](O)C1(CO)CCCC1	96527345	IOBJDLDGNMXGKS-MRVPVSSYSA-N	174.240	0.546	0	40	ACAB	
O[C@@H](C(F)F)[C@@H]1CCCO1	98095791	AESSAGFGCBDSMK-CRCLSJGQSA-N	152.140	0.791	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CN[C@H](C)[C@H](C)C1	107457813	YHLSHGMVXWVFQO-PRJMDXOYSA-N	171.240	0.794	0	40	ACAB	
NNCC1CC(F)(F)C1	169277971	WAPWAGBIFQXFOZ-UHFFFAOYSA-N	136.145	0.495	0	40	ACAB	
CNCc1c(N)ncnc1Cl	201802503	UZNDCWSXSMIJMG-UHFFFAOYSA-N	172.619	0.432	0	40	ACAB	
O=C1N[S@](=O)Nc2ccccc21	205392892	YSLBRFGYNJSRDU-GFCCVEGCSA-N	182.204	0.421	0	40	ACAB	
COc1cnc(F)c(O)c1	209811673	KLIJKVHPBURIRJ-UHFFFAOYSA-N	143.117	0.935	0	40	ACAB	
O=c1cc(C(F)F)[nH]c(=O)[nH]1	217587755	JUGVZFBXORDQBK-UHFFFAOYSA-N	162.095	0.001	0	40	ACAB	
Cc1nc(CN2CCC[C@@H](O)C2)co1	306838324	XEPIRXAIJAXXNU-SNVBAGLBSA-N	196.250	0.940	0	40	ACAB	
OC[C@H]1CNC[C@@H]1c1cccnc1	409421932	ACQIJJZLNBZSAY-NXEZZACHSA-N	178.235	0.377	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]1CNC1CC1	685936985	GXHLJBGBTPCMJR-VXNVDRBHSA-N	183.251	0.938	0	40	ACAB	
CN1CC[C@@H](N)CC12CC2	1083803729	ROXFCUUCMUYTKV-SSDOTTSWSA-N	140.230	0.572	0	40	ACAB	
Cc1cc(C)[n+](C)cn1	331043	UCBQNDGJSSCJPO-UHFFFAOYSA-N	123.179	0.523	0	40	ACAB	
CCc1nc(CC(N)=O)cs1	1593003	AKGZWAWDURFIAT-UHFFFAOYSA-N	170.237	0.733	0	40	ACAB	
CC[C@@H]1OC(=O)[C@H](CC)OC1=O	1600482	ISCAXHDGLQCSEG-WDSKDSINSA-N	172.180	0.644	0	40	ACAB	
CCCCNc1c[nH]c(=O)[nH]c1=O	1708098	JCKFOBFVLPJCHJ-UHFFFAOYSA-N	183.211	0.275	0	40	ACAB	biogenic
NC(=O)C1(Br)CCC1	1717777	NWTUHUOQBOFSPL-UHFFFAOYSA-N	178.029	0.789	0	40	ACAB	in-vitro
O=C(O)C(=O)Nc1ccccn1	2571636	RQLBRIIHVJSCTG-UHFFFAOYSA-N	166.136	0.105	0	40	ACAB	in-vitro
O[C@@H]1CO[C@@]2(CCCCO2)[C@@H](O)C1	3845445	RFLIXNYJMWZEMM-CIUDSAMLSA-N	188.223	0.025	0	40	ACAB	
Cc1cc(NCCO)ncn1	4193110	BDABIZXIJHEIHF-UHFFFAOYSA-N	153.185	0.189	0	40	ACAB	
NC(=S)S/C=C/C(=O)O	5201456	XJJLMGSWJWYYOA-OWOJBTEDSA-N	163.223	0.562	0	40	ACAB	
N[C@@H](c1ccc(F)cc1)[C@H](O)C(=O)O	8700592	MGNTZYNDHDKPQD-YUMQZZPRSA-N	199.181	0.271	0	40	ACAB	
CCCCN(C)C(=O)CCN	11755237	ZERVSKAMXGUWTO-UHFFFAOYSA-N	158.245	0.594	0	40	ACAB	
CCSc1nnc(C)c(O)n1	11847488	OJKAJTCYQLOBEY-UHFFFAOYSA-N	171.225	0.998	0	40	ACAB	
CC(C)(N)C(=O)NCc1ccco1	19672368	LQKIWELFXJQMIK-UHFFFAOYSA-N	182.223	0.633	0	40	ACAB	
C[C@H](N)c1cocn1	20417901	MFAOMQZXGBUBMZ-BYPYZUCNSA-N	112.132	0.694	0	40	ACAB	
O=C1OCc2cccnc21	25923854	VIHJMAPRLIOYER-UHFFFAOYSA-N	135.122	0.752	0	40	ACAB	
CCOC(=O)/C=C/Nc1ncccn1	34414689	OTXSCNIZHVZWTL-QPJJXVBHSA-N	193.206	0.965	0	40	ACAB	
Nc1cc2oc(=O)[nH]c2cc1F	34626705	YJMOFMQECPDZKB-UHFFFAOYSA-N	168.127	0.842	0	40	ACAB	
N[C@H]1CC(=O)N(CC(F)(F)F)C1	35679810	KNHGCHDBFYADSW-BYPYZUCNSA-N	182.145	0.108	0	40	ACAB	in-vitro
COC(=O)C[C@H](N)CC(C)C	39135460	LLLSCIXQSDYKEB-SSDOTTSWSA-N	159.229	0.923	0	40	ACAB	
O=C1OCCCN1C1CCNCC1	41054606	UAMPFCXIVPCTCN-UHFFFAOYSA-N	184.239	0.581	0	40	ACAB	
COCCCO[C@H]1CCNC1	42776081	RKTZFZWVACHUCH-QMMMGPOBSA-N	159.229	0.401	0	40	ACAB	
CN1N=C(N)C[C@H]1C(F)(F)F	57347299	HYOAGGSNVZHJHQ-VKHMYHEASA-N	167.134	0.525	0	40	ACAB	
Cn1nc(CN2CCCC2)cc1N	58083964	VRCDKWHGEOTCBH-UHFFFAOYSA-N	180.255	0.598	0	40	ACAB	
C[C@@H](N)[C@@H](C)C(=O)O	67794685	RRWPLOJQTOADRZ-QWWZWVQMSA-N	117.148	0.054	0	40	ACAB	
CNC(=O)CC[C@H](N)C(C)C	72208125	GWIZJCSLRPEODK-ZETCQYMHSA-N	158.245	0.496	0	40	ACAB	
CNC(=O)c1conc1[C@H](N)C(C)C	72208411	YZWAOQPBRBAMGH-SSDOTTSWSA-N	197.238	0.690	0	40	ACAB	
COc1cccc(C(=O)NC2CC2)n1	82299164	MFPYUWYUEHUGBP-UHFFFAOYSA-N	192.218	0.982	0	40	ACAB	
CC(C)(CN)[C@@]1(O)CCCOC1	85920985	SINSWHPDTBKQCH-SECBINFHSA-N	173.256	0.513	0	40	ACAB	
C[C@H]1C[C@@H](N)CN(CCC(=O)O)C1	87042211	BYPGWQVEPDPQQG-JGVFFNPUSA-N	186.255	0.130	0	40	ACAB	
CCCC(=O)OCCOCCO	96503359	JUMZOXDRQCCFOR-UHFFFAOYSA-N	176.212	0.339	0	40	ACAB	
CCS(=O)(=O)C[C@@H](O)C(C)(C)C	96510030	PEEDVFXYVRXJIM-SSDOTTSWSA-N	194.296	0.828	0	40	ACAB	
OC1[C@@H]2CCC[C@@H]1CNC2	100464458	MRDRFUVPXXUBMO-RNFRBKRXSA-N	141.214	0.367	0	40	ACAB	
CC(C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1N2	101783243	IHMXXOFLWPUXSN-IWSPIJDZSA-N	182.267	0.652	0	40	ACAB	
CN1[C@@H]2CC[C@@H]1CC1(CNCCO1)C2	106574160	KJMZPZPZEAQKNB-NXEZZACHSA-N	196.294	0.602	0	40	ACAB	
CCO[C@H]1CN[C@H](C)C1	217849431	QLDIHBWXCOPNQV-RNFRBKRXSA-N	129.203	0.773	0	40	ACAB	
C[C@H]1C[C@](C)(N)C[C@@H]1N	217891310	VCULFWOAEZSESU-ACZMJKKPSA-N	128.219	0.461	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2CC(=O)N(C)[C@H]1C2	225802723	CJEFZYLOPXMVPG-FXQIFTODSA-N	197.234	0.416	0	40	ACAB	
CCCc1nn2c(c1C(=O)O)OCC2	225809461	LUZWORRVBSUXOB-UHFFFAOYSA-N	196.206	0.926	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]43)[C@@H]12	226629362	RUQZYIRKVNGHEL-VMQOHUEUSA-N	189.214	0.327	0	40	ACAB	
CC1(C[C@@H](N)C(=O)O)CCC1	306310970	BMMSEIZQWPNKMW-ZCFIWIBFSA-N	157.213	0.979	0	40	ACAB	
CC1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)C1	614026707	SSVFMKOFKAYGGA-BRPSZJMVSA-N	181.235	0.357	0	40	ACAB	
Nc1nn(C(F)F)cc1C(=O)O	1548918829	JHUSZLZVAJNZSM-UHFFFAOYSA-N	177.110	0.559	0	40	ACAB	
CC(=O)Nc1nncs1	1680368	YOGFGFKRNRQDMF-UHFFFAOYSA-N	143.171	0.497	0	40	ACAB	
CC(=O)NCCn1cccc1	3120915	AINNREVYHRIRIC-UHFFFAOYSA-N	152.197	0.624	0	40	ACAB	
COC(=O)Cc1c(C)nn(C)c1C	4218664	UTZNXPWDFMTEHD-UHFFFAOYSA-N	182.223	0.752	0	40	ACAB	
C=CN1CCOC1=O	5048437	VUEZBQJWLDBIDE-UHFFFAOYSA-N	113.116	0.582	0	40	ACAB	
COc1cccc2c1O[C@@H](CN)C2	5734207	JKKHSDXTQKFASE-MRVPVSSYSA-N	179.219	0.957	0	40	ACAB	
NC(=O)c1cccnc1S	6862809	JWGLQVHQUBWDSP-UHFFFAOYSA-N	154.194	0.469	0	40	ACAB	in-vitro
CC(C)(C)c1nc(CCN)no1	8729402	KHDOXPYPDQYYMF-UHFFFAOYSA-N	169.228	0.868	0	40	ACAB	
CC[C@H](NC)C(=O)O	13346975	CQJAWZCYNRBZDL-BYPYZUCNSA-N	117.148	0.069	0	40	ACAB	biogenic,in-vitro
Nc1ccc2c(n1)OCC2	18532302	FGYUGDJUIJUCJM-UHFFFAOYSA-N	136.154	0.599	0	40	ACAB	
C[C@H]1C[C@H]1CN	19415206	BRWRRWXQMCPPRZ-WHFBIAKZSA-N	85.150	0.601	0	40	ACAB	in-vitro
COC(C)(OC)c1ccn[nH]1	33414754	BYJVQYSFSOVPQM-UHFFFAOYSA-N	156.185	0.875	0	40	ACAB	
Cc1nnc2n1[C@H](C(=O)O)CC2	34075726	PCTUHZHKVNSBPJ-YFKPBYRVSA-N	167.168	0.158	0	40	ACAB	
Nc1cc(C=O)ccn1	35569880	HYZXDNKDMWICDW-UHFFFAOYSA-N	122.127	0.476	0	40	ACAB	
Cn1ncc(Cl)cc1=O	39338611	RNUMDSZAIHARFX-UHFFFAOYSA-N	144.561	0.434	0	40	ACAB	
CC[C@]1(C)O[C@@H]1C(=O)OC	39340083	HTSLJNQJVVFIQA-VDTYLAMSSA-N	144.170	0.727	0	40	ACAB	
Cc1cc(CN[C@H]2CCC[C@H]2O)no1	44724800	IBZXRCTVHOEXMG-VHSXEESVSA-N	196.250	0.986	0	40	ACAB	
Cn1c(=O)oc2ccc(C=O)cc21	49805359	REYHUPOYMVCTTA-UHFFFAOYSA-N	177.159	0.944	0	40	ACAB	
COCCN(C)Cc1ccnc(N)c1	52730152	CCROGNJNLALLND-UHFFFAOYSA-N	195.266	0.742	0	40	ACAB	in-vitro
C[C@H]1CC(N)C[C@@H](C)N1	72206944	IKDRFLLJMCXTOB-MEKDEQNOSA-N	128.219	0.474	0	40	ACAB	
Nc1cncnc1N1CCCC1	75769070	UATGJJKFMXRJQJ-UHFFFAOYSA-N	164.212	0.659	0	40	ACAB	in-vitro
C[C@@H](O)[C@@]1(C)CCCO1	79927407	MBKSTGJPHCKRJC-RNFRBKRXSA-N	130.187	0.936	0	40	ACAB	in-vitro
C[C@@H](CCN(C)C)NC1COC1	82488421	WJVAXMJUNORXKK-QMMMGPOBSA-N	172.272	0.315	0	40	ACAB	
C[C@H](N)[C@H](C)CCO	84377703	ARPFQJSOTZIOMN-RITPCOANSA-N	117.192	0.352	0	40	ACAB	
CCc1n[nH]c2nc[nH]c(=O)c12	89222349	SBLKRCHJFCBGPX-UHFFFAOYSA-N	164.168	0.209	0	40	ACAB	
O=C(O)c1ncn(-c2ccccn2)n1	91356152	HPLFJBWLUZPHFX-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	in-vitro
OC[C@@H]1CC12CCNCC2	95627234	BAOOOTDYBKVUPX-ZETCQYMHSA-N	141.214	0.368	0	40	ACAB	
CCOC(=O)C1[C@H]2CC(O)C[C@@H]12	95835914	UJQGBLCKEKGWPH-XSHWGTKXSA-N	170.208	0.566	0	40	ACAB	
CCO[C@H]1C[C@@H](O)C12CCOCC2	95883298	CHKDSMZFHOZVDI-BDAKNGLRSA-N	186.251	0.953	0	40	ACAB	in-vitro
C1CN2C[C@@H](OCC3CC3)C[C@H]2CN1	96511336	YMCBBSNMXOYLGZ-QWRGUYRKSA-N	196.294	0.459	0	40	ACAB	
C[C@@H]1COCC[C@@H]1C(=O)O	98210251	CNDLZDNFSPMAQH-RITPCOANSA-N	144.170	0.744	0	40	ACAB	in-vitro
O=C(O)C(=O)[C@H](O)c1ccc(O)cc1	100233598	BDOXXTZHQOCVOC-SSDOTTSWSA-N	196.158	0.079	0	40	ACAB	
COC(=O)C(=O)[C@H]1CCCC1=O	100272751	VTYYHQNFQPOVDL-YFKPBYRVSA-N	170.164	0.098	0	40	ACAB	biogenic
CCOC(=O)Nc1cc(O)cc(=O)o1	100934771	VXEBUSRLSSZXMG-UHFFFAOYSA-N	199.162	0.914	0	40	ACAB	
C[C@@H]1C[C@@H]2O[C@@H]2/C=C/[C@H](O)CC(=O)O1	101513760	JCWPVPJYCLLPQL-SCKAFXQUSA-N	198.218	0.396	0	40	ACAB	in-vitro
CC1(C)C[C@@H]1C(=N)N	104656350	GOZCTJIUMDNFPH-SCSAIBSYSA-N	112.176	0.968	0	40	ACAB	
C[C@@]1(c2ccccn2)CNCCO1	108291988	IMVOECFZYYZWJQ-JTQLQIEISA-N	178.235	0.917	0	40	ACAB	
CCOC(=O)[C@]1(C)ON=C(C)O1	218774473	HOQMGQIYBOPBRA-ZETCQYMHSA-N	173.168	0.646	0	40	ACAB	
O=C1NCC[C@H]2C=CC([N+](=O)[O-])=C[C@@H]12	230477769	DMTMLBCHALXLBD-HTRCEHHLSA-N	194.190	0.469	0	40	ACAB	
CCn1ncc([C@@H](C)O)c1N	242495496	GFOLUYQQNWCBOO-RXMQYKEDSA-N	155.201	0.539	0	40	ACAB	
O=Cc1cncc(F)c1O	263615000	ACDQAXPYPRYXIJ-UHFFFAOYSA-N	141.101	0.739	0	40	ACAB	
COc1cccc(OC[C@H](O)CO)c1	868716	PVXJBKOQPCPILX-MRVPVSSYSA-N	198.218	0.427	0	40	ACAB	
O=C1CSC(=O)CS1	1558011	JISRAAJAPNOYFD-UHFFFAOYSA-N	148.208	0.520	0	40	ACAB	
CCCCCOS(=O)(=O)O	1587862	ZIRHAFGGEBQZKX-UHFFFAOYSA-N	168.214	0.996	0	40	ACAB	in-man
O=CO[C@H]1CCC[C@@H]1OC=O	1677855	PKJYGZGNBLPKOM-BQBZGAKWSA-N	158.153	0.254	0	40	ACAB	
CC(=O)O[C@H](C)[C@@H](C)OC(C)=O	2015892	VVSAAKSQXNXBML-PHDIDXHHSA-N	174.196	0.890	0	40	ACAB	
[O-][n+]1ccc(NO)cc1	2447524	YBDYBZNGGJBBIY-UHFFFAOYSA-N	126.115	0.121	0	40	ACAB	
OC(F)(F)[C@@](O)(F)C(F)(F)F	4529512	XZUFJUJMSCHNDB-PVQJCKRUSA-N	184.035	0.792	0	40	ACAB	
N[C@H](C[C@@H]1C=CC=CC1)C(=O)O	4962981	NERHMBQVWZSJPY-HTQZYQBOSA-N	167.208	0.921	0	40	ACAB	
O=C1NC(=O)/C(=C\c2ccncc2)N1	5225000	JFEGQPTZCCZRSJ-FNORWQNLSA-N	189.174	0.262	0	40	ACAB	
C[C@@H](NC(=O)CO)c1ccccc1	11638797	ARRQTQPXBFGMPQ-MRVPVSSYSA-N	179.219	0.856	0	40	ACAB	
OC[C@@H]1CCN(C[C@@H]2CCCO2)C1	11892519	ZTMTWWSBNVUXLH-ZJUUUORDSA-N	185.267	0.480	0	40	ACAB	
C[C@@H]1C[C@H]2CNC[C@@H]2N1C	20285707	MIIAFOPRAQVZDS-CSMHCCOUSA-N	140.230	0.298	0	40	ACAB	
OCc1nnc2ccccn12	24550864	XGHUVYRTYRTXBO-UHFFFAOYSA-N	149.153	0.222	0	40	ACAB	
COC(=O)[C@H](CC(C)C)NC(N)=O	35151595	GKFBVOCPZHEMAF-LURJTMIESA-N	188.227	0.242	0	40	ACAB	
C[C@H]1CC[C@@]1(N)C(=O)O	38301559	OZUDURPARMOLKB-NJGYIYPDSA-N	129.159	0.198	0	40	ACAB	
O=C1CC[C@@H](C(=O)O)CCO1	39066734	VLHJHLUMDKXSPU-RXMQYKEDSA-N	158.153	0.414	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](C(C)C)N1	39104517	ITXOQCOUTIKZIA-SFYZADRCSA-N	171.240	0.936	0	40	ACAB	
COC(=O)[C@@]1(N)CC12CCC2	39135466	FVOGRNQYJSGESU-QMMMGPOBSA-N	155.197	0.431	0	40	ACAB	
C[C@H](N)CCCCO	39284929	OLHAHFKZASPGCF-LURJTMIESA-N	117.192	0.496	0	40	ACAB	
OCCCOCC(F)(F)F	42373915	RARMGHAEERVMCW-UHFFFAOYSA-N	158.119	0.948	0	40	ACAB	in-vitro
CCc1nc([C@H]2CNCCO2)n[nH]1	43705451	RUOBZLJWEMZMRP-ZCFIWIBFSA-N	182.227	0.028	0	40	ACAB	in-vitro
O=S1(=O)[C@H]2CCC[C@@H]1[C@H](O)CC2	44143873	UJHKHCFLDHUSLW-XLPZGREQSA-N	190.264	0.477	0	40	ACAB	
CCOC(=O)c1cn2ncsc2n1	52537283	OUIMDVXCSDZLLB-UHFFFAOYSA-N	197.219	0.968	0	40	ACAB	
CC[C@@H](N)C(C)(C)O	59912000	RJQQAAMUEHNMSQ-RXMQYKEDSA-N	117.192	0.495	0	40	ACAB	
CSC[C@@H](C)CNC(=O)C(=O)O	69016509	ITXDNOIVLNKUBI-YFKPBYRVSA-N	191.252	0.186	0	40	ACAB	
COC(=O)c1cnc2c(c1)CCN2	79065446	YLGUVPMSTABGHT-UHFFFAOYSA-N	178.191	0.836	0	40	ACAB	
O=Cc1cnc2cc(C(=O)O)ccn12	82390688	DJHJGBQQSIXSRV-UHFFFAOYSA-N	190.158	0.845	0	40	ACAB	
Cn1cc([C@@H]2CSCCN2)cn1	82393729	IUFIIULJYKCGLR-QMMMGPOBSA-N	183.280	0.798	0	40	ACAB	in-vitro
Cn1cc(CN)c(-c2ccncc2)n1	82636118	PBOOYQLDZOPMCP-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
O=C(O)[C@@H]1COCCN1CC(F)F	83877272	DBJPPDZFOTXGSE-YFKPBYRVSA-N	195.165	0.037	0	40	ACAB	in-vitro
COc1ccc(C(=O)O)cc1CO	88077372	HTYAMRTYPDITFZ-UHFFFAOYSA-N	182.175	0.886	0	40	ACAB	
CCC1=NN(C)C(=O)C1	100128916	UIARRXNAPPSDFS-UHFFFAOYSA-N	126.159	0.615	0	40	ACAB	
CN(C)[C@H]1C[C@@H](N)C1	100446507	JNMHKIHUTNBSJN-IZLXSQMJSA-N	114.192	0.038	0	40	ACAB	
N[C@]1(C(=O)O)CCCc2cnccc21	104675463	LXFVHZXAUMGPCR-SNVBAGLBSA-N	192.218	0.657	0	40	ACAB	
C[C@H]1CNC[C@H]1F	107263053	HPCFSOFBKLAFII-CRCLSJGQSA-N	103.140	0.564	0	40	ACAB	
Nc1ccc2ncn(CCO)c2c1	223767408	NZLXLBWPWBRATQ-UHFFFAOYSA-N	177.207	0.611	0	40	ACAB	
CCCc1nnc2sc(NN)nn12	226299833	HZZQPABSWSHMBJ-UHFFFAOYSA-N	198.255	0.424	0	40	ACAB	
N[C@H]1CCC[C@@]2(CC=CCOC2)[C@@H]1O	1547139817	MOBYQEJCYHFBBF-HBNTYKKESA-N	197.278	0.821	0	40	ACAB	
C[n+]1ccsc1N	1083872	YGUHKHFHVUKJQH-UHFFFAOYSA-O	115.181	0.155	0	40	ACAB	
CC(C)=C(CO)CO	1714654	DYNYKDIWPROIAO-UHFFFAOYSA-N	116.160	0.307	0	40	ACAB	
O=C1N[C@@H]2CCC[C@H]12	2387067	AXDBIGNYXNSBHV-CRCLSJGQSA-N	111.144	0.285	0	40	ACAB	in-vitro
Cc1cc(OCC(=O)O)no1	4205994	GAMRWZRZSQLJTA-UHFFFAOYSA-N	157.125	0.446	0	40	ACAB	in-vitro
CNCCC(=O)N1CCCC1	5914150	JULDFZJMONRCBR-UHFFFAOYSA-N	156.229	0.218	0	40	ACAB	
NNCc1cn2ccccc2n1	20284512	LOPFVDWXFONKSW-UHFFFAOYSA-N	162.196	0.298	0	40	ACAB	in-vitro
COC(=O)C[C@@]1(O)CN2CCC1CC2	21987016	YKBWECLSUPRXOG-SNVBAGLBSA-N	199.250	0.006	0	40	ACAB	
C[C@@H](O)CNC(=O)Cc1ccccc1	32008674	RIALNNQGLVMWHN-SECBINFHSA-N	193.246	0.726	0	40	ACAB	
C[C@@H]1C[C@H]1C(=O)N1CCN(C)CC1	33018972	DNSBQAGOXBVOPU-RKDXNWHRSA-N	182.267	0.416	0	40	ACAB	
O=C1O[C@H](O)c2c(F)cccc21	34088225	VDEZGLPDQDKMSC-QMMMGPOBSA-N	168.123	0.987	0	40	ACAB	
C1CNCC[C@@H](N2CCOCC2)C1	35270228	GXTOUPLOWMLMMH-JTQLQIEISA-N	184.283	0.461	0	40	ACAB	in-vitro
C[C@@H]1CCCC[C@]1(N)CO	38124441	URNONLWPYLPJGZ-SFYZADRCSA-N	143.230	0.886	0	40	ACAB	
N[C@H]1CC2CCN(CC2)C1	39078737	UALFYMMGEYDHHJ-QMMMGPOBSA-N	140.230	0.429	0	40	ACAB	
OCCNC1=NCCCCC1	40163975	QIMNDLYGKFKNDM-UHFFFAOYSA-N	156.229	0.541	0	40	ACAB	
CCC(=O)CCC(=O)OC	43368561	FOGHPENQGFYWSI-UHFFFAOYSA-N	144.170	0.919	0	40	ACAB	
CCNC(=O)[C@H](N)CCSC	62725437	YZQGVSFQPLMCPI-ZCFIWIBFSA-N	176.285	0.203	0	40	ACAB	
Nc1cnccc1O[C@@H]1CCOC1	82452687	MGJWZOJFVCQMEK-SSDOTTSWSA-N	180.207	0.832	0	40	ACAB	
CC(C)[C@@]1(O)CCCNC1	82462218	VCEXLAUZOSTXSQ-MRVPVSSYSA-N	143.230	0.757	0	40	ACAB	
NCC1(c2ccon2)CC1	82837164	DCRPRZCTJBNXFY-UHFFFAOYSA-N	138.170	0.665	0	40	ACAB	
CCN(CC)C(=O)c1nn(C)cc1N	83744703	USSGEPZDLUABBS-UHFFFAOYSA-N	196.254	0.484	0	40	ACAB	
C[C@@H]1CC[C@H]1CN	85632493	IAYACHHAXQZZTQ-RITPCOANSA-N	99.177	0.991	0	40	ACAB	
C[C@@H](N)[C@H]1CCCCO1	95218357	ZAZPZBYFJCQFDP-RNFRBKRXSA-N	129.203	0.903	0	40	ACAB	in-vitro
COc1cc[nH]c(=O)c1C(C)=O	95773808	IAOHOWVRPUXJBG-UHFFFAOYSA-N	167.164	0.586	0	40	ACAB	
CCOC(=O)[C@@H]1CCNC(=O)CC1	95883754	BHJUKJJFFYENMQ-ZETCQYMHSA-N	185.223	0.466	0	40	ACAB	in-vitro
Nc1cnc2n[nH]c(C(=O)O)c2c1	96320728	OAUQEPCCKKOLPS-UHFFFAOYSA-N	178.151	0.238	0	40	ACAB	
OC[C@H]1C[C@H]1CN1CCCC1	96509337	WPYBEZMKMDTWEN-DTWKUNHWSA-N	155.241	0.711	0	40	ACAB	
O=C1[C@H]2[C@@H]3[C@@H]4[C@@H]2[C@H]2C[C@H]4[C@@H]([C@@H]3O)[C@H]12	102233129	JNVWBGCXBWEFQC-HTFGPFAMSA-N	176.215	0.304	0	40	ACAB	
CC[C@@]1(C)C[C@H]1C(N)=O	104586736	GTSKVWYFRKYSOD-FSPLSTOPSA-N	127.187	0.908	0	40	ACAB	
CON(C)C(=O)[C@@H]1CO[C@H](C)C1	162164713	ITPFCZLMPHHVBX-RQJHMYQMSA-N	173.212	0.431	0	40	ACAB	
CC1CCN(C(=N)CO)CC1	168971905	AJNZSEOFROFTIW-UHFFFAOYSA-N	156.229	0.688	0	40	ACAB	
O=c1[nH]c2cc3c(cc2o1)OCO3	212788540	DKQUNGJAFWMZLD-UHFFFAOYSA-N	179.131	0.850	0	40	ACAB	
N[C@H]1CCN(CC2CC2)C[C@H]1F	242390268	AHTGVBAWNVPESA-BDAKNGLRSA-N	172.247	0.768	0	40	ACAB	
CCCN1C[C@H]2C[C@H]1CN2	306655902	IVGISBPGQHDBSI-SFYZADRCSA-N	140.230	0.443	0	40	ACAB	
OC[C@H]1CNC[C@H]1c1cccnc1	409421935	ACQIJJZLNBZSAY-ZJUUUORDSA-N	178.235	0.377	0	40	ACAB	
CC/C=C/[C@@H](O)[C@H](CO)N(C)C	2060993770	QAQYUSGFLMINRN-VFPASMGPSA-N	173.256	0.236	0	40	ACAB	
C[n+]1cccc2c1-c1c(ccc[n+]1C)C2	1584641	QAQFSMGTEHVZGE-UHFFFAOYSA-N	198.269	0.907	0	40	ACAB	
O=C(O)/C=C/C(=O)Nc1ccccn1	1703830	GQYYIMWMAHTMMR-SNAWJCMRSA-N	192.174	0.661	0	40	ACAB	in-vitro
CC(=O)C[C@H](O)C(C)C	1730611	BXQODTBLKZARFD-ZETCQYMHSA-N	130.187	0.982	0	40	ACAB	
CC1=N[C@H](N)C(=O)Nc2ccccc21	4203223	PITUAPRXFLAHJW-VIFPVBQESA-N	189.218	0.733	0	40	ACAB	
CC1(C)C[C@@H](O)[C@@H]2O[C@@H]2C1	5706438	OFYFZVMSDXIGBY-QYNIQEEDSA-N	142.198	0.935	0	40	ACAB	
CC(C)C[C@@H]1NC(=S)N(C)C1=O	5760057	HUATVCMZVINTLH-LURJTMIESA-N	186.280	0.748	0	40	ACAB	biogenic
COCCNCc1cn(C)nc1C	11920324	LDKHTUQSNJBXJI-UHFFFAOYSA-N	183.255	0.465	0	40	ACAB	
CCCCN(C)C(=O)[C@H](C)N	11958005	IKLFKVPBJUMSHQ-ZETCQYMHSA-N	158.245	0.592	0	40	ACAB	
CC(C)[C@@H](O)C(F)(F)C(=O)O	17485920	RPDGATXUWOOFSA-SCSAIBSYSA-N	168.139	0.723	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c([C@H]2CCCNC2)n1	19118189	LYHHOFKJUMPEBV-QMMMGPOBSA-N	193.250	0.545	0	40	ACAB	
COc1ncccc1C(N)=S	19511450	WOJRRQJVEUOFHM-UHFFFAOYSA-N	168.221	0.724	0	40	ACAB	in-vitro
CN(C)c1nccc(C2CNC2)n1	19686548	JVJUAOUEMOXSKZ-UHFFFAOYSA-N	178.239	0.229	0	40	ACAB	
N[C@@H](CNCc1ccccc1)C(=O)O	19943144	GBGMJYPWCZYLAW-VIFPVBQESA-N	194.234	0.188	0	40	ACAB	
COC(=O)[C@H](C)N(C)C	22122920	YQALCVILRBWLNX-YFKPBYRVSA-N	131.175	0.110	0	40	ACAB	
CC[C@H](O)OC	33649238	LHENQXAPVKABON-SCSAIBSYSA-N	90.122	0.361	0	40	ACAB	
N[C@H]1CCC[C@@H](CC(=O)O)C1	34156953	BZFFVCNZMXNODA-RQJHMYQMSA-N	157.213	0.979	0	40	ACAB	
CCCCNC(=O)N[C@@H](C)CO	35609476	JXGGDFGXCZEOEY-ZETCQYMHSA-N	174.244	0.467	0	40	ACAB	
NC[C@H](N)c1c(F)cccc1F	35677065	UXHWVPQAZDPIPR-ZETCQYMHSA-N	172.178	0.923	0	40	ACAB	
C=Cc1cnc(N)nc1	39052635	LUYOMLHOURXTCL-UHFFFAOYSA-N	121.143	0.702	0	40	ACAB	
CCNCC1CCN(C)CC1	44515808	HWZLTDTXMVDKSU-UHFFFAOYSA-N	156.273	0.938	0	40	ACAB	
CC(=O)NCc1ccc(N(C)C)nc1	48326019	HRZVSXXHVKRZJJ-UHFFFAOYSA-N	193.250	0.784	0	40	ACAB	
Cn1cnnc1S[C@@H]1CCNC1	51783986	YPMXFMMXGGCDDI-ZCFIWIBFSA-N	184.268	0.269	0	40	ACAB	
c1c(N2CCNCC2)n[nH]c1C1CC1	62669873	BEIZNDOIXVPSTJ-UHFFFAOYSA-N	192.266	0.697	0	40	ACAB	
Cc1cnc(N2CCCNCC2)nc1	63048167	ZKNGIGSPDDCUAY-UHFFFAOYSA-N	192.266	0.585	0	40	ACAB	
Cn1ccnc1CC(=O)C1CC1	70131168	UTVJSJRJEHHANG-UHFFFAOYSA-N	164.208	0.942	0	40	ACAB	
O=C(O)c1ccn(-c2ccccn2)n1	70651376	BKWTUCBUSLAMGU-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	
O=C(O)c1c(O)ccc2nc[nH]c12	85388643	ARPZAVQSNDQBBK-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	
Nc1cncnc1NC1CC1	86919006	IILBMASNFBVKTC-UHFFFAOYSA-N	150.185	0.633	0	40	ACAB	
O=C1N[C@@]2(CCCNC2)CCO1	95628922	ZFHMIJFABNRRBE-QMMMGPOBSA-N	170.212	0.239	0	40	ACAB	
COC(=O)[C@H]1CCCn2cnnc21	96509916	YMUWKQMZRXVJPW-LURJTMIESA-N	181.195	0.329	0	40	ACAB	
O=C(O)[C@@]1(O)C[C@H]2CC[C@H]1C2	100044757	NLJMUWHNMKOGBO-VMHSAVOQSA-N	156.181	0.622	0	40	ACAB	
COC(=O)c1c[nH]c(C(=O)O)c1	108265275	JCTBYJHKFAEBLL-UHFFFAOYSA-N	169.136	0.500	0	40	ACAB	
CCOC1(CC(=O)O)COC1	259753298	OLXJHDQSTQSHSU-UHFFFAOYSA-N	160.169	0.267	0	40	ACAB	
COc1cccc2cnn(C)c(=O)c12	888088149	WKQHATLJKYSCIF-UHFFFAOYSA-N	190.202	0.942	0	40	ACAB	
O=C1N(C2CC2)C(=O)C23CC(CN12)C3	925065005	KBCPHPKPWWPMMX-UHFFFAOYSA-N	192.218	0.575	0	40	ACAB	
CCCn1ccc(=NN)[nH]1	2032923035	RHFOFNSTVCIXNG-UHFFFAOYSA-N	140.190	0.001	0	40	ACAB	
COCc1nnc(NC(C)=O)s1	249675	WAFDOCQYHNCLIC-UHFFFAOYSA-N	187.224	0.643	0	40	ACAB	
CSc1nnc2[nH]nc(C)c2n1	1013219	YYHYJRPYVRQKHO-UHFFFAOYSA-N	181.224	0.778	0	40	ACAB	
NOCc1ccccc1CON	1713186	UCGXFUMZBITAEO-UHFFFAOYSA-N	168.196	0.467	0	40	ACAB	
CCNC(=O)CCCC(=O)OC	1761858	QXNUIPDGNKSJEN-UHFFFAOYSA-N	173.212	0.466	0	40	ACAB	
COC(=O)O[C@@H](C)C(=O)OC	1871136	YYQQVTLVYLTGPR-BYPYZUCNSA-N	162.141	0.331	0	40	ACAB	
CCCCN(C[C@@H](C)O)C[C@@H](C)O	2508064	UMXUEZVHHYJJQP-NXEZZACHSA-N	189.299	0.850	0	40	ACAB	
O=C(O)C[C@H]1CCC(=O)O1	3649505	BWEICTHJUIJQPH-SCSAIBSYSA-N	144.126	0.167	0	40	ACAB	endogenous,in-man
CCOc1nc(N)nc(N)c1N=O	4353692	VUTARFHXVDMWDZ-UHFFFAOYSA-N	183.171	0.438	0	40	ACAB	
Cc1ncc(N)n1C	5116468	CNBBPEZNHKKEKJ-UHFFFAOYSA-N	111.148	0.311	0	40	ACAB	
C[C@H]1C[C@H](C)[C@H](O)C[C@@H]1O	5276235	WGXSWJYIAWIGBQ-DKXJUACHSA-N	144.214	0.774	0	40	ACAB	
CSc1nc(C)cc(NCCO)n1	11849570	JUILMOAIAHXNNE-UHFFFAOYSA-N	199.279	0.911	0	40	ACAB	
Nc1ccnn1CC(F)F	12396453	MMXDSDQGLBYPMG-UHFFFAOYSA-N	147.128	0.730	0	40	ACAB	
CC(C)(C)NC(=O)CNC1CC1	19281687	WERALOZGZHBQHD-UHFFFAOYSA-N	170.256	0.653	0	40	ACAB	
COCCOCCCC(=O)O	19486271	KAPBHHXFLZBNTF-UHFFFAOYSA-N	162.185	0.514	0	40	ACAB	in-vitro
CNCc1ccc(C(N)=O)cc1	19806421	SHUXPGPTJHNZOB-UHFFFAOYSA-N	164.208	0.505	0	40	ACAB	
O=C(O)[C@H](OCCO)c1ccccc1	19870483	ALEKWBAKIIJRHZ-SECBINFHSA-N	196.202	0.821	0	40	ACAB	
CC[C@H](CO)NC1CCN(C)CC1	20194490	PIRFADWIPKFWCI-SECBINFHSA-N	186.299	0.441	0	40	ACAB	
C[C@H]1CCCN(C(=O)CCN)C1	22220772	TXTHAPFQRXUSHF-QMMMGPOBSA-N	170.256	0.594	0	40	ACAB	
CC(=O)N1CCC[C@@]2(CCCNC2)C1	33426574	RLODBZHKCIMPMO-LLVKDONJSA-N	196.294	0.999	0	40	ACAB	
NS(=O)(=O)c1cnc(Cl)s1	35356460	UHNIBSBQJZVNAI-UHFFFAOYSA-N	198.656	0.444	0	40	ACAB	in-vitro
Cn1c(C(F)(F)F)n[nH]c1=O	38251199	OBKUFPKPQLWJHJ-UHFFFAOYSA-N	167.090	0.127	0	40	ACAB	
CCOC(=O)[C@@]12C[C@@H]1CCN2	39057788	FVXMHPBISAMATP-POYBYMJQSA-N	155.197	0.302	0	40	ACAB	in-vitro
COc1ccccc1CC(CO)CO	39117523	ZTCWCPDTMXDOPY-UHFFFAOYSA-N	196.246	0.839	0	40	ACAB	
CCOC(=O)c1cc(C)n[nH]c1=O	40448017	HSFDJZRPWZNKDX-UHFFFAOYSA-N	182.179	0.255	0	40	ACAB	
CCn1cc(Cl)nc(NN)c1=O	62714165	ZTOKOCMALDDKPW-UHFFFAOYSA-N	188.618	0.202	0	40	ACAB	
FC(F)(F)[C@H]1CCNC=N1	68592252	GTTQXDRJBBZUDK-SCSAIBSYSA-N	152.119	0.939	0	40	ACAB	
c1cc([C@@H]2CCNC2)ncn1	69638766	XRQBVGZNIDPBSF-SSDOTTSWSA-N	149.197	0.554	0	40	ACAB	
Cn1cc2c(n1)CC[C@@H]2C(=O)O	74338324	OOVLWAZKVXSRRJ-YFKPBYRVSA-N	166.180	0.535	0	40	ACAB	
C1CO[C@@H]([C@H]2CNCCO2)C1	74942007	CVLNFOCRCHIYQR-HTQZYQBOSA-N	157.213	0.154	0	40	ACAB	in-vitro
CCc1nc2c(o1)CNCC2	76589396	WXJDVIIDVHCKPG-UHFFFAOYSA-N	152.197	0.883	0	40	ACAB	
OCc1cnc2nc[nH]c2c1	80441786	NENVDBFDYHORDZ-UHFFFAOYSA-N	149.153	0.450	0	40	ACAB	in-vitro
CC(C)C[C@H](N)CCO	82411028	ISULOSAJSWGBQR-SSDOTTSWSA-N	131.219	0.742	0	40	ACAB	
Cc1ccc(-n2nnnc2N)cc1C	86456702	XNHHDTZIEIMWSD-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	
Cc1nn(-c2ccccn2)nc1N	89262599	QNDHGZOLTBHPSQ-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
COc1nccc(N)c1C	95935203	RLHJQLRYCNBQLL-UHFFFAOYSA-N	138.170	0.981	0	40	ACAB	
C1C[C@]2(CN1)C[C@H](OCC1CC1)CO2	96219972	OULBQORWMHQAEZ-WDEREUQCSA-N	197.278	0.934	0	40	ACAB	
COCCn1ccc([C@@H](C)N)n1	96524127	NNENHHRKQQORBS-SSDOTTSWSA-N	169.228	0.549	0	40	ACAB	
CN1CC[C@](F)(C(=O)O)C1	108281814	HGHVYINZHLJYJA-ZCFIWIBFSA-N	147.149	0.115	0	40	ACAB	
Nc1cnccc1C(=O)c1ncc[nH]1	199711140	CDEXKFSTTWDWJO-UHFFFAOYSA-N	188.190	0.618	0	40	ACAB	
CCOC[C@@H]1CNCc2c1cnn2C	306141887	WJBKXSMNPOQHKH-QMMMGPOBSA-N	195.266	0.643	0	40	ACAB	
CNc1nc(CC(C)=O)ns1	109913	OAGMZNVAKMLSPP-UHFFFAOYSA-N	171.225	0.711	0	40	ACAB	in-vitro
O=C(O)CC1(O)CCCC1	1599855	DBPKXKVVVZWLEI-UHFFFAOYSA-N	144.170	0.766	0	40	ACAB	
CC(C)(C)NC(=O)NCCN1CC1	1667828	WGIXDXUWJBKART-UHFFFAOYSA-N	185.271	0.400	0	40	ACAB	
CCC(=O)N[C@H](C(=O)O)C(C)C	3650725	ONFCFBRYSUZTJY-ZETCQYMHSA-N	173.212	0.622	0	40	ACAB	
CN(C)C(=N)Cl	5508944	AAIJIFVGZFZMOW-UHFFFAOYSA-N	106.556	0.722	0	40	ACAB	
CNC(=O)C(=O)N[C@H]1CCCC[C@H]1C	8221979	ZDCNECAFCITFQJ-SFYZADRCSA-N	198.266	0.427	0	40	ACAB	
CCCC[C@H](NC(N)=O)C(=O)O	13537038	CRTBNFJSWPZSQM-YFKPBYRVSA-N	174.200	0.298	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CSC(C2CC2)=N1	13577354	YCFLERREGSMAGS-YFKPBYRVSA-N	171.221	0.995	0	40	ACAB	
C[C@H]1CC(=O)N(C)C1	15021451	AXSSJSFXWMOTEN-YFKPBYRVSA-N	113.160	0.485	0	40	ACAB	in-vitro
Cc1cnc2c(c1)CNC2	18531845	AEJWFLWIRMSATK-UHFFFAOYSA-N	134.182	0.993	0	40	ACAB	
C[C@H](N)[C@@H](N)CCCCCC(=O)O	19364247	KCEGBPIYGIWCDH-YUMQZZPRSA-N	188.271	0.696	0	40	ACAB	in-vitro,metabolite
CC[C@H](C)NC(=O)[C@@H]1CSCN1	19470487	XUTIPTGGKMYYIK-BQBZGAKWSA-N	188.296	0.564	0	40	ACAB	in-vitro
CNCCN1C[C@H](C)O[C@@H](C)C1	20071783	ZAMMKCCLXWJERE-IUCAKERBSA-N	172.272	0.315	0	40	ACAB	
CNC(=O)/C=C(\NC)c1ccccc1	20328869	XZWWLPCEKXAQOW-NTMALXAHSA-N	190.246	0.993	0	40	ACAB	
COc1nn(CC(F)F)cc1N	20348918	SEGREMNAYUABCE-UHFFFAOYSA-N	177.154	0.739	0	40	ACAB	
NN[C@H]1CCN(Cc2ccccc2)C1	20596095	RRMYEVSAFFPAEV-NSHDSACASA-N	191.278	0.724	0	40	ACAB	
C[C@@H]1CNC[C@@H](CC(=O)O)C1	21986786	CZAGFABDQYANOX-NKWVEPMBSA-N	157.213	0.707	0	40	ACAB	
CC[C@H](OC)C(=O)OC	22123272	UJBNVYLBVGMXPI-YFKPBYRVSA-N	132.159	0.584	0	40	ACAB	
CC(C)N(C)C(=O)CCC(=O)O	22209447	DVYCMKHWPGTXSP-UHFFFAOYSA-N	173.212	0.718	0	40	ACAB	
CCOC(=O)/C=C/CN(C)C	33975189	NQGDOVGPZYTTCH-AATRIKPKSA-N	157.213	0.667	0	40	ACAB	
Cc1ccc2oc(=O)[nH]c2n1	34075523	OZQRYZQZCLRDEC-UHFFFAOYSA-N	150.137	0.825	0	40	ACAB	
COc1ccccc1C(=O)CO	34518973	ZUHXADCMYFAQEY-UHFFFAOYSA-N	166.176	0.870	0	40	ACAB	
C[C@@](N)(CO)c1cccc(O)c1	38124574	NDGQNHQZSMXHET-SECBINFHSA-N	167.208	0.558	0	40	ACAB	in-vitro
C[C@@]1(O)CCC[C@H]1N	39224691	KKBCPZUWBKCECT-PHDIDXHHSA-N	115.176	0.249	0	40	ACAB	
CC1(C)CNCC(C)(C)N1	39270110	ADVWVIQNAOXLCV-UHFFFAOYSA-N	142.246	0.736	0	40	ACAB	in-vitro
CC(C)[C@@](C)(N)CO	39952048	NDBACGDBUINENU-LURJTMIESA-N	117.192	0.352	0	40	ACAB	in-vitro
C=CC(=O)NCCn1ccnc1	41051008	KQGHSUVNDIIIFI-UHFFFAOYSA-N	165.196	0.185	0	40	ACAB	
CSCC(=O)Nc1ccn(C)n1	48343960	IYTBNMQLZOBXMJ-UHFFFAOYSA-N	185.252	0.722	0	40	ACAB	
CC(C)(C)c1nnc2n1CCNC2	53709721	RDSADDHILQXZRH-UHFFFAOYSA-N	180.255	0.679	0	40	ACAB	in-vitro
CN1CCC[C@H](CO)CC1	57354214	UAWKLTPGTRJWOI-QMMMGPOBSA-N	143.230	0.711	0	40	ACAB	
CCCn1ccnc1C(=O)O	69900567	UYQIJWNHWBWSBU-UHFFFAOYSA-N	154.169	0.991	0	40	ACAB	
CCC[C@@H]1CCC(=O)NC1=O	69947479	JFKNKVHSXORHEN-ZCFIWIBFSA-N	155.197	0.839	0	40	ACAB	in-vitro
O[C@H]1CCCN(c2ncc(F)cn2)C1	72203018	MBURRBNJSYSAMU-QMMMGPOBSA-N	197.213	0.577	0	40	ACAB	
O=C1CNc2ncccc2CN1	72226602	UEWFRJPQCMSYDP-UHFFFAOYSA-N	163.180	0.123	0	40	ACAB	
CC(=O)N1C[C@H]2NCCCC[C@@H]2C1	77010487	DSIBUSHANFBFHH-NXEZZACHSA-N	182.267	0.607	0	40	ACAB	
COC[C@@H]1CCCCN1CCO	79391954	DQEQELVEKSTRIF-VIFPVBQESA-N	173.256	0.480	0	40	ACAB	
CS(=O)(=O)C1C[C@@H]2CC[C@H](C1)N2	95725443	USSLFBOSDUOAFD-DHBOJHSNSA-N	189.280	0.314	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2CC[C@@H]1O2	100503223	UYMKMUZNHJKUQB-ACZMJKKPSA-N	156.181	0.727	0	40	ACAB	
O=C(CO)[C@H]1C[C@@H]2CC[C@@H]1C2	104235870	JNYDFCWVCLIBDF-PRJMDXOYSA-N	154.209	0.984	0	40	ACAB	
CN1CCCC=C1C(=O)O	104694525	QGOWUMSQTRQQIZ-UHFFFAOYSA-N	141.170	0.681	0	40	ACAB	
O=c1[nH][nH]c2c1[C@H]1CCC[C@](O)(C2)C1	217618396	IYSDURCGAGUCMM-QUBYGPBYSA-N	194.234	0.648	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@H]2CCC[C@@H]21	225673033	KARONYXSIZOSBJ-PRJMDXOYSA-N	169.224	0.849	0	40	ACAB	
CN1CCCN([C@H]2CCC[C@@H]2O)CC1	226277255	LHHBXEOFABPUQJ-QWRGUYRKSA-N	198.310	0.537	0	40	ACAB	
CC(C)O[C@H]1C[C@H](N)C1	238203827	QSYRQGYQALOVOO-KNVOCYPGSA-N	129.203	0.901	0	40	ACAB	
CN(C)[C@H]1CCNCC1(F)F	584645730	DLWKJRPXEVJOQR-LURJTMIESA-N	164.199	0.545	0	40	ACAB	
O=C(N[C@@H]1CC[C@H]1O)C1CCOCC1	585297990	NOFIMTBXPGEHNZ-RKDXNWHRSA-N	199.250	0.053	0	40	ACAB	
OC1CN(c2cc(C3CC3)ncn2)C1	606263569	WKMMEEBTYMNZKL-UHFFFAOYSA-N	191.234	0.535	0	40	ACAB	
CO[C@@H]1C[C@@H]2CNC[C@@H]2C1	616568864	HOSINEZWSMJVLU-RNLVFQAGSA-N	141.214	0.631	0	40	ACAB	
c1cc(-c2nn[nH]n2)ccn1	336525	JMILUUVWLRKJFB-UHFFFAOYSA-N	147.141	0.262	0	40	ACAB	in-vitro
Cc1nc2cnc(N)nc2nc1C	489576	QDEJQTTZZROSHU-UHFFFAOYSA-N	175.195	0.619	0	40	ACAB	
NC(=O)CCCCCCCC(N)=O	1621154	FJXWKBZRTWEWBJ-UHFFFAOYSA-N	186.255	0.688	0	40	ACAB	
Cn1ncc2c(N3CC3)ncnc21	1668439	KNCBNXOPWSBQKU-UHFFFAOYSA-N	175.195	0.183	0	40	ACAB	
O=C1OCCN(c2ccccc2)C1=O	2521636	GFYYMNWPWAZLOM-UHFFFAOYSA-N	191.186	0.576	0	40	ACAB	in-vitro
Cc1n[nH]c(-c2c[nH]nc2N)n1	4342577	BKEIWYMHCYOIRJ-UHFFFAOYSA-N	164.172	0.085	0	40	ACAB	
NCCCCN1C(=O)CSC1=O	4545123	NDVCULYQRPVLGL-UHFFFAOYSA-N	188.252	0.421	0	40	ACAB	in-vitro
CN(C)/C=C\C(=O)O	17021822	NKNBYFBSHOGEKE-ARJAWSKDSA-N	115.132	0.146	0	40	ACAB	
NCCNC1CCCC1	19364305	PBGOLOVCXMHOLG-UHFFFAOYSA-N	128.219	0.477	0	40	ACAB	in-vitro
C[C@H]1CCCN(C(=O)CN)C1	19505029	FTQDJJNFBVZHEN-ZETCQYMHSA-N	156.229	0.204	0	40	ACAB	
O=C(O)c1cccnc1-n1cnnc1	19737413	CHBXRXHJEHBOAJ-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
CCCNC(=O)[C@H](C)NC1CC1	20315328	JTDCNICFPDRFTN-ZETCQYMHSA-N	170.256	0.653	0	40	ACAB	
C[C@@H](N)c1ncco1	20417885	CWJDVDQXFIORGV-SCSAIBSYSA-N	112.132	0.694	0	40	ACAB	in-vitro
CCOC(=O)[C@@H](N)C1CC1	21408125	BESPXVHLGXOILQ-LURJTMIESA-N	143.186	0.287	0	40	ACAB	in-vitro
C[C@H](N)CCN1C[C@H](C)O[C@H](C)C1	22169955	KXDWRBIAWWLYMN-LPEHRKFASA-N	186.299	0.833	0	40	ACAB	
C1CN[C@@H]2CCC[C@H]2NC1	24513126	ZEYLCXHQMKGZCD-HTQZYQBOSA-N	140.230	0.490	0	40	ACAB	
Cc1nc2cnccn2n1	32170577	PRRJKUPWAKHCOO-UHFFFAOYSA-N	134.142	0.433	0	40	ACAB	
Cc1nn(C)c2[nH]c(=O)c(C=O)cc12	33419674	UMYXYUIVINOSDV-UHFFFAOYSA-N	191.190	0.383	0	40	ACAB	
CCOCCNC1CCN(C)CC1	35098333	RSWIPGPHRNESQA-UHFFFAOYSA-N	186.299	0.707	0	40	ACAB	
Nc1cc2c(cc1O)NC(=O)CC2	35356229	QDNCCOFTKUHHIA-UHFFFAOYSA-N	178.191	0.859	0	40	ACAB	
NC[C@H](N)c1cccnc1	35677026	CTKJUTDXTONKIW-ZETCQYMHSA-N	137.186	0.040	0	40	ACAB	
COC(=O)c1c[nH]c(C(=O)OC)c1N	38220956	VFKYODDQOZLTQL-UHFFFAOYSA-N	198.178	0.170	0	40	ACAB	in-vitro
O=C(O)[C@@H]1[C@H]2C(=O)CC[C@@H]12	38303189	JUIOQBDYJXJVSZ-PUFIMZNGSA-N	140.138	0.296	0	40	ACAB	
CNC[C@@H]1CCCN(C(C)=O)C1	40595667	LSJBVUPDMVAYCF-VIFPVBQESA-N	170.256	0.464	0	40	ACAB	
C[C@@H](N)c1nc2ccncc2[nH]1	45820796	LELHMZWBGIPGMK-RXMQYKEDSA-N	162.196	0.978	0	40	ACAB	
CC[C@]1(O)CCNC1	62716689	RDCBTTNCVVAZEK-LURJTMIESA-N	115.176	0.121	0	40	ACAB	in-vitro
CC(C)N[C@H]1CCNC1	62963620	FUOPYXYKWKCPLR-ZETCQYMHSA-N	128.219	0.346	0	40	ACAB	
COc1cc(F)cc([C@@H](N)CO)c1	72197525	NAZAQFAQNOECEK-VIFPVBQESA-N	185.198	0.826	0	40	ACAB	
O=C(O)Cc1ccc2[nH]c(=O)[nH]c2c1	82588531	OAFRCZCYWOFYGI-UHFFFAOYSA-N	192.174	0.483	0	40	ACAB	in-vitro
C[C@@H]1CC[C@@H](CN)O1	88141224	QVDZSYSWFHRVRU-RITPCOANSA-N	115.176	0.513	0	40	ACAB	in-vitro
O=C(O)c1cccnc1OC1COC1	96526644	DSQALOOIJMQJDT-UHFFFAOYSA-N	195.174	0.557	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CCC[C@H](C1)C(=O)N2	103709300	BCWBCPVTLOQGTO-GJMOJQLCSA-N	197.234	0.766	0	40	ACAB	
O=C1C2[C@H]3C4C5C6C4[C@H]2[C@@H]6C1[C@@H]53	104949977	ZNUXRCNANKUIEX-RQAZAXQUSA-N	158.200	0.799	0	40	ACAB	
O=C(O)c1ccc2c(n1)NCC2	107120300	MFOQETUCSVDXID-UHFFFAOYSA-N	164.164	0.748	0	40	ACAB	
O=C1C=N[C@H]2CCCC[C@H]2N1	143281586	LHRGOVPAWZDMDA-NKWVEPMBSA-N	152.197	0.498	0	40	ACAB	
CCN[C@@H]1CCC[C@@H]1N	164894344	DNUCHOPBDSEFEO-NKWVEPMBSA-N	128.219	0.476	0	40	ACAB	
Cc1cc(C(=O)C(O)O)ccc1F	167924535	MRVOZWOFNZVNCA-UHFFFAOYSA-N	184.166	0.628	0	40	ACAB	
NCc1ccnc(N2CCCC2=O)c1	213485441	AUIVOWSBHKYIOE-UHFFFAOYSA-N	191.234	0.667	0	40	ACAB	
COC(=O)[C@H]1CCO[C@@H]1C(F)F	217643534	BEGLURATSGTIAO-WHFBIAKZSA-N	180.150	0.830	0	40	ACAB	
COC(=O)[C@H]1C[Si](C)(C)CN1	217669032	FAFJMQACUKUSRM-ZCFIWIBFSA-N	173.288	0.379	0	40	ACAB	
COCC[C@@](C)(O)CNC(=O)OC	231683531	YBFHAOPYRADOPO-MRVPVSSYSA-N	191.227	0.130	0	40	ACAB	
OC[C@@H]1C[C@H]1[C@H]1CCCO1	251524731	XDDQGESXGHHYMG-XLPZGREQSA-N	142.198	0.794	0	40	ACAB	
C[C@@H](O)C(=O)N[C@H]1CSC1(C)C	306391752	DJKZVUYEPIRJKK-RITPCOANSA-N	189.280	0.377	0	40	ACAB	
OC1(Cn2ccnc2)CCC1	336552994	AUKYZFJEBLCBFD-UHFFFAOYSA-N	152.197	0.798	0	40	ACAB	
C[Si]1(C)CC[C@@](O)(CN)C1	584905846	MCQBLONXFQXNFY-SSDOTTSWSA-N	159.305	0.788	0	40	ACAB	
Cc1nccc(N[C@H]2CC[C@H]2O)n1	585298243	RRUHMZZQHSFBCF-JGVFFNPUSA-N	179.223	0.720	0	40	ACAB	
CC(=O)NCCc1ccccn1	1675419	ITPOTYPCMARYOB-UHFFFAOYSA-N	164.208	0.760	0	40	ACAB	
O=C1N[C@H]2CC[C@@H]1C2	2379447	UIVLZOWDXYXITH-UHNVWZDZSA-N	111.144	0.285	0	40	ACAB	
CC(=O)N[C@H]1SC=CN1C	3304892	UCIRXUBZINYQOS-ZCFIWIBFSA-N	158.226	0.556	0	40	ACAB	
O=C1OCC/C1=C1/CCOC1	5339821	YHKVAQGJEMAZMW-VOTSOKGWSA-N	154.165	0.650	0	40	ACAB	
CCC(=O)N1CCC(NC)CC1	12359827	RRUSDXAHDXKSFA-UHFFFAOYSA-N	170.256	0.607	0	40	ACAB	
C/C=C\[C@H](C)O	13549968	GJYMQFMQRRNLCY-XUELKZDXSA-N	86.134	0.943	0	40	ACAB	
CC[C@H](C)[C@@H](N)C(=O)N1CCCC1	19434532	IMCMJLZQYAUSFW-DTWKUNHWSA-N	184.283	0.982	0	40	ACAB	
C[C@H](F)c1cc(=O)[nH]cn1	19615728	JDOIUIUOQJNADX-BYPYZUCNSA-N	142.133	0.800	0	40	ACAB	
CCOCC(N)COCC	26898354	IOQRUPCLXFKZHW-UHFFFAOYSA-N	147.218	0.387	0	40	ACAB	
Cc1cc(C(=O)N(C)CCO)c(C)o1	32719809	XOTJZGIBUCIQMI-UHFFFAOYSA-N	197.234	0.961	0	40	ACAB	
C[S@](=O)c1ccncc1	39050830	HYVLELBIMWJSDS-SECBINFHSA-N	141.195	0.819	0	40	ACAB	
COCC[C@H](C)O	39259323	METPUBMTPUYMGR-YFKPBYRVSA-N	104.149	0.404	0	40	ACAB	in-vitro
Fc1cncc(F)c1N1CCNCC1	39277298	RUVYNVPJFDXASX-UHFFFAOYSA-N	199.204	0.769	0	40	ACAB	
Cc1ccc(N2CCC[C@@H](O)C2)nn1	41045232	NNMHKNXTAOPNHU-SECBINFHSA-N	193.250	0.746	0	40	ACAB	
CCCNCCN1CCN(CC)CC1	41210051	NXVKOVOTQZRQOR-UHFFFAOYSA-N	199.342	0.624	0	40	ACAB	in-vitro
CCOC(=O)c1cc(OC)n[nH]1	45793104	LLRPCBOQOBERTJ-UHFFFAOYSA-N	170.168	0.595	0	40	ACAB	in-vitro
Cc1nc2ccc(N)nc2[nH]1	45820905	YEEHNCBUWJKETB-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
O=C(NC1CC1)[C@H]1CCOC1	70232501	PSQRIRIHKGMYSW-LURJTMIESA-N	155.197	0.302	0	40	ACAB	
O=C(O)C[C@H]1CCCNCC1	82406008	MGZFMPKGTJRPAQ-ZETCQYMHSA-N	157.213	0.851	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2CCCN[C@@H]21	82406708	UZUQEDOJHUVIDO-XVMARJQXSA-N	155.197	0.157	0	40	ACAB	
COCC[C@@]1(CO)CCCNC1	85039095	JSVWWIGNYMFHRT-VIFPVBQESA-N	173.256	0.385	0	40	ACAB	
O=C1NC[C@H]2CN(CC3CC3)CCN12	85436144	LLSHBTFNDJZAGO-VIFPVBQESA-N	195.266	0.106	0	40	ACAB	biogenic,in-vitro
C[C@@H]1OCC[C@@H]1CN	86245607	NWBRGMQYVOMXEG-NTSWFWBYSA-N	115.176	0.370	0	40	ACAB	
C[C@@H]1[C@H]2CCN1C[C@@H](N)C2	118331884	OFHDKCBZRNSHMN-CSMHCCOUSA-N	140.230	0.428	0	40	ACAB	
N[C@H]1C=CN=N1	204349507	BSGCDHLDKDFDHB-GSVOUGTGSA-N	83.094	0.251	0	40	ACAB	
O=C(C1CC1)N1C[C@H]2C[C@H]1CO2	306407040	XAMRUCNRPNZWJJ-JGVFFNPUSA-N	167.208	0.396	0	40	ACAB	
COC(=O)c1cccc2c1CNN2C	306492893	QUJZWHMLUBZWNR-UHFFFAOYSA-N	192.218	0.928	0	40	ACAB	
Cc1nccc(O[C@@H]2CCN(C)C2)n1	585651914	IYFQCAZBHHDBEG-SECBINFHSA-N	193.250	0.868	0	40	ACAB	
N[C@@H]1C[C@@H](F)CC12CCNCC2	953062985	MWFSINHYFISYBF-HTQZYQBOSA-N	172.247	0.815	0	40	ACAB	
CNC(=O)c1ccc(OC(C)=O)cc1	49688	KSPXNEVAHSPDON-UHFFFAOYSA-N	193.202	0.972	0	40	ACAB	
CCn1nnc(NC(=O)C(C)C)n1	557583	SKBLNEJVQXJXJH-UHFFFAOYSA-N	183.215	0.288	0	40	ACAB	
Cc1ccn([N+](=O)[O-])n1	967455	RMLZIVIPHUHRKX-UHFFFAOYSA-N	127.103	0.231	0	40	ACAB	
NC(=O)NCc1ccccc1F	1383313	KPJSRAGRCWWCED-UHFFFAOYSA-N	168.171	0.994	0	40	ACAB	in-vitro
NC(=O)CC[C@H]1CCCCN1	1598842	IUFINAOGHXYFTL-SSDOTTSWSA-N	156.229	0.394	0	40	ACAB	
CC(C)CCNC(=O)[C@H](C)O	1641144	FJTCBOATESQWLF-ZETCQYMHSA-N	159.229	0.530	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H]1C(=O)O	1721560	DLSMGFKPSMYVFW-RFZPGFLSSA-N	158.153	0.270	0	40	ACAB	in-vitro
CC(C)COCCOCCO	2017147	YJTIFIMHZHDNQZ-UHFFFAOYSA-N	162.229	0.668	0	40	ACAB	
CCC[C@H](C)NCCO	2044536	YGOWPDFSHXDZOL-ZETCQYMHSA-N	131.219	0.757	0	40	ACAB	
CC(C)CCNCC(=O)O	5759068	FMZPWUNPTQDABJ-UHFFFAOYSA-N	145.202	0.707	0	40	ACAB	
Cc1cccc(-c2nn[nH]n2)n1	6491361	PMQUJSFCINESJM-UHFFFAOYSA-N	161.168	0.570	0	40	ACAB	
O=Cc1cc(Cl)c[nH]c1=O	14007765	CTQHRVWXTUEGTC-UHFFFAOYSA-N	157.556	0.841	0	40	ACAB	
CC(C)(N)C(=O)NCc1ccccn1	19672398	JLEVNSUHOUNYEY-UHFFFAOYSA-N	193.250	0.435	0	40	ACAB	
CN(C)CCNCC(F)(F)F	20056930	XNVDYEHMNIUSNW-UHFFFAOYSA-N	170.178	0.700	0	40	ACAB	
c1nc(CN2CCNCC2)cs1	20253466	YRQHAURHWDVVTK-UHFFFAOYSA-N	183.280	0.548	0	40	ACAB	in-vitro
O=Cc1cnc2nc[nH]c2c1	26460404	GLNNBBMOCZIOAR-UHFFFAOYSA-N	147.137	0.770	0	40	ACAB	
Cc1nn(C)cc1CCN	26546321	HGQSWPBSWYFHEU-UHFFFAOYSA-N	139.202	0.230	0	40	ACAB	in-vitro
CCOC(=O)Nc1ccc[n+]([O-])c1	32221925	CWYNXQHYFSPMAD-UHFFFAOYSA-N	182.179	0.888	0	40	ACAB	
CC(C)N(C)C(=O)n1cc[n+](C)c1	32628702	UURGZJNUMCUWHA-UHFFFAOYSA-N	182.247	0.621	0	40	ACAB	
CNC1CCN(C2CC2)CC1	37241637	BFKLYKRCRPMUCU-UHFFFAOYSA-N	154.257	0.833	0	40	ACAB	
Cc1nc(N)cc(F)n1	39053539	RBKLRUNYUDTOGT-UHFFFAOYSA-N	127.122	0.506	0	40	ACAB	in-vitro
Cc1nc(N)c(S)c(N)n1	39135244	PMEWTWFRIWQJPA-UHFFFAOYSA-N	156.214	0.238	0	40	ACAB	
Clc1ccn2nnnc2c1	71255397	UMABNYICCDAQCZ-UHFFFAOYSA-N	154.560	0.778	0	40	ACAB	
c1ncnc(C2CCNCC2)n1	82522649	CTDYWFZWNRJCHH-UHFFFAOYSA-N	164.212	0.339	0	40	ACAB	
C1CS[C@@H](c2nnn[nH]2)C1	87699630	HLKHXABCABPKGH-SCSAIBSYSA-N	156.214	0.768	0	40	ACAB	
Nc1cncc(OCC(F)(F)F)n1	87725179	UDXNBGXOAPVQTH-UHFFFAOYSA-N	193.128	1.000	0	40	ACAB	
COC(=O)[C@@H]1CC(=O)N(C2CC2)C1	88318108	QXMAYECEPCKHQI-ZCFIWIBFSA-N	183.207	0.170	0	40	ACAB	
CO[C@H]1CC(O)C[C@@H](OC)C1	95347545	LGSMLWJSCSQCNV-IEESLHIDSA-N	160.213	0.561	0	40	ACAB	
c1c(C2CC2)nn2c1CNCC2	95883522	JUWSWPQXQCBMTI-UHFFFAOYSA-N	163.224	0.864	0	40	ACAB	
CCN1CCC[C@@H]1CNCCN	96528835	HJGILWFWEHEGJZ-SECBINFHSA-N	171.288	0.019	0	40	ACAB	
C[C@@H]1COCC[C@H]1C(=O)O	98210253	CNDLZDNFSPMAQH-PHDIDXHHSA-N	144.170	0.744	0	40	ACAB	in-vitro
O=C1NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100096165	RIVOBMOBWMOLDJ-VWDOSNQTSA-N	165.192	0.305	0	40	ACAB	
Nc1cncc(N2CCNCC2)c1	122365834	KVPCWQJDNQQUID-UHFFFAOYSA-N	178.239	0.073	0	40	ACAB	
CC[C@H]1C[C@H](OC)CN1	149352190	WMGQEVCVDFQTPL-BQBZGAKWSA-N	129.203	0.773	0	40	ACAB	
CCn1cc(C(=O)O)c(C(=O)O)n1	216759302	ZTDDUTNCHYQGNE-UHFFFAOYSA-N	184.151	0.299	0	40	ACAB	
CN1CCC(N[C@@H]2CCC[C@@H]2N)CC1	218881493	OOBJDOJCBUPTQG-WDEREUQCSA-N	197.326	0.550	0	40	ACAB	
CC1(C)[C@@H]2CC[C@@]1(C(=O)O)NC(=O)C2	225803154	VQGDZQSGIKWQMP-LDWIPMOCSA-N	197.234	0.766	0	40	ACAB	
CN(C)Cc1nn(C)cc1C(=O)O	575441349	FDSQCTUAZYUPON-UHFFFAOYSA-N	183.211	0.180	0	40	ACAB	
CC(C)COC(=O)CS(=O)(=O)O	1592075	PUFZCBQLKGYEDR-UHFFFAOYSA-N	196.224	0.073	0	40	ACAB	
CCC[C@H](O)CCO	3620071	AVIYEYCFMVPYST-LURJTMIESA-N	118.176	0.530	0	40	ACAB	in-vitro
COc1cccc2c1C(=O)O[C@@H]2O	3847618	URTPDSARMPGSPA-QMMMGPOBSA-N	180.159	0.857	0	40	ACAB	biogenic,in-vitro
NC(=O)C(=O)c1c[nH]c2ccccc12	4532554	AWMLDBKLOPNOAR-UHFFFAOYSA-N	188.186	0.836	0	40	ACAB	
CCOC(=O)/C=C/c1cccc[n+]1[O-]	5324791	UNFGPZXTXRKHKH-VOTSOKGWSA-N	193.202	0.896	0	40	ACAB	in-vitro
CN(C)CC1CC1	6226409	DQVRGSIXUGZCOV-UHFFFAOYSA-N	99.177	0.958	0	40	ACAB	
CC1(C)OC[C@@H](/C=C/C(=O)O)O1	8699997	VBSCJZLLOKWPEK-FCJGRKLLSA-N	172.180	0.779	0	40	ACAB	
COc1cccc(NC(=O)CCN)c1	8732986	BQOJUGUOEVYRDX-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	
Cc1cc(C)n([C@@H](C)C(N)=O)n1	12398414	GDIUWLNYBTZGOS-ZETCQYMHSA-N	167.212	0.546	0	40	ACAB	
Cc1ccc(-n2nnnc2N)cc1	16953783	ZJBHCZGOFWRDTG-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	in-vitro
C[C@H](N)Cn1c(=O)oc2ccccc21	19267696	VVJNUGXBLLOXAG-ZETCQYMHSA-N	192.218	0.942	0	40	ACAB	
COC(=O)N1CCN(C)CC1	23379343	PWPJWHXPIKDVAY-UHFFFAOYSA-N	158.201	0.000	0	40	ACAB	
CCc1cc(CO)n[nH]1	32302999	BPJLSYGANNQDOB-UHFFFAOYSA-N	126.159	0.464	0	40	ACAB	
COC(=O)c1cn(C)cc1C(=O)OC	34562782	WPXUSBYDMJGHPL-UHFFFAOYSA-N	197.190	0.598	0	40	ACAB	
CC(C)(C)OC(=O)CNCCCO	37390759	CYECLFLURYIPIE-UHFFFAOYSA-N	189.255	0.300	0	40	ACAB	
CCOC(=O)C(=O)NCC(F)(F)F	37714028	UBZJPOLALCLRDK-UHFFFAOYSA-N	199.128	0.228	0	40	ACAB	
CCOC(=O)[C@@H](O)CCSC	38760764	MCEPYJYPIASGNF-LURJTMIESA-N	178.253	0.664	0	40	ACAB	
COC(=O)[C@@H]1SC[C@@H](C)C1=O	38949706	FOGAQTVNXLQDSO-INEUFUBQSA-N	174.221	0.480	0	40	ACAB	
COC(=O)CCO[C@@H]1CCCNC1	42783057	KFOZOUKDSDGPJN-MRVPVSSYSA-N	187.239	0.318	0	40	ACAB	
C[C@@H]1CNCCN(C2CC2)C1	49661511	KAIJRBAQNQXBMU-MRVPVSSYSA-N	154.257	0.690	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H](NN)CCO1	59622651	VHELWFQUSZKTRS-RITPCOANSA-N	130.191	0.017	0	40	ACAB	in-vitro
C1CNC[C@@]2(C1)CCNC2	59698827	SGLTYXRTDQXURA-MRVPVSSYSA-N	140.230	0.350	0	40	ACAB	
Nc1cccc([S@@](=O)O)c1	60121994	UHBDEGXSISTGPG-UHFFFAOYSA-N	157.194	0.849	0	40	ACAB	
CNCC1CCN(C(=O)C2CC2)CC1	63159588	INHGNRFPCMDZRO-UHFFFAOYSA-N	196.294	0.854	0	40	ACAB	
NCc1c(O)[nH]c(=O)c2c1CCCC2	72226590	IUWQJSYLSORMPA-UHFFFAOYSA-N	194.234	0.418	0	40	ACAB	
CN1C[C@@H](N)[C@H](c2ccco2)C1	82402981	DAFADGMRUAPRMG-HTQZYQBOSA-N	166.224	0.636	0	40	ACAB	
CC1[C@H](C(=O)O)[C@H]1C(=O)O	82839626	CUXGPKYJOMGPCJ-IMJSIDKUSA-N	144.126	0.038	0	40	ACAB	
NOC1CCOCC1	83138062	WHHZGOZBHJCFLJ-UHFFFAOYSA-N	117.148	0.056	0	40	ACAB	in-vitro
NCC1([C@@H](O)C2CCC2)CCOCC1	85396336	CDJPDAXAAAUULX-JTQLQIEISA-N	199.294	0.903	0	40	ACAB	
CCn1nccc1-c1cc(N)n(C)n1	96524409	KZNQQNPYHAGRRH-UHFFFAOYSA-N	191.238	0.886	0	40	ACAB	
CCOCCCNCc1ccn(C)n1	112337195	OXICCSSNIVGODJ-UHFFFAOYSA-N	197.282	0.936	0	40	ACAB	
C[C@@H]1NC[C@H]2CNC[C@@H]1C2	216534354	ZDROCEAHXDPUQC-RNJXMRFFSA-N	140.230	0.204	0	40	ACAB	
Nc1cccc(-n2nncc2CO)c1	225766801	LZOCRIIZRHLZJX-UHFFFAOYSA-N	190.206	0.342	0	40	ACAB	
CC(C)Cn1ccnc(O)c1=O	227935786	UBJADORVSNCNPQ-UHFFFAOYSA-N	168.196	0.605	0	40	ACAB	
Nc1ccc([C@H]2CNC(=O)C2)c(F)n1	238600193	IMEJMDWDYVKRAB-RXMQYKEDSA-N	195.197	0.406	0	40	ACAB	
Cc1cc(C)n([C@@H]2COC[C@@H]2O)n1	306392321	ZWXNMMMXMSHCTO-BDAKNGLRSA-N	182.223	0.432	0	40	ACAB	
CCc1nc2ccccc2c(=O)n1N	160299	VAXBRNDGRQUZHY-UHFFFAOYSA-N	189.218	0.673	0	40	ACAB	in-vitro
Cc1csc2[nH]c(=O)[nH]c(=O)c12	1560362	GKMPAIVLIOXQSS-UHFFFAOYSA-N	182.204	0.586	0	40	ACAB	
COC(=O)C1=C(C)O[C@H]2OCC[C@@H]12	1590962	QIPGFWWHDRVADO-IMTBSYHQSA-N	184.191	0.826	0	40	ACAB	
C1CCCN(NC2=NCCO2)CC1	1639074	BVSANVACGHQFRV-UHFFFAOYSA-N	183.255	0.753	0	40	ACAB	
CN(C)C(=O)n1ccnc1	2450819	DQLTWJREEUSJEQ-UHFFFAOYSA-N	139.158	0.413	0	40	ACAB	
Cc1cccc(NC(=O)C(N)=O)c1	3072910	CQOBMYRSEAASRK-UHFFFAOYSA-N	178.191	0.419	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2C[C@@H](O)[C@@H]1C2	4368217	CDWUOMPODCPJRS-BDVNFPICSA-N	156.181	0.478	0	40	ACAB	
CN1C(=O)CC[C@H]1CC(=O)O	5967120	QSTXMZUAMCBUQU-YFKPBYRVSA-N	157.169	0.082	0	40	ACAB	in-vitro
CC[C@@H](C)c1c(O)nc(N)[nH]c1=O	17111582	OIOCSEBEOUVFGB-SCSAIBSYSA-N	183.211	0.571	0	40	ACAB	
C[C@@H](NC(=O)CN)c1ccccc1	19513875	ISKASNLUPTVDNL-MRVPVSSYSA-N	178.235	0.823	0	40	ACAB	
CN(C)CCCOc1ncccc1N	19754161	ROAKPUWWGJIWPP-UHFFFAOYSA-N	195.266	0.994	0	40	ACAB	
C[C@H]1CN[C@H](C)CN1C(=S)S	31623999	WZGAXFZTASRQJD-RITPCOANSA-N	190.337	0.883	0	40	ACAB	
CC[C@@H](O)[C@@H]1CCCN1	33961370	LFTVAAQLOUXONP-NKWVEPMBSA-N	129.203	0.509	0	40	ACAB	
CCc1cccc(S(N)(=O)=O)c1	34361466	IDAXFFOLDRMEAO-UHFFFAOYSA-N	185.248	0.896	0	40	ACAB	in-vitro
C[C@H]1CC[C@H](O)[C@@H]1N	34622865	ZKTRHNWSXTXDAT-HCWXCVPCSA-N	115.176	0.105	0	40	ACAB	
CNC[C@]1(C)CC(C)=NO1	35655729	SXADLYVTZGCFBZ-ZETCQYMHSA-N	142.202	0.761	0	40	ACAB	
CCN[C@H](CC)C(=O)OC	37447005	BBVDEHZNODTJDM-ZCFIWIBFSA-N	145.202	0.548	0	40	ACAB	
CC(=O)c1nncn1C	39068119	PCPJVVIQUZWMED-UHFFFAOYSA-N	125.131	0.018	0	40	ACAB	in-vitro
CCN1CC[C@H](CCN)C1	42784369	VIMROESUSPPGCT-QMMMGPOBSA-N	142.246	0.677	0	40	ACAB	
Cc1csc(CCNC(N)=O)n1	57591001	AJFGEQMDZWBTPD-UHFFFAOYSA-N	185.252	0.662	0	40	ACAB	in-vitro
Nc1ccc([SH](=O)=O)cc1	64219795	DYHJCQLXZIELGG-UHFFFAOYSA-N	157.194	0.239	0	40	ACAB	
C[C@@](O)(CN)c1ccsc1	68577520	ZAJXVNUBGZQVBD-SSDOTTSWSA-N	157.238	0.914	0	40	ACAB	in-vitro
C[C@]1(O)CCC[C@@H](N)C1	75523334	BOGDMYSQASBAPE-RQJHMYQMSA-N	129.203	0.639	0	40	ACAB	
C[C@@H]1CCOC[C@H]1N	82411740	VGEVIMUDDPBAQQ-PHDIDXHHSA-N	115.176	0.370	0	40	ACAB	
Cn1ccc(CCCN)n1	82837674	KVZSKSMTEUMSLT-UHFFFAOYSA-N	139.202	0.311	0	40	ACAB	
O[C@H]1c2cocc2[C@@H](O)[C@H]2O[C@@H]12	85772807	MKXNJYOXVYLCPJ-KVFPUHGPSA-N	168.148	0.127	0	40	ACAB	biogenic,in-vitro
N[C@H]1CCC[C@@](F)(C(=O)O)C1	88613798	IXRFMWUWIIPPMI-FSPLSTOPSA-N	161.176	0.681	0	40	ACAB	
CCO[C@H]1C[C@@](N)(C(=O)O)C1(C)C	95884105	SYHVEFMYHPPEGV-IMTBSYHQSA-N	187.239	0.604	0	40	ACAB	in-vitro
O[C@H](C(F)F)[C@H]1CCCO1	98095788	AESSAGFGCBDSMK-UHNVWZDZSA-N	152.140	0.791	0	40	ACAB	in-vitro
O=CNc1ccc(CC(=O)C=O)cc1	98213248	HNZIUOPAYINHCT-UHFFFAOYSA-N	191.186	0.565	0	40	ACAB	
C1C[C@@H]2C[C@H]2CN1	100646480	MZFQJBMXUXJUHF-RITPCOANSA-N	97.161	0.616	0	40	ACAB	in-vitro
O=S1(=O)[C@@H]2CCC[C@@H]1[C@H](O)CC2	101002837	UJHKHCFLDHUSLW-BWZBUEFSSA-N	190.264	0.477	0	40	ACAB	
O=C1C=N[C@@H]2CCCC[C@@H]2N1	212066876	LHRGOVPAWZDMDA-RQJHMYQMSA-N	152.197	0.498	0	40	ACAB	
CC(=O)N1C[C@H]2C[C@]1(C)CCC2=O	225797269	NXQUOPOFVUNHAN-SCZZXKLOSA-N	181.235	0.976	0	40	ACAB	
CCc1nnc(-n2cnnn2)s1	257173225	HBVNYFACBHBGIM-UHFFFAOYSA-N	182.212	0.076	0	40	ACAB	
O=C(O)C1(c2ccnnc2)CC1	575629447	XKJRYAWQCAMHOH-UHFFFAOYSA-N	164.164	0.593	0	40	ACAB	
COc1ccc(O[C@H](C)C(N)=O)cc1	514305	FPKJEOJORCEPMC-SSDOTTSWSA-N	195.218	0.948	0	40	ACAB	
NC(=O)c1ccccc1-n1ccnc1	1402352	LCERCEHXDJYDTA-UHFFFAOYSA-N	187.202	0.971	0	40	ACAB	in-vitro
O=C(NC[C@H]1CCCO1)c1ccc[nH]1	1404019	LKMLGZWPERYNLQ-MRVPVSSYSA-N	194.234	0.924	0	40	ACAB	
CO[C@H]1CCC[C@H](O)C1	1694395	ANRGBAYCAUTVKN-BQBZGAKWSA-N	130.187	0.936	0	40	ACAB	in-vitro
CC(C)NCCCN(C)C	3643522	LTERZGUIDLTILL-UHFFFAOYSA-N	144.262	0.936	0	40	ACAB	
CC[C@@H](O)[C@@H](C)C(=O)O	5925861	NVIHALDXJWGLFD-RFZPGFLSSA-N	132.159	0.478	0	40	ACAB	in-man
C[C@H](O)CCC[C@@H](C)O	17121382	OZIMXLFSRSPFAS-KNVOCYPGSA-N	132.203	0.918	0	40	ACAB	
C[C@H]1CNc2ccnn2C1	18554878	ZDLMVHIUOSXNGN-LURJTMIESA-N	137.186	0.945	0	40	ACAB	
O=C(O)[C@H]1C2CCN1CC2	23933821	BSOXXQCXLBTRBM-ZCFIWIBFSA-N	141.170	0.165	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CCC[C@H](C2)N1	26893122	QRAVQKXXNYVRHI-XLPZGREQSA-N	169.224	0.992	0	40	ACAB	
C[C@@H]1N[C@H](C)CN[C@@H]1C	33950781	OMEMBAXECFIRSG-QYNIQEEDSA-N	128.219	0.345	0	40	ACAB	
COC(=O)N1CCC[C@H]1OC	34333867	WEBHRJGTHCNGQS-ZCFIWIBFSA-N	159.185	0.821	0	40	ACAB	in-vitro
O=S1(=O)N=C(O)c2ccncc21	34478092	OCDUJMWEISRJAC-UHFFFAOYSA-N	184.176	0.089	0	40	ACAB	in-vitro
CCN1N=C(C(=O)O)CCC1=O	35133973	XRORRKQSIDGTSK-UHFFFAOYSA-N	170.168	0.069	0	40	ACAB	in-vitro
COC(=O)C1COC(C)(C)OC1	35644130	PAJDNLXOQRGUSD-UHFFFAOYSA-N	174.196	0.559	0	40	ACAB	in-vitro
CN[C@@H]1Cc2ccccc2[C@H]1O	35803401	MVXMWBCEMDLFPP-NXEZZACHSA-N	163.220	0.864	0	40	ACAB	
O=C1NC(=O)N(C2CCCCC2)C1=O	36924134	GTRAYSWZNRCJMV-UHFFFAOYSA-N	196.206	0.398	0	40	ACAB	
COC1CCN(CCC(=O)O)CC1	37250389	CNPHMHCMRNOQGX-UHFFFAOYSA-N	187.239	0.572	0	40	ACAB	
CCOC(=O)c1csc(CO)n1	39148178	ORBNJGCTXHRSBC-UHFFFAOYSA-N	187.220	0.812	0	40	ACAB	in-vitro
CC(C)n1cc[n+](C)c1	39351347	UYVTYBDVUSLCJA-UHFFFAOYSA-N	125.195	0.894	0	40	ACAB	
C[C@@H](O)CC(C)(C)CN	40544567	HURLLCJYGATXPR-ZCFIWIBFSA-N	131.219	0.742	0	40	ACAB	in-vitro
CCOC(=O)C1=NN(CC)C(=O)C1	68575505	OGFIHZAZZZVACE-UHFFFAOYSA-N	184.195	0.158	0	40	ACAB	
CN[C@]1(CO)CC[C@H](C)C1	70645181	BWVIEJUDHDGMIB-JGVFFNPUSA-N	143.230	0.757	0	40	ACAB	in-vitro
S=C1NC[C@@H]2CC[C@H]1O2	72194341	HEAWCPGCWNVSHU-CRCLSJGQSA-N	143.211	0.465	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@H]1C(F)(F)F	75422029	ZNSRLKAYJUJFGW-QWWZWVQMSA-N	183.129	0.611	0	40	ACAB	
COC[C@H]1CCCN1CCO	79391946	TWSHQNCXSDCOCM-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	
CCCS(=O)(=O)[C@H]1CCC[C@H]1N	81941509	OTIQPHYIQNRPQC-SFYZADRCSA-N	191.296	0.691	0	40	ACAB	
O=C(O)[C@H]1CCc2ncncc2C1	82397943	HTKSVNDNSSNKPA-LURJTMIESA-N	178.191	0.666	0	40	ACAB	in-vitro
CN(CCN)C[C@H]1CCCOC1	82544169	CRADUACUUSULKX-SECBINFHSA-N	172.272	0.304	0	40	ACAB	
COCc1ocnc1CN	82631609	BTZMUPYGWFYULR-UHFFFAOYSA-N	142.158	0.280	0	40	ACAB	
O[C@H](c1ncn[nH]1)C1CC1	83745876	XXULRJYIGWFINL-YFKPBYRVSA-N	139.158	0.248	0	40	ACAB	
CCOC(=O)N1C[C@@H]2CNC[C@@H]2C1	85282904	KTBMEKRSICOQBG-OCAPTIKFSA-N	184.239	0.294	0	40	ACAB	
NC(=O)[C@H]1CC[C@H](c2ccccc2)N1	96034664	YAFZGWDDRQXPLX-NXEZZACHSA-N	190.246	0.965	0	40	ACAB	in-vitro
Nc1cc(N2CCC(=O)CC2)ccn1	98175322	CCWQMBAAZDMGOF-UHFFFAOYSA-N	191.234	0.833	0	40	ACAB	
Cc1nc2[nH]c3c(c(=O)n2n1)CCC3	100219825	MYXVAUFDDVSDIF-UHFFFAOYSA-N	190.206	0.215	0	40	ACAB	
NC1C[C@@H]2[C@@H](C1)C2(F)F	103611020	SZCZPSZRXWBDBG-RFZPGFLSSA-N	133.141	0.989	0	40	ACAB	
C[C@H]1SCC[C@@H]1NN	104557701	BPJRVIPEWQMIGZ-UHNVWZDZSA-N	132.232	0.344	0	40	ACAB	
C[C@@H](NN)c1ccc[nH]1	104558899	ZYNHAVHOHNPACO-RXMQYKEDSA-N	125.175	0.539	0	40	ACAB	
NCc1ncc(C2CC2)cn1	107455171	GCRDQKNNDVNBSB-UHFFFAOYSA-N	149.197	0.813	0	40	ACAB	
Cc1cc(C)[n+]([O-])c(O)n1	145383652	GFZSUBUMMLYUBX-UHFFFAOYSA-N	140.142	0.037	0	40	ACAB	
C[C@@H]1OB(B2O[C@@H](C)[C@@H](C)O2)O[C@H]1C	195881004	PXOIZSANKBSZEY-DKXJUACHSA-N	197.836	0.689	0	40	ACAB	
COC(=O)[C@@H]1CCC(=O)N(C2CC2)C1	218289244	QFVIQZDSEQICHA-SSDOTTSWSA-N	197.234	0.560	0	40	ACAB	
CC(=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1	238826418	DVYZCIWAVWIIEW-BBBLOLIVSA-N	199.250	0.459	0	40	ACAB	
C[C@@H]1CCCCN1C[C@H]1COCCN1	242548496	LOKLVVRXLVWIQB-MNOVXSKESA-N	198.310	0.849	0	40	ACAB	
NC[C@@H]1[C@@H]2CN(c3ccncn3)C[C@@H]21	247637345	FCNXFDSORRCQQY-AYMMMOKOSA-N	190.250	0.118	0	40	ACAB	
COC(=O)[C@@H](N)C12CC(F)(C1)C2	258833822	LZLLNTPWKQSELP-LDXLETFUSA-N	173.187	0.379	0	40	ACAB	
Cc1sc2ncn(N)c(=O)c2c1C	125916	MQNDLLCWPVBUET-UHFFFAOYSA-N	195.247	0.789	0	40	ACAB	in-vitro
C[C@H](NC(=O)c1cccs1)C(=O)O	187614	WJCDNMHHSJZLOQ-YFKPBYRVSA-N	199.231	0.951	0	40	ACAB	
CCN(CC)C(=O)C(C)=O	1625654	NJWCRCBLFPBKOS-UHFFFAOYSA-N	143.186	0.444	0	40	ACAB	
O=c1[nH]nc2ccc(Cl)nn12	2306037	OXXDECZCLRNVKK-UHFFFAOYSA-N	170.559	0.071	0	40	ACAB	in-vitro
CCNCC(=O)NC(C)C	2649918	ZFKNBQCWKKBUCX-UHFFFAOYSA-N	144.218	0.121	0	40	ACAB	in-vitro
CCc1cc(=O)n2nc(C)cc2[nH]1	5210435	LGUPGJGZZOGIGJ-UHFFFAOYSA-N	177.207	0.893	0	40	ACAB	
COC(=O)c1ccn(CCC(=O)O)n1	12397033	RDBOZLSAFJLANE-UHFFFAOYSA-N	198.178	0.144	0	40	ACAB	
O[C@H]1Oc2ccccc2O[C@H]1O	12410274	OXKPADVJDHHVHQ-OCAPTIKFSA-N	168.148	0.095	0	40	ACAB	
CN(C)C(=O)CNCc1ccccn1	20053982	RVGIXPPTHZKMLS-UHFFFAOYSA-N	193.250	0.259	0	40	ACAB	
CCOC(=O)COC[C@@H]1CCCO1	20431386	YTXSZCZFXWWBGD-QMMMGPOBSA-N	188.223	0.745	0	40	ACAB	
NC(=O)Nc1nccs1	22164117	YTQDJZOARIHJGS-UHFFFAOYSA-N	143.171	0.634	0	40	ACAB	
CCOCCn1cc(C(=O)O)cn1	36777881	ZLJYIFMQJACKSN-UHFFFAOYSA-N	184.195	0.618	0	40	ACAB	
CCNCc1ccnn1C	36901024	XXLUXAMTIAKIFY-UHFFFAOYSA-N	139.202	0.530	0	40	ACAB	
OCc1nnc(Cl)s1	39140403	KSOMHENBFNSUCP-UHFFFAOYSA-N	150.590	0.684	0	40	ACAB	in-vitro
CN1CCC[C@H](N(C)CC(=O)O)C1	53245855	JOTOEDNXURJBQE-QMMMGPOBSA-N	186.255	0.097	0	40	ACAB	
N[C@H]1CC[C@@](O)(C(F)(F)F)C1	57218929	AYCCOAABGNCNAQ-WHFBIAKZSA-N	169.146	0.791	0	40	ACAB	in-vitro
O=C1N[C@H](CCO)c2ccccc21	60198361	BJWBPMBWUWQIJD-SECBINFHSA-N	177.203	0.854	0	40	ACAB	
CCCOCc1cc(CO)nn1C	72226162	RFUOADFBUFLRFC-UHFFFAOYSA-N	184.239	0.839	0	40	ACAB	
OC[C@@H]1CNC[C@H]1C(F)(F)F	79571434	FTCZDLFPXLYLEE-CRCLSJGQSA-N	169.146	0.377	0	40	ACAB	
C1COCC[C@@H](C2CCOCC2)N1	82878437	RBMRBTSVRUDEGE-JTQLQIEISA-N	185.267	0.792	0	40	ACAB	
O=C(O)[C@@H]1C[C@@]12CCCNC2	84238839	NYMDBPDMYQKIAA-POYBYMJQSA-N	155.197	0.461	0	40	ACAB	
CCN[C@H]1CCC[C@@H](N)C1	86401529	YKSQAFCIVANURR-SFYZADRCSA-N	142.246	0.866	0	40	ACAB	
CCOC(=O)C1=CCC[C@H]1O	91351847	ODFAUQJUEVMADD-SSDOTTSWSA-N	156.181	0.631	0	40	ACAB	
CCn1cc([C@@H]2C[C@@H]2N)cn1	96509246	UPRHBEBDTSXHGQ-YUMQZZPRSA-N	151.213	0.718	0	40	ACAB	
CNC[C@@H]1CCn2ccnc2C1	98113854	XKNFOLBRZXMDNP-MRVPVSSYSA-N	165.240	0.665	0	40	ACAB	in-vitro
O=C1CC2=C(CCNC2)S1	100068160	WLKLAHLNIGTZHO-UHFFFAOYSA-N	155.222	0.897	0	40	ACAB	
NC[C@H]1C[C@@H]2CC[C@@H]1O2	100427300	HOGOLKHCHFSFKN-VQVTYTSYSA-N	127.187	0.513	0	40	ACAB	
CC(C)COC(=O)c1ncn[nH]1	104507614	YXMZSBMELMYRGI-UHFFFAOYSA-N	169.184	0.618	0	40	ACAB	
Oc1cccc2c1OCCNC2	107160556	SVCBTKRATLGXBH-UHFFFAOYSA-N	165.192	0.874	0	40	ACAB	
CON(C)C(=O)[C@H]1CC1(F)F	115927906	FYLMKTMZAFPDQJ-SCSAIBSYSA-N	165.139	0.661	0	40	ACAB	
CC1(C)CCC[C@@H](O)[C@H]1N	211786635	BKTYQZRIVJTLEP-RNFRBKRXSA-N	143.230	0.885	0	40	ACAB	
OCc1cc(C(F)F)n[nH]1	217738339	VEJAENTZNHCFMN-UHFFFAOYSA-N	148.112	0.840	0	40	ACAB	
CC(=O)N[C@@]1(C(=O)O)CC1(C)C	256054573	WWCXXWDFBDIYTQ-MRVPVSSYSA-N	171.196	0.376	0	40	ACAB	
O=C(O)[C@@H]1C[C@H](F)CCO1	953108857	PBHKGKZRTIOCRN-UHNVWZDZSA-N	148.133	0.588	0	40	ACAB	
c1nnc(N2C[C@H]3COC[C@@H]3C2)s1	1776001567	KEXRWVPMOOSXTE-BQBZGAKWSA-N	197.263	0.621	0	40	ACAB	
COc1ncnc2c1NC(=O)CS2	496238	OYWFPLMLVSSSLE-UHFFFAOYSA-N	197.219	0.529	0	40	ACAB	
Nc1nc(N)nc(N2CCCCC2)n1	1673371	JHEVYCHGBRFPEO-UHFFFAOYSA-N	194.242	0.026	0	40	ACAB	
COc1ccc(CO)c(O)c1	2561246	QDYWMYBLRQKGHB-UHFFFAOYSA-N	154.165	0.893	0	40	ACAB	in-vitro
C[C@H](O)c1nc2ccccc2c(=O)[nH]1	5319844	BMBSGGZMJQTQSO-LURJTMIESA-N	190.202	0.976	0	40	ACAB	biogenic,in-vitro
O=Cc1c(O)c2cccnc2[nH]c1=O	5387522	KBGDIEDHXFKYSO-UHFFFAOYSA-N	190.158	0.441	0	40	ACAB	
CN(C/C=C/CN(C)N=O)N=O	5437318	CDKNZBDDXQWOKZ-ONEGZZNKSA-N	172.188	0.769	0	40	ACAB	
CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@@H]1C	5709989	QIGPSVDEHSYSGF-VDTYLAMSSA-N	198.222	0.738	0	40	ACAB	
Nc1cnn(Cc2ccncc2)c1	19810481	CJIHPWPQPCVINA-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	in-vitro
C[C@H]1C[C@H](O)CN1C	34134464	CIOLSWLKRIJZQO-WDSKDSINSA-N	115.176	0.071	0	40	ACAB	
O=C(Nc1cn[nH]c1)C1CC1	35237517	TVKQOKYRLPPAES-UHFFFAOYSA-N	151.169	0.758	0	40	ACAB	
Nc1ccc(C(=O)NCCCO)cc1	37382894	VSJNWTWOEYAQLY-UHFFFAOYSA-N	194.234	0.381	0	40	ACAB	in-vitro
O=C1C[C@@H]2CC[C@H]1[C@H]2C(=O)O	39204514	TUPCIGSDBIBQQS-BFHQHQDPSA-N	154.165	0.686	0	40	ACAB	
Nc1cccnc1N1CC[C@@H](O)C1	42783580	XTHQHNQISKYGCN-SSDOTTSWSA-N	179.223	0.235	0	40	ACAB	
c1cnc(O[C@@H]2CCNC2)nc1	51868446	QHTVYWFXDYYUAP-SSDOTTSWSA-N	165.196	0.217	0	40	ACAB	
CCCOc1nc(N)n[nH]1	59809956	SKINEBSZIBGEOW-UHFFFAOYSA-N	142.162	0.176	0	40	ACAB	
NC(=O)C[C@H](CC(=O)O)C(F)(F)F	59976126	PCHYWKCOESHMOQ-GSVOUGTGSA-N	199.128	0.515	0	40	ACAB	
CC[C@H](C)NC(=O)CN1CCCC1=O	70224384	UEURFNNEKZLKKU-QMMMGPOBSA-N	198.266	0.524	0	40	ACAB	
Cc1nnc([C@@H]2CNCCO2)o1	82854257	JKOJBZGKKDYXOG-LURJTMIESA-N	169.184	0.039	0	40	ACAB	in-vitro
C[C@H]1CNC[C@@]1(CO)C(F)(F)F	83332804	FRPZUZZPIMLHSV-WDSKDSINSA-N	183.173	0.767	0	40	ACAB	
O[C@@H]1CCN(CCCF)C1	88026815	FQSJNYSAZLPSBQ-SSDOTTSWSA-N	147.193	0.413	0	40	ACAB	
NNc1cc(C(F)(F)F)ncn1	90610082	CLJMJFUFISWIII-UHFFFAOYSA-N	178.117	0.781	0	40	ACAB	
COc1cc(F)ccc1CNN	104456955	WEYLTDBWWXYIHZ-UHFFFAOYSA-N	170.187	0.798	0	40	ACAB	
O=C1CC[C@@H](F)CN1	104681065	STMMVGPLMQFHLS-SCSAIBSYSA-N	117.123	0.235	0	40	ACAB	
COCC1=CC(C)=NC2=NN=C(N)[C@H]12	105369775	PPXKHCHEYRENKN-ZETCQYMHSA-N	192.222	0.334	0	40	ACAB	
OC[C@H]1CCNC[C@@H]1C(F)(F)F	199714774	MRSVGXPIIQONNY-RITPCOANSA-N	183.173	0.767	0	40	ACAB	
O=C(O)[C@H]1NC[C@@H]2CC[C@H]12	205389918	WGVSZLKCAUSBGO-ZLUOBGJFSA-N	141.170	0.069	0	40	ACAB	
OC[C@H]1NCCO[C@H]1c1ccccc1	206041373	GZHZUQWMNICNJP-MNOVXSKESA-N	193.246	0.708	0	40	ACAB	
C[C@H](O)[C@@H]1C[C@@H](F)CN1	216346044	PEWJKGJOICHTCR-JKUQZMGJSA-N	133.166	0.067	0	40	ACAB	
CNC(=O)C(C)(C)[C@H]1CCCCN1	217523430	IDVQXOGUFGGLJP-MRVPVSSYSA-N	184.283	0.901	0	40	ACAB	
CON1C(=O)c2ccccc2S1=O	1725168	UJBHKTAWGJNRKH-UHFFFAOYSA-N	197.215	0.726	0	40	ACAB	
C[C@H]1CCCN(C[C@H](O)CN)C1	2569179	KPCLAQXYYFURIR-DTWKUNHWSA-N	172.272	0.038	0	40	ACAB	
O=C1N[C@H](O)c2cc(O)ccc2O1	5665144	IVCULHCNRCZORR-SSDOTTSWSA-N	181.147	0.485	0	40	ACAB	
CN(Cc1ccccc1)C(=O)CCN	11755129	WCDCXEADXDPSLB-UHFFFAOYSA-N	192.262	0.994	0	40	ACAB	
Nc1ccncc1/C=C/C(=O)O	12359552	DVXPOYXSNKWPOE-OWOJBTEDSA-N	164.164	0.762	0	40	ACAB	
Cc1cc(C(=O)O)n2ncnc2n1	12396782	RKAWJDPFMFPHRW-UHFFFAOYSA-N	178.151	0.131	0	40	ACAB	in-vitro
C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C)O	17111347	KJWYPJHLSVXIRM-XUTVFYLZSA-N	190.239	0.268	0	40	ACAB	
C1CC[C@@H]2NCCN[C@H]2C1	19865752	MDEXMBGPIZUUBI-YUMQZZPRSA-N	140.230	0.490	0	40	ACAB	in-vitro
Cc1nn(C)cc1-c1cc(CN)no1	26545433	YYAOHTCETYBQKG-UHFFFAOYSA-N	192.222	0.842	0	40	ACAB	
Cc1[nH]nc(N)c1C=O	34628088	CMNZLSJXNCMUCN-UHFFFAOYSA-N	125.131	0.113	0	40	ACAB	
CC(C)[C@@H](N)c1nnc2n1CCC2	36896129	DVVZQDQWNMAEIH-MRVPVSSYSA-N	180.255	0.880	0	40	ACAB	in-vitro
CC(=O)C(C)(C)CO	38337550	DYAWMXSWDGPGOI-UHFFFAOYSA-N	116.160	0.594	0	40	ACAB	in-vitro
Cc1ccc2n[nH]nc2c1N	39048320	PSSNUWSDXCWZDV-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
C[C@@H]1CCCN(CC(=O)N(C)C)C1	40161803	HOBYEBJOSXGTHC-SECBINFHSA-N	184.283	0.807	0	40	ACAB	
C[C@@H]1CC[C@H](NN)C1	70989801	IKMMUVYSVDIQEB-RITPCOANSA-N	114.192	0.638	0	40	ACAB	
Cc1ccnc(C(N)=S)n1	72206909	PTKRXBZKFCINQN-UHFFFAOYSA-N	153.210	0.419	0	40	ACAB	
CNc1ccncc1S(=O)(=O)O	72210676	AQJTZZOISFSGCJ-UHFFFAOYSA-N	188.208	0.370	0	40	ACAB	
Cc1ccnc2cc(C(=O)O)nn12	82398534	URTYOYKBRWWRAU-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
O=C(O)CC[C@@H]1COCCC1=O	82400248	AOMFPMWYEIBERL-ZCFIWIBFSA-N	172.180	0.457	0	40	ACAB	
Cc1ncc([C@H]2CNCCO2)cn1	82871352	NTWALPKDNUGZTG-SECBINFHSA-N	179.223	0.446	0	40	ACAB	
Nc1nnc(-c2ccncc2F)o1	83094031	OKNOKGZEBVSKQE-UHFFFAOYSA-N	180.142	0.853	0	40	ACAB	in-vitro
OC1CCN(CC2(O)CCCC2)CC1	83587624	FRLVCJYAVVNSCU-UHFFFAOYSA-N	199.294	0.748	0	40	ACAB	
Cc1nsc(N2CC[C@@H](O)C2)n1	83649345	PQKZKUDAKKZSBG-ZCFIWIBFSA-N	185.252	0.418	0	40	ACAB	
COc1ccc(C2(O)COC2)cc1	84335244	TXYOCRYGTYCMGO-UHFFFAOYSA-N	180.203	0.913	0	40	ACAB	
COC1(C(=O)O)CCC1	95347985	ZKGYKYOWKFMUGF-UHFFFAOYSA-N	130.143	0.640	0	40	ACAB	in-vitro
CC(F)(F)COC[C@@H](O)CO	113127925	DUKJMJUUNYEANS-YFKPBYRVSA-N	170.155	0.011	0	40	ACAB	
Cn1nc2c(c1O)CCC2	116396570	DATJMXUPCFGGKN-UHFFFAOYSA-N	138.170	0.614	0	40	ACAB	
CNCc1c(CO)cnc(C)c1O	121941946	PVYLCYDJIUBXHE-UHFFFAOYSA-N	182.223	0.307	0	40	ACAB	
O=Cc1cc2c(o1)CCNC2	217471740	AJEDRQYSUPJXEK-UHFFFAOYSA-N	151.165	0.738	0	40	ACAB	
CCOCCNc1ncccc1CN	217525234	REGPZAAUDKXMMW-UHFFFAOYSA-N	195.266	0.989	0	40	ACAB	
O=C1OCC[C@@H]1Sc1nnc[nH]1	256028045	QETBIUVTCAZLJD-BYPYZUCNSA-N	185.208	0.212	0	40	ACAB	
O=C1CN(CC2CCCC2)CCN1	306987805	QOYJETWBQGZWFJ-UHFFFAOYSA-N	182.267	0.608	0	40	ACAB	
CCOC(=O)c1ccn(N)c1	585672588	VBGYWFSEXIYBFX-UHFFFAOYSA-N	154.169	0.379	0	40	ACAB	
O[C@@H]1COC[C@H]1OCC1CCC1	828868295	MZMCWKUNQISPAP-RKDXNWHRSA-N	172.224	0.563	0	40	ACAB	
COC(=O)[C@H]1COC[C@H](F)C1	953033781	KLKZQWNTWHMKSB-PHDIDXHHSA-N	162.160	0.534	0	40	ACAB	
CCCCNC(=O)c1cn(C)nc1N	1548919445	WGQCAYCLFNSOLX-UHFFFAOYSA-N	196.254	0.532	0	40	ACAB	
O=C1CCN(Cc2ccccc2)N1	180056	NDZNPLRKGDSLQX-UHFFFAOYSA-N	176.219	0.924	0	40	ACAB	in-vitro
COC(=O)CCn1ccc(C)n1	283462	LMOGXBOZXLEWPG-UHFFFAOYSA-N	168.196	0.755	0	40	ACAB	
Nc1nonc1[C@@H](O)c1ccccc1	368799	XMJDQQVVTRVSRN-QMMMGPOBSA-N	191.190	0.734	0	40	ACAB	
CC[C@H](C)NC(=O)[C@@H](C)O	1712687	XTJWSVJLAUEUCQ-NTSWFWBYSA-N	145.202	0.282	0	40	ACAB	
COC1=[N+](C)CCCC1	1719643	ZFOWUIJFWFKDND-UHFFFAOYSA-N	128.195	0.858	0	40	ACAB	
C[C@H](N)[C@H](O)C(=O)OC(C)(C)C	2386544	KMUQLNSVLPPTEO-WDSKDSINSA-N	175.228	0.036	0	40	ACAB	
CC(C)CNC(=O)c1nn(C)cc1N	2537282	DKZCNHKWXXGWPV-UHFFFAOYSA-N	196.254	0.388	0	40	ACAB	
COC(=O)/C(Cl)=C(/Cl)C(N)=O	2567156	DQXKFQZCPYSRDG-IHWYPQMZSA-N	198.005	0.334	0	40	ACAB	
Cc1nc(N)sc1S(=O)(=O)O	3123727	ILGZGZSPCMKSEQ-UHFFFAOYSA-N	194.237	0.280	0	40	ACAB	
CC(C)O[C@H]1CCS(=O)(=O)C1	4934134	YXPMOSSOTPVGRF-ZETCQYMHSA-N	178.253	0.599	0	40	ACAB	
N=C(N)SC1=CS(=O)(=O)CC1	5034100	LHNHIPABTZBETK-UHFFFAOYSA-N	192.265	0.273	0	40	ACAB	
CCOC(=O)[C@H]1CC(C)(C)OC1=O	5082537	ZBLCRMTYDQGIOK-ZCFIWIBFSA-N	186.207	0.891	0	40	ACAB	
COC(=O)[C@@H]1CN2CCC1CC2	5240132	RSOWDTALVBLZPE-MRVPVSSYSA-N	169.224	0.501	0	40	ACAB	in-vitro
CC(C)NC(=O)c1cnccn1	5384429	DLFPZLKEZOVQNJ-UHFFFAOYSA-N	165.196	0.615	0	40	ACAB	
C[C@H]1CC(=O)Nc2ncnc(N)c21	5551481	UNSUEBMSRFIJOT-BYPYZUCNSA-N	178.195	0.505	0	40	ACAB	
C[n+]1ccccc1N	13129802	SSDQZFNBHWFLIZ-UHFFFAOYSA-O	109.152	0.093	0	40	ACAB	
CCOC[C@H](CN(CC)CC)NC	19365972	MSECGHNZLBOEAN-JTQLQIEISA-N	188.315	0.953	0	40	ACAB	
Nc1cnn(CC(=O)N2CCCC2)c1	19746035	RWCHLZBUGLZXJZ-UHFFFAOYSA-N	194.238	0.088	0	40	ACAB	
COC(=O)N(C)CCCN	19834317	HJAOATOMSQGQPD-UHFFFAOYSA-N	146.190	0.033	0	40	ACAB	
c1cc(CN2CCNCC2)on1	20253465	LQODNXYCBXGONE-UHFFFAOYSA-N	167.212	0.080	0	40	ACAB	
Cc1cccc2no[n+]([O-])c12	34215938	KQQHBJZOWUYLPF-UHFFFAOYSA-N	150.137	0.770	0	40	ACAB	
CCOC(=O)C[C@H](O)C(F)F	34286280	AVOIWRHEAKPCCW-BYPYZUCNSA-N	168.139	0.566	0	40	ACAB	
CCc1c[nH]c(N)n1	36458493	RFDQETHJZZCIIU-UHFFFAOYSA-N	111.148	0.554	0	40	ACAB	
C1CNCCN(C[C@H]2CCOC2)C1	38087002	WGFJRRTWIAMHMD-SNVBAGLBSA-N	184.283	0.318	0	40	ACAB	
Nc1ccc(N)c2[nH]ncc12	40762769	HPDUOIDFHRYULE-UHFFFAOYSA-N	148.169	0.727	0	40	ACAB	
Cc1ccc(N2CCC[C@H](O)C2)nn1	41045231	NNMHKNXTAOPNHU-VIFPVBQESA-N	193.250	0.746	0	40	ACAB	
CN(CCO)CC(=O)c1cccs1	48937273	NXIDFTOHKZHAAP-UHFFFAOYSA-N	199.275	0.855	0	40	ACAB	
CCN1CCc2nc(N)nc(C)c2C1	49474125	OGZQEJZSGQHNMG-UHFFFAOYSA-N	192.266	0.745	0	40	ACAB	
Cc1nn(C)c(C)c1C(=O)NC1CC1	70225332	POQYMCGNODZXHB-UHFFFAOYSA-N	193.250	0.929	0	40	ACAB	
Cc1cnc(N(C)[C@@H]2CCNC2)nc1	70896738	PDPULNQRIZWOJD-SECBINFHSA-N	192.266	0.583	0	40	ACAB	
CNC(=O)C[C@H](C)C1CCNCC1	72208252	VMYFLQSVLAJKJP-QMMMGPOBSA-N	184.283	0.758	0	40	ACAB	
O=CN1CCC[C@@H]1c1ccc(=O)[nH]c1	72212244	XUQDQNCFBYCPIV-SECBINFHSA-N	192.218	0.668	0	40	ACAB	
Nc1cc(Br)cnn1	91301620	VIZZTROFAJLFML-UHFFFAOYSA-N	174.001	0.821	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CCNC[C@H]21	95496188	KIYLOHWSTSEQQB-FSDSQADBSA-N	155.197	0.317	0	40	ACAB	
NNc1cncc(C(F)(F)F)n1	95704694	UADBWJMKXBVDJY-UHFFFAOYSA-N	178.117	0.781	0	40	ACAB	
CN1CC[C@@]12CCNC2	95936730	GFANVZVARJDUIM-SSDOTTSWSA-N	126.203	0.054	0	40	ACAB	
N[C@H]1CCO[C@]2(C1)CN1CCC2CC1	96510428	JLJZZJNTRIPWJN-WDEREUQCSA-N	196.294	0.589	0	40	ACAB	
CCOC(=O)[C@@H]1NC[C@H]2C[C@@H]21	100284653	QJFZMDWMBRUEMA-DSYKOEDSSA-N	155.197	0.157	0	40	ACAB	
CN[C@H]1C(=O)Nc2ccccc2C1=O	102071979	VMJJYFFCWNISEX-MRVPVSSYSA-N	190.202	0.409	0	40	ACAB	
CCSC[C@H](C)NN	104572310	DLUJDBCUSDPZMU-YFKPBYRVSA-N	134.248	0.591	0	40	ACAB	
O=C(O)/C=C\C(F)F	207053303	IAXOWEBVJCVNQS-UPHRSURJSA-N	122.070	0.892	0	40	ACAB	
C[C@@H]1CCNC[C@H]1C(=O)N1CCCC1	217679825	LPRMQFDXQQLJKA-NXEZZACHSA-N	196.294	0.854	0	40	ACAB	
CCOC(=O)[C@@H]1NCC=C1C	222599172	HBDQWZXASDOJQD-SSDOTTSWSA-N	155.197	0.468	0	40	ACAB	
CNc1nc2c(s1)CCNCC2	224627077	XUOGRIUPTQPCSL-UHFFFAOYSA-N	183.280	0.873	0	40	ACAB	
O=C1CC[C@H](C(=O)O)SC1	225799484	ZAXVCRNCUSVRRE-RXMQYKEDSA-N	160.194	0.536	0	40	ACAB	
CCOC(=O)/C=C1\CCNC[C@@H]1F	584905896	WXHCYTYDTLSRIT-IVGLGHLBSA-N	187.214	0.807	0	40	ACAB	
COC(=O)c1ncc(OC)o1	1406334	VGWHLCLCKMXXIQ-UHFFFAOYSA-N	157.125	0.470	0	40	ACAB	in-vitro
CSc1nccn[n+]1C	1562882	YDOBHGAHBHIPDC-UHFFFAOYSA-N	142.207	0.023	0	40	ACAB	
C[C@@H]1CCC[C@]1(N)C(=O)O	1665146	HGFKBSQTLAGTNI-IYSWYEEDSA-N	143.186	0.589	0	40	ACAB	
CC(C)=CC(N)=O	1684064	WHNPOQXWAMXPTA-UHFFFAOYSA-N	99.133	0.438	0	40	ACAB	
O=C(c1ccccn1)N1CCOCC1	1737756	FWUVIDBCGSLNND-UHFFFAOYSA-N	192.218	0.554	0	40	ACAB	
COC(=O)N(C)C	5957314	SELYJABLPLKXOY-UHFFFAOYSA-N	103.121	0.314	0	40	ACAB	
CNC[C@H](O)c1ccccc1O	5996398	YVGQHEIZCSVQHE-VIFPVBQESA-N	167.208	0.645	0	40	ACAB	
CCOc1ccccc1NC(=O)CN	11956904	QKOQRDDQEBCMAM-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	
O=C(O)CCCC[C@@H](O)CC(=O)O	12493577	ARJZZFJXSNJKGR-ZCFIWIBFSA-N	190.195	0.467	0	40	ACAB	endogenous,in-man
OC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CO	17835665	YSVZGWAJIHWNQK-SPJNRGJMSA-N	156.225	0.633	0	40	ACAB	
Cn1ncc2c1CCC2=O	18740324	GSAMEEHCCNXVQT-UHFFFAOYSA-N	136.154	0.549	0	40	ACAB	
Cc1ccnc([C@@H]2COCCN2)n1	19686707	HUNQCLSCUREBLH-QMMMGPOBSA-N	179.223	0.446	0	40	ACAB	
CC(C)(O)c1cccc(CO)n1	22016921	XYZUUYCGBQQGRC-UHFFFAOYSA-N	167.208	0.801	0	40	ACAB	
COC(=O)C1=C(N)C[C@H](C)S1	26421962	LPYZNWJFABEWMK-BYPYZUCNSA-N	173.237	0.855	0	40	ACAB	
N[C@@H]1CC[C@@H](C(F)(F)F)NC1=O	32628953	VJRHPNDTTZGATG-DMTCNVIQSA-N	182.145	0.155	0	40	ACAB	
NC(=O)c1ccc2[nH]ccc2n1	34060573	VTWOTSSMNJVBTN-UHFFFAOYSA-N	161.164	0.662	0	40	ACAB	
C/C=C/c1c[nH]c(=O)[nH]c1=O	34407779	PPTBYVVCEZHLQZ-NSCUHMNNSA-N	152.153	0.096	0	40	ACAB	
C[C@@H]1COCCN1c1ccc(N)nc1	35774382	IQUGNNDVJSMDAA-MRVPVSSYSA-N	193.250	0.889	0	40	ACAB	
NC[C@H]1CCC[C@@H]1N1CCOCC1	37156979	DDIJIFBJNGYVQA-ZJUUUORDSA-N	184.283	0.446	0	40	ACAB	in-vitro
CC[C@H]1CNCCC1=O	38250898	OIKJFJVXBZTLGL-LURJTMIESA-N	127.187	0.575	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1C[C@@H]1CN	39377156	SYDJIQQFQOUGPS-RITPCOANSA-N	143.186	0.144	0	40	ACAB	in-vitro
CCN(C)C[C@@H]1CCNC1	51889419	QWVOIUJSOWUXNE-MRVPVSSYSA-N	142.246	0.548	0	40	ACAB	in-vitro
C[C@](O)(CC(=O)O)C1CC1	52248938	JJFXQJBFHPQYFY-ZETCQYMHSA-N	144.170	0.622	0	40	ACAB	in-vitro
CC1(C)OCC2(CNC2)CO1	61958000	XPJFNPHFUUEMJY-UHFFFAOYSA-N	157.213	0.359	0	40	ACAB	
COCC1CCN(CCO)CC1	70533859	CAVZXTBNONQSOV-UHFFFAOYSA-N	173.256	0.337	0	40	ACAB	
O=c1[nH]ccc2c1CCO2	82410847	DQTBCNOWIRPUOL-UHFFFAOYSA-N	137.138	0.310	0	40	ACAB	
C[C@@H](CC(=O)O)c1cnn(C)c1	82853573	YJSJARAPVZKFMR-LURJTMIESA-N	168.196	0.998	0	40	ACAB	
c1cnc([C@H]2CNCCCO2)cn1	82871461	XOXYCCANJJKJKP-SECBINFHSA-N	179.223	0.528	0	40	ACAB	
CO[C@H](C)c1noc([C@@H](C)N)n1	86573901	MBGLYKNVQICAKL-RFZPGFLSSA-N	171.200	0.797	0	40	ACAB	
c1nc2c(n1C1CC1)CCNC2	90225592	IJAJWDVNQRQBJG-UHFFFAOYSA-N	163.224	0.864	0	40	ACAB	
N[C@H]1COc2ccccc2C1=O	95397339	GQGXWCHTYSBDRU-ZETCQYMHSA-N	163.176	0.589	0	40	ACAB	in-vitro
CCOC(=O)C1(F)[C@H]2CC(N)C[C@H]21	97758608	ZUQKXXIHAPJOLT-JDFUCDQSSA-N	187.214	0.625	0	40	ACAB	
c1cn(C[C@@H]2CCCN2)nn1	98213675	MJIWVLBPVFCYJB-ZETCQYMHSA-N	152.201	0.030	0	40	ACAB	
COc1cccc2c1CC[C@@]2(N)CO	107424611	MLIRBZHGONGQNF-LLVKDONJSA-N	193.246	0.788	0	40	ACAB	
O=C(O)[C@H](O)CC(F)(F)F	116696983	FGKVOERQNLHPOO-UWTATZPHSA-N	158.075	0.384	0	40	ACAB	
Cc1cc(C(=O)O)cc(=O)n1C	168364352	GYMLKVABUBRXLQ-UHFFFAOYSA-N	167.164	0.392	0	40	ACAB	
C[C@]1(O)OC(=O)c2cccnc21	197498351	GDNMCJBDTFUNTE-QMMMGPOBSA-N	165.148	0.417	0	40	ACAB	
CN1C[C@H](N)[C@@H](O)c2ccccc21	216593864	YAUMVRNIWZRHFZ-WPRPVWTQSA-N	178.235	0.497	0	40	ACAB	
CC(=O)N1C[C@@H]2C[C@@]1(C)CCC2=O	225797210	NXQUOPOFVUNHAN-WCBMZHEXSA-N	181.235	0.976	0	40	ACAB	
Cc1cc(CN2CCOCC2)no1	231390784	LSTRUDBLDCLEBD-UHFFFAOYSA-N	182.223	0.815	0	40	ACAB	
Cc1nn(C)cc1C(=O)n1cccn1	730698	LTYVSBKJSVXKOZ-UHFFFAOYSA-N	190.206	0.614	0	40	ACAB	
CNC1CCC(NC)CC1	2015195	XDCMXOFKBHKHGP-UHFFFAOYSA-N	142.246	0.736	0	40	ACAB	
CC(C)CN1C(=O)CNC1=S	2735441	MNYCMOFXDCBGPY-UHFFFAOYSA-N	172.253	0.359	0	40	ACAB	in-vitro
CSC(=S)NCC(=O)O	6425078	CVYLWKKBVGCWBQ-UHFFFAOYSA-N	165.239	0.309	0	40	ACAB	
COC(=O)c1ccc(C(=O)OC)[nH]1	14684357	PMRHDIDDAMSGAA-UHFFFAOYSA-N	183.163	0.588	0	40	ACAB	in-vitro
CN(C)C(=O)NCCCC(=O)O	20205767	ZCCZLISQMDFYDR-UHFFFAOYSA-N	174.200	0.122	0	40	ACAB	
OC[C@H]1NCc2ccccc21	24317804	WYIZHVASMVUIDK-SECBINFHSA-N	149.193	0.823	0	40	ACAB	
Cc1ccn2ncnc2c1N	32914739	NFBSZNXUTDROHL-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	in-vitro
O=S(=O)(C1CC1)N1CCCC1	34115612	RTPJLHFUSKYLND-UHFFFAOYSA-N	175.253	0.574	0	40	ACAB	
CCOc1cncc(N)n1	39235980	TZSLKMXBFQUHIZ-UHFFFAOYSA-N	139.158	0.458	0	40	ACAB	
O=C1C[C@H]2C(=O)C[C@@H]3C(=O)C[C@H]1C32	39278000	AIVBTFLUSREYRO-WDVXCGPYSA-N	178.187	0.370	0	40	ACAB	
Nc1cc(=O)[nH]n1-c1ccc(F)cc1	40907097	KRSFBYCHYMVLQN-UHFFFAOYSA-N	193.181	0.887	0	40	ACAB	
CCC(=O)OC[C@@H]1CCNC1	42768975	DZABSSLCAIHBIK-SSDOTTSWSA-N	157.213	0.549	0	40	ACAB	
COC(=O)CCOC[C@H]1CCNC1	42774337	IMBFZWORPYLRDZ-QMMMGPOBSA-N	187.239	0.176	0	40	ACAB	
O=C(O)c1c[nH]c2[nH]ccc(=O)c12	44712595	RWCYMPXTFJSERK-UHFFFAOYSA-N	178.147	0.554	0	40	ACAB	
NCCOc1ncccc1F	54701243	WLBCBPACGYFDSD-UHFFFAOYSA-N	156.160	0.558	0	40	ACAB	
CCOc1ncnc2c1CNCC2	57217681	VROMRJBUZCYJBV-UHFFFAOYSA-N	179.223	0.521	0	40	ACAB	in-vitro
OC1CCN(c2nncs2)CC1	69967778	SWQXKRLOYXXAEE-UHFFFAOYSA-N	185.252	0.499	0	40	ACAB	
C[C@@H]1CC[C@](N)(CO)C1	70645228	BQLOTSKFDCQLRE-RNFRBKRXSA-N	129.203	0.496	0	40	ACAB	
CNC(=O)C[C@H](C)[C@@H]1CCCCN1	72208212	LFUUZWSVQOMCLZ-IUCAKERBSA-N	184.283	0.901	0	40	ACAB	
COC(=O)c1ncnc(OC)c1C	72233254	VKYOMASQLXPBAN-UHFFFAOYSA-N	182.179	0.580	0	40	ACAB	
CCCOCCOCCN	74495433	UPYSGFWVMLQLGJ-UHFFFAOYSA-N	147.218	0.388	0	40	ACAB	
CC1(C)C[C@H](C(=O)O)CN1	76575818	LTVCDYJGFRJIDI-YFKPBYRVSA-N	143.186	0.459	0	40	ACAB	
Cc1n[nH]c2nc(O)c(C(=O)O)cc12	82388491	ZUMWYZGNRIUSLQ-UHFFFAOYSA-N	193.162	0.670	0	40	ACAB	in-vitro
O=C(O)[C@H]1Cc2cn[nH]c2C1	82407854	ZFXGXZDJEMDXPJ-BYPYZUCNSA-N	152.153	0.209	0	40	ACAB	
NC[C@H]1CCC2(C1)OCCO2	82846085	WXYAYVWLCURXPF-ZETCQYMHSA-N	157.213	0.488	0	40	ACAB	
CCOC(=O)[C@H](N)C1CCC1	87585362	UZHAOXIDNMVYQX-SSDOTTSWSA-N	157.213	0.677	0	40	ACAB	
C[C@@H]1C[C@H](N)CC[C@H]1O	90136841	GEVHPGXCGOVPDK-FSDSQADBSA-N	129.203	0.495	0	40	ACAB	
NC/C=C\I	95093923	AKQLQLNMWKTCLK-UPHRSURJSA-N	182.992	0.894	0	40	ACAB	
CO[C@@H]1CNCC[C@H]1C	95942577	IQBKJJJAWSBSAH-RNFRBKRXSA-N	129.203	0.631	0	40	ACAB	in-vitro
CN1C(=O)[C@H](N)[C@@H]1c1ccc(F)cc1	96526121	ZBYRVAMORWQPFU-BDAKNGLRSA-N	194.209	0.666	0	40	ACAB	
C1=C[C@@H]2NC[C@@H]2C1	202769446	JVMATCACPSLCKZ-WDSKDSINSA-N	95.145	0.534	0	40	ACAB	
C[C@H](O)c1cccc2cnnn12	212153901	OFARTHAJSJAAFS-LURJTMIESA-N	163.180	0.783	0	40	ACAB	
C[C@H]1C[C@@H](OCCF)CN1	217867380	HODNQNNGJWSAAB-NKWVEPMBSA-N	147.193	0.723	0	40	ACAB	
CN1C(=O)C[C@H]2C[C@@H](C(=O)O)[C@H]1C2	252499634	SDCMXEIQUZFUBN-RRKCRQDMSA-N	183.207	0.328	0	40	ACAB	
Nc1nc2c(s1)CCNC2=O	1083813788	HOPPXFPPEKHUKU-UHFFFAOYSA-N	169.209	0.011	0	40	ACAB	
CN(C)c1ccnc(-n2ccnc2)n1	1775986091	UPBLJIGYDRSSAM-UHFFFAOYSA-N	189.222	0.728	0	40	ACAB	
CNC(=O)[C@]1(C)CC[C@@H](N)C1	1848350366	FCBGDYTVNTYTRS-HTRCEHHLSA-N	156.229	0.250	0	40	ACAB	
O=[N+]([O-])C1=C(Cl)CS(=O)(=O)C1	1313064	GKHMOTGGQAOCDH-UHFFFAOYSA-N	197.599	0.142	0	40	ACAB	
O=C(NC/C=C/CO)c1ccccc1	1614423	RMVHXXQSKYWSDW-SNAWJCMRSA-N	191.230	0.965	0	40	ACAB	
O=P1(N2CCOCC2)OCCO1	1653665	XNRNRZPJPOXWLY-UHFFFAOYSA-N	193.139	0.474	0	40	ACAB	
O[C@H]1CC[C@H]2CCCN[C@H]2C1	4005635	CFYDLDXIZVAABZ-VGMNWLOBSA-N	155.241	0.899	0	40	ACAB	
Cc1cc(C(N)=S)n(C)n1	4277268	RVWYPAZKPYVUDC-UHFFFAOYSA-N	155.226	0.363	0	40	ACAB	in-vitro
O[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	4786747	XZDKBXDSOIMBNM-XJHPQEAJSA-N	168.236	0.774	0	40	ACAB	
Nc1ccc([C@H]2OCOC[C@@H]2O)cc1	8782746	ZARWRSAEAFVTAB-VHSXEESVSA-N	195.218	0.675	0	40	ACAB	
Nc1ccc(-n2nccn2)nc1	12601537	POAADVIZZNCRBS-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	in-vitro
CNC[C@@]12C=C[C@@](C)(C[C@@H](O)C1)O2	13410211	GYFKEMWJNPKAJW-KXUCPTDWSA-N	183.251	0.444	0	40	ACAB	
N=C1NC(=S)N[C@H](c2ccc[nH]2)N1	34926993	WOLSVKAFQZNQPE-RXMQYKEDSA-N	195.251	0.015	0	40	ACAB	
O[C@H]1COC[C@@H]1NCc1ccccc1	37873810	PPYCPKIAXTYTGE-QWRGUYRKSA-N	193.246	0.536	0	40	ACAB	
CC[C@H](N)[C@H](O)C(F)(F)F	43384948	GWSYPURAMKENMH-IMJSIDKUSA-N	157.135	0.647	0	40	ACAB	in-vitro
O=CN1CCN(c2nccs2)CC1	57469799	OYWOQCCTDFSVCY-UHFFFAOYSA-N	197.263	0.422	0	40	ACAB	
C[C@@H](NC(=O)C(N)=O)c1ccccc1	59391862	GONPQKPUEZNGNG-SSDOTTSWSA-N	192.218	0.349	0	40	ACAB	
C[C@@H]1C(=O)CCN1C	59684491	VEUYRZJQDCCKKP-RXMQYKEDSA-N	113.160	0.280	0	40	ACAB	in-vitro
O[C@H]1CCO[C@@]2(CCOC2)C1	69852946	KQNMYMQMKJZLAB-YUMQZZPRSA-N	158.197	0.317	0	40	ACAB	in-vitro
CCOc1nccc(N)c1N	71255638	AFQKVMQKBJOHTJ-UHFFFAOYSA-N	153.185	0.645	0	40	ACAB	
CN1CCN([C@@H]2CC[C@H](N)C2)CC1	71499439	GOJZQFAKBDQWEN-VHSXEESVSA-N	183.299	0.114	0	40	ACAB	
CN1CCN(c2cccc(N)n2)CC1	72192459	SBHJKIRVTPGZOV-UHFFFAOYSA-N	192.266	0.416	0	40	ACAB	
Clc1cc(N2CCOCC2)cnn1	72233299	MFXHCXHSPGVZRQ-UHFFFAOYSA-N	199.641	0.967	0	40	ACAB	
COC[C@@H]1CCCCN1CCN	79391982	ZOGFVHFOHYWWAB-VIFPVBQESA-N	172.272	0.446	0	40	ACAB	
CCNC[C@@H](O)C(F)(F)F	82680445	JMZHIEFIHACQKS-SCSAIBSYSA-N	157.135	0.519	0	40	ACAB	in-vitro
CN1CC[C@@H](CCCN)C1	82839187	RLIPJKXTTARVGJ-MRVPVSSYSA-N	142.246	0.677	0	40	ACAB	
CN(C)c1ccncc1C(=O)O	83269910	SGDPQPBBDRJLJY-UHFFFAOYSA-N	166.180	0.846	0	40	ACAB	in-vitro
NC[C@H]1CC[C@H](C(=O)O)CC1	100007011	GYDJEQRTZSCIOI-KNVOCYPGSA-N	157.213	0.836	0	40	ACAB	fda
N=c1ccc2ccccc2n1N	100018258	WDRONSIUETVCRF-UHFFFAOYSA-N	159.192	0.835	0	40	ACAB	
CC(C)C1=NNC(=O)C1	100362662	FWQHEVSBIIZUNR-UHFFFAOYSA-N	126.159	0.518	0	40	ACAB	
OCCOCCN[C@@H]1C[C@H]2CC[C@H]1C2	101617089	CKSLRMYFXJVCKG-GARJFASQSA-N	199.294	0.774	0	40	ACAB	
c1ncc(CC2CNC2)cn1	104692948	LYOAJKZSWMEHFM-UHFFFAOYSA-N	149.197	0.239	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@@H]1CN	199749180	NQUSSXIAPPUSEW-UOQJWNSWSA-N	172.228	0.564	0	40	ACAB	
CNC(=O)c1cc(N)ccc1NC	225451019	MCBIPJXLMOGGHJ-UHFFFAOYSA-N	179.223	0.670	0	40	ACAB	
CC(C)(C(=O)O)n1cc(CF)nn1	225808710	PGWCRLFFQMLCKO-UHFFFAOYSA-N	187.174	0.567	0	40	ACAB	
CC(C)c1nccn1[C@@H]1COC[C@H]1O	306253677	KUACLYJQEWHOFB-RKDXNWHRSA-N	196.250	0.939	0	40	ACAB	
CN(C)c1ccc2nonc2c1N	2196182	ZZSBFYCJHLWUNQ-UHFFFAOYSA-N	178.195	0.871	0	40	ACAB	
NS(=O)(=O)CCc1ccccc1	3632227	ROZCUVMFXOURIS-UHFFFAOYSA-N	185.248	0.518	0	40	ACAB	in-vitro
COCC(=O)Nc1cccnc1	5329506	PTVHRRYVTCIVRG-UHFFFAOYSA-N	166.180	0.667	0	40	ACAB	
N=C(N)NCc1cccc(F)c1	6535008	HNPHEZIYSZIWHH-UHFFFAOYSA-N	167.187	0.809	0	40	ACAB	
O=c1oc2ccccc2n(O)c1=O	16545129	KRAHOMRDNAPXMQ-UHFFFAOYSA-N	179.131	0.192	0	40	ACAB	
COc1nc(OC)c(C=O)s1	20445553	SERPDSQWFDEXHJ-UHFFFAOYSA-N	173.193	0.973	0	40	ACAB	in-vitro
CC(C)(C)n1cc(C(=O)C(=O)O)cn1	32628339	POJJDOVBFHAMAZ-UHFFFAOYSA-N	196.206	0.905	0	40	ACAB	
NCC(=O)c1cccc(O)c1	33610216	SCHLZTPPFPHHPY-UHFFFAOYSA-N	151.165	0.534	0	40	ACAB	in-vitro
Nc1nc2occ(O)c2o1	39118504	ULZVGTVRIKQJNI-UHFFFAOYSA-N	140.098	0.709	0	40	ACAB	
NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1	39987570	XZKFUKODIJEUCG-VHSXEESVSA-N	196.294	0.984	0	40	ACAB	
O=C(O[C@@H]1CCNC1)c1ccncc1	42768331	QDOIALQJBGRNGH-SECBINFHSA-N	192.218	0.600	0	40	ACAB	
CNC[C@H]1C[C@]1(C)COC	54589180	LQNCBZXWMTYXBX-HTQZYQBOSA-N	143.230	0.878	0	40	ACAB	
CC[C@@H](N)CN1C(=O)NC(C)(C)C1=O	57846419	GKYGBHWSWLOHNY-ZCFIWIBFSA-N	199.254	0.054	0	40	ACAB	in-vitro
NC(=O)N1CCc2ccc(N)cc2C1	62702394	LRIYPWGMOVKQMY-UHFFFAOYSA-N	191.234	0.706	0	40	ACAB	
COC[C@@H](N)C1CCOCC1	68957518	KDCRMCSYRICXJG-MRVPVSSYSA-N	159.229	0.387	0	40	ACAB	
NC(=O)c1ccc(N2CCC2)nc1	70453833	NQZFUIBRJPEBGM-UHFFFAOYSA-N	177.207	0.391	0	40	ACAB	
Cc1cc(O)ccc1C(N)=O	71453593	DRVUKSMTYSCDOB-UHFFFAOYSA-N	151.165	0.800	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]cc1[C@@H](C)O	72223757	PAIYSANORKYJQB-ZCFIWIBFSA-N	153.181	0.737	0	40	ACAB	
Nc1nnnn1-c1ccc(F)cc1	73733833	XEPIHVUVYPUSCR-UHFFFAOYSA-N	179.158	0.384	0	40	ACAB	
O[C@@H](C[C@H]1COCCN1)c1ccco1	78210700	RSRQLBAKFRYJDI-IUCAKERBSA-N	197.234	0.692	0	40	ACAB	
CCS(=O)(=O)[C@H](C)C(C)=O	81907154	QASMULZAWYJJEY-ZCFIWIBFSA-N	164.226	0.399	0	40	ACAB	
O[C@@H]1COCC1(F)F	81914671	PVWAPSUNVVAGKE-GSVOUGTGSA-N	124.086	0.013	0	40	ACAB	
NCc1cccc2nccn12	82408862	UZQKOHKNWONJDB-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	
CNC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O	85385570	ZAAFBPZHGNHDTO-RNSXUZJQSA-N	197.278	0.920	0	40	ACAB	
CO[C@@H](C)CN[C@H]1CCN(C)C1	96528810	NPXMVHXOTUCGBB-IUCAKERBSA-N	172.272	0.315	0	40	ACAB	
N[C@@H]1CCC=CCC[C@H]1O	104586763	FVPPTIGGPXYPJA-HTQZYQBOSA-N	141.214	0.805	0	40	ACAB	
O=Cc1ccc(CO)nc1	221197535	OWOTXNPAASJZFG-UHFFFAOYSA-N	137.138	0.386	0	40	ACAB	
Cc1cnn(C)c1CNCCCCO	256052602	NYRQVPZLBCNBRL-UHFFFAOYSA-N	197.282	0.591	0	40	ACAB	
O[C@@H]1[C@@H]2CC[C@H]1[C@@H]1C=C[C@H]2O1	261828424	ODCKPDUHGXHCDF-HJYDLFPTSA-N	152.193	0.711	0	40	ACAB	
CC(=O)N1C[C@@H]2CN(C3CC3)C[C@@H]2C1	585383044	YWWFDASXHJJCNA-AOOOYVTPSA-N	194.278	0.559	0	40	ACAB	
CCOC(=O)[C@H]1CCCN1C(C)=O	586910	JAYYFYOXZUMYNH-MRVPVSSYSA-N	185.223	0.560	0	40	ACAB	
O=C1CCN[C@@H]2CCC[C@H]12	1235047	ARUFORLDGOXCSV-NKWVEPMBSA-N	139.198	0.718	0	40	ACAB	in-vitro
CCOC(=O)[C@H](C(=O)O)C(C)C	1597057	HIAMVOUYSXARIQ-LURJTMIESA-N	174.196	0.906	0	40	ACAB	
C[C@@H](N)C[C@@H](C)N	1720435	JGQDLMSXMOGEMC-RFZPGFLSSA-N	102.181	0.071	0	40	ACAB	
CC[C@H]1CNC[C@]1(C)C(=O)O	4204083	BLZJBHSEVGRBAJ-XPUUQOCRSA-N	157.213	0.707	0	40	ACAB	
CCNc1ncnc2[nH]ncc12	4353368	SBDWBYNASHULMY-UHFFFAOYSA-N	163.184	0.785	0	40	ACAB	
O=C1NC(=O)[C@@H](c2cccc(F)c2)N1	4945755	TWBWZNDMRYTCAD-SSDOTTSWSA-N	194.165	0.706	0	40	ACAB	
CCOC(=O)C(=O)N[C@H](C)CC	5593270	XUIVXBFJAHRWIO-ZCFIWIBFSA-N	173.212	0.464	0	40	ACAB	
CC(=O)NC1=NC(=O)[C@H](C)S1	8994630	KXKXQJLFKWPTNA-VKHMYHEASA-N	172.209	0.140	0	40	ACAB	
C[C@@H]1C[C@@H](O)/C=C/[C@@H](O)/C=C\C(=O)O1	14594567	MKPZLFSGCUYQEY-FCOVNKKWSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
CSc1nc(N)n2nc(C)cc2n1	16942429	SHUSXPMWXKJAEY-UHFFFAOYSA-N	195.251	0.737	0	40	ACAB	
C[C@H]1CNC[C@H](C)N1C	22910956	QHVYJSBQXIIROJ-BQBZGAKWSA-N	128.219	0.298	0	40	ACAB	in-vitro
C[C@H]1CCC(=O)c2nccc(=O)n21	34099510	YQGXEDNTJHSGRK-LURJTMIESA-N	178.191	0.781	0	40	ACAB	
CN(C)C(C)(C)N	34465686	ZJKFTPOETPLINY-UHFFFAOYSA-N	102.181	0.243	0	40	ACAB	
COCCN[C@H](C)CC(=O)OC	35747530	YAXHUZVIOQAVNS-SSDOTTSWSA-N	175.228	0.174	0	40	ACAB	
CCN(CC)C(=O)c1cc(N)nn1C	36644415	PNKMODHDGISNJV-UHFFFAOYSA-N	196.254	0.484	0	40	ACAB	
c1cnc(CNC2CC2)cn1	36947984	NMTUGAGZKXGHCF-UHFFFAOYSA-N	149.197	0.729	0	40	ACAB	
Nc1nccn1Cc1ccccn1	37483152	IJZORTFIPUTJBO-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	
C1CN([C@H]2CCSC2)CCN1	38086628	LVROFFNCKIOFQB-QMMMGPOBSA-N	172.297	0.397	0	40	ACAB	in-vitro
COC(OC)N1CCCC1	39401607	BCMOEKZVKFIWCA-UHFFFAOYSA-N	145.202	0.659	0	40	ACAB	
CC(C)C(=O)O[C@H]1CCCNC1	42769005	MCXULDOFPGGIDU-QMMMGPOBSA-N	171.240	0.938	0	40	ACAB	
O=C(O)CCC1OCCCO1	43214124	BWKVHROEJJTCAU-UHFFFAOYSA-N	160.169	0.614	0	40	ACAB	
CCOc1cncc(C(=O)O)n1	44548083	VMJSYBHXLNZKBA-UHFFFAOYSA-N	168.152	0.574	0	40	ACAB	
COC(=O)C[C@@H](C)C[C@H](O)OC	44713483	WYFHZATUSQBEFK-NKWVEPMBSA-N	176.212	0.541	0	40	ACAB	
NC(=O)CNCc1ccccc1	53040633	COMVTJIXFQQFIN-UHFFFAOYSA-N	164.208	0.262	0	40	ACAB	in-vitro
O[C@]1(C(F)(F)F)CCCNC1	57218886	SCISXSIATSHKKJ-RXMQYKEDSA-N	169.146	0.663	0	40	ACAB	
CC[C@@]1(O)CCCOC1	70017240	JAKZLLNDXJAZPB-SSDOTTSWSA-N	130.187	0.938	0	40	ACAB	
c1nc([C@H]2CCCN2)no1	70131295	ATFSESSLTKRXKN-RXMQYKEDSA-N	139.158	0.494	0	40	ACAB	in-vitro
CO[C@H]1[C@@H](C(=O)O)C1(C)C	76576500	LQMCBSPUZOFCAP-WHFBIAKZSA-N	144.170	0.742	0	40	ACAB	
CCCN1C(=O)CC[C@H]1CC(=O)O	77312137	OLNRYIJLDVURDG-ZETCQYMHSA-N	185.223	0.862	0	40	ACAB	in-vitro
Cn1cc2c(n1)CNCC2	82410752	FZZXGYLVQRHUIN-UHFFFAOYSA-N	137.186	0.066	0	40	ACAB	
NCc1nc2cnccc2o1	82840131	PCWWGHJKLXHBKR-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
O=C1CCC[C@H]([C@H]2CCCCN2)N1	85385346	GWZUFBUPTHVQJY-RKDXNWHRSA-N	182.267	0.797	0	40	ACAB	
COCCN1C[C@@H]2CN[C@H](C)[C@@H](C2)C1	95093774	BLSKHUSLROYWLV-VWYCJHECSA-N	198.310	0.563	0	40	ACAB	
CCCC[C@@H]1NC(=S)N(C)C1=O	95863063	LOKAZAAHJOOIAP-LURJTMIESA-N	186.280	0.892	0	40	ACAB	
CCNC(=O)N1Cc2cncnc2C1	96025519	FDYHSEREYONQJS-UHFFFAOYSA-N	192.222	0.522	0	40	ACAB	
Cc1cc(C(N)=O)cnc1F	96675762	LEEDTZCLFWGCQT-UHFFFAOYSA-N	154.144	0.628	0	40	ACAB	
COCC(=O)N[C@H]1CC[C@H](N)CC1	100809679	SCLWTHCFOIFAIL-OCAPTIKFSA-N	186.255	0.019	0	40	ACAB	
Nc1ncnn2cc(Cl)cc12	104684238	QVUPXJKWAPPSNF-UHFFFAOYSA-N	168.587	0.965	0	40	ACAB	
Cc1cc(N)n(CCF)n1	107263900	WOCQGFPWRUHCFK-UHFFFAOYSA-N	143.165	0.743	0	40	ACAB	
COC(=O)C[C@@H](O)C(C)C	139185074	HIUDWDUEXPJHRR-ZCFIWIBFSA-N	146.186	0.566	0	40	ACAB	in-vitro
O=C1C=C(c2ccccc2F)C(=O)N1	149423474	ZUTMERHIOKPHOA-UHFFFAOYSA-N	191.161	0.866	0	40	ACAB	
Cn1cnc2c(C(F)F)nc(N)nc21	217640508	LRRFPGVVQAKLGT-UHFFFAOYSA-N	199.164	0.883	0	40	ACAB	
CCN(CC)CCN[C@@H]1CCC[C@@H]1N	218872886	RDTPHUODLJPWJK-WDEREUQCSA-N	199.342	0.798	0	40	ACAB	
OCc1nnc(-c2ccncc2)o1	219027694	QLELHGIVWKXKRX-UHFFFAOYSA-N	177.163	0.624	0	40	ACAB	
OCc1cc(C2CCOCC2)[nH]n1	256050486	FEUPGTYDRRMMAI-UHFFFAOYSA-N	182.223	0.796	0	40	ACAB	
COC(=O)c1c[nH]c2nccnc12	261265111	MOVHVDLLQHFLBS-UHFFFAOYSA-N	177.163	0.745	0	40	ACAB	
C[C@]12CNC[C@H]1COC2	407986254	TXLAYODJGYCSDO-NKWVEPMBSA-N	127.187	0.242	0	40	ACAB	
Cn1nc(O)c2c(c1=O)CCCC2	634584290	YMLSPRYFBPPCGP-UHFFFAOYSA-N	180.207	0.365	0	40	ACAB	
C[C@H]1CN(C)[C@@H](C)CC1=O	1055289	VQHHMWWQNKUPKH-BQBZGAKWSA-N	141.214	0.916	0	40	ACAB	in-vitro
CC[C@H]([C@@H](N)C(=O)O)C(F)(F)F	1578610	JEKWFJBBRBTZMQ-QWWZWVQMSA-N	185.145	0.987	0	40	ACAB	
CC(=O)N1Cc2c(N)ncnc2[C@H]1C	4823113	NAXMEWWOVWHRTI-RXMQYKEDSA-N	192.222	0.482	0	40	ACAB	
O=C1Nc2ncccc2C(=O)C1(F)F	6528412	YPUQLOGTQFTPSG-UHFFFAOYSA-N	198.128	0.852	0	40	ACAB	
Cc1ccc(CNC(=O)[C@H](C)N)cc1	11957409	KYVYBUUMXKYYSV-VIFPVBQESA-N	192.262	0.958	0	40	ACAB	
COc1cccc(CNN)c1OC	19387016	AYYRMTIGXJSIRY-UHFFFAOYSA-N	182.223	0.667	0	40	ACAB	
NC[C@@H](N)c1c(F)cccc1F	35677064	UXHWVPQAZDPIPR-SSDOTTSWSA-N	172.178	0.923	0	40	ACAB	
CC[C@@H]1C[C@]1(N)C(=O)OC	39083124	OGJFOUDGUGGQPA-IYSWYEEDSA-N	143.186	0.287	0	40	ACAB	
COC[C@H](C)F	39270106	IINJUNCYXOVPGN-BYPYZUCNSA-N	92.113	0.991	0	40	ACAB	
CN(C)CCCOC1CCNCC1	40240367	HYBWJSXMJVVCOE-UHFFFAOYSA-N	186.299	0.707	0	40	ACAB	in-vitro
Cc1nc2c(o1)CNCC2	40434632	CPHRKSFJZPVYRA-UHFFFAOYSA-N	138.170	0.629	0	40	ACAB	
Cc1nc(CN)sc1CC(=O)O	49806057	FNKXQISXMXHKDK-UHFFFAOYSA-N	186.236	0.537	0	40	ACAB	
CC1(C)CNCCNC1	71788798	MPEHMHGIZSYABM-UHFFFAOYSA-N	128.219	0.205	0	40	ACAB	
CCC(=O)[C@@H](N)C(C)C	72208885	QDKQUZGTROWGGW-ZETCQYMHSA-N	129.203	0.949	0	40	ACAB	
O=C1Cc2ncccc2O1	72231365	FNPYPLBPZILBRT-UHFFFAOYSA-N	135.122	0.543	0	40	ACAB	
C[C@H](O)CO[C@@H]1CCOC1	74923647	YXQHTMHKFJDEHB-NKWVEPMBSA-N	146.186	0.173	0	40	ACAB	in-vitro
CCOC(=O)c1cncc(CO)c1	75844599	KVLGRHMHNMGGCH-UHFFFAOYSA-N	181.191	0.751	0	40	ACAB	
Cc1oc(CN)nc1C(=O)O	75844965	LRGOPKLRRPYNCL-UHFFFAOYSA-N	156.141	0.140	0	40	ACAB	
C[C@@H](O)c1ncc(F)cn1	77028419	QYBNANBJFUDNAI-SCSAIBSYSA-N	142.133	0.669	0	40	ACAB	
Cc1ncccc1C[C@H](N)C(=O)O	83273621	UNSSAEKZPYMJDO-QMMMGPOBSA-N	180.207	0.344	0	40	ACAB	
Cc1cnc2nc(N)sc2n1	84225582	RSRNQVPDWFVKGU-UHFFFAOYSA-N	166.209	0.977	0	40	ACAB	
OCC12CC(CCN1)C2	95743062	NZPQUUKDWPIDAW-UHFFFAOYSA-N	127.187	0.121	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]1c1cncnc1	96529754	OTZPGMGFSWZANJ-RQJHMYQMSA-N	164.164	0.665	0	40	ACAB	
O=C1NC(=O)[C@@]2(c3ccccc3)C[C@H]12	100221463	GBKKVNBNBVUCIV-LDYMZIIASA-N	187.198	0.601	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC[C@H]1N2	100410905	DQASNVBNVNCIGT-FSDSQADBSA-N	155.197	0.300	0	40	ACAB	in-vitro
N[C@H]1C[C@H]2C[C@@H](C(=O)O)[C@H]1C2	108625123	FDKRNUDLJGQKFB-GBNDHIKLSA-N	155.197	0.444	0	40	ACAB	
CCCC[C@@H]1CNC[C@H]1O	141235813	UVWVUZCZKQAXTE-HTQZYQBOSA-N	143.230	0.757	0	40	ACAB	
CCOC(=O)C(F)(F)[S@](C)=O	217573564	CXOMEBAPDMHKMA-NSHDSACASA-N	186.179	0.521	0	40	ACAB	
C[C@H]1C[C@@](C)(CO)C[C@@H]1O	217890063	KABUWTLLELAVLS-BIIVOSGPSA-N	144.214	0.776	0	40	ACAB	
CC(C)[C@@H]1C[C@@H](O)[C@H](C)N1	242701726	WMPXZLYSZSKPML-BIIVOSGPSA-N	143.230	0.754	0	40	ACAB	
CCOC(=O)c1cc(C=O)n(CC)n1	252510188	ZDIFQZADUHCTRP-UHFFFAOYSA-N	196.206	0.892	0	40	ACAB	
CN(C(=O)C1CC1)[C@@H]1CC[C@H]1O	585298472	VTXFZMYAQYADRE-HTQZYQBOSA-N	169.224	0.378	0	40	ACAB	
O[C@@H]1CC(F)(F)[C@@H]1F	616568021	XAJDIGRYVBZHHA-PWNYCUMCSA-N	126.077	0.724	0	40	ACAB	
COCc1cc2n(n1)CCNC2	685937820	UGEVBRZYZYHDGW-UHFFFAOYSA-N	167.212	0.133	0	40	ACAB	
CC[C@H]1C[C@H](C(=O)O)CC(=O)N1	1592534	WDCNXODZAAVYAP-WDSKDSINSA-N	171.196	0.376	0	40	ACAB	in-vitro
NCC(=O)Nc1ccc(O)cc1	1671837	KSHDSWRHTYVABI-UHFFFAOYSA-N	166.180	0.289	0	40	ACAB	in-vitro
O=C(O)C1=CCC[C@@H]2C(=O)OCC[C@@H]12	1679049	KDURBVWVKPMAQB-XPUUQOCRSA-N	196.202	0.971	0	40	ACAB	
CCOCCOC	2563430	CAQYAZNFWDDMIT-UHFFFAOYSA-N	104.149	0.669	0	40	ACAB	
CNCC(=O)NCc1ccccc1	12243747	XJMFSXXPSYKZHK-UHFFFAOYSA-N	178.235	0.522	0	40	ACAB	in-vitro
CCN(CC)CC[C@@H](N)C(=O)O	19422164	TXJCSRZHJCNEBF-SSDOTTSWSA-N	174.244	0.130	0	40	ACAB	
COCCN1CCC[C@H]1CN	19843277	ZYIDBOZXSPLZTK-QMMMGPOBSA-N	158.245	0.056	0	40	ACAB	
CCN1CCN([C@H](C)C(=O)O)CC1	19850370	LFXONUASTZCXSI-MRVPVSSYSA-N	186.255	0.097	0	40	ACAB	
O=C(O)/C=C1\CN2CCC1CC2	20440273	HMBAIVPRKWEZCY-VMPITWQZSA-N	167.208	0.723	0	40	ACAB	in-vitro
CC(C)(NC[C@H]1CCCO1)C(=O)O	22122487	PSTPJEWKOBHZDQ-SSDOTTSWSA-N	187.239	0.618	0	40	ACAB	
CC1CCN(C(N)=S)CC1	22209708	NKZTZMGHVVUYMR-UHFFFAOYSA-N	158.270	0.962	0	40	ACAB	
Nc1nnc(-c2ccno2)o1	26423850	OFSMUZYIYKTUDB-UHFFFAOYSA-N	152.113	0.307	0	40	ACAB	in-vitro
CC(C)[C@@H](N)CCC(=O)O	26441380	HYYFSIISRIDZPM-LURJTMIESA-N	145.202	0.835	0	40	ACAB	
CC[C@@H](C(=O)O)n1ccnc1	37374118	RYIFBESXYBFFFR-LURJTMIESA-N	154.169	0.919	0	40	ACAB	
C[C@H](O)CNCCNCc1ccco1	38234303	WXMNZVVKEGUODK-VIFPVBQESA-N	198.266	0.340	0	40	ACAB	
O=[P@@](O)(CO)c1ccccc1	38844258	SYBJZXZBVFWDAO-UHFFFAOYSA-N	172.120	0.532	0	40	ACAB	
COC(=O)Cc1ccoc1	39207606	WDIDUBGASVNQFE-UHFFFAOYSA-N	140.138	0.995	0	40	ACAB	
C[C@]1(N)CCC[C@H]1N	39406866	LZCZJOQIFNWYCU-RITPCOANSA-N	114.192	0.215	0	40	ACAB	
Cc1nc2nonc2[nH]1	40175438	ULULJCANYCFWEI-UHFFFAOYSA-N	124.103	0.254	0	40	ACAB	
C[C@]1(N)CCCC[C@@H]1C(=O)O	41701780	QGQOGLOVEDHNKE-SVRRBLITSA-N	157.213	0.979	0	40	ACAB	in-vitro
COCCOc1cccnc1C(=O)O	42393992	PWLOFEDIFBTCBH-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	
Cn1cc(-c2ocnc2C(=O)O)cn1	43304645	RMHQDIJEJPSDQQ-UHFFFAOYSA-N	193.162	0.773	0	40	ACAB	in-vitro
Oc1cncc(Br)n1	44120052	QCGHZWCRHNVMGM-UHFFFAOYSA-N	174.985	0.945	0	40	ACAB	
O[C@@H]1CCN(CC2CC2)C1	61708283	RHDBNZQLTMCVIW-MRVPVSSYSA-N	141.214	0.463	0	40	ACAB	
C1C[C@H](NC2CC2)CO1	70962323	HTBLNGCMUPXGKA-ZETCQYMHSA-N	127.187	0.527	0	40	ACAB	
CC(C)([C@H](CN)CO)N1CCCC1	72210343	BHHSEOJXMSSBPF-SECBINFHSA-N	186.299	0.428	0	40	ACAB	
COC(=O)[C@@H](O)c1ccncc1	72417685	NFZOUDITUCCKQD-ZETCQYMHSA-N	167.164	0.288	0	40	ACAB	
CC1(N)CCS(=O)CC1	76577527	WUVPMWAKUNVVPO-UHFFFAOYSA-N	147.243	0.246	0	40	ACAB	
Nc1csc2c1CCNC2	82406943	OJKDABLZEUOWKC-UHFFFAOYSA-N	154.238	0.976	0	40	ACAB	
CN1CC[C@@](C(=O)O)(C(F)(F)F)C1	82557270	YCYUVEPWNGWDMF-ZCFIWIBFSA-N	197.156	0.955	0	40	ACAB	
Cc1nc2cc(C(N)=O)ccc2n1C	82588283	BGSUYFNREGIXKN-UHFFFAOYSA-N	189.218	0.981	0	40	ACAB	
CO[C@H]1[C@H](C(=O)O)C12CCOCC2	96509552	QSNRBCVBMUZJMR-RQJHMYQMSA-N	186.207	0.513	0	40	ACAB	
CN1[C@@H]2CC[C@@H]1CC(N)C2	100000529	HJGMRAKQWLKWMH-HTQZYQBOSA-N	140.230	0.570	0	40	ACAB	
CN(C(=O)[C@H]1CC1(C)C)[C@H]1CCNC1	221286471	ASIHVYOLHPUGGV-DTWKUNHWSA-N	196.294	0.853	0	40	ACAB	
CC(C)CN1C[C@@H]2CON[C@H]2C1	248219767	HMOHEDLKZLBLQH-BDAKNGLRSA-N	170.256	0.478	0	40	ACAB	
CC[C@@]1(C)C[C@@]1(N)C(=O)O	256052995	PPDKKMDHICBBHJ-NKWVEPMBSA-N	143.186	0.589	0	40	ACAB	
CC(C)c1c[nH]c(N)c1C(N)=O	257197745	IFQJBBWNZHUMAT-UHFFFAOYSA-N	167.212	0.819	0	40	ACAB	
C[C@H](C(=O)N1CCC1)n1cccn1	306381488	OWHOVAPZPFLXQN-MRVPVSSYSA-N	179.223	0.676	0	40	ACAB	
O=C(O)[C@H]1C[C@@H](F)CCO1	953108855	PBHKGKZRTIOCRN-CRCLSJGQSA-N	148.133	0.588	0	40	ACAB	
CN1CC=C(N2CCOCC2)CC1	1401405	DCFOWKDNANGCTA-UHFFFAOYSA-N	182.267	0.538	0	40	ACAB	
O=C1NN[C@H]2CCCC[C@@H]2O1	1563081	CWAXWNITFMJFSY-WDSKDSINSA-N	156.185	0.542	0	40	ACAB	
CC(=O)Nc1cccc(C(N)=O)c1	1591238	MBSMXWYXNULTJJ-UHFFFAOYSA-N	178.191	0.744	0	40	ACAB	
COc1cc(N)nc(SC)n1	2576353	FBAYMIJHPUCRMU-UHFFFAOYSA-N	171.225	0.789	0	40	ACAB	in-vitro
C[C@@H]1[N+]([O-])=[N+]([O-])C1(C)C	3141000	NNFXLVRVLTWVKK-BYPYZUCNSA-N	130.147	0.640	0	40	ACAB	
CN1CCC(O)(/C=C/C(C)(C)O)CC1	5395812	MDEMKWKVCVYHON-SNAWJCMRSA-N	199.294	0.770	0	40	ACAB	
C[C@@H]1CCCCN1CC(N)=O	5672491	APOFMXCNXQMJNH-SSDOTTSWSA-N	156.229	0.346	0	40	ACAB	
COC(=N)NC(=O)c1ccncc1	6169538	MQUWBZNGJAUTEI-UHFFFAOYSA-N	179.179	0.393	0	40	ACAB	
CNc1cc[nH]c(=O)c1NC(C)=O	8652498	JVBNIOBANVAFFK-UHFFFAOYSA-N	181.195	0.375	0	40	ACAB	
NC1CCN(C(=O)c2ccoc2)CC1	12505840	FFFQQRAYJATYKT-UHFFFAOYSA-N	194.234	0.843	0	40	ACAB	in-vitro
NNc1nnc(O)c2cnccc12	16942006	OBURZGDGGFZYGZ-UHFFFAOYSA-N	177.167	0.016	0	40	ACAB	
CNC(=O)COc1cccc(CN)c1	19392254	YDOXBMOFHMCMLP-UHFFFAOYSA-N	194.234	0.270	0	40	ACAB	
N[C@@H]1CCN2CCCC[C@@H]2C1	19483461	QTYYLKWVPVUNET-RKDXNWHRSA-N	154.257	0.962	0	40	ACAB	in-vitro
CCN1CCC[C@@H]1CNCCN(C)C	20054267	ZMVVDZONFGZUNP-LLVKDONJSA-N	199.342	0.622	0	40	ACAB	in-vitro
COCCNc1ccc2nncn2n1	32072544	FGSQIOITICOUIE-UHFFFAOYSA-N	193.210	0.183	0	40	ACAB	
CO[C@@H](CN)C(F)(F)F	37169895	FNSRYZFYBKMUCL-VKHMYHEASA-N	143.108	0.522	0	40	ACAB	in-vitro
CC(=O)c1ccn(C)c(=O)c1	39069602	QFQLAWSUSPMLDI-UHFFFAOYSA-N	151.165	0.588	0	40	ACAB	in-vitro
Cc1cccnc1NC(=O)[C@H](C)N	40456484	ROCCVOGJWLBQOP-ZETCQYMHSA-N	179.223	0.676	0	40	ACAB	
C[C@@H]1CCCCN1CC(=O)N(C)C	41362574	ASZORCMRTYJNPV-SECBINFHSA-N	184.283	0.949	0	40	ACAB	
Cc1nc(N)nc(C)c1C(=O)O	54836248	MWCIFNSXTVBSQE-UHFFFAOYSA-N	167.168	0.374	0	40	ACAB	in-vitro
CSc1nc(C)c(C=O)c(N)n1	66351441	ALESZODLOWUYEM-UHFFFAOYSA-N	183.236	0.902	0	40	ACAB	
Nc1cccnc1OC1COC1	71791886	RMQCPISTCFMDNY-UHFFFAOYSA-N	166.180	0.441	0	40	ACAB	
CNC(=O)C[C@H](C)[C@H](C)N	72208150	LDMSWPARUFWQGE-WDSKDSINSA-N	144.218	0.106	0	40	ACAB	
CN1CC[C@@H](CCC(=O)O)C1	82405974	CCORADZIMOQBJM-SSDOTTSWSA-N	157.213	0.803	0	40	ACAB	
C1COCC[C@H](C2CC2)N1	82838586	BSFNBKNONSHMAU-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	
CCc1cn[nH]c1C(=O)O	83962099	QBKKXFTYXKONGJ-UHFFFAOYSA-N	140.142	0.670	0	40	ACAB	
CC(C)OC1CC(N)C1	84450551	QSYRQGYQALOVOO-UHFFFAOYSA-N	129.203	0.901	0	40	ACAB	in-vitro
Nc1cc(C2CCC2)n(CCO)n1	95094087	PNEJLCCLRRDMNN-UHFFFAOYSA-N	181.239	0.725	0	40	ACAB	
N[C@@]12C[C@@H]1CN(C(=O)c1ccco1)C2	96249235	IHWUOFILXCXWTK-GMSGAONNSA-N	192.218	0.453	0	40	ACAB	
CC1(N2CCCCC2)CNC1	96328407	QRSGPLWMHWNZFC-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	
CC1(C)OCCO[C@H]1C(=O)O	96509482	SRESANIHJGCUBN-YFKPBYRVSA-N	160.169	0.265	0	40	ACAB	
NN[C@H]1C[C@@H]2CC[C@@H]1C2	100471103	LVNOTBRXUIUZQB-QYNIQEEDSA-N	126.203	0.638	0	40	ACAB	
CC1=[N+]([O-])[C@@H](O)C(C)(C)[N+]([O-])=C1C	100736557	DSGAEJCTADBXBG-ZETCQYMHSA-N	186.211	0.039	0	40	ACAB	
CC(F)(F)CCN	107256007	INUCXBIYHAIRNX-UHFFFAOYSA-N	109.119	0.990	0	40	ACAB	
Cc1ncn([C@H]2CCCNC2)n1	108332197	LRQHOLZUBUSPHO-QMMMGPOBSA-N	166.228	0.511	0	40	ACAB	
O=CC1=NN[C@@H](C(F)F)C1	217740351	AHNBVNLWVBKXPU-SCSAIBSYSA-N	148.112	0.168	0	40	ACAB	
NC(=O)[C@H]1CCO[C@@H]1C(F)F	225755213	YCDOLUCSKSODAN-IMJSIDKUSA-N	165.139	0.142	0	40	ACAB	
CCN1C[C@@H]2CCCN[C@H]2C1	245204684	FZQMPENIEFPXAB-IUCAKERBSA-N	154.257	0.690	0	40	ACAB	
COC(=O)c1cc2n(n1)CCCCO2	258830320	FRZYFPLSQAEMSW-UHFFFAOYSA-N	196.206	0.842	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2COC[C@H]21	307520087	XHCMKCDMGJXYGI-KVQBGUIXSA-N	142.154	0.354	0	40	ACAB	
CN1CC2(CCNCC2(F)F)C1	953028913	NHUYAVDRXDIWGH-UHFFFAOYSA-N	176.210	0.547	0	40	ACAB	
[O-][n+]1onc2cc(F)c(F)cc21	118614	KPBMUSNYISGMMP-UHFFFAOYSA-N	172.090	0.739	0	40	ACAB	
O=[N+]([O-])Nc1ccc(Cl)nn1	967197	UJGJMUKTKKWYGW-UHFFFAOYSA-N	174.547	0.734	0	40	ACAB	
CC1(C)OC(=O)C[C@@H]1CCN	1747461	KOBOVULAOYQRNM-LURJTMIESA-N	157.213	0.677	0	40	ACAB	
C[C@@H](F)[C@H](C)[C@H](N)C(=O)O	2025534	OBENHMXGKAZGKQ-LMVFSUKVSA-N	149.165	0.392	0	40	ACAB	
C/C=C(/C)CO	2037669	NEJDKFPXHQRVMV-HYXAFXHYSA-N	86.134	0.945	0	40	ACAB	
CN1[C@@H]2C=C[C@H]1CC(O)C2	2389808	GXSKBBRWKUAYEJ-DHBOJHSNSA-N	139.198	0.380	0	40	ACAB	
c1ccc(-c2nncnn2)cc1	5064254	BDOSMWXSWHOGDF-UHFFFAOYSA-N	158.164	0.934	0	40	ACAB	
COCC(=O)NC1CCCC1	5355684	BLMAIVKQGZKSBC-UHFFFAOYSA-N	157.213	0.692	0	40	ACAB	
COC(=O)NCCCNC(=O)OC	5914606	KPPQHGGHTCGGOK-UHFFFAOYSA-N	190.199	0.089	0	40	ACAB	
O=C(O)C[C@H](O)c1cccc(O)c1	6092474	KHTAGVZHYUZYMF-QMMMGPOBSA-N	182.175	0.900	0	40	ACAB	endogenous,in-man
CCOC[C@H](C)C(=O)O	10715412	ZBIAIQCCZGYWSP-YFKPBYRVSA-N	132.159	0.744	0	40	ACAB	
CC[C@H](C)[C@H](N)C(=O)N1CCCC1	11959221	IMCMJLZQYAUSFW-IUCAKERBSA-N	184.283	0.982	0	40	ACAB	
Cn1c(CCN)nc2cccnc21	14988105	ODOBGNCJWFQPNV-UHFFFAOYSA-N	176.223	0.470	0	40	ACAB	
CCn1nnc(C)c1CO	19039881	PHOJLUCEXDPOKW-UHFFFAOYSA-N	141.174	0.099	0	40	ACAB	
O=C(O)CC(=O)NCc1ccccc1	20205071	PYTVEPCKCCIOQK-UHFFFAOYSA-N	193.202	0.778	0	40	ACAB	
Cc1nc(N)c2c(c1C)C(=O)NC2=O	20518212	YLPLUSYOINKUAG-UHFFFAOYSA-N	191.190	0.164	0	40	ACAB	
CCCCN1CC[C@H](N)C1	31996455	WZQVWDRDYHYXBG-QMMMGPOBSA-N	142.246	0.820	0	40	ACAB	
N[C@H]1CCOC[C@@H]1OCC1CC1	36306020	RXMZDEUIGVJQHU-IUCAKERBSA-N	171.240	0.529	0	40	ACAB	
C[C@H](N)C(=O)Nc1ccc(O)cc1	37040505	VKFBFGWCYFWFQT-LURJTMIESA-N	180.207	0.678	0	40	ACAB	
CCC[C@@H](CO)N1CCNCC1	38120865	CYPYMTUXBWPDSO-VIFPVBQESA-N	172.272	0.053	0	40	ACAB	in-vitro
C[C@]1(CCO)CO1	38457923	LMMGAGCAEGFLMD-YFKPBYRVSA-N	102.133	0.158	0	40	ACAB	
COc1c(F)cccc1C(N)=O	38529937	RKGVNFPHEWAMEI-UHFFFAOYSA-N	169.155	0.933	0	40	ACAB	
CN(C1CC1)[C@@H]1CCNC1	39078728	WAAHWPNLOCBILB-MRVPVSSYSA-N	140.230	0.443	0	40	ACAB	
O=C1CNC(=O)n2cccc21	39080107	FTUDALZDGLETTH-UHFFFAOYSA-N	150.137	0.242	0	40	ACAB	
CN(CC(=N)N)C(=O)OC(C)(C)C	42463276	AWOGCTDCOUPHDO-UHFFFAOYSA-N	187.243	0.789	0	40	ACAB	in-vitro
C[C@H](Oc1ccccn1)C(=O)O	59825973	INLOHHUITHYIOO-LURJTMIESA-N	167.164	0.934	0	40	ACAB	
CNC(=O)[C@@H](C)F	64220330	DXZUOIDVYWEBNO-GSVOUGTGSA-N	105.112	0.090	0	40	ACAB	
CCNC(=O)C12CCN(CC1)CC2	68604030	OHIZEZVQYGIFHK-UHFFFAOYSA-N	182.267	0.608	0	40	ACAB	
NCCO[C@@H](C(=O)O)c1ccccc1	72417734	XWTFTXOZJDAXRO-SECBINFHSA-N	195.218	0.788	0	40	ACAB	
CC[C@@H](C)NC(=O)/C=C\C(=O)O	104148104	VAAVFCMZCPYORB-WWVFMHICSA-N	171.196	0.542	0	40	ACAB	
CC12C3[C@H]4C5[C@H](O)C([C@H]41)[C@H]2[C@H]53	104280753	DKZNKEDWISFGRB-SCXSNEIQSA-N	148.205	0.735	0	40	ACAB	
CC(=O)c1cc(N)ccn1	104590708	NRVJHSSTNWDSHT-UHFFFAOYSA-N	136.154	0.866	0	40	ACAB	
CO[C@@H]1CN[C@@H](C)C1	104604935	NEISDEAQLMENHN-WDSKDSINSA-N	115.176	0.383	0	40	ACAB	
CO[C@@H]1CCNC[C@H]1F	107272512	NKLOYRQCMQNZOI-PHDIDXHHSA-N	133.166	0.333	0	40	ACAB	
CC(C)n1cnc(N)c1C(=O)O	107331662	MZHUNJXDVAKZOZ-UHFFFAOYSA-N	169.184	0.744	0	40	ACAB	
COC(=O)[C@H]1C[C@@H]2CC(=O)N[C@H]1C2	217617420	VSBISYKRJJGXGA-ACZMJKKPSA-N	183.207	0.074	0	40	ACAB	
CCOC(=O)Cc1coc(CN)n1	218702666	ZKOSWYHKQMSUAF-UHFFFAOYSA-N	184.195	0.239	0	40	ACAB	
COCCN[C@@H]1CCC[C@@H]1N	218870728	NRZSYEZHEQNCBW-JGVFFNPUSA-N	158.245	0.102	0	40	ACAB	
O=C1COC[C@@H]2C[C@@H]12	224738065	VPHHXXHZFKDQOU-CRCLSJGQSA-N	112.128	0.222	0	40	ACAB	
CN[C@H]1CC[C@H](N(C)C(C)=O)CC1	247945833	JSQGQYOQHRTRBA-MGCOHNPYSA-N	184.283	0.995	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2CCCN[C@H]21	250433449	UZUQEDOJHUVIDO-RRKCRQDMSA-N	155.197	0.157	0	40	ACAB	
CC[C@@H]1NCCC[C@]12CCC(=O)N2	306142453	WZMNYJRQWLYQRL-WPRPVWTQSA-N	182.267	0.797	0	40	ACAB	
OC[C@@H]1CCOC2(COC2)C1	953119810	GALNADIRTKYTRN-SSDOTTSWSA-N	158.197	0.174	0	40	ACAB	
Cc1nn(C2CNC2)nc1C	1888834338	JOGHBSFZOVNKJE-UHFFFAOYSA-N	152.201	0.039	0	40	ACAB	
CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(C)=O	2055754647	MCKLZFPQYJSUHY-DTWKUNHWSA-N	196.250	0.228	0	40	ACAB	
NC(=O)NCc1ccco1	162619	AUHRREWMYVOMRT-UHFFFAOYSA-N	140.142	0.448	0	40	ACAB	
NC(=O)c1nnsc1N1CCCC1	1416831	NKERPRFPILYRDL-UHFFFAOYSA-N	198.251	0.237	0	40	ACAB	
CC1=C(C)C(=O)OC1	1585192	QHQDWCHELGHSTO-UHFFFAOYSA-N	112.128	0.880	0	40	ACAB	
CC(=O)NC(=O)c1ccccc1	1760644	KGGRQKDGRGUWAT-UHFFFAOYSA-N	163.176	0.963	0	40	ACAB	
NSC(=S)N1CCCC1	3871575	ZXRVVSPLKXIMMD-UHFFFAOYSA-N	162.283	0.974	0	40	ACAB	
C[C@H]1[C@@H](C)[C@@H](O)CCN1C	4343748	RKKHEISNQPMYEF-CSMHCCOUSA-N	143.230	0.707	0	40	ACAB	
CC(C)OC(=O)CCC(=O)NC1CC1	4523814	XZCBANWTBPHDIN-UHFFFAOYSA-N	199.250	0.997	0	40	ACAB	
Nc1nc(S)nc(N)c1N=O	4558963	QGJPVLXLKRTDOI-UHFFFAOYSA-N	171.185	0.328	0	40	ACAB	in-vitro
N=C(NN)NCc1ccc(F)cc1	5010863	JNMXCLUKTDCXES-UHFFFAOYSA-N	182.202	0.313	0	40	ACAB	
NS(=O)(=O)c1nc2ccccc2[nH]1	6490906	XRGHQBXKSHAQRB-UHFFFAOYSA-N	197.219	0.210	0	40	ACAB	in-vitro
CC(C)C[C@@H](C)NN	19273002	UNJASMJCUINBIS-ZCFIWIBFSA-N	116.208	0.884	0	40	ACAB	
CC[C@H](C)NC(=O)[C@H]1CSCN1	19470491	XUTIPTGGKMYYIK-NKWVEPMBSA-N	188.296	0.564	0	40	ACAB	in-vitro
CC(C)C(=O)N1CCCN(C)CC1	20495772	WTQMZSGYZAJCEW-UHFFFAOYSA-N	184.283	0.807	0	40	ACAB	
NNc1cc(F)ccn1	21987580	YXHAHPFQRQFJLX-UHFFFAOYSA-N	127.122	0.506	0	40	ACAB	
CC1COC1	32167244	VJQHJNIGWOABDZ-UHFFFAOYSA-N	72.107	0.653	0	40	ACAB	
CC[C@@H](C)[C@@H](N)CN	35676916	RZPLEXWIJYXQKX-RITPCOANSA-N	116.208	0.319	0	40	ACAB	
CN(C)C(=O)CN(C)c1cnccn1	36393275	MUBBLNXLUZPDDK-UHFFFAOYSA-N	194.238	0.001	0	40	ACAB	
CCNCC(F)F	36947811	UKCJPWSGPORHQG-UHFFFAOYSA-N	109.119	0.861	0	40	ACAB	in-vitro
CCC(CC)(CO)NC	38121147	WQMZHVYCZIIYSU-UHFFFAOYSA-N	131.219	0.757	0	40	ACAB	
C=C(CCN(C)C)C(=O)O	38759489	RBPIYINIVXGGFY-UHFFFAOYSA-N	143.186	0.579	0	40	ACAB	
Nc1ccnc(F)c1N	39116705	IPXZXBOPZPVJHP-UHFFFAOYSA-N	127.122	0.385	0	40	ACAB	
N[C@@H](CCO)c1cncs1	44235481	CAYOANSEYRZPBB-YFKPBYRVSA-N	158.226	0.525	0	40	ACAB	
Cc1c(C(=O)O)nn2c1OCCC2	45929016	VGSCBQSMIDBVTE-UHFFFAOYSA-N	182.179	0.672	0	40	ACAB	
O=Cc1cnn(C[C@H]2CCOC2)c1	54716199	JPLUWGNRPSPPGL-MRVPVSSYSA-N	180.207	0.732	0	40	ACAB	
CC[C@H](CC(=O)O)[C@H](C)N	72208263	SDTXZQOBHPZCPM-NTSWFWBYSA-N	145.202	0.835	0	40	ACAB	
CC(C)c1n[nH]c(C(=O)O)c1CCO	72220448	RHVHTCBFYHEXBM-UHFFFAOYSA-N	198.222	0.766	0	40	ACAB	
O=C1Cc2cc([S@@](=O)O)ccc2N1	82531082	NIVYZLJUZJCZNF-UHFFFAOYSA-N	197.215	0.762	0	40	ACAB	
CCCS(=O)(=O)CCCCCN	82790439	NJUSTKLPXHYFGX-UHFFFAOYSA-N	193.312	0.940	0	40	ACAB	
C[C@]1(C(=O)O)CCCC(=O)N1	84324489	HOPBYOIUUUBQPM-SSDOTTSWSA-N	157.169	0.130	0	40	ACAB	
CN[C@@H]1CC(Br)=NO1	95079912	NSCZZOOSEYHLQE-BYPYZUCNSA-N	179.017	0.661	0	40	ACAB	
C[C@H]1CN(C(=O)NC2CC2)[C@H](C)CO1	95349402	LQJFKQVGAQUJCG-SFYZADRCSA-N	198.266	0.968	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]1c1nnco1	95532247	QYIUSSDHLYJAKB-NTSWFWBYSA-N	182.179	0.736	0	40	ACAB	
COc1ccc(C(C)=O)nn1	95761776	CPTGBBNUPNXHEW-UHFFFAOYSA-N	152.153	0.688	0	40	ACAB	
O[C@@H]1CC(F)(F)C[C@H]1O	95774681	RQJNPJXCMOLSSC-QWWZWVQMSA-N	138.113	0.137	0	40	ACAB	
CCn1ncc(CN(C)CCN)c1C	96523725	SHFGHFLKBNYDDU-UHFFFAOYSA-N	196.298	0.602	0	40	ACAB	
CC(=O)N1CCC(C(C)(C)N)CC1	96864662	PPJFOKAICLLNMA-UHFFFAOYSA-N	184.283	0.982	0	40	ACAB	
FC1(F)[C@@H]2CNCC[C@H]21	100220697	WNYYRDKLJMIYSK-RFZPGFLSSA-N	133.141	0.861	0	40	ACAB	
O=C(O)c1cnc2ccnn2c1O	100311664	QCBDQSUYSJDQDI-UHFFFAOYSA-N	179.135	0.133	0	40	ACAB	
COC(=O)[C@H]1C(=O)C[C@H]2CC[C@H]1N2C	100897096	WXEMSGQRTGSYOG-ZXFLCMHBSA-N	197.234	0.211	0	40	ACAB	in-vitro
CCO[C@@H]1C[C@@H](N)[C@]12CCCO2	102134794	VXTSEPDCQOGHJA-IWSPIJDZSA-N	171.240	0.672	0	40	ACAB	in-vitro
OC[C@@H]1CCO[C@@H]1C(F)(F)F	217609203	WWOIRWKNGJBNCS-WHFBIAKZSA-N	170.130	0.946	0	40	ACAB	
CN1CC[C@@]2(N)C[C@@H]2C1	257985001	KCABONSQESUCGT-RNFRBKRXSA-N	126.203	0.039	0	40	ACAB	
N=c1[nH]cc(C(F)F)c(=N)[nH]1	575628853	DKLLFQCVAXKJBL-UHFFFAOYSA-N	160.127	0.239	0	40	ACAB	
CC[C@H](C)[C@@H](N)C1(O)COC1	584883990	NHTNVXLLEJUAEZ-NKWVEPMBSA-N	159.229	0.121	0	40	ACAB	
CCN(C)C(=O)c1cnn(CC)c1N	1548919251	LUICLUWMJSIKTN-UHFFFAOYSA-N	196.254	0.577	0	40	ACAB	
[O-][n+]1ccccc1[C@@H]1CO1	1573679	NPGSNHCTEMFXEJ-ZETCQYMHSA-N	137.138	0.391	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H](C)C1(OC)OC	1585171	BXIKLYHPKXOHRI-RQJHMYQMSA-N	188.223	0.805	0	40	ACAB	
CC[C@]1(C)NCCO1	1716865	QNXSRVCJDFTLOI-ZCFIWIBFSA-N	115.176	0.732	0	40	ACAB	
Cc1cc(C)n(S(C)(=O)=O)n1	3194794	DMAJVQYNMPXBRE-UHFFFAOYSA-N	174.225	0.308	0	40	ACAB	
CSc1cc(C(=O)O)ncn1	3200433	OQPGYKSUPSFPMQ-UHFFFAOYSA-N	170.193	0.897	0	40	ACAB	
NC(=O)NC[C@@H](O)c1ccccc1	3613299	FLUILQHBSBEUEE-MRVPVSSYSA-N	180.207	0.388	0	40	ACAB	in-vitro
O=NN1CCC[C@@H](C(=O)O)C1	5134614	YGOAQYQGTQBALO-RXMQYKEDSA-N	158.157	0.464	0	40	ACAB	in-vitro
C[C@@H](N)[C@@H](N)CCCCCC(=O)O	19364248	KCEGBPIYGIWCDH-SFYZADRCSA-N	188.271	0.696	0	40	ACAB	in-vitro,metabolite
CC(C)CNC(=O)[C@@H](C)N	19508446	DOHLDWQZEPRKEW-ZCFIWIBFSA-N	144.218	0.106	0	40	ACAB	
CCN1CCN(CCCCCN)CC1	19794295	NZQVWTWHWZATIY-UHFFFAOYSA-N	199.342	0.753	0	40	ACAB	
COC(=O)Cc1cncs1	20272676	JCXJQZZOBOFGTL-UHFFFAOYSA-N	157.194	0.859	0	40	ACAB	
NC1CCN(C[C@@H]2CCOC2)CC1	20521431	WEBTUQJFKGRYNY-VIFPVBQESA-N	184.283	0.446	0	40	ACAB	in-vitro
CC(C)Sc1n[nH]c(N)n1	33413755	BRYMYSNVAZLFNM-UHFFFAOYSA-N	158.230	0.887	0	40	ACAB	in-vitro
COCc1nn(C)cc1C(=O)O	34274868	PPJWEVHXEQVWNP-UHFFFAOYSA-N	170.168	0.265	0	40	ACAB	in-vitro
CC(C)n1cc(C=O)nn1	34402267	KFEIXQJTNLBBLR-UHFFFAOYSA-N	139.158	0.672	0	40	ACAB	in-vitro
CCOC(=O)c1cc(=O)[nH]c(C)n1	35565002	YPCJSMHWIKJHAW-UHFFFAOYSA-N	182.179	0.255	0	40	ACAB	
CC(=O)c1ccc(N)cn1	35570156	YUSDJXUPLQYFJW-UHFFFAOYSA-N	136.154	0.866	0	40	ACAB	
NC(=O)[C@]1(N)CCOc2ccccc21	37870556	WZVJPFDPMBSZEB-JTQLQIEISA-N	192.218	0.108	0	40	ACAB	
CC1(C)[C@@H](N)C[C@@H]1C(=O)O	39083116	HEVNTZPOSTVEDU-UHNVWZDZSA-N	143.186	0.444	0	40	ACAB	
NC1(c2nn[nH]n2)CCCCCC1	40397175	LGDBCXNGDLHRDQ-UHFFFAOYSA-N	181.243	0.708	0	40	ACAB	
Cc1cc[nH]c1CC(=O)O	40546654	AFFRFPLNUZHALX-UHFFFAOYSA-N	139.154	0.950	0	40	ACAB	
CC(C)(NC(=O)c1ccco1)C(=O)O	40909374	SIPOFXKJMXATAQ-UHFFFAOYSA-N	197.190	0.873	0	40	ACAB	
Cn1cc(C(=O)NC2CCCC2)nn1	42381444	QABPXJCBPZWCFQ-UHFFFAOYSA-N	194.238	0.488	0	40	ACAB	
N[C@H]1CCN(C(=O)c2ccccn2)C1	50228610	GOJYQFWQFJESHS-QMMMGPOBSA-N	191.234	0.255	0	40	ACAB	in-vitro
Nc1cccn(CC(F)(F)F)c1=O	50445497	BYGRUUJKXBHKIK-UHFFFAOYSA-N	192.140	0.993	0	40	ACAB	in-vitro
Cc1ccc(CNC[C@H](O)CO)o1	53037708	QIDZJRQUCFAAQG-QMMMGPOBSA-N	185.223	0.031	0	40	ACAB	
CC[C@@H](C)[C@@H](NC(C)=O)C(=O)OC	59585265	JPQWQTHLAKUOOA-HTRCEHHLSA-N	187.239	0.710	0	40	ACAB	
C[C@@H]1C[C@H](NN)CCO1	59622648	VHELWFQUSZKTRS-PHDIDXHHSA-N	130.191	0.017	0	40	ACAB	in-vitro
CC(=O)N(C(C)C)C1CCNCC1	67800787	RUIXNKRFDKFVLD-UHFFFAOYSA-N	184.283	0.995	0	40	ACAB	
CS[C@@H](CO)[C@H](C)N	68577000	HPAAJQUKBGIDMA-WHFBIAKZSA-N	135.232	0.058	0	40	ACAB	in-vitro
C[C@@H](NCC(=O)O)c1nccs1	70733011	UZTAEWVHHUWWNC-RXMQYKEDSA-N	186.236	0.878	0	40	ACAB	
OCc1ccnn1CC(F)(F)F	72209446	OLEOSAFQUZVEJJ-UHFFFAOYSA-N	180.129	0.938	0	40	ACAB	
O=C(O)CC[C@H]1COCCC1=O	82400247	AOMFPMWYEIBERL-LURJTMIESA-N	172.180	0.457	0	40	ACAB	
NCCC1=CCOCC1	83255213	TZQPRJMTBOOQSL-UHFFFAOYSA-N	127.187	0.682	0	40	ACAB	in-vitro
C1C[C@@H]2NCCN3CCO[C@H](C1)[C@@H]23	95218275	LTOFDPPBDAZZBV-IVZWLZJFSA-N	182.267	0.212	0	40	ACAB	in-vitro
CN[C@@H](C(N)=O)c1cccc(F)c1	95619287	OTRJWFIPDLSIIB-MRVPVSSYSA-N	182.198	0.572	0	40	ACAB	in-vitro
OC[C@@H]1C[C@H]1CN1CCCC1	96509339	WPYBEZMKMDTWEN-IUCAKERBSA-N	155.241	0.711	0	40	ACAB	
CN1C(=O)[C@H](N)[C@H]1c1cccc(F)c1	96526111	MOWKJDMCJAISNC-RKDXNWHRSA-N	194.209	0.666	0	40	ACAB	
CN(C)C[C@]12C=C[C@@](C)(CC(=O)C1)O2	100351455	RHOSJXROBRGAPN-QWRGUYRKSA-N	195.262	0.995	0	40	ACAB	
CCN1C[C@@H](C)[C@@H](N)C1	101662427	FHOZBMFXDBJVBS-RQJHMYQMSA-N	128.219	0.285	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C2C[C@H]3C1[C@@H]3C2	104035601	HUVFUOHAFNPPOE-IZIXOJRVSA-N	138.166	0.973	0	40	ACAB	
CN(C)c1nc(C(=O)O)co1	107326613	XGWZFXHKPFYTPL-UHFFFAOYSA-N	156.141	0.439	0	40	ACAB	
O=Cc1nc(CC(=O)O)co1	108277692	JCCIKLAGPBFMNW-UHFFFAOYSA-N	155.109	0.114	0	40	ACAB	
CC1(C)[C@@H](O)C[C@]1(C)O	143711363	JNLQFFLZEDIPNF-FSPLSTOPSA-N	130.187	0.528	0	40	ACAB	
CC[C@@H](N)[C@@H](CO)SC1COC1	163413145	CTKQWJNNTDWETL-HTQZYQBOSA-N	191.296	0.217	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2	165217867	VHNIZIZEEWIZLK-YWIQKCBGSA-N	170.208	0.566	0	40	ACAB	
CCC[C@H](N)CN1CCC[C@H]1CO	242522404	IQUUVHNPUODLLD-UWVGGRQHSA-N	186.299	0.571	0	40	ACAB	
CC[C@]1(C)C[C@]1(NC(C)=O)C(=O)O	256054844	YAUVVNSDDGXMHP-BDAKNGLRSA-N	185.223	0.766	0	40	ACAB	
Cc1cc(C(=O)N[C@H]2CC[C@H]2O)no1	585298365	URBCXGHAUJDMDR-POYBYMJQSA-N	196.206	0.236	0	40	ACAB	
O=c1cccnn1CCN1CCCC1	585384838	YXQXPBNRAUAUBB-UHFFFAOYSA-N	193.250	0.339	0	40	ACAB	
NC(=O)C1CC2(CSC2)C1	718437661	LFOIFGPQOPIJIN-UHFFFAOYSA-N	157.238	0.615	0	40	ACAB	
N=C(N)Cc1cccc(C(=O)O)c1	2599212	JQCBHVKQBLOSBD-UHFFFAOYSA-N	178.191	0.863	0	40	ACAB	
Nc1nc(=O)ss1	8737721	XEDZVTRVAYFLRL-UHFFFAOYSA-N	134.185	0.147	0	40	ACAB	
NC(=S)CC(=O)N1CCCCC1	9193751	FBMIKPMPNVWMDE-UHFFFAOYSA-N	186.280	0.675	0	40	ACAB	in-vitro
Cc1ccc(N[N+](=O)[O-])nc1	13214339	YUWXJDHMCNCPNX-UHFFFAOYSA-N	153.141	0.994	0	40	ACAB	
CNC[C@H](C)C(=O)OC	13355654	SXSWYMMPWYAQNU-YFKPBYRVSA-N	131.175	0.015	0	40	ACAB	in-vitro
CN(C)CC(=O)Nc1nccs1	14152889	GQOFDBYYFWTNOV-UHFFFAOYSA-N	185.252	0.643	0	40	ACAB	
C[C@@H](O)C[C@H]1CCCCN1	14695438	GFKFBLJVPWRDEL-HTQZYQBOSA-N	143.230	0.899	0	40	ACAB	in-vitro
COc1ccc2c(c1)oc(=O)n2C=O	16227831	QMUUFAPGPDIPDJ-UHFFFAOYSA-N	193.158	0.641	0	40	ACAB	
C[C@@H]1C[C@H]1C(=O)N1CCNCC1	20284252	SMLHLXHCIJUNJT-HTQZYQBOSA-N	168.240	0.074	0	40	ACAB	in-vitro
CC(C)N1CC[C@@]2(CCCNC2)C1=O	23508805	PLEIPYGKMVZPFM-LLVKDONJSA-N	196.294	0.997	0	40	ACAB	
N[C@@H]1CN(Cc2ccccc2)C[C@H]1O	34484687	ZANDUPWJZBUGCQ-GHMZBOCLSA-N	192.262	0.190	0	40	ACAB	
CN(CCN)CC(F)F	37756107	HZWVDKDSDLHMCO-UHFFFAOYSA-N	138.161	0.142	0	40	ACAB	in-vitro
CC(C)[C@H]1SC(=O)NC1=O	39103672	CJDWRXRYXXZOFA-SCSAIBSYSA-N	159.210	0.994	0	40	ACAB	
CC[C@@]1(C)O[C@H]1C(=O)OC	39340080	HTSLJNQJVVFIQA-CAHLUQPWSA-N	144.170	0.727	0	40	ACAB	
OCCOCCOc1ccccc1O	39988592	GFRGVAWVWVGMFB-UHFFFAOYSA-N	198.218	0.780	0	40	ACAB	
O=C(O)C1(NC2CC2)CCC1	52140252	JMMZRRDWPNYJSP-UHFFFAOYSA-N	155.197	0.746	0	40	ACAB	
NCCN1CCc2ccccc2C1=O	58521254	JNVPZHOHKBJTOO-UHFFFAOYSA-N	190.246	0.644	0	40	ACAB	in-vitro
Cn1nccc1CC1CCNCC1	69021864	HPOODBWTDRQKOO-UHFFFAOYSA-N	179.267	0.962	0	40	ACAB	
COC(=O)[C@@H](N)CC1CC1	69553575	FNMJQKSDSQUBJY-LURJTMIESA-N	143.186	0.287	0	40	ACAB	in-vitro
CCC(CC)NC(=O)COC	70223333	HYKPXSQAZUHVKZ-UHFFFAOYSA-N	159.229	0.938	0	40	ACAB	
COCc1onc(C)c1C(=O)OC	72194343	WNSITPQKZXAENL-UHFFFAOYSA-N	185.179	0.916	0	40	ACAB	
O=CC(=O)c1ccncc1	72230695	TZFYLDICGWHVGE-UHFFFAOYSA-N	135.122	0.463	0	40	ACAB	
Nc1ccccc1[C@H]1CNC(=O)C1	82869048	DJMNHXSIOQYAAT-SSDOTTSWSA-N	176.219	0.872	0	40	ACAB	
C=CC(=O)NC[C@H]1CCC[C@@H]1O	84225583	GTALRHRSULXOMD-SFYZADRCSA-N	169.224	0.450	0	40	ACAB	
c1cc(N2C[C@@H]3CNC[C@@H]3C2)ncn1	85283579	LFWSZTKFMMDFGI-DTORHVGOSA-N	190.250	0.132	0	40	ACAB	
NC1=C(Br)C=NCN1	90587667	PFZBSCFSCZIKFK-UHFFFAOYSA-N	176.017	0.141	0	40	ACAB	
NCCn1nc2c(cc1=O)CCCC2	95097582	PYEBWJYHUVUYJA-UHFFFAOYSA-N	193.250	0.081	0	40	ACAB	
CS[C@@H]1CNC[C@H]1N1CCCC1	95348362	DWOLKHBYIGXPSE-RKDXNWHRSA-N	186.324	0.786	0	40	ACAB	in-vitro
CC(=O)N[C@@H](C)c1ncc(F)cn1	95629779	PEZGEWRPYXVHEJ-YFKPBYRVSA-N	183.186	0.813	0	40	ACAB	
CCO[C@@H]1C[C@@](N)(C(=O)O)C1(C)C	95884104	SYHVEFMYHPPEGV-HZGVNTEJSA-N	187.239	0.604	0	40	ACAB	in-vitro
CCOC1(OCC)C[C@@H]1N	96509502	AUBAHJOVNOHOEV-LURJTMIESA-N	145.202	0.487	0	40	ACAB	
O=C1NCC2CC1C2	97758327	GVCMHUXWDUDOFA-UHFFFAOYSA-N	111.144	0.142	0	40	ACAB	
NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100449178	RKSWLMCWQKHBKD-VWDOSNQTSA-N	123.199	0.990	0	40	ACAB	
OP1OCCO1	100534775	GRZZTYUZNNKOFW-UHFFFAOYSA-N	108.033	0.252	0	40	ACAB	
CN1CC=C(N2CCN(C)CC2)CC1	100911975	KKKIRHHSASWSGN-UHFFFAOYSA-N	195.310	0.453	0	40	ACAB	
C[C@H]1CCN(C)[C@@H](CN)C1	101629580	SQAOMMIAXLVXMC-JGVFFNPUSA-N	142.246	0.675	0	40	ACAB	in-vitro
COC(=O)[C@@H]1NC[C@@H]2[C@@H]1C2(C)C	103722996	KCIDWDVSBWPHLH-DSYKOEDSSA-N	169.224	0.403	0	40	ACAB	
CC1(C)C[C@]2(C)O[C@H]2C(=O)N1	104495088	FRLKVIXBUZDQBP-XNCJUZBTSA-N	155.197	0.442	0	40	ACAB	
CN1CCC[C@H](O[C@H]2CCNC2)C1	109689247	XIVNNKOFRKWACO-UWVGGRQHSA-N	184.283	0.459	0	40	ACAB	
CC1(C)CO[C@H]1CO	200021769	RRGZEWCTGRLQTQ-YFKPBYRVSA-N	116.160	0.404	0	40	ACAB	
C[C@@H]1C[C@@H](CO)c2cnn(C)c2N1	225812685	VKOHPTCOTGYEIE-RQJHMYQMSA-N	181.239	0.700	0	40	ACAB	
c1cnc([C@H]2CNCCCO2)nc1	256051068	HOKFWIVWZGJADU-MRVPVSSYSA-N	179.223	0.528	0	40	ACAB	
Cc1sc2[nH]c(=O)[nH]c(=O)c2c1C	98604	DBDWJBNPOZKDOJ-UHFFFAOYSA-N	196.231	0.895	0	40	ACAB	
O=C1CS[C@@]2(CN3CCC2CC3)N1	191477	APJNBAHDDFOIDD-SECBINFHSA-N	198.291	0.271	0	40	ACAB	
Cc1cc2c(c(=O)[nH]1)CN(C)CC2	2121475	KTQAQKAGNIORCY-UHFFFAOYSA-N	178.235	0.671	0	40	ACAB	biogenic
CCCOc1cnc(N)[nH]c1=O	3130144	SDIJBDCRHVHBJD-UHFFFAOYSA-N	169.184	0.141	0	40	ACAB	
C[C@H](c1cc[nH]n1)n1cncn1	5211668	JUQYUICLZWLXOV-ZCFIWIBFSA-N	163.184	0.611	0	40	ACAB	
O[C@@H](c1ccccc1)c1nc[nH]n1	5487491	LMZVNLVHAMIVEJ-QMMMGPOBSA-N	175.191	0.886	0	40	ACAB	in-vitro
CCN(CO)c1ncnc2[nH]cnc12	16758117	XOAPBNHYLFLUMK-UHFFFAOYSA-N	193.210	0.129	0	40	ACAB	
CCCC[C@](C)(N)C(=O)O	17288888	LKZQHZQXROBVOO-ZETCQYMHSA-N	145.202	0.979	0	40	ACAB	in-vitro
COCCO[C@@H](C)C(=O)O	19431292	JIXHYWCLUOGIMM-YFKPBYRVSA-N	148.158	0.123	0	40	ACAB	in-man
COCCNc1cc(C(=O)O)ccn1	19844592	JIOASVFRGXBVIM-UHFFFAOYSA-N	196.206	0.838	0	40	ACAB	
Nc1cccc2c1OC[C@@H](C(=O)O)C2	20380807	FGBDSDAJFOENPU-ZETCQYMHSA-N	193.202	0.905	0	40	ACAB	
CCO[C@H]1OC=N[C@@H]1C	21991535	LDHMPYLRAUWLGB-RITPCOANSA-N	129.159	0.796	0	40	ACAB	
C[C@H]1Cc2c(N)nn(C)c2NC1=O	26422028	SPCIDKIXSSLIAR-BYPYZUCNSA-N	180.211	0.133	0	40	ACAB	
Cn1cc(Nc2ncccn2)cn1	35781698	XEYYVTMUBFQQGM-UHFFFAOYSA-N	175.195	0.954	0	40	ACAB	
CCNCCSC	42222151	GEFMUUGSTDXPSY-UHFFFAOYSA-N	119.233	0.959	0	40	ACAB	
NCc1n[nH]cc1Br	44249223	USLUUBBRVHSRNB-UHFFFAOYSA-N	176.017	0.631	0	40	ACAB	
N=C(N)NCc1ccc(F)c(F)c1	52035714	FTCXZLCMJCRVLD-UHFFFAOYSA-N	185.177	0.948	0	40	ACAB	
Cc1cc(C)cc(NC(=O)C(N)=O)c1	59483876	SDPLIOLZLDOBOB-UHFFFAOYSA-N	192.218	0.727	0	40	ACAB	
NCCCOC(F)(F)F	71792908	IDEVNGSFUOMYFH-UHFFFAOYSA-N	143.108	0.872	0	40	ACAB	
O=C(O)c1ccn2ccnc2n1	72194380	HBHVSEYJASRESX-UHFFFAOYSA-N	163.136	0.428	0	40	ACAB	
CN(CCN)C[C@H]1CCCN(C)C1	79406137	FKJWDDCLSLKHIG-JTQLQIEISA-N	185.315	0.219	0	40	ACAB	
O=C1O[C@@H](O)c2cc(F)ccc21	82703140	VXQQEZONSJDNGR-MRVPVSSYSA-N	168.123	0.987	0	40	ACAB	
Cc1cc([C@@H]2CNCCO2)n[nH]1	82855824	LFQRYZIGXJRMPF-QMMMGPOBSA-N	167.212	0.379	0	40	ACAB	
Cn1cc(N)c(C(=O)NC2CCC2)n1	83744901	NILOPFIVQCAHIP-UHFFFAOYSA-N	194.238	0.285	0	40	ACAB	
CC(C)(C)n1cc(CN)nn1	83962576	DWJOCVCEHVJGEG-UHFFFAOYSA-N	154.217	0.492	0	40	ACAB	
CNC(=O)c1nn(C)c2ccccc12	96096705	DXESIOGIYNKDQX-UHFFFAOYSA-N	189.218	0.933	0	40	ACAB	
O=C(O)c1cc2n(n1)CCC[C@H]2O	96511744	WVPKWLMGCQRJJZ-SSDOTTSWSA-N	182.179	0.409	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1C2=O	100215401	CNQUFALIWCGMOV-HSUXUTPPSA-N	154.165	0.686	0	40	ACAB	
O=C1NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	100477578	RIVOBMOBWMOLDJ-ZTYPAOSTSA-N	165.192	0.305	0	40	ACAB	in-vitro
CC(=O)[C@]12C[C@@H]1COC2=O	105571330	VZJKPQWOJIHVMU-IYSWYEEDSA-N	140.138	0.139	0	40	ACAB	
CN1C=CC[C@@H](C(=O)O)C1	118824762	HVLJPLYQFYRERZ-ZCFIWIBFSA-N	141.170	0.536	0	40	ACAB	
OC1(CN2CCCC2)CCOCC1	135358475	SRYVFASJXMNMLU-UHFFFAOYSA-N	185.267	0.624	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@@H]1C(=O)O	138376492	WPMICURRLLIGEI-WDSKDSINSA-N	172.180	0.660	0	40	ACAB	
COC(=O)C1=C[C@@H](OC)O[C@@H]1OC	142445702	TVAGUVQXWNNCPF-XPUUQOCRSA-N	188.179	0.061	0	40	ACAB	
CN1CCC2(CC[C@@H]2N)CC1	142847577	CRVZHKIXTZELOY-QMMMGPOBSA-N	154.257	0.820	0	40	ACAB	
CCOC(=O)[C@H]1C[C@@H]1CNC	147157659	NGGMVIPSSCOBOS-RQJHMYQMSA-N	157.213	0.405	0	40	ACAB	
CC12CC(O)(C1)C2	201422920	TUTFLTNKHLWQIP-UHFFFAOYSA-N	98.145	0.921	0	40	ACAB	
COCCN[C@H]1CCCC[C@H]1N	218853840	OPCOFRBPLYYDPR-BDAKNGLRSA-N	172.272	0.492	0	40	ACAB	
Cc1ccnc2c(CO)cnn12	238474996	QHGISFPCWNMKJH-UHFFFAOYSA-N	163.180	0.530	0	40	ACAB	
O=C1CC2(CCC(O)CC2)CN1	306546847	APZMVAWCIZUQOM-UHFFFAOYSA-N	169.224	0.428	0	40	ACAB	
C[S@@](=O)CCNC1CSC1	306821629	KYYVNDCHZHOGRF-SNVBAGLBSA-N	179.310	0.070	0	40	ACAB	
CSc1ncnc(N)c1N	330865	HDOUAJIVCCNRFP-UHFFFAOYSA-N	156.214	0.363	0	40	ACAB	
C[C@@]1(NO)CCCC[C@@H]1NO	492949	LFYKXRUWRYGPSS-NKWVEPMBSA-N	160.217	0.645	0	40	ACAB	
O=c1nc(NC2CCCC2)cn[nH]1	1280931	NDXIIFNKPAJFHJ-UHFFFAOYSA-N	180.211	0.519	0	40	ACAB	
O=C1O[C@@H]2C[C@H]3CC[C@@H]2[C@@H]13	1669184	MSJOVMFAHQXWPI-UCROKIRRSA-N	138.166	0.958	0	40	ACAB	
C[C@@H](CC(=O)O)CC(=O)N(C)C	9849805	VICPYJHQZBYFHO-ZCFIWIBFSA-N	173.212	0.576	0	40	ACAB	
CC(C)(C)OC(=O)N[C@H]1C[C@@H]1N	12506143	XDHLWTHTPXBYLH-WDSKDSINSA-N	172.228	0.611	0	40	ACAB	
CC(=O)n1ncc2c1CC[C@@H](N)C2	16696760	IGPMOUXXZTZMRX-MRVPVSSYSA-N	179.223	0.359	0	40	ACAB	
C[C@H](NN)c1ccc2c(c1)OCO2	19277422	RPRMBSIIYSQVCB-LURJTMIESA-N	180.207	0.940	0	40	ACAB	
CN(C)C[C@@H]1[C@H](O)C2CCN1CC2	19366220	QCSQYKDYQANCJV-NXEZZACHSA-N	184.283	0.003	0	40	ACAB	
COC(=O)[C@@]1(C)CCC(=O)C1	32215256	RXEOOQFWZVQHTR-QMMMGPOBSA-N	156.181	0.919	0	40	ACAB	
CN(C(=O)C(F)(F)F)C1(C)CNC1	34061299	JVYDVXCAZCTVMJ-UHFFFAOYSA-N	196.172	0.369	0	40	ACAB	
CN1CCC[C@H](C2OCCO2)C1	34091008	PDZDWPHCSFLQAB-QMMMGPOBSA-N	171.240	0.701	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](C)C(=O)N1	34370384	XKDPBYCPNJRCSM-UHNVWZDZSA-N	113.160	0.531	0	40	ACAB	
Cc1ccc(CS(N)(=O)=O)cc1	36532608	PGMSWUZCYBDABQ-UHFFFAOYSA-N	185.248	0.784	0	40	ACAB	in-vitro
NCC1CCN(c2cnccn2)CC1	44514823	VUCQVGAIMMSEGJ-UHFFFAOYSA-N	192.266	0.652	0	40	ACAB	
CC(=O)N1CC[C@H](C)[C@@H]1C(=O)O	57347660	LELIJYFLPHKABC-CAHLUQPWSA-N	171.196	0.328	0	40	ACAB	
Cc1noc(-c2cnccn2)n1	61957955	LKVPZFFUMXTACD-UHFFFAOYSA-N	162.152	0.835	0	40	ACAB	
CCOC(=O)c1nc(C)c[nH]1	67175664	PXCMTFGNXKTAPA-UHFFFAOYSA-N	154.169	0.895	0	40	ACAB	
CC(C)NC(=O)c1cnn(C)c1	70224687	KPMGFMVUTQZSQX-UHFFFAOYSA-N	167.212	0.558	0	40	ACAB	
c1cnc([C@@H]2CCCNC2)nc1	70946899	ZUQHRLRCFROOPV-MRVPVSSYSA-N	163.224	0.944	0	40	ACAB	
NCC[C@H](O)CN1CCCCC1	71496715	KZOHTWQVTOIXNJ-VIFPVBQESA-N	172.272	0.182	0	40	ACAB	
C[C@@H]1SCC[C@H]1N	72266670	IHJAUMYYRHUBBQ-CRCLSJGQSA-N	117.217	0.839	0	40	ACAB	
Cc1ccc(C)n1-c1nc(N)n[nH]1	72323968	ONISZOBCINFNEV-UHFFFAOYSA-N	177.211	0.794	0	40	ACAB	
C[C@@H](N)C(=O)c1cccc(O)c1	82403594	OIHAQYRJHHWTGP-ZCFIWIBFSA-N	165.192	0.922	0	40	ACAB	
CN[C@H](CC(N)=O)c1ccccc1	83612408	YGSDBCFOQBCIJT-SECBINFHSA-N	178.235	0.823	0	40	ACAB	in-vitro
CCOC(=O)C1=NC=NC1	83749479	IEPUDFBCZIQVBN-UHFFFAOYSA-N	140.142	0.032	0	40	ACAB	
O=C(C1CC1)N1C[C@@H]2CNC[C@@H]2C1	83824265	OEWOQZPDLZUIGU-DTORHVGOSA-N	180.251	0.074	0	40	ACAB	
Cc1cc(N2CCCC2)nc(NN)n1	87897237	LNQZHAYUBVLABD-UHFFFAOYSA-N	193.254	0.671	0	40	ACAB	
COc1cccc(-n2cn[nH]c2=O)c1	95215788	JIWJSCSTMWBREX-UHFFFAOYSA-N	191.190	0.569	0	40	ACAB	
O=C(O)[C@@]1(O)C[C@H]2C=C[C@H]1C2	100042495	JSMFWZNMLQZDHK-VMHSAVOQSA-N	154.165	0.398	0	40	ACAB	
O=C(O)CN1C[C@@H]2CC[C@@H]1C2	100085101	UUDNITWWYBIYOX-RNFRBKRXSA-N	155.197	0.555	0	40	ACAB	
N=c1c2ccccc2[nH]c(=S)n1N	101276279	FKFDWNGCNQVMRB-UHFFFAOYSA-N	192.247	0.892	0	40	ACAB	
CO[C@@H]1CCCC[C@H]1NN	104567845	PMAQRYZQTSYBCT-RNFRBKRXSA-N	144.218	0.407	0	40	ACAB	
CC(C)(N)c1nc(CO)cs1	146852890	ZXOUNYMEGSWYMZ-UHFFFAOYSA-N	172.253	0.829	0	40	ACAB	
CCS(=O)(=O)[C@H]1CC[C@H](CN)C1	217949599	MKRSBUWJTZMWPU-YUMQZZPRSA-N	191.296	0.549	0	40	ACAB	
COc1nn(C)cc1S	256049872	BUUHAVDTEFYWPM-UHFFFAOYSA-N	144.199	0.717	0	40	ACAB	
N[C@@H](CC12CC(C1)C2)C(=O)O	306862348	IENPWSBMRBJIBM-PIJYJLRNSA-N	155.197	0.589	0	40	ACAB	
Cc1cncc(N[C@H]2COC[C@@H]2F)n1	585297920	MEFRQPXAVHOBFX-YUMQZZPRSA-N	197.213	0.934	0	40	ACAB	
Cc1nnc(NS(C)(=O)=O)s1	1006301	SUFUAKJTXOWVSS-UHFFFAOYSA-N	193.253	0.218	0	40	ACAB	
CCC(=O)NC(C)C	1599026	KYKDOARTYFGHPC-UHFFFAOYSA-N	115.176	0.921	0	40	ACAB	
Cc1ccnn1C(N)=O	3848319	AXPDLWRIJDQUBT-UHFFFAOYSA-N	125.131	0.118	0	40	ACAB	
COC(=O)C1=C(C(=O)OC)CC1	5409750	YCWIAJMHYRJHSR-UHFFFAOYSA-N	170.164	0.423	0	40	ACAB	in-vitro
[O-][n+]1ccccc1[C@H]1CO1	5664219	NPGSNHCTEMFXEJ-SSDOTTSWSA-N	137.138	0.391	0	40	ACAB	
C[C@H](CC(=O)O)CC(=O)N(C)C	9849803	VICPYJHQZBYFHO-LURJTMIESA-N	173.212	0.576	0	40	ACAB	
CC[C@@H](C)[C@@H](O)C(=O)OC	14491045	OQXGUAUSWWFHOM-PHDIDXHHSA-N	146.186	0.566	0	40	ACAB	
NC[C@@H]1C[C@H]2CCC[C@@H]2O1	18425309	IGFFNPSUQAREPD-CSMHCCOUSA-N	141.214	0.903	0	40	ACAB	
N[C@@H]1C[C@@H]1C(F)(F)F	20380775	UDWSAEWNKJDWHU-STHAYSLISA-N	125.093	0.896	0	40	ACAB	in-vitro
Nc1cccc2c1OC[C@H](C(=O)O)C2	20380802	FGBDSDAJFOENPU-SSDOTTSWSA-N	193.202	0.905	0	40	ACAB	
NC1=Nc2ccccc2C2=NCCN12	21948297	XNZABEOTIWRSCM-UHFFFAOYSA-N	186.218	0.709	0	40	ACAB	
O=C1O[C@@H](O)c2c(F)cccc21	34088224	VDEZGLPDQDKMSC-MRVPVSSYSA-N	168.123	0.987	0	40	ACAB	
COC(=O)NC1CCC(O)CC1	35118278	IEHFLEPPWSZXGC-UHFFFAOYSA-N	173.212	0.646	0	40	ACAB	in-vitro
CCO[C@H]1COCC[C@@H]1N	36305623	BRHMISIZVJYWHH-BQBZGAKWSA-N	145.202	0.139	0	40	ACAB	
C=CC(=O)N(CC)CC(=O)O	38016659	NQAYDNHKIKCYNL-UHFFFAOYSA-N	157.169	0.106	0	40	ACAB	in-vitro
C[C@@]1(CO)CCOC1	39593039	PEUKZUNHDBBJQH-LURJTMIESA-N	116.160	0.405	0	40	ACAB	in-vitro
COC(CNC1=NCCCC1)OC	40163962	WGTNKGSYMHLGSQ-UHFFFAOYSA-N	186.255	0.777	0	40	ACAB	
c1ncn(C[C@@H]2CCCNC2)n1	43472073	OIJPPRAITGSIRG-MRVPVSSYSA-N	166.228	0.278	0	40	ACAB	in-vitro
N[C@@H](COC1CCCCC1)C(=O)O	45505136	VCCHBJSBZQMJEF-QMMMGPOBSA-N	187.239	0.748	0	40	ACAB	
O=C(O)c1cn(CC2CC2)nn1	50213429	LGECTKJDPJOBJJ-UHFFFAOYSA-N	167.168	0.386	0	40	ACAB	
NS(=O)(=O)Cc1ccco1	50350079	CYTOPYCKLXXIGN-UHFFFAOYSA-N	161.182	0.068	0	40	ACAB	
CCN(CC)CCO[C@H]1CCNC1	51782558	YUEZSYRTENWHAQ-JTQLQIEISA-N	186.299	0.707	0	40	ACAB	in-vitro
CC(C)NC(=O)C[C@@H]1CCCNC1	54290444	OYBWMWQHXBOWRD-VIFPVBQESA-N	184.283	0.901	0	40	ACAB	
CCc1n[nH]c(=O)cc1C	54930844	MOWLRIXPJZXVQL-UHFFFAOYSA-N	138.170	0.641	0	40	ACAB	
CCOCCN(C)Cc1cnn(C)c1	58169212	MJVGQQJOCIKBPB-UHFFFAOYSA-N	197.282	0.888	0	40	ACAB	
C1COCCN(C2CCNCC2)C1	61918652	UNXHSBLEURHESI-UHFFFAOYSA-N	184.283	0.461	0	40	ACAB	
CCC(=O)N1CC[C@H](C(=O)O)C1	62117245	XHYADCZIBMBFHO-LURJTMIESA-N	171.196	0.330	0	40	ACAB	in-vitro
CCOCC(=O)NOCC	70275722	WLESPQPHSVGQSO-UHFFFAOYSA-N	147.174	0.091	0	40	ACAB	
CCc1nc(N)ns1	70651516	SSEDBAMVNOBGIX-UHFFFAOYSA-N	129.188	0.683	0	40	ACAB	
CO[C@@H]1CCC[C@@H]([C@H](N)CO)C1	70884742	AWDCQDLJVRLGDA-IWSPIJDZSA-N	173.256	0.511	0	40	ACAB	
C1CC(NC2CCNCC2)CCN1	71618113	NPZCEZNJVRPFCM-UHFFFAOYSA-N	183.299	0.080	0	40	ACAB	
N[C@@H]1CCC[C@H](CO)C1	83428632	DFMNUVOZLQPWTG-NKWVEPMBSA-N	129.203	0.496	0	40	ACAB	in-vitro
O=C(O)/C=C/c1cc[nH]c(=O)c1	84818126	CVEAMOOSGSGXCG-OWOJBTEDSA-N	165.148	0.473	0	40	ACAB	
c1nncn1NC1CCOCC1	85347800	DQCPHYCSORHFDW-UHFFFAOYSA-N	168.200	0.001	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H]1n1cccn1	87919967	HESXDIAEXFAPFB-RNFRBKRXSA-N	166.180	0.919	0	40	ACAB	
CC(C)(C)C(=O)C[C@@](C)(O)C(=O)O	94993245	JCMDTGYHTOFGOR-SECBINFHSA-N	188.223	0.827	0	40	ACAB	
Cc1c(C=O)cnn1CCF	95098663	WEKWTKGMOZXALP-UHFFFAOYSA-N	156.160	0.974	0	40	ACAB	
Nc1cc(C2COC2)ccn1	95643059	URJGHBSTAQVGPK-UHFFFAOYSA-N	150.181	0.778	0	40	ACAB	
Nc1ccnn1CCF	95836835	BUNVCCYGOGHEJT-UHFFFAOYSA-N	129.138	0.435	0	40	ACAB	
Cc1cnc(=O)n(C)c1	95929527	INTGUMWWADWLDF-UHFFFAOYSA-N	124.143	0.089	0	40	ACAB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1C	100027145	JFHAMNVZHGKQDQ-RXMQYKEDSA-N	198.222	0.525	0	40	ACAB	
N[C@]1(C(=O)O)CC[C@@H]2C[C@@H]21	101343797	AACSNIQVNXWPQK-JCGDXUMPSA-N	141.170	0.198	0	40	ACAB	
O=C1C[C@@H]2CC[C@H](CN1)O2	104624974	MBHRDVAZLPWLJP-NTSWFWBYSA-N	141.170	0.054	0	40	ACAB	
CN1CC(F)(F)C[C@H]1C(=O)O	118301504	CWWIFJQKJYXFQK-BYPYZUCNSA-N	165.139	0.410	0	40	ACAB	
OCCCC[C@@H]1CN1	169804326	OGKXDOCALDUGCH-ZCFIWIBFSA-N	115.176	0.121	0	40	ACAB	
C[C@@H](CN)[C@@H]1CCO1	213668088	ZNZSBHPOBFRDSM-WDSKDSINSA-N	115.176	0.370	0	40	ACAB	
C[C@@H]1CO[C@@]2(CCOC[C@@H]2N)C1	242495183	FYJSIJDMWZTHCO-CIUDSAMLSA-N	171.240	0.529	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC[C@H]1CN2	250301330	CHOVUVZOYSVYOC-XLPZGREQSA-N	169.224	0.548	0	40	ACAB	
CCN(CC)[C@H]1CNCC[C@@]1(C)O	300836889	DMKKJQRJDJYTFA-VHSXEESVSA-N	186.299	0.441	0	40	ACAB	
O=C(c1csnn1)N1CCC1	306676491	WEUQMXBTHOSHPV-UHFFFAOYSA-N	169.209	0.384	0	40	ACAB	
NC[C@H]1COC2(CCC2)C1	953075638	KTCYAXRENJHNGP-ZETCQYMHSA-N	141.214	0.904	0	40	ACAB	
NNC(=S)NCc1cccs1	39523	NBBHGLQLAPFLFP-UHFFFAOYSA-N	187.293	0.586	0	40	ACAB	
O=S1(=O)C=C(Cl)C1	1575061	GVIPOINQUFIKHQ-UHFFFAOYSA-N	138.575	0.495	0	40	ACAB	
Cc1noc(C)c1C(=O)N(C)C	3105233	JINWFBPYNZXOBQ-UHFFFAOYSA-N	168.196	0.993	0	40	ACAB	
CCOC(=O)CCOCCN1CC1	4775887	ROXLSIOZWZCFDZ-UHFFFAOYSA-N	187.239	0.272	0	40	ACAB	
OCCN1C[C@@H]2CCC[C@H]1O2	4946154	MDQSUBXWKFPVPI-JGVFFNPUSA-N	157.213	0.190	0	40	ACAB	
CO[C@H]1CC(=O)[C@H](OC)[C@@H](C)O1	5431160	KOQNSXZGLJKKNF-LPBLVHEISA-N	174.196	0.352	0	40	ACAB	
Cc1cc(O)cc(=O)n1CCC(=O)O	7996578	QTULSHJBUBOZOY-UHFFFAOYSA-N	197.190	0.337	0	40	ACAB	biogenic
C[C@H](CO)N1Cc2cccc(N)c2C1	11730936	HZDIFBMUSWOJHD-MRVPVSSYSA-N	192.262	0.965	0	40	ACAB	in-vitro
C[C@](CN)(CC(=O)O)C(F)F	17828706	FKANXLHXZBMBLM-ZCFIWIBFSA-N	167.155	0.691	0	40	ACAB	
CC[C@H](C)c1nnn[nH]1	20217446	YBKMJJDSCFOAMY-BYPYZUCNSA-N	126.163	0.713	0	40	ACAB	
O=C(O)[C@H]1CCn2ccnc2C1	34413242	MHUCACBKXQMSGS-LURJTMIESA-N	166.180	0.530	0	40	ACAB	in-vitro
NC[C@@H](N)c1ccccc1F	35677015	PETLREGFPCLNGW-MRVPVSSYSA-N	154.188	0.784	0	40	ACAB	
CC1(C)CC[C@H](CO)O1	39221551	UUEPGNZTCLQDEJ-ZCFIWIBFSA-N	130.187	0.936	0	40	ACAB	in-vitro
C[C@@H](C(=O)N(C)C)n1cccn1	41367186	POSRIIMBWPIZLV-ZETCQYMHSA-N	167.212	0.532	0	40	ACAB	
N[C@H]1CCN(C(=O)c2cccnc2)C1	50228624	KJVNTKMFHUJTAV-VIFPVBQESA-N	191.234	0.255	0	40	ACAB	
Cc1nc(-n2cncn2)ccc1N	68675324	NDTMJXRRRUHBNL-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
CC[C@@H](N)C[C@H](C)CO	71790813	SBJSMWHMOBKEDA-NKWVEPMBSA-N	131.219	0.742	0	40	ACAB	in-vitro
Cc1nnc(-c2nc(C)oc2N)o1	72238761	KOAORHALPPJMNF-UHFFFAOYSA-N	180.167	0.924	0	40	ACAB	
CC(C)(C)N[C@@H]1CCNC1	75528940	JCTWRKDNKHCDSI-SSDOTTSWSA-N	142.246	0.736	0	40	ACAB	
CC(C)(O)c1cc[nH]n1	78066316	BLZMBYKLRAAEGG-UHFFFAOYSA-N	126.159	0.637	0	40	ACAB	
C[C@H](O)[C@@]1(C)CCCO1	79927405	MBKSTGJPHCKRJC-NKWVEPMBSA-N	130.187	0.936	0	40	ACAB	in-vitro
Nc1ccc(-n2cnnc2)nc1	82405099	NDWXJSLFTVBFQX-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
OC1(c2cccc(F)c2)CNC1	84331117	NNLFGEFRSDUQQY-UHFFFAOYSA-N	167.183	0.617	0	40	ACAB	
CC(C)N1CCCN[C@@H](C)C1=O	84442829	LRCUEAWOVOKODD-QMMMGPOBSA-N	170.256	0.605	0	40	ACAB	
COc1ccnc2cn[nH]c12	95628715	VHDAPCJUTAELFY-UHFFFAOYSA-N	149.153	0.967	0	40	ACAB	in-vitro
CCNc1nn(C)cc1N	95836770	BAORKUKPAPRVBV-UHFFFAOYSA-N	140.190	0.434	0	40	ACAB	
C1CCNOCC1	96300544	AQNQGBUEVCAVML-UHFFFAOYSA-N	101.149	0.692	0	40	ACAB	in-vitro
Cn1nc(N)c2c1NCCC2	96515722	BUIOACKYVDOLKB-UHFFFAOYSA-N	152.201	0.360	0	40	ACAB	
CC[C@]1(C)CC1(C(=O)O)C(=O)O	256053867	TYOQYSOLKHQICL-SSDOTTSWSA-N	172.180	0.962	0	40	ACAB	
Cn1nc(C(=O)NC(C)(C)C)cc1N	408716057	IKLBVGCGIBLIMK-UHFFFAOYSA-N	196.254	0.531	0	40	ACAB	
Cc1ccc([C@H]2CNC[C@@H]2CO)o1	409423141	PACIQNCZJXVMTK-BDAKNGLRSA-N	181.235	0.883	0	40	ACAB	
N=C(N)[C@H]1CCc2cnoc2C1	575424845	OXYMYNMJYTWXAK-YFKPBYRVSA-N	165.196	0.715	0	40	ACAB	
C=CC(=O)NC(C)(C)CC(=O)O	1565129	XOQMWEWYWXJOAN-UHFFFAOYSA-N	171.196	0.542	0	40	ACAB	in-vitro
Nc1ccc2c(c1)C[C@](N)(C(=O)O)C2	4202845	NGAQLBGINSJLFL-JTQLQIEISA-N	192.218	0.150	0	40	ACAB	
COCCCNC(=S)NC1CC1	5669788	YBVUTAKQEOZKEI-UHFFFAOYSA-N	188.296	0.649	0	40	ACAB	
Cc1cc(C)n(-c2cc[nH]c(=O)n2)n1	6493730	YFPLECYPKXYKSN-UHFFFAOYSA-N	190.206	0.572	0	40	ACAB	
NC(=O)OCC(F)(F)F	8390489	PBOAGYSGWIHKHA-UHFFFAOYSA-N	143.064	0.644	0	40	ACAB	in-vitro
NCCC(=O)NCc1ccccn1	11755138	YNNPRPWYOWELRM-UHFFFAOYSA-N	179.223	0.047	0	40	ACAB	in-vitro
CCn1cc(C[C@@H](N)C(=O)O)c(C)n1	12397761	DQAARDUVMMYDOO-MRVPVSSYSA-N	197.238	0.166	0	40	ACAB	
Cc1ncc(N)c(CO)c1N	13282780	NJDHXRMZWKTBKK-UHFFFAOYSA-N	153.185	0.047	0	40	ACAB	
COc1ccc(C[C@H](O)C(=O)O)cc1	14455510	GEDLJGYFEOYKEG-VIFPVBQESA-N	196.202	0.683	0	40	ACAB	endogenous,in-man
CN[C@H](C(=O)O)c1cccnc1	14807344	WGPJCOKTSWFSAI-ZETCQYMHSA-N	166.180	0.427	0	40	ACAB	biogenic,in-vitro
NCCc1cnc2ccccn12	31935564	UAFQGHLRYNSXJD-UHFFFAOYSA-N	161.208	0.836	0	40	ACAB	in-vitro
C1CNCC2(C1)CCCNC2	33427064	BCDGPDCQBUYTMH-UHFFFAOYSA-N	154.257	0.740	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1CNCC[C@@H]1C	34119837	RHZNGIWPRAAMNE-YUMQZZPRSA-N	171.240	0.795	0	40	ACAB	
Cn1ccnc1Cc1nccn1C	34179700	AXJPGQWLRSRHIW-UHFFFAOYSA-N	176.223	0.744	0	40	ACAB	
C[C@@H](O)[C@H]1CCCN1	34278487	IEBYUZARWOFDSE-PHDIDXHHSA-N	115.176	0.119	0	40	ACAB	in-vitro
O[C@@H]1CCCC12OCCO2	34596287	CECBIFLRVTZGRU-ZCFIWIBFSA-N	144.170	0.274	0	40	ACAB	
O=Cc1cc2n(n1)CCSC2	36474308	OKHWXBHLURLUPN-UHFFFAOYSA-N	168.221	0.942	0	40	ACAB	
CC(C)(C)NC(=O)[C@@H]1C[C@@H]1C(=O)O	37461271	ZTQMMVBDOCKNIL-RITPCOANSA-N	185.223	0.622	0	40	ACAB	
O=C1Nc2ccccc2N[C@@H]1CCO	38700827	DKYZVMRHGRTQAF-SECBINFHSA-N	192.218	0.802	0	40	ACAB	
CC(=O)OCC1(COC(C)=O)CC1	38865885	DPKFDQGZFJTERO-UHFFFAOYSA-N	186.207	0.893	0	40	ACAB	
COc1nc(C)cc(C(=O)O)n1	45793069	VQCFMYQZNWGKLQ-UHFFFAOYSA-N	168.152	0.492	0	40	ACAB	in-vitro
Nc1c(O)[nH]c(C(F)(F)F)cc1=O	47218615	JFPATPOFNXMFTD-UHFFFAOYSA-N	194.112	0.682	0	40	ACAB	
CC(C)[C@H](C(=O)O)n1cnnc1	51332582	LIBDYKLLDZPIMB-ZCFIWIBFSA-N	169.184	0.560	0	40	ACAB	
CCCC(=O)N1CCNC[C@H]1C	54369759	QOTPZQXTVPHPPY-MRVPVSSYSA-N	170.256	0.607	0	40	ACAB	
NCCC[C@H](C(=O)O)C(F)(F)F	57219053	ZAZQTIGGNMOFBN-SCSAIBSYSA-N	185.145	0.988	0	40	ACAB	
COc1ccc(C(=O)CN)cc1OC	58114597	UCGKTSFAOXXMHD-UHFFFAOYSA-N	195.218	0.845	0	40	ACAB	in-vitro
CCN(CC)P(=O)(O)O	58633663	NBAUUSKPFGFBQZ-UHFFFAOYSA-N	153.118	0.421	0	40	ACAB	in-vitro
NCCNc1nnnc2ccccc12	72207415	DHXLKYLXNCQNTB-UHFFFAOYSA-N	189.222	0.395	0	40	ACAB	
C[C@@H]1N[C@H](C(=O)O)[C@@H](C)[C@@H]1[C@@H](C)O	72210481	OUGUROIBXKNTGI-RLMOJYMMSA-N	187.239	0.064	0	40	ACAB	
CC(C)(N)C(C)(C)CO	72283254	JHBCLMWESAGLPS-UHFFFAOYSA-N	131.219	0.742	0	40	ACAB	in-vitro
OC[C@H]1CCCN1C[C@H]1CCCN1	72307578	WQFNLMMCEOJFQE-NXEZZACHSA-N	184.283	0.195	0	40	ACAB	in-vitro
CC(C)N1C[C@@H](C)[C@@H](N)C1	74941863	GUDNKWNWSKSETH-SFYZADRCSA-N	142.246	0.674	0	40	ACAB	in-vitro
COC(=O)[C@H]1C(=O)NC[C@@H]1C(C)C	75172936	HHZXWJIRZPILAN-RNFRBKRXSA-N	185.223	0.178	0	40	ACAB	
CCn1c(C2CCNCC2)n[nH]c1=O	78210646	HVHFRUYINDFJBR-UHFFFAOYSA-N	196.254	0.058	0	40	ACAB	in-vitro
O=C(O)c1cccc2nnoc12	79331921	SOGCLHMYYWFZIN-UHFFFAOYSA-N	164.120	0.921	0	40	ACAB	
NCC[C@@H]1CCCC[C@H]1O	82409381	AWJXWDOCXRXZPR-JGVFFNPUSA-N	143.230	0.886	0	40	ACAB	
Cc1cn2c(n1)[C@@H](N)CCC2	83962487	VFBWRQPRLOFAGN-ZETCQYMHSA-N	151.213	0.985	0	40	ACAB	
Nc1cccc2c1CNC(=O)N2	84325004	XYQLWDBQJGIQGJ-UHFFFAOYSA-N	163.180	0.904	0	40	ACAB	
CC1CC(CNCCO)C1	85393865	QWXSQWMNFSOMPT-UHFFFAOYSA-N	143.230	0.614	0	40	ACAB	
Cc1cc(N)nc(C(=O)O)c1	95761339	BJAVVNJDXHAYTB-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
CC1(C)C[C@]2(C)O[C@@H]2C(=O)N1	96191673	FRLKVIXBUZDQBP-XRGYYRRGSA-N	155.197	0.442	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@H]1[C@H]2O	100181211	HGAOPEUSALYBOV-GBNDHIKLSA-N	127.187	0.105	0	40	ACAB	
N[C@@H]1C[C@H]2C[C@H](C(=O)O)[C@H]1C2	100215574	FDKRNUDLJGQKFB-MVIOUDGNSA-N	155.197	0.444	0	40	ACAB	
N[C@@H]1C/C(=C\F)C[C@@H]1C(=O)O	100426704	LDLRKFDRJNCENP-MDQSYURESA-N	159.160	0.662	0	40	ACAB	
CO[C@@H]1CCCC[C@@H]1NN	104567836	PMAQRYZQTSYBCT-NKWVEPMBSA-N	144.218	0.407	0	40	ACAB	
CN1CCn2nc(C(=O)O)cc2C1	107128014	RBXGVSROZNRCHG-UHFFFAOYSA-N	181.195	0.027	0	40	ACAB	
NN[C@H]1CCc2ccccc2N1	158623938	JMAYPPUVSCTUPB-VIFPVBQESA-N	163.224	0.834	0	40	ACAB	
CCC1(CC)C[C@]1(N)C(=O)O	196426750	MDPFHBQGCZZIFF-QMMMGPOBSA-N	157.213	0.979	0	40	ACAB	
CCO[C@H]1CNC[C@H]1OC	212782517	MQOUJXIXNQJZEE-RQJHMYQMSA-N	145.202	0.010	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](C2CC2)NC1=O	217681694	ZBJHKFNRIHGEQZ-SFYZADRCSA-N	197.234	0.464	0	40	ACAB	
CCOC(=O)C1=C[C@H]2OC(C)=C[C@@H]2N1	228961507	ZMXQISZUHRIWDP-IONNQARKSA-N	195.218	0.708	0	40	ACAB	
O=C(O)[C@@]12CC[C@@H]1CNC2	238854987	QAEZUUMPFWMZRI-IYSWYEEDSA-N	141.170	0.071	0	40	ACAB	in-vitro
C1CC1CN1C[C@H]2C[C@H]1CN2	256016043	ZNBFKYWIFWTWEI-BDAKNGLRSA-N	152.241	0.443	0	40	ACAB	
c1cnc(-c2csnn2)cn1	307519376	WGOKTGGTRXDSCR-UHFFFAOYSA-N	164.193	0.995	0	40	ACAB	
COc1n[nH]c2ncc(C(=O)O)cc12	953043932	BFOLECOSTUQXKU-UHFFFAOYSA-N	193.162	0.665	0	40	ACAB	
CCn1ccc(=N)cc1	59393	SSKSEXZATXLXLL-UHFFFAOYSA-N	122.171	0.987	0	40	ACAB	
CCNC(=S)n1ccc(C)n1	138605	UIWJCBCTURUZFN-UHFFFAOYSA-N	169.253	0.934	0	40	ACAB	
CC(C)OC[C@H](C)O	1640890	AFHJYKBGDDJSRR-LURJTMIESA-N	118.176	0.792	0	40	ACAB	
CNC1(C(N)=O)CCCCC1	1700820	KEDOFRLSBRIJOA-UHFFFAOYSA-N	156.229	0.394	0	40	ACAB	
CN1[C@H]2CC[C@@H]1CC(C)(O)C2	1854990	CELYWWIEPXTVDS-JVHMLUBASA-N	155.241	0.994	0	40	ACAB	
CCOC(=O)C(=O)NC(C)C	5592092	KNPIXOAOJUGPBM-UHFFFAOYSA-N	159.185	0.074	0	40	ACAB	
O=C(N[C@H]1CCCC[C@@H]1O)C1CC1	6158139	ZHUHARNVVYTXJY-IUCAKERBSA-N	183.251	0.816	0	40	ACAB	
O=C1CC[C@@H](c2n[nH]c(=S)o2)N1	6613392	ZJZNHBMNRVZWGD-VKHMYHEASA-N	185.208	0.683	0	40	ACAB	
NNc1nc2c(s1)CCC2	7881333	VWBIUOCADPUWNU-UHFFFAOYSA-N	155.226	0.917	0	40	ACAB	
Cc1ccc(S(N)(=O)=O)s1	9256938	QIFRWYJBGDRVKY-UHFFFAOYSA-N	177.250	0.704	0	40	ACAB	in-vitro
Nc1nc(CC(=O)NC2CC2)cs1	11920142	CRVIMXIGKVSDLV-UHFFFAOYSA-N	197.263	0.546	0	40	ACAB	
O=C(N[C@H]1CCC[C@@H]1O)C(F)(F)F	17176690	BEQSKKYOZUIGIP-WHFBIAKZSA-N	197.156	0.578	0	40	ACAB	
COCCO[C@@H]1CCC[C@H]1N	19385836	ODGMAPIOOADAMM-HTQZYQBOSA-N	159.229	0.529	0	40	ACAB	
NCCCCN1CCCCC1=O	20295800	ZPIZXCIFIRMHBH-UHFFFAOYSA-N	170.256	0.738	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@@H]1NC1CC1	23095498	ANEKSJWJXYULHM-SFYZADRCSA-N	140.230	0.618	0	40	ACAB	
N[C@@H]1CC[C@@H](CO)C1	34206357	HVQDOKDLGGYIOY-PHDIDXHHSA-N	115.176	0.106	0	40	ACAB	
NC[C@@H]1OCCS1	34310298	YPOYNPHSQADELS-SCSAIBSYSA-N	119.189	0.035	0	40	ACAB	
CC(=O)OC[C@H]1CCCC1=O	34316338	OACYHGIVQXLNCM-SSDOTTSWSA-N	156.181	0.919	0	40	ACAB	
Cc1noc(C)c1[S@@](=O)O	34319625	SHNRIAXURNRMEM-UHFFFAOYSA-N	161.182	0.872	0	40	ACAB	
CC[C@@](C)(N)CN	35676985	NMUURUZMXPDLAB-RXMQYKEDSA-N	102.181	0.073	0	40	ACAB	in-vitro
CCNc1ncnc2nccnc12	39311505	DPKAMXCZUUUXLA-UHFFFAOYSA-N	175.195	0.852	0	40	ACAB	
CN(C)c1ccnc(CN)n1	40543263	UFNSRUAIRVKPID-UHFFFAOYSA-N	152.201	0.001	0	40	ACAB	
COCC[C@@H]1CCNC1	42784167	SKFLASNDSQYPGT-ZETCQYMHSA-N	129.203	0.632	0	40	ACAB	in-vitro
Nc1cc([C@@H]2CCNC2)ccn1	44121912	BCLKWQZOYBMSSK-MRVPVSSYSA-N	163.224	0.741	0	40	ACAB	
N[C@H]1CN(c2ccccc2)C1=O	45823769	YUJJTFVMOLATBS-QMMMGPOBSA-N	162.192	0.361	0	40	ACAB	in-vitro
O=C(O)c1cccc(-n2cncn2)n1	51041474	UVPSZGAYEKCLOP-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	in-vitro
CNC(=O)[C@H](C)F	64220329	DXZUOIDVYWEBNO-VKHMYHEASA-N	105.112	0.090	0	40	ACAB	
Cc1csc(=O)n1C=O	67350912	VERGNNAADYJMHI-UHFFFAOYSA-N	143.167	0.257	0	40	ACAB	
COC(=O)/C=C\c1cncnc1	71610678	XGHMTMQOSKKDGC-IHWYPQMZSA-N	164.164	0.663	0	40	ACAB	
CCNc1nc(=O)n(C)s1	72226396	PUICMVBEBLZAEL-UHFFFAOYSA-N	159.214	0.274	0	40	ACAB	
CCC[C@@H]1NC(=O)[C@H]2CCCN2C1=O	72233290	XHSJAENZJRHKAH-JGVFFNPUSA-N	196.250	0.276	0	40	ACAB	
NC[C@]1(O)CCCSC1	83268044	OIGYWBHEURHRPF-ZCFIWIBFSA-N	147.243	0.203	0	40	ACAB	
C[C@@H](O)[C@@](C)(Cl)S(C)(=O)=O	96520342	PFQPBVYKFTWDHX-UHNVWZDZSA-N	186.660	0.367	0	40	ACAB	
Cc1cncc(S(N)(=O)=O)c1C	98175551	LPYQBRNFCLGWQX-UHFFFAOYSA-N	186.236	0.346	0	40	ACAB	
S=C1NC[C@@H]2CC[C@@H]1O2	100403703	HEAWCPGCWNVSHU-WHFBIAKZSA-N	143.211	0.465	0	40	ACAB	
COC(=O)[C@]1(F)C[C@H]2CC[C@H]1O2	102232577	MRRQSDJSGJQSJE-JKMUOGBPSA-N	174.171	0.819	0	40	ACAB	
CCCCOC(=O)C1=NNC(=O)C1	104263206	RNMYFJWNJBPDIS-UHFFFAOYSA-N	184.195	0.206	0	40	ACAB	
C[C@@H]1NCC[C@@H](O)[C@H]1C	165228658	RSBKVKZYGJSCDI-LYFYHCNISA-N	129.203	0.365	0	40	ACAB	
CC1(C)CC[C@H]2CNC(=O)CN21	221149960	OBQLCFWENSUOJO-ZETCQYMHSA-N	168.240	0.359	0	40	ACAB	
COC(=O)c1ccc2[nH]ncc2c1N	257812308	BRIQXPYUAAYLER-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
Cn1cc(C(=O)NC2CCC2)nn1	307402807	IMKIJPLYTDOBHG-UHFFFAOYSA-N	180.211	0.097	0	40	ACAB	
Cc1cccc(O[C@@H]2COC[C@H]2N)n1	585654335	HBPALLJOKYUMHL-RKDXNWHRSA-N	194.234	0.495	0	40	ACAB	
CC1(C)[C@H](N)C2CCN1CC2	606303201	NYVYKDKLJTYRFP-MRVPVSSYSA-N	154.257	0.818	0	40	ACAB	
CN1C=NS(=O)(=O)c2cccnc21	1425144	DTJGMGURMOPTCG-UHFFFAOYSA-N	197.219	0.248	0	40	ACAB	
NC(=O)NC(=O)NCc1ccco1	1707932	DKGPHWMICMKXFE-UHFFFAOYSA-N	183.167	0.158	0	40	ACAB	
C[C@H](O)c1cccc(C(N)=O)c1	5763344	FNBVZXZMVMBERL-LURJTMIESA-N	165.192	0.839	0	40	ACAB	
Cc1ccc(-n2nc(C)cc2N)nn1	11568463	AXPZNNNQJRCCGW-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	in-vitro
CCC(C)(C)[C@H](N)C(=O)O	14967114	AQIFZAKDNFZWND-RXMQYKEDSA-N	145.202	0.835	0	40	ACAB	in-vitro
CC1(C)[C@H]2CC[C@](N)(C2)[C@@H]1N	19370043	QBNSDCDYOGZSDP-OOZYFLPDSA-N	154.257	0.851	0	40	ACAB	
C[C@@H](N)C(=O)N1CCCCCC1	19431021	QNKQFRBECOXXNJ-MRVPVSSYSA-N	170.256	0.736	0	40	ACAB	
Cn1ccnc1-c1cc(N)[nH]n1	20442850	ACCONNWVMWWCDX-UHFFFAOYSA-N	163.184	0.392	0	40	ACAB	in-vitro
C1CN[C@@H]2CCOC[C@@H]2C1	24181075	OPSDHEWDTCRNPP-JGVFFNPUSA-N	141.214	0.775	0	40	ACAB	in-vitro
CCc1nc2[nH]ncc2c(=O)[nH]1	26567898	GECPKVWDUUIBPL-UHFFFAOYSA-N	164.168	0.209	0	40	ACAB	
C1CN2CCC1C2	34110562	JVCBVWTTXCNJBJ-UHFFFAOYSA-N	97.161	0.712	0	40	ACAB	
C[C@H]1CC[C@@H](C)NC1=O	34370383	VYWOCYQKOFMHKF-NTSWFWBYSA-N	127.187	0.921	0	40	ACAB	
Cc1cc(C=O)[nH]c1C(=O)O	34628565	HAECHZMQFYEKKN-UHFFFAOYSA-N	153.137	0.834	0	40	ACAB	
C[C@H]1CN2CCCC[C@@H]2CN1	39113463	NFFVWTLRGWWYDK-DTWKUNHWSA-N	154.257	0.833	0	40	ACAB	in-vitro
COCCO[C@H]1CCCC[C@@H]1O	44222223	SDIOEJIZHVIWKM-IUCAKERBSA-N	174.240	0.953	0	40	ACAB	
c1ccc(N[C@H]2CCNC2)nc1	52093693	HEMVTRSSBJCRGX-QMMMGPOBSA-N	163.224	0.855	0	40	ACAB	
CC(C)c1nnc2n1C[C@H](N)CC2	57217676	PCSRDHSXZCQZJE-SSDOTTSWSA-N	180.255	0.675	0	40	ACAB	in-vitro
FC[C@]12CCNC[C@H]1C2	57219056	VKXJFGBRBGYUGU-RNFRBKRXSA-N	129.178	0.956	0	40	ACAB	
Nc1ccc([C@H]2CNCCO2)cc1	59704803	GXWFKPDLDBPQEW-SNVBAGLBSA-N	178.235	0.930	0	40	ACAB	
CC(=O)Nc1nc(CN)cs1	62720097	CYKODBZXBULSII-UHFFFAOYSA-N	171.225	0.560	0	40	ACAB	
CNC[C@@H]1CCCC[C@@H]1O	75529122	QJBNIGRBINVWPM-YUMQZZPRSA-N	143.230	0.757	0	40	ACAB	in-vitro
O=CC(=O)c1ccc2c(c1)OCCO2	83224059	SZVCRJJUZLMPDH-UHFFFAOYSA-N	192.170	0.839	0	40	ACAB	
NC[C@H](O)COCc1ccc(F)cc1	84934628	WBHMRJCMWQEIBK-JTQLQIEISA-N	199.225	0.662	0	40	ACAB	
CCOC(=O)c1cc2cccnn2n1	95743429	WFPBBKFWKUYPDY-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	
C1CO[C@@H](COC2CC3(CNC3)C2)C1	96509146	ITVAPUWIDDQJCY-SECBINFHSA-N	197.278	0.934	0	40	ACAB	
NCc1cccc2c1OCCN2	96868726	CCFPAXVPLHNINM-UHFFFAOYSA-N	164.208	0.950	0	40	ACAB	
CC(C)[C@H]1NCC[C@@H]1O	98095729	WNZTWIKITBBRJT-NKWVEPMBSA-N	129.203	0.365	0	40	ACAB	
COC1C[C@H]2CC[C@H](C1)N2	100151961	GPCOICWXCKOIEM-RNFRBKRXSA-N	141.214	0.916	0	40	ACAB	
CCCNC(=O)NCCCN(C)C	103785510	ADNLVOSHOBKLES-UHFFFAOYSA-N	187.287	0.647	0	40	ACAB	
NC1[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	104136978	QOQFECWMKWRXOQ-VWDOSNQTSA-N	121.183	0.766	0	40	ACAB	
CC12C3[C@@H]4[C@H]5C(O)[C@H]([C@@H]34)[C@H]1[C@@H]52	104280784	QCRQAKPKBQFYMW-WSEQMKBESA-N	148.205	0.735	0	40	ACAB	
C[C@@H]1CNc2nn(C)c(O)c2C1	110751755	XUXKVBPOABFTCV-YFKPBYRVSA-N	167.212	0.730	0	40	ACAB	
COCC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2	113177136	OHYLHZKYVNNVDC-HLTSFMKQSA-N	183.251	0.938	0	40	ACAB	
CC[C@H]1C[C@@H](O)CN1C	142074484	FURNMEPKFZVDQO-NKWVEPMBSA-N	129.203	0.461	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](C(F)(F)F)CN1	143031170	WEJLVUNXYAQWJX-WHFBIAKZSA-N	197.156	0.700	0	40	ACAB	
Cc1ccnc([C@H]2CCNC2)n1	147263077	VVHKUJGKCBIRSS-QMMMGPOBSA-N	163.224	0.862	0	40	ACAB	
N#CN1CC[C@@H](N2CCCC2)C1	168202750	JLBNALCPGOPUQM-SECBINFHSA-N	165.240	0.638	0	40	ACAB	
COC(=O)[C@]1(C)CC(C)(C)CN1	202465584	GJHVKVACKVNPKT-VIFPVBQESA-N	171.240	0.938	0	40	ACAB	
COC(=O)[C@@H]1CNC[C@H]1c1ccco1	229207471	JHULDCZLFJCRCK-HTQZYQBOSA-N	195.218	0.756	0	40	ACAB	
Cc1cc(N(C)[C@@H]2CC[C@@H]2O)ncn1	585297833	LBMZHNLOPLMAKO-BDAKNGLRSA-N	193.250	0.745	0	40	ACAB	
O[C@H]1CCCN(c2ncncc2F)C1	952964691	LSYYANZFQBKIDV-ZETCQYMHSA-N	197.213	0.577	0	40	ACAB	
O=C(O)c1cc(-c2ncccn2)on1	1535736286	AJQFKXLSPFFMDD-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	
c1nn2cnnc2s1	1657453	GNSPINPIWPZMKW-UHFFFAOYSA-N	126.144	0.186	0	40	ACAB	
CC[C@H](C)[C@H](NC(C)=O)C(=O)NC	2560833	VFPIEHZHPRLCOB-XPUUQOCRSA-N	186.255	0.283	0	40	ACAB	in-vitro
CCOC(=O)CCCOC(C)=O	2562373	KMPQIYXXLIFPKA-UHFFFAOYSA-N	174.196	0.893	0	40	ACAB	in-vitro
CN(C)[C@H]1CCCCNC1=O	4521419	CFZGIDYCUWFUJR-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	
O=C1OC[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12	4974288	WOJWXGGCIZZKFQ-ULAWRXDQSA-N	150.177	0.982	0	40	ACAB	
Cn1c(S)nc(=O)c2cccnc21	12396877	CDFMUHKVAPCMQW-UHFFFAOYSA-N	193.231	0.617	0	40	ACAB	
C[C@@](N)(CO)c1ccc(F)cc1	12404946	WJUJJENEORVCQQ-SECBINFHSA-N	169.199	0.992	0	40	ACAB	
O=C(NC1CCNCC1)c1ccoc1	19254714	HTNKQDDLABJWRD-UHFFFAOYSA-N	194.234	0.761	0	40	ACAB	in-vitro
CN(C)C(=O)c1ccc(C(=O)O)nc1	35186047	TZDDNAQRPFCRKW-UHFFFAOYSA-N	194.190	0.482	0	40	ACAB	in-vitro
c1nnc([C@H]2CCCCN2)o1	35605723	UCJQBNQHUAFBMG-ZCFIWIBFSA-N	153.185	0.884	0	40	ACAB	
O[C@@H]1COC[C@H]1Nc1ccccc1F	37880166	CVNOFSHQUSGUCO-NXEZZACHSA-N	197.209	0.997	0	40	ACAB	
O=C(NC1CCCC1)[C@@H]1COCCO1	40088318	NAVNYRXBJFEGSS-VIFPVBQESA-N	199.250	0.461	0	40	ACAB	
CC[C@@H](C)[C@@H](O)CN	41050387	DPHVQNBKFLZZJA-RITPCOANSA-N	117.192	0.352	0	40	ACAB	in-vitro
NCC1=CCCOC1	42689571	SBUCEWQGSWXYKO-UHFFFAOYSA-N	113.160	0.292	0	40	ACAB	in-vitro
Cc1cnn(C[C@H]2CCCN2)c1	43496135	HXOWPAAOYNLRFH-SECBINFHSA-N	165.240	0.944	0	40	ACAB	in-vitro
Nc1ccnn1CC1CCOCC1	52178663	RDDJPCSDKRUPET-UHFFFAOYSA-N	181.239	0.892	0	40	ACAB	
Cn1nc(C2CNC2)c2nccnc21	72343716	UHFMWNPQXSZJHH-UHFFFAOYSA-N	189.222	0.050	0	40	ACAB	
CN1CCC[C@H]1CN(CCO)C1CC1	79406094	AXZWFBDHSNWUEF-NSHDSACASA-N	198.310	0.537	0	40	ACAB	
CCN(C[C@@H]1CCCNC1)C(C)=O	79438097	HLTDVSKGMXISOO-SNVBAGLBSA-N	184.283	0.854	0	40	ACAB	
NCC[C@H](O)c1ccoc1	83557763	OARTUIJAOPOUKN-ZETCQYMHSA-N	141.170	0.662	0	40	ACAB	
O=C1NC2(CCC2)CO1	83965301	BURLJBVRDBLMMW-UHFFFAOYSA-N	127.143	0.649	0	40	ACAB	
Cc1nc([C@@H](C)O)no1	96300630	ZKMLNFVUVVWVCD-GSVOUGTGSA-N	128.131	0.431	0	40	ACAB	in-vitro
O=C(O)CN1C[C@H]2CC[C@H]1C2	100085106	UUDNITWWYBIYOX-BQBZGAKWSA-N	155.197	0.555	0	40	ACAB	in-vitro
CN1[C@H]2CC[C@H]1CC(c1nnn[nH]1)C2	103630059	RAPZJQOHVKCSBF-YUMQZZPRSA-N	193.254	0.540	0	40	ACAB	
COC(=O)[C@H]1CSCC[C@H]1N	107226027	LCMCYMNSSZMEAD-NTSWFWBYSA-N	175.253	0.240	0	40	ACAB	
CCn1cnnc1C=O	107323674	LXWUVYAENZGHCN-UHFFFAOYSA-N	125.131	0.111	0	40	ACAB	
Cn1nccc1[C@@H]1C[C@@H]1CN	164775462	CLRWYPCOFFOSDC-RNFRBKRXSA-N	151.213	0.482	0	40	ACAB	
CC(=O)OC[C@@H]1CC[C@@H]1CO	197003253	ULMCYJQQTKKLOY-SFYZADRCSA-N	158.197	0.568	0	40	ACAB	
CN1C[C@@H](N)[C@@H](O)c2ccccc21	216593825	YAUMVRNIWZRHFZ-SCZZXKLOSA-N	178.235	0.497	0	40	ACAB	
OC[C@H]1CC[C@H]1F	257866662	XCAGMHUWUXSOLM-RFZPGFLSSA-N	104.124	0.727	0	40	ACAB	
COC(=O)C1=C(C)O[C@@H]2OCC[C@@H]12	1590961	QIPGFWWHDRVADO-RCOVLWMOSA-N	184.191	0.826	0	40	ACAB	
Cc1nc(Cl)c(C(N)=O)nc1C	1724922	XFAUBPWLRHIBBQ-UHFFFAOYSA-N	185.614	0.846	0	40	ACAB	
Cc1ccc(C(=O)OCC(N)=O)s1	3313249	AFKKHXCKKBWHIB-UHFFFAOYSA-N	199.231	0.699	0	40	ACAB	
N=C(N)NC[C@H]1CCCCCCN1	4213466	ZCVAIGPGEINFCX-MRVPVSSYSA-N	184.287	0.392	0	40	ACAB	in-man
CN1[C@H]2CC[C@H](C(=O)O)[C@@H]1CC2	4887022	TXSARNVUDNBDKR-FXQIFTODSA-N	169.224	0.944	0	40	ACAB	
O=C1N[C@@H]2CCC[C@@H]3[C@H]2[C@H]13	5179813	RRYIVCBIOGTZAH-DBRKOABJSA-N	137.182	0.531	0	40	ACAB	
OCCOCCNC1CCCCC1	5374556	CLJNCVKWWHCWGC-UHFFFAOYSA-N	187.283	0.918	0	40	ACAB	
O=C(O)C[C@H]1CCCS1(=O)=O	34615613	QAAMMQJXNSQLHE-RXMQYKEDSA-N	178.209	0.038	0	40	ACAB	
CNC(=O)c1cccnc1N	35570318	KOAUKLIDSVHLCP-UHFFFAOYSA-N	151.169	0.023	0	40	ACAB	in-vitro
CN1CCN([C@H]2CCCC[C@@H]2O)CC1	37490556	XNPIZFXPYIILPL-QWRGUYRKSA-N	198.310	0.537	0	40	ACAB	
COC(=O)[C@H](N)CC1CC1	69553574	FNMJQKSDSQUBJY-ZCFIWIBFSA-N	143.186	0.287	0	40	ACAB	in-vitro
CC(C)(N)c1nc(C(=O)O)c[nH]1	70453721	GNNZDPAYDKPKCW-UHFFFAOYSA-N	169.184	0.302	0	40	ACAB	
Nc1cc(=O)[nH]c(C2(N)CCCC2)n1	71859357	XJQHOKYYDLMVTI-UHFFFAOYSA-N	194.238	0.080	0	40	ACAB	
C[C@@H](N)c1nocc1C(=O)N(C)C	72208399	CLMKJMGXQYVXRK-RXMQYKEDSA-N	183.211	0.396	0	40	ACAB	
C[C@H]1C[C@@H](N2CCNCC2)CCN1C	73655597	GLOYJXHVEIKBSG-QWRGUYRKSA-N	197.326	0.374	0	40	ACAB	
CN1CC[C@@H]2C[C@]2(N)C1	83267346	IKXGPPHDHKWSSZ-RQJHMYQMSA-N	126.203	0.039	0	40	ACAB	
CCS(=O)(=O)CCCCCCN	83444932	SBFXDZTWVPGVER-UHFFFAOYSA-N	193.312	0.940	0	40	ACAB	
COc1cc(NCCCN)ncn1	85481208	WFGJKOJLNOFPQJ-UHFFFAOYSA-N	182.227	0.246	0	40	ACAB	
C[C@H]1CC[C@@]1(CN)C(=O)O	85630383	BVWWIXJRVLPJEU-FSPLSTOPSA-N	143.186	0.446	0	40	ACAB	in-vitro
OC[C@H]1CCO[C@H]1C1CC1	86250929	AVQKYVFFDUOAQN-SFYZADRCSA-N	142.198	0.794	0	40	ACAB	
N[C@H]1C[C@H]2OCC[C@@H]12	91241706	QTSOGHFBXHIBFM-HCWXCVPCSA-N	113.160	0.123	0	40	ACAB	
COC(=O)c1ccn(CCF)n1	95098585	IMPSRYYBTGYGBG-UHFFFAOYSA-N	172.159	0.639	0	40	ACAB	
CN(C)CCCN(C)C(=O)NC1CC1	95463079	AGLQBJDNETVOIU-UHFFFAOYSA-N	199.298	0.742	0	40	ACAB	
O=C1CC[C@@H]2CN[C@H](C(=O)O)[C@@H]2C1	95743509	UGBKKCGVMTVFMD-NJUXHZRNSA-N	183.207	0.028	0	40	ACAB	
C1CC(N2CC[C@H]3CNC[C@H]32)C1	96054124	KKHVVEIYDQCQGK-WCBMZHEXSA-N	166.268	0.833	0	40	ACAB	
C[C@H](N)c1ccc(OC2COC2)nc1	96526636	GLKKZISWEVGMJW-ZETCQYMHSA-N	194.234	0.879	0	40	ACAB	
Cc1cc(=O)n2c(C)n[nH]c2n1	100907069	UWDLQMHXJXYGEW-UHFFFAOYSA-N	164.168	0.034	0	40	ACAB	
Nc1ccc(CO)c(O)c1	104559602	HDEZKWUFSMWOCB-UHFFFAOYSA-N	139.154	0.467	0	40	ACAB	
O=C(O)[C@@H]1CC[C@H](C2CCC2)N1	104673665	KHATZYLNSOAWOW-SFYZADRCSA-N	169.224	0.992	0	40	ACAB	in-vitro
C[C@@H]1C[C@@](C)(O)CCN1	107114854	DSSNRINCDHFRRK-RQJHMYQMSA-N	129.203	0.509	0	40	ACAB	in-vitro
CCn1cnc(N)c1C(=O)O	107326375	LHGBQYMFQQDUQO-UHFFFAOYSA-N	155.157	0.183	0	40	ACAB	
O=C(c1cscn1)N1CCC1	140562396	PCRPUMLDKKMQFY-UHFFFAOYSA-N	168.221	0.989	0	40	ACAB	
O[C@H]1CN[C@H](Cc2ccccc2)C1	141568362	XICYZUNOMDIKJS-GHMZBOCLSA-N	177.247	0.952	0	40	ACAB	
Cc1nc(N)ccc1[C@@H]1CNC(=O)C1	199782000	TWZCYOGIPKFKSJ-ZETCQYMHSA-N	191.234	0.576	0	40	ACAB	
CC(C)OCc1cc(N)nn1C	257909021	LVGRABHOSZTCRN-UHFFFAOYSA-N	169.228	0.927	0	40	ACAB	
CN(c1ncncc1F)[C@@H]1CC[C@H]1O	1776007868	IPJIDERYTLLJLG-HTQZYQBOSA-N	197.213	0.575	0	40	ACAB	
NS(=O)(=O)c1ccc(NO)cc1	1594776	JLGHCFNZJKVXAE-UHFFFAOYSA-N	188.208	0.135	0	40	ACAB	
NCCC(=O)NCc1ccccc1	1674974	HUJKQHPTZJRELA-UHFFFAOYSA-N	178.235	0.652	0	40	ACAB	in-vitro
C1CN[C@H]([C@@H]2CCCO2)C1	3732392	YBVFSMCQBPGSSG-YUMQZZPRSA-N	141.214	0.917	0	40	ACAB	in-vitro
C[C@@H]1C(=O)CCN(CCCO)[C@@H]1C	4127468	MJLJZHRSNXUBLH-DTWKUNHWSA-N	185.267	0.668	0	40	ACAB	
NC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	4828006	VVIRPKPFCUBDFV-VGRMVHKJSA-N	195.218	0.385	0	40	ACAB	
CC1=CC[C@@H]2C(=O)NC(=O)[C@H]2C1	4964149	XMGHVGSVJSKEOA-BQBZGAKWSA-N	165.192	0.615	0	40	ACAB	
CC(=O)Nc1nc(N)nc(Cl)n1	5160973	JZDAHZAVLYDAFN-UHFFFAOYSA-N	187.590	0.066	0	40	ACAB	in-vitro
NC(=O)c1ccc(OCC(=O)O)cc1	5768095	FUKPHJNVITWAOX-UHFFFAOYSA-N	195.174	0.249	0	40	ACAB	in-vitro
NC(=O)COC(=O)c1ccccc1	12924987	HBEWADIWKZVJSD-UHFFFAOYSA-N	179.175	0.329	0	40	ACAB	
C[C@@H]1C[C@H]2CON=C2CO1	18552217	MLDQZNZAPTVQQU-RITPCOANSA-N	141.170	0.798	0	40	ACAB	
CCCC(=O)N1CCC(O)CC1	19780625	LWFBGOMJEYADOI-UHFFFAOYSA-N	171.240	0.770	0	40	ACAB	in-vitro
CS(=O)(=O)c1ccncc1N	20370429	XVIIWSOOMCGMOG-UHFFFAOYSA-N	172.209	0.067	0	40	ACAB	
C[C@H]1CC[C@H]2NCCN[C@@H]2C1	22579469	GMSZNXUWXJEGNT-DJLDLDEBSA-N	154.257	0.736	0	40	ACAB	
O=C1CC[C@@H]2C[C@H]12	32214675	HFCMQKFXCMZZMZ-UHNVWZDZSA-N	96.129	0.985	0	40	ACAB	
C[C@H]1C[C@H](C)C(=O)N1	34370385	XKDPBYCPNJRCSM-WHFBIAKZSA-N	113.160	0.531	0	40	ACAB	
Nc1ncnc(-c2ccncc2)n1	34414163	XDOWEJICGSZQCA-UHFFFAOYSA-N	173.179	0.516	0	40	ACAB	
CCNC(=O)c1cn[nH]c1	36164908	DVQUWQRFWJVHIN-UHFFFAOYSA-N	139.158	0.159	0	40	ACAB	
CC(C)C1=N[C@@H](C(=O)O)CO1	38530118	VAJPROOEDQJSQS-RXMQYKEDSA-N	157.169	0.524	0	40	ACAB	
CC(=O)n1nc(C)[nH]c1=S	39070356	OATOTPMANXUUFD-UHFFFAOYSA-N	157.198	0.909	0	40	ACAB	
CC(C)[C@H]1OC(=O)N[C@@H]1C(=O)O	39104639	SFEWQLMXSWYMJK-CRCLSJGQSA-N	173.168	0.204	0	40	ACAB	
CNC[C@H](N)c1ccccc1	40409078	KJYMPQAJEPMXKR-VIFPVBQESA-N	150.225	0.906	0	40	ACAB	
C[C@H](C[S@](C)=O)C(=O)O	40960402	GMUYWEFEKTWXQE-ALFREKQPSA-N	150.199	0.086	0	40	ACAB	in-vitro
N[C@H](c1ncon1)C1CC1	41047646	VPUBNZIFLGVJLV-YFKPBYRVSA-N	139.158	0.479	0	40	ACAB	
Nc1nc(Cl)c(N)c(NC2CC2)n1	45955390	ROYCHHSIZUWBOX-UHFFFAOYSA-N	199.645	0.869	0	40	ACAB	
NCCc1cn2ncccc2n1	71477337	PXBWFDVTWOXVJY-UHFFFAOYSA-N	162.196	0.231	0	40	ACAB	
CCOc1cc(CO)nn1C	72226164	PEBYQIIAPPTHCU-UHFFFAOYSA-N	156.185	0.311	0	40	ACAB	
Cn1cc(-c2cc(N)[nH]n2)cn1	75879906	SVIXUOVTHSLVNQ-UHFFFAOYSA-N	163.184	0.392	0	40	ACAB	
Cc1cn[nH]c1CO	78231033	QIQGLPRCMHFDEO-UHFFFAOYSA-N	112.132	0.210	0	40	ACAB	in-vitro
CC(C)[C@H](NC(=N)O)C(=O)O	82069925	JDXMIYHOSFNZKO-BYPYZUCNSA-N	160.173	0.178	0	40	ACAB	endogenous,in-vitro
O=C(O)c1n[nH]c2c(Cl)ncnc12	82320481	NFUSSGCYUKYVHB-UHFFFAOYSA-N	198.569	0.705	0	40	ACAB	
CN1CCC(C2CNC2)CC1	84303631	UKSWQFCIJVSPCN-UHFFFAOYSA-N	154.257	0.548	0	40	ACAB	
Cn1cc(Cl)c(C(N)=O)n1	95098489	LXWXEBNKKZONJI-UHFFFAOYSA-N	159.576	0.172	0	40	ACAB	
CCOC(=O)Nn1cccc1C(N)=O	95698978	OXNKNTMUZVUAHP-UHFFFAOYSA-N	197.194	0.287	0	40	ACAB	
O=C(O)[C@@H]1NC[C@H]2CCCC(=O)[C@H]21	95743438	DMNSDPZPAJSLEE-MHSYXAOVSA-N	183.207	0.028	0	40	ACAB	
COCCOc1cc(C(=O)O)ncn1	98214113	GXXHHMLVOAWDOM-UHFFFAOYSA-N	198.178	0.200	0	40	ACAB	
CCC1=C(C)[C@@H](O)C(=O)O1	100063364	ZZWOFATXVNKRIR-ZCFIWIBFSA-N	142.154	0.588	0	40	ACAB	
NN[C@@H]1C[C@H]2CC[C@H]1C2	101800418	LVNOTBRXUIUZQB-LYFYHCNISA-N	126.203	0.638	0	40	ACAB	in-vitro
F[C@H]1COC2(CNC2)C1	104551696	KGPIPXGDPCYQKA-RXMQYKEDSA-N	131.150	0.087	0	40	ACAB	
CC(C)O[C@@H](CO)CCO	167460989	PWAMBVGDDJJKDR-SSDOTTSWSA-N	148.202	0.155	0	40	ACAB	
C[C@@H]1C[C@@H](OCCF)CN1	217867286	HODNQNNGJWSAAB-RNFRBKRXSA-N	147.193	0.723	0	40	ACAB	
N=C(N)Nc1ccc(C(=O)O)cn1	257197467	AGFJCZPSJZKBTM-UHFFFAOYSA-N	180.167	0.085	0	40	ACAB	
O=C1NC(=O)/C(=C/NC2CC2)S1	618254927	KDPNGYCJSNFLLY-HYXAFXHYSA-N	184.220	0.563	0	40	ACAB	
CCn1nnnc1-c1ncccc1O	685937928	BGAQOKHKEKRAIA-UHFFFAOYSA-N	191.194	0.461	0	40	ACAB	
COc1cccc(CC(=N)N)c1O	1439317	IFYOSYOVDRNUGF-UHFFFAOYSA-N	180.207	0.879	0	40	ACAB	
CC(=O)N[C@@H]1CCC[C@@H](NC(C)=O)C1	1685007	SIJKWVBXFDJWOY-NXEZZACHSA-N	198.266	0.570	0	40	ACAB	
CO[C@H]1CC[C@@H](CO)O1	1852102	RPEIVOIQDNFJSY-NTSWFWBYSA-N	132.159	0.130	0	40	ACAB	
CN(C)C[C@H](O)c1ccc(N)cc1	1853580	CINBORSIEJDADO-JTQLQIEISA-N	180.251	0.864	0	40	ACAB	
Cc1ccc(CNC(=N)N)cc1	2019697	VZIQPOAQCQRQTQ-UHFFFAOYSA-N	163.224	0.978	0	40	ACAB	
CNC[C@H]1COC(C)(C)O1	2529168	WHOSTRMGZDFYCI-LURJTMIESA-N	145.202	0.357	0	40	ACAB	
C[C@H](C(=O)O)n1cc(N)cn1	2537421	NFDVZGYJLGKEQZ-SCSAIBSYSA-N	155.157	0.111	0	40	ACAB	
Cc1nn(CCC(=O)O)c(C)c1N	2537424	WVBSKRNMVNHYKA-UHFFFAOYSA-N	183.211	0.557	0	40	ACAB	
CC(C)(C)[C@@H](O)C(=O)O	4975729	FWVNWTNCNWRCOU-BYPYZUCNSA-N	132.159	0.478	0	40	ACAB	
NC(=O)c1ccc2c(c1)CNCC2	13518376	DPCGMMLZFLMVGJ-UHFFFAOYSA-N	176.219	0.431	0	40	ACAB	
NC(=O)[C@@H](O)c1c[nH]c2ccccc12	16929987	ZUIWKPOKYDLMIX-VIFPVBQESA-N	190.202	0.687	0	40	ACAB	
CN[C@@H]1CCSC1	19255912	ZRMIZYDPXOJIRT-RXMQYKEDSA-N	117.217	0.711	0	40	ACAB	in-vitro
C[C@H](NN)C1CC1	19271458	DLMOTEMIMFOLKK-BYPYZUCNSA-N	100.165	0.248	0	40	ACAB	in-vitro
Cn1nnc2c(S)ncnc21	26423248	CAHJYIRUGSRHJN-UHFFFAOYSA-N	167.197	0.047	0	40	ACAB	
COC(=O)CCOC(C)C	26515404	NOJJPZGRFJRYCY-UHFFFAOYSA-N	146.186	0.975	0	40	ACAB	
C1C[N+](=C2SCCS2)CCO1	28294567	VVQIDRWZAMRYNA-UHFFFAOYSA-N	190.313	0.865	0	40	ACAB	
S=C(S)N1CCCNCC1	31961874	QBIGTYKVSINMJS-UHFFFAOYSA-N	176.310	0.496	0	40	ACAB	
COC(=O)[C@H]1CCCCCN1	34101735	GVNASBFHUYHYAT-SSDOTTSWSA-N	157.213	0.692	0	40	ACAB	in-vitro
CN(C)C[C@@H]1CCCCN1CCN	34248838	GMSYDBLRCQGLSH-JTQLQIEISA-N	185.315	0.361	0	40	ACAB	
COC(=O)Cc1ccco1	34454813	QBJJDGBTFOHRFU-UHFFFAOYSA-N	140.138	0.995	0	40	ACAB	
N[C@@H]1CCN(Cc2ccccn2)C1	37483451	YIALOSPTKOFOPE-SECBINFHSA-N	177.251	0.615	0	40	ACAB	
CN1CCC[C@@]1(C)CO	40118256	JJORCXGBWIYVCK-ZETCQYMHSA-N	129.203	0.463	0	40	ACAB	
COCCCOC1CNC1	42769833	VMXPYEXAUPRHIC-UHFFFAOYSA-N	145.202	0.011	0	40	ACAB	in-vitro
O[C@@H]1CCCC[C@]12NCCS2	43827789	DZCJQVCQYHOUPW-HTQZYQBOSA-N	173.281	0.954	0	40	ACAB	
COc1ccncc1CCN	44399244	AHPUALRKQVJEHD-UHFFFAOYSA-N	152.197	0.591	0	40	ACAB	
O=C(O)c1cn(-c2ncccn2)cn1	45949425	VFHAZSBLHLXOEB-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
Nc1nc2c(cc1C(=O)O)CCC2	54527642	PMRJJSHCLCZUSH-UHFFFAOYSA-N	178.191	0.851	0	40	ACAB	
CCOC(=O)[C@@H]1CCCOC1	54768873	QWLVUZIISWEWFO-SSDOTTSWSA-N	158.197	0.976	0	40	ACAB	
CC(C)N(CC(=O)NC(N)=O)C1CC1	58343378	VNFABKCBZMYSNU-UHFFFAOYSA-N	199.254	0.054	0	40	ACAB	
COc1cc(CNC(=N)N)ccn1	60394403	MQMJOFPHEKFWKP-UHFFFAOYSA-N	180.211	0.073	0	40	ACAB	
C=CC(=O)N1[C@@H](C)CNC[C@@H]1C	68912981	KLXYCEOTJLBSHY-YUMQZZPRSA-N	168.240	0.381	0	40	ACAB	
OC(O)CC(F)(F)F	72265722	VHOMQNUWCMBKFN-UHFFFAOYSA-N	130.065	0.250	0	40	ACAB	in-vitro
OCC[C@@H]1CCCOC1	78676394	YEQNKCUQFRSBHF-ZETCQYMHSA-N	130.187	0.795	0	40	ACAB	in-vitro
Cc1nc(C2CC2)[nH]c(=O)c1CCO	82923327	DABGACIZCBEGKS-UHFFFAOYSA-N	194.234	0.491	0	40	ACAB	
C[C@@H](O)CCNC1CCC1	82994155	SHYYHWDWRSCICZ-SSDOTTSWSA-N	143.230	0.899	0	40	ACAB	
CN(CC(=O)O)C1CCC1	83119875	XRQBSGYZQHUSIJ-UHFFFAOYSA-N	143.186	0.555	0	40	ACAB	
CC[C@H]1OCC[C@@H]1C(=O)O	86245345	HFPFPHAYXNXEFW-NTSWFWBYSA-N	144.170	0.886	0	40	ACAB	in-vitro
CCNCc1ccn(CCF)n1	95093823	WFAKBCYOSVMVQW-UHFFFAOYSA-N	171.219	0.962	0	40	ACAB	
Cc1cc(S(N)(=O)=O)c(C)o1	95221167	SGKVBVKVYUQAGA-UHFFFAOYSA-N	175.209	0.544	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1CC[C@@H](O)[C@@H](N)C1	95743467	PIJOTEIYZWNRBX-GJMOJQLCSA-N	187.239	0.038	0	40	ACAB	
CC[C@@H]([C@@H](C)O)S(=O)(=O)CC	96519592	GTDFUYUOAHZJGH-RQJHMYQMSA-N	180.269	0.581	0	40	ACAB	
Cn1cc2c(n1)C[C@H]1CC[C@H]2N1	110751028	VNLNGTFNFQIWJT-HTRCEHHLSA-N	163.224	0.769	0	40	ACAB	
O=C(O)[C@@]12CC[C@@]1(C(=O)O)C2	139932787	NEAMIEUETXYPOW-BQBZGAKWSA-N	156.137	0.326	0	40	ACAB	
CC(C)C[C@@H](O)S(=O)(=O)O	200714651	PKAXRDUHQUYULA-YFKPBYRVSA-N	168.214	0.239	0	40	ACAB	
C[C@H]1C[C@@H](CN)C(=O)N(C)C1	217545217	YMBXJJNRACTPPT-BQBZGAKWSA-N	156.229	0.060	0	40	ACAB	
COC[C@]12CCCO[C@H]1CCNC2	306140551	UXDGIZOREMFYIQ-VHSXEESVSA-N	185.267	0.792	0	40	ACAB	
Cn1ccc([C@H]2C[C@@H]2C(=O)O)n1	307016460	RGWHFGCVORFMCD-WDSKDSINSA-N	166.180	0.608	0	40	ACAB	
NC[C@]12CCOC[C@H]1C2	606301524	HTRVELNUSIKIDU-RNFRBKRXSA-N	127.187	0.372	0	40	ACAB	
Cc1cc(N2CCC2)n2ncnc2n1	643853946	OMHSJKNGVPNCBH-UHFFFAOYSA-N	189.222	0.643	0	40	ACAB	
O=CNC(=O)c1ccccc1C(=O)O	259964	YABNFEADEQQBGD-UHFFFAOYSA-N	193.158	0.271	0	40	ACAB	
CSc1nnc(C)n1C	4966597	AYCWKAFDLXEDFP-UHFFFAOYSA-N	143.215	0.845	0	40	ACAB	
CCC[C@H](C)[C@H](N)C(=O)O	5841418	KWSUGULOZFMUDH-WDSKDSINSA-N	145.202	0.835	0	40	ACAB	in-vitro
Cc1ccccc1C(=O)NCCN	6238030	OEIGMXAHEGQPSM-UHFFFAOYSA-N	178.235	0.684	0	40	ACAB	in-vitro
Cc1nccnc1-c1ccnc(N)n1	6280120	WAULEGQUIOBFPA-UHFFFAOYSA-N	187.206	0.824	0	40	ACAB	
CC(=O)c1cnc2nncn2c1C	8728659	MKHZAMWKHLTPHC-UHFFFAOYSA-N	176.179	0.635	0	40	ACAB	in-vitro
COc1ccc(CN)cc1CC(=O)O	16124441	JSRFUKSIBMQNKP-UHFFFAOYSA-N	195.218	0.781	0	40	ACAB	
NCc1ccnc(N2CCOCC2)c1	20230834	NHFVDBCQOZATNT-UHFFFAOYSA-N	193.250	0.377	0	40	ACAB	in-vitro
CNCc1cocn1	20417897	VCVSKQNPBCXRAM-UHFFFAOYSA-N	112.132	0.394	0	40	ACAB	
c1cnc2c(c1)CNCCO2	23670977	WLBFWQVBUBLMSS-UHFFFAOYSA-N	150.181	0.564	0	40	ACAB	in-vitro
CCOC(=O)c1nn(C)c(N)c1C	26466512	GHHMJDRTUAPOKV-UHFFFAOYSA-N	183.211	0.487	0	40	ACAB	in-vitro
CNc1cc(C(=O)O)nc(NC)n1	31636838	VTXWQZSOPUBKAZ-UHFFFAOYSA-N	182.183	0.258	0	40	ACAB	
C1CNC[C@H](c2nnc3n2CCC3)C1	32627473	PLXWEVMKYRZMMI-MRVPVSSYSA-N	192.266	0.691	0	40	ACAB	in-vitro
C[C@H](O)[C@@H](O)OCc1ccccc1	35626976	FZBNYQKFWNXXPP-WPRPVWTQSA-N	182.219	0.902	0	40	ACAB	
CN(CCO)CC(F)(F)F	37665257	YMHYJSJSUSFLMX-UHFFFAOYSA-N	157.135	0.473	0	40	ACAB	in-vitro
NC(=O)c1ccc(C=O)s1	39062847	JWXPJTJEKZFENM-UHFFFAOYSA-N	155.178	0.660	0	40	ACAB	in-vitro
c1cnc(N[C@@H]2CCNC2)cn1	52093910	DUBLJYPGNJHYPP-SSDOTTSWSA-N	164.212	0.250	0	40	ACAB	
CNC(=O)[C@@H]1CCCC[C@H]1N	55085989	CNTLKDRKZHDGJD-RNFRBKRXSA-N	156.229	0.250	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)Cc1ccccn1	60255552	YPUMFYLWBZTWHR-QMMMGPOBSA-N	180.207	0.124	0	40	ACAB	
NCc1nccc(C(F)(F)F)n1	62701791	OCSRVUPTMKFXGM-UHFFFAOYSA-N	177.129	0.954	0	40	ACAB	in-vitro
COC(=O)c1nc2ncccn2c1F	64370015	HJRVSNWERWGIPL-UHFFFAOYSA-N	195.153	0.655	0	40	ACAB	
COC[C@H](C)NC(=O)c1cccn1C	65564691	FDXCHKYGLPYWFF-QMMMGPOBSA-N	196.250	0.790	0	40	ACAB	
CCc1cc(=O)[nH]c([C@@](C)(N)CC)n1	68577539	AJPLNKHFQGVPKO-JTQLQIEISA-N	195.266	0.916	0	40	ACAB	in-vitro
O=C(NC1CC1)[C@@H]1CCOC1	70232499	PSQRIRIHKGMYSW-ZCFIWIBFSA-N	155.197	0.302	0	40	ACAB	
O=C1C=C2NCCC=C2O1	72266653	ZOOCUBGZUONFFX-UHFFFAOYSA-N	137.138	0.304	0	40	ACAB	in-vitro
Cc1ccc2nc(C(=O)O)c(N)n2c1	74535894	SMJYBSKQOUTNBU-UHFFFAOYSA-N	191.190	0.923	0	40	ACAB	
CN1CCC[C@@H](C(=O)N2CCCC2)C1	78578435	NTCLMPAEXRMTBH-SNVBAGLBSA-N	196.294	0.951	0	40	ACAB	
O[C@@H]1COC[C@@H]1c1ccco1	85398608	SWKCMSYLHLXADV-NKWVEPMBSA-N	154.165	0.754	0	40	ACAB	
OC1CC2(CC2)C1	87440013	YVTRNUCBKIZFEO-UHFFFAOYSA-N	98.145	0.921	0	40	ACAB	
COCCN1CC[C@]2(CCCO2)C1	96051032	LDGQWOYYJVJKNQ-SNVBAGLBSA-N	185.267	0.888	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CCC[C@H](C1)C(=O)N2	103709305	BCWBCPVTLOQGTO-BWZBUEFSSA-N	197.234	0.766	0	40	ACAB	
COC(=O)C12C3[C@@H]4[C@H]5C[C@@H]([C@H]1[C@H]52)[C@@H]34	104280695	ISEFHCPKFWTYCF-GCQPYTNXSA-N	176.215	0.917	0	40	ACAB	
COC(=O)Cc1ncccc1F	104511970	ZSQJOMLUSMFKFN-UHFFFAOYSA-N	169.155	0.936	0	40	ACAB	
c1cn(-c2nccn3nccc23)cn1	157032176	OGHFQTPUMMPULV-UHFFFAOYSA-N	185.190	0.915	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@H]1CN	199749194	NQUSSXIAPPUSEW-ZMMDDIOLSA-N	172.228	0.564	0	40	ACAB	
CN(C)C12CC(C(=O)O)(C1)C2	585669990	OXIGGLFKYFRXGD-UHFFFAOYSA-N	155.197	0.555	0	40	ACAB	
CC1(C)COC(N)=N1	2247	OHCXSLPXSUWTKQ-UHFFFAOYSA-N	114.148	0.110	0	40	ACAB	in-man
CCOC(=O)NCCC(=O)O	1664640	XPSPMIBZXMYETJ-UHFFFAOYSA-N	161.157	0.207	0	40	ACAB	in-vitro
CC[C@@]1(C(C)C)NC(=O)NC1=O	1666485	OWPKRUBICRFJHU-QMMMGPOBSA-N	170.212	0.631	0	40	ACAB	in-vitro
Cc1ccc(N)c(S(N)(=O)=O)c1	1688182	GKTVIFGJASUBGA-UHFFFAOYSA-N	186.236	0.225	0	40	ACAB	
CC(C)CNC(=O)[C@H](C)O	1712690	JRRGKOBGBAFIJS-LURJTMIESA-N	145.202	0.139	0	40	ACAB	
Cc1nc(C(=O)O)c(C(=O)O)nc1C	4343255	CEHPKLRUCVRKFF-UHFFFAOYSA-N	196.162	0.490	0	40	ACAB	
COCCCNC(=O)c1ccncc1	4666440	VZEXKLOYLAPDIW-UHFFFAOYSA-N	194.234	0.848	0	40	ACAB	
CCCCN1CCC(=O)NC1=O	4721998	SAZPCUUICLFRKE-UHFFFAOYSA-N	170.212	0.728	0	40	ACAB	
O=C1N[C@@H](O)c2cc(CO)ccc2O1	5640055	KHZZWJLGCACCTR-QMMMGPOBSA-N	195.174	0.272	0	40	ACAB	
CCCNC(=O)[C@@H]1CCCNC1	19410753	AGGOHJGXWYGROI-MRVPVSSYSA-N	170.256	0.512	0	40	ACAB	in-vitro
O=C(O)C(=O)Nc1cccnc1	20204707	WUYWZTQKSABHSR-UHFFFAOYSA-N	166.136	0.105	0	40	ACAB	
NC[C@@H]1CN2CCCC[C@@H]2CO1	32006577	HGHFOXXRWZPFQQ-RKDXNWHRSA-N	170.256	0.198	0	40	ACAB	
CCN1C(=O)NC(C)(C)C1=O	32180916	PUOUKAVMFCKYKW-UHFFFAOYSA-N	156.185	0.337	0	40	ACAB	in-vitro
CSc1ccc(C(=O)C(O)O)cc1	33756209	RYGIEWYRFFTBDD-UHFFFAOYSA-N	198.243	0.902	0	40	ACAB	
COC(=O)[C@@H]1CCCCN1C(C)=O	34213634	IDJFVBXPQZUPDR-QMMMGPOBSA-N	185.223	0.560	0	40	ACAB	
Cn1c(=O)[nH]c2sccc2c1=O	34463418	OTNVPPORAQUGQB-UHFFFAOYSA-N	182.204	0.288	0	40	ACAB	
Nc1c(F)cccc1-n1cncn1	37419915	HIDKUYLZBFIMHW-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	in-vitro
OC1CCN([C@@H]2CCCC[C@H]2O)CC1	37490934	RCJKIFBUMNHFFK-GHMZBOCLSA-N	199.294	0.747	0	40	ACAB	
CN[C@H](C(N)=O)c1cccc(C)c1	37869863	XDRRXSWDMBZXQH-VIFPVBQESA-N	178.235	0.741	0	40	ACAB	
CON(C)C(=O)c1cccnc1	39017453	KFEZCMOHRDCFIQ-UHFFFAOYSA-N	166.180	0.715	0	40	ACAB	in-vitro
CC(C)[C@@H](NCC(F)(F)F)C(N)=O	41041955	DGQQBGQWRRKSNM-RXMQYKEDSA-N	198.188	0.648	0	40	ACAB	in-vitro
NC(=O)[C@H](N)c1cccs1	48701884	CLGOOMFGIZCGTC-RXMQYKEDSA-N	156.210	0.233	0	40	ACAB	
CC(C)CO[C@H](C)C(N)=O	59213464	MRQGLCCSACBCQK-ZCFIWIBFSA-N	145.202	0.533	0	40	ACAB	
O[C@@H]1CCN(c2ncccn2)C1	61707547	PAWYWIHTCUNNDP-SSDOTTSWSA-N	165.196	0.048	0	40	ACAB	
OC[C@H]1CCCN2CCC[C@H]12	64624758	DATGBSBEMJWBMW-RKDXNWHRSA-N	155.241	0.853	0	40	ACAB	in-vitro
CCc1nnc2n1C[C@H](CNC)CC2	72226598	VXTWAJWDBOKEMM-QMMMGPOBSA-N	194.282	0.622	0	40	ACAB	
CN1CCC[C@@H]1CCCN	82596862	ZHTQUSNNDJYUIX-QMMMGPOBSA-N	142.246	0.820	0	40	ACAB	
Cn1cccc1CN1CCNCC1	82871886	GQQFJZGJUWISQU-UHFFFAOYSA-N	179.267	0.430	0	40	ACAB	
Cc1ccc(N2CCNCC2=O)o1	84446212	ROZZCTLFIVWPSS-UHFFFAOYSA-N	180.207	0.524	0	40	ACAB	in-vitro
CC(=O)Nc1cc(C)cnn1	90759792	POVHAQRJWOWXJB-UHFFFAOYSA-N	151.169	0.743	0	40	ACAB	
C[C@@H](N)c1n[nH]c(Cn2cccn2)n1	95534663	ODWOMKOCKAVBJE-ZCFIWIBFSA-N	192.226	0.069	0	40	ACAB	
COCCN1CC[C@@H]2CNCC[C@@H]21	96249193	OFMIQJWHDFONQZ-ZJUUUORDSA-N	184.283	0.317	0	40	ACAB	
Cc1nc(CS(=O)(=O)O)cs1	96347486	QRELRLHIJJPWDQ-UHFFFAOYSA-N	193.249	0.839	0	40	ACAB	
c1cc(OC2CC3(CNC3)C2)ncn1	96509163	ZPFBJAQYQGJKGK-UHFFFAOYSA-N	191.234	0.607	0	40	ACAB	
COC(=O)/C=C/c1nc(Cl)n[nH]1	100023571	ITDXJJYTVKMMEJ-NSCUHMNNSA-N	187.586	0.644	0	40	ACAB	
O=C1N[C@@H]2[C@@H]3C=CC=C[C@H](C3)[C@@H]12	101036613	BEIQTEOUJQTISS-FNCVBFRFSA-N	161.204	0.863	0	40	ACAB	
C[C@H](N)Cc1cn[nH]c1	107323679	BJHXFXZRIMEDER-YFKPBYRVSA-N	125.175	0.299	0	40	ACAB	
CC[C@@H](O)CNC[C@H]1CCCNC1	216615834	ULJHHQKEXXEQEX-VHSXEESVSA-N	186.299	0.347	0	40	ACAB	
CN(C)C(=O)[C@H]1C[C@@H]2CC(=O)[C@@H]1C2	225504582	LABKFAMZIOXOAP-PRJMDXOYSA-N	181.235	0.690	0	40	ACAB	
CC1(C)C(=O)N[C@@]2(C(=O)O)CC[C@H]1C2	225803282	IJPMOMKALGILHQ-WKEGUHRASA-N	197.234	0.766	0	40	ACAB	
C[C@H]1CCC[C@H](N)C(=O)N1	257197898	MRSIEAYNRACDJS-WDSKDSINSA-N	142.202	0.002	0	40	ACAB	
Cn1ccc([C@H]2CNC(=O)C2)n1	307111162	LDAVZGYXNCXLQQ-ZCFIWIBFSA-N	165.196	0.024	0	40	ACAB	
COCc1cn(C2CCNCC2)nn1	409428329	ZQKHNVVWSXBWMG-UHFFFAOYSA-N	196.254	0.349	0	40	ACAB	
OC1CN(C2Cc3ccccc3C2)C1	409440518	XHQPPCXTVOIMFE-UHFFFAOYSA-N	189.258	0.830	0	40	ACAB	
O=C1CC(C[C@@H]2CCCO2)=NN1	634583222	OJHFFECDBSHMAJ-ZETCQYMHSA-N	168.196	0.431	0	40	ACAB	
O=C1C[C@H]2CC(=O)C[C@H]2C1	1857775577	HAFQHNGZPQYKFF-OLQVQODUSA-N	138.166	0.945	0	40	ACAB	
CC(C)N[C@H]1CCC[C@@H]1O	1585007	AZUSHKCNISJDDH-YUMQZZPRSA-N	143.230	0.898	0	40	ACAB	
CCOC(=O)NCC(C)(C)O	1668619	QTHNQFWKFUBQQN-UHFFFAOYSA-N	161.201	0.503	0	40	ACAB	
O=Cc1ccc(C(=O)O)c(C(=O)O)c1	2022137	PNODFDYINILVKZ-UHFFFAOYSA-N	194.142	0.896	0	40	ACAB	
Cc1cccc([C@H]2NC(=O)NC2=O)c1	13547236	QQFXJIUQTZJJHI-MRVPVSSYSA-N	190.202	0.876	0	40	ACAB	
OC[C@@H]1CCCN2CCC[C@@H]12	14616441	DATGBSBEMJWBMW-IUCAKERBSA-N	155.241	0.853	0	40	ACAB	in-vitro
Cc1nc([C@@H]2CCCN2)no1	19686292	RFIKUEFSGRDOMQ-LURJTMIESA-N	153.185	0.803	0	40	ACAB	in-vitro
O[C@H]1CCCC[C@@H]1N1CCNCC1	19735691	FQHUZPOZJAVZIW-UWVGGRQHSA-N	184.283	0.195	0	40	ACAB	in-vitro
CNC(=O)CCNC(C)C	19736977	XRNMWDXTWCXBDU-UHFFFAOYSA-N	144.218	0.121	0	40	ACAB	
OC[C@H]1CNCc2ccccc21	27517993	YQDVXSZMLVXACO-SECBINFHSA-N	163.220	0.866	0	40	ACAB	
CCCCCN(C)C[C@H](O)CN	37165490	CNMWYRBQXHSILF-SECBINFHSA-N	174.288	0.428	0	40	ACAB	
CNCc1ccc(F)nc1	39051711	FGIMOABAGJTCSV-UHFFFAOYSA-N	140.161	0.940	0	40	ACAB	
O=C1c2ccccc2[C@H]2NCCN12	39184965	BHTOLNUCTNDTDU-VIFPVBQESA-N	174.203	0.744	0	40	ACAB	
C[C@H]1CC(O)C[C@H](C)N1C	39192790	RNYCGIOXRWNPLF-BQBZGAKWSA-N	143.230	0.850	0	40	ACAB	
O=C(O)[C@@H]1CC(c2ccccc2)=NN1	39395499	VBNSXUOMQDHOKL-VIFPVBQESA-N	190.202	0.837	0	40	ACAB	
CNC(=O)c1ccc(N)cc1N	40292328	KJEOLSJWEMEJDY-UHFFFAOYSA-N	165.196	0.211	0	40	ACAB	in-vitro
c1cnn(C[C@H]2CCNC2)c1	51890299	GUENFRPWDCHBGX-QMMMGPOBSA-N	151.213	0.493	0	40	ACAB	
CCOC(=O)Cc1cc(O)n[nH]1	59607089	PQKVTISYHNBZSE-UHFFFAOYSA-N	170.168	0.221	0	40	ACAB	
NC[C@@]1(CO)CC12CCOCC2	70500965	NOLACALASLWZMH-SECBINFHSA-N	171.240	0.124	0	40	ACAB	
CNC(=O)C[C@H](C)[C@H]1CCCCN1	72208214	LFUUZWSVQOMCLZ-DTWKUNHWSA-N	184.283	0.901	0	40	ACAB	
COc1c[nH]nc1N	79792859	LODVFGWSULLZAU-UHFFFAOYSA-N	113.120	0.001	0	40	ACAB	in-vitro
NCc1nccn1C1CC1	82510423	FIPWUSDVSCLFAS-UHFFFAOYSA-N	137.186	0.677	0	40	ACAB	
CCOC(=N)CCCO	90729666	UFKJWVXZPJUWHG-UHFFFAOYSA-N	131.175	0.773	0	40	ACAB	
O=C(O)[C@@H]1CCCCn2cnnc21	96509923	UQRXZJMFQURUQN-ZCFIWIBFSA-N	181.195	0.630	0	40	ACAB	
COC(=O)c1ccc(F)nn1	98178377	IJAIKYPTIWDOOA-UHFFFAOYSA-N	156.116	0.402	0	40	ACAB	
CN1[C@@H]2CCC[C@@H]1CC(N)C2	100002210	HTZWHTQVHWHSHN-RKDXNWHRSA-N	154.257	0.960	0	40	ACAB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@H]2N	100638861	MVDURHAWUZLLLY-GJMOJQLCSA-N	198.266	0.953	0	40	ACAB	
C[C@@H]1NC[C@@H]2CNC[C@@H]1C2	103711020	ZDROCEAHXDPUQC-FXQIFTODSA-N	140.230	0.204	0	40	ACAB	
O=C1C[C@H]2C[C@H]1CC2=O	105185754	RVFBNLMXCXFOET-SYDPRGILSA-N	124.139	0.555	0	40	ACAB	
Cc1cnc2n1CC[C@@H](N)C2	107311357	CMIAKKHCLZTHMZ-SSDOTTSWSA-N	151.213	0.465	0	40	ACAB	
COC(=O)COCC(=S)OC	113144130	XYMMVQAUXLFLAM-UHFFFAOYSA-N	178.209	0.150	0	40	ACAB	
CC1(C)[C@H](N)CC[C@H]1N	203810838	LMWUVNSDFYGNLV-PHDIDXHHSA-N	128.219	0.461	0	40	ACAB	
CN(C)CCCN[C@H]1CCC[C@H]1N	218871141	SQEODZLPHMRPCS-ZJUUUORDSA-N	185.315	0.408	0	40	ACAB	
NCc1ncnc2cnccc12	238613096	YXZHFMBTHDYWOB-UHFFFAOYSA-N	160.180	0.484	0	40	ACAB	
COc1ccccc1[C@](C)(N)C(=O)O	3677026	LCDDAMLEUWMYQY-JTQLQIEISA-N	195.218	0.954	0	40	ACAB	
CCNC(=O)NC1CCC1	13331736	JRWDPPSLQNEFIA-UHFFFAOYSA-N	142.202	0.858	0	40	ACAB	
CN(C)C(=O)[C@H]1CC=CC[C@@H]1C(=O)O	15412133	RUAGRISAYPWYIU-YUMQZZPRSA-N	197.234	0.742	0	40	ACAB	
CCOC(=O)[C@@H]1COC(C)=N1	21983307	CPCNDUSWYOZLDS-LURJTMIESA-N	157.169	0.367	0	40	ACAB	
C[C@H]1CNCC[C@H]1CC(=O)O	21986778	GFBDQTKDCVNTTR-BQBZGAKWSA-N	157.213	0.707	0	40	ACAB	
N=C(NN)c1ccnc(Cl)c1	29753743	MRYFCMRKCMVGHH-UHFFFAOYSA-N	170.603	0.524	0	40	ACAB	
C[C@@H]1CNCCN1C(=S)S	31302416	HLYCTXRRGDDBOW-RXMQYKEDSA-N	176.310	0.495	0	40	ACAB	
COc1cc2nc[nH]c(=O)c2cc1N	35383298	LDAFKKJLCAHBBB-UHFFFAOYSA-N	191.190	0.514	0	40	ACAB	in-vitro
N[C@@H]1CCOC[C@H]1OCC1CC1	36306022	RXMZDEUIGVJQHU-RKDXNWHRSA-N	171.240	0.529	0	40	ACAB	
O=C1C[C@@H]2CCO[C@@H]2O1	36466089	IADWRRHAUNBWTI-UJURSFKZSA-N	128.127	0.296	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1CCCNCC1	38855415	AFOQFPZDCLCIBL-MRVPVSSYSA-N	171.240	0.939	0	40	ACAB	
NC[C@@H]1CCCC1=O	44249583	AFLIGFFKSOPBNA-YFKPBYRVSA-N	113.160	0.314	0	40	ACAB	in-vitro
CC[C@H](CO)NCC1CCOCC1	52172067	YDBCWNHJJGOSPS-SNVBAGLBSA-N	187.283	0.774	0	40	ACAB	
O=c1[nH]nc(-c2cccs2)[nH]1	64875265	VTHXBPWVPGMUKQ-UHFFFAOYSA-N	167.193	0.827	0	40	ACAB	
CCS(=O)(=O)NCC(C)(C)C	70228215	YISLSRRTIYAINU-UHFFFAOYSA-N	179.285	0.972	0	40	ACAB	
COC(=O)[C@H]1C[C@H](N)C1(C)C	74937939	VUSQBNNLIDLIBW-RITPCOANSA-N	157.213	0.533	0	40	ACAB	
O=c1cc(O)c(Br)c[nH]1	75251062	RILZSVFBALMCGA-UHFFFAOYSA-N	189.996	0.843	0	40	ACAB	
CCOC(=O)C1=C(N)SCC1	79006608	YKKFCDFHPOPQRR-UHFFFAOYSA-N	173.237	0.857	0	40	ACAB	
CN(CCN)CC(=O)c1cccs1	79436046	UODMKHHOOYDZAJ-UHFFFAOYSA-N	198.291	0.821	0	40	ACAB	
C[C@H](CN)CCC(=O)O	82836728	PSNUVGIVZCOHME-YFKPBYRVSA-N	131.175	0.446	0	40	ACAB	in-vitro
CN[C@@H](CC(=O)O)C(F)(F)F	84332016	QHBFKMXVSQCEKS-VKHMYHEASA-N	171.118	0.611	0	40	ACAB	
CC/C=C(\CC(=O)O)C(=O)O	84427249	VRBUPQGTJAXZAE-HWKANZROSA-N	158.153	0.882	0	40	ACAB	
C1C[C@@H]2CN[C@H]1CO2	95743227	JNYWVERKQKRXSL-PHDIDXHHSA-N	113.160	0.137	0	40	ACAB	
NN1CNc2ccccc2C1=O	98063980	PUTFUPSGDKKIFG-UHFFFAOYSA-N	163.180	0.386	0	40	ACAB	
Cn1c(CN)[n+](C)c2ccccc21	98209803	YVNSHMMSYSQJPE-UHFFFAOYSA-N	176.243	0.462	0	40	ACAB	
CC1=NN(C)C(=O)[C@H]1C	100068811	CACWZFVIOGIBFP-BYPYZUCNSA-N	126.159	0.470	0	40	ACAB	
CCN1C[C@@H]2C[C@H](CN[C@H]2C)C1	103710904	NPNBXJNYUMJHCF-AEJSXWLSSA-N	168.284	0.936	0	40	ACAB	
CC(C)CNc1cnn(CCO)c1	133541283	ZBNPMOGYQDBQDY-UHFFFAOYSA-N	183.255	0.943	0	40	ACAB	
CC(C)c1c(N)n[nH]c1N	167919283	BJXUZGXTSPZPGA-UHFFFAOYSA-N	140.190	0.698	0	40	ACAB	
Cc1ncccc1[C@@H]1CNC(=O)C1	217518964	RBDJUTADHPDOMQ-QMMMGPOBSA-N	176.219	0.994	0	40	ACAB	
CN1CC[C@@H](CC(=O)O)CCC1=O	217777895	DUGUJXFVRWDWNJ-ZETCQYMHSA-N	185.223	0.720	0	40	ACAB	
Cc1ncc(CCC(N)=O)s1	225748162	CDAPKXPBUGRUNS-UHFFFAOYSA-N	170.237	0.869	0	40	ACAB	
COC(=O)[C@H]1CCNC2(CC2)C1	258465377	HRRINSZEBGFYHE-ZETCQYMHSA-N	169.224	0.692	0	40	ACAB	
Cn1ncc2c1CC[C@H](C(N)=S)C2	575422781	CIYYSZBXFXKBTI-LURJTMIESA-N	195.291	0.811	0	40	ACAB	
Cc1oncc1C(=O)N[C@H]1CC[C@H]1O	585297395	CKKOFFBUJMASEZ-JGVFFNPUSA-N	196.206	0.236	0	40	ACAB	
O=C1NCC[C@@H]1Oc1nccs1	585651752	PVPONJOGEXWUNX-YFKPBYRVSA-N	184.220	0.410	0	40	ACAB	
CCC(C)(C(=O)O)C(=O)O	1587896	OGAFKQWRXQJXJD-UHFFFAOYSA-N	146.142	0.572	0	40	ACAB	
CCCCN(C)CCO	1671857	YSNMZQFDMNKNFQ-UHFFFAOYSA-N	131.219	0.711	0	40	ACAB	in-vitro
O=C(CCN1CC1)OC[C@@H]1CCCO1	4775908	LFARVGIKMXPJNZ-VIFPVBQESA-N	199.250	0.414	0	40	ACAB	
CC(C)NC(=O)c1c[nH]nc1N	14608624	WVLRJCSZPLIHMA-UHFFFAOYSA-N	168.200	0.130	0	40	ACAB	in-vitro
O=C(O)C[C@@H]1COC(=O)C1	14724379	OLUFKMOMLQRPFO-BYPYZUCNSA-N	144.126	0.024	0	40	ACAB	in-vitro
COC(=O)c1ccc(CN)s1	16942536	KEAKUFQPSKQXOG-UHFFFAOYSA-N	171.221	0.993	0	40	ACAB	
CCC(=O)Oc1ccc[nH]c1=O	17062605	UDKIWOLJDMSVCN-UHFFFAOYSA-N	167.164	0.690	0	40	ACAB	
CN(C)C(=O)[C@@]1(C)CCCN1	19686126	VJKOMMCXPDPPMS-MRVPVSSYSA-N	156.229	0.217	0	40	ACAB	
CC(C)(C)c1nnn[nH]1	20074831	ZEKBKTMMBLWNGK-UHFFFAOYSA-N	126.163	0.497	0	40	ACAB	in-vitro
C[C@H](N)[C@H](O)c1ccccn1	20216729	AFLMCYTVJYGOEG-XPUUQOCRSA-N	152.197	0.462	0	40	ACAB	
CC(C)NC(=O)[C@@H](C)NC1CC1	20304545	DMYZDHSBCURYNN-SSDOTTSWSA-N	170.256	0.652	0	40	ACAB	
C[C@H]1SC[C@@H](C(=O)O)N1N=O	31372720	IENHCEGSGRQUTP-DMTCNVIQSA-N	176.197	0.516	0	40	ACAB	in-vitro
Cc1nc2scnn2c1C=O	31974495	PPOJPPLOBKKNHJ-UHFFFAOYSA-N	167.193	0.912	0	40	ACAB	
COc1c(C(=O)O)cnn1C	34274867	KSQUPSFMOIOYDF-UHFFFAOYSA-N	156.141	0.127	0	40	ACAB	in-vitro
CCOC(=O)c1cccnn1	34300759	LLLVOBWNRQYTKR-UHFFFAOYSA-N	152.153	0.653	0	40	ACAB	
CCOCCNC[C@H]1CCCO1	35098192	TVGTUMOAHFBJRS-SECBINFHSA-N	173.256	0.792	0	40	ACAB	
C[C@H](CO)NCc1cccnc1	35603608	PJEZDDRBZIDPCZ-MRVPVSSYSA-N	166.224	0.552	0	40	ACAB	
O=CC12CC(C(=O)O)(C1)C2	39060643	GGENYTTTZYHGSU-UHFFFAOYSA-N	140.138	0.440	0	40	ACAB	
NC(=O)[C@@H](NCC1CC1)C1CC1	41047441	FRRJUQVZHDHGPJ-QMMMGPOBSA-N	168.240	0.250	0	40	ACAB	in-vitro
O=C1NCCc2cccc(O)c21	42689741	GXVQMSXDTPRITK-UHFFFAOYSA-N	163.176	0.678	0	40	ACAB	in-vitro
c1cncc(CN[C@H]2CCCNC2)c1	43324838	JPQNGSMDQKEWBS-NSHDSACASA-N	191.278	0.923	0	40	ACAB	
CC(C)CNC(=O)CCn1cncn1	48332026	ZPJDFSUMVJFFAB-UHFFFAOYSA-N	196.254	0.440	0	40	ACAB	
COCC(=O)NCc1cc(C)on1	48985302	YETVJFIGFZCAJT-UHFFFAOYSA-N	184.195	0.246	0	40	ACAB	
CCOC(=O)c1cnn2c1COCC2	49582152	FSSCFGIGUSWAEI-UHFFFAOYSA-N	196.206	0.590	0	40	ACAB	
COC(=O)CCC(C)(C)N	50197385	ACAWIJLJSWFILZ-UHFFFAOYSA-N	145.202	0.677	0	40	ACAB	in-vitro
CSCC(=O)Nc1nncs1	58434782	QWXCMYLMUOGTFF-UHFFFAOYSA-N	189.265	0.840	0	40	ACAB	
CCOC(=O)[C@H](N)C(C)(C)N(C)C	72210587	AYDYMGJLSZAWPG-ZETCQYMHSA-N	188.271	0.217	0	40	ACAB	
Cc1cc(OCC(=O)O)n(C)n1	72226190	CEDJTAASMKXURR-UHFFFAOYSA-N	170.168	0.192	0	40	ACAB	
O[C@@H]1CC[C@H](F)C1	76570104	PYHNSBDAZSAIRU-CRCLSJGQSA-N	104.124	0.869	0	40	ACAB	
COC(=O)c1cc(C=O)no1	82406846	KRGQNAQIZPRAJC-UHFFFAOYSA-N	155.109	0.274	0	40	ACAB	
NC[C@H](O)CC1CC1	82411728	WDIBTYAMLORTRA-ZCFIWIBFSA-N	115.176	0.106	0	40	ACAB	
NCc1nc2ccccn2n1	82749124	WDZWUBFUAJAJSK-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
O=C(O)c1ccc2c(n1)CNC2	82850850	CVCOGWQITAHGJL-UHFFFAOYSA-N	164.164	0.383	0	40	ACAB	
C=CC(=O)NC[C@H]1CCCC[C@@H]1O	84869828	PGBPRXWFZLSJGD-BDAKNGLRSA-N	183.251	0.840	0	40	ACAB	
N[C@H]1CCCN(C(=O)N2CCCC2)C1	85961279	AJBYMVBLVMTYAE-VIFPVBQESA-N	197.282	0.625	0	40	ACAB	in-vitro
OC1CCN(CCCF)CC1	88026786	KXPZBONHFKEEHF-UHFFFAOYSA-N	161.220	0.803	0	40	ACAB	
CN1CCOC[C@@]2(CCCNC2)C1	96229335	BVCPRJPZIZXPLM-SNVBAGLBSA-N	184.283	0.318	0	40	ACAB	
Cn1c(CO)nnc1C(F)(F)F	96515881	NLLQZIXVDLYGBR-UHFFFAOYSA-N	181.117	0.326	0	40	ACAB	
C1C[C@H]2CNO[C@H]2C1	96526788	OZYYDDJMGFFTGA-WDSKDSINSA-N	113.160	0.690	0	40	ACAB	
COCCN[C@H]1CCO[C@H]1C	98096620	TYEVHLJAVSOONI-YUMQZZPRSA-N	159.229	0.400	0	40	ACAB	in-vitro
COC(=O)c1ccc2c(n1)NCC2	108365786	LCIPSEXSXUDVQV-UHFFFAOYSA-N	178.191	0.836	0	40	ACAB	
CN1CCN[C@@H]2CCC[C@H]21	146467673	JRAKMXXJYQPVKX-HTQZYQBOSA-N	140.230	0.443	0	40	ACAB	
NCc1ccc2c(n1)CCO2	214891615	XEWYSEPXQZJGMA-UHFFFAOYSA-N	150.181	0.475	0	40	ACAB	
CCC[C@@H]1C[C@H](O)CN1CCOC	217877810	YYTNJXJNOYIXMO-ZJUUUORDSA-N	187.283	0.868	0	40	ACAB	
CCN[C@H]1CC[C@H](C(=O)O)C1	217903284	IHNBQQTXVXVIGW-BQBZGAKWSA-N	157.213	0.849	0	40	ACAB	
N[C@H](C1COC1)C(F)(F)F	585163673	JQQGBEHVICWZRS-SCSAIBSYSA-N	155.119	0.522	0	40	ACAB	
CN(C(=O)C1CC1)[C@H]1CC[C@H]1O	585298473	VTXFZMYAQYADRE-JGVFFNPUSA-N	169.224	0.378	0	40	ACAB	
O=C(NC1CC1)C1CC1	390968	HCCHMKIFYLZSOQ-UHFFFAOYSA-N	125.171	0.675	0	40	ACAB	
O=Cc1cccc(C(=O)O)c1O	507925	YOEUNKPREOJHBW-UHFFFAOYSA-N	166.132	0.903	0	40	ACAB	in-vitro
N[C@@]1(C(=O)O)CCc2ccccc21	1665170	HTTPGMNPPMMMOP-JTQLQIEISA-N	177.203	0.871	0	40	ACAB	biogenic,in-vitro
NNc1ccnc2[nH]ncc12	4771838	RSYXRFWGQHXTOS-UHFFFAOYSA-N	149.157	0.244	0	40	ACAB	
Cc1ncc(C(N)=S)c(N)n1	5579929	HYRSYLSTXKOYMA-UHFFFAOYSA-N	168.225	0.001	0	40	ACAB	in-vitro
COC/C=C\COC	5808185	RXNMLQHZBCJMBA-ARJAWSKDSA-N	116.160	0.835	0	40	ACAB	
NC(=O)CSc1ncccn1	8334534	YHDGSAOXXHFKSQ-UHFFFAOYSA-N	169.209	0.054	0	40	ACAB	
N=C(N)Nc1ccc2c(c1)OCCO2	20857763	SOBSYGGSAKHFRZ-UHFFFAOYSA-N	193.206	0.763	0	40	ACAB	
C[C@@H]1N[C@@H](C)[C@@H](C)N[C@@H]1C	22577578	ICGDKKACLISIAM-KVFPUHGPSA-N	142.246	0.733	0	40	ACAB	
CN1CCN[C@@H](C2CC2)C1	23319645	IENLASXQGBKAGD-MRVPVSSYSA-N	140.230	0.300	0	40	ACAB	
COc1ncnc2[nH]c(C=O)nc12	26439125	ZDJHFZPPTDMGAR-UHFFFAOYSA-N	178.151	0.174	0	40	ACAB	
CN(C)CCOC(=S)S	31923268	TUPIVDPSAJVWKD-UHFFFAOYSA-N	165.283	0.779	0	40	ACAB	
COCc1nc(CC(=O)O)cs1	36155935	URSIKUCWMDRHPN-UHFFFAOYSA-N	187.220	0.917	0	40	ACAB	in-vitro
NCCCc1nnc2n1CCC2	36896127	RRODDPQOPUTLDI-UHFFFAOYSA-N	166.228	0.116	0	40	ACAB	
OCC1C[C@@H]2CC[C@H](C1)N2	38343325	LONCBIYESAZYOB-IEESLHIDSA-N	141.214	0.509	0	40	ACAB	
COC1COC1	39073973	WCPLWTYNTSHPIU-UHFFFAOYSA-N	88.106	0.032	0	40	ACAB	
COC(=O)c1[nH]nc(C)c1C	39134095	JUXFSTMNPMSURH-UHFFFAOYSA-N	154.169	0.813	0	40	ACAB	
CCc1cc(=O)[nH]c(NC)n1	40887677	ZPMSKSOHQRBMBI-UHFFFAOYSA-N	153.185	0.374	0	40	ACAB	
c1cnn([C@@H]2CCCNC2)c1	42290493	OVEZWSXZQCHUEP-MRVPVSSYSA-N	151.213	0.808	0	40	ACAB	in-vitro
NCCCC(=O)NC1CCC1	52211001	GJTHWEQUWYNATH-UHFFFAOYSA-N	156.229	0.394	0	40	ACAB	
CCN[C@@H](C)CS(C)(=O)=O	52789035	QHBFJJFWKWVELK-LURJTMIESA-N	165.258	0.029	0	40	ACAB	in-vitro
CC(C)c1nc(CC(=O)O)n(C)n1	54698060	IKOPYKJXRKDTJV-UHFFFAOYSA-N	183.211	0.566	0	40	ACAB	
Cn1cc([C@@H]2C[C@@H]2CO)cn1	62720237	URIYOLNFVQZPCW-HTRCEHHLSA-N	152.197	0.516	0	40	ACAB	
CCn1cnc(N)c1	72193503	DPRMXZQCCDEZAL-UHFFFAOYSA-N	111.148	0.485	0	40	ACAB	
OCCCc1nc2ncccn2n1	75767031	CTSKBQFIHHTYQI-UHFFFAOYSA-N	178.195	0.049	0	40	ACAB	in-vitro
Cn1cc(C(=O)C[C@H]2CCCN2)cn1	82164112	HZGFZSALGDOUPI-SECBINFHSA-N	193.250	0.745	0	40	ACAB	in-vitro
CC(C)C[C@]1(C(=O)O)CCNC1=O	83276286	JIXYLAKQFLQMFA-SECBINFHSA-N	185.223	0.623	0	40	ACAB	
O=S1(=O)CCC[C@]2(CCCN2)C1	83277385	LRFPUMKEYGKTSR-MRVPVSSYSA-N	189.280	0.317	0	40	ACAB	
O=C(O)[C@@H]1NC[C@H]2CCCC[C@H]21	90677601	WSMBEQKQQASPPL-BWZBUEFSSA-N	169.224	0.849	0	40	ACAB	
C[C@H]([C@@H](O)C1CC1)S(C)(=O)=O	96519371	LDZFVEVFPCSESG-IYSWYEEDSA-N	178.253	0.190	0	40	ACAB	
COC(=O)c1c(F)ccc(N)c1N	97447182	KFTFTXAANFTSOF-UHFFFAOYSA-N	184.170	0.777	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)N1CC2(C[C@H]2N)C1	107188860	UNUOLJNMRCIQCY-SSDOTTSWSA-N	198.266	0.955	0	40	ACAB	
COC(=O)C[C@@H]1CCC(=O)N(C)CC1	217778161	ZPVKORFOEQWHTQ-MRVPVSSYSA-N	199.250	0.808	0	40	ACAB	
C[C@@H]1C[C@@H]2CNC[C@H]2N1C	238854042	MIIAFOPRAQVZDS-BWZBUEFSSA-N	140.230	0.298	0	40	ACAB	
Cn1cc(N)c(OC(F)F)n1	585164285	NQCFOMROVSUKSY-UHFFFAOYSA-N	163.127	0.604	0	40	ACAB	
CC(=O)N/C(=C/c1ccco1)C(=O)O	544473	LIVOBOQBRTUTLV-VMPITWQZSA-N	195.174	0.841	0	40	ACAB	
O[C@@H](Nc1ncccn1)C(F)(F)F	1558269	ZLZIEKXOWNWDAM-SCSAIBSYSA-N	193.128	0.769	0	40	ACAB	
Cc1nc2[nH]c(=S)[nH]c(=O)c2[nH]1	1595900	ICGMMQGRQXARHG-UHFFFAOYSA-N	182.208	0.617	0	40	ACAB	
CCOCCOCCC(=O)OC	1688315	RJQNUXAWTOXYCY-UHFFFAOYSA-N	176.212	0.603	0	40	ACAB	
Cc1c[n+]2ccccc2c[n+]1[O-]	1760915	VEZUYWXBFITRAD-UHFFFAOYSA-N	161.184	0.367	0	40	ACAB	
Cn1c(CO)[n+](C)c2ccccc21	5659883	GBULGTRXKLKOEE-UHFFFAOYSA-N	177.227	0.495	0	40	ACAB	
CCC[C@@H](C)NS(C)(=O)=O	5793882	XZWXEYMNTULFCT-ZCFIWIBFSA-N	165.258	0.724	0	40	ACAB	
NS(=O)(=O)C1CCCC1	6760933	OPASRWWZEIMSOZ-UHFFFAOYSA-N	149.215	0.218	0	40	ACAB	in-vitro
CCNC(=S)NCCOC	13818717	BAUUHTMZUUQZDX-UHFFFAOYSA-N	162.258	0.117	0	40	ACAB	
N[C@@H](C1CC1)[C@@H]1COCCO1	17764785	CMGDXLIPLTXFAJ-YUMQZZPRSA-N	157.213	0.139	0	40	ACAB	
CNCCc1ncccn1	20441632	NZBFSHUVXZDYNK-UHFFFAOYSA-N	137.186	0.239	0	40	ACAB	
O=C(O)[C@@H](O)Cc1cccs1	32006647	FZHYPTLICUTGMO-LURJTMIESA-N	172.205	0.736	0	40	ACAB	
C[C@H](NC(N)=O)C(=O)NC1CCCC1	33028069	MVNIRTTXWFDONB-LURJTMIESA-N	199.254	0.102	0	40	ACAB	
CC(C)NC(=O)N[C@H]1CCNC1	36288005	UBASIRUCHLTMBN-ZETCQYMHSA-N	171.244	0.056	0	40	ACAB	in-vitro
Nc1cc2c(cc1N)OCC(=O)N2	36924222	VNKUIKNSFVLUJF-UHFFFAOYSA-N	179.179	0.182	0	40	ACAB	in-vitro
CCC(CC)[C@@H](N)CO	41049970	MECYGYIMGAWTEK-ZETCQYMHSA-N	131.219	0.742	0	40	ACAB	
O=C1C[C@H](c2ccc(F)cc2)C(=O)N1	41206124	TXFBLEPUUKYKDS-MRVPVSSYSA-N	193.177	0.956	0	40	ACAB	
CNC1CCS(=O)CC1	42335423	AMYXHUJOKNHQNT-UHFFFAOYSA-N	147.243	0.117	0	40	ACAB	in-vitro
OCCOCC1CC1	44231746	CRYSXEGANJJZKJ-UHFFFAOYSA-N	116.160	0.405	0	40	ACAB	
CN1CCc2nc(=S)[nH]c(O)c2C1	49474142	WVDLXSUPURAILH-UHFFFAOYSA-N	197.263	0.833	0	40	ACAB	
c1cnc(OCC2CCNCC2)nc1	51869863	XSHRWOKBLNVINF-UHFFFAOYSA-N	193.250	0.855	0	40	ACAB	
O[C@H](C[C@@H]1COCCN1)c1ccco1	78210697	RSRQLBAKFRYJDI-RKDXNWHRSA-N	197.234	0.692	0	40	ACAB	
CN(C)C[C@H]1CCCN(CCO)C1	79418459	OPUYKWNLRKXXEF-SNVBAGLBSA-N	186.299	0.252	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O	100002776	NIDNOXCRFUCAKQ-GBNDHIKLSA-N	182.175	0.594	0	40	ACAB	
CS(=O)(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2	100229662	VOJDCHSWESIWMR-BWZBUEFSSA-N	189.280	0.724	0	40	ACAB	
Cc1n[nH]c(=O)n1CC(C)C	144131884	XTUQQSDPXSSAEF-UHFFFAOYSA-N	155.201	0.536	0	40	ACAB	
O[C@H]1CNC[C@@H](C(F)(F)F)C1	169023027	ZNWMHVACINVUCM-CRCLSJGQSA-N	169.146	0.519	0	40	ACAB	
CNC(=O)[C@@H]1CCC(=O)N1C(C)C	197900504	BGFRBUFUWNHOFB-ZETCQYMHSA-N	184.239	0.132	0	40	ACAB	
N[C@@H]1COC[C@@H]1Nc1ccc(F)cc1	218677311	UYENJVOJVPZJNT-ZJUUUORDSA-N	196.225	0.964	0	40	ACAB	
CC1=C[C@@H]2NC(C(=O)O)=C[C@@H]2O1	228960830	GDOYPTVVDMQIOD-FSPLSTOPSA-N	167.164	0.229	0	40	ACAB	
OCc1ncc2cc[nH]c2n1	238703251	PWYSHCPPDKGXIJ-UHFFFAOYSA-N	149.153	0.450	0	40	ACAB	
CCOC(=O)[C@H](C)NC1CSC1	308001524	ZTUNAEJOJISILS-LURJTMIESA-N	189.280	0.643	0	40	ACAB	
Cn1ncnc1COC1CCOCC1	1848823450	UZBWWFGDOQHCEK-UHFFFAOYSA-N	197.238	0.511	0	40	ACAB	
O=C1C[C@@H]2C=CC[C@H]2O1	391834	RYBPGUMSFWGGLP-NTSWFWBYSA-N	124.139	0.878	0	40	ACAB	
C[C@@H]1C[C@H](C(=O)O)CCO1	487530	YKGYMBGOLZPBOL-PHDIDXHHSA-N	144.170	0.886	0	40	ACAB	biogenic,in-vitro
CNc1ccn([C@H]2CCCO2)c(=O)n1	1697912	FOUNLCJURJAXNI-MRVPVSSYSA-N	195.222	0.594	0	40	ACAB	
CC[C@H](CN)CCO	2048739	XRMZDFLZTLVQKQ-LURJTMIESA-N	117.192	0.354	0	40	ACAB	in-vitro
COC(=O)N1CCOCC1	2566732	CDRSBPYJKRZQAY-UHFFFAOYSA-N	145.158	0.085	0	40	ACAB	
COc1cc(C=O)ccc1OCCO	2767842	VGXGYHPTBPXION-UHFFFAOYSA-N	196.202	0.879	0	40	ACAB	
NCCC1=CSC2=NCCN12	3883059	YXZGZKUMMPLOIW-UHFFFAOYSA-N	169.253	0.595	0	40	ACAB	
COC(=O)O[C@@H]1C=CS(=O)(=O)C1	4304362	JXBCIQRJQHVCKM-RXMQYKEDSA-N	192.192	0.080	0	40	ACAB	
O=C(O)CCCCC(=O)OCCO	4979001	YXCHMHANQUUDOV-UHFFFAOYSA-N	190.195	0.167	0	40	ACAB	in-vitro
CC1=CC(=O)Nc2cncnc2N1	5497534	FAIQLOANDWESRB-UHFFFAOYSA-N	176.179	0.744	0	40	ACAB	
CC1CCN(C(=O)[C@H](C)N)CC1	11957344	HWWVYDNMIAEGFM-QMMMGPOBSA-N	170.256	0.592	0	40	ACAB	
CC1=N[C@H](C(=O)O)CS1	14983301	AYLFNWRGEZKWFP-BYPYZUCNSA-N	145.183	0.605	0	40	ACAB	in-vitro
O=c1[nH]cncc1CCC1OCCO1	17040232	PVBIGHXSWZYPNV-UHFFFAOYSA-N	196.206	0.075	0	40	ACAB	
CCN(CC)C(=O)[C@@H](C)N	19509725	NLPULXIOEMWFQS-ZCFIWIBFSA-N	144.218	0.202	0	40	ACAB	in-vitro
O=C(c1ccco1)N1CCC[C@H]1CO	19781100	JHXYQFZDRRZQHX-QMMMGPOBSA-N	195.218	0.877	0	40	ACAB	
CNCc1nc(N)c2ccccc2n1	20283310	XPBUWURAZBHZDZ-UHFFFAOYSA-N	188.234	0.931	0	40	ACAB	in-vitro
Cc1ccnc(C(=O)O)c1C(=O)O	32240336	LKXREDOIMHQPQO-UHFFFAOYSA-N	181.147	0.786	0	40	ACAB	
COc1ccc([C@@H](N)CN)cc1OC	35677123	DFMKPNCVQPNVSQ-QMMMGPOBSA-N	196.250	0.662	0	40	ACAB	
C[C@@H]1CCc2nnc(NN)cc2C1	39249971	OGDADSDOQBKGPF-ZCFIWIBFSA-N	178.239	0.887	0	40	ACAB	
CCCN[C@@H](COC)C(=O)OCC	45507058	OCHUJOSLOAGGTL-QMMMGPOBSA-N	189.255	0.564	0	40	ACAB	
Cc1cc(N)cnc1S(C)(=O)=O	52813842	MYUZBNPZSXGFBI-UHFFFAOYSA-N	186.236	0.376	0	40	ACAB	
COC/C(C)=C/C(=O)O	53172981	XMWPDIJGUVKUMU-HWKANZROSA-N	130.143	0.664	0	40	ACAB	
C[C@H]1C[C@@H]1CN1CCCNCC1	72209958	UFTQHKQJHVWNQM-VHSXEESVSA-N	168.284	0.938	0	40	ACAB	
COC1=C[C@H](O)CSC1	72220187	HNMQSWYIKUNRJE-YFKPBYRVSA-N	146.211	0.624	0	40	ACAB	
CCC[C@]1(N)CCOC1	83186766	LDRYAYIINGGLPP-ZETCQYMHSA-N	129.203	0.904	0	40	ACAB	in-vitro
CCN1C(=O)[C@H](N)[C@@H]1c1ccccc1	96525956	YNFWUKQBXULJOO-ZJUUUORDSA-N	190.246	0.917	0	40	ACAB	
OCc1n[nH]c(=S)n1CC1CC1	96530435	YPUFTURFDBCLFB-UHFFFAOYSA-N	185.252	0.843	0	40	ACAB	
CO[C@H]1C[C@H](CN)C1	103538814	CJUZEDMZPGYKFB-OLQVQODUSA-N	115.176	0.370	0	40	ACAB	
O=C1C[C@H]2[C@H]3[C@H]4C(=O)C[C@H]5[C@@H]([C@@H]14)[C@H]2[C@@H]53	104291636	KNGUUABQLYGHKC-FKKPKWPNSA-N	188.226	0.902	0	40	ACAB	
C1CC1N1C[C@H]2C[C@@H]1CN2	104710595	GCEGIYRHAFVCGW-HTRCEHHLSA-N	138.214	0.195	0	40	ACAB	
CC(C)(C(=O)O)[C@H]1CN2CCN1CC2	115118877	QHPJFOSTDOSJQP-MRVPVSSYSA-N	198.266	0.097	0	40	ACAB	
COC(=O)c1cccc(NN)n1	116690337	GPLCHTURHZAAFD-UHFFFAOYSA-N	167.168	0.154	0	40	ACAB	
CCCc1nc([C@H]2COCCN2)no1	129799724	JGFYYPCQWRIZED-SSDOTTSWSA-N	197.238	0.683	0	40	ACAB	
C[C@H]1OCC[C@@]12CCN2	133362697	FYULGUHJGHTGEC-RQJHMYQMSA-N	127.187	0.527	0	40	ACAB	
COC(=O)c1ccc(CCCO)nc1	199824048	PWQPZOUNCNHLEN-UHFFFAOYSA-N	195.218	0.793	0	40	ACAB	
NC[C@H]1CC[C@H](CN)S1	212970881	QKEMZFXFMJFOCB-PHDIDXHHSA-N	146.259	0.168	0	40	ACAB	
Cc1nccnc1N[C@H]1COC[C@H]1F	585297347	BDOYGENIGXTDPJ-SFYZADRCSA-N	197.213	0.934	0	40	ACAB	
CCN1CC(=O)NC[C@@H]1C(C)(C)C	933825619	FZNSRZNONJVHNB-MRVPVSSYSA-N	184.283	0.853	0	40	ACAB	
CC(=O)OCC(=O)NC1CCCCC1	115932	BVSBKVLAMWLLNP-UHFFFAOYSA-N	199.250	0.998	0	40	ACAB	
CC[C@@H](CO)NC(=O)c1ccncc1	1470204	OEGABZGNRSXQBU-VIFPVBQESA-N	194.234	0.582	0	40	ACAB	
CNc1cc(=S)[nH]c(N)n1	1670210	QTZYADJQZKBXIX-UHFFFAOYSA-N	156.214	0.763	0	40	ACAB	
N[C@H]1CCC[C@H]1CC(=O)O	4202471	IMDAVSSIQLXONL-WDSKDSINSA-N	143.186	0.589	0	40	ACAB	
CC[C@@H]1CNC[C@]1(C)C(=O)O	4204082	BLZJBHSEVGRBAJ-SVRRBLITSA-N	157.213	0.707	0	40	ACAB	
C[C@H](O)[C@@H]1CCC[C@@H]1O	5031335	QOYBYXKCKQUFQO-ACZMJKKPSA-N	130.187	0.528	0	40	ACAB	
CC(=O)OC[C@@H]1CCCN1C(C)=O	5046605	BMKZGNGSUYJXAN-VIFPVBQESA-N	185.223	0.560	0	40	ACAB	
Cc1ccc(OC[C@@H](O)CO)cc1	5781531	HEILYJUNOUXHJQ-VIFPVBQESA-N	182.219	0.727	0	40	ACAB	
COC(=O)/C=C1/NC(=O)[C@@H](C)S1	5852826	YNVIDKZEFPJJBN-YZRPVEKSSA-N	187.220	0.252	0	40	ACAB	
Cc1nc(C(=O)O)[nH]c1C	20272724	GXHDGDMHQVCBDE-UHFFFAOYSA-N	140.142	0.725	0	40	ACAB	
C[C@H](NCCO)c1ccccn1	20597080	MFOSOMGHCOWFFB-QMMMGPOBSA-N	166.224	0.725	0	40	ACAB	
FC(F)(F)CN1CCCNCC1	22920617	BIHMTOQLCAYODT-UHFFFAOYSA-N	182.189	0.844	0	40	ACAB	
Nc1nc2c(s1)CC[C@@H]2C(=O)O	26423630	KFYXOFMSRBYDBP-VKHMYHEASA-N	184.220	0.840	0	40	ACAB	
CCOC(=O)COC(C)C	26515405	JECQALZMHMNOLO-UHFFFAOYSA-N	146.186	0.975	0	40	ACAB	in-vitro
Cn1nc(C(C)(C)C)c(N)c1N	34380720	NYEINRQDXMWWDE-UHFFFAOYSA-N	168.244	0.882	0	40	ACAB	
C[C@](N)(CN)C1CC1	35676909	JXECWUINHWCLRW-LURJTMIESA-N	114.192	0.073	0	40	ACAB	in-vitro
COC(=O)C[C@H](C)NCCN(C)C	35748607	CNZRAHNVMOZVFC-QMMMGPOBSA-N	188.271	0.089	0	40	ACAB	
C[C@@H](Oc1ccc(O)cc1)C(N)=O	36896665	OKEABHYXUHCZON-ZCFIWIBFSA-N	181.191	0.645	0	40	ACAB	in-vitro
Cc1n[nH]cc1CN[C@@H](C)CO	36901751	RTEGGKHVTAVZQY-LURJTMIESA-N	169.228	0.189	0	40	ACAB	
CC[C@H](C)[C@@H](O)CN	41050388	DPHVQNBKFLZZJA-WDSKDSINSA-N	117.192	0.352	0	40	ACAB	in-vitro
CC(C)[C@@H](O)C(C)(C)CN	44248515	REXDANOMVZHVEG-SSDOTTSWSA-N	145.246	0.988	0	40	ACAB	in-vitro
Cc1nc2c(Cl)nc(N)nc2n1C	45955402	BJHRAPLOCUFZEQ-UHFFFAOYSA-N	197.629	0.907	0	40	ACAB	
C[C@@H]1C[C@H]1c1n[nH]c(N)n1	48630476	GILLLQJMOROSSS-QWWZWVQMSA-N	138.174	0.510	0	40	ACAB	
CCC(CC)[C@H](O)C(=O)OC	50975093	PAGWGTUDCQDVQD-ZETCQYMHSA-N	160.213	0.957	0	40	ACAB	
C/C=C(\F)C(=O)O	67172200	LWCDSJZGNUDNCO-IHWYPQMZSA-N	104.080	0.944	0	40	ACAB	in-vitro
C[C@H](CN)N1CCCCC1=O	70162236	WJADHLCBPWNDAF-SSDOTTSWSA-N	156.229	0.346	0	40	ACAB	in-vitro
O=C(O)c1[nH]nc2ncc(F)cc12	77027023	VIPUBXOFDNKYLH-UHFFFAOYSA-N	181.126	0.795	0	40	ACAB	
CC[C@@](C)(CN)CO	78724437	RYZLYDKGAAOFHY-LURJTMIESA-N	117.192	0.354	0	40	ACAB	in-vitro
Cc1ncncc1CCC(=O)O	82403167	HWGYCGGHROZNDB-UHFFFAOYSA-N	166.180	0.802	0	40	ACAB	
NC[C@H]1CCc2oncc2C1	82407742	RZMDXAPRYHRLBH-LURJTMIESA-N	152.197	0.738	0	40	ACAB	
O=C(O)C1=NN(CC2CC2)C(=O)CC1	82687454	ZMIKRNOWFXRHMR-UHFFFAOYSA-N	196.206	0.459	0	40	ACAB	
CON(C)C(=O)c1ccncc1F	83094160	FKTACUQKSJOXTQ-UHFFFAOYSA-N	184.170	0.854	0	40	ACAB	
CCOC(=O)C[C@@H]1CCOC1	85397166	JOOJRDULDNTXSL-ZETCQYMHSA-N	158.197	0.976	0	40	ACAB	
CO[C@@H](C)c1noc([C@@H](C)N)n1	86573900	MBGLYKNVQICAKL-UHNVWZDZSA-N	171.200	0.797	0	40	ACAB	
COC(C)(C)CC(=O)O	88189688	AGQCQAYKDWYIKI-UHFFFAOYSA-N	132.159	0.886	0	40	ACAB	in-vitro
COc1cnc(N)c(C)c1	95642677	UKMOKTWTEMJKRF-UHFFFAOYSA-N	138.170	0.981	0	40	ACAB	
CC1(C)SC[C@@H]1N	96034578	BHIGXGGBHPDRAL-BYPYZUCNSA-N	117.217	0.839	0	40	ACAB	in-vitro
NNc1nccnc1N1CCCCC1	96530648	GHWQVIQFYJHEEN-UHFFFAOYSA-N	193.254	0.753	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2C[C@H]3[C@H]1[C@@H]3C2=O	100411723	YUOZAHBGIJALKD-XKTQNOIPSA-N	152.149	0.152	0	40	ACAB	
CC1(C)CNC1=O	104081054	DCAKVVTXKWWUGN-UHFFFAOYSA-N	99.133	0.142	0	40	ACAB	
CNC[C@H]1[C@H]2CCO[C@H]21	110748619	ADJGNVSEIUBFEB-DSYKOEDSSA-N	127.187	0.241	0	40	ACAB	
Cn1nc2c(c1O)[C@@H]1CC[C@@H](C2)N1	110754653	RENYOKZQMLUIFX-WDSKDSINSA-N	179.223	0.475	0	40	ACAB	
O=C(O)c1cnc(=O)[nH]c1C(F)F	199760712	MGSVVLOYKLDYKS-UHFFFAOYSA-N	190.105	0.406	0	40	ACAB	
CCOC(=O)[C@@]1(C(N)=O)CC1(C)C	238797583	SOUKCLBGZSUXLA-VIFPVBQESA-N	185.223	0.451	0	40	ACAB	
N[C@H]1CC[C@@H]1F	257815387	BCPCGXVZMKTSKQ-IMJSIDKUSA-N	89.113	0.446	0	40	ACAB	
Cc1cc(CN[C@H]2CC[C@H]2O)no1	585298219	RLYWNQITGYWUBD-DTWKUNHWSA-N	182.223	0.596	0	40	ACAB	
Cc1nn(C)c(=O)n1C[C@@H]1CCCO1	585650601	CEVAEZYEZWSCHD-QMMMGPOBSA-N	197.238	0.069	0	40	ACAB	
CCOC(=O)[C@]1(C)CC[C@H](O)CO1	606302407	KSFWZGOQMPAEJR-CBAPKCEASA-N	188.223	0.480	0	40	ACAB	
Cc1cc(CN[C@H]2C[C@H](O)C2)nn1C	657809375	XCNQGFOWKUGWHA-CZMCAQCFSA-N	195.266	0.341	0	40	ACAB	
COc1ccc2c(n1)OCCO2	1083812530	PCLHXJOZYKIURU-UHFFFAOYSA-N	167.164	0.861	0	40	ACAB	
O=C1NCC2(CC2)C1(F)F	1775995709	FLYGPLAXOCVEMY-UHFFFAOYSA-N	147.124	0.532	0	40	ACAB	
CC1([C@H]2CCOC2=O)OCCO1	163399	NKWSNJKDBPIKDZ-LURJTMIESA-N	172.180	0.313	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1[C@@H]3C2=O	1642128	JSISJOWGBCKCEN-VOQCIKJUSA-N	166.176	0.240	0	40	ACAB	
CCCOC(=O)CC[C@@H](N)C(=O)O	2042168	IPFIRMZJPLFVCD-ZCFIWIBFSA-N	189.211	0.132	0	40	ACAB	
OCC1(CO)CC=CCC1	3861241	YXEBFFWTZWGHEY-UHFFFAOYSA-N	142.198	0.698	0	40	ACAB	
CC(=O)[C@H]1CO[C@H](O)[C@@H]1C	4995652	CLYSZQBIUYRLNX-PIYBLCFFSA-N	144.170	0.176	0	40	ACAB	endogenous,in-man
CC(C)(C)NS(C)(=O)=O	5379660	QREUVFUHSLREHM-UHFFFAOYSA-N	151.231	0.334	0	40	ACAB	
Cc1nn(C(C)C)cc1CNCCO	12398116	FJZVKKGNCASSGI-UHFFFAOYSA-N	197.282	0.854	0	40	ACAB	
Cc1ccnn1C[C@H](C)C(=O)O	13997896	NUSRGUFJUPNVPK-LURJTMIESA-N	168.196	0.912	0	40	ACAB	
CCNCC(=O)N1CCCCCC1	19817294	DBTAPKSDRKUCFW-UHFFFAOYSA-N	184.283	0.999	0	40	ACAB	in-vitro
Cc1csc(CN2CCNCC2)n1	23477996	JZBJFMUAZJMOCI-UHFFFAOYSA-N	197.307	0.857	0	40	ACAB	in-vitro
C[C@H](O)CNC(=O)Cc1ccccc1	32008676	RIALNNQGLVMWHN-VIFPVBQESA-N	193.246	0.726	0	40	ACAB	
COC(=O)[C@H]1CCCC[C@@H]1CO	34234391	KZNXMMWIDJRYAG-SFYZADRCSA-N	172.224	0.958	0	40	ACAB	
CCOC(=O)N(C)CCCC(=O)O	34938177	DDHVBMNBIVTRMI-UHFFFAOYSA-N	189.211	0.940	0	40	ACAB	
OCCCOc1cncc(Cl)n1	34974061	RVFUQQKHBUNKGL-UHFFFAOYSA-N	188.614	0.891	0	40	ACAB	in-vitro
O=C(N[C@@H]1CCNC1)C1CCCC1	36286883	KZCSLHVCNFTTAY-SECBINFHSA-N	182.267	0.655	0	40	ACAB	
CCOC(=O)[C@H]1CC(=O)C[C@@H](C)N1	36456093	OMAAJKNXDPULPV-HTRCEHHLSA-N	185.223	0.259	0	40	ACAB	
Cc1cnc(N)nc1-c1ncnn1C	36719723	KQJLTVOUHFEWKZ-UHFFFAOYSA-N	190.210	0.163	0	40	ACAB	
O=C1Nc2cccnc2C1=O	39051365	FVYFYUSRNVYACL-UHFFFAOYSA-N	148.121	0.216	0	40	ACAB	in-vitro
COc1cc(F)ncn1	39053178	AWTUHMFGXGFDQW-UHFFFAOYSA-N	128.106	0.624	0	40	ACAB	
CC(C)[C@@H](C)NS(C)(=O)=O	70225015	VLHOZPNDLXMSEH-ZCFIWIBFSA-N	165.258	0.580	0	40	ACAB	
O=Cc1cccc2c1OCC(=O)N2	76601785	MYWCPPXIQWAZKO-UHFFFAOYSA-N	177.159	0.830	0	40	ACAB	
NCCn1nnc2c1CCCC2	82632977	QXWLVSWMZXJRTC-UHFFFAOYSA-N	166.228	0.116	0	40	ACAB	
CC(C)(CCCN)C(=O)O	83255480	BCOUQGKXRXWITB-UHFFFAOYSA-N	145.202	0.836	0	40	ACAB	in-vitro
CC(C)CN1C[C@@H]2CNCCN2C1=O	85807327	CBTKXNMMDXHZRI-VIFPVBQESA-N	197.282	0.352	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H]2C[C@@H](O)[C@@H]1C2	118096578	QSRVENCBHBYUQC-WCTZXXKLSA-N	170.208	0.566	0	40	ACAB	
N[C@H]1C[C@H]2CC[C@H]1[C@H]2N	142806093	QRUKTBUQLMMSLJ-JWXFUTCRSA-N	126.203	0.071	0	40	ACAB	
CN(C)CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	250351727	KBDZBIHTRXYYMI-GUBZILKMSA-N	196.294	0.853	0	40	ACAB	
CN1CC[C@H](Oc2ncc(F)cn2)C1	585651436	MNQAIZUNFKLWRX-QMMMGPOBSA-N	197.213	0.699	0	40	ACAB	
NC(=O)c1ccc(F)nc1	1600208	PGBXHSHENWASTH-UHFFFAOYSA-N	140.117	0.320	0	40	ACAB	in-vitro
CSC(=N)NNC(=N)SC	6425100	FMAOSPKGSOCLQK-UHFFFAOYSA-N	178.286	0.676	0	40	ACAB	
NC[C@H](Cc1ccncc1)C(=O)O	11633082	ZPZJQJPAGXPTPY-QMMMGPOBSA-N	180.207	0.284	0	40	ACAB	
O=C1NCCN1c1ccccn1	13281441	QNTITXYHUMSSKB-UHFFFAOYSA-N	163.180	0.611	0	40	ACAB	
CC(C)(C)OC(=O)/C=C/C(=O)O	15975168	BAXKSCVINAKVNE-SNAWJCMRSA-N	172.180	0.969	0	40	ACAB	in-vitro
Nc1cc(N)[n+]2c(n1)SCCC2	16101867	VQNPJFIHCJFOBC-UHFFFAOYSA-O	183.260	0.029	0	40	ACAB	
O[C@H]1C2CCC(CC2)[C@H]1O	16952611	CAAYXBDSDAWZJZ-HYNHDVCUSA-N	142.198	0.528	0	40	ACAB	
CC(C)[C@](C)(N)CCC(N)=O	17547411	RILRZHQZBBWTEQ-MRVPVSSYSA-N	158.245	0.625	0	40	ACAB	
Cn1nccc1[C@@H]1C[C@@H]1N	19116723	DXTZKKDLNJEDLN-RITPCOANSA-N	137.186	0.235	0	40	ACAB	
CCOCCCCN	19394051	GDELFUQKNPLION-UHFFFAOYSA-N	117.192	0.762	0	40	ACAB	in-vitro
CC[C@H](C)NC(=O)CC(C)=O	19412955	CTOICXZEEXECEK-LURJTMIESA-N	157.213	0.880	0	40	ACAB	
CNCCCNCCCOC	19737020	RLNFYTQNARRZGP-UHFFFAOYSA-N	160.261	0.222	0	40	ACAB	
O=C(O)CCC[C@H]1CCCC(=O)N1	27558204	KOMIIPGAUWVSJY-SSDOTTSWSA-N	185.223	0.910	0	40	ACAB	
COCCN1CCC[C@H](N)C1	31993081	DXKXCEYSOXUATJ-QMMMGPOBSA-N	158.245	0.056	0	40	ACAB	in-vitro
CCC(=O)CF	39245019	FHNBVEYDTSGFGE-UHFFFAOYSA-N	90.097	0.935	0	40	ACAB	
c1ncn(CC2CCNCC2)n1	43497799	ZLGCTFLARAWVND-UHFFFAOYSA-N	166.228	0.278	0	40	ACAB	in-vitro
COC(=O)c1ccc(CC(=O)O)nc1	44375476	FBYVZWJPUVJEFU-UHFFFAOYSA-N	195.174	0.495	0	40	ACAB	
COC(=O)Cc1ccc(C=O)n1C	44676274	ZUAHKXYMJUQTDK-UHFFFAOYSA-N	181.191	0.553	0	40	ACAB	
CNC(=O)c1cc(C)ccc1N	53000205	ORLUQBZQYSXPGK-UHFFFAOYSA-N	164.208	0.937	0	40	ACAB	in-vitro
CC1CCN([C@H]2CNC[C@H]2O)CC1	82524039	XMWNNWUOGTYCSF-VHSXEESVSA-N	184.283	0.051	0	40	ACAB	
CC(C)NC(=O)c1nn(C)cc1N	83744707	BSRPKRGJDMAIBA-UHFFFAOYSA-N	182.227	0.141	0	40	ACAB	
NCC1C[C@@H]2CC[C@H](C1)C2=O	85385949	SMYUJEYZSANDBB-IEESLHIDSA-N	153.225	0.950	0	40	ACAB	
C[C@H]1C[C@@H](N)CO1	88189614	HLAUKISKFSLYFI-CRCLSJGQSA-N	101.149	0.123	0	40	ACAB	
COC(=O)c1cc(N)c(N)c(F)c1N	90513248	RADQVYGLIBGGAP-UHFFFAOYSA-N	199.185	0.359	0	40	ACAB	
OC[C@@H]1COc2cccnc2O1	90697499	RHHZZOVOFZSEJI-ZCFIWIBFSA-N	167.164	0.214	0	40	ACAB	in-vitro
C[C@H]([C@@H](O)C(C)(C)C)S(C)(=O)=O	96519367	JFNDRZCMTXDWNK-RNFRBKRXSA-N	194.296	0.827	0	40	ACAB	
CCOC(=O)[C@H](C)n1ccccc1=O	113544003	ZFNYKFPTYJBSLZ-QMMMGPOBSA-N	195.218	0.972	0	40	ACAB	
Nc1nc2n(n1)CCCCS2	137641337	SCUCYKCVRGQOIL-UHFFFAOYSA-N	170.241	0.746	0	40	ACAB	
C[C@@H]1[C@@H]2CNC[C@@H](C2)CN1C	216534167	ZOZTXSUKLSCEGM-HLTSFMKQSA-N	154.257	0.546	0	40	ACAB	
NC(=O)[C@@H]1CCCN[C@H]1C(F)(F)F	252487299	HTXWAGXPKJLORS-RFZPGFLSSA-N	196.172	0.402	0	40	ACAB	
Nc1ccc(C2CCNCC2)nn1	259333206	DJHIRNDSJKKHMZ-UHFFFAOYSA-N	178.239	0.526	0	40	ACAB	
NC(=O)/C=C/c1ccco1	334831	XSVYCXHKWNFZLL-ONEGZZNKSA-N	137.138	0.778	0	40	ACAB	
COc1cc(CCN)cc2c1OCO2	393470	ORXQUAPZHKCCAX-UHFFFAOYSA-N	195.218	0.925	0	40	ACAB	
CN(C)C(=O)c1ccncc1	1664052	WYQRNAHSMSMAMV-UHFFFAOYSA-N	150.181	0.783	0	40	ACAB	
CC(C)OC(=O)C(=O)OC(C)C	1680432	ITHNIFCFNUZYLQ-UHFFFAOYSA-N	174.196	0.890	0	40	ACAB	
CO[C@@H](CNCCO)c1ccccc1	1702166	JWPBMLDZJXAXIL-NSHDSACASA-N	195.262	0.956	0	40	ACAB	
CC1=C(C)[C@](C)(O)[C@@]1(C)N	1709966	CHXIILPCVJVNOX-YUMQZZPRSA-N	141.214	0.805	0	40	ACAB	
Cn1ncc2cncnc21	1718409	MCLXGVNIBMHMNS-UHFFFAOYSA-N	134.142	0.363	0	40	ACAB	
CO[C@@]12CCC[C@@H]1S(=O)(=O)C2	5052415	CQRHCLRPZLRCPK-NKWVEPMBSA-N	176.237	0.353	0	40	ACAB	
CNC(=S)NC1=NCCS1	5936895	KXMSXFKIIPTTJK-UHFFFAOYSA-N	175.282	0.183	0	40	ACAB	
C12C3C4C1C1C2C3C41	11024000	TXWRERCHRDBNLG-UHFFFAOYSA-N	104.152	0.984	0	40	ACAB	in-vitro
CN(Cc1ccccc1)C(=O)CN	11956667	QWWIKWIQIRVSIC-UHFFFAOYSA-N	178.235	0.604	0	40	ACAB	in-vitro
Cc1noc(C2CCNCC2)n1	12359823	CNYQWRSPRSMVCG-UHFFFAOYSA-N	167.212	0.845	0	40	ACAB	in-vitro
CNc1ccc(C(N)=O)cc1	13346787	FMTRZMBJVKKIEF-UHFFFAOYSA-N	150.181	0.827	0	40	ACAB	in-vitro
CN1[C@H]2CCC[C@@H]1CC(N)C2	16696633	HTZWHTQVHWHSHN-CBLAIPOGSA-N	154.257	0.960	0	40	ACAB	
CCO[C@H](CC)C(N)=O	20058956	VTJDUDAQHYNEIT-RXMQYKEDSA-N	131.175	0.287	0	40	ACAB	
Cc1ccc2nc(C(=O)O)[nH]c2n1	26461354	BQOAFXFDGSTMQK-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	
Nc1ccc2nc(C(=O)O)[nH]c2c1	26896428	JXXWTOCDJBQRHK-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
Cn1ccc(-c2cc(CN)no2)n1	35655527	UOSLRPKQPHGCMY-UHFFFAOYSA-N	178.195	0.534	0	40	ACAB	
O=CC(=O)c1cccnc1	38409849	WWWQVIHKOJBDHJ-UHFFFAOYSA-N	135.122	0.463	0	40	ACAB	
Cc1ccc(CNC(=N)N)o1	53040211	WGWLNNVXFYNOQZ-UHFFFAOYSA-N	153.185	0.571	0	40	ACAB	
COCC(=O)Nc1cccnc1OC	65609897	WFUGTALHOPQBSN-UHFFFAOYSA-N	196.206	0.675	0	40	ACAB	
Cc1ncc(C(=O)O)c(C(=O)O)n1	72207306	MDTHHDVCDMACCZ-UHFFFAOYSA-N	182.135	0.181	0	40	ACAB	
CC(C)(C)n1nnc(C(=O)O)c1N	72221075	JJCBNLKGVWONSE-UHFFFAOYSA-N	184.199	0.314	0	40	ACAB	
CCn1cc(NC(=O)N(C)C)cn1	75572443	DHJPAGDJPBPTMH-UHFFFAOYSA-N	182.227	0.997	0	40	ACAB	
C[C@@H]1C[C@@H](CCO)CCN1	81970496	ZIJIREYONGUZEY-HTQZYQBOSA-N	143.230	0.757	0	40	ACAB	
CC(C)[C@@H]1CNCC[C@H]1C(=O)O	82855608	GPPAEYGQBFBNPU-SFYZADRCSA-N	171.240	0.953	0	40	ACAB	
CCN(C[C@H](N)CO)c1ccccc1	82885137	DZWNRYZUFMYBPI-JTQLQIEISA-N	194.278	0.833	0	40	ACAB	in-vitro
CCOC(=O)C[C@@H]1CCO1	95093136	KUYFAJSMQUSUCX-LURJTMIESA-N	144.170	0.729	0	40	ACAB	
COCCCn1c(C)cc(O)cc1=O	95098140	ZAPDVTXOLHQAFG-UHFFFAOYSA-N	197.234	0.899	0	40	ACAB	
CCOC(=O)C1C[C@@H]2CNC[C@H]2C1	95743046	OTXFHRIJKRGBMY-RKDXNWHRSA-N	183.251	0.795	0	40	ACAB	
CCn1cc(C(=O)O)c(N)n1	95836862	XTTDXUPQGKOTSF-UHFFFAOYSA-N	155.157	0.183	0	40	ACAB	
O=Cc1c(O)ccc2c1OCO2	96300592	MYYYWXYZYYRXHL-UHFFFAOYSA-N	166.132	0.933	0	40	ACAB	in-vitro
O=C(O)c1cnc2snnc2c1	96321299	YFRBFGUUUDQBMZ-UHFFFAOYSA-N	181.176	0.785	0	40	ACAB	
Cc1cccc(NN)c1C(=O)O	96576407	QJKPXDQIQUIDFI-UHFFFAOYSA-N	166.180	0.979	0	40	ACAB	
O=C1CC(C(F)F)=NN1	100641517	BRTDWFLTRQNDBL-UHFFFAOYSA-N	134.085	0.127	0	40	ACAB	in-vitro
O[C@@H]1CC[C@@H](O)[C@@H]2CC[C@@H]1S2	104095091	GCJMTGFOVFQVGL-NGJRWZKOSA-N	174.265	0.766	0	40	ACAB	
O=C1NCC[C@@H]2C[C@@H]12	107114322	ADZAHAGYKIKDBM-RFZPGFLSSA-N	111.144	0.142	0	40	ACAB	
NCCOC1CC1	108365817	GDEHRJSATUHUBT-UHFFFAOYSA-N	101.149	0.124	0	40	ACAB	
CNC(=O)c1c(N)cnn1C(C)C	148528181	LDDCWYUOZQPQNR-UHFFFAOYSA-N	182.227	0.406	0	40	ACAB	
COc1ncc(N)c(N2CCCC2)n1	211361885	TVQULFIBVGYICG-UHFFFAOYSA-N	194.238	0.668	0	40	ACAB	
CCn1cc(C(=O)O)c(OC)n1	256049583	ANTMDPWLCZCHCS-UHFFFAOYSA-N	170.168	0.610	0	40	ACAB	
NC1CC(c2nnc3n2CCC3)C1	256052447	NIZZZXHCYHTFJL-UHFFFAOYSA-N	178.239	0.429	0	40	ACAB	
Cc1nc(CN2CCC[C@H]2CO)co1	307281018	GSPXUGVMWXXKMA-JTQLQIEISA-N	196.250	0.940	0	40	ACAB	
NC[C@@H]1CCCc2c[nH]nc2C1	575425838	XVSWOAWNYXYGCX-SSDOTTSWSA-N	165.240	0.863	0	40	ACAB	
Cc1nn2c(c1C(=O)O)OC[C@@H](C)C2	616576270	QBYNQVTWHIHPLO-YFKPBYRVSA-N	196.206	0.918	0	40	ACAB	
CC1(C)[C]2CNC[C@H]21	1560411752	REQMJQMWOPOYKP-RXMQYKEDSA-N	110.180	0.820	0	40	ACAB	
NCC[C@@H]1CCCCN1	25201	IEVJVQXLBZUEMH-ZETCQYMHSA-N	128.219	0.477	0	40	ACAB	in-vitro
O=C(O)[C@H](O)[C@H](O)c1ccccc1	167499	BNOUUNAFHCJIJD-HTQZYQBOSA-N	182.175	0.166	0	40	ACAB	in-man
C[C@@H](CCN)C(=O)O	518266	AEBRINKRALSWNY-BYPYZUCNSA-N	117.148	0.056	0	40	ACAB	biogenic,in-vitro
COc1cccc([C@H](O)CC(N)=O)c1	550486	OMWAGJNEZIRXFP-SECBINFHSA-N	195.218	0.604	0	40	ACAB	
O=C1CCN[C@H]2CCC[C@@H]12	1235046	ARUFORLDGOXCSV-RQJHMYQMSA-N	139.198	0.718	0	40	ACAB	in-vitro
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)O	1643379	MSPJNHHBNOLHOC-IMJSIDKUSA-N	158.153	0.428	0	40	ACAB	
N[C@@H](CC(=O)O)Cc1ccco1	2385911	ZIAIKPBTLUWDMG-ZCFIWIBFSA-N	169.180	0.624	0	40	ACAB	
CC(=O)NCCCCCCN	2570875	WRJPJZTWQTUPQK-UHFFFAOYSA-N	158.245	0.642	0	40	ACAB	
CC(C)CN1CCN(C(=N)N)CC1	2599570	WRCYAXKGLIDQQT-UHFFFAOYSA-N	184.287	0.153	0	40	ACAB	
C[C@H](O)[C@H](C)N[C@@H](C)[C@@H](C)O	4582822	BVXKSRVXGSQWLE-DKXJUACHSA-N	161.245	0.115	0	40	ACAB	
CN(C)c1ccc(NC(=O)CN)cc1	11805415	CQGRHQSXWPFMRQ-UHFFFAOYSA-N	193.250	0.650	0	40	ACAB	
NC[C@]1(C(=O)O)C[C@@H]1C1CC1	13643101	RXSIEVRSYDELIV-HTRCEHHLSA-N	155.197	0.446	0	40	ACAB	
NC[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2	18865986	ZOWGYSSQUAALKE-XAMCCFCMSA-N	141.214	0.352	0	40	ACAB	
CC[C@@H](C)[C@@H](N)CN1CCN(C)CC1	20071631	DMLCLPBZYXTHDG-MNOVXSKESA-N	199.342	0.607	0	40	ACAB	
N[C@H](CO)Cc1ccc(F)cc1	20268026	NHOCAYQCFORHNF-VIFPVBQESA-N	169.199	0.688	0	40	ACAB	in-vitro
COc1ccc2c(c1)=NC(=O)N=2	22129878	JHUMWWAHWXZFIV-UHFFFAOYSA-N	162.148	0.068	0	40	ACAB	
Cc1cccc(N[N+](=O)[O-])n1	32133562	HAHKPSSJIPXVRQ-UHFFFAOYSA-N	153.141	0.994	0	40	ACAB	
CC(=O)O[C@H]1C(=O)O[C@H]2C=CC[C@H]21	34596739	QNDUHPHZLOTUIJ-GJMOJQLCSA-N	182.175	0.420	0	40	ACAB	
NCc1ccc(F)c(CO)c1	36949455	WHXOBCJIBLEPNH-UHFFFAOYSA-N	155.172	0.777	0	40	ACAB	in-vitro
CCc1ccc([C@@H](N)C(N)=O)cc1	37460171	XJIATPIEFQSPMZ-SECBINFHSA-N	178.235	0.734	0	40	ACAB	
CCCC[C@@H](N)C(=O)NCCOC	37480381	SRBUEYRTKBPCBJ-MRVPVSSYSA-N	188.271	0.267	0	40	ACAB	
NOCc1cccnc1	38889851	TVPSRTVMZGECAT-UHFFFAOYSA-N	124.143	0.472	0	40	ACAB	in-vitro
N[C@H]1CCn2ccnc21	39073679	RNQMYFYTUSXCRX-YFKPBYRVSA-N	123.159	0.287	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@H](C(F)(F)F)CN1	39947712	GBECQKOJMXNJCV-IMJSIDKUSA-N	183.129	0.611	0	40	ACAB	
COC(=O)Cc1nccn1C	40539521	OVNUWLQZQUUMSU-UHFFFAOYSA-N	154.169	0.136	0	40	ACAB	
O=c1[nH]c(C2CC2)nc2c1CNC2	42784272	OIQUBDUTWLXJCX-UHFFFAOYSA-N	177.207	0.251	0	40	ACAB	
CC(C)CC(=O)N1CCNC[C@@H]1C	54370309	WZSJGPYZBIIVHT-VIFPVBQESA-N	184.283	0.853	0	40	ACAB	
O=C(O)c1ccc(=O)n(C2CC2)c1	55345714	WTEIFYMIOHDHRC-UHFFFAOYSA-N	179.175	0.881	0	40	ACAB	in-vitro
CC[C@@H](C)C(=O)N1CCN[C@@H](C)C1	67799451	KCQFLCNFCNOXOM-BDAKNGLRSA-N	184.283	0.853	0	40	ACAB	
C1CC(c2nnn[nH]2)CCO1	68955593	KLYXNSLEWHBVKK-UHFFFAOYSA-N	154.173	0.094	0	40	ACAB	
Cn1ccnc1-c1cc(N)n(C)n1	75567472	JDOZOTRVLBIFTM-UHFFFAOYSA-N	177.211	0.403	0	40	ACAB	
CC(C)(C)N1CC[C@H](O)C1	77260435	FOETXFLONXERFX-ZETCQYMHSA-N	143.230	0.852	0	40	ACAB	
COCC1CCN(CC(=O)O)CC1	78439052	NSUAYYQTKBHSGE-UHFFFAOYSA-N	187.239	0.429	0	40	ACAB	
CN1CCC[C@@H]1COCCN	79390728	MUCQYMQWOXGHFU-MRVPVSSYSA-N	158.245	0.056	0	40	ACAB	
CN1CCC[C@@H](COCCN)C1	79390743	DEMOVFGQZWVUJD-SECBINFHSA-N	172.272	0.304	0	40	ACAB	
CC(=O)N1CCC[C@H](NC2CC2)C1	79437479	YPWQBCTVFJVETL-JTQLQIEISA-N	182.267	0.749	0	40	ACAB	
COc1cc(N2CC[C@@H](O)C2)ncn1	79438926	SRRBFBVDEVTJOA-SSDOTTSWSA-N	195.222	0.056	0	40	ACAB	
C[C@H](N)C[C@H](C)C(=O)O	79700786	LQVGFAZAFLLLQE-WHFBIAKZSA-N	131.175	0.444	0	40	ACAB	
Cc1nocc1CC(=O)O	82410125	BQPPLPCARCAHEG-UHFFFAOYSA-N	141.126	0.610	0	40	ACAB	
Nc1nc2ncc(C(=O)O)cc2s1	84225178	ZEKKEUQGGWCAPM-UHFFFAOYSA-N	195.203	0.972	0	40	ACAB	
NC(=O)C12CCC(C(=O)O)(CC1)CC2	85221172	QEKBJHIBPLRQFD-UHFFFAOYSA-N	197.234	0.897	0	40	ACAB	
Nc1nc2ncncc2s1	90602051	CXBFPLGYOUJUKC-UHFFFAOYSA-N	152.182	0.669	0	40	ACAB	
CCOC(=O)c1cn(CC)nc1N	95836872	UCJGSMVGIBCGIG-UHFFFAOYSA-N	183.211	0.662	0	40	ACAB	
C[C@H]1CC[C@@H]1CNCCO	96526526	ASADLXZAHATDMM-JGVFFNPUSA-N	143.230	0.614	0	40	ACAB	
NC1C[C@@H]2CC[C@@H](C1)C2=O	103698018	FAVUHQPFRIVPBR-WDSKDSINSA-N	139.198	0.703	0	40	ACAB	
O=C1OC[C@@H]2C[C@@H]12	107114219	PNEPXIIVGHYESL-IUYQGCFVSA-N	98.101	0.179	0	40	ACAB	
Nc1cncc(N2CCC[C@H](O)C2)c1	122128965	ZYEFTPKZSLXHLY-JTQLQIEISA-N	193.250	0.625	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@@H](O)CS1	225799745	SBAHOLYMMKXUIG-RQJHMYQMSA-N	190.264	0.806	0	40	ACAB	
CCN1C(=O)C[C@@H]2C[C@H](C(=O)O)[C@@H]1C2	225802907	RUELAWMLBYTRLJ-CSMHCCOUSA-N	197.234	0.718	0	40	ACAB	
NCc1c(O)ncc2c1CCOC2	253536018	CORSDWDVOCTEMI-UHFFFAOYSA-N	180.207	0.319	0	40	ACAB	
C1CSCC2(CSC2)N1	306145343	CCILNQSJIIMAPM-UHFFFAOYSA-N	161.295	0.808	0	40	ACAB	
Cn1cnc(OC2CCC2)cc1=O	585651125	AJWGFSVXRODGMH-UHFFFAOYSA-N	180.207	0.712	0	40	ACAB	
C[C@H](O)[C@@H](C(=O)O)N1CCCCC1	1690365	KMPRGPQPBOQTKH-YUMQZZPRSA-N	187.239	0.306	0	40	ACAB	
CC(C)=CCN	1713198	PFCBHFDNVFQUJI-UHFFFAOYSA-N	85.150	0.911	0	40	ACAB	
O=C1c2ccoc2CN2C(=O)CC[C@@H]12	4110068	BNLFKOFKPWDDLQ-ZETCQYMHSA-N	191.186	0.967	0	40	ACAB	
CC(=O)c1cccc[n+]1C	4789604	IEEJKEQJALIQEH-UHFFFAOYSA-N	136.174	0.714	0	40	ACAB	
CCc1c(C)nc2nncn2c1O	5599557	LMWAEFRQXNSNOY-UHFFFAOYSA-N	178.195	0.701	0	40	ACAB	
CC(C)[C@@](C)(O)CO	5761465	SQLSBTNINKQQPG-LURJTMIESA-N	118.176	0.386	0	40	ACAB	
Cc1ccccc1N1N=C(N)ON1	6234589	AOZDCNZXHZNOJX-UHFFFAOYSA-N	178.195	0.481	0	40	ACAB	
CCOC(=O)c1ccnc2ncnn12	12505697	NMRMLHJXJBXTKP-UHFFFAOYSA-N	192.178	0.301	0	40	ACAB	in-vitro
CS(=O)(=O)c1cc(F)ccc1O	15443647	KWWNBJSKFLDCBH-UHFFFAOYSA-N	190.195	0.935	0	40	ACAB	
Fc1cnc2ncnn2c1	18556071	HYKYBFYUOSQFTI-UHFFFAOYSA-N	138.105	0.263	0	40	ACAB	
CC[C@H](C)NC(=O)[C@@H]1CCCNC1	19409081	AMIKXULKOZXKLP-DTWKUNHWSA-N	184.283	0.901	0	40	ACAB	
CCN(CC)C(=O)[C@H]1CSCN1	19483096	JZKHHIOYTUFMFG-SSDOTTSWSA-N	188.296	0.517	0	40	ACAB	in-vitro
Cc1cc(C=O)c(C)n1NC(N)=O	20216374	USVQXZZOXPHLPR-UHFFFAOYSA-N	181.195	0.540	0	40	ACAB	
Nc1cnccc1-n1cccn1	20370482	OFDKULOZRHMIAO-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
CC[C@H](C)C(=O)N1CCCNCC1	22162396	OTUUVXZGTJVNFC-VIFPVBQESA-N	184.283	0.854	0	40	ACAB	
Nc1noc2ccncc12	25924523	RBYICHYEXYRQFK-UHFFFAOYSA-N	135.126	0.805	0	40	ACAB	
CCNC[C@H](C)C(=O)O	35757366	JYBGKIPAGMBRKN-YFKPBYRVSA-N	131.175	0.317	0	40	ACAB	in-vitro
CCC(=O)N1CCN[C@H](C)C1	38362958	JZKIXISHGUQIMN-SSDOTTSWSA-N	156.229	0.217	0	40	ACAB	
COCCNC(=O)c1ccc(C)nc1	38866291	MZVSKWSFOBIYGF-UHFFFAOYSA-N	194.234	0.766	0	40	ACAB	
CNc1nccc(C)n1	39053612	OWTDCNVOLHLAEC-UHFFFAOYSA-N	123.159	0.827	0	40	ACAB	
O=C(O)[C@@H]1CC(F)(F)CCN1	39058458	GEKRVNGNCNQGJM-BYPYZUCNSA-N	165.139	0.458	0	40	ACAB	
O=C(O)[C@@H]1NC[C@@H]2CCC[C@@H]21	39090767	KWRNCAUXSJOYQO-LYFYHCNISA-N	155.197	0.459	0	40	ACAB	in-vitro
O=P(O)(O)CN1CCSCC1	40175473	DKWYDVSKHNNTKP-UHFFFAOYSA-N	197.196	0.170	0	40	ACAB	
CCCN1C[C@@H]2C[C@H](C1)C2N	47845157	ZQMOVDOMWQBNPG-JVHMLUBASA-N	154.257	0.675	0	40	ACAB	
O=C1Cc2cc[nH]c2C1	49582198	VDDBFIHHHZORFM-UHFFFAOYSA-N	121.139	0.682	0	40	ACAB	
CC(=O)NCc1ccccc1N	50015155	OOCATJSPXLMKQT-UHFFFAOYSA-N	164.208	0.905	0	40	ACAB	
COC(=O)[C@H](O)c1ccsc1	50974336	NZCDRFOXNLBJNR-ZCFIWIBFSA-N	172.205	0.955	0	40	ACAB	
COC[C@H]1CNC[C@H](C)O1	68890841	YJYOZGVMEGKXIU-NKWVEPMBSA-N	145.202	0.010	0	40	ACAB	in-vitro
CS(=O)(=O)[C@H]1CCC[C@H](O)C1	82163159	QXLWUYPXQYJLNB-BQBZGAKWSA-N	178.253	0.335	0	40	ACAB	in-vitro
COC(=O)c1ccn2ncnc2c1	82749958	ODVWJXKVVRMYQJ-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
c1cc([C@H]2CNCCCO2)ncn1	82871433	BFRWSJPABZWOEN-SECBINFHSA-N	179.223	0.528	0	40	ACAB	
c1ncc2[nH]c([C@@H]3CCCN3)nc2n1	84252529	FAPKOHUHASUGMB-LURJTMIESA-N	189.222	0.777	0	40	ACAB	
CC1CN(CC(=O)O)C1	86683038	KEMPQKFQCQJOCE-UHFFFAOYSA-N	129.159	0.023	0	40	ACAB	in-vitro
O[C@H]1CCCCn2cnnc21	96509919	NKEIENFAPPVCPB-LURJTMIESA-N	153.185	0.495	0	40	ACAB	
C1COCCC2(C1)CNC2	104541871	MWACBUDPWKCEJL-UHFFFAOYSA-N	141.214	0.777	0	40	ACAB	
CS(=O)(=O)c1cc[nH]c1	104630862	CTMWDRVOGLRNOH-UHFFFAOYSA-N	145.183	0.418	0	40	ACAB	
C[C@H](O)CCOC(=O)C[C@H](C)O	113290296	AOWPVIWVMWUSBD-BQBZGAKWSA-N	176.212	0.071	0	40	ACAB	
CCCOC[C@@H]1COC(=O)O1	169154000	KGLVTRMNQADMLB-ZCFIWIBFSA-N	160.169	0.948	0	40	ACAB	
N[C@@H]1COc2ccc(O)cc2C1	196501084	MIPVBGTVSYZZPY-ZETCQYMHSA-N	165.192	0.654	0	40	ACAB	
Cc1ncnc(N2CCOCC2)c1C	575607170	VSNLDHDJKGRKGY-UHFFFAOYSA-N	193.250	0.930	0	40	ACAB	
CN(C)Cc1noc2c1C[C@H](N)CC2	2055732767	ZSOXBVJOXBWSPO-SSDOTTSWSA-N	195.266	0.552	0	40	ACAB	
OCc1cc(O)c2c(c1)OCO2	16968	AIYCYODHXFCZMR-UHFFFAOYSA-N	168.148	0.613	0	40	ACAB	
O=c1[nH]ccc2c1CCCN2	18291	NXLIAWQPRVOLPK-UHFFFAOYSA-N	150.181	0.733	0	40	ACAB	
CCc1nnc2ncccn12	1566956	SNBJOKHIGONAOW-UHFFFAOYSA-N	148.169	0.687	0	40	ACAB	
COc1onc(C)c1CC(=O)O	1579619	DBPPPMAFJHBBGQ-UHFFFAOYSA-N	171.152	0.619	0	40	ACAB	
CC(C)N1CC[C@@H]1C(=O)O	1722220	QXSMFOUJZBBPIV-ZCFIWIBFSA-N	143.186	0.554	0	40	ACAB	
CN1c2nonc2N(C)c2nonc21	2289071	FVALHOKHVCGRFN-UHFFFAOYSA-N	194.154	0.302	0	40	ACAB	
CC(=O)C[C@@H](C)N	3013071	PKFKYVFWCVEVCQ-SCSAIBSYSA-N	101.149	0.313	0	40	ACAB	in-vitro
Cc1nc(C)n([C@@H](C)CN)n1	4992784	HCTDXIKGAHOKHC-YFKPBYRVSA-N	154.217	0.415	0	40	ACAB	
O=C1CCCCC(=O)OCCO1	5188439	PAALZGOZEUHCET-UHFFFAOYSA-N	172.180	0.647	0	40	ACAB	in-vitro
C[C@H]1CCCN(CC(=O)NC2CC2)C1	16957853	JQEVYGSMSXMWCB-VIFPVBQESA-N	196.294	0.997	0	40	ACAB	
C/C(N)=C/C(=O)N1CCCCC1	18086864	PPJNIXJQSHAPKB-FPLPWBNLSA-N	168.240	0.861	0	40	ACAB	
C[C@H]1C[C@H]1c1nnc(N)o1	19396334	KSMMJYSFGBCAHE-IUYQGCFVSA-N	139.158	0.775	0	40	ACAB	in-vitro
CC(C)(C)NCCN	19732707	JYXKYKIDIKVWNY-UHFFFAOYSA-N	116.208	0.333	0	40	ACAB	in-vitro
C1CO[C@H]2CNCC[C@H]2C1	24181108	XCCBYRSOLRFOLO-SFYZADRCSA-N	141.214	0.775	0	40	ACAB	in-vitro
CC(C)c1n[nH]c(=O)[nH]1	34550491	FXRNGWMBBYYQKS-UHFFFAOYSA-N	127.147	0.221	0	40	ACAB	in-vitro
C[C@H](N)C(=O)N[C@@H](C)c1ccccn1	35694965	QQBBHWHNZNXGDW-YUMQZZPRSA-N	193.250	0.606	0	40	ACAB	
Nc1cc(F)cc(C(=O)O)c1N	36378527	QOAHUTZAPQUPND-UHFFFAOYSA-N	170.143	0.688	0	40	ACAB	in-vitro
CN(C)C(=O)c1ccno1	39063864	AHGOJJPVMFOGKL-UHFFFAOYSA-N	140.142	0.376	0	40	ACAB	
Cc1cccn[n+]1[O-]	39191462	OYFQXUXAMCCWAG-UHFFFAOYSA-N	110.116	0.023	0	40	ACAB	
CC(C)=CCN1CCNC[C@H]1CCO	66054479	SDOGLKLYKWNVNY-LLVKDONJSA-N	198.310	0.609	0	40	ACAB	
COC1=C[C@@H](O)CSC1	72220188	HNMQSWYIKUNRJE-RXMQYKEDSA-N	146.211	0.624	0	40	ACAB	
CCCNC(=O)C1CCN(C)CC1	74707276	GJXSGIQSFPOFQK-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	
NCC(=O)C1CCC1	76570340	HZAPWKALBWQUQD-UHFFFAOYSA-N	113.160	0.314	0	40	ACAB	
COC[C@H]1CCCN(CCN)C1	79391987	OIPHPKRFFSSADF-VIFPVBQESA-N	172.272	0.304	0	40	ACAB	
N[C@@H](CO)c1cscn1	82409201	UEOYKJSIIHRAIQ-BYPYZUCNSA-N	144.199	0.135	0	40	ACAB	
Cc1cn2c(n1)[C@H](N)CCC2	83962485	VFBWRQPRLOFAGN-SSDOTTSWSA-N	151.213	0.985	0	40	ACAB	
OCC1CN(c2ccccn2)C1	84988352	SDNHCHZORARLRY-UHFFFAOYSA-N	164.208	0.510	0	40	ACAB	in-vitro
CCCCn1cnc(C(N)=O)c1	95094088	ZUNFSRNEHMXIPN-UHFFFAOYSA-N	167.212	0.782	0	40	ACAB	
CCOC(=O)[C@H]1COC(C)(C)C1=O	95616514	VPVPKYZTNBWITG-LURJTMIESA-N	186.207	0.544	0	40	ACAB	in-vitro
C[C@H]1C[C@H]1C(=O)N1C[C@H]2CCN[C@H]2C1	96054088	VPBJOVRGZOHRMC-JLIMGVALSA-N	194.278	0.463	0	40	ACAB	
OC[C@H]1C[C@@H]2C[C@@H]1C1(C2)OCCO1	102960362	DGLHNVSVAYWFEH-HLTSFMKQSA-N	184.235	0.768	0	40	ACAB	
O[C@H]1CC[C@]2(CCNC2)C1	146509161	YAJJCKSMLWCMBG-YUMQZZPRSA-N	141.214	0.511	0	40	ACAB	
C[C@H]1CC(N)C[C@H](C)S1(=O)=O	575441040	OSNCVSWVSAREMP-WDSKDSINSA-N	177.269	0.299	0	40	ACAB	
CCC[C@H]1OCCN1CCO	2036513	VCDQZZAJXYMRHZ-MRVPVSSYSA-N	159.229	0.437	0	40	ACAB	
C[C@@]1(C2CCCC2)NC(=O)NC1=O	2042050	YACTYIAGTKDMPW-VIFPVBQESA-N	182.223	0.775	0	40	ACAB	in-vitro
CN(C)C[C@@]12C=C[C@@H](C[C@H](O)C1)O2	13410215	UGZRZIIWQGWGKL-LPEHRKFASA-N	183.251	0.397	0	40	ACAB	
O=c1c2c(nc3n1CCS3)CCC2	14608405	QWQLKPWTOOWFSJ-UHFFFAOYSA-N	194.259	0.838	0	40	ACAB	
CCCC(=O)N[C@H]1CCCNC1	19398132	JBTMXZAUERTTFX-QMMMGPOBSA-N	170.256	0.655	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCC(=S)N1	33840069	BDNFWMHPTDPFIT-SCSAIBSYSA-N	159.210	0.239	0	40	ACAB	
COc1nc(C)ccc1CN	36379952	GQPZJYLNBFBGKW-UHFFFAOYSA-N	152.197	0.857	0	40	ACAB	in-vitro
COc1cnc(C(C)=O)cn1	39069828	SUAQGUZHAQBYPN-UHFFFAOYSA-N	152.153	0.688	0	40	ACAB	
NCc1ccc(N)cc1F	39118493	BKWCMHZDPKBMJC-UHFFFAOYSA-N	140.161	0.867	0	40	ACAB	
CNC(=O)CC[C@@H]1CCCCN1	50931261	WIFUHGQDGIJRFP-QMMMGPOBSA-N	170.256	0.655	0	40	ACAB	in-vitro
CC[C@@](C)(N)COC	53173458	XXELXLVUXCNLEJ-ZCFIWIBFSA-N	117.192	0.760	0	40	ACAB	
Cc1ccc(CO)[nH]1	57348549	DOJMRSTUHUURJG-UHFFFAOYSA-N	111.144	0.815	0	40	ACAB	
CN1CC/C(=C\C(=O)O)C1	61985019	VKPXWZSTIPJRNN-GQCTYLIASA-N	141.170	0.333	0	40	ACAB	
CCO[C@@H](CN)CCN(C)C	62740749	UDYGMTDODPECSM-MRVPVSSYSA-N	160.261	0.302	0	40	ACAB	in-vitro
CC[C@H]1CNCCN1CCOC	68587353	RNIACYVDRCTKJQ-VIFPVBQESA-N	172.272	0.317	0	40	ACAB	in-vitro
CN[C@@H](CO)c1ccncc1	70453185	BOYHODGGPZBTAZ-QMMMGPOBSA-N	152.197	0.334	0	40	ACAB	
COC(=O)C1(NC(C)=O)CCCC1	72271133	ORFLNJBMVIQRET-UHFFFAOYSA-N	185.223	0.608	0	40	ACAB	
CN1CC[C@@]2(CCCCN2)C1	82406907	OQCQPSOJCPSORG-VIFPVBQESA-N	154.257	0.834	0	40	ACAB	
COc1c(C)c[n+]([O-])c(CO)c1C	90515572	JKMBSVFPQCHBBE-UHFFFAOYSA-N	183.207	0.438	0	40	ACAB	
CCS(=O)(=O)[C@H]1OC1(C)C	96532736	DLAQDYSPDKIHDY-RXMQYKEDSA-N	164.226	0.556	0	40	ACAB	
CCc1cnc(C=O)nc1	108331054	ZQMLIXCRKRMDIW-UHFFFAOYSA-N	136.154	0.852	0	40	ACAB	
CC[C@]1(C(=O)O)CC[C@@H](N)C1	116474981	BCFBBBKNSCXNBT-SVRRBLITSA-N	157.213	0.979	0	40	ACAB	
CNC(=S)Nc1ncccn1	169582207	SVEORCZAONSPIU-UHFFFAOYSA-N	168.225	0.393	0	40	ACAB	
CN[C@@H]1CCC[C@@H](OC)[C@@H]1O	204388876	DBPSWROJEBJNIH-BWZBUEFSSA-N	159.229	0.134	0	40	ACAB	
NC(=O)[C@@]1(c2ccncc2)CCCN1	205677402	KLZZCQNDSBWPGS-JTQLQIEISA-N	191.234	0.146	0	40	ACAB	
NC12CC(C34CC(N)(C3)C4)(C1)C2	216470705	BPRDMFRAUPTIIM-UHFFFAOYSA-N	164.252	0.749	0	40	ACAB	
COCCO[C@@H]1CN[C@@H](C)C1	217862941	AUUMTOXCFLVOBA-YUMQZZPRSA-N	159.229	0.400	0	40	ACAB	
CCCN[C@H]1CN2CC[C@H]1C2	256054375	WAODFGMDLKJZNX-IUCAKERBSA-N	154.257	0.690	0	40	ACAB	
O=C(N[C@@H]1CC[C@H]1O)c1cscn1	307315734	JAQAFQYTGPDISR-IYSWYEEDSA-N	198.247	0.396	0	40	ACAB	
Cc1cncc(N(C)[C@H]2CC[C@H]2O)n1	585297797	KLRSLDBIEWOBAB-DTWKUNHWSA-N	193.250	0.745	0	40	ACAB	
COC[C@@H]1CCCO1	388222	IEOPZUMPHCZMCS-LURJTMIESA-N	116.160	0.812	0	40	ACAB	
OCc1cc(O)cc(CO)c1	1442959	IKFWPXJYAIJZES-UHFFFAOYSA-N	154.165	0.377	0	40	ACAB	
COc1cccc2c1OC(=O)N[C@@H]2O	1579861	VILYVLNZTOZPAU-MRVPVSSYSA-N	195.174	0.788	0	40	ACAB	
Cc1ccnc(NC(N)=O)n1	1852068	KLSWIDXOYICEJH-UHFFFAOYSA-N	152.157	0.276	0	40	ACAB	
CC(C)N1CCOC1=O	4792122	GOEGYHBXKPIDJE-UHFFFAOYSA-N	129.159	0.847	0	40	ACAB	
O=C1CC(S)=NC(S)=N1	5413072	QKELQLDEOHJSHB-UHFFFAOYSA-N	160.223	0.531	0	40	ACAB	
CCOC(=O)N1C=C[C@H](O)CC1	5664560	FCGREWKWOBEUCY-ZETCQYMHSA-N	171.196	0.723	0	40	ACAB	
C[C@H]1CN(N=O)C[C@H](C)N1C	6037813	MPIROZKBCRIFBH-BQBZGAKWSA-N	157.217	0.692	0	40	ACAB	
Cc1nn([C@@H](C)C(N)=O)cc1Cl	12398402	OFVNSPAKRBIDEA-YFKPBYRVSA-N	187.630	0.891	0	40	ACAB	
Cn1nccc1COCCCC(=O)O	12398869	MHZDXPZHKXZBLK-UHFFFAOYSA-N	198.222	0.802	0	40	ACAB	
CN(C)CCOC[C@@H]1CCCNC1	14631055	IJZNEJQMUZYHAQ-SNVBAGLBSA-N	186.299	0.564	0	40	ACAB	
CC1=CC(C)(C)N(C)C(N)=N1	16940045	KYBAFEPHAGYZEJ-UHFFFAOYSA-N	153.229	0.929	0	40	ACAB	
O=C1NCCc2cnccc21	20975247	YIMGABIUPXCLKI-UHFFFAOYSA-N	148.165	0.368	0	40	ACAB	
CC1=NNC=Cc2[nH]c(=O)ccc21	22996529	KGRLFHGKJKNTDO-UHFFFAOYSA-N	175.191	0.673	0	40	ACAB	
C[C@@H]1C[C@H](N)CN1C1CC1	23844651	BXEZDTWKLTUSIV-RQJHMYQMSA-N	140.230	0.570	0	40	ACAB	in-vitro
CCCCC[C@H](O)CN	26895234	QLELJGOOIWJCOZ-ZETCQYMHSA-N	131.219	0.886	0	40	ACAB	
CC(C)N(CC(=O)O)N=O	31342748	GKJHQLTUEGQHOI-UHFFFAOYSA-N	146.146	0.463	0	40	ACAB	
CN[C@@H](CO)c1cccnc1	38121313	PLCAPZHXWKSMIF-QMMMGPOBSA-N	152.197	0.334	0	40	ACAB	
CCOC(=O)[C@]1(N)C[C@@H]1CC	38861172	CHAJAQRVAZTEPG-XPUUQOCRSA-N	157.213	0.677	0	40	ACAB	
CN(C)C1(CN)CCC1	39074022	OJICYCRCZTYFAV-UHFFFAOYSA-N	128.219	0.429	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCc2c(cnn2C)C1	40434124	SCEGGRYGCHYCGE-ZETCQYMHSA-N	194.234	0.698	0	40	ACAB	
Nc1ncc2cccnc2n1	40434490	FPYGYIZVZZXXBO-UHFFFAOYSA-N	146.153	0.607	0	40	ACAB	in-vitro
CC(C)O[C@H]1CCNC1	42783048	IYKVTPKGWBIZFR-ZETCQYMHSA-N	129.203	0.773	0	40	ACAB	in-vitro
NC[C@H](N)c1ccc(CO)cc1	44469195	XBNFSQAHYVLQPX-VIFPVBQESA-N	166.224	0.137	0	40	ACAB	
C[C@H]1CC[C@@H]1N	59379235	YYMQZXMSPLVJJN-WHFBIAKZSA-N	85.150	0.744	0	40	ACAB	in-vitro
Cc1nsc(N2CCNCC2)n1	60302003	YILAROBYBHNHHI-UHFFFAOYSA-N	184.268	0.256	0	40	ACAB	
O[C@H]1CCN(C2CCCC2)C1	61708106	BGHMBQDVMFINMV-VIFPVBQESA-N	155.241	0.996	0	40	ACAB	
Cc1ccc([C@H]2C[C@@]2(N)C(=O)O)o1	62713315	SNGCERIPRMFZBM-MUWHJKNJSA-N	181.191	0.857	0	40	ACAB	
CC(=O)N1CC[C@](C)(C(=O)O)C1	62912746	NGPONDCWRZQZES-QMMMGPOBSA-N	171.196	0.330	0	40	ACAB	in-vitro
CN(C)C(=O)N[C@@H]1CCCNC1	67802634	MDJZCULZJWAILA-SSDOTTSWSA-N	171.244	0.010	0	40	ACAB	
CC(C)c1nncn1CCN	68576230	SMCDRBIJYGYMAX-UHFFFAOYSA-N	154.217	0.360	0	40	ACAB	in-vitro
CN(C)[C@@H]1CCCN(CCO)C1	79418441	ZJGSMRAQZANENX-SECBINFHSA-N	172.272	0.005	0	40	ACAB	
Cn1ccnc1[C@@H](O)[C@H]1CCCNC1	82162684	QURDQNIRJVSKQD-IUCAKERBSA-N	195.266	0.453	0	40	ACAB	in-vitro
CC1(C)CNCC[C@H]1C(=O)O	84237893	QMWYVKHPUYWFFV-LURJTMIESA-N	157.213	0.707	0	40	ACAB	
C1CCC(N2C[C@@H]3C[C@H]2CN3)C1	96058534	VJEBNSTWSJYONI-WPRPVWTQSA-N	166.268	0.975	0	40	ACAB	
COCCn1cnc(N)c1	98214008	MBYGUEWFOBWNCJ-UHFFFAOYSA-N	141.174	0.112	0	40	ACAB	
CCC(=O)C1C(=O)CCCC1=O	100855639	DVLHCJHTXAHANV-UHFFFAOYSA-N	168.192	0.904	0	40	ACAB	in-vivo
O=C1CCC(=O)c2cccnc2N1	104404515	MMRNZOSYBOQWME-UHFFFAOYSA-N	176.175	0.997	0	40	ACAB	
O=C1CC(=O)C2CC1C2	168478928	HMDIFMSHKYETRG-UHFFFAOYSA-N	124.139	0.555	0	40	ACAB	
C[C@@H](F)C(=N)N	257197744	IEYONQPMIVOIIH-UWTATZPHSA-N	90.101	0.280	0	40	ACAB	
F[C@@H]1COC[C@@H]1Nc1cnccn1	585298635	YGXWSAMUNRNFHL-RQJHMYQMSA-N	183.186	0.625	0	40	ACAB	
CO[C@@H]1CC[C@@]12CCNC2	606302445	ONLQMNCTCLJENW-SFYZADRCSA-N	141.214	0.775	0	40	ACAB	
C[C@H]1CC(=O)CN(C)[C@@H]1C	1296165	NZTJDRMYJZNZFW-NKWVEPMBSA-N	141.214	0.916	0	40	ACAB	
CN1C(=O)NC2(CCCCC2)C1=O	1581454	VSFUHUUDMVNIRO-UHFFFAOYSA-N	182.223	0.871	0	40	ACAB	
Cc1cccc(OC[C@@H](O)CO)c1	1621836	GIIBAUDXEXFBHL-VIFPVBQESA-N	182.219	0.727	0	40	ACAB	
CC(C)C[C@@](C)(O)C(N)=O	1622095	PLUVRVRSQPLESX-SSDOTTSWSA-N	145.202	0.269	0	40	ACAB	
C[C@](O)(C(=O)O)c1ccccc1O	1712913	LZMHQYDDHVJXQJ-SECBINFHSA-N	182.175	0.684	0	40	ACAB	
CO[C@@H](C)COC(C)=O	1842263	BTZVKSVLFLRBRE-YFKPBYRVSA-N	132.159	0.584	0	40	ACAB	in-vitro
CC1(C)OC(=O)[C@H]1C(=O)O	3179476	RMSZMBWLQWCDRC-GSVOUGTGSA-N	144.126	0.023	0	40	ACAB	
C[C@@H]1CCCN(C(=N)N)C1	4219213	MUIXBWMLQDSNIW-ZCFIWIBFSA-N	141.218	0.612	0	40	ACAB	
CN1C(=O)[C@@H]2[C@@H]3CC[C@@](C)(O3)[C@H]2C1=O	4759578	PUSDAQCRYSQTSB-MPXCPUAZSA-N	195.218	0.169	0	40	ACAB	
NNc1cc(=O)[nH]c2ncccc12	8672893	QCMHRADDWLKWTK-UHFFFAOYSA-N	176.179	0.209	0	40	ACAB	in-vitro
COc1noc(C)c1C=O	19043467	PMERBLKBNJPCIB-UHFFFAOYSA-N	141.126	0.804	0	40	ACAB	
C[C@H]1CN(CCC(=N)N)C[C@@H](C)O1	19428259	QMZHYAVIOCGEBN-OCAPTIKFSA-N	185.271	0.422	0	40	ACAB	in-vitro
OCc1cc([C@H]2CCCCN2)n[nH]1	19686250	DWKDEXSMFZHIBD-MRVPVSSYSA-N	181.239	0.717	0	40	ACAB	
CNCCCNC[C@H]1CCCO1	19736967	TVVSDOKIXYZOIS-SECBINFHSA-N	172.272	0.365	0	40	ACAB	
CC(=O)c1cncc(N)c1	21985616	DTIKVRODICRMMY-UHFFFAOYSA-N	136.154	0.866	0	40	ACAB	
CCOC(=O)[C@@H](O)c1cccnc1	34121636	RPUXFKPRBIMWLC-QMMMGPOBSA-N	181.191	0.678	0	40	ACAB	in-vitro
CCC(=O)OC[C@@H]1CCCNC1	34408249	RLTCSJMXSSCIGM-MRVPVSSYSA-N	171.240	0.939	0	40	ACAB	
O=Cc1cc2n(n1)CCOC2	36473086	JMXYGLLJMYSQRD-UHFFFAOYSA-N	152.153	0.226	0	40	ACAB	
O=C1CC2(CC2)CO1	38391854	VDDTXNQOEDQFSZ-UHFFFAOYSA-N	112.128	0.714	0	40	ACAB	
CC(=O)[C@H]1COC(C)(C)O1	39069388	VNEBKVJPKDAIIM-ZCFIWIBFSA-N	144.170	0.727	0	40	ACAB	in-vitro
CC(C)(C)NC(=O)COCC(=O)O	41044675	YBOSHLNZAXRGEL-UHFFFAOYSA-N	189.211	0.002	0	40	ACAB	
O=C(O)c1cn(CC(F)F)nn1	50213519	NMCQPXHTWGNEOF-UHFFFAOYSA-N	177.110	0.241	0	40	ACAB	
NCCc1ccc(-n2cnnc2)cc1	51601113	RFVLUEHMLQTRRC-UHFFFAOYSA-N	188.234	0.769	0	40	ACAB	
NCc1nccn1CC(F)(F)F	57218570	SVVDFHVLTVRQGD-UHFFFAOYSA-N	179.145	0.904	0	40	ACAB	in-vitro
CC(C)N1[C@@H](C)C[C@H](O)N1C=O	59366408	IPOGODLIZKKCOM-YUMQZZPRSA-N	172.228	0.181	0	40	ACAB	
O[C@@H]1CN[C@H](c2nc(C3CC3)no2)C1	95619020	ZRGVRQWXMJZKNN-BQBZGAKWSA-N	195.222	0.342	0	40	ACAB	
CCOC(=O)c1nnc(S)o1	95875845	NEKIIXYWGLWRFP-UHFFFAOYSA-N	174.181	0.535	0	40	ACAB	
CN(C)c1ccc2[nH]c(=O)[nH]c2c1	95924302	NKILMMMBFKZKGE-UHFFFAOYSA-N	177.207	0.922	0	40	ACAB	
CN1CCC(C(=O)N(C)C)CC1	137177087	MORFIZKYBRXBGO-UHFFFAOYSA-N	170.256	0.416	0	40	ACAB	
COc1ccc(O)o1	204195506	IORGJNYAUIEMCT-UHFFFAOYSA-N	114.100	0.994	0	40	ACAB	
Cc1cnn([C@H]2CC[C@H]2O)c1	585299015	ZXFGXAJENLKSEZ-JGVFFNPUSA-N	152.197	0.887	0	40	ACAB	
CN1CCC[C@H]2NC[C@H]21	953028961	LQHWPNBTKIXBNO-RNFRBKRXSA-N	126.203	0.052	0	40	ACAB	
N=C(N)Cc1ccncc1	1442803	KOVWXARDLSTZLR-UHFFFAOYSA-N	135.170	0.560	0	40	ACAB	in-vitro
CC(=O)CCN1CC1	1667845	KSRUYBJHEPYPCD-UHFFFAOYSA-N	113.160	0.281	0	40	ACAB	
CCCNC(C)(C)CO	1669840	RBWDVJQFZUIORC-UHFFFAOYSA-N	131.219	0.757	0	40	ACAB	in-vitro
OCC12C3C4C5C3C1C5C42	1713312	SHBYTOJQOCOSPG-UHFFFAOYSA-N	134.178	0.347	0	40	ACAB	
CCc1nc(N)nc(=S)[nH]1	2034670	LDRYAKALGSPNLY-UHFFFAOYSA-N	156.214	0.679	0	40	ACAB	in-vitro
Cc1ccc2c(c1)C(=O)C(=O)N2CO	2480514	INJGOLMIKJPJSJ-UHFFFAOYSA-N	191.186	0.474	0	40	ACAB	
COC(=O)[C@@H](C)C[C@@H]1COCCO1	3881544	INXLNBHGYINLOG-JGVFFNPUSA-N	188.223	0.601	0	40	ACAB	
CC(C)CN1C[C@@H](C)C(=O)NC1=O	6437865	MTDFMKJQQUUCRK-SSDOTTSWSA-N	184.239	0.830	0	40	ACAB	
COc1cccc(NC(=O)CO)c1	11638723	KBRVWVFFEVSIGO-UHFFFAOYSA-N	181.191	0.626	0	40	ACAB	
CC(=O)SCCCO	14589158	ADIJNQVLNHDJIF-UHFFFAOYSA-N	134.200	0.649	0	40	ACAB	
CCCCN(C)C(=O)[C@@H](C)N	19432450	IKLFKVPBJUMSHQ-SSDOTTSWSA-N	158.245	0.592	0	40	ACAB	
N[C@@H](CCO)c1ccoc1	26895730	IGZRLZWXPXGSRR-ZETCQYMHSA-N	141.170	0.662	0	40	ACAB	
Nc1cscn1	34204829	QHHHLHCCVDMOJI-UHFFFAOYSA-N	100.146	0.725	0	40	ACAB	in-vitro
COC(=O)C[C@]1(C)CCC(=O)O1	34316817	YBONZTCKXPZVAN-QMMMGPOBSA-N	172.180	0.645	0	40	ACAB	
COc1cccc(NCCC(N)=O)c1	34958951	XFVSYZCLKKQBHA-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	
C[C@](N)(CN)C(F)(F)F	35035337	UCGCJYITRNQIKW-VKHMYHEASA-N	142.124	0.225	0	40	ACAB	in-vitro
Nc1cc(C2CC2)nn1CCO	37400167	UVDFKTGJKRQWLM-UHFFFAOYSA-N	167.212	0.335	0	40	ACAB	
Nc1cccc2c1C(=O)C[C@H]2O	40566665	BKELERWEBOXGSB-SSDOTTSWSA-N	163.176	0.889	0	40	ACAB	
OCCCNC1CC1	41626033	CMNRBVDFOGJTTD-UHFFFAOYSA-N	115.176	0.121	0	40	ACAB	in-vitro
O=C(c1ccoc1)N1CCC[C@@H]1CO	42433578	MPMRGIZZZJPKQO-SECBINFHSA-N	195.218	0.877	0	40	ACAB	
CN[C@H](C(=O)O)C1CCCC1	50272606	WPRPSYRCLINFTF-ZETCQYMHSA-N	157.213	0.849	0	40	ACAB	
OCCNCc1cncs1	54770450	MURFLKLTLZMDGY-UHFFFAOYSA-N	158.226	0.225	0	40	ACAB	
CC(C)(CN)n1ccnc1	60312284	CUBGKECWMNJUFQ-UHFFFAOYSA-N	139.202	0.577	0	40	ACAB	
Cc1nc(CN)nc2c1cnn2C	72265798	BKUWNYLZLKJGNC-UHFFFAOYSA-N	177.211	0.130	0	40	ACAB	
N[C@@H](CC(=O)O)Cc1cccc(O)c1	74245093	MTQKSEKOKKQEDB-MRVPVSSYSA-N	195.218	0.737	0	40	ACAB	
CC1CCN(C2=NCCN2)CC1	76091441	RFBKLONYYSJPTM-UHFFFAOYSA-N	167.256	0.678	0	40	ACAB	
Nc1ccccc1[C@@H]1CNC(=O)C1	82869049	DJMNHXSIOQYAAT-ZETCQYMHSA-N	176.219	0.872	0	40	ACAB	
N[C@]1(C(=O)O)COc2ccccc2C1	82891979	LUPYOBMQIAPLHC-JTQLQIEISA-N	193.202	0.404	0	40	ACAB	in-vitro
C[C@@H]1CN(C(=O)NC2CC2)[C@H](C)CO1	95349401	LQJFKQVGAQUJCG-HTQZYQBOSA-N	198.266	0.968	0	40	ACAB	
C[C@H]1CN(C(=O)NC2CC2)[C@@H](C)CO1	95349404	LQJFKQVGAQUJCG-YUMQZZPRSA-N	198.266	0.968	0	40	ACAB	
C[C@H]1OCC[C@@H]1NCc1ccnn1C	95431680	DCKMTJMDQQJKPF-SCZZXKLOSA-N	195.266	0.687	0	40	ACAB	
CCC[C@@H](O)C1(CN)CC1	96527024	XYOMJVXUQPDGQP-SSDOTTSWSA-N	143.230	0.886	0	40	ACAB	
CN1[C@H]2CC[C@H]1CC[C@@H]2C(=O)O	100503579	TXSARNVUDNBDKR-CSMHCCOUSA-N	169.224	0.944	0	40	ACAB	
c1nn[nH]c1C1CC1	106489989	LOSIUHLAYNGOTD-UHFFFAOYSA-N	109.132	0.682	0	40	ACAB	
CN1CC(F)(F)C[C@@H]1C(=O)O	118301512	CWWIFJQKJYXFQK-SCSAIBSYSA-N	165.139	0.410	0	40	ACAB	
CC1(C)C[C@]1(N)CO	215035015	XWALSTDMIDQTIK-LURJTMIESA-N	115.176	0.106	0	40	ACAB	
NC[C@]1(O)CCCC(F)(F)C1	238582048	JIFPGOVWBADNSG-LURJTMIESA-N	165.183	0.886	0	40	ACAB	
CC(=O)[C@@H]1CCC(=O)O1	158146	AHLDCEZSQNGEFT-YFKPBYRVSA-N	128.127	0.281	0	40	ACAB	endogenous,in-man
CC[C@@H](C)N1C(=O)CCC1=O	1670505	YHIRZURYLALOEC-ZCFIWIBFSA-N	155.197	0.934	0	40	ACAB	
NNc1ncc(F)c(N)c1F	2386480	VNFAXUJHGBTXOB-UHFFFAOYSA-N	160.127	0.228	0	40	ACAB	
Cc1cc(CCN)[nH]n1	9009205	TXHATVNPKQCJMW-UHFFFAOYSA-N	125.175	0.219	0	40	ACAB	in-vitro
NCC(=O)N1CCc2ccccc2C1	11956734	HVIFKULLEDZOTD-UHFFFAOYSA-N	190.246	0.530	0	40	ACAB	in-vitro
CC[C@@H](C)[C@H](N)C(=O)N1CCCC1	11959217	IMCMJLZQYAUSFW-BDAKNGLRSA-N	184.283	0.982	0	40	ACAB	
NC(=O)S[C@H]1C=CS(=O)(=O)C1	12175999	QLHFNXSANWYYTM-BYPYZUCNSA-N	193.249	0.109	0	40	ACAB	
O=c1[nH]c(O)cc(=S)[nH]1	17779396	HCFLFBOWTIRGOA-UHFFFAOYSA-N	144.155	0.138	0	40	ACAB	
Nc1ccc(NCCCO)nc1	19952815	FEXCSAXQLQCOSA-UHFFFAOYSA-N	167.212	0.458	0	40	ACAB	
N[C@@H]1CCCc2ncncc21	20972226	OLEKZIFNAAPGCI-SSDOTTSWSA-N	149.197	0.813	0	40	ACAB	
Sc1nnnn1C1CCOCC1	36320146	DENYSAQYOXCJJL-UHFFFAOYSA-N	186.240	0.313	0	40	ACAB	in-vitro
Cn1cc([C@H]2C[C@H]2N)cn1	37381216	GXFORHADAUJCPJ-RNFRBKRXSA-N	137.186	0.235	0	40	ACAB	
Cc1cnoc1N	39119938	GYNLTWUPSJGXFV-UHFFFAOYSA-N	98.105	0.565	0	40	ACAB	
NC(=O)c1c(F)ccc(O)c1F	39128312	ZZNIADKIUCGMNN-UHFFFAOYSA-N	173.118	0.769	0	40	ACAB	
O=S(=O)(O)Cc1ccccn1	40174141	RGOPGRSAYPXWIG-UHFFFAOYSA-N	173.193	0.469	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CC12CCNCC2	68591606	IJFYZUROYVOFQX-ZETCQYMHSA-N	169.224	0.549	0	40	ACAB	in-vitro
CC[C@H](C)[C@H](CN)CO	72210239	WBHVSOMGZMDOHJ-NKWVEPMBSA-N	131.219	0.600	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](C(=O)O)S1	75579690	XKYSZEYBYRIVIM-RFZPGFLSSA-N	190.220	0.508	0	40	ACAB	
COc1ccsc1S(N)(=O)=O	75771981	DGRQYAZHUZLDRU-UHFFFAOYSA-N	193.249	0.404	0	40	ACAB	in-vitro
NCc1cncn1C[C@@H]1CCCO1	76605672	GOSBZYGCZKRDAY-VIFPVBQESA-N	181.239	0.521	0	40	ACAB	
CN1CC2(CCCNC2)C1	82410169	UCWAUSRHBDLEGE-UHFFFAOYSA-N	140.230	0.302	0	40	ACAB	
O=C(O)[C@@H]1CCc2cnoc2C1	82852495	DEQBRKOOFVXUAD-RXMQYKEDSA-N	167.164	0.864	0	40	ACAB	
COc1ccc(CC(=O)O)nc1	83270151	LGEKFLLRSSKDBY-UHFFFAOYSA-N	167.164	0.717	0	40	ACAB	in-vitro
C[C@@H]1CC[C@@]1(CN)C(=O)O	85630380	BVWWIXJRVLPJEU-VDTYLAMSSA-N	143.186	0.446	0	40	ACAB	in-vitro
COC(=O)[C@@H]1OC12CCC2	88120826	QVYKKIYJJABDNW-YFKPBYRVSA-N	142.154	0.481	0	40	ACAB	
O=C1[C@@H]2[C@@H]3C(=O)[C@H]4[C@H]2[C@@H]2[C@@H]1[C@@H]3[C@H]42	104107278	MLZTZTWAMUYKQH-RTTDZGEPSA-N	160.172	0.122	0	40	ACAB	
CNC[C@H]1CCc2nc(C)cn2C1	107311776	LZFHCVPPJUTNPY-SECBINFHSA-N	179.267	0.973	0	40	ACAB	
CC1(C)C[C@](C)(N)C[C@@H]1N	225753095	TWEUKQNOQDWCMM-POYBYMJQSA-N	142.246	0.851	0	40	ACAB	
Cn1cnc(-c2cc(N)[nH]n2)c1	236105230	FNYJUYYVPAZRHK-UHFFFAOYSA-N	163.184	0.392	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2	238852672	GZXLJGILLBLYLW-ZTYPAOSTSA-N	155.197	0.444	0	40	ACAB	
N1SNSNSNS1	245229464	YIQZHKDHKHROLE-UHFFFAOYSA-N	188.328	0.611	0	40	ACAB	
OC[C@H]1CNCC12CCCC2	409422477	GOBIUNQSSLVWKT-MRVPVSSYSA-N	155.241	0.759	0	40	ACAB	
Cc1csnn1	1611441	OFFFOVCCGHKJES-UHFFFAOYSA-N	100.146	0.847	0	40	ACAB	
CC(C)c1cc(=O)[nH]c(=O)[nH]1	1689130	QPIMNPVKIBHLPU-UHFFFAOYSA-N	154.169	0.187	0	40	ACAB	
O=C1O[C@H]2CSC[C@@H]2O1	5574452	HCBUMJUGIHKWQZ-IMJSIDKUSA-N	146.167	0.637	0	40	ACAB	
COc1ccc([C@H](O)CN)c(OC)c1	11802901	WQWOHAWNQCDJLY-SECBINFHSA-N	197.234	0.696	0	40	ACAB	
CC1CCN(C(=O)CN)CC1	11956609	UGEHAXKIDKBCTK-UHFFFAOYSA-N	156.229	0.204	0	40	ACAB	
N[C@@H]1CCc2nccn2C1	18554783	DMGFKLHPPROGNY-ZCFIWIBFSA-N	137.186	0.157	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=O)[C@H]1CSCN1	19470489	XUTIPTGGKMYYIK-RNFRBKRXSA-N	188.296	0.564	0	40	ACAB	in-vitro
CC[C@@H](O)[C@H]1CCCN1	33961372	LFTVAAQLOUXONP-RNFRBKRXSA-N	129.203	0.509	0	40	ACAB	
CC[C@@H]1CNC(=O)N1	34027298	MZPOVKMGAUDNQF-SCSAIBSYSA-N	114.148	0.078	0	40	ACAB	
N=C(N)c1ccc2c(c1)OCCO2	34963016	NVOXLGQHAVHXIF-UHFFFAOYSA-N	178.191	0.742	0	40	ACAB	
C=CC(=O)Nc1ncccn1	36334247	FGEDRFMNXTYBSY-UHFFFAOYSA-N	149.153	0.601	0	40	ACAB	in-vitro
O[C@H](CNC1CC1)CN1CCCC1	36949162	CIYJPDPQKFXHBX-SNVBAGLBSA-N	184.283	0.195	0	40	ACAB	
CCCN[C@@H](C)C(=O)OC	37074138	YTBVSQHUANDORD-LURJTMIESA-N	145.202	0.548	0	40	ACAB	
CC[C@@H](O)CNCc1ccncc1	37688657	PFHOZIUPYGLIBS-SNVBAGLBSA-N	180.251	0.942	0	40	ACAB	
CCN(CCO)C[C@@H]1CCCNC1	42783251	SWNLRYROGJBFLA-SNVBAGLBSA-N	186.299	0.300	0	40	ACAB	
O=C(O)c1c[nH]c2ncc(O)cc12	44712771	ZSMOZCFIVDJYFZ-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	in-vitro
NC(=O)C1(N)C2CC3CC(C2)CC1C3	55026497	XUXCZQPJNQAHMK-UHFFFAOYSA-N	194.278	0.625	0	40	ACAB	
Cc1cc(=O)[nH]cc1C=O	72223747	JRCWIXQZWNAOBZ-UHFFFAOYSA-N	137.138	0.496	0	40	ACAB	
NCc1ccn2ccnc2n1	82408741	ITUBVKIMZWTYRU-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
C[C@H]1CCOC[C@H]1N	82411741	VGEVIMUDDPBAQQ-NTSWFWBYSA-N	115.176	0.370	0	40	ACAB	
Cc1cc(Cn2nnc(N)c2C)on1	86491684	GHEGPBZVBUHXGR-UHFFFAOYSA-N	193.210	0.513	0	40	ACAB	in-vitro
O=c1cc[nH]c2nccn12	100545165	UUHMFGQYTIQQIS-UHFFFAOYSA-N	135.126	0.023	0	40	ACAB	
COc1cccc(C(=O)CO)c1	101855581	FPRVEQAYURPPAI-UHFFFAOYSA-N	166.176	0.870	0	40	ACAB	
CC(C)(CO)CCC(=O)O	104714102	RAFJTJDWOLSPLN-UHFFFAOYSA-N	146.186	0.870	0	40	ACAB	
CN[C@@H]1CC[C@@H](C(=O)O)C1	107302129	BAJDADUNZKVCBM-PHDIDXHHSA-N	143.186	0.459	0	40	ACAB	
NCCCOC1CC1	108365890	YJELALRPZMXMFK-UHFFFAOYSA-N	115.176	0.514	0	40	ACAB	
Cc1ncnc2c1CC(=O)N2	205406985	AMEAXTUYEVOHDV-UHFFFAOYSA-N	149.153	0.280	0	40	ACAB	
COCCN1C[C@@H]2C[C@H](CN[C@@H]2C)C1	242425500	BLSKHUSLROYWLV-MXWKQRLJSA-N	198.310	0.563	0	40	ACAB	
OCc1cn(C2CCC2)nn1	256054948	YLUMSDAFAPDWKA-UHFFFAOYSA-N	153.185	0.495	0	40	ACAB	
CCOC(=O)[C@@H]1CNC(C)(C)CO1	260782449	PHHHBCHYYGPJSJ-ZETCQYMHSA-N	187.239	0.317	0	40	ACAB	
CO[C@H]1COCC[C@@H]1C(=O)O	306382107	PAVZUFUFKUFYCJ-WDSKDSINSA-N	160.169	0.123	0	40	ACAB	
CN(C)C(=O)/C=C/[C@@H]1CC[C@H](O)C1	606302545	YFIWMUPNIMPKGN-AIZLHNLISA-N	183.251	0.792	0	40	ACAB	
CN(C)c1nnnn1-c1ccncc1	1387313	WRCOGXXMOWISQD-UHFFFAOYSA-N	190.210	0.123	0	40	ACAB	
CC(C)(C)CS(=O)(=O)O	1602579	OZARAEFTGONNJV-UHFFFAOYSA-N	152.215	0.920	0	40	ACAB	
O[C@H]1C[C@H]2C=C[C@@H]1C2	2534408	MKOSBHNWXFSHSW-XVMARJQXSA-N	110.156	0.943	0	40	ACAB	
CC(C)(O)[C@@H]1CC[C@@](C)(O)[C@H](O)C1	4082037	KANCZQSRUGHECB-NQMVMOMDSA-N	188.267	0.669	0	40	ACAB	endogenous,in-man
OCCOC[C@H]1CCCO1	5134450	CTPDSKVQLSDPLC-SSDOTTSWSA-N	146.186	0.174	0	40	ACAB	in-vitro
CN1COCN(C)C1=S	5966997	SDWKXMBJXPQCJU-UHFFFAOYSA-N	146.215	0.080	0	40	ACAB	
COC(=O)N1CCC(=O)CC1	5997143	HOEOMWYFJBSYSF-UHFFFAOYSA-N	157.169	0.418	0	40	ACAB	
CC[C@H](C)NS(=O)(=O)CC	6121027	IEWCLTGXGCAPBB-LURJTMIESA-N	165.258	0.724	0	40	ACAB	
C[C@H](C1CC1)[C@@H](N)C(=O)O	13347825	NAKLBXVLJBZSIP-INEUFUBQSA-N	143.186	0.444	0	40	ACAB	in-vitro
CO[C@@H](C(=O)O)C(C)C	19513080	CRNWYNSIQHMCOB-RXMQYKEDSA-N	132.159	0.742	0	40	ACAB	in-vitro
CC(C)[C@@H](N)CN1CCN(C)CC1	20071627	ONJZMMMOBHCGPV-JTQLQIEISA-N	185.315	0.217	0	40	ACAB	
C1CO[C@@H]2CNCC[C@@H]2C1	24181099	XCCBYRSOLRFOLO-JGVFFNPUSA-N	141.214	0.775	0	40	ACAB	in-vitro
Cc1nnc([C@H]2CCCNC2)o1	26424229	BAWKGMVJXWCTFA-ZETCQYMHSA-N	167.212	0.845	0	40	ACAB	in-vitro
C[C@H]1NCCO[C@@H]1C	32302115	LTJFPCBECZHXNS-PHDIDXHHSA-N	115.176	0.383	0	40	ACAB	in-vitro
O=C(O)CCCC[C@@H](O)CCO	33822284	LJWTVHKBGBUURN-SSDOTTSWSA-N	176.212	0.375	0	40	ACAB	
Cc1nc2c([nH]1)C[C@H](C(=O)O)CC2	34479622	UTSSXYRZEMUIAT-ZCFIWIBFSA-N	180.207	0.908	0	40	ACAB	
Cn1nc(N)c(Cl)c(Cl)c1=O	34501040	GULOUPUQAFQFNK-UHFFFAOYSA-N	194.021	0.669	0	40	ACAB	in-vitro
NCCN1CC=CCC1	34615863	JALSTPIIDUJOKF-UHFFFAOYSA-N	126.203	0.207	0	40	ACAB	in-vitro
Clc1cnc(N2CCNCC2)nc1	34627778	CNHDTJAPQFANKE-UHFFFAOYSA-N	198.657	0.540	0	40	ACAB	
CN[C@H]1CS(=O)(=O)c2ccccc21	35687814	MOIJSRIXTSAOOT-QMMMGPOBSA-N	197.259	0.734	0	40	ACAB	in-vitro
NCc1cccc(N)n1	39051175	UTKGYZXUDZUKIM-UHFFFAOYSA-N	123.159	0.123	0	40	ACAB	in-vitro
NC(=O)[C@@H]1CCCCCN1	39064105	IAVUPBUMOXMJKJ-LURJTMIESA-N	142.202	0.004	0	40	ACAB	
NCc1ccnc(CO)c1	39475217	ZGBKTQQZUZJZKC-UHFFFAOYSA-N	138.170	0.033	0	40	ACAB	
COc1ccc(CN)cc1CN	44250213	OZDGNOOSVRIPAK-UHFFFAOYSA-N	166.224	0.613	0	40	ACAB	
CCc1noc(-c2ccc(=O)[nH]n2)n1	45894129	FAPIDJTVRZXGDD-UHFFFAOYSA-N	192.178	0.382	0	40	ACAB	
O=C(CC1CC1)N1CCNCC1	49728566	SOSJYTYNFONCIM-UHFFFAOYSA-N	168.240	0.218	0	40	ACAB	
Cc1nc2c(c(NN)n1)CCCC2	51153277	USZOBYNMXHNDFD-UHFFFAOYSA-N	178.239	0.949	0	40	ACAB	
CC(C)CC(=O)N1CCN[C@@H](C)C1	62567016	LHRIUZVIKDLLPN-VIFPVBQESA-N	184.283	0.853	0	40	ACAB	
CN(C)C(=O)[C@@H]1CC12CCNCC2	69792153	GCQKVSYESWUWLL-QMMMGPOBSA-N	182.267	0.464	0	40	ACAB	
O=C(O)c1cc2n(n1)CCCCC2=O	91696058	VKMIXLGLQJUAKF-UHFFFAOYSA-N	194.190	0.948	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](C)NC1=O	95096549	AUTKYARKJOXHJY-RITPCOANSA-N	171.196	0.074	0	40	ACAB	
OC[C@H]1CC12CCNCC2	95627233	BAOOOTDYBKVUPX-SSDOTTSWSA-N	141.214	0.368	0	40	ACAB	
N[C@H]1COCCC1(F)F	95932418	LSGKYSUJOFSICL-BYPYZUCNSA-N	137.129	0.369	0	40	ACAB	
CCn1cc([C@H]2C[C@@H]2N)cn1	96509247	UPRHBEBDTSXHGQ-SFYZADRCSA-N	151.213	0.718	0	40	ACAB	
C[C@H]1NCCO[C@]1(O)c1ccccc1	97054373	FOJGZKHUZOIFKX-KOLCDFICSA-N	193.246	0.840	0	40	ACAB	
C[C@H](N)c1ncccc1N	104668441	JRBZAPCQLIYXQP-YFKPBYRVSA-N	137.186	0.684	0	40	ACAB	in-vitro
N[C@@H](CO)c1cncc(F)c1	104670081	JTFJNWJSUFENLY-ZETCQYMHSA-N	156.160	0.213	0	40	ACAB	
CN(C)[Si](C)N(C)C	195816213	CHSRTMNPWKRPHT-UHFFFAOYSA-N	131.275	0.228	0	40	ACAB	
CSc1ncc2c(N)[nH]nc2n1	202234827	YQLAXTBLCLWUIX-UHFFFAOYSA-N	181.224	0.657	0	40	ACAB	
O[C@@H]1CC[C@H]1N1CCCC1	238665476	GWBCJVLIKFAJHE-HTQZYQBOSA-N	141.214	0.606	0	40	ACAB	
O=C(O)c1nnc2cc(F)ccn12	238712840	SKKRDQZMVSBUGI-UHFFFAOYSA-N	181.126	0.567	0	40	ACAB	
Cn1nc(N)cc1Cn1ccnc1	408715849	FSIRKSVBZKHXAD-UHFFFAOYSA-N	177.211	0.247	0	40	ACAB	
O[C@H]1CC[C@@H]1NCc1ccccn1	585297575	GXCSHIJOMJADFT-UWVGGRQHSA-N	178.235	0.695	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](C(=O)O)OC1	1857793558	NCMWBYXFGMBCCU-WDSKDSINSA-N	188.179	0.039	0	40	ACAB	
O=C(O)[C@H](O)c1ccco1	221512	RTLDJXGEOSVJEX-RXMQYKEDSA-N	142.110	0.398	0	40	ACAB	
C=C1C=CC(=O)O1	538242	RNYZJZKPGHQTJR-UHFFFAOYSA-N	96.085	0.613	0	40	ACAB	in-man,metabolite
NC(=O)Cn1ccc(C(F)(F)F)n1	1028018	JFFGSRXGWHLWAK-UHFFFAOYSA-N	193.128	0.387	0	40	ACAB	
CC1(C)CO[C@H](CC(=O)O)CN1	2546079	SEYCKMQSPUVYEF-ZCFIWIBFSA-N	173.212	0.228	0	40	ACAB	
C[C@H](F)[C@@H](C)[C@H](N)C(=O)O	5493329	OBENHMXGKAZGKQ-WISUUJSJSA-N	149.165	0.392	0	40	ACAB	
NC(=O)CCc1nc2ccccc2[nH]1	13233880	WVHWEIFXJOJSKH-UHFFFAOYSA-N	189.218	0.981	0	40	ACAB	
c1nnc(Cc2nnco2)o1	13608840	HICQEXFCYPMUOA-UHFFFAOYSA-N	152.113	0.043	0	40	ACAB	
NCCc1c(F)cncc1F	20445904	HPMXIPJTLNTQDC-UHFFFAOYSA-N	158.151	0.861	0	40	ACAB	
CC(C)C[C@](C)(N)CN	33878152	JIWVNNBIBQCVCD-ZETCQYMHSA-N	130.235	0.709	0	40	ACAB	in-vitro
CN1CCC(=O)C(C)(C)C1	34088272	BUZZQQKKBCQHIH-UHFFFAOYSA-N	141.214	0.917	0	40	ACAB	
NC[C@H]1CC(Br)=NO1	34362473	JLOLOZBWSBAUHW-GSVOUGTGSA-N	179.017	0.442	0	40	ACAB	
CC[C@@H](Sc1ncn[nH]1)C(=O)O	35055495	LCKGHWFQPGMYIZ-SCSAIBSYSA-N	187.224	0.760	0	40	ACAB	
CC(C)(C)C[C@H](O)CN	61840486	QZVAIVSSWVSYCP-LURJTMIESA-N	131.219	0.742	0	40	ACAB	in-vitro
CNC(=O)C[C@@H](C)[C@@H]1CCCNC1	72208233	QNRNVQQUCCKWHO-RKDXNWHRSA-N	184.283	0.758	0	40	ACAB	
CC(C)NC(=O)c1cnco1	82298667	IZDRQEWQUBEHBZ-UHFFFAOYSA-N	154.169	0.813	0	40	ACAB	
C=CC(=O)NC[C@H]1CCC[C@H]1O	84225592	GTALRHRSULXOMD-HTQZYQBOSA-N	169.224	0.450	0	40	ACAB	
COc1cc(F)c(C(=O)O)cn1	95761215	HJROJUVSZBVKEY-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	
Oc1cnc(N2CCCC2)nc1	96515777	SOMPLQAPJWHFQJ-UHFFFAOYSA-N	165.196	0.782	0	40	ACAB	
OCC1(CO)C[C@@H]2C=C[C@@H]1C2	100005108	DSHXMENPUICESR-HTQZYQBOSA-N	154.209	0.553	0	40	ACAB	
O=C1[C@H]2[C@H]3[C@@H](O)[C@@H]4[C@@H]5C[C@H]([C@H]2[C@H]35)[C@@H]14	102233116	JNVWBGCXBWEFQC-BLWRLFHZSA-N	176.215	0.304	0	40	ACAB	
CN1[C@H]2CC[C@H]1CC(N)(C(=O)O)C2	102466454	GTHGYQQMJSFMJK-BQBZGAKWSA-N	184.239	0.025	0	40	ACAB	biogenic
O[C@@H]1C[C@H]2CCC[C@H]1N2	103540167	PCBUTZASOZQVJF-FSDSQADBSA-N	127.187	0.262	0	40	ACAB	
Nc1cncc(N2CCC[C@@H](O)C2)c1	122129296	ZYEFTPKZSLXHLY-SNVBAGLBSA-N	193.250	0.625	0	40	ACAB	
CNC(=O)[C@@H](C)[C@@H]1CCCCN1	217523006	SHJGXZUOGADFJM-YUMQZZPRSA-N	170.256	0.511	0	40	ACAB	
CCN1CCN[C@H]2CCC[C@H]21	218850672	AHBRUACCXHPJDX-DTWKUNHWSA-N	154.257	0.833	0	40	ACAB	
Sc1ccc(N2CCOCC2)nn1	496176	ZFUBJVUAYGFVSV-UHFFFAOYSA-N	197.263	0.602	0	40	ACAB	
N=C(NNc1ccccc1)C(N)=O	580938	KJHCSJNSNZJABT-UHFFFAOYSA-N	178.195	0.066	0	40	ACAB	
O=S1(=O)CN2C=CC=CC2=N1	1734857	VAWLTOMHUVKADD-UHFFFAOYSA-N	170.193	0.071	0	40	ACAB	
O=P(O)(O)c1cccc(O)c1	3608745	CHVHANKCBNWZMB-UHFFFAOYSA-N	174.092	0.195	0	40	ACAB	
C=CC(=O)N1CCC[C@H]1C(=O)O	5432072	UTDSSTFBUGDVAI-LURJTMIESA-N	169.180	0.248	0	40	ACAB	
CCOC(=O)C(=O)N1CCCC[C@H]1C	5592087	GPMPVFCICKYMFK-MRVPVSSYSA-N	199.250	0.951	0	40	ACAB	
CC1(C)[C@H](O)[N+](=O)C=CN1O	5700473	ZMBHHUOWIBPQLR-YFKPBYRVSA-N	159.165	0.038	0	40	ACAB	
Nc1ccccc1C[C@H](N)C(=O)O	5933912	DJZAVKNBQZFEAL-QMMMGPOBSA-N	180.207	0.223	0	40	ACAB	
C=CN1CC[C@H](C(C)=O)C1=O	6658291	LHPVGCKCIBTAKD-SSDOTTSWSA-N	153.181	0.567	0	40	ACAB	in-vitro
Cc1nc(CN)c(C)o1	12370183	VZLPNCZDDQNCNG-UHFFFAOYSA-N	126.159	0.750	0	40	ACAB	in-vitro
CSc1nnc([C@@H](C)N)o1	16021998	FSIKREPGNVXLND-GSVOUGTGSA-N	159.214	0.811	0	40	ACAB	
O=C(O)CCCC(=O)Nc1ccn[nH]1	16957858	JNQGMNPUIMGCPI-UHFFFAOYSA-N	197.194	0.603	0	40	ACAB	
C1CO[C@H](COC2CCNCC2)C1	19487836	TWSGAWBWOWQVNC-JTQLQIEISA-N	185.267	0.934	0	40	ACAB	in-vitro
O=c1[nH][nH]c(=O)n1C1CCCCC1	20160559	PQIFAEFKPDWIFG-UHFFFAOYSA-N	183.211	0.370	0	40	ACAB	
C[C@@](N)(C(N)=O)c1ccccc1	20506667	HGKUPDZBTAQFGJ-VIFPVBQESA-N	164.208	0.346	0	40	ACAB	in-vitro
CC[C@](N)(C(N)=O)c1ccccc1	20506673	YCPTZRUVAHGKMX-SNVBAGLBSA-N	178.235	0.736	0	40	ACAB	
O=C(O)CCNC1CCCC1	21951172	MWKAFAOTXUBGKV-UHFFFAOYSA-N	157.213	0.993	0	40	ACAB	in-vitro
O=C(O)CSc1nncs1	22202718	DZXGDEPWZLFUEA-UHFFFAOYSA-N	176.222	0.715	0	40	ACAB	in-vitro
C[C@H]1CC[C@H]2NCCN[C@H]2C1	22579103	GMSZNXUWXJEGNT-YIZRAAEISA-N	154.257	0.736	0	40	ACAB	
O=C(O)CC[C@@H]1CCC(=O)NC1	32914984	XHJGXWZMEWCGKP-LURJTMIESA-N	171.196	0.377	0	40	ACAB	
O=C1N[C@H](c2ccccc2)[C@H]1O	34370193	FBZSDKXFQUKDLD-HTQZYQBOSA-N	163.176	0.218	0	40	ACAB	
C[C@H]1CC[C@H](C)C(=O)N1	34370381	VYWOCYQKOFMHKF-WDSKDSINSA-N	127.187	0.921	0	40	ACAB	
COCCSc1nsc(N)n1	35316201	OCUXQJRQJBTIBL-UHFFFAOYSA-N	191.281	0.859	0	40	ACAB	
NC[C@@H](n1cccn1)C(F)(F)F	37169731	LOJZGVKHBJWXMS-RXMQYKEDSA-N	179.145	0.945	0	40	ACAB	
CNC1(C(N)=O)CCCCCC1	37869781	BXFNRMLJZMQCPG-UHFFFAOYSA-N	170.256	0.784	0	40	ACAB	
COC(=O)[C@H](O)[C@H]1CCCCC1=O	38312529	LUCPXGZDATXHHD-POYBYMJQSA-N	186.207	0.280	0	40	ACAB	
N[C@@H]1CCCCCC1=O	39427093	AGGSGTDKCCRCNB-ZCFIWIBFSA-N	127.187	0.847	0	40	ACAB	in-vitro
Cc1cc(N)n2nccc2n1	40442717	MCNGFYXMIRHJEO-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
Cc1ccc(OCC(=O)O)nn1	43830442	YHAVUYXOLCRZTO-UHFFFAOYSA-N	168.152	0.248	0	40	ACAB	
COC(=O)CC(=O)c1cnc(C)cn1	48623145	ZOQSMLUSDNWZOD-UHFFFAOYSA-N	194.190	0.531	0	40	ACAB	
CC(=O)[C@H](C)S(C)(=O)=O	54929911	MJYQEZPRSQWMAO-YFKPBYRVSA-N	150.199	0.009	0	40	ACAB	
Cc1cccnc1CN1CC[C@@H](N)C1	70557995	XJFNSNGIDUUKSN-SNVBAGLBSA-N	191.278	0.923	0	40	ACAB	
C[C@@H]1C[C@H]1CN1CCCNCC1	72209959	UFTQHKQJHVWNQM-ZJUUUORDSA-N	168.284	0.938	0	40	ACAB	
O=C(O)c1cccc([C@@H](O)C(=O)O)c1	76163389	GWFJBWGZYJEJRS-SSDOTTSWSA-N	196.158	0.503	0	40	ACAB	
C[C@H]1CC[C@@H](C(=O)O)NC1	104619264	JYWQLXDCNQQXGO-WDSKDSINSA-N	143.186	0.459	0	40	ACAB	
COC(=O)[C@]1(C)CCCOC1	165664201	LMLPUMDIABHGIG-MRVPVSSYSA-N	158.197	0.976	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@H]1[C@@H](O)C2	242688157	VHNIZIZEEWIZLK-XAMCCFCMSA-N	170.208	0.566	0	40	ACAB	
Oc1cnc(CF)cc1O	253536335	NFUVHBJPGNNDNC-UHFFFAOYSA-N	143.117	0.962	0	40	ACAB	
COC(=O)[C@H]1CC12CCN(C)CC2	261107081	CLILHEWSFIAVQE-MRVPVSSYSA-N	183.251	0.891	0	40	ACAB	
Cn1nc(-c2ccccn2)n(C)c1=O	585651578	QNMIUXBILVTORT-UHFFFAOYSA-N	190.206	0.181	0	40	ACAB	
CC(=O)N1C2CCC1(CN)CC2	642877126	GKENQKJEWGXRHI-UHFFFAOYSA-N	168.240	0.489	0	40	ACAB	
Cc1cncc(N2CCC[C@H](O)C2)n1	680330904	BKPKBZQRVOLRSC-VIFPVBQESA-N	193.250	0.746	0	40	ACAB	
CNc1nc(Cl)nc(NC)n1	1592073	JSAYULRNXVSYHK-UHFFFAOYSA-N	173.607	0.608	0	40	ACAB	
O=C1OCC[C@@H]1C(=O)c1cccnc1	2389560	NVHJLYJXRFFCQV-MRVPVSSYSA-N	191.186	0.827	0	40	ACAB	in-vitro
CN(C)C[C@@H]1[C@@H](O)[C@H]2CC[C@@H]1C2	4897475	FTOJIFOWSQQBMX-KATARQTJSA-N	169.268	0.955	0	40	ACAB	
CC1(C)O[C@@H]1C(=O)O	5067163	XAFLWKZCTIXPPU-GSVOUGTGSA-N	116.116	0.248	0	40	ACAB	
C[C@H](NC(=O)c1ccncc1)C(=O)O	6467839	DYXRSQPSAHILRE-LURJTMIESA-N	194.190	0.285	0	40	ACAB	in-vitro
C1S[C@@H]2CN[C@H]1C2	12362980	LTQBUWVDIKUNHJ-WHFBIAKZSA-N	115.201	0.464	0	40	ACAB	
CC[C@H](C)[C@H](N)C(=O)N(C)C	13529487	BBURRWZXFUJMSZ-BQBZGAKWSA-N	158.245	0.448	0	40	ACAB	in-vitro
Cc1ncc2c(O)ncnc2n1	16977279	UVSVQMRTTNIEEM-UHFFFAOYSA-N	162.152	0.434	0	40	ACAB	
N[C@H]1CCc2nccn2C1	18554784	DMGFKLHPPROGNY-LURJTMIESA-N	137.186	0.157	0	40	ACAB	in-vitro
CCCCN1CN=C(NC#N)NC1	19329621	XTVATQPSDLEFCP-UHFFFAOYSA-N	181.243	0.033	0	40	ACAB	
CCCN(CCC)C(=O)CNC	19424177	NJCFYJXPDSCLAK-UHFFFAOYSA-N	172.272	0.854	0	40	ACAB	
O=C(O)Cc1nnc2n1CCCCC2	20216396	HSOBOVWQIZZTEJ-UHFFFAOYSA-N	195.222	0.632	0	40	ACAB	
CNS(=O)(=O)c1cccc(C)c1	22214596	IGJVRTGOWHNMOJ-UHFFFAOYSA-N	185.248	0.903	0	40	ACAB	
CNc1n[nH]c(=S)n1C	33845368	WQXBKBNJPDDNAE-UHFFFAOYSA-N	144.203	0.519	0	40	ACAB	
O[C@@H]1CCCC[C@H]1N1CCOCC1	34161435	VRWZNEVHNNIRKP-NXEZZACHSA-N	185.267	0.622	0	40	ACAB	
C=CC(=O)NC1CCN(C(C)=O)CC1	37012235	DUHLJTDEVAXCOQ-UHFFFAOYSA-N	196.250	0.300	0	40	ACAB	
CC[C@@](N)(C(N)=O)C(C)C	37941142	VQRGIKOEKZMKNF-ZETCQYMHSA-N	144.218	0.235	0	40	ACAB	in-vitro
O=C1CNCCN1c1cccnc1	39114039	LCLQIOFEFBAKAH-UHFFFAOYSA-N	177.207	0.018	0	40	ACAB	in-vitro
CC(C)[C@H](O)CCO	39333295	DCBLTYZAUIEBCX-ZCFIWIBFSA-N	118.176	0.386	0	40	ACAB	in-vitro
Nc1nc(C2CCC(N)CC2)n[nH]1	41050626	VKBMFAZUPSFFPQ-UHFFFAOYSA-N	181.243	0.372	0	40	ACAB	in-vitro
O=C1Cc2c(C(=O)O)ccnc2N1	44712583	KLFGKBLJFXZSJO-UHFFFAOYSA-N	178.147	0.274	0	40	ACAB	
CS(=O)(=O)[C@H]1CCCC1=O	47844991	LMJFZVZRSUHVGT-LURJTMIESA-N	162.210	0.153	0	40	ACAB	in-vitro
CCn1ncnc1C1CCNCC1	54498874	ZXLQXQLKXDGRFL-UHFFFAOYSA-N	180.255	0.765	0	40	ACAB	
COC(=O)CC(=O)c1cncnc1	75085838	MXYDMXDJXUEFBA-UHFFFAOYSA-N	180.163	0.222	0	40	ACAB	in-vitro
NCCn1ccc2cccnc21	82405039	APMLPUDURDVGTF-UHFFFAOYSA-N	161.208	0.995	0	40	ACAB	
Cc1nc(C(=O)O)oc1C	82410131	NMTLPEBBGGPJQP-UHFFFAOYSA-N	141.126	0.990	0	40	ACAB	in-vitro
CC(C)(O)CNc1cc(N)ccn1	83461597	GZIQHUCQRGBGBE-UHFFFAOYSA-N	181.239	0.847	0	40	ACAB	in-vitro
CNC1(CCO)CCC1	88117617	HPVADZZJBGIOSB-UHFFFAOYSA-N	129.203	0.511	0	40	ACAB	
O=c1c2cn[nH]c2nc2n1CCCC2	96530732	XBAYGMQIZSIFQO-UHFFFAOYSA-N	190.206	0.456	0	40	ACAB	
COCCn1ccc(N)cc1=O	98214001	WITQMTUBUJHVSW-UHFFFAOYSA-N	168.196	0.077	0	40	ACAB	
NCCCN1C[C@@H]2C=C[C@@H]1C2	100302290	CWOKESWBVNYYBX-RKDXNWHRSA-N	152.241	0.596	0	40	ACAB	
CC(C)(O)Cn1cc(N)cn1	107118034	WJLKJRCGDXKJDQ-UHFFFAOYSA-N	155.201	0.236	0	40	ACAB	
c1cn(CC[C@@H]2CCCCN2)nn1	108293067	UGFTZTLNNZMPOE-VIFPVBQESA-N	180.255	0.810	0	40	ACAB	
NCC(CN)C(F)(F)F	216588445	FLFFBJTUSOVLPW-UHFFFAOYSA-N	142.124	0.082	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@H]31	225629313	JSISJOWGBCKCEN-AZEWMMITSA-N	166.176	0.240	0	40	ACAB	
Cc1nnc(SCC(N)=O)s1	1013247	FMGRTVWUDQXNPV-UHFFFAOYSA-N	189.265	0.424	0	40	ACAB	
O=C(O)COC(F)F	5112772	DFUYDBNOCSKWJZ-UHFFFAOYSA-N	126.058	0.310	0	40	ACAB	in-vitro
O=C(CN1CCCC1)N1CCCC1	6690998	OPNOEGDSEGKJMY-UHFFFAOYSA-N	182.267	0.705	0	40	ACAB	
CNCCC1CCNCC1	15423963	UEVPXWVZFSQUKS-UHFFFAOYSA-N	142.246	0.596	0	40	ACAB	
C[C@@H]1CCCCN1C(=O)CCN	19262122	XOLCLLAEGSANBM-MRVPVSSYSA-N	170.256	0.736	0	40	ACAB	in-vitro
Nc1nc(-c2ccccn2)n[nH]1	19395562	VPTQEOQBSABCKV-UHFFFAOYSA-N	161.168	0.449	0	40	ACAB	in-vitro
O=C(NC1CCCC1)[C@H]1CCCN1	19413024	KJVQYUFCITWYMX-SECBINFHSA-N	182.267	0.797	0	40	ACAB	
C[C@](O)(CN)Cc1ccco1	19684311	LOFSZQHFXQSWFJ-MRVPVSSYSA-N	155.197	0.532	0	40	ACAB	
CNC[C@H](O)COCCOC(C)C	19864943	FUHULVUERYRKSJ-VIFPVBQESA-N	191.271	0.008	0	40	ACAB	in-vitro
OCCCNc1ccncc1	21801695	BPEXRVODEMJKPI-UHFFFAOYSA-N	152.197	0.876	0	40	ACAB	in-vitro
CC(C)OC(=O)CC(N)=S	21967255	UQUXDPDNKFPACW-UHFFFAOYSA-N	161.226	0.614	0	40	ACAB	in-vitro
C[C@@H]1CCNC[C@@H]1CC(=O)O	21986780	UUKHLEXOKMKFMK-RQJHMYQMSA-N	157.213	0.707	0	40	ACAB	
O=C(O)CNC(=O)c1ccoc1	22145140	YRFHPHVTCBZHGL-UHFFFAOYSA-N	169.136	0.094	0	40	ACAB	
CCN1CCC(OCCCN)CC1	32919549	KIGCFAHOENIXCU-UHFFFAOYSA-N	186.299	0.836	0	40	ACAB	in-vitro
O=C1CC[C@H]2C(=O)CCC[C@@H]2N1	34086103	HFEFQDQYSAAVJY-RQJHMYQMSA-N	167.208	0.634	0	40	ACAB	
CNCc1cc(-c2ccn(C)n2)on1	35655534	DGOWLLIBXXOHSF-UHFFFAOYSA-N	192.222	0.795	0	40	ACAB	
O=C(O)c1cnn(-c2ncccn2)c1	35728327	IPLDZENGFJONBV-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
C=CC(=O)N1CCOC(C)(C)C1	36335075	TZASZSLMQDGHMY-UHFFFAOYSA-N	169.224	0.810	0	40	ACAB	
CCN(C(C)=O)C1CCNCC1	37653818	OCERHFVIXWVCFP-UHFFFAOYSA-N	170.256	0.607	0	40	ACAB	
CNC(=O)NCCc1ccccn1	38416173	YOWPQETUOKAANB-UHFFFAOYSA-N	179.223	0.553	0	40	ACAB	
CCCNC(=O)N1CCC1	39064144	RNYZUAVMIQDVFN-UHFFFAOYSA-N	142.202	0.812	0	40	ACAB	in-vitro
CN[C@H]1COC[C@@H]1N1CCCC1	40447846	PRWDZAOFJLOZAC-IUCAKERBSA-N	170.256	0.069	0	40	ACAB	
CC(C)CC(=O)O[C@H]1CCNC1	42769156	IYOSFGJBPQDELE-QMMMGPOBSA-N	171.240	0.938	0	40	ACAB	
C1CNC[C@@H](NC2CC2)C1	43323581	ZMIGJHHQCUHNJJ-QMMMGPOBSA-N	140.230	0.490	0	40	ACAB	
OC1CCN(c2cccnn2)CC1	52831721	RCRQICJWNOGCOC-UHFFFAOYSA-N	179.223	0.438	0	40	ACAB	in-vitro
Cc1ccc([C@@H]2CNC[C@@H]2C(=O)O)o1	68949909	PDYLVQVUSMVRCI-SFYZADRCSA-N	195.218	0.976	0	40	ACAB	
COCCOc1cnc(C(=O)O)cn1	70582543	VCAZYWLOBFNPML-UHFFFAOYSA-N	198.178	0.200	0	40	ACAB	
CC[C@H](N)C[C@H](C)CO	71790812	SBJSMWHMOBKEDA-BQBZGAKWSA-N	131.219	0.742	0	40	ACAB	in-vitro
C[C@@H]1N[C@H](C(=O)O)[C@H](C)[C@H]1[C@@H](C)O	72210482	OUGUROIBXKNTGI-UOLFYFMNSA-N	187.239	0.064	0	40	ACAB	
CN1CCC(C(=O)NC2CC2)CC1	74707279	OBLXIAMIGZDGJW-UHFFFAOYSA-N	182.267	0.607	0	40	ACAB	
CN(CCN)C[C@@H]1CCCN(C)C1	79406140	FKJWDDCLSLKHIG-SNVBAGLBSA-N	185.315	0.219	0	40	ACAB	
NCC(=O)CC1CC1	82411794	YOQFMSBXAJNJJA-UHFFFAOYSA-N	113.160	0.314	0	40	ACAB	
CCc1ncc(CCC(=O)O)c(=O)[nH]1	83281047	MDNUOSAHFAYCLI-UHFFFAOYSA-N	196.206	0.350	0	40	ACAB	
C[C@H]1CNC[C@@]2(CCCOC2)O1	83471629	WECVITHMQNGXJT-DTWKUNHWSA-N	171.240	0.544	0	40	ACAB	in-vitro
CN1CC[C@@H](O)[C@H](F)C1	84309089	HYJMPMKNCACNOC-PHDIDXHHSA-N	133.166	0.021	0	40	ACAB	
Cn1cc(C(=O)O)cc(Cl)c1=O	95097991	VXYVQDKECZFHDI-UHFFFAOYSA-N	187.582	0.737	0	40	ACAB	
CCCOC(=O)[C@H](C)N	96347257	GSMUZACKUHJQDP-YFKPBYRVSA-N	131.175	0.287	0	40	ACAB	
C[C@H]([C@H](O)C1CC1)S(C)(=O)=O	96519369	LDZFVEVFPCSESG-VDTYLAMSSA-N	178.253	0.190	0	40	ACAB	
Cn1cc(CC(=O)O)c(Cl)n1	107250123	QJBMFOUJBDRXJB-UHFFFAOYSA-N	174.587	0.701	0	40	ACAB	in-vitro
CC(C)[C@H](N)Cn1nccn1	169726483	RTISDJBAIXCGFT-SSDOTTSWSA-N	154.217	0.261	0	40	ACAB	
C[C@@H]1C[C@@](C)(CO)CC1=O	217889597	ZZGFLLWTXPLCPW-HTRCEHHLSA-N	142.198	0.984	0	40	ACAB	
COC1CN(c2cc(C)ncn2)C1	307596067	LYNAQSLYSVEQPG-UHFFFAOYSA-N	179.223	0.620	0	40	ACAB	
Fc1cnc(O[C@@H]2CCOC2)nc1	585651729	PNRWCUZKNIAFPJ-SSDOTTSWSA-N	184.170	0.783	0	40	ACAB	
CCCCn1nc(C(=O)O)ccc1=O	2352739	HPYLRCBYUYKMLK-UHFFFAOYSA-N	196.206	0.742	0	40	ACAB	
COc1ccc([C@H](CN)C(=O)O)cc1	2586082	CARIUONFSONQNP-VIFPVBQESA-N	195.218	0.822	0	40	ACAB	
C[C@@H](N)c1ccc(C(=O)O)o1	4487007	JMOQQZJEIWEKMY-SCSAIBSYSA-N	155.153	0.998	0	40	ACAB	
O=C(O)[C@@H]1C(=O)O[C@H]2CCCC[C@@H]21	4742580	VYXVINFEYFUPHJ-LYFYHCNISA-N	184.191	0.803	0	40	ACAB	
Cc1cccc(NC(=O)[C@H](C)N)n1	11805352	VMAWWBHCCDMQMC-ZETCQYMHSA-N	179.223	0.676	0	40	ACAB	
CCCC[n+]1cc(=N)o[nH]1	15962371	DMEPJTJZXOFNRN-UHFFFAOYSA-N	142.182	0.175	0	40	ACAB	
Cc1oncc1C(=O)N1CCNCC1	20285741	RYCFEBKTXIVOSM-UHFFFAOYSA-N	195.222	0.028	0	40	ACAB	in-vitro
O=C(O)[C@@]1(C(F)(F)F)CCNC1	25336417	VEUBBZBEISLEIY-RXMQYKEDSA-N	183.129	0.613	0	40	ACAB	
CCc1cc(O)cc(=O)[nH]1	34300929	AWNJDYBSAMGSGO-UHFFFAOYSA-N	139.154	0.643	0	40	ACAB	
CCOC(=O)C[C@@H](O)C1CC1	34528112	OCPBHCDHXMXFQW-SSDOTTSWSA-N	158.197	0.711	0	40	ACAB	in-vitro
Cc1ccccc1CN(C)C(=O)CN	35132951	VBEUPOFYIPLGSS-UHFFFAOYSA-N	192.262	0.912	0	40	ACAB	
C[C@H]1C[C@H](O)/C=C/[C@H](O)/C=C\C(=O)O1	35458091	MKPZLFSGCUYQEY-YIYNDRPXSA-N	198.218	0.156	0	40	ACAB	biogenic,in-vitro
C[C@@H](C1CC1)N1C[C@H](C(=O)O)CC1=O	35732605	XUFYOGMNCYGKGE-POYBYMJQSA-N	197.234	0.718	0	40	ACAB	
O[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]2O	37263080	ZAQZPNNBRRVLSI-ULAWRXDQSA-N	142.198	0.528	0	40	ACAB	
Cn1ccc(F)n1	39234723	AYEPFBZMLHFDRM-UHFFFAOYSA-N	100.096	0.559	0	40	ACAB	
CC(=O)c1c(O)nc2ncccn12	40175431	ZYVJATUCGNSCOE-UHFFFAOYSA-N	177.163	0.638	0	40	ACAB	
O=C(O)c1[nH]cc(F)c1F	45795825	ROPLWPKNISNOGV-UHFFFAOYSA-N	147.080	0.991	0	40	ACAB	
CC(C)N(CCO)Cc1cnccn1	50103857	WPTSNUXEGUFLJD-UHFFFAOYSA-N	195.266	0.679	0	40	ACAB	
NNC[C@@H]1CCSC1	69981673	NLYGJSAPYWMARP-YFKPBYRVSA-N	132.232	0.203	0	40	ACAB	in-vitro
O[C@@]1(C(F)F)CCCNC1	82164450	GLTKXROZFAJDFJ-LURJTMIESA-N	151.156	0.366	0	40	ACAB	
O=C(NC1CC1)c1cnco1	82298957	VJJKJRGEWUYLPI-UHFFFAOYSA-N	152.153	0.567	0	40	ACAB	
CC(C)NC1(C(=O)O)CC1	83833668	GHZUDCZXFIDJIC-UHFFFAOYSA-N	143.186	0.602	0	40	ACAB	
O=C(O)c1cncn1C1CCOCC1	84304940	JUONTOOPVYWEAI-UHFFFAOYSA-N	196.206	0.933	0	40	ACAB	
CCCOc1ncncc1N	86926686	FUOKKWVWQISCNG-UHFFFAOYSA-N	153.185	0.848	0	40	ACAB	
NCC1CCC2(CCC(=O)N2)CC1	91305523	QCYIGDHZNNHBST-UHFFFAOYSA-N	182.267	0.784	0	40	ACAB	
C1C[C@H](N2CCC3(CC2)COC3)CO1	96051237	OVODBTSEWGKOJP-JTQLQIEISA-N	197.278	0.888	0	40	ACAB	
C1CC(N2C[C@H]3CCN[C@H]3C2)C1	96054106	MURFQEKIWZPHCD-SCZZXKLOSA-N	166.268	0.833	0	40	ACAB	
CO[C@H]1[C@H](CO)C1(C)C	96509572	ZVCCFCGRBGACDR-WDSKDSINSA-N	130.187	0.650	0	40	ACAB	
N[C@@H]1Oc2ccc(CCO)cc2O1	98180664	HCGRAOSBMJKYBS-SECBINFHSA-N	181.191	0.235	0	40	ACAB	
COC(=O)[C@@]1(F)C[C@H]2CC[C@H]1O2	102232573	MRRQSDJSGJQSJE-ATRFCDNQSA-N	174.171	0.819	0	40	ACAB	
O[C@H]1[C@@H]2[C@@H]3C[C@H]4[C@H]2S[C@H]2[C@@H]1[C@H]3[C@H]42	104276110	MQOQCAIOFDSDDH-YMYDPTGOSA-N	180.272	0.973	0	40	ACAB	
COC(=O)C[C@@H]1C[C@@H](O)C1(C)C	196116518	QCCZUZKJPLGYCO-NKWVEPMBSA-N	172.224	0.957	0	40	ACAB	
CCCN1C(=O)[C@@H](CN)CC[C@H]1C	217544280	KYRIYKPBINYMAE-RKDXNWHRSA-N	184.283	0.982	0	40	ACAB	
CNC(=O)C1C[C@H]2CCC[C@H](C1)C2O	217600852	SWFRKIRTOKWFSU-LGUIWLBCSA-N	197.278	0.920	0	40	ACAB	
CC(C)[C@H]1C[C@H](O)[C@@H](C)N1	217870933	WMPXZLYSZSKPML-PRJMDXOYSA-N	143.230	0.754	0	40	ACAB	
Cc1nccc(N[C@H]2CC[C@@H]2O)n1	585298245	RRUHMZZQHSFBCF-YUMQZZPRSA-N	179.223	0.720	0	40	ACAB	
C[C@@H]1CN(CC2(O)CCC2)C[C@@H](C)N1	691315913	JWKRSMSMBFOLSE-NXEZZACHSA-N	198.310	0.584	0	40	ACAB	
Nc1nccc2c1CC[C@@H]2N	1542984489	WQQDXDGGJBEHPA-ZETCQYMHSA-N	149.197	0.610	0	40	ACAB	
COc1ccccc1OCC(N)=O	128275	SWSQFEAWQBOBAI-UHFFFAOYSA-N	181.191	0.559	0	40	ACAB	
CSc1nc(N)nc2c1ncn2C	1669586	JSZRTOHSZPQKJZ-UHFFFAOYSA-N	195.251	0.667	0	40	ACAB	
O=C1N[C@H](O)c2ccccc2O1	1851952	VKDPWSRLHGLVEX-SSDOTTSWSA-N	165.148	0.780	0	40	ACAB	
C[C@@H]1C[C@@H](CN)C[C@H](CO)C1	4713439	OCRWQOBBCGSFAT-IWSPIJDZSA-N	157.257	0.990	0	40	ACAB	
Nn1cnc2sccc2c1=O	7978501	VQICVMPAIFHFOT-UHFFFAOYSA-N	167.193	0.172	0	40	ACAB	in-vitro
C[C@H]1Cc2ccccc2N1CC(N)=O	12536771	RWWPVQIFIGFHLA-QMMMGPOBSA-N	190.246	0.923	0	40	ACAB	
O=C(C[C@H](O)C(=O)O)c1ccccc1	13531941	COFAOIWBTJSSPD-VIFPVBQESA-N	194.186	0.705	0	40	ACAB	in-vitro
CNCCOCC1CC1	14628596	WQOCFOHQTOIOHF-UHFFFAOYSA-N	129.203	0.632	0	40	ACAB	
O=C(NC1CC1)[C@H]1CCCN1	19410195	CWWHDEBHSXGQHY-SSDOTTSWSA-N	154.213	0.017	0	40	ACAB	in-vitro
NC(=S)c1cccnc1N	19426153	DXTFWTHGGXGSCN-UHFFFAOYSA-N	153.210	0.298	0	40	ACAB	in-vitro
OCCCN[C@H]1CCSC1	20187803	AMBHMLDGFGXCPY-ZETCQYMHSA-N	161.270	0.464	0	40	ACAB	
COC(=O)CN1CCCCCC1=O	20297304	DUYPCKHEAFAFHY-UHFFFAOYSA-N	185.223	0.562	0	40	ACAB	
Cn1cc(CNc2ccn(C)n2)cn1	20350896	VAZVVRDYPFHOEA-UHFFFAOYSA-N	191.238	0.766	0	40	ACAB	
COC(=O)COCC(F)(F)F	20431374	OJCLWGJVTBMCFT-UHFFFAOYSA-N	172.102	0.738	0	40	ACAB	
Cn1cnc2c1CNCC2	26057021	ZLEYOATWOLMVOE-UHFFFAOYSA-N	137.186	0.066	0	40	ACAB	in-vitro
NC(=O)CCOc1ccccc1	32016282	JUJFUNIPPVHBID-UHFFFAOYSA-N	165.192	0.941	0	40	ACAB	
O=C1CS(=O)(=O)Cc2ccccc21	32168962	WZCXMBLDKALJTK-UHFFFAOYSA-N	196.227	0.798	0	40	ACAB	in-vitro
CCCCNO	34115097	SWTFBLUIBHXOAH-UHFFFAOYSA-N	89.138	0.765	0	40	ACAB	
CCN[C@@H](CC)C(=O)O	34627047	PRXQQZUWYABUCX-YFKPBYRVSA-N	131.175	0.459	0	40	ACAB	
NC[C@H](N)c1ccccc1F	35677016	PETLREGFPCLNGW-QMMMGPOBSA-N	154.188	0.784	0	40	ACAB	
C[C@H]1C[C@@H](C)CNC1=O	39120553	JLBSALKQZIWAFD-RITPCOANSA-N	127.187	0.779	0	40	ACAB	
O=C(OC[C@H]1CCNC1)C1CC1	42769218	ASBCOKOKNJIWIP-ZETCQYMHSA-N	169.224	0.549	0	40	ACAB	
OCCNCCOCC(F)(F)F	49310949	JQRPNKCHJZXTQH-UHFFFAOYSA-N	187.161	0.147	0	40	ACAB	in-vitro
COc1ccc2c(c1)C(=O)[C@H](N)C2	57935992	IMRBJGOWDUHVOJ-SECBINFHSA-N	177.203	0.761	0	40	ACAB	
O=C(c1ccccc1)N1CC(O)C1	60097337	MQPNDHHRMVRTCE-UHFFFAOYSA-N	177.203	0.503	0	40	ACAB	in-vitro
N[C@H]1Cc2ccncc2C1	60285008	XJVKOWFKLZEZKH-QMMMGPOBSA-N	134.182	0.508	0	40	ACAB	
O=C(O)[C@H]1CNC[C@@H]1C1CC1	68949887	FVSSNRDCBCSLGC-RQJHMYQMSA-N	155.197	0.317	0	40	ACAB	
Cc1nn(C)c2nc(C(=O)O)ccc12	70162386	RMHVKUAVGSFBTE-UHFFFAOYSA-N	191.190	0.975	0	40	ACAB	in-vitro
CNc1cc(C)nc(C2CNC2)n1	72344182	IDUHFZHCUBYGLE-UHFFFAOYSA-N	178.239	0.514	0	40	ACAB	
O[C@@H]1CCNCC12CCC2	82409919	SSQZBCHWYBTUCV-SSDOTTSWSA-N	141.214	0.511	0	40	ACAB	
Cc1nc([C@H](C)N)nn1C	82410203	OOMDQMIBIFEEHY-BYPYZUCNSA-N	140.190	0.143	0	40	ACAB	
COc1cc(C(=O)O)cnc1F	90411475	FXENTBGIBJEEGH-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	
COC(=O)COC(F)(F)F	91251951	YHRXNEBBBAMXSK-UHFFFAOYSA-N	158.075	0.696	0	40	ACAB	
OCC1(CO)C[C@H]2C=C[C@H]1C2	100005111	DSHXMENPUICESR-YUMQZZPRSA-N	154.209	0.553	0	40	ACAB	in-vitro
O=C1NC(=O)[C@@H]2CC(Cl)=CC[C@@H]12	100681279	YPANFBQXIBCTJS-PHDIDXHHSA-N	185.610	0.792	0	40	ACAB	
O=C(O)[C@@H]1CCC[C@H](CO)C1	107119034	HUBFEJLVQNDNKY-NKWVEPMBSA-N	158.197	0.870	0	40	ACAB	
CC(=O)[C@H]1C[C@@H](F)CN1C	200358047	UUEPTSRPKLYKNS-RNFRBKRXSA-N	145.177	0.618	0	40	ACAB	
CCc1cnc2c(=O)[nH]ncc2n1	218919026	DUPAXWCEILVRPC-UHFFFAOYSA-N	176.179	0.276	0	40	ACAB	
NCC12CCC(O)(CC1)C2	1772820971	WZAAYXULNACDOX-UHFFFAOYSA-N	141.214	0.640	0	40	ACAB	
CC=C[C@@H](C)O	1857791634	GJYMQFMQRRNLCY-RXMQYKEDSA-N	86.134	0.943	0	40	ACAB	
Cc1nc2c(C(N)=O)cccc2[nH]1	6559	JCMGIFLIMIXLTP-UHFFFAOYSA-N	175.191	0.970	0	40	ACAB	
CC(=O)OCCCCOC(N)=O	1609024	CKNFXJHJJIDQBU-UHFFFAOYSA-N	175.184	0.425	0	40	ACAB	
CN(C)CC(CN(C)C)C(=O)C1CC1	1651882	PEFZPXJYZOSEFE-UHFFFAOYSA-N	198.310	0.705	0	40	ACAB	
NCCCNC(=O)c1ccccc1	1676319	AOGPUGLWMPUQQZ-UHFFFAOYSA-N	178.235	0.765	0	40	ACAB	in-vitro
Nc1ncnc(N)c1N=O	4558794	XOUCPTSENBHIRW-UHFFFAOYSA-N	139.118	0.039	0	40	ACAB	
C[C@H](CSCCO)SCCO	5532467	CHXNAPONCKOVJP-SSDOTTSWSA-N	196.337	0.826	0	40	ACAB	
C[C@@H]1CCC[C@@H]1[C@H](N)C(=O)O	6409538	LWJMUVKUZWQFOY-VQVTYTSYSA-N	157.213	0.835	0	40	ACAB	
CNCc1ccc(C(=O)O)o1	8729685	BAOJUFKZZRDRNL-UHFFFAOYSA-N	155.153	0.697	0	40	ACAB	
CCC(CC)C(=O)NCC(=O)O	11888607	WYBPOIJTBSCBSH-UHFFFAOYSA-N	173.212	0.623	0	40	ACAB	in-vitro
CC(=O)Nc1c[nH]cn1	13354640	GKFMAGUWGRNGIW-UHFFFAOYSA-N	125.131	0.368	0	40	ACAB	
CNC(=O)[C@@H](O)c1ccccc1	14502844	MXAUJGXTIIVWRS-QMMMGPOBSA-N	165.192	0.466	0	40	ACAB	
CCOC(=O)[C@@H]1CCNC[C@H]1C	16697918	PXBYFCRSEFPAKW-HTQZYQBOSA-N	171.240	0.795	0	40	ACAB	in-vitro
C[C@@H]1CNc2ccnn2C1	18554877	ZDLMVHIUOSXNGN-ZCFIWIBFSA-N	137.186	0.945	0	40	ACAB	
CCNC(=O)C[C@H]1CCCCN1	20597480	DXSIWZMPELQDJX-MRVPVSSYSA-N	170.256	0.655	0	40	ACAB	in-vitro
O=c1oc2cc(O)ccc2nc1O	26641076	LXWXFKYFMODNMK-UHFFFAOYSA-N	179.131	0.599	0	40	ACAB	
CCn1cnc2ccc(N)cc2c1=O	35328437	NVDSESSQTFBPIE-UHFFFAOYSA-N	189.218	0.999	0	40	ACAB	
N[C@@H]1CC(=O)N(CC(F)(F)F)C1	35679811	KNHGCHDBFYADSW-SCSAIBSYSA-N	182.145	0.108	0	40	ACAB	in-vitro
COC(=O)N(C)CCCC(=O)O	36925034	ITGQKWNOLNWCKZ-UHFFFAOYSA-N	175.184	0.549	0	40	ACAB	in-vitro
CC[C@H](C)N(C)CCN	37109523	BKUIZZSXNHURBW-ZETCQYMHSA-N	130.235	0.675	0	40	ACAB	in-vitro
C[C@@H](O)CN1CCCN(C)CC1	37693787	JYYZLOILTFDDRF-SECBINFHSA-N	172.272	0.005	0	40	ACAB	
CN1CCC(NCC(F)F)CC1	37755873	JYJJBMQMTNTHKY-UHFFFAOYSA-N	178.226	0.935	0	40	ACAB	
CCOC(=O)CN(CC)C(=O)C1CC1	38016031	FVJDIUVIRVXVSQ-UHFFFAOYSA-N	199.250	0.808	0	40	ACAB	
Nc1cnc(NC2CC2)nc1	40455228	SMIDYQTWMPBFDM-UHFFFAOYSA-N	150.185	0.633	0	40	ACAB	
C[C@@H](C[S@@](C)=O)C(=O)O	40960405	GMUYWEFEKTWXQE-IGJIYHIXSA-N	150.199	0.086	0	40	ACAB	in-vitro
Cc1nc(C)n(C[C@@H]2CCCNC2)n1	43472194	ANUYVQZAPFNGTA-SNVBAGLBSA-N	194.282	0.895	0	40	ACAB	in-vitro
c1ncn(C[C@@H]2CCCCN2)n1	43494210	RYHAXZZMCHTQKU-QMMMGPOBSA-N	166.228	0.420	0	40	ACAB	in-vitro
CCCC1=NNC(S)=NN1	49474177	OGRDMKGTUWQTSZ-UHFFFAOYSA-N	158.230	0.494	0	40	ACAB	
CC(C)(O)CNC1CCC1	52209485	KGFVRWLDPOVWJF-UHFFFAOYSA-N	143.230	0.899	0	40	ACAB	
CN(C)[C@@H]1CC[C@@H](N)C1	71495211	JKGFHDQYKCAVBW-RNFRBKRXSA-N	128.219	0.428	0	40	ACAB	
c1cnc2c([C@@H]3CCNC3)n[nH]c2n1	72344144	LLHWHAQFTRRILM-ZCFIWIBFSA-N	189.222	0.430	0	40	ACAB	
OCCNCc1cnc(Cl)s1	79421953	SMNPZOYTHHYXFR-UHFFFAOYSA-N	192.671	0.878	0	40	ACAB	
O=C(O)[C@H]1CCN2CCC[C@@H]2C1	82401443	LJQAFSIKGCGMLS-JGVFFNPUSA-N	169.224	0.945	0	40	ACAB	
C[C@@H](C(=O)O)n1cnc(N)c1	82406791	OPXHYLMOBQOGOW-BYPYZUCNSA-N	155.157	0.111	0	40	ACAB	
C[C@@H](C(=O)O)[C@H]1CCOC1	82409233	MILXYGVGBFRIEW-RITPCOANSA-N	144.170	0.744	0	40	ACAB	
NC1(c2cocn2)CC1	82411574	WNVGHPMPARPTKY-UHFFFAOYSA-N	124.143	0.622	0	40	ACAB	
CCCCNC(=O)c1cnn(C)c1N	82697327	SHKZRYYZDDCCAN-UHFFFAOYSA-N	196.254	0.532	0	40	ACAB	
CCON1CCC(=O)CC1	91361854	VFXSILPHKIOISB-UHFFFAOYSA-N	143.186	0.603	0	40	ACAB	in-vitro
CCn1ncc(C=O)c1F	95098473	QFEBFLDYSBLNLY-UHFFFAOYSA-N	142.133	0.855	0	40	ACAB	
CCO[C@@H]1CC(=O)[C@H]1OC	95347792	KMEDOJXSKLWINH-RNFRBKRXSA-N	144.170	0.379	0	40	ACAB	
CC(C)CS(=O)(=O)C1CNC1	95908680	WMBAMORKIGEUMI-UHFFFAOYSA-N	177.269	0.029	0	40	ACAB	
CCSCN1COCN(C)C1=O	96675107	LVNUKYTWAFEACF-UHFFFAOYSA-N	190.268	0.996	0	40	ACAB	
NC1C[C@@H]2CCC[C@@H](C1)C2O	100426820	UZLFCMZBFKPCLW-MSIFESELSA-N	155.241	0.885	0	40	ACAB	
N[C@@H]1C[C@H]2CC[C@H]1[C@@H]2CC(=O)O	101926161	WYGVKCMTVYWSCK-ULAWRXDQSA-N	169.224	0.835	0	40	ACAB	
CCn1c(=O)[nH]c2ncnc(Cl)c21	115007323	FKMGLNYKCUEHNV-UHFFFAOYSA-N	198.613	0.793	0	40	ACAB	
CCNc1ccnnc1	168244605	BKLRUHXJKBGDME-UHFFFAOYSA-N	123.159	0.908	0	40	ACAB	
CC[Si](N(C)C)(N(C)C)N(C)C	195774682	FHBURLBCXNMPJX-UHFFFAOYSA-N	189.379	0.630	0	40	ACAB	
CCN[C@H]1CC[C@@H](C(=O)O)C1	217903439	IHNBQQTXVXVIGW-RQJHMYQMSA-N	157.213	0.849	0	40	ACAB	
c1ccc([C@@H]2CNCCOC2)nc1	256049629	ARJKXAPXRGCYOC-SECBINFHSA-N	178.235	0.785	0	40	ACAB	
Sc1ccc(-n2cccn2)nn1	409428780	OKCZRXXTPDAGBW-UHFFFAOYSA-N	178.220	0.951	0	40	ACAB	
Cc1nccnc1O[C@H]1CCOC1	585651462	NNIUAQWBGRTPLK-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
Nc1n[nH]c(SC(=O)O)n1	1554502540	IZIYVJMWHURJRV-UHFFFAOYSA-N	160.158	0.157	0	40	ACAB	
C[C]1CNC[C@H](C)O1	1560408811	NUHSACKVJGWUBR-YFKPBYRVSA-N	114.168	0.547	0	40	ACAB	
Oc1n[n+](-c2ccc(F)cc2)no1	51138	WPJXGWVHKCCEKG-UHFFFAOYSA-O	182.134	0.191	0	40	ACAB	
CCOC(=O)[C@@H]1SCC[C@]1(C)O	1639266	MWFFELQLOAOZSY-XPUUQOCRSA-N	190.264	0.806	0	40	ACAB	
CCC[C@](C)(O)CN	2042083	JSELUEZGSGRXKT-LURJTMIESA-N	117.192	0.496	0	40	ACAB	in-vitro
CS(=O)(=O)Nc1nccs1	3163275	YERQTUMWIDGYMQ-UHFFFAOYSA-N	178.238	0.515	0	40	ACAB	
C=CC(=O)O[C@H]1CCCO1	4794598	FEUIEHHLVZUGPB-ZETCQYMHSA-N	142.154	0.852	0	40	ACAB	
CCCC[C@H]1CC(=O)N[C@H]1C(=O)O	4897371	LIZIEVANDVAGMD-POYBYMJQSA-N	185.223	0.766	0	40	ACAB	
CS(=O)(=O)N1O[C@H]1c1ccccc1	5553130	MQLZOPXMXAGMJH-IENPIDJESA-N	199.231	0.892	0	40	ACAB	
CCC[C@@H](C)[C@H](N)C(=O)O	13355117	KWSUGULOZFMUDH-RITPCOANSA-N	145.202	0.835	0	40	ACAB	in-vitro
S=C(Nc1cnccn1)NC1CC1	13784822	OJYMSICDANERHJ-UHFFFAOYSA-N	194.263	0.925	0	40	ACAB	
C[C@H]1CN(C)C(=O)N1C	14989378	JJNFHWKVZWAKEB-YFKPBYRVSA-N	128.175	0.372	0	40	ACAB	
CCOC(=O)CCNC(C)C	15443525	BGEHOKVPALSAIX-UHFFFAOYSA-N	159.229	0.938	0	40	ACAB	in-vitro
NNC[C@@H](O)c1ccccc1	19167960	KSOOBHGJJYAGNP-MRVPVSSYSA-N	152.197	0.183	0	40	ACAB	
Cc1nonc1C=O	20446269	BOCWXHPOWMHHPR-UHFFFAOYSA-N	112.088	0.191	0	40	ACAB	in-vitro
CN1CCNc2nccnc21	20975087	URFGJRSVARWIAW-UHFFFAOYSA-N	150.185	0.338	0	40	ACAB	
O=c1cc(O)nc(-c2ccccn2)[nH]1	21303839	KYJMYKDNPYLJLR-UHFFFAOYSA-N	189.174	0.538	0	40	ACAB	
COC(=O)CNc1ccccn1	21786925	IROXMQZTWZZQLR-UHFFFAOYSA-N	166.180	0.667	0	40	ACAB	
Cc1c(CCN)cnn1C	26546325	YNTQEKWDMRIOLY-UHFFFAOYSA-N	139.202	0.230	0	40	ACAB	in-vitro
C[C@H]1CN(C[C@@H](C)O)C[C@H](C)O1	31343269	VTTSSRXYYVVNLI-VGMNWLOBSA-N	173.256	0.476	0	40	ACAB	
NCCC1OCCCO1	34300408	GOATYYIBQPEBFY-UHFFFAOYSA-N	131.175	0.098	0	40	ACAB	
Nc1[nH]c(=O)ccc1Br	34624090	IRLSARFYDLKHPS-UHFFFAOYSA-N	189.012	0.720	0	40	ACAB	
NCCN(CCO)Cc1ccccc1	38033157	YOFJIOSHKVCTJJ-UHFFFAOYSA-N	194.278	0.440	0	40	ACAB	
CCC(=O)O[C@H]1CCNC1	42768990	CZMQRPFNQOJFKU-LURJTMIESA-N	143.186	0.302	0	40	ACAB	
COC(=O)C[C@@H](C)C[C@@H](O)OC	44713481	WYFHZATUSQBEFK-BQBZGAKWSA-N	176.212	0.541	0	40	ACAB	
Cc1cc(C(=O)NC(C)C)nn1C	64556388	KNZSEFHVIYDGGB-UHFFFAOYSA-N	181.239	0.867	0	40	ACAB	
C[C@H](O)CCNCc1cnn(C)c1	78781733	BMZSHCJGZXDYHY-QMMMGPOBSA-N	183.255	0.281	0	40	ACAB	
Cn1cc(CN)c(-c2cccnc2)n1	82636117	NSTRMZFPXIBYNQ-UHFFFAOYSA-N	188.234	0.941	0	40	ACAB	
COc1ccc(CN)c(OC)n1	82853609	GSQDHXCFHMBVTK-UHFFFAOYSA-N	168.196	0.558	0	40	ACAB	in-vitro
COCCCn1cccc1CN	85581498	AIIJGMCCGDZPCG-UHFFFAOYSA-N	168.240	0.983	0	40	ACAB	
CCn1ccc(C2(N)CC2)n1	96509251	MDNKQCRWLGBXDK-UHFFFAOYSA-N	151.213	0.851	0	40	ACAB	
O=C(O)[C@H]1N[C@@H]2CC[C@@H]1C2	100032355	BMVVXSIHLQYXJJ-PBXRRBTRSA-N	141.170	0.212	0	40	ACAB	
O=C(O)CCc1c(O)occc1=O	100062180	GVWBCNMAGODRRI-UHFFFAOYSA-N	184.147	0.363	0	40	ACAB	biogenic,in-vitro
N[C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1(N)C3	100252389	CCZNQFWUNRMXSN-SVSWQMSJSA-N	166.268	0.851	0	40	ACAB	
Cn1nc([C@H]2CCCN2)cc1O	100652381	WZXYJMKSPAGAHR-ZCFIWIBFSA-N	167.212	0.550	0	40	ACAB	
COC(=O)CC[C@H]1CCNC(=O)CC1	217778759	KLCXJHGBZZTCNZ-QMMMGPOBSA-N	199.250	0.856	0	40	ACAB	
O[C@@H]1CCC[C@@H]1NC[C@H]1CCOC1	252458120	MCFGTXMTGXMAAL-KXUCPTDWSA-N	185.267	0.526	0	40	ACAB	
CC1(C)CCO[C@@H]1CNN	256050302	DOAGHFMMSIKPTM-ZCFIWIBFSA-N	144.218	0.265	0	40	ACAB	
CC1(C2(NS(C)(=O)=O)CC2)CC1	307000721	BRHIIFOCDGIBQO-UHFFFAOYSA-N	189.280	0.868	0	40	ACAB	
O=C1CC(C(=O)N2CC[C@H](CF)C2)C1	881671803	MRFNSUMVIMBWLH-SSDOTTSWSA-N	199.225	0.784	0	40	ACAB	
Cc1cnn(C[C@@H]2CC(=O)N(C)C2)c1	1775986030	QAVUDWSYTMLAII-SECBINFHSA-N	193.250	0.670	0	40	ACAB	
CCc1nnc(CC)n1N	122161	PLSFAHFBTFAYIR-UHFFFAOYSA-N	140.190	0.117	0	40	ACAB	in-vitro
O=C1NCCN1C(=O)c1ccco1	1079843	FLRAONWLUWVZBI-UHFFFAOYSA-N	180.163	0.445	0	40	ACAB	
CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C1=O	1564490	XLUAWXQORJEMBD-SFYZADRCSA-N	196.250	0.132	0	40	ACAB	biogenic,in-vitro
O=C(O)[C@H](O)c1cccs1	1602213	WPWZFAUHXAPBFF-RXMQYKEDSA-N	158.178	0.866	0	40	ACAB	
CCc1[nH]c(=O)[nH]c(=O)c1Cl	1689131	DPRBRTSBQKTHJV-UHFFFAOYSA-N	174.587	0.279	0	40	ACAB	
NC(=O)Cc1c[nH]c2cc(O)ccc12	1728129	PGXXGODNTPWQHZ-UHFFFAOYSA-N	190.202	0.901	0	40	ACAB	endogenous,in-man
CCOc1nc(C)n[nH]1	2511425	JCBHPAUCBLYNRL-UHFFFAOYSA-N	127.147	0.512	0	40	ACAB	
CNCC(=O)N1CCc2ccccc21	3296849	NAZLXAXPCBAQJW-UHFFFAOYSA-N	190.246	0.795	0	40	ACAB	
O=C(O)[C@]12CCCC[C@@H]1CNC2	4203767	OYGHXKZRQIOTKL-APPZFPTMSA-N	169.224	0.851	0	40	ACAB	
CCOC(=O)NCCSC(=N)N	4803293	SPBSXLYVOANTBX-UHFFFAOYSA-N	191.256	0.359	0	40	ACAB	
CCC[C@H]1N[C@H](C(=O)O)CS1	5607326	QIJPWSGHURHDHJ-WDSKDSINSA-N	175.253	0.902	0	40	ACAB	
Oc1nonc1N1CCSCC1	5624789	LVNZMHNDUKPAED-UHFFFAOYSA-N	187.224	0.328	0	40	ACAB	
Cc1ccccc1-n1nnnc1N	8642351	AUNRLASOCRKGLH-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
C[C@H](O)C[C@@H]1CCCN1	14513636	YNOPDCKXNICFQS-BQBZGAKWSA-N	129.203	0.509	0	40	ACAB	in-vitro
Cc1cn([C@H]2CCCO2)c(=O)nc1N	17419793	GUSZQTIIJIPCLX-SSDOTTSWSA-N	195.222	0.443	0	40	ACAB	
O=c1ccc2cn[nH]c2[nH]1	18543190	USFSKUQFHBPJNW-UHFFFAOYSA-N	135.126	0.251	0	40	ACAB	
O[C@H]1CCc2nc[nH]c2C1	18563049	UBGFAVGDVCIHSN-YFKPBYRVSA-N	138.170	0.259	0	40	ACAB	
NCc1nncn1-c1ccccc1	19482437	CTECDWWQYWVAQO-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
CNCC(=O)N(C)C1CCCCC1	19512104	BLZHAZBHZDELOI-UHFFFAOYSA-N	184.283	0.997	0	40	ACAB	
OCc1cc([C@@H]2CCCCN2)n[nH]1	19686248	DWKDEXSMFZHIBD-QMMMGPOBSA-N	181.239	0.717	0	40	ACAB	
OCCc1cc([C@H]2CCCN2)no1	19686290	CPJIYFNFJJPELC-MRVPVSSYSA-N	182.223	0.634	0	40	ACAB	
NCc1ccccc1OCCO	19966559	LEFZVRBJXDFHRV-UHFFFAOYSA-N	167.208	0.516	0	40	ACAB	in-vitro
CCO[C@@H]1CCC[C@H]1N	23071761	ZCWPDNKNXPVPDM-RNFRBKRXSA-N	129.203	0.903	0	40	ACAB	
Cc1nc(C=O)cn1C	26461323	MDHCPCYBLAMKAG-UHFFFAOYSA-N	124.143	0.541	0	40	ACAB	
CC(C)(C)[C@H]1OC(=O)[C@@H]2CCC(=O)N21	28708754	XKHXNEYLUYSDJF-IMTBSYHQSA-N	197.234	0.906	0	40	ACAB	
COC(=O)[C@H](C)[C@H]1CCCCN1	34153572	GCGKGAUQXYNRQR-HTQZYQBOSA-N	171.240	0.938	0	40	ACAB	
Nc1nccn1Cc1cccnc1	37483188	OOXUSZGSXMLZNE-UHFFFAOYSA-N	174.207	0.909	0	40	ACAB	
OC1CCN([C@@H]2CCCC[C@@H]2O)CC1	37490933	RCJKIFBUMNHFFK-MNOVXSKESA-N	199.294	0.747	0	40	ACAB	
Nc1nc(N)c2cc[nH]c2n1	38582382	XVTARVYKZCLFGX-UHFFFAOYSA-N	149.157	0.122	0	40	ACAB	
Nc1ncc(CCCC(=O)O)[nH]1	39132691	YRSKJEDJLMFDRH-UHFFFAOYSA-N	169.184	0.399	0	40	ACAB	
Cc1ccc(CN(C)CC(N)=O)o1	40161834	GRDRDVYFRKEMHJ-UHFFFAOYSA-N	182.223	0.505	0	40	ACAB	
COCCc1nc(C(=O)O)co1	53732417	OACBFPDZDYZRSJ-UHFFFAOYSA-N	171.152	0.562	0	40	ACAB	
Cc1nc(N)n(-c2ccncc2)n1	54404558	VNIFLKWWLUJBST-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	
C[C@H](N)c1nc(-c2cccnc2)n[nH]1	61843932	ATMXWRRKCZYAEA-LURJTMIESA-N	189.222	0.886	0	40	ACAB	
CCCNCc1cnc(N)nc1	62717368	ZLFXZWZRWWTNHF-UHFFFAOYSA-N	166.228	0.558	0	40	ACAB	
CSC[C@@](C)(O)CN	68576821	FAAUGCYOEQBJIZ-YFKPBYRVSA-N	135.232	0.059	0	40	ACAB	in-vitro
NC[C@H]1CCOC2(COC2)C1	74342356	ZBKCCNUGWLCSMP-ZETCQYMHSA-N	157.213	0.141	0	40	ACAB	
N[C@H]1CC[C@H](F)C1	88611431	YEPOLBBUNYSRBS-WHFBIAKZSA-N	103.140	0.836	0	40	ACAB	in-vitro
NNc1nc(F)ccc1F	95470404	FJGOMFCIIGRACZ-UHFFFAOYSA-N	145.112	0.645	0	40	ACAB	
Nc1c[nH]cc(Cl)c1=O	95773645	NKYMBBVMGOYKJJ-UHFFFAOYSA-N	144.561	0.611	0	40	ACAB	
NCC1([C@H](O)C2CCC2)CC1	96527032	IWWMKHRBKIHGPX-MRVPVSSYSA-N	155.241	0.886	0	40	ACAB	
Cc1nccn1C[C@H](C)O	100441956	VUFBCWUJICCKDU-LURJTMIESA-N	140.186	0.572	0	40	ACAB	in-vitro
C[C@H](N)CCN1C[C@@H](C)O[C@H](C)C1	108018001	KXDWRBIAWWLYMN-IVZWLZJFSA-N	186.299	0.833	0	40	ACAB	
CN1CCN=C1[C@@H]1CCCN1	108264172	WQJYQGIQGDYTFO-ZETCQYMHSA-N	153.229	0.082	0	40	ACAB	
CC[C@@H](O)COC1COC1	165616002	BSNQRSDJPHJEOS-ZCFIWIBFSA-N	146.186	0.173	0	40	ACAB	
C[C@H]1C[C@]1(CN)[C@@H](O)C1CC1	216574417	WFORLZMGKUDOGY-CNUIFLNQSA-N	155.241	0.742	0	40	ACAB	
COCCCN1CCN[C@H]2CCC[C@@H]21	225715203	FLGLOTBNDQGMIQ-QWRGUYRKSA-N	198.310	0.849	0	40	ACAB	
CCn1nc(C)cc1[C@@H](O)CCO	242464037	DTLKCWJKVCRKIF-VIFPVBQESA-N	184.239	0.627	0	40	ACAB	
C[C@H](N)[C@@H](O)c1ccc(O)cc1	154802	JAYBQRKXEFDRER-IMTBSYHQSA-N	167.208	0.773	0	40	ACAB	biogenic,in-vitro
COC(=O)c1sccc1NN	159998	RWGYQWWIXLVGDJ-UHFFFAOYSA-N	172.209	0.820	0	40	ACAB	in-vitro
Cn1[nH]c(=O)c2cccnc21	334803	KCICHMZBIOESPK-UHFFFAOYSA-N	149.153	0.262	0	40	ACAB	in-vitro
CN(C)c1ncnc2c1ncn2C	1680633	GQKLJZOIXKFFQC-UHFFFAOYSA-N	177.211	0.429	0	40	ACAB	
c1cnc2nccnc2n1	1870441	FQOBINBWTPHVEO-UHFFFAOYSA-N	132.126	0.420	0	40	ACAB	
NO[C@H](Cc1ccccc1)C(=O)O	2379106	BRKLOAHUJZWUQQ-MRVPVSSYSA-N	181.191	0.573	0	40	ACAB	in-vitro
CCCc1c(N)c(C(N)=O)nn1C	2527261	JTJPGTZETAVXAY-UHFFFAOYSA-N	182.227	0.054	0	40	ACAB	in-vitro
NCC[C@H]1CCCCN1	3786627	IEVJVQXLBZUEMH-SSDOTTSWSA-N	128.219	0.477	0	40	ACAB	in-vitro
O=C(O)/C=C(\F)C(=O)O	5112554	OISKHJXTRQPMQT-UPHRSURJSA-N	134.062	0.009	0	40	ACAB	in-vitro
NC[C@@H](O)Cn1cnc2ccccc21	6677933	AOSFMYBATFLTAQ-MRVPVSSYSA-N	191.234	0.356	0	40	ACAB	in-vitro
Cc1ccccc1NC(=O)CO	11638717	UWDOGTFLNLEATP-UHFFFAOYSA-N	165.192	0.926	0	40	ACAB	in-vitro
CC1=N[S@](C)(=O)=c2ccccc2=N1	18069273	LDYUFDMXAIAHNY-CYBMUJFWSA-N	194.259	0.818	0	40	ACAB	
CN(C)c1nccnc1[C@@H]1CCCN1	19686763	QELKDFKWEHQEEC-QMMMGPOBSA-N	192.266	0.967	0	40	ACAB	
COCC(=O)Nc1ccc(N)cc1F	20157272	CBWJCGYBYRACMW-UHFFFAOYSA-N	198.197	0.993	0	40	ACAB	
Cc1c[nH]nc1C1CNC1	23908948	RZIXYQINAMHAIJ-UHFFFAOYSA-N	137.186	0.405	0	40	ACAB	
CCOC(=O)CCn1ccnc1	35605583	KKKUPBGJXHDOFE-UHFFFAOYSA-N	168.196	0.836	0	40	ACAB	
NC[C@H](N)c1cc(F)ccc1F	35676913	UJFIHCHNJFKTJQ-QMMMGPOBSA-N	172.178	0.923	0	40	ACAB	
O=c1ncc2c([nH]1)CCCC2	39052851	DBXATJCVRRXUTC-UHFFFAOYSA-N	150.181	0.649	0	40	ACAB	
Cc1nn(C)cc1O	59636719	XVUBEOHZTPQLCM-UHFFFAOYSA-N	112.132	0.434	0	40	ACAB	
N[C@]1(C(=O)O)C[C@H]1c1ccco1	62713270	YCPRVMISNDOCQH-YLWLKBPMSA-N	167.164	0.549	0	40	ACAB	
CC1(C)[C@H](O)CC[C@H]1C(=O)O	72207077	GGHWLIFCHQALID-NTSWFWBYSA-N	158.197	0.868	0	40	ACAB	
CNC(=O)C[C@H](C)[C@@H](N)C(C)C	72208170	CJJHNJKBRHOINR-CBAPKCEASA-N	172.272	0.742	0	40	ACAB	
CCOCc1cc(CO)n[nH]1	72226152	JSVCUXMTODCOKX-UHFFFAOYSA-N	156.185	0.439	0	40	ACAB	
CN(C[C@H]1CCCN1CCO)C1CC1	79418894	VSQQAFZYTYJEEV-LLVKDONJSA-N	198.310	0.537	0	40	ACAB	
Cc1cc(C(=O)O)ncc1N	82841270	OBCFQYVNGWMBTC-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
Nc1nc(Cl)cc(C(=O)O)n1	84325701	ZRDOONGJQRERAD-UHFFFAOYSA-N	173.559	0.410	0	40	ACAB	in-vitro
C1C[C@@H]2NCCN3CCO[C@H](C1)[C@H]23	95218279	LTOFDPPBDAZZBV-AEJSXWLSSA-N	182.267	0.212	0	40	ACAB	in-vitro
N[C@H]1N=C(C(F)(F)F)C=CO1	95628525	MMYZTYXFAFJXAV-BYPYZUCNSA-N	166.102	0.776	0	40	ACAB	
COCCNC(=O)NCC(F)F	95962745	BOYJJTDCEQRHQD-UHFFFAOYSA-N	182.170	0.197	0	40	ACAB	
CNC(=O)c1cc(Cl)nc(C)n1	96182614	WMAXAYTWSICGCR-UHFFFAOYSA-N	185.614	0.798	0	40	ACAB	
C[C@@H]1CCNc2nc[nH]c(=O)c21	96517530	UNJVAHNRXRWGOJ-RXMQYKEDSA-N	165.196	0.689	0	40	ACAB	
Cc1c(C)[n+](=O)c2c(n1O)CCC2	103942135	CQQVBJXDEIDSPF-UHFFFAOYSA-N	181.215	0.745	0	40	ACAB	
COCCN1[C@H]2CC[C@H]1CC(=O)C2	107648826	LDFYSYZSCOTFKV-IUCAKERBSA-N	183.251	0.829	0	40	ACAB	
COC(=O)[C@@H]1CC[C@@H](C(C)C)N1	213469177	ITXOQCOUTIKZIA-YUMQZZPRSA-N	171.240	0.936	0	40	ACAB	
C[C@@H](O)CN1CCC[C@@H](C(=O)O)C1	225098107	NNYOABTZLCYYDN-HTQZYQBOSA-N	187.239	0.164	0	40	ACAB	
N[C@H]1C[C@H]2C[C@H]1[C@H](C(=O)O)C2	225505162	FDKRNUDLJGQKFB-YTLHQDLWSA-N	155.197	0.444	0	40	ACAB	
CC1(C)CCO[C@H]1[C@@H](O)CN	256054472	WLHVIQBLMADJPV-BQBZGAKWSA-N	159.229	0.121	0	40	ACAB	
O[C@@H]1CC[C@@H]1n1ccnc1	585298893	QGULLMCUBBDAMD-NKWVEPMBSA-N	138.170	0.579	0	40	ACAB	
OCC1(CO)C[C@@H]2C=C[C@H]1C2	388316	DSHXMENPUICESR-SFYZADRCSA-N	154.209	0.553	0	40	ACAB	
O=C1NC(=O)[C@@H](c2ccco2)N1	1733853	FRUPUSOXGOBUQA-RXMQYKEDSA-N	166.136	0.160	0	40	ACAB	
CC(C)(C)O[C@@H]1CN[C@@H](C(=O)O)C1	2526305	XTQZONYRNXFGCY-NKWVEPMBSA-N	187.239	0.617	0	40	ACAB	
CC(C)Sc1nnc(S)n1N	3888205	DIGXPCHDYWEOQJ-UHFFFAOYSA-N	190.297	0.781	0	40	ACAB	
NC[C@@H](Cc1ccccn1)C(=O)O	11633077	WEBYBDCSISVJNL-SSDOTTSWSA-N	180.207	0.284	0	40	ACAB	in-vitro
CC[C@H]1CCCNC1=O	13760771	OALIFKZSZCONPI-LURJTMIESA-N	127.187	0.923	0	40	ACAB	
C[C@@H](CN)OC[C@@H]1CCCO1	14628635	JOSNICIVZRKUDG-YUMQZZPRSA-N	159.229	0.529	0	40	ACAB	
Cc1nc2ccncc2c(=O)o1	14983201	QALUXOLGOFZLHV-UHFFFAOYSA-N	162.148	0.891	0	40	ACAB	
COc1ccc2c(c1)C[C@@H](N)CO2	16083028	IASHMYRTZOKHKP-MRVPVSSYSA-N	179.219	0.957	0	40	ACAB	
CCn1nnc(C)c1C=O	19040950	YTGHSFKKVBVGHB-UHFFFAOYSA-N	139.158	0.419	0	40	ACAB	
CNC(=O)[C@@H]1CCC[C@@H](C)N1	19434494	IJZPHJGVLWMUSY-RQJHMYQMSA-N	156.229	0.263	0	40	ACAB	
CC(C)COC(=O)NCCC(=O)O	19815681	WMWISJBCPOTSNZ-UHFFFAOYSA-N	189.211	0.843	0	40	ACAB	
CN(C)C(=O)COc1ccccc1N	21955794	QRBZBCKHRHFKPD-UHFFFAOYSA-N	194.234	0.736	0	40	ACAB	
CCc1cc(=O)[nH]c(N(C)C)n1	22115127	AODQFLVUPGXVJG-UHFFFAOYSA-N	167.212	0.398	0	40	ACAB	
C[C@H](O)CNC(=O)c1cccnc1	32007403	NBDWZSMXICVNGC-ZETCQYMHSA-N	180.207	0.192	0	40	ACAB	in-vitro
CC(=O)[C@H]1CCCCN1C(C)=O	34753552	MJKOCEMEUNEYCS-SECBINFHSA-N	169.224	0.976	0	40	ACAB	
COC(=O)N(C)[C@H]1CCCNC1	37470247	HTWCDYLUBVMRLT-ZETCQYMHSA-N	172.228	0.437	0	40	ACAB	
COc1cnncc1OC	39367824	IOAUNAAAGUTYQF-UHFFFAOYSA-N	140.142	0.494	0	40	ACAB	
C[C@@H]([C@@H](C)N)N1CCOCC1	41053712	GUSHEMUDDUPEBZ-SFYZADRCSA-N	158.245	0.054	0	40	ACAB	in-vitro
C[C@H]1CC(C(=O)O)C[C@@H](C)N1	72206932	ZFUAHVNAKAJLAL-MEKDEQNOSA-N	157.213	0.848	0	40	ACAB	
Cn1cc(-c2ncc[nH]2)cn1	72226264	ZUOORXLHAJKTBB-UHFFFAOYSA-N	148.169	0.810	0	40	ACAB	
CCOc1cc(N)n[nH]1	72319672	APZOMEQIPIJVMW-UHFFFAOYSA-N	127.147	0.391	0	40	ACAB	
CCn1cc(N)c(OC)n1	72339727	UXZYNPKVFMWVMT-UHFFFAOYSA-N	141.174	0.494	0	40	ACAB	
C1CO[C@H]([C@@H]2CNCCO2)C1	74942006	CVLNFOCRCHIYQR-YUMQZZPRSA-N	157.213	0.154	0	40	ACAB	in-vitro
COc1cccc(NC(N)=S)n1	79058117	WVMROAFZNDGOTQ-UHFFFAOYSA-N	183.236	0.746	0	40	ACAB	
NC(=S)[C@@H]1CCCOC1	82163858	JBSKGZNFFRJFSB-RXMQYKEDSA-N	145.227	0.699	0	40	ACAB	in-vitro
O=C(O)CCc1cnc2ncccn12	82889064	DXLHBVLUEMFAGU-UHFFFAOYSA-N	191.190	0.747	0	40	ACAB	
Cn1cc(N2CC[C@H](CO)C2)cn1	82945848	ZKHQJCUPSZZVSA-QMMMGPOBSA-N	181.239	0.239	0	40	ACAB	
Cn1nc(C2CC2)nc1C=O	84310650	ZHYWGGIXDFKUIA-UHFFFAOYSA-N	151.169	0.505	0	40	ACAB	
CNC(=O)[C@@H]1C[C@@H]2CC(=O)[C@H]1C2	85385510	WHQJQNXRFYMTCY-DSYKOEDSSA-N	167.208	0.348	0	40	ACAB	
CCOC(=O)c1c(C)[nH]ccc1=O	88189885	DIDKGWJCQQERDP-UHFFFAOYSA-N	181.191	0.860	0	40	ACAB	
Nc1ccc(F)cc1-c1nnn[nH]1	95219559	YEHZZYRVMWJNHW-UHFFFAOYSA-N	179.158	0.588	0	40	ACAB	
CC(=O)Nc1snnc1C(=O)O	96319533	DAFCSKFWMIRQTJ-UHFFFAOYSA-N	187.180	0.195	0	40	ACAB	
C/C=C\[C@H]1OC[C@H](COC(C)=O)O1	104044229	JDEAAVYNHCBLRU-HIYAPSCVSA-N	186.207	0.867	0	40	ACAB	
CO[C@@H]1CC[C@H](C(=O)O)C1	107157114	PJEAKWXFTMRJMA-NTSWFWBYSA-N	144.170	0.886	0	40	ACAB	
OC1=CC=C[C@@]2(O)S[C@@H]12	114095041	XJNHUSFVTDWFFU-NTSWFWBYSA-N	142.179	0.802	0	40	ACAB	
NC(=O)C(=O)CCc1ccccc1	114338049	MPGWWSYGESGILI-UHFFFAOYSA-N	177.203	0.674	0	40	ACAB	
OCCCCC1COC1	138487545	GRTIGISECOEBKA-UHFFFAOYSA-N	130.187	0.795	0	40	ACAB	
CNC(=O)[C@@H]1CC[C@H](C(=O)O)S1	225764752	LGPKFQHACUHPDO-CRCLSJGQSA-N	189.236	0.081	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CC[C@@H]2N1	575440969	BDLGSQLNAHOHEE-ZLUOBGJFSA-N	141.170	0.212	0	40	ACAB	
CN[C@@H]1CCOC2(COC2)C1	575482942	KAXDLANQANOGQR-SSDOTTSWSA-N	157.213	0.154	0	40	ACAB	
COC12CC(CN)(C1)C2	585670022	YWPUQWLTXMVAIG-UHFFFAOYSA-N	127.187	0.514	0	40	ACAB	
CC(=O)c1ccc2no[n+]([O-])c2c1	162468	WHBBNLSPJOZZPL-UHFFFAOYSA-N	178.147	0.664	0	40	ACAB	
CC(C)c1nsc(N)c1C(N)=O	1866184	XHGVDHOYORGAQN-UHFFFAOYSA-N	185.252	0.948	0	40	ACAB	
NC(=O)[C@H](N)CCc1ccccc1	6575005	XSJXYGRSPMLWNS-SECBINFHSA-N	178.235	0.432	0	40	ACAB	
N#CNc1nnnn1-c1ccccc1	6575964	GZUHIBCGQAFIHR-UHFFFAOYSA-N	186.178	0.555	0	40	ACAB	
Cc1nn(C)c(N)c1C	8548567	RXNRZXTWCRTHPR-UHFFFAOYSA-N	125.175	0.619	0	40	ACAB	in-vitro
OCCC1=C(CO)[C@@H](CO)CC1	13385051	SNRXLUZYBRTVHL-MRVPVSSYSA-N	172.224	0.060	0	40	ACAB	biogenic
NCCc1ccc(F)cn1	20445911	GETNTXOORZGBIM-UHFFFAOYSA-N	140.161	0.722	0	40	ACAB	in-vitro
C[C@H]1CCN[C@@H](CC(=O)O)C1	21986808	LZPKXCVKFSYYOV-NKWVEPMBSA-N	157.213	0.849	0	40	ACAB	
CNc1n[nH]c2c1CCC2	24391329	VTMUKWNJAGVOQJ-UHFFFAOYSA-N	137.186	0.940	0	40	ACAB	
C[C@H]1CN(C[C@@H](C)O)C[C@@H](C)O1	31343264	VTTSSRXYYVVNLI-HLTSFMKQSA-N	173.256	0.476	0	40	ACAB	
COC(=O)c1cc(OC)cc(N)n1	33358873	DXUGLSRHVYZMJI-UHFFFAOYSA-N	182.179	0.459	0	40	ACAB	
CN(C1CCCC1)S(N)(=O)=O	37022963	DZPFAGWJALPBKV-UHFFFAOYSA-N	178.257	0.064	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@H]1C(=O)N1CCCCC1	37460668	VYZIZCHBSRPEEM-HTQZYQBOSA-N	197.234	0.720	0	40	ACAB	
C[C@@H]1CN(c2ncccn2)CCN1	39114087	NCORXGRXMXIUCY-MRVPVSSYSA-N	178.239	0.275	0	40	ACAB	
CC(=O)c1c[nH]c(N)n1	39414107	TUHILCSTOZCXEI-UHFFFAOYSA-N	125.131	0.195	0	40	ACAB	
CCC(CC)[C@H](N)CO	41049969	MECYGYIMGAWTEK-SSDOTTSWSA-N	131.219	0.742	0	40	ACAB	
CCc1ncc2c(n1)CNC2	42784265	QZSKCCGHFJFUOS-UHFFFAOYSA-N	149.197	0.642	0	40	ACAB	
CN1CCC[C@@H]1CCC(=O)O	43875631	DYVLIAKTPXNRIO-SSDOTTSWSA-N	157.213	0.945	0	40	ACAB	
CCN(CC)C1CNC1	44185106	PVLJDMLMTNKOAG-UHFFFAOYSA-N	128.219	0.300	0	40	ACAB	in-vitro
CN(CCN)c1ccccn1	53663564	HWDGMJIXPWQDCM-UHFFFAOYSA-N	151.213	0.477	0	40	ACAB	
CC(C)[C@@H]1NC(=O)CN(C2CC2)C1=O	61957995	PEZDFERBAHXJTH-VIFPVBQESA-N	196.250	0.132	0	40	ACAB	
O=C1CS(=O)(=O)Nc2ccccc21	62710799	SVNSPVBUFSWFTG-UHFFFAOYSA-N	197.215	0.625	0	40	ACAB	
C[C@@]1(CN)CCCNC1	62862292	IUYVVNRCBWSOPL-ZETCQYMHSA-N	128.219	0.335	0	40	ACAB	
CC1(C)NCCc2[nH]cnc21	71478809	ABLIGOLVLVMYKT-UHFFFAOYSA-N	151.213	0.791	0	40	ACAB	in-vitro
COc1cc(N)ncc1C	71791784	ABXYTBBAJMXKTF-UHFFFAOYSA-N	138.170	0.981	0	40	ACAB	in-vitro
C1C[C@H]2CCO[C@H]2CN1	76571588	ADAVWIVNHOHLGV-BQBZGAKWSA-N	127.187	0.385	0	40	ACAB	
CNCc1nnc(C)s1	82522347	IEJRGJSLDCNZKJ-UHFFFAOYSA-N	143.215	0.566	0	40	ACAB	
CN1CC[C@@]2(CCN2)C1	83255010	SLWQLQJAJSUMNW-ZETCQYMHSA-N	126.203	0.054	0	40	ACAB	
CC[C@](C)(CN)[C@H](C)O	83255106	OCZIIUMNAYYWKI-NKWVEPMBSA-N	131.219	0.742	0	40	ACAB	in-vitro
CO[C@H](C)c1nsc(N)n1	86574247	MWIYSNQRZYVAFA-GSVOUGTGSA-N	159.214	0.828	0	40	ACAB	in-vitro
O=C(O)[C@@H]1C[C@@H]2C[C@H]1C(=O)O2	95630179	YWHQIVJPIBHBSV-UOWFLXDJSA-N	156.137	0.023	0	40	ACAB	
C[C@H]1C[C@@H](S(C)(=O)=O)C[C@@H]1CO	96532640	UWOQHJOWIRJPKS-XLPZGREQSA-N	192.280	0.438	0	40	ACAB	
O=C1NC2C=C[C@H]3C1[C@@H]3C=C2	100067424	LMFOHXXABAIJCQ-MIDKJMSJSA-N	147.177	0.473	0	40	ACAB	
CC[C@H](NN)c1cccnc1	104561030	BDWFTIXTNYYGDY-QMMMGPOBSA-N	151.213	0.996	0	40	ACAB	
Cn1c(=O)[nH]c2cccc(F)c2c1=O	164336508	DTJYVTCJSHTCSZ-UHFFFAOYSA-N	194.165	0.366	0	40	ACAB	
CS(=O)(=O)C1(Br)CC1	217751010	ODQMSZWQMPOGPL-UHFFFAOYSA-N	199.069	0.916	0	40	ACAB	
COC(=O)[C@@]12CCCC[C@@H]1CNC2	238851145	FJDHBNIQGCUZSC-PSASIEDQSA-N	183.251	0.939	0	40	ACAB	
O[C@@H]1CC[C@H]2NCCC[C@H]12	258461999	HEJSDYJCYOKLLW-XLPZGREQSA-N	141.214	0.509	0	40	ACAB	
CC[C@@H](C)NC(N)=O	397495	CBRSBDUOPJQVMP-SCSAIBSYSA-N	116.164	0.453	0	40	ACAB	in-vitro
C=COC=O	1586655	GFJVXXWOPWLRNU-UHFFFAOYSA-N	72.063	0.303	0	40	ACAB	in-vitro
CCNc1ncncc1N	1592097	RLRUJMDXPFHVDE-UHFFFAOYSA-N	138.174	0.491	0	40	ACAB	
O=C(O)[C@@H](O)c1cccs1	1602212	WPWZFAUHXAPBFF-YFKPBYRVSA-N	158.178	0.866	0	40	ACAB	
Nc1ccc2c(c1)nnn2O	3096055	GZOKHDUCLASGDC-UHFFFAOYSA-N	150.141	0.251	0	40	ACAB	
Cc1ccc([C@@]2(C)NC(=O)NC2=O)o1	3185106	COLZUIHDBJGTIP-SECBINFHSA-N	194.190	0.643	0	40	ACAB	in-vitro
CCCCNc1cn[nH]c(=O)n1	7996398	HLIDXARTZLMVSW-UHFFFAOYSA-N	168.200	0.377	0	40	ACAB	
CCNCc1cccc(C(N)=O)c1	19440766	WTMZWRCUIZHAHO-UHFFFAOYSA-N	178.235	0.895	0	40	ACAB	
NC(=O)C[C@@H](N)c1ccccc1	19470853	LWTUSLSPLDBOBT-MRVPVSSYSA-N	164.208	0.562	0	40	ACAB	
COC(=O)CSc1nnc(C)o1	22202350	FJWZSGKBCDLFII-UHFFFAOYSA-N	188.208	0.643	0	40	ACAB	
CN1CC[C@H]2CCNC[C@@H]21	25877072	DGKKRYRUSCGLGJ-SFYZADRCSA-N	140.230	0.300	0	40	ACAB	in-vitro
Cc1nnc([C@@H]2CCCNC2)o1	26424226	BAWKGMVJXWCTFA-SSDOTTSWSA-N	167.212	0.845	0	40	ACAB	in-vitro
Nc1cnc(C(F)(F)F)nc1N	26460882	JIMAHMXSFTXDGJ-UHFFFAOYSA-N	178.117	0.660	0	40	ACAB	
O=C1N[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12	32098934	WBZQHVKGKQXWMW-WNJXEPBRSA-N	135.166	0.307	0	40	ACAB	
N[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(O)C3	35087329	PRJMANGDYDEYMM-IUPLNGJJSA-N	167.252	0.885	0	40	ACAB	
CCOCCNCCC(=O)OCC	36229502	RVNICXKFFGYSEB-UHFFFAOYSA-N	189.255	0.566	0	40	ACAB	
CN(C)CCCCC(=N)N	49579678	OIFGFDAUWFHJKT-UHFFFAOYSA-N	143.234	0.654	0	40	ACAB	
CCOC(=O)[C@H]1CNC[C@H]1C	51951710	TVTNJIINRHALKA-RQJHMYQMSA-N	157.213	0.405	0	40	ACAB	
CCOC(=O)Cc1cncnc1	52886663	JYFYKRSTLSLCFM-UHFFFAOYSA-N	166.180	0.582	0	40	ACAB	
COC(=O)CCSC1CNC1	54931799	BVBZJVHLWGPHBB-UHFFFAOYSA-N	175.253	0.255	0	40	ACAB	
CC(C)C[C@@H](O)[C@@H](C)N	57935234	AJGWEVDJSFFEDY-RNFRBKRXSA-N	131.219	0.741	0	40	ACAB	
Cc1cc(OC(C)C)nc(NN)n1	58825431	PAFHDARZLXJYOD-UHFFFAOYSA-N	182.227	0.858	0	40	ACAB	
CCOC(=O)[C@@]1(C)CCCN1	59512050	GFZALZKFOASWKW-MRVPVSSYSA-N	157.213	0.692	0	40	ACAB	in-vitro
NCc1cn(-c2ccncc2)nn1	64503714	WOLBYFCROKOTCH-UHFFFAOYSA-N	175.195	0.121	0	40	ACAB	
N#CN1CCC(CO)CC1	66339390	FCTBLVBTBKPWLL-UHFFFAOYSA-N	140.186	0.172	0	40	ACAB	
CC(C)NC(=O)[C@H]1CCCN[C@@H]1C	87121888	WABNQQLCSUDNQI-BDAKNGLRSA-N	184.283	0.899	0	40	ACAB	
O=C(O)c1cnn2c1OCC1(CC1)C2	90397416	BNMHQGOFOQJFFK-UHFFFAOYSA-N	194.190	0.754	0	40	ACAB	
NC1=N[C@@H]2C(=O)CCC[C@H]2S1	91252898	ZYDADERIVJFAQZ-PHDIDXHHSA-N	170.237	0.538	0	40	ACAB	
O[C@@H]1CCC12CCOCC2	95835804	KFDVBQPCFNZKAS-SSDOTTSWSA-N	142.198	0.938	0	40	ACAB	
COC(=O)Cc1cn(C(C)C)nn1	96527954	XIOJHGNJIPJEIB-UHFFFAOYSA-N	183.211	0.575	0	40	ACAB	
CN1CCC(F)(CN)CC1	107257107	PVTQLKLAMRWQPK-UHFFFAOYSA-N	146.209	0.379	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@@H]2CCC[C@@H]21	107457356	KARONYXSIZOSBJ-BWZBUEFSSA-N	169.224	0.849	0	40	ACAB	
OC[C@H]1CCO[C@@H]1C(F)(F)F	217609283	WWOIRWKNGJBNCS-UHNVWZDZSA-N	170.130	0.946	0	40	ACAB	
O[C@@H]1CCC[C@H]1NC[C@H]1CCOC1	226262405	MCFGTXMTGXMAAL-OPRDCNLKSA-N	185.267	0.526	0	40	ACAB	
NC[C@@H](OCCO)c1cccs1	236227837	QSLRBXXBKATUNX-SSDOTTSWSA-N	187.264	0.757	0	40	ACAB	
C[C@@]1(O)C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@@H]1O	239562655	IFPNLJNFJQPXDA-XSOQRLTHSA-N	180.247	0.940	0	40	ACAB	
OC[C@@H]1COCCC1(F)F	259969225	RPYITCVHPBTYDE-RXMQYKEDSA-N	152.140	0.651	0	40	ACAB	
Cc1c(O)cc[n+]([O-])c1C	306806271	JEOHRAJOLFHVAZ-UHFFFAOYSA-N	139.154	0.642	0	40	ACAB	
COc1nc(OC)c(C(=O)O)cc1O	409421785	QUNVALWGVPVHAI-UHFFFAOYSA-N	199.162	0.503	0	40	ACAB	
COC(=O)c1nn2c(c1O)OCCC2	685937058	ACJOIZKASIUHQC-UHFFFAOYSA-N	198.178	0.158	0	40	ACAB	
CCOC(=O)[C@H]1OC1(C)C	1686345	OIYMVENNZXMYPI-RXMQYKEDSA-N	144.170	0.727	0	40	ACAB	in-vitro
Cn1ccc(-c2nnc(S)n2C)n1	2788808	BTMQYINBTSRSIH-UHFFFAOYSA-N	195.251	0.504	0	40	ACAB	
CC(C)C(=O)N[C@@H](C)C(=O)O	11888749	GVSRXFYGMVCCPQ-YFKPBYRVSA-N	159.185	0.232	0	40	ACAB	in-vitro
NC(=O)[C@H]1CCc2ccccc2N1	19408266	OFBPSKIFXNJCAG-SECBINFHSA-N	176.219	0.899	0	40	ACAB	in-vitro
COC(=O)c1cccc2n[nH]nc12	22115537	DSQFYUWSAZEJBL-UHFFFAOYSA-N	177.163	0.745	0	40	ACAB	
C1C[C@@H]2CCOC[C@H]2CN1	24181002	DBFHQBCFAXNQJW-HTQZYQBOSA-N	141.214	0.632	0	40	ACAB	
CCOC(=O)c1cc(C)nc(N)n1	25491535	OGWOWURWQZDVMB-UHFFFAOYSA-N	181.195	0.544	0	40	ACAB	
CC(C)(O)CNC1CC1	32005364	CDVGJQFSRQDLPI-UHFFFAOYSA-N	129.203	0.509	0	40	ACAB	in-vitro
CN(CC(N)=O)C(=O)OC(C)(C)C	34537802	KKKYGKPEODIFET-UHFFFAOYSA-N	188.227	0.339	0	40	ACAB	
NCCc1nc2c(s1)COCC2	36306283	RNHDUNRCXYJWED-UHFFFAOYSA-N	184.264	0.717	0	40	ACAB	
C[C@H]1CCC[C@@](N)(CO)C1	38124455	YTPOIYYEEUZISJ-YUMQZZPRSA-N	143.230	0.886	0	40	ACAB	
COC1CCC(N)(C(=O)O)CC1	38324954	CZDTYMLTDRWGBJ-UHFFFAOYSA-N	173.212	0.358	0	40	ACAB	
CN1CCN(CC2CC2)CC1	39080530	LHSHAIPEBMXBTA-UHFFFAOYSA-N	154.257	0.644	0	40	ACAB	
CC(C)(C)c1cc(C(N)=O)n[nH]1	40447811	IEUPHCSYGHORSM-UHFFFAOYSA-N	167.212	0.806	0	40	ACAB	
Cc1n[nH]c(C(=O)NCC2CC2)c1N	50305301	BELNZOYYPUNJSF-UHFFFAOYSA-N	194.238	0.440	0	40	ACAB	
CN1CC[C@@H]2C[C@@H](N)C[C@@H]21	76574402	IPYGPURFOILEKU-PRJMDXOYSA-N	140.230	0.428	0	40	ACAB	
Cc1nccc(CNO)n1	82837411	INHTYHTYGYJPOW-UHFFFAOYSA-N	139.158	0.264	0	40	ACAB	
F[C@@H]1C[C@@H]2C[C@H]1CN2	91305915	OAJNJXJCKQKODM-HCWXCVPCSA-N	115.151	0.706	0	40	ACAB	
Cc1c(O)cc(O)c(C=O)c1O	98096624	NUIFJORMHWBUMI-UHFFFAOYSA-N	168.148	0.924	0	40	ACAB	in-vitro
O=C1NC(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]12	100096162	RIVOBMOBWMOLDJ-DBRKOABJSA-N	165.192	0.305	0	40	ACAB	
O=C1CC(=O)CC(c2c[nH]cn2)C1	100555557	IUBZILGZPHWRRQ-UHFFFAOYSA-N	178.191	0.815	0	40	ACAB	
O=C1N[C@H]2C=C[C@H]1/C=C/C=C/2	100970612	OTDUKMQLDZYJCD-ZWVMUIANSA-N	147.177	0.783	0	40	ACAB	
CCN[C@H]1CC[C@@H](N)CC1	104640769	YOJMZMYEUSHGMD-ZKCHVHJHSA-N	142.246	0.866	0	40	ACAB	
COC(=O)[C@@]1(C)CCCOC1	165664080	LMLPUMDIABHGIG-QMMMGPOBSA-N	158.197	0.976	0	40	ACAB	
F[Sn-](F)F	256067905	RJQSHXOCZNMEKH-UHFFFAOYSA-K	175.705	0.880	0	40	ACAB	
CNC(=O)c1cc(N)nn1C(C)C	258022837	CCZYPWKOSHSHEJ-UHFFFAOYSA-N	182.227	0.406	0	40	ACAB	
Cc1ccc(O[C@H]2CCN(C)C2)nn1	585651025	JCSLPOLURUOFFS-VIFPVBQESA-N	193.250	0.868	0	40	ACAB	
CN(C(=O)C1CC1)[C@H]1CCC[C@@H]1O	708599197	CBTCOGMIDIRXPX-IUCAKERBSA-N	183.251	0.768	0	40	ACAB	
C[C@@]1(CC(=O)O)SC(=O)NC1=O	1255066	CPSUMNMDBDCKMX-LURJTMIESA-N	189.192	0.203	0	40	ACAB	
CCC(=O)C(OC)OC	1681745	VPNPSLGQCITHEP-UHFFFAOYSA-N	132.159	0.584	0	40	ACAB	
CC(=O)OC12CCN(CC1)CC2	5161181	XTKZIFBRSPNTJD-UHFFFAOYSA-N	169.224	0.788	0	40	ACAB	
CCCc1nc(CNC(C)=O)no1	6593817	KMZHNLXILAPRIW-UHFFFAOYSA-N	183.211	0.658	0	40	ACAB	
O=C(O)C(=O)Cc1cccc(O)c1	13542398	PNYWALDMLUDDTA-UHFFFAOYSA-N	180.159	0.588	0	40	ACAB	endogenous,in-man
CC(C)NC(=S)N1CCOCC1	13825921	MSVMLILWUUPSAU-UHFFFAOYSA-N	188.296	0.602	0	40	ACAB	
CC(C)[C@H](C)NN	19282135	RNFYGLJFBPJKNC-YFKPBYRVSA-N	102.181	0.494	0	40	ACAB	
C[C@@H](N)C(=O)NCCc1ccccc1	19510128	NEXKSALWCGMYJO-SECBINFHSA-N	192.262	0.693	0	40	ACAB	
CN1CCN(C(=O)C2CC2)CC1	19681164	SNEVDKGEMJSGQL-UHFFFAOYSA-N	168.240	0.170	0	40	ACAB	
N[C@H]1CC(c2ccccc2)=NNC1=O	20198452	KMHGNSCZLRRRHQ-QMMMGPOBSA-N	189.218	0.238	0	40	ACAB	
CCN1CCC(C(=O)OC)CC1	21303034	AYLUKTKPNDSZBS-UHFFFAOYSA-N	171.240	0.891	0	40	ACAB	
OC[C@H]1CC=C[C@@H](O)C1	21987197	JMVASHRLICGBHU-NKWVEPMBSA-N	128.171	0.306	0	40	ACAB	in-vitro
N[C@@H]1CC(=O)N(Cc2cccs2)C1	26422694	JMIWBNCKYHZWSA-SSDOTTSWSA-N	196.275	0.808	0	40	ACAB	
CC[C@H](O)CC(C)=O	34111566	ODWYTDVNWFBCLV-LURJTMIESA-N	116.160	0.736	0	40	ACAB	
Nc1nnc(-c2ccon2)s1	44586529	RCGHQYPRGJXTIM-UHFFFAOYSA-N	168.181	0.775	0	40	ACAB	
O=C1N[C@@H]2[C@@H]3C=CC=C[C@@H](C3)[C@@H]12	45027822	BEIQTEOUJQTISS-JQCXWYLXSA-N	161.204	0.863	0	40	ACAB	
CN[C@@H](C)CSC	54495495	RVNOEJVZMRIUBI-YFKPBYRVSA-N	119.233	0.957	0	40	ACAB	in-vitro
O=C1CC[C@@]2(CCCO2)CCN1	67425269	OLMSVAPURNUMQT-VIFPVBQESA-N	169.224	0.836	0	40	ACAB	in-vitro
NC1[C@H]2CC3C[C@@H]1CN(C3)C2	68576967	KBANJTYDXMCGKU-VGKQMMLZSA-N	152.241	0.285	0	40	ACAB	
C[C@@H](NC(=O)CN)c1nccs1	70634152	VIOAARSMLKEROU-RXMQYKEDSA-N	185.252	0.279	0	40	ACAB	
Nc1cncc(N2CCSCC2)n1	82285630	SKWHYDUVSYAYDK-UHFFFAOYSA-N	196.279	0.612	0	40	ACAB	
C[C@H]1[C@@H](N)CCCN1C	82411200	OGWCETMUBQTQMT-BQBZGAKWSA-N	128.219	0.428	0	40	ACAB	in-vitro
COC[C@@](N)(CO)c1ccccc1	84849236	HVKXIVOQRGJRCY-JTQLQIEISA-N	181.235	0.479	0	40	ACAB	
CCn1c(=O)c(=O)[nH]c2ncccc21	95097717	BIFUWQFAJIWKPB-UHFFFAOYSA-N	191.190	0.105	0	40	ACAB	
O=Cc1ccnc(C(=O)O)c1	95930261	GNLBRUPDDOZPMQ-UHFFFAOYSA-N	151.121	0.592	0	40	ACAB	
CC1(C)CN=C(C2=C(O)C(=O)OC2)O1	104218826	WFMQQXFTKGDLMA-UHFFFAOYSA-N	197.190	0.563	0	40	ACAB	
F[C@@H]1C[C@@H]2CNCCN2C1	107495601	GEJVEGQYNKOYPG-RNFRBKRXSA-N	144.193	0.002	0	40	ACAB	
C[C@H](C(=O)O)[C@@H]1CCO1	213678460	GZSOXMVQAZEXFB-WHFBIAKZSA-N	130.143	0.496	0	40	ACAB	
Cc1ncc(CN[C@H](C)C(=O)O)cn1	218750020	VMWAJWVCAFVBQA-ZCFIWIBFSA-N	195.222	0.348	0	40	ACAB	
C[C@H](N)C1=C[C@H]2NC=CN2C=C1	258830902	JAUWGSCUJMWJDS-CBAPKCEASA-N	163.224	0.490	0	40	ACAB	
CC(=O)OCC12CC(CO1)C2	2113469516	AFMOHMOJSKDNQE-UHFFFAOYSA-N	156.181	0.729	0	40	ACAB	
CO[C@]1(C)CO[C@](C)(OC)CO1	173710	UUGSNNUEVKTATH-YUMQZZPRSA-N	176.212	0.758	0	40	ACAB	
Cc1cc(S)[nH]c(=O)n1	330471	LJRQBNQXRFQZGL-UHFFFAOYSA-N	142.183	0.367	0	40	ACAB	
Cc1nc2nnnn2c2c1CCC2	1395221	UZBFIMIFXCJRAW-UHFFFAOYSA-N	175.195	0.316	0	40	ACAB	
C/C=C/C(=O)OC[C@@H]1CO1	1632705	CXAGJEAEALGNNB-SZKDQXIBSA-N	142.154	0.505	0	40	ACAB	
CC1=C(C)[C@H](C(=O)O)[C@H]1C(=O)O	1664413	GUEONWKFKFCICE-WDSKDSINSA-N	170.164	0.738	0	40	ACAB	
N[n+]1cccc2ccccc21	1669298	XNJRVIPOYDUAMM-UHFFFAOYSA-N	145.185	0.841	0	40	ACAB	
O=C(O)c1cc(=S)[nH]c(=O)[nH]1	1676009	LXZVRSUGVUJBBL-UHFFFAOYSA-N	172.165	0.131	0	40	ACAB	
Cn1ncc2ccc[n+]([O-])c21	3852610	GTKRYXQKNGAQRM-UHFFFAOYSA-N	149.153	0.207	0	40	ACAB	
C[C@H](O)COC[C@@H](C)OC[C@@H](C)O	4521899	LEQCJROTXBYLEU-DJLDLDEBSA-N	192.255	0.170	0	40	ACAB	
Cc1cc(=O)[nH]c(C)c1C(N)=O	6420596	RIVCNRZZXJLAHE-UHFFFAOYSA-N	166.180	0.091	0	40	ACAB	
C[C@H]1CN(C)CC[C@H]1N	6780156	WLFDKDVGHUCVFY-NKWVEPMBSA-N	128.219	0.285	0	40	ACAB	in-vitro
CCn1nnc2c(SC)ncnc21	13532021	SPYUWNYXFWTUPQ-UHFFFAOYSA-N	195.251	0.963	0	40	ACAB	
CNCCCNC[C@@H]1CCCO1	19736966	TVVSDOKIXYZOIS-VIFPVBQESA-N	172.272	0.365	0	40	ACAB	
CC(C)[C@@H](N)CN1CCOCC1	20071451	ALZXZHUXSVMNLQ-VIFPVBQESA-N	172.272	0.302	0	40	ACAB	in-vitro
CC[C@@H](NC[C@H]1CCCO1)C(=O)O	22122586	VMTSSXIRXWSENI-HTQZYQBOSA-N	187.239	0.618	0	40	ACAB	
NC[C@@H](O)COC(F)(F)C(F)F	26895346	GDHBMTIORXUGCR-GSVOUGTGSA-N	191.124	0.181	0	40	ACAB	
OC/C=C/I	32301983	QPQXCZGFJJMKHH-OWOJBTEDSA-N	183.976	0.927	0	40	ACAB	
C/C=C(\C)C(=O)NCC(=O)OC	33842406	IFMXGUOYXDBGDS-GQCTYLIASA-N	171.196	0.242	0	40	ACAB	in-vitro
CN[C@@H](CCSC)C(=O)OC	37395160	CBAKLEVLBHBVOC-LURJTMIESA-N	177.269	0.501	0	40	ACAB	
N[C@]1(CO)CCc2ccccc21	38124549	SHSCRKXSHFWZSL-JTQLQIEISA-N	163.220	0.779	0	40	ACAB	
CCOC(=O)c1nc(O)oc1C	39116446	YVJUSFMTOGLAID-UHFFFAOYSA-N	171.152	0.865	0	40	ACAB	
Cc1ccn(CCNCCC(=O)O)n1	40162903	GDPDMXJYYXMEQQ-UHFFFAOYSA-N	197.238	0.256	0	40	ACAB	
CCC(=O)O[C@H]1CCCNC1	42768934	KTCIOPXDXBUFRG-ZETCQYMHSA-N	157.213	0.692	0	40	ACAB	
COCCN1CCC[C@@H](O)C1	49932447	JPLSYUDDYUGXQU-MRVPVSSYSA-N	159.229	0.090	0	40	ACAB	in-vitro
C[C@@H](O)CN[C@@H]1CCCSC1	61572994	BNJAIZVCDYXSQH-HTQZYQBOSA-N	175.297	0.852	0	40	ACAB	
O=S1(=O)CCN[C@@H]2CCCC[C@@H]21	68590032	JJYGRMQMWFERJD-SFYZADRCSA-N	189.280	0.316	0	40	ACAB	in-vitro
Cc1cc(CN)cnc1O	72222709	GDUPAAWDODUTTH-UHFFFAOYSA-N	138.170	0.554	0	40	ACAB	
CS(=O)(=O)CC1(CC(=O)O)CC1	72266562	DRORZNJBYJYRDJ-UHFFFAOYSA-N	192.236	0.286	0	40	ACAB	in-vitro
O=C(O)C1CC(O)(C(F)F)C1	82164457	ZBNQUVQZVCNMIV-UHFFFAOYSA-N	166.123	0.477	0	40	ACAB	
O=C(O)[C@@H]1NC[C@H]1c1ccccc1	84325909	CCKKROBXZIZREN-DTWKUNHWSA-N	177.203	0.827	0	40	ACAB	
CN1C[C@@H](N)[C@H](O)c2ccccc21	84767523	YAUMVRNIWZRHFZ-PSASIEDQSA-N	178.235	0.497	0	40	ACAB	
CO[C@H](C)c1noc([C@H](C)N)n1	86573903	MBGLYKNVQICAKL-CRCLSJGQSA-N	171.200	0.797	0	40	ACAB	
Cn1nc(CCO)cc1C(F)(F)F	95093595	WPFFQYSSGJPIFK-UHFFFAOYSA-N	194.156	0.974	0	40	ACAB	
CC(C)Nc1nn(C)cc1N	95836697	CQPWTYALQRULAR-UHFFFAOYSA-N	154.217	0.823	0	40	ACAB	
C[C@H]1C[C@@](N)(C(=O)O)C1	100079517	KYEVJUNRHIMXRP-DTXYKFKXSA-N	129.159	0.198	0	40	ACAB	
CSc1nnc(S)n1C	104157833	CYOIASDURSLVSN-UHFFFAOYSA-N	161.255	0.826	0	40	ACAB	
COC(=O)Cc1ccc(OC)nn1	139428009	DCJODYNDPPDOIH-UHFFFAOYSA-N	182.179	0.201	0	40	ACAB	
Cn1ccnc1[C@@]1(O)CCCNCC1	160702724	RFNKIMFQHRULPO-SNVBAGLBSA-N	195.266	0.381	0	40	ACAB	
O=C(O)C1=CC2=CC=NC(=O)[C@H]2C=C1	212212662	WJQPCOATRHGGRC-QMMMGPOBSA-N	189.170	0.721	0	40	ACAB	
C[C@@]12CC[C@H](O)[C@@H](C1)C(=O)N2	225796435	XXHUIIKOCGONGK-GKROBHDKSA-N	155.197	0.036	0	40	ACAB	
C[C@H]1CCN[C@@H]1C(C)(C)O	575421881	CGLSHZNBMRQELI-BQBZGAKWSA-N	143.230	0.755	0	40	ACAB	
O[C@@H]1COC[C@H]1OC1CCC1	828868042	JTIQIYAJKKQANO-HTQZYQBOSA-N	158.197	0.315	0	40	ACAB	
CS(=O)(=O)CC(=O)c1ccncc1	153845	FKRAJFAPFLYOPG-UHFFFAOYSA-N	199.231	0.309	0	40	ACAB	
COC(=O)Nc1ccccc1C(N)=O	484291	BYHWIQIMWCXKPR-UHFFFAOYSA-N	194.190	0.964	0	40	ACAB	
CCCC(=O)OCCO	1729706	GIOCILWWMFZESP-UHFFFAOYSA-N	132.159	0.322	0	40	ACAB	
Cc1cccc(=O)c(O)c1O	3851563	CPNSHCHMSWIIAF-UHFFFAOYSA-N	152.149	0.766	0	40	ACAB	
CO/C=C\OC	4712486	SJQBHNHASPQACB-ARJAWSKDSA-N	88.106	0.750	0	40	ACAB	
O=c1ccc2c([nH]1)CCC[C@H]2O	11919775	ZVFNZWIIQXHQTJ-MRVPVSSYSA-N	165.192	0.745	0	40	ACAB	
COC(=O)/C(C)=C/OC(C)=O	13407788	CHEDLPKRNKQJIF-SNAWJCMRSA-N	158.153	0.626	0	40	ACAB	
NCCCNc1ccncc1	19435102	CAJZWZJZDWIWJT-UHFFFAOYSA-N	151.213	0.842	0	40	ACAB	in-vitro
Nc1ncc(F)cc1O	21981857	QEDZENLHGZUFBK-UHFFFAOYSA-N	128.106	0.509	0	40	ACAB	
CCOC(=O)CC(=O)CN1CCCC1	23583873	SEGPWFISHQBGQP-UHFFFAOYSA-N	199.250	0.605	0	40	ACAB	
Cc1cc(C)nc([C@@H](N)C(=O)O)n1	26459528	PPNWMCGPOFOLJT-ZCFIWIBFSA-N	181.195	0.178	0	40	ACAB	
C[C@@H]1SC[C@@H](C(=O)O)N1N=O	31372716	IENHCEGSGRQUTP-IMJSIDKUSA-N	176.197	0.516	0	40	ACAB	in-vitro
CCOC(=O)C[C@@H]1NCCS1	31719708	ZANISHQWRNLICS-ZCFIWIBFSA-N	175.253	0.602	0	40	ACAB	
CNC(=O)c1ccc2[nH]cnc2c1	33026365	PLTHYBRRJAYOTK-UHFFFAOYSA-N	175.191	0.923	0	40	ACAB	
OCC[C@@H]1CCC[C@H]1O	34212950	GXCPYUDYGSGMCJ-NKWVEPMBSA-N	130.187	0.530	0	40	ACAB	
CC(C)CCN1C[C@H](N)CC1=O	35679647	BCZOOOCDIINCSK-MRVPVSSYSA-N	170.256	0.592	0	40	ACAB	
C[C@](N)(CO)c1ccc(O)cc1	38124560	SGVBDDXPJFOINL-VIFPVBQESA-N	167.208	0.558	0	40	ACAB	in-vitro
CCONC(=O)c1cccnc1OC	40058827	QGBPPONZTZLIBR-UHFFFAOYSA-N	196.206	0.772	0	40	ACAB	
N[C@@H](Cc1cncc(F)c1)C(=O)O	44294106	CDSNBGBPJCXKNW-ZETCQYMHSA-N	184.170	0.175	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@@H]1C(F)(F)F	57218796	ZNSRLKAYJUJFGW-DMTCNVIQSA-N	183.129	0.611	0	40	ACAB	
CCNC(=O)[C@H]1CCCN(C(C)=O)C1	59747154	XXFFDZLUQSOHIP-VIFPVBQESA-N	198.266	0.381	0	40	ACAB	
OC[C@H]1CC12CCOCC2	74942045	JKZFXRMBOOPAPG-SSDOTTSWSA-N	142.198	0.795	0	40	ACAB	in-vitro
O=C([C@H]1CCCN1)C(F)(F)F	76595728	RADLWLGXRWWBBG-SCSAIBSYSA-N	167.130	0.870	0	40	ACAB	
O=C(O)c1cc2c([nH]1)CCOC2	82402731	UBSCTSBSAAFJLR-UHFFFAOYSA-N	167.164	0.786	0	40	ACAB	
O=C(O)c1cc2nccnc2[nH]1	82404722	SEMBRUAJJVJCEB-UHFFFAOYSA-N	163.136	0.656	0	40	ACAB	
O=C1C[C@H]2CCCCN2C1	83255399	GNBXSXWCRFYWBT-SSDOTTSWSA-N	139.198	0.814	0	40	ACAB	
NC[C@@H]1[C@H]2CCCO[C@@H]12	83267382	BJPABRBUDPGDJY-FSDSQADBSA-N	127.187	0.370	0	40	ACAB	
C[C@@H]1CNC[C@]2(CCOC2)O1	83471821	PTBMPLQSWYVVMM-SFYZADRCSA-N	157.213	0.154	0	40	ACAB	in-vitro
Cn1nc(N)cc1OC(F)F	95348324	SVUHJVPUSLBKPZ-UHFFFAOYSA-N	163.127	0.604	0	40	ACAB	in-vitro
NC(=O)c1c[nH]c2ncnc(Cl)c12	95884084	UDUGGOYXXDQLEP-UHFFFAOYSA-N	196.597	0.710	0	40	ACAB	in-vitro
COCCn1ccc(C)c(CN)c1=O	96524321	TXEKLJIPLOVGSG-UHFFFAOYSA-N	196.250	0.262	0	40	ACAB	
NC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2	100003764	ZTUUVDYQBLRAAC-FSDSQADBSA-N	137.182	0.684	0	40	ACAB	
O[C@@H]1[C@@H]2[C@H]3[C@H]4[C@H]5C[C@H]([C@@H]24)[C@@H]1[C@@H]5[C@H]3O	100693359	RQPANVDSQXLBNR-IQIKQXJQSA-N	178.231	0.096	0	40	ACAB	
COC(=O)/C=C1/CCCN1	104086652	JDVWLHHVKYUADU-WAYWQWQTSA-N	141.170	0.427	0	40	ACAB	in-vitro
O=C1CC[C@H](C(F)F)N1	104692571	WGNSOJGVTADYSE-GSVOUGTGSA-N	135.113	0.530	0	40	ACAB	
CN(C)C[C@@H]1CNCc2nccn2C1	107491495	ZYIOOMBVZCFRCU-VIFPVBQESA-N	194.282	0.164	0	40	ACAB	
CN1CC[C@H]2NCC[C@H]21	148722439	CGRGBDDHYJFITK-RNFRBKRXSA-N	126.203	0.052	0	40	ACAB	
CON(C)C(=O)[C@H]1COC(C)(C)C1	197996616	NRQNZDCNRWYLAF-SSDOTTSWSA-N	187.239	0.821	0	40	ACAB	
O=C(O)C[C@@H]1CNCC1(F)F	213864373	WTFLJLGOQAYIOD-SCSAIBSYSA-N	165.139	0.316	0	40	ACAB	
O=C(O)C[C@@H]1CCNC(=O)CC1	217777702	CMPBOZJPBLSORM-LURJTMIESA-N	171.196	0.377	0	40	ACAB	
CN(C)CCN[C@H]1CCC[C@H]1N	218872537	AWXXKZQYMORDEE-BDAKNGLRSA-N	171.288	0.017	0	40	ACAB	
O[C@H]1C[C@@H]2C[C@@H]3CCCN2[C@@H]3C1	225801348	FNRONCYRWIWBDY-AATLWQCWSA-N	167.252	0.994	0	40	ACAB	
CC1(C)C[C@@H](O)C12CNC2	710681220	LLQAGACUROJRKX-ZCFIWIBFSA-N	141.214	0.367	0	40	ACAB	
CN(C)c1cnccn1	936	UUINNXPPLPDRQX-UHFFFAOYSA-N	123.159	0.543	0	40	ACAB	in-man
N=C(N)c1ccoc1	161811	NPTVCIGQICWSLH-UHFFFAOYSA-N	110.116	0.564	0	40	ACAB	in-vitro
Cc1cc(N2CCN(C)CC2)ncn1	239976	CMTPDRCZFYKXSD-UHFFFAOYSA-N	192.266	0.537	0	40	ACAB	
CNC[C@]12C=C[C@H](C[C@H](O)C1)O2	3851609	ZBJWBKMYJBMAQK-YIZRAAEISA-N	169.224	0.054	0	40	ACAB	
C[C@@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	4087827	OJVQNVMHJWSOSY-MPXCPUAZSA-N	196.202	0.984	0	40	ACAB	
C[C@@H]1C(=O)CCN(C)[C@H]1C	4342482	QVQFNUCLTKVBBY-BQBZGAKWSA-N	141.214	0.916	0	40	ACAB	
COC(=O)/C=C(/C)C(=O)OC	4802926	WQEXBUQDXKPVHR-PLNGDYQASA-N	158.153	0.279	0	40	ACAB	
CC1=CC=CN2C(=O)CC(=O)N=C12	5791642	WFBZPMFCSUKMSZ-UHFFFAOYSA-N	176.175	0.617	0	40	ACAB	
CC(C)(C)c1nc(CN)no1	8729401	DEMYOKSOUVVNGZ-UHFFFAOYSA-N	155.201	0.826	0	40	ACAB	in-vitro
Cc1cnc(C(=O)N2CCC2)cn1	13021111	PZMQPMCHXXVYLX-UHFFFAOYSA-N	177.207	0.631	0	40	ACAB	
CCCC(=O)C(=O)OC	14619948	MBNLVYPIKSWXCT-UHFFFAOYSA-N	130.143	0.529	0	40	ACAB	in-vitro
Oc1cnc2cn[nH]c2n1	18559713	NBXZENUDBQCBJP-UHFFFAOYSA-N	136.114	0.059	0	40	ACAB	
O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1	19411892	CUHRZWVIZJBHKD-IUCAKERBSA-N	198.266	0.034	0	40	ACAB	
CNCc1nnc2ccccn12	19507445	UQXCTICEXNDHAR-UHFFFAOYSA-N	162.196	0.449	0	40	ACAB	in-vitro
OCc1cc(-c2ccncc2)n[nH]1	21985714	NFIYHBYPFZDGDO-UHFFFAOYSA-N	175.191	0.964	0	40	ACAB	in-vitro
O=C1CNC(c2ccccc2)=N1	24716902	KFBMCKOKEPUGSN-UHFFFAOYSA-N	160.176	0.563	0	40	ACAB	
O=C1CCN2CC[C@H]1C2	34179235	SIDKXEOFEHVUSW-LURJTMIESA-N	125.171	0.281	0	40	ACAB	in-vitro
CNc1cccc(C(N)=O)c1	39064654	NZZZOYVRPOWZJQ-UHFFFAOYSA-N	150.181	0.827	0	40	ACAB	
Cc1[nH]cnc1C(=O)N(C)C	39064851	NINQIJHXIDKBHR-UHFFFAOYSA-N	153.185	0.420	0	40	ACAB	
COc1cc2c(cc1CN)OCO2	42873644	QRWGNZIUKGWTPE-UHFFFAOYSA-N	181.191	0.883	0	40	ACAB	
CS[C@@H](C)C(=N)N	43516623	CUKZKDIALWRXTR-VKHMYHEASA-N	118.205	0.674	0	40	ACAB	
CCc1c[nH]c(CN)n1	50182073	LDDGBHZRCXCJMR-UHFFFAOYSA-N	125.175	0.431	0	40	ACAB	
NC[C@H](CO)CC1CC1	51690866	IZKPVKQWPXRXDT-SSDOTTSWSA-N	129.203	0.354	0	40	ACAB	
O=c1[nH]ncc2c(O)cccc12	59918981	GMMMVARINBJYFS-UHFFFAOYSA-N	162.148	0.629	0	40	ACAB	
COc1ccnc(C(=O)O)c1O	82401666	OBHHCPRYWZKEIM-UHFFFAOYSA-N	169.136	0.494	0	40	ACAB	
COC(=O)c1[nH]c(=O)ccc1C	82402756	ZQUMWHVXAFYWCW-UHFFFAOYSA-N	167.164	0.470	0	40	ACAB	
NCC(=O)N1CCC[C@@H]2CCC[C@@H]21	83700541	YKIXPMVWSVTGBV-IUCAKERBSA-N	182.267	0.736	0	40	ACAB	
CCC[C@@H](CCOC)CNN	85396650	HOIJFYAAZNBITQ-QMMMGPOBSA-N	160.261	0.903	0	40	ACAB	
NN1CCC(F)(F)CC1	90612880	ITVFCJREXKUDDU-UHFFFAOYSA-N	136.145	0.591	0	40	ACAB	
CC(C)OC(=O)c1cnn(CCN)c1	96528549	GUVPFDKRHLVAGQ-UHFFFAOYSA-N	197.238	0.407	0	40	ACAB	
Cc1nc2ccc(C(=O)O)cn2n1	96844206	GHPWVWLBSQNYIC-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
Cc1cccc(S(=O)(=O)NN)c1	97889166	QENVVNZJUFRXRD-UHFFFAOYSA-N	186.236	0.147	0	40	ACAB	
COC(=O)[C@@H]1CN=C(C(F)(F)F)O1	98210242	JMCKKBXRDJWBQY-VKHMYHEASA-N	197.112	0.519	0	40	ACAB	
F[C@H]1CNCC[C@H]1F	107266866	BQWQIGWFVSNAHY-UHNVWZDZSA-N	121.130	0.656	0	40	ACAB	
OCCn1ccc(Br)n1	143418831	SAHRWYGGGKIOHK-UHFFFAOYSA-N	191.028	0.638	0	40	ACAB	
CC1(C)[C@@H](O)C[C@@]1(C)O	143710955	JNLQFFLZEDIPNF-CAHLUQPWSA-N	130.187	0.528	0	40	ACAB	
Cc1nn(C)c(=O)n1C[C@H]1CCCO1	585650599	CEVAEZYEZWSCHD-MRVPVSSYSA-N	197.238	0.069	0	40	ACAB	
Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1C	43473	WZQFWTOYCMPGPF-UHFFFAOYSA-N	196.250	0.908	0	40	ACAB	
C[C@]12CCCCC1=[N+]([O-])CN2O	370671	CQCFYDIGAOOIIB-QMMMGPOBSA-N	170.212	0.933	0	40	ACAB	
CCOC(=O)[C@@H](C)C(=O)O	394087	REGOCDRDNZNRMC-BYPYZUCNSA-N	146.142	0.270	0	40	ACAB	in-vitro
CCOC(=O)Cn1nc(C)c(N)c1C	1426797	ITGWPYTXLOLLJQ-UHFFFAOYSA-N	197.238	0.645	0	40	ACAB	
CCOc1ncc(N)c(OCC)n1	1667751	CNVZRWAGKQBXTI-UHFFFAOYSA-N	183.211	0.856	0	40	ACAB	
Cc1csc(=N)n1C	5815933	FXGYKMQCOANANN-UHFFFAOYSA-N	128.200	0.874	0	40	ACAB	
NC[C@H]1CCCC[C@@H]1N	5842663	ZUYYQGFCSKJGDO-RQJHMYQMSA-N	128.219	0.463	0	40	ACAB	in-vitro
C[C@H]1Oc2c(N)cccc2NC1=O	15021851	UHRVKUQPJJFREE-RXMQYKEDSA-N	178.191	0.988	0	40	ACAB	in-vitro
C[C@@H]1CN[C@H]2CCC[C@@H]2O1	18504277	XPEYZSODBOTKKV-CSMHCCOUSA-N	141.214	0.916	0	40	ACAB	
CN(CC(=O)O)c1ccncc1	19506329	NLRLIMZSJXISGQ-UHFFFAOYSA-N	166.180	0.602	0	40	ACAB	
Nc1ccc(N2CCC(O)CC2)cn1	19868209	HZHQLENXGFLKCG-UHFFFAOYSA-N	193.250	0.625	0	40	ACAB	
O=C(Nc1cn[nH]c1)c1ccc[nH]1	35237761	JMXJCAMXGWVSJG-UHFFFAOYSA-N	176.179	0.990	0	40	ACAB	
O=C1N[C@@H]2C=CCC[C@H]12	35837096	ZICVDPIJTAJVJA-NTSWFWBYSA-N	123.155	0.451	0	40	ACAB	
CC(C)(C)N1C(=O)CNC1=O	36756440	MJODWMWEKBBINL-UHFFFAOYSA-N	156.185	0.337	0	40	ACAB	
O=C(O)C[C@@H](O)C1CC1	38391879	VAXCCCJBMJTPIV-RXMQYKEDSA-N	130.143	0.232	0	40	ACAB	
CC(=O)c1cnn2ncccc12	39071042	XAHXLPHHSIIXPR-UHFFFAOYSA-N	161.164	0.932	0	40	ACAB	
Cn1cc(-c2nn(C)cc2C=O)cn1	44495970	KSHGWOUWVYASPS-UHFFFAOYSA-N	190.206	0.633	0	40	ACAB	
COC(=O)c1ccc(CN)[nH]1	45792911	XNERWJGKTKYMRU-UHFFFAOYSA-N	154.169	0.260	0	40	ACAB	
COC[C@](C)(OC)C(=O)O	53198655	HNADYULRAQUUDI-LURJTMIESA-N	148.158	0.123	0	40	ACAB	
CC[C@H](C)NCc1cnc(N)nc1	62717373	LWSKVTGTHMBWMA-ZETCQYMHSA-N	180.255	0.947	0	40	ACAB	
Cc1nc(Cn2ccnc2)no1	64543402	VTKFTPDKXKJTCS-UHFFFAOYSA-N	164.168	0.623	0	40	ACAB	
NCC1CCN(C2COC2)CC1	71791891	GIZLTNAJGHPXLE-UHFFFAOYSA-N	170.256	0.056	0	40	ACAB	
Cc1nc(N)ccc1C=O	72224114	GDPMCZAVFWJCHU-UHFFFAOYSA-N	136.154	0.785	0	40	ACAB	in-vitro
Cn1cc(N)c(N2CCCC2)n1	72339713	GYPVTYIWNZLODS-UHFFFAOYSA-N	166.228	0.603	0	40	ACAB	
NC1CC(O)(C(F)F)C1	82164458	ZGQODFLUYKNYAB-UHFFFAOYSA-N	137.129	0.104	0	40	ACAB	
CC(=O)Nc1ccc(C(=N)N)cc1	82237908	WYBDGIMEBSDRMD-UHFFFAOYSA-N	177.207	0.929	0	40	ACAB	
Cc1nnc([C@H]2CNCCO2)o1	82854258	JKOJBZGKKDYXOG-ZCFIWIBFSA-N	169.184	0.039	0	40	ACAB	in-vitro
O=C(O)c1cc2n(c1)CCOC2	83270149	JTYWROGUKJFFTQ-UHFFFAOYSA-N	167.164	0.717	0	40	ACAB	
O[C@@H]1COC[C@@H]1c1ccccn1	85398629	LHBWBYFEMCDXMW-VXNVDRBHSA-N	165.192	0.556	0	40	ACAB	
CO[C@H](C)c1noc(CCN)n1	86573985	YLTJWJQSVUGCLC-RXMQYKEDSA-N	171.200	0.278	0	40	ACAB	
Nc1cncnc1C(F)F	95097709	FLIPVJAIDGCIOI-UHFFFAOYSA-N	145.112	0.996	0	40	ACAB	
Clc1cn2ncnc2cn1	95932344	COAWTNUWVZJTAQ-UHFFFAOYSA-N	154.560	0.778	0	40	ACAB	
Nc1nccc2[nH]c(C=O)cc12	95935516	YTJSCLQGTFKMGJ-UHFFFAOYSA-N	161.164	0.958	0	40	ACAB	
C1C[C@@]2(CN1)C[C@H](OCC1CC1)CO2	96219978	OULBQORWMHQAEZ-QWRGUYRKSA-N	197.278	0.934	0	40	ACAB	
C[C@H](O)[C@@]1(CN)C[C@@H]1C	110767004	DKSJVOCBDQPCEE-LYFYHCNISA-N	129.203	0.352	0	40	ACAB	
CN[C@H]1CCN(c2ccc(N)cn2)C1	147365303	UUWCRMZTONLBBV-VIFPVBQESA-N	192.266	0.462	0	40	ACAB	
NNc1cccc2[nH]ncc12	200665111	IUAWSSVMGYABJH-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
CN1C(=O)[C@@H](N)[C@]1(C)c1cccs1	256051512	JLFQTLDGYDZUEU-APPZFPTMSA-N	196.275	0.763	0	40	ACAB	
O=C1NC[C@@H]2CCCC[C@@H]12	1577922	JKYNCKNIVHDOKU-NKWVEPMBSA-N	139.198	0.923	0	40	ACAB	
CN(C)c1nc(N)c2nccnc2n1	1614497	BEUOAZQMTOKUSK-UHFFFAOYSA-N	190.210	0.068	0	40	ACAB	
CCN(C)C[C@H](C)O	1634194	KTGCCYKUJUWNFF-LURJTMIESA-N	117.192	0.319	0	40	ACAB	
O=C(O)/C=C/C(=O)Nc1nccs1	13152292	UUHHOCIQPDUBSP-OWOJBTEDSA-N	198.203	0.722	0	40	ACAB	
OCCCc1c[nH]cn1	13747368	DKFVEDKCRIZEEM-UHFFFAOYSA-N	126.159	0.335	0	40	ACAB	in-vitro
CCN1CCN(C[C@@H](N)C(C)C)CC1	19852437	IEUNTQCZVWJEDP-LLVKDONJSA-N	199.342	0.607	0	40	ACAB	
CC(C)c1nccn1C[C@@H](O)CN	20030419	ADFWGSJOSSBPHK-QMMMGPOBSA-N	183.255	0.326	0	40	ACAB	
CC(C)[C@@H](C)NCC(=O)N(C)C	20309705	JKLNBYATHUCZGY-MRVPVSSYSA-N	172.272	0.709	0	40	ACAB	
CO[C@@H]1CC[C@@H]2N[C@@H](C)[C@H](C)N[C@@H]2C1	22579488	FIIRMXFKHUDFRC-QUARPLMYSA-N	198.310	0.892	0	40	ACAB	
C[C@H](C(N)=O)N1CCCCC1	32016253	HUKJYNXDTWJWQN-SSDOTTSWSA-N	156.229	0.346	0	40	ACAB	
O=c1[nH]c(O)nc2nc(Cl)ccc12	32915090	DJHNDPHQSQMESD-UHFFFAOYSA-N	197.581	0.677	0	40	ACAB	
Cn1cc(C(C)(C)N)cn1	33487322	OSXSDUMYPXFKCT-UHFFFAOYSA-N	139.202	0.614	0	40	ACAB	in-vitro
C[C@@](O)(CN)C(F)(F)F	34108629	TYJCFMFELXBCOZ-GSVOUGTGSA-N	143.108	0.258	0	40	ACAB	in-vitro
Nc1ccc(-n2cnnc2)cc1N	34929303	XZATXSILMDHQMP-UHFFFAOYSA-N	175.195	0.432	0	40	ACAB	
Cc1nc(N)sc1N	37594143	LOKDVMWTEJZRAV-UHFFFAOYSA-N	129.188	0.616	0	40	ACAB	
CC(C)C1=N[C@H](C(=O)O)CO1	38530117	VAJPROOEDQJSQS-YFKPBYRVSA-N	157.169	0.524	0	40	ACAB	
CC(=O)Cc1ccnnc1	39068706	QAKHRNBJPCBSJB-UHFFFAOYSA-N	136.154	0.608	0	40	ACAB	
C[C@]1(O)CCC[C@@H]1N	39224688	KKBCPZUWBKCECT-WDSKDSINSA-N	115.176	0.249	0	40	ACAB	
OCCNc1cncc(Cl)n1	42291368	WIGSLNQMPPNMMO-UHFFFAOYSA-N	173.603	0.534	0	40	ACAB	in-vitro
COCC[C@H]1CCNC1	42784168	SKFLASNDSQYPGT-SSDOTTSWSA-N	129.203	0.632	0	40	ACAB	in-vitro
Cn1cc([C@@H]2C[C@H]2CN)cn1	54587037	KWOSURSYQZBUNY-POYBYMJQSA-N	151.213	0.482	0	40	ACAB	
COc1ccnc(CN)c1OC	58824366	KGUSEJCYFZWERN-UHFFFAOYSA-N	168.196	0.558	0	40	ACAB	
NC(=O)[C@H]1COc2ccccc21	69906698	CKYWDOSSIFZKTE-ZETCQYMHSA-N	163.176	0.648	0	40	ACAB	
C[C@H]1CC[C@@H](NCCO)C1	70621854	ZZQIOQXHMKWKTB-JGVFFNPUSA-N	143.230	0.757	0	40	ACAB	in-vitro
C[C@@H](C(N)=O)C1CC1	72209839	DEBJDLHESNGTQT-SCSAIBSYSA-N	113.160	0.518	0	40	ACAB	
CN1CCN(CCC(C)(C)N)CC1	74280816	NXLLNRYJCITPEK-UHFFFAOYSA-N	185.315	0.361	0	40	ACAB	in-vitro
CC[C@H](C(=O)O)C1COC1	82839647	FUNIOTVRTIYHSC-LURJTMIESA-N	144.170	0.744	0	40	ACAB	
C1COC[C@H]([C@H]2COCCN2)C1	82855565	ISMQUSICMNLNJH-RKDXNWHRSA-N	171.240	0.401	0	40	ACAB	
c1cc([C@@H]2CCNCCO2)ncn1	82871426	VQEWAIWIYGHBKP-VIFPVBQESA-N	179.223	0.528	0	40	ACAB	
CON(C)C(=O)[C@@H]1CCCOC1	84638181	VCIXNRGKADOBRY-SSDOTTSWSA-N	173.212	0.433	0	40	ACAB	
O=C(O)c1cnn(CCF)c1	87776011	BDCXXWQWUCDYSQ-UHFFFAOYSA-N	158.132	0.551	0	40	ACAB	in-vitro
c1cnc(CNC2CCNCC2)cn1	91352869	FMBXVFKAHHPCSP-UHFFFAOYSA-N	192.266	0.318	0	40	ACAB	
COC(=O)[C@@H]1CCC(C)(C)NC1	95643205	ZSZCHXGCKWYCSB-SSDOTTSWSA-N	171.240	0.938	0	40	ACAB	
NC1=NCC[C@H](C(F)(F)F)N1	95704697	XQPLGEPIKQRPRQ-GSVOUGTGSA-N	167.134	0.225	0	40	ACAB	
CCOC(=O)[C@@H]1CCOCCC1=O	95764290	FTRZAHWLSIAJSW-SSDOTTSWSA-N	186.207	0.545	0	40	ACAB	in-vitro
OC1C[C@H]2CCC[C@H](C1)N2	100042601	LAZFLHAAIKYNNV-RNFRBKRXSA-N	141.214	0.652	0	40	ACAB	
O=C1N[C@@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@@H]12	104286051	PXVPYHYSHODJCI-JITZTYRVSA-N	161.204	0.553	0	40	ACAB	
Cn1ncc2c1CC[C@@H](CO)C2	104396817	IXLOOBUXHDGAEE-SSDOTTSWSA-N	166.224	0.517	0	40	ACAB	
Nc1ncnn2cc(C=O)cc12	113460203	BLJVITHGIPXRDS-UHFFFAOYSA-N	162.152	0.124	0	40	ACAB	
Nc1cncc2n[nH]cc12	115623081	JJSMGKGRPQGJKA-UHFFFAOYSA-N	134.142	0.540	0	40	ACAB	
CS(=O)(=O)[C@@H]1CC[C@@H](CN)C1	216588842	YDTZTKIVSHQLTI-RNFRBKRXSA-N	177.269	0.158	0	40	ACAB	
COCCCN[C@@H]1CCC[C@H]1N	218869885	IBTCWGDXMUHYTB-RKDXNWHRSA-N	172.272	0.492	0	40	ACAB	
CC1(C)C(=O)N[C@@]2(C(=O)O)CC[C@@H]1C2	225803242	IJPMOMKALGILHQ-LDWIPMOCSA-N	197.234	0.766	0	40	ACAB	
N[C@H]1CC[C@H]1F	257815385	BCPCGXVZMKTSKQ-DMTCNVIQSA-N	89.113	0.446	0	40	ACAB	
CNC(=O)Nc1nccs1	2024849	WQGNGYZSNIXOHK-UHFFFAOYSA-N	157.198	0.894	0	40	ACAB	
CC(=O)N1CCC(NC(C)C)CC1	12359879	SFIVDPWNXSXQNS-UHFFFAOYSA-N	184.283	0.995	0	40	ACAB	
Nc1ccc(-n2cccn2)nc1	12398472	UUOKAVKPEMXSMG-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
O=C1C=CC(=O)N1Cc1ccncc1	13205156	DLCDGDBHDUBEPC-UHFFFAOYSA-N	188.186	0.507	0	40	ACAB	
CCOC(=O)/C=C/CO	14444708	MKGMMNMIMLTXHO-ONEGZZNKSA-N	130.143	0.098	0	40	ACAB	in-vitro
CO/C=C/C(=O)O	14620070	VFUQDUGKYYDRMT-NSCUHMNNSA-N	102.089	0.231	0	40	ACAB	
CCOC(=O)c1c(N)[nH][nH]c1=S	16682979	XMPKRKZOYPQRPB-UHFFFAOYSA-N	187.224	0.831	0	40	ACAB	
CSc1nsc(NN)n1	16928839	YOJIMGDEWFLZKI-UHFFFAOYSA-N	162.243	0.546	0	40	ACAB	
C[C@]1(c2cccnc2)NC(=O)NC1=O	19257574	RBLJGWWUPZXZIC-SECBINFHSA-N	191.190	0.136	0	40	ACAB	in-vitro
Cc1noc([C@@H]2CCN(C)C2)n1	26647687	GFEPBOWKWNAPQC-SSDOTTSWSA-N	167.212	0.797	0	40	ACAB	
C[C@H]1C[C@H]1C(=O)NC(C)(C)CO	32719975	SRWDWPNJIPANHD-NKWVEPMBSA-N	171.240	0.530	0	40	ACAB	
O=C(O)[C@@H](CO)Cc1ccccc1	34007358	RDUHFHDKXQBHMH-SECBINFHSA-N	180.203	0.922	0	40	ACAB	in-vitro
COc1c(C)c[n+]([O-])cc1C	34087667	QVLHHDZWTFJIPA-UHFFFAOYSA-N	153.181	0.945	0	40	ACAB	in-vitro
C[C@@H]1CCCC[C@@]1(O)CN	35278955	RZNRQOBLTCHJRS-HTQZYQBOSA-N	143.230	0.886	0	40	ACAB	
Cc1cc(C(=O)O)cnc1N	35569729	PCTFDWCOJRKBDY-UHFFFAOYSA-N	152.153	0.670	0	40	ACAB	
C[C@H](C1CC1)N1C(=O)C=CC1=O	35733761	QOYHKRNBTUYMMM-ZCFIWIBFSA-N	165.192	0.710	0	40	ACAB	in-vitro
N[C@H]1c2ccccc2C[C@H]1N	38282090	WDXURXJYTUFEPX-BDAKNGLRSA-N	148.209	0.570	0	40	ACAB	
CO[C@H]1C=C[C@H](O)C1	39259755	ABYAXJPWNDLTMQ-WDSKDSINSA-N	114.144	0.322	0	40	ACAB	
CC1=C[C@@H](O)CC(=O)O1	40448204	ULKJUJHINFNHDB-RXMQYKEDSA-N	128.127	0.198	0	40	ACAB	
COC(=O)/C=C/c1nccn1C	40539523	HOAZWVSXNZJOQH-ONEGZZNKSA-N	166.180	0.606	0	40	ACAB	
N[C@@H]1CN(c2ccccc2)C1=O	45823770	YUJJTFVMOLATBS-MRVPVSSYSA-N	162.192	0.361	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H](CN)CCO1	69857852	KNCAVDCDYJAUJB-RQJHMYQMSA-N	129.203	0.760	0	40	ACAB	in-vitro
CC(C)Cn1sc(N)nc1=O	72226363	INMQEHLLTVVWGQ-UHFFFAOYSA-N	173.241	0.543	0	40	ACAB	
COc1cc(C)nc(C=O)n1	75539366	TWPNLDYHOSMRLY-UHFFFAOYSA-N	152.153	0.606	0	40	ACAB	
CC[C@]1(N)CCOC1	76570602	XPTBSIRVRXHOLG-LURJTMIESA-N	115.176	0.514	0	40	ACAB	in-vitro
CCOC(=O)C[C@H]1CCNC(=O)C1	79031697	SFBMPNSYLYPQDF-ZETCQYMHSA-N	185.223	0.466	0	40	ACAB	
CN(C[C@@H]1CCN(CCN)C1)C1CC1	79419044	OTNOXBTUUJYIKF-JTQLQIEISA-N	197.326	0.361	0	40	ACAB	
COCCn1cccc(C=O)c1=O	82664216	CQVWKLZCYKAFCC-UHFFFAOYSA-N	181.191	0.307	0	40	ACAB	
O=C(O)[C@H]1N[C@H]2C[C@H]1C(F)(F)C2	100450909	LMCCQEIWUPDSEY-LMVFSUKVSA-N	177.150	0.457	0	40	ACAB	
CN1[C@@H]2CNC(=O)C[C@H]1[C@@H]1CC[C@@H]2C1	104126436	WMMLURWWZAIQSL-DOLQZWNJSA-N	194.278	0.605	0	40	ACAB	
CCCCn1nnc(C(=O)OC)c1O	104233102	FDYCUMOVMQJVHP-UHFFFAOYSA-N	199.210	0.570	0	40	ACAB	
C#C[C@@H]1CCO1	163854605	ADMZVQKLKIHRLR-RXMQYKEDSA-N	82.102	0.409	0	40	ACAB	
CCCN1CC[C@@H](N)[C@@H](F)C1	252478456	AMSZEDVBSNCLHD-JGVFFNPUSA-N	160.236	0.768	0	40	ACAB	
OC[C@H]1[C@@H]2C[C@H]3NC[C@H]1[C@H]3C2	950757482	IVYPWVYKYLTMGJ-QKAWAISNSA-N	153.225	0.223	0	40	ACAB	
CON1C(=O)c2ccccc2C1=O	129390	VTULOVFSIMMKKO-UHFFFAOYSA-N	177.159	0.844	0	40	ACAB	
CNc1nccnc1C(=O)OC	337829	YJHCZYUYDOKSFR-UHFFFAOYSA-N	167.168	0.305	0	40	ACAB	
CC[C@]1(C)OC(=O)N(C)C1=O	1530771	VQASKUSHBVDKGU-ZETCQYMHSA-N	157.169	0.764	0	40	ACAB	world
C[C@@H](O)CC[C@H](O)CCCO	1769346	VPJIDASIZYCWGX-HTQZYQBOSA-N	162.229	0.281	0	40	ACAB	
NC(=O)[C@@H](O)C1CCCCC1	2042525	MWYCEGYVPYAVBR-ZETCQYMHSA-N	157.213	0.413	0	40	ACAB	
O=C(O)CCC(=O)Nc1ncccn1	5605201	LLAHJEBCQMUHJN-UHFFFAOYSA-N	195.178	0.280	0	40	ACAB	
[O-][n+]1cn(O)c2c1CCCC2	5605234	JXTVMHYRNXXNFU-UHFFFAOYSA-N	154.169	0.238	0	40	ACAB	
CC(C)c1n[nH]c(CC(=O)O)n1	14000440	HGZUYYDHNDOCLA-UHFFFAOYSA-N	169.184	0.555	0	40	ACAB	
CCC1=C(CO)C(=O)OC1	19048125	PHPQDDTYOQUDOX-UHFFFAOYSA-N	142.154	0.242	0	40	ACAB	
Cc1nc([C@@H]2CCCCN2)cc(=O)[nH]1	19685937	UKUHLVVTKTVNDF-QMMMGPOBSA-N	193.250	0.893	0	40	ACAB	
c1cnc(C[C@@H]2CNCCOC2)nc1	20445352	YBXOUTQCYHOZPP-SECBINFHSA-N	193.250	0.255	0	40	ACAB	
O=C(O)c1ccc2c(c1O)OCO2	32204165	SBMAXSKHTYXTKD-UHFFFAOYSA-N	182.131	0.819	0	40	ACAB	
O=C1c2ccccc2OC[C@H]1O	34016829	HWDVENVZFGMCRE-SSDOTTSWSA-N	164.160	0.623	0	40	ACAB	
CC[C@H]1CNC(=O)O1	34129501	ZSIFASRPEVGACI-BYPYZUCNSA-N	115.132	0.505	0	40	ACAB	
CNc1nc(N)nc(SC)n1	34375946	NKJBDXIYARFZLE-UHFFFAOYSA-N	171.229	0.217	0	40	ACAB	
NCC1(N2CCCC2)CCOCC1	36304764	IYCPWSGUSDEAPB-UHFFFAOYSA-N	184.283	0.590	0	40	ACAB	in-vitro
N[C@@H](c1cccc(F)c1)[C@H](O)C(=O)O	40710627	XVPSWGNJNOSORO-YUMQZZPRSA-N	199.181	0.271	0	40	ACAB	
C[C@@H](CC(=O)O)N1CCC[C@H](N)C1	42289072	LGHNCFBUACNWBQ-YUMQZZPRSA-N	186.255	0.273	0	40	ACAB	
c1cnc(N[C@H]2CCNC2)nc1	52093915	YDGWWNRXHXZWPS-ZETCQYMHSA-N	164.212	0.250	0	40	ACAB	in-vitro
O=C(O)[C@H]1CNC[C@H]1C(F)(F)F	70184933	PDWZJYCKCFENCX-IUYQGCFVSA-N	183.129	0.469	0	40	ACAB	
CN(C)C(=O)c1cc(N)ccc1CO	72209230	YVLBHMUMLHZJTJ-UHFFFAOYSA-N	194.234	0.463	0	40	ACAB	
C[C@@H](O)c1ccc(=O)[nH]c1	72225653	ZQHKZUNROUYLIY-RXMQYKEDSA-N	139.154	0.428	0	40	ACAB	
Cc1nn(C)c2c1NC(=O)CO2	74942033	PNHVBKAJAACYOR-UHFFFAOYSA-N	167.168	0.059	0	40	ACAB	in-vitro
O=C(O)c1ccnn1CC1CC1	80051031	VRQLNWZTZICXMQ-UHFFFAOYSA-N	166.180	0.991	0	40	ACAB	in-vitro
c1cnnc([C@H]2CCCN2)c1	82840249	WIWDHRPDWNOQOJ-SSDOTTSWSA-N	149.197	0.901	0	40	ACAB	
Nc1nccnc1S	84231771	HRTBQOIJRXTFRD-UHFFFAOYSA-N	127.172	0.348	0	40	ACAB	in-vitro
Nc1cnccc1OC1COC1	95098367	GNILDBPJTYEHKX-UHFFFAOYSA-N	166.180	0.441	0	40	ACAB	
C[C@H](N)[C@H]1CCCCO1	95218356	ZAZPZBYFJCQFDP-NKWVEPMBSA-N	129.203	0.903	0	40	ACAB	in-vitro
N[C@@H]1N=C(C(F)(F)F)C=CO1	95628524	MMYZTYXFAFJXAV-SCSAIBSYSA-N	166.102	0.776	0	40	ACAB	
CN1CCOC[C@]2(CCCNC2)C1	96229334	BVCPRJPZIZXPLM-JTQLQIEISA-N	184.283	0.318	0	40	ACAB	
Cc1ccc(S(N)(=O)=O)c(C)n1	98175547	UFZUUGJTNXYMAA-UHFFFAOYSA-N	186.236	0.346	0	40	ACAB	
FC1=CCNC1	199707014	LUTBBSKDGQJPJM-UHFFFAOYSA-N	87.097	0.443	0	40	ACAB	
COC(=O)[C@@H]1NCCn2cc(C)nc21	217728088	NDSAJOOMSJWOKS-SSDOTTSWSA-N	195.222	0.009	0	40	ACAB	
CCn1cc(C)nc1CO	252514832	FABQIOUUMTYOTM-UHFFFAOYSA-N	140.186	0.704	0	40	ACAB	
COC[C@H](C)CNC1CSC1	307912790	YFGSFRLDISHQNH-SSDOTTSWSA-N	175.297	0.974	0	40	ACAB	
CCC1(CC)OC[C@H]1N	953009660	CHERZVAWQLSVGE-ZCFIWIBFSA-N	129.203	0.903	0	40	ACAB	
COC(=O)NC[C@H](O)CCSC	1775967566	WTBLTHYYYHNMGV-ZCFIWIBFSA-N	193.268	0.456	0	40	ACAB	
CC(C)=C1CC(=O)N(C)C1=O	1069172	OVGIYEHMHVSZOG-UHFFFAOYSA-N	153.181	0.712	0	40	ACAB	
CCN(CC)C(=O)c1ccc[n+]([O-])c1	2159999	QVMCONZXDUORQS-UHFFFAOYSA-N	194.234	0.802	0	40	ACAB	
COC(=O)/C=C(/C)CC(=O)OC	5132120	GBQBEQOEGMZCOH-XQRVVYSFSA-N	172.180	0.669	0	40	ACAB	
CN(C)CCCNC(=O)C1CC1	6125811	VHBXEZKAPVPLFW-UHFFFAOYSA-N	170.256	0.464	0	40	ACAB	
Cn1cnnc1SC(=O)C1CC1	6828374	MNFPJPHEVULMRP-UHFFFAOYSA-N	183.236	0.844	0	40	ACAB	
CC(C)CNc1cn[nH]c(=O)n1	7996401	LBNHZQJOQQNJPE-UHFFFAOYSA-N	168.200	0.233	0	40	ACAB	
C[C@@H]1NCC[C@@H](O)[C@@H]1C	13562437	RSBKVKZYGJSCDI-DSYKOEDSSA-N	129.203	0.365	0	40	ACAB	
O=C(O)c1nocc1O	14980359	CGLGFQXJBUOAAP-UHFFFAOYSA-N	129.071	0.078	0	40	ACAB	in-vitro
Nc1ccc2c(C(=O)O)[nH]nc2c1	14983604	DTWBPHVPQMMVNK-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
Nc1ncn(CC(F)(F)F)n1	20348930	ZOARWOHUVZDDNB-UHFFFAOYSA-N	166.106	0.423	0	40	ACAB	in-vitro
NCC[P@](=O)(O)c1ccccc1	31719915	LOGDWFQPIWPPMI-UHFFFAOYSA-N	185.163	0.541	0	40	ACAB	
NC(=O)c1c(O)cccc1F	34498179	DHNYGSKZXMZJIA-UHFFFAOYSA-N	155.128	0.630	0	40	ACAB	in-vitro
CCc1nc(C(C)(C)N)no1	36762705	LENWSPLYWGKMCZ-UHFFFAOYSA-N	155.201	0.826	0	40	ACAB	in-vitro
Nc1ccc(N2CC[C@@H](O)C2)nc1	42783513	KTZANZYEZRAGNO-MRVPVSSYSA-N	179.223	0.235	0	40	ACAB	
N[C@H](CO)Cc1nccs1	44464318	SVEUUZCWYGJFOV-YFKPBYRVSA-N	158.226	0.005	0	40	ACAB	
N[C@@H]1CCOc2ccc(F)cc2[C@H]1O	62567982	NKPAXIGUBQQRNG-PSASIEDQSA-N	197.209	0.969	0	40	ACAB	
CC(C)(C)OC(=O)CC1CNC1	81738511	PBYYFMDWHCPWQG-UHFFFAOYSA-N	171.240	0.938	0	40	ACAB	
CCOC(=O)C[C@H]1CCN(C)C1	82046761	WIWJFRTXGZCEFE-MRVPVSSYSA-N	171.240	0.891	0	40	ACAB	
Nc1ccn2ncc(C(=O)O)c2c1	82398509	HDFMKHWLGQHWEF-UHFFFAOYSA-N	177.163	0.615	0	40	ACAB	
O=C1C[C@@H](C2CCC2)CN1	82707780	CVRJEQBETQXNIG-SSDOTTSWSA-N	139.198	0.923	0	40	ACAB	
CCN1CCC2=C(CCC(=O)N2)C1	82728967	CSWCFAKNPVSQMY-UHFFFAOYSA-N	180.251	0.876	0	40	ACAB	
C[C@H]1C[C@@H](C)NC[C@@H]1C(=O)O	82846080	ZKTHEMWRLUCOGJ-XVMARJQXSA-N	157.213	0.705	0	40	ACAB	
C[C@H]1CNC[C@@H](C)C1O	95090992	XWMNKXXLTZKPQA-MEKDEQNOSA-N	129.203	0.223	0	40	ACAB	
O=CN[C@H]1CCCCC1=O	98213563	NTNUVPYIXSPJFC-LURJTMIESA-N	141.170	0.244	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100079337	JSYLGUSANAWARQ-ZTYPAOSTSA-N	155.197	0.444	0	40	ACAB	in-vitro
O=C(CO)[C@@H]1C[C@@H]2C=C[C@@H]1C2	102949038	ZLNQXDOEGPAEBF-BWZBUEFSSA-N	152.193	0.760	0	40	ACAB	
CC(C)Cn1cnc(N)c1C(=O)O	107345491	CAJMRIXCUBMSKO-UHFFFAOYSA-N	183.211	0.820	0	40	ACAB	
O[C@]1(CC2CC2)CCNC1	161152857	PCJCNVQNQWNVRM-QMMMGPOBSA-N	141.214	0.511	0	40	ACAB	
C[C@@H]1CNCC[C@H]1F	215839796	QWGMFAONKCPGHV-PHDIDXHHSA-N	117.167	0.954	0	40	ACAB	
Cc1cc(C)n([C@@H]2COC[C@H]2O)n1	306392327	ZWXNMMMXMSHCTO-RKDXNWHRSA-N	182.223	0.432	0	40	ACAB	
COC(=O)c1cc(N)c(N)c(F)c1	575638074	NXBOQHWWLAMOND-UHFFFAOYSA-N	184.170	0.777	0	40	ACAB	
CC=CCO	1857777500	WCASXYBKJHWFMY-UHFFFAOYSA-N	72.107	0.555	0	40	ACAB	
CN1CCCN(c2ccncn2)CC1	1889059921	UMNGAANZFRSWNZ-UHFFFAOYSA-N	192.266	0.619	0	40	ACAB	
NNc1nnc2ccccc2n1	162422	YBCXKCPCOHBZIO-UHFFFAOYSA-N	161.168	0.310	0	40	ACAB	
CC(=O)OCCCOC(C)=O	1757884	DSVGICPKBRQDDX-UHFFFAOYSA-N	160.169	0.503	0	40	ACAB	in-vitro
CCn1cc(C)c(=O)n(CC)c1=O	2571653	UZYUKPJXAMAIRU-UHFFFAOYSA-N	182.223	0.358	0	40	ACAB	
C[C@H](O)CCCC(=O)O	4218504	YDCRNMJQROAWFT-YFKPBYRVSA-N	132.159	0.622	0	40	ACAB	endogenous,in-man
Cc1c(NC(N)=S)cnn1C	4298904	IDPCSJVPBANTPJ-UHFFFAOYSA-N	170.241	0.384	0	40	ACAB	
c1cnc(-n2ccnc2)nc1	7991023	WQMHSYISOHEFSU-UHFFFAOYSA-N	146.153	0.662	0	40	ACAB	
Cc1c(N)cnn1[C@H](C)C(=O)O	12397003	WXQXKLZMIYCHNN-RXMQYKEDSA-N	169.184	0.419	0	40	ACAB	in-vitro
COc1cc(N)c(OC)nn1	13284945	YLMFMYQWOHTXPS-UHFFFAOYSA-N	155.157	0.076	0	40	ACAB	
COC(=O)[C@@]12CCCN(CC1)C2	13824101	VKAXQCQHGFANDY-VIFPVBQESA-N	169.224	0.645	0	40	ACAB	
CC(C)[C@H](O)C(=O)N(C)C	14488978	DZMNFYOLJFQSEP-LURJTMIESA-N	145.202	0.092	0	40	ACAB	
CCc1c(C)nc[nH]c1=O	16855730	YFQYHKFLGGGCFR-UHFFFAOYSA-N	138.170	0.641	0	40	ACAB	
CC[C@@H](CO)NC1CCN(C)CC1	20194487	PIRFADWIPKFWCI-VIFPVBQESA-N	186.299	0.441	0	40	ACAB	
Cc1cccc([C@@H](O)C(=O)O)n1	21985041	SXTABPKZGDVSOE-SSDOTTSWSA-N	167.164	0.508	0	40	ACAB	
C[C@@H]1CN(C(C)(C)CN)C[C@@H](C)O1	22921433	OTOBTLZVXNJQAW-RKDXNWHRSA-N	186.299	0.833	0	40	ACAB	in-vitro
O[C@@H]1COc2cnccc21	25922228	PPTDIKMUCVBKQJ-ZCFIWIBFSA-N	137.138	0.507	0	40	ACAB	in-vitro
CC(=O)OC/C=C\CN1CCOCC1	31947081	DTCLHOGJXBEUAG-IHWYPQMZSA-N	199.250	0.438	0	40	ACAB	
C[C@@H](CO)Nc1ccc(Cl)nn1	35607033	PJJZMYFAZVXVIB-YFKPBYRVSA-N	187.630	0.923	0	40	ACAB	
C[C@H]1COCCN1C[C@@H](C)N	35775376	WNGYSVZNVNLSJP-SFYZADRCSA-N	158.245	0.054	0	40	ACAB	
NCCCNCc1ccccn1	37713415	YLAKXGRIFZNJJM-UHFFFAOYSA-N	165.240	0.520	0	40	ACAB	
CC(=O)c1cnc2ncccn12	39071049	QBKNFNMOYDUGAF-UHFFFAOYSA-N	161.164	0.932	0	40	ACAB	
C[C@](N)(Cc1ccccn1)C(=O)O	39236309	XNXBOBZYBGZYEA-VIFPVBQESA-N	180.207	0.426	0	40	ACAB	
Cc1nc(C)n(C[C@H]2CCCNC2)n1	43472196	ANUYVQZAPFNGTA-JTQLQIEISA-N	194.282	0.895	0	40	ACAB	in-vitro
COC[C@@H](C)OC[C@@H](C)OC(C)=O	64527784	LAVARTIQQDZFNT-HTQZYQBOSA-N	190.239	0.990	0	40	ACAB	
Cc1ccc2c(n1)NC(=O)CO2	66354560	JOVBARNMXQYDDI-UHFFFAOYSA-N	164.164	0.721	0	40	ACAB	in-vitro
O=c1ccnc(C2CCNCC2)[nH]1	71024790	MJICLXPMCSTXOS-UHFFFAOYSA-N	179.223	0.237	0	40	ACAB	
CC(C)n1cc(N)c(N)n1	72339722	FKVMRLNYHWZXRZ-UHFFFAOYSA-N	140.190	0.628	0	40	ACAB	
COc1cc(N)ccc1CO	75844587	MUWKADCGWOJZEM-UHFFFAOYSA-N	153.181	0.770	0	40	ACAB	
O=C(O)C[C@H]1CCCC(=O)N1	82406091	GQAFTUMTSHDPRD-RXMQYKEDSA-N	157.169	0.130	0	40	ACAB	in-vitro
CSC1=NC(=O)C2=CC=NC2=N1	83750035	RTBVOHJGHCSPRA-UHFFFAOYSA-N	179.204	0.655	0	40	ACAB	
Cc1cc(C(=O)O)n(CCF)n1	95098655	POTGHTAZHAJKGO-UHFFFAOYSA-N	172.159	0.859	0	40	ACAB	
COC(=O)c1sccc1CN	95836008	MMWQALKHHPSNNY-UHFFFAOYSA-N	171.221	0.993	0	40	ACAB	
COc1cc(N)nn1C	95883747	NYQMOQCOKPHMEB-UHFFFAOYSA-N	127.147	0.011	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CC[C@H](C)N1	95924648	FZBQCOBVXDOWIT-WDSKDSINSA-N	143.186	0.300	0	40	ACAB	
CCCn1cc(N)c(C(=O)OC)n1	96511800	PMKYDAXQZWOYFY-UHFFFAOYSA-N	183.211	0.662	0	40	ACAB	
CC1(C(=O)O)CCS(=O)(=O)CC1	98213797	ATQHGENFZNCQDE-UHFFFAOYSA-N	192.236	0.286	0	40	ACAB	
CCn1c(C(=O)O)cccc1=O	98214086	GWCRVVADHPQNNB-UHFFFAOYSA-N	167.164	0.566	0	40	ACAB	
Cc1cc(C=O)c(C)nn1	107323885	KLCREUYGKXEJEU-UHFFFAOYSA-N	136.154	0.906	0	40	ACAB	
O=C1[C@H]2[C@H]3C[C@H]1[C@H](C(=O)O)[C@@H]32	169487629	YUOZAHBGIJALKD-RUTHBDMASA-N	152.149	0.152	0	40	ACAB	
O=C1C[C@@]2(CC[C@@H](CO)C2)CN1	215165260	VJTBAEOAOGMCAJ-APPZFPTMSA-N	169.224	0.285	0	40	ACAB	
CC(=O)O[C@H]1CC[C@H]1O	306756948	MWOBDFJOGPXZOH-RITPCOANSA-N	130.143	0.073	0	40	ACAB	
COC(=O)C1CC(C(C)(C)O)C1	584600406	LHVACPUUOADGAP-UHFFFAOYSA-N	172.224	0.957	0	40	ACAB	
CC(=O)NCC12CC(C1)C2	952985103	WUELZBNSIIGKTD-UHFFFAOYSA-N	139.198	0.923	0	40	ACAB	
CN1CCC[C@@H]2NC[C@H]21	953028960	LQHWPNBTKIXBNO-NKWVEPMBSA-N	126.203	0.052	0	40	ACAB	
CN(C)CCOC(=O)c1ccco1	187994	OVRDRDFVGLJLNB-UHFFFAOYSA-N	183.207	0.998	0	40	ACAB	biogenic
O=C(O)c1ncnn1-c1ccccc1	1611277	TXUMGEBWOCUGIS-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	
CC(C)=C1CC(=O)NC1=O	1643376	AYWJVFYFWUYCTB-UHFFFAOYSA-N	139.154	0.369	0	40	ACAB	
Cc1ncc(CO)c(C)n1	1644844	CLKRHIBHXHFDSI-UHFFFAOYSA-N	138.170	0.586	0	40	ACAB	in-vitro
CN(C=O)c1ccc(N(C)C=O)cc1	1688174	LVCDBHZOCHRHCQ-UHFFFAOYSA-N	192.218	0.872	0	40	ACAB	
O=C(O)c1ccn(Cn2cccn2)n1	2535140	UZKICSZQRWOVKR-UHFFFAOYSA-N	192.178	0.284	0	40	ACAB	
CC(=O)NC(C(N)=O)=C(Cl)Cl	3164818	YEPPELLFKGHWFY-UHFFFAOYSA-N	197.021	0.255	0	40	ACAB	
O=C(O)[C@H](O)c1ccsc1	4088435	SYSIWCFUWJWRHD-RXMQYKEDSA-N	158.178	0.866	0	40	ACAB	
O=C(O)[C@H]1CCc2ccc(O)nc21	11804024	CKTWFQMQIVPATO-LURJTMIESA-N	179.175	0.902	0	40	ACAB	
Nn1cc(-c2ccc(F)cc2)nn1	16429602	RQMNIWGPTMNXLX-UHFFFAOYSA-N	178.170	0.798	0	40	ACAB	
Nc1nc2sccc2c(=O)[nH]1	36222654	TZKXCIKFJQSZHT-UHFFFAOYSA-N	167.193	0.567	0	40	ACAB	
CNC(=O)c1ccc(Cl)nn1	37485508	WLHDRODMZTWYPH-UHFFFAOYSA-N	171.587	0.490	0	40	ACAB	in-vitro
C[C@@H]([C@H]1CCNC1)N(C)C	38582271	NNGZGGWCIUUAEX-YUMQZZPRSA-N	142.246	0.546	0	40	ACAB	
CCCCn1cc(CO)nn1	39259547	BXBAADDDPIDOCA-UHFFFAOYSA-N	155.201	0.571	0	40	ACAB	
COC(=O)[C@H]1[C@H]2CC[C@@H]2[C@H]1C(=O)OC	45027735	IRWZCJORYRHNJA-DKXJUACHSA-N	198.218	0.605	0	40	ACAB	
C[C@](O)(CN)c1ccco1	71372527	HCEFDRFLECEKNL-ZETCQYMHSA-N	141.170	0.446	0	40	ACAB	in-vitro
O=C(O)c1[nH]nnc1-c1ccncc1	75395311	SHRUJYCUEGMQOM-UHFFFAOYSA-N	190.162	0.565	0	40	ACAB	
O=C(O)c1cncn1C[C@@H]1CCCO1	75518732	ALZMDNNQKXBNDG-ZETCQYMHSA-N	196.206	0.760	0	40	ACAB	
Cc1cc(CN)ccc1S(C)(=O)=O	75772137	XFGZTRLOUKGEBC-UHFFFAOYSA-N	199.275	0.857	0	40	ACAB	in-vitro
C[C@H]1COCC1=O	76569981	GGMAHWLGPQOVSJ-BYPYZUCNSA-N	100.117	0.222	0	40	ACAB	
O=C1NCC[C@@H]2C=CC=C[C@H]12	77869071	LKFYWEGWCBDTTB-YUMQZZPRSA-N	149.193	0.865	0	40	ACAB	
CN1CCC(COCC(=O)O)CC1	79390297	CLUHQTVUGOBJOK-UHFFFAOYSA-N	187.239	0.429	0	40	ACAB	
Cc1n[nH]c(C)c1N1CCNCC1	82873040	YKRUVXPOPBITEA-UHFFFAOYSA-N	180.255	0.436	0	40	ACAB	
CN1CC[C@@H](O)C(F)(F)C1	84309083	BSUIXAFRVBJAOF-RXMQYKEDSA-N	151.156	0.318	0	40	ACAB	
OCC1CN(CC(F)(F)F)C1	84989689	VPBVSAYYNXJADB-UHFFFAOYSA-N	169.146	0.473	0	40	ACAB	
O=c1[nH]ccc2[nH]ncc12	89220358	SWENTSLBISOJDB-UHFFFAOYSA-N	135.126	0.251	0	40	ACAB	in-vitro
Cc1cccc(C=O)c1OCC(N)=O	95095119	GCMDDARRZLSCDK-UHFFFAOYSA-N	193.202	0.672	0	40	ACAB	
COC(=O)[C@@H]1NC[C@H]2[C@@H]1C2(C)C	96031472	KCIDWDVSBWPHLH-LYFYHCNISA-N	169.224	0.403	0	40	ACAB	in-vitro
CC(=O)c1ccnc(CO)c1	98175210	AQYZGEYXKACSJG-UHFFFAOYSA-N	151.165	0.777	0	40	ACAB	
O=C1N[C@H]2[C@@H]3CC[C@H](C3)[C@@H]12	100396746	NPAUQPZSOILENA-GBNDHIKLSA-N	137.182	0.531	0	40	ACAB	
N[C@@H]1[C@@H]2CCCO[C@H]21	100639932	HEOZZUBPQNUUPG-KVQBGUIXSA-N	113.160	0.123	0	40	ACAB	in-vitro
CC(C)N1[C@H]2CNC[C@H]1COC2	101885990	DQDWNOGTDNAKEF-IUCAKERBSA-N	170.256	0.067	0	40	ACAB	
COc1[nH]c(O)nc2nccc1-2	104403239	OCRZHKBWVATKJW-UHFFFAOYSA-N	165.152	0.624	0	40	ACAB	
C[C@@H](O)c1cocn1	144669278	OWJPEVHMFUFTOE-SCSAIBSYSA-N	113.116	0.728	0	40	ACAB	
C[C@@H]1C[C@](C)(CO)CC1=O	217889780	ZZGFLLWTXPLCPW-SVRRBLITSA-N	142.198	0.984	0	40	ACAB	
CON(C)C(=O)[C@H]1CCC(C)(C)O1	256054714	XMBXYBUVOZBJJI-SSDOTTSWSA-N	187.239	0.964	0	40	ACAB	
CCOC(=O)[C@@H]1CC[C@@H]1CO	259936870	BGZYKNGWFHOYNS-RNFRBKRXSA-N	158.197	0.568	0	40	ACAB	
Cc1nc2n(n1)CC(O)=N[C@@H]2C	328578385	JVHSTEANIQIQDW-SCSAIBSYSA-N	166.184	0.618	0	40	ACAB	
O=C(c1cc[nH]n1)N1CCC[C@H]1CF	334305209	GGHJPUXZEVTMGX-ZETCQYMHSA-N	197.213	0.984	0	40	ACAB	
O=C1NCC[C@@H]1Oc1ccccn1	585655029	RRVRSJJRMXHOON-ZETCQYMHSA-N	178.191	0.349	0	40	ACAB	
CN1C[C@@H]2CC[C@H](C1)C2O	1706457	KIASKTGTUFTIIV-DHBOJHSNSA-N	141.214	0.319	0	40	ACAB	
O=C1NC(=O)[C@@H]2CCCC[C@@H]2N1	1718522	RHSYECGMHASHCW-RITPCOANSA-N	168.196	0.385	0	40	ACAB	
CC(C)Sc1nc(N)cc(=O)[nH]1	6493115	FGDANRYLLKOHPV-UHFFFAOYSA-N	185.252	0.853	0	40	ACAB	
CCOC(=O)Cc1c[nH]nc1O	6658021	BRORSPQRZOXSPF-UHFFFAOYSA-N	170.168	0.221	0	40	ACAB	
CN[C@@H](C)CC(=O)OC	13347080	HMEOAJAQJYMXBL-YFKPBYRVSA-N	131.175	0.157	0	40	ACAB	
C[C@@H]1CCCN(C(N)=S)C1	22215471	FBICUCVLNVRHCE-ZCFIWIBFSA-N	158.270	0.962	0	40	ACAB	in-vitro
C[C@@H]1C[C@H]1C(=O)NC(C)(C)CO	32719973	SRWDWPNJIPANHD-RNFRBKRXSA-N	171.240	0.530	0	40	ACAB	
CCOC(=O)[C@H](N)c1cccnc1	34414602	KLTZBIMNQOQJMW-MRVPVSSYSA-N	180.207	0.645	0	40	ACAB	
COc1cc(C(=O)O)nc(C(=O)O)c1	35653845	INGKNNWONGEVCL-UHFFFAOYSA-N	197.146	0.487	0	40	ACAB	
NCCN1CCC[C@H](F)C1	39079572	ZDSQYCHUPBZWNG-ZETCQYMHSA-N	146.209	0.379	0	40	ACAB	
COC(=O)[C@H]1C=C[C@H](N)C1	39083045	ANVYHALMQXHQSG-WDSKDSINSA-N	141.170	0.063	0	40	ACAB	in-vitro
Cc1cc(S(N)(=O)=O)sn1	39326030	RLSOEMFZACXWRY-UHFFFAOYSA-N	178.238	0.099	0	40	ACAB	in-vitro
O[C@H]([C@@H]1CCOC1)C(F)(F)F	43367860	WPMRYUXKQGRDQO-RFZPGFLSSA-N	170.130	0.946	0	40	ACAB	in-vitro
CCn1cc(CO[C@@H]2CCNC2)cn1	51782683	MNJYNSXTZKHBLJ-SNVBAGLBSA-N	195.266	0.782	0	40	ACAB	in-vitro
Cc1nnc(CN2CCCC2)o1	62639301	KVPUHCZUXYXCLJ-UHFFFAOYSA-N	167.212	0.974	0	40	ACAB	
Cc1c(N)cc(=O)[nH]c1Cl	71255550	SBKWKDRSUBCFAE-UHFFFAOYSA-N	158.588	0.919	0	40	ACAB	
CCOC(=O)Cn1cc(C(C)=O)nn1	72155161	BZTIQLZCLBJUKO-UHFFFAOYSA-N	197.194	0.044	0	40	ACAB	
C[C@H](N)c1nc([C@H]2CCCO2)n[nH]1	82510253	JPLDGOJNDDMJEU-NTSWFWBYSA-N	182.227	0.676	0	40	ACAB	
CN(C)C(=O)N(C)C1CCNCC1	83824149	DZUZLBTZNLUFDR-UHFFFAOYSA-N	185.271	0.352	0	40	ACAB	
COC(=O)[C@@H]1CCC[C@H]1CN	84305669	YIGIXTPUHJVGNC-NKWVEPMBSA-N	157.213	0.534	0	40	ACAB	
O=C1N=Cc2cccc(CO)c21	85345505	QSZSTANZAFMRFQ-UHFFFAOYSA-N	161.160	0.752	0	40	ACAB	
C[C@@H](O)[C@](C)(Cl)S(C)(=O)=O	96520339	PFQPBVYKFTWDHX-RFZPGFLSSA-N	186.660	0.367	0	40	ACAB	
FC(F)OCC1CNC1	98095473	BRNIYKPLAWJHAW-UHFFFAOYSA-N	137.129	0.445	0	40	ACAB	
C[C@]12CC[C@@](CN)(CC(=O)C1)O2	100351551	YBJILWGAIJVJPI-IUCAKERBSA-N	169.224	0.616	0	40	ACAB	
O=C(O)[C@H]1CCc2ccnn2C1	107120731	ZCJUVCAKKRIODG-LURJTMIESA-N	166.180	0.530	0	40	ACAB	
CC(C)c1cc2n(n1)CCNC2=O	143908380	ALBOOSMQUJWYFX-UHFFFAOYSA-N	179.223	0.750	0	40	ACAB	
CCN[C@H]1CCC[C@H]1N	164894706	DNUCHOPBDSEFEO-RQJHMYQMSA-N	128.219	0.476	0	40	ACAB	
OC1C[C@@H]2CC[C@H](C1)C2O	225755880	VOUODIOMTOZRDO-XEDAXZNXSA-N	142.198	0.528	0	40	ACAB	
CC/C=C/CN1C(=O)N[C@@H](C)C1=O	335308645	OPCAKTKJMYBRGL-KPJROHGDSA-N	182.223	0.893	0	40	ACAB	
CO[S@](=O)(=S)Cc1cnc[nH]1	1569986083	LKJMEDZSKUIYJO-NSHDSACASA-N	192.265	0.217	0	40	ACAB	
CNC(=S)NC(=O)c1ccccc1	3184491	XQGRIBYZZQKGPC-UHFFFAOYSA-N	194.259	0.921	0	40	ACAB	
C[C@@]12CCCC[C@@H]1[C@H](C(N)=O)C(=O)O2	4990958	QMEOPURJUMOBSX-BRDIYROLSA-N	197.234	0.594	0	40	ACAB	
C1NCSCS1	13460492	MXVVJAPMTOADGU-UHFFFAOYSA-N	121.230	0.929	0	40	ACAB	
CCNC[C@@H](C)C(=O)OC	17378585	ZMGSTHPWYHINIC-ZCFIWIBFSA-N	145.202	0.405	0	40	ACAB	in-vitro
Cn1nc(C2CNC2)c2cccnc21	19686514	ATVVKVJIINQOII-UHFFFAOYSA-N	188.234	0.655	0	40	ACAB	
O[C@@H]1CCC[C@@H]1N1CCOCC1	22002026	BDLQQULXCVFFIX-DTWKUNHWSA-N	171.240	0.232	0	40	ACAB	
O=[SH](=O)c1ccc(F)cc1	22007508	ONDXCLSPLCKXBH-UHFFFAOYSA-N	160.169	0.796	0	40	ACAB	
C[C@H]1CCCN(C(N)=O)C1	22176202	AHTHIOQYBHDSLX-LURJTMIESA-N	142.202	0.797	0	40	ACAB	
NC(=O)[C@H](N)c1ccccc1Cl	33966183	WTJCEQGWIVTPRR-SSDOTTSWSA-N	184.626	0.825	0	40	ACAB	
O=C1CC[C@]2(CC[C@]23CCC(=O)O3)O1	33974997	IBEXXSHFTDNRIV-NXEZZACHSA-N	196.202	0.932	0	40	ACAB	
Cc1nc(CN)ccc1C(=O)O	34445119	ZYZTXOQKEXQBKJ-UHFFFAOYSA-N	166.180	0.547	0	40	ACAB	
CC(C)[C@](C)(O)CN	35278967	RRBXHIYJTGFUDF-ZCFIWIBFSA-N	117.192	0.352	0	40	ACAB	in-vitro
CCCN1CN=C2SC=C(N)N2C1	38701125	FHDGHCNOEUCJLY-UHFFFAOYSA-N	198.295	0.789	0	40	ACAB	
CC(C)C[C@@H](C(N)=O)C(=O)O	39135454	OFZZCQOGMPLZFA-YFKPBYRVSA-N	159.185	0.219	0	40	ACAB	
NCCCCNCC(F)(F)F	40410615	IUHRWLXAYUNXLS-UHFFFAOYSA-N	170.178	0.877	0	40	ACAB	
CC[C@@H](O)C(F)(F)C(=O)O	52266229	RLFXUHFTSMNNLS-GSVOUGTGSA-N	154.112	0.477	0	40	ACAB	
NCCn1ncc2cc(O)ccc21	75937340	ORNIXAOTPLDDDV-UHFFFAOYSA-N	177.207	0.701	0	40	ACAB	
CCN(CCO)C[C@@H]1CCCN1C	79405922	IMXMMDXIDDPVLL-JTQLQIEISA-N	186.299	0.395	0	40	ACAB	
O=C(O)Cc1ccc(O)cn1	83268331	BZRCUHNZOAAEGU-UHFFFAOYSA-N	153.137	0.414	0	40	ACAB	in-vitro
Cc1ccc2c(N)ncnn12	84324366	RYMNMBJLMIJKAL-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CC(=O)CCCC[C@@H](N)C(=O)O	96373436	PANNRXFOHPLMHS-SSDOTTSWSA-N	173.212	0.548	0	40	ACAB	
CC[C@@H]([C@@H](N)C1CC1)S(C)(=O)=O	96524925	DMIOCDDHDMUXTM-YUMQZZPRSA-N	191.296	0.547	0	40	ACAB	
O=C1CN2[C@@H]3CC(O)C[C@@H]2CC1C3	100040057	NEDMCWSHHDYQAJ-QXNPHUFVSA-N	181.235	0.173	0	40	ACAB	
C1=CC2=NCCN2C=C1	100123442	KNBKMDSCOIGXEO-UHFFFAOYSA-N	120.155	0.784	0	40	ACAB	
O=C1C[C@@H]2[C@@H]3[C@H]4C(=O)C[C@H]2[C@H]2[C@H]1[C@H]3[C@@H]42	104291665	AGHYGWNITRPMAH-PEZFDKHOSA-N	188.226	0.902	0	40	ACAB	
Cc1ccc([C@@H]2CNCCN2)cc1N	104509392	GPLYDROLROUWQR-NSHDSACASA-N	191.278	0.811	0	40	ACAB	
O[C@@H]1CCC[C@H]1NC[C@H]1CCCO1	226260534	ICCJZPSGUDQGLT-OPRDCNLKSA-N	185.267	0.668	0	40	ACAB	
COc1ccncc1C1CNC1	238387059	KQGIHRFUZJQVQX-UHFFFAOYSA-N	164.208	0.777	0	40	ACAB	
CN1CC[C@@H]2[C@H](C1)[C@H]2C(=O)O	242554660	MRZXXVOLZJSEDN-VQVTYTSYSA-N	155.197	0.269	0	40	ACAB	
CCCNC(=O)c1nn(CC)cc1N	2537018	NLNVCAQADOFNLV-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	in-vitro
O=P(O)(O)[C@@H]1CCCCN1	2568737	LEJHSTQMBAEWEX-RXMQYKEDSA-N	165.129	0.264	0	40	ACAB	
Cn1nc[nH]c1=S	3624038	PSCNKLHSBAUYBP-UHFFFAOYSA-N	115.161	0.478	0	40	ACAB	in-vitro
N=C(N)c1cccc(C(=O)O)c1	4202678	WPNGNBVDEYRVGT-UHFFFAOYSA-N	164.164	0.669	0	40	ACAB	
C[C@H]1OC(=O)C(=O)[C@@H]1C	4291208	JYTLIKVWYWOQTK-QWWZWVQMSA-N	128.127	0.137	0	40	ACAB	
CNSc1nncs1	4454362	UPTNXJHIJUTAID-UHFFFAOYSA-N	147.228	0.765	0	40	ACAB	in-vitro
N[C@@H]1CCCc2[nH]c(=O)ccc21	4863521	CEXVAVXEVFFVEE-SSDOTTSWSA-N	164.208	0.711	0	40	ACAB	
CC(=O)NC[C@H]1CCCO1	5378217	MUMLMFSJRXOGEI-SSDOTTSWSA-N	143.186	0.302	0	40	ACAB	
CC[C@H](C)NS(C)(=O)=O	5468675	MOPHSBUFMIZNRY-YFKPBYRVSA-N	151.231	0.334	0	40	ACAB	
CCC[C@H](O)CC(=O)O	5838229	HPMGFDVTYHWBAG-YFKPBYRVSA-N	132.159	0.622	0	40	ACAB	in-man
CNC(=O)[C@@H]1CCC[C@@H](N)C1	19408173	HUKSSOUCHOYHIQ-RNFRBKRXSA-N	156.229	0.250	0	40	ACAB	
C[C@H](N)c1cnco1	20417896	GOADWLCEMFNDHJ-BYPYZUCNSA-N	112.132	0.694	0	40	ACAB	in-vitro
CCNC(=O)NC(C)(C)C(=O)O	22163244	FICOUUMAOVAZHI-UHFFFAOYSA-N	174.200	0.169	0	40	ACAB	in-vitro
CCO[C@H]1C[C@H]1C(=O)O	32629450	NXCVRYFUTLMBAE-UHNVWZDZSA-N	130.143	0.496	0	40	ACAB	in-vitro
CCC[C@@H](C)C(=O)NCC(=O)OC	35249110	OCLGCOWJHSKNEU-SSDOTTSWSA-N	187.239	0.712	0	40	ACAB	
O=C(O)[C@H](NC1CC1)c1cccnc1	37183703	QIPKYYBPZDLQMD-SECBINFHSA-N	192.218	0.959	0	40	ACAB	
CCc1ccc([C@@H](NC)C(N)=O)cc1	37869868	LKPHKZXYTOCEDH-SNVBAGLBSA-N	192.262	0.995	0	40	ACAB	
OCCCNc1cncc(Cl)n1	42291374	ZPGWYPGLUCHATD-UHFFFAOYSA-N	187.630	0.924	0	40	ACAB	
O=C(OC[C@@H]1CCCNC1)C1CC1	42769183	LVESGAFALXIVIV-MRVPVSSYSA-N	183.251	0.939	0	40	ACAB	
CCc1nnc2n1C[C@@H](N)CC2	57217674	LDICHKCDDISACA-LURJTMIESA-N	166.228	0.114	0	40	ACAB	in-vitro
COCC(=N)N(C)C	62995227	HPQDAQBJOYSLTC-UHFFFAOYSA-N	116.164	0.172	0	40	ACAB	
O=C1C[C@H](c2ccc(O)cc2)CN1	75567277	CILOYCYHUWAHRB-QMMMGPOBSA-N	177.203	0.996	0	40	ACAB	
NC1=N[C@H]2C(=O)CC=C[C@@H]2S1	77024649	OZBKGPDWLSYQHW-WDSKDSINSA-N	168.221	0.314	0	40	ACAB	
Cn1nccc1NC(=O)C(F)(F)F	82277834	UOSHAOVOJHBBRB-UHFFFAOYSA-N	193.128	0.921	0	40	ACAB	in-vitro
NCCCN1CCC(=O)CC1	82632141	UEPBGRKXTLOQBR-UHFFFAOYSA-N	156.229	0.000	0	40	ACAB	
Cc1[nH]c2nccnc2c1C(=O)O	84324451	XORQPUCIMURGTR-UHFFFAOYSA-N	177.163	0.965	0	40	ACAB	
OC[C@H]1C[C@H](OC(F)(F)F)CN1	91252408	GHCDSGXJFALSBD-UHNVWZDZSA-N	185.145	0.246	0	40	ACAB	
CCS(=O)(=O)[C@H](C)[C@@H](N)C1CC1	96524858	GSHQCQRMKTXRHS-HTRCEHHLSA-N	191.296	0.547	0	40	ACAB	
C[C@@H]1C(=O)NC(=O)N=C1Cl	100045346	JBSJYHGCPYAGPE-REOHCLBHSA-N	160.560	0.510	0	40	ACAB	
COC[C@H]1C[C@@H](CO)C[C@@H](CO)C1	103549952	GERWTSZVYLIENN-ILWJIGKKSA-N	188.267	0.650	0	40	ACAB	
FC(F)c1ncn[nH]1	199766046	IRWSFBDNSXHTLT-UHFFFAOYSA-N	119.074	0.742	0	40	ACAB	in-vitro
Cn1nc(O)c2ccc(CN)cc21	225772576	KEXQMEMZLUSJOS-UHFFFAOYSA-N	177.207	0.738	0	40	ACAB	
COC(=O)[C@H]1CNC[C@@H]1c1ccco1	229207456	JHULDCZLFJCRCK-YUMQZZPRSA-N	195.218	0.756	0	40	ACAB	
COC[C@@H]1CNCc2cn(C)nc21	306127534	GAVVNGDSFZNJHB-QMMMGPOBSA-N	181.239	0.253	0	40	ACAB	
COC(=O)[C@@]12CCCC[C@H]1CNC2	307387886	FJDHBNIQGCUZSC-WCBMZHEXSA-N	183.251	0.939	0	40	ACAB	
CC(C)n1nc2c(cc1=O)COCC2	585385278	VUCYRDICLGOEJG-UHFFFAOYSA-N	194.234	0.897	0	40	ACAB	
CC1(C)C[C]1C(N)=O	1560406104	SIUWMXVTLHAPCU-UHFFFAOYSA-N	112.152	0.476	0	40	ACAB	
CNc1cncc(C(N)=S)n1	333050	NKPMBHGWKFGYLR-UHFFFAOYSA-N	168.225	0.153	0	40	ACAB	
Nc1cnccc1NCCO	2240201	MKFUJNJNKHEQTE-UHFFFAOYSA-N	153.185	0.068	0	40	ACAB	in-vitro
NCCCC(F)F	2547827	UREOFAQFBIQBEZ-UHFFFAOYSA-N	109.119	0.990	0	40	ACAB	
O=C1NC(=O)[C@@H](C2CCCCC2)N1	2661413	XMFKECBJDYLFKU-SSDOTTSWSA-N	182.223	0.775	0	40	ACAB	
CCCCCC1C(=O)NC(=O)NC1=O	4921622	KWYGDMBOVSXLOK-UHFFFAOYSA-N	198.222	0.549	0	40	ACAB	
O=C1C=C2C=C[C@@H](O)C[C@@H]2O1	5134838	RAXNUTINVDSFEU-RQJHMYQMSA-N	152.149	0.159	0	40	ACAB	biogenic,in-vitro
NC[C@@H](CO)Cc1cccnc1	11633063	JTSKASLHYOPXMP-VIFPVBQESA-N	166.224	0.191	0	40	ACAB	
CC[C@]1(C)OC(=O)C[C@@H]1C(=O)O	14000589	BDBXSROXDJGCEC-XRGYYRRGSA-N	172.180	0.803	0	40	ACAB	in-vitro
CN1CC[C@H](O)[C@@H]2CCC[C@@H]21	14943775	SYOFKZCZCYMACF-VGMNWLOBSA-N	155.241	0.852	0	40	ACAB	
COc1cc(CNN)ccc1C	19277859	LXHHATJLMGMQTD-UHFFFAOYSA-N	166.224	0.967	0	40	ACAB	
N=C(N)CCN1CCCC1	19425239	WPAUVAAMLBOQQP-UHFFFAOYSA-N	141.218	0.408	0	40	ACAB	
CC(C)OCC(=N)N	19480057	BFRFXXVNFWXWLG-UHFFFAOYSA-N	116.164	0.347	0	40	ACAB	in-vitro
CCCNCCCNCC	19736992	CCHLTSNIGITTBJ-UHFFFAOYSA-N	144.262	0.986	0	40	ACAB	
CCOC(=O)[C@H](O)C1CC1	21408143	KTPCONMBPLSHRU-ZCFIWIBFSA-N	144.170	0.320	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@H]1n1cccn1	23066149	XCWOTGSIHOKYLF-HTQZYQBOSA-N	151.213	0.935	0	40	ACAB	
CCC[C@H]1CCN[C@H]1C(=O)O	34304600	JYQLFFLYIKPHHN-NKWVEPMBSA-N	157.213	0.849	0	40	ACAB	
COC(=O)[C@@H]1N[C@@H]1c1ccccc1	34589292	FCVUIWBWIUKGDX-RKDXNWHRSA-N	177.203	0.873	0	40	ACAB	
Nc1ccc(N2CCC[C@H](O)C2)nc1	35612387	KIXOHJWWJZBORN-VIFPVBQESA-N	193.250	0.625	0	40	ACAB	
CCCN(C)CC(=O)O	37098628	MVLQCKNZLJKXHB-UHFFFAOYSA-N	131.175	0.413	0	40	ACAB	in-vitro
CCNC(=O)[C@@H](N)CCSC	40457817	YZQGVSFQPLMCPI-LURJTMIESA-N	176.285	0.203	0	40	ACAB	
c1cn([C@H]2CCCNC2)cn1	42290501	UYOZDXASYOYYCF-QMMMGPOBSA-N	151.213	0.808	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@@H]1CO	42434293	CSEVAIDYVYTYEU-SSDOTTSWSA-N	155.197	0.156	0	40	ACAB	
OCc1ccccc1N1CCNCC1	44063018	BNQWOCMZRVUREJ-UHFFFAOYSA-N	192.262	0.589	0	40	ACAB	
CCCC1(O)CCNCC1	55189679	TYPXCWYPFFEOGJ-UHFFFAOYSA-N	143.230	0.901	0	40	ACAB	in-vitro
NC(=S)[C@H]1CN2CCC[C@@H]2CO1	57218450	XYTSWSRPTJQXAQ-RNFRBKRXSA-N	186.280	0.136	0	40	ACAB	in-vitro
O=C1O[C@@H](C(=O)O)Cc2ccsc21	64874301	KPWWDHQRDONLOD-RXMQYKEDSA-N	198.199	0.914	0	40	ACAB	
NC(=O)[C@@H]1COc2ccccc21	69906697	CKYWDOSSIFZKTE-SSDOTTSWSA-N	163.176	0.648	0	40	ACAB	
O=C(c1ncccn1)N1CCCC1	70642228	DPOWVQHUYFOCTD-UHFFFAOYSA-N	177.207	0.713	0	40	ACAB	
c1cnc(C[C@H]2CCNC2)nc1	72344188	JOTVARMUVBKFSM-MRVPVSSYSA-N	163.224	0.629	0	40	ACAB	
C1CO[C@H]2CNC[C@@H]2C1	76571569	WROJPLVQVROESU-BQBZGAKWSA-N	127.187	0.385	0	40	ACAB	
Cc1cc(N2CCC(N)CC2)n[nH]1	76604455	HQGTWFNPNNGMJL-UHFFFAOYSA-N	180.255	0.646	0	40	ACAB	in-vitro
Nc1cnc2nc(N)sc2c1	79052132	RBSKGDBJNAUICC-UHFFFAOYSA-N	166.209	0.856	0	40	ACAB	
O=C(O)c1c[nH]c(C2CCNCC2)n1	82386616	RGUZFFQOOBKZTQ-UHFFFAOYSA-N	195.222	0.575	0	40	ACAB	
O=C(Nc1ncc[nH]1)C1CCNCC1	82457875	JKXJIICSPRXWME-UHFFFAOYSA-N	194.238	0.348	0	40	ACAB	
NCC1CN(CC(F)(F)F)C1	84988147	MAWGTPHAMLPCMH-UHFFFAOYSA-N	168.162	0.439	0	40	ACAB	
CCOC(=O)c1cnn(CC(=O)O)c1	88077441	YOTHBPCXEVOQQV-UHFFFAOYSA-N	198.178	0.144	0	40	ACAB	
CC(C)c1n[nH]c(Cc2nnn[nH]2)n1	95151653	MVPZMBVQMGQJHJ-UHFFFAOYSA-N	193.214	0.032	0	40	ACAB	
OCCC1(F)COC1	95630838	UBXQNBYHOSKHKT-UHFFFAOYSA-N	120.123	0.107	0	40	ACAB	in-vitro
C1C[C@@H]2N[C@H]2C1	100581111	YZXVYUZDVBWITQ-WHFBIAKZSA-N	83.134	0.511	0	40	ACAB	
NC1[C@H]2CC(C(=O)O)C[C@H]1C2	100638530	IDMDTRWZYANLBK-HCRKAXIXSA-N	155.197	0.444	0	40	ACAB	
CCNC[C@H]1COCCN1CC	114116862	LWBOSLDUOKPJCX-VIFPVBQESA-N	172.272	0.317	0	40	ACAB	
Cc1nccn1Cc1cc(N)n(C)n1	408716507	NTQAMPWZXZTLJJ-UHFFFAOYSA-N	191.238	0.556	0	40	ACAB	
Cc1ccn2nc(C)c(CO)c2n1	575441633	OAUBIXICOCPSFV-UHFFFAOYSA-N	177.207	0.838	0	40	ACAB	
COC(=O)C[C@@H](CN(C)C)OC	1671841	MHOIPGZDIYDOGZ-ZETCQYMHSA-N	175.228	0.126	0	40	ACAB	
COc1nc(N)nc2nccnc12	1689478	BPBWGGWVUHSHJW-UHFFFAOYSA-N	177.167	0.011	0	40	ACAB	
CCC1(CC)CC(=O)NC1=O	1699977	CDTVXZXPNNELFC-UHFFFAOYSA-N	155.197	0.839	0	40	ACAB	in-vitro
C[C@H](O)[C@@H]1CCCNC1	1706733	DIIJLQSRNWMPCC-NKWVEPMBSA-N	129.203	0.367	0	40	ACAB	
CC(C)c1c[nH]c(=O)[nH]c1=O	1734381	NWNKIJNFNJCAHN-UHFFFAOYSA-N	154.169	0.187	0	40	ACAB	
COC(=O)CSCCC(N)=S	2169228	XGPWSQOLBHROFM-UHFFFAOYSA-N	193.293	0.569	0	40	ACAB	
C[C@@H](O)CN1CCSCC1	2513796	HUJGFZBJVXQNFF-SSDOTTSWSA-N	161.270	0.416	0	40	ACAB	in-vitro
OCn1cc(Cl)cn1	2538866	YWHDFXJHPXZJTE-UHFFFAOYSA-N	132.550	0.486	0	40	ACAB	
CC1=[N+](C)CCS1	2584588	VZBHHTMAQQFWAP-UHFFFAOYSA-N	116.209	0.794	0	40	ACAB	
Nc1cn2cccnc2n1	3218662	BEXLKMIMUNHYTP-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
C[C@]12CC[C@](CN)(CC(=O)C1)O2	3851596	YBJILWGAIJVJPI-DTWKUNHWSA-N	169.224	0.616	0	40	ACAB	
CC[C@]1(C)OC(=O)NC1=O	4748451	MGHNWMRNFGYJKE-LURJTMIESA-N	143.142	0.422	0	40	ACAB	world
NC[C@@]1(C(=O)O)CC12CCCC2	13643083	OOVXSRNSUMYRGO-SECBINFHSA-N	169.224	0.980	0	40	ACAB	
CCCCS(=O)(=O)NC	13948963	CJUPBDDCEQLSBF-UHFFFAOYSA-N	151.231	0.336	0	40	ACAB	in-vitro
Oc1cnc2c(c1)CCN2	18531428	LKJMGGJATZEZHD-UHFFFAOYSA-N	136.154	0.755	0	40	ACAB	
CC(C)CN1C[C@H](CN)OC1=O	19668853	ZSNRSMGAAAJMNG-ZETCQYMHSA-N	172.228	0.422	0	40	ACAB	in-vitro
c1cnc([C@H]2CCCNC2)cn1	19686412	VHWCZTHVHRQAOS-QMMMGPOBSA-N	163.224	0.944	0	40	ACAB	
CN(CCc1ccccn1)C(=O)CN	19844207	UARNXSMQUXNNEP-UHFFFAOYSA-N	193.250	0.041	0	40	ACAB	in-vitro
CN(Cc1cccc(F)c1)C(=O)CN	20266696	MFVGNPUCJODPNJ-UHFFFAOYSA-N	196.225	0.743	0	40	ACAB	
O=C(O)c1nc2c([nH]1)CCCC2=O	22126547	LHPHHOFYAQXBIC-UHFFFAOYSA-N	180.163	0.627	0	40	ACAB	
CC(=O)c1cccc(S(N)(=O)=O)c1	22209994	ZLZNHLVBJWGUCV-UHFFFAOYSA-N	199.231	0.537	0	40	ACAB	in-vitro
NCCNC(=O)C1CCCC1	22218554	WYZXJFFDMNRBEP-UHFFFAOYSA-N	156.229	0.252	0	40	ACAB	in-vitro
COc1cc2c(cc1O)[C@@H](O)CNC2	24717929	IGBWWNWDPNGXOJ-VIFPVBQESA-N	195.218	0.537	0	40	ACAB	
CCN(CC)C[C@@H]1CCCN1CCN	34248895	XNJRLXMJRMXNPJ-NSHDSACASA-N	199.342	0.751	0	40	ACAB	
CN1CCN[C@@H](c2ccccc2)C1=O	39122040	GHFORXSVFVCFSN-JTQLQIEISA-N	190.246	0.789	0	40	ACAB	
N=C(N)NCC(F)(F)F	52019499	BZGIGIXURRLWCE-UHFFFAOYSA-N	141.096	0.032	0	40	ACAB	
O=C1N=C(O)N/C1=C/c1ccoc1	59202252	JNRSDRFIAXLSIW-ZZXKWVIFSA-N	178.147	0.664	0	40	ACAB	
O=C1C=C[C@@H](c2ccccc2)NN1	62716028	HRYSSOWUYGHHTO-VIFPVBQESA-N	174.203	0.918	0	40	ACAB	
Cc1nonc1-c1nnc(C(=O)O)o1	62720604	UCPWRWBSDKQVSG-UHFFFAOYSA-N	196.122	0.126	0	40	ACAB	
Cn1cc([C@@H]2C[C@H](N)CCO2)cn1	69851080	LUJBSCAJUSLCOU-BDAKNGLRSA-N	181.239	0.599	0	40	ACAB	
O[C@H]1CCN(Cc2cncs2)C1	72203721	ILMHVKMFIHYGJQ-ZETCQYMHSA-N	184.264	0.710	0	40	ACAB	
O=C(O)Cc1cnc(C2CC2)[nH]1	74338104	QVOQDOGLJIVQEN-UHFFFAOYSA-N	166.180	0.914	0	40	ACAB	
CCOC(=O)c1cncc(CN)c1	75844832	ZEPHZCNXTWXIND-UHFFFAOYSA-N	180.207	0.717	0	40	ACAB	
C[C@H](c1cnccn1)N(C)CC(=O)O	79435968	GMABIKNQBPYXFE-SSDOTTSWSA-N	195.222	0.554	0	40	ACAB	
O[C@@H]1CCNCC12CCOCC2	82400500	PIXLUSMZPCRFQX-MRVPVSSYSA-N	171.240	0.137	0	40	ACAB	
Cc1cn(C)c(C(=O)O)n1	82837823	RSKKBASKDJIQHN-UHFFFAOYSA-N	140.142	0.427	0	40	ACAB	
COc1c(C)[nH]cc(CN)c1=O	82853610	QYJTVRGZXSHINZ-UHFFFAOYSA-N	168.196	0.151	0	40	ACAB	
NC1CC2(CC2)C1	83174454	SNXLWVHULKWWHJ-UHFFFAOYSA-N	97.161	0.888	0	40	ACAB	in-vitro
C[C@@H]1NCCC[C@H]1CO	84237484	DAAYDZZFCLQTFA-BQBZGAKWSA-N	129.203	0.367	0	40	ACAB	in-vitro
O=C(NC1COC1)c1ccncc1F	87196080	MRAFCIPKWIBZTF-UHFFFAOYSA-N	196.181	0.349	0	40	ACAB	
O=C(O)C1C[C@H]2CNC[C@@H]2C1	95743330	XJFXVZKUPVAERR-BQBZGAKWSA-N	155.197	0.317	0	40	ACAB	
Cc1cc(O[C@@H]2CCNC2)cc(=O)o1	96034694	XAFJHSWQWUXNRB-MRVPVSSYSA-N	195.218	0.689	0	40	ACAB	
CCS(=O)(=O)[C@@H]1OC1(C)C	96532738	DLAQDYSPDKIHDY-YFKPBYRVSA-N	164.226	0.556	0	40	ACAB	
O=C1CCOC[C@@]1(O)C(F)(F)F	98202371	VVTSENIJZGGIBO-YFKPBYRVSA-N	184.113	0.269	0	40	ACAB	
CN[C@H]1CN2CCC[C@H]1C2	101724962	GFMMSNGTERVIEM-YUMQZZPRSA-N	140.230	0.300	0	40	ACAB	
CCN1C[C@@H](O)C[C@@H]1C	148899264	WZPBVXWTILVDKD-BQBZGAKWSA-N	129.203	0.461	0	40	ACAB	
C[C@@]12C[C@@H](C[C@@H](O)C1)C(=O)N2	225797473	NSKNRBKEAHNQAJ-ATRFCDNQSA-N	155.197	0.036	0	40	ACAB	
O=C1NC(=O)c2ccccc2C1=O	1599708	YIOFGHHAURBGSJ-UHFFFAOYSA-N	175.143	0.139	0	40	ACAB	in-vivo
O=C(O)C1=CCC[C@H]2C(=O)OCC[C@@H]12	1679047	KDURBVWVKPMAQB-POYBYMJQSA-N	196.202	0.971	0	40	ACAB	
CO[C@@H]1CCC[C@@H](O)C1	1694394	ANRGBAYCAUTVKN-RNFRBKRXSA-N	130.187	0.936	0	40	ACAB	in-vitro
CC[C@@H](C)C(C(=O)O)C(=O)O	1716696	IPMIXNDGJJXXJG-SCSAIBSYSA-N	160.169	0.818	0	40	ACAB	
C[C@]12CCC(=O)[C@H]1O2	1762796	NDTORNYEOXLIFZ-RITPCOANSA-N	112.128	0.507	0	40	ACAB	
CC1(CC(=O)O)C(=O)CCC1=O	5414854	QTKPSTMCBHYKLH-UHFFFAOYSA-N	170.164	0.399	0	40	ACAB	
CCCNC(=O)C(=O)NC(C)(C)C	6879517	FUZPWYMCXCPAQQ-UHFFFAOYSA-N	186.255	0.427	0	40	ACAB	
OC[C@H]1CCN(C[C@@H]2CCCO2)C1	11892523	ZTMTWWSBNVUXLH-UWVGGRQHSA-N	185.267	0.480	0	40	ACAB	
Cc1ccn(CCC(N)=S)n1	12394424	NQAXHRIIWKCSRV-UHFFFAOYSA-N	169.253	0.868	0	40	ACAB	
OC[C@H]1CCC[C@H]1CO	15858190	NXKFMUFJMLNJOB-KNVOCYPGSA-N	130.187	0.387	0	40	ACAB	
O=C(O)C(=CBr)C(=O)O	16136190	CADHDOTXLDFLBT-UHFFFAOYSA-N	194.968	0.434	0	40	ACAB	
CC(C)N1CCC(NCCO)CC1	20305906	FZNXJSJBRBKLOE-UHFFFAOYSA-N	186.299	0.441	0	40	ACAB	
O=C(O)CCc1nc(C2CC2)no1	34972809	VXWRSHYTVBKHFX-UHFFFAOYSA-N	182.179	0.964	0	40	ACAB	in-vitro
CCNC1CCN(C(C)=O)CC1	34994851	BULWAFPAQBXUSO-UHFFFAOYSA-N	170.256	0.607	0	40	ACAB	
CC[C@H](NC(C)C)C(=O)OC	37446027	VMUHGXXMBHEUOC-ZETCQYMHSA-N	159.229	0.936	0	40	ACAB	
COC(=O)c1c(C)ccn1N	39057704	MIRQWDOOQFQVQJ-UHFFFAOYSA-N	154.169	0.297	0	40	ACAB	
CC(=O)N1[C@@H](C)COC[C@H]1C	39070424	MVVAELFNRUZXTC-KNVOCYPGSA-N	157.213	0.642	0	40	ACAB	
CC(C)[C@@H](O)CC(=O)O	39258467	BOAHYOWLXYZJSN-YFKPBYRVSA-N	132.159	0.478	0	40	ACAB	in-vitro
CO[C@@H]1C=C[C@@H](O)C1	39259754	ABYAXJPWNDLTMQ-PHDIDXHHSA-N	114.144	0.322	0	40	ACAB	
CC(C)N[C@H]1CCCNC1	43323675	XAXUUHPCEVNZFT-QMMMGPOBSA-N	142.246	0.736	0	40	ACAB	in-vitro
C=CC(=O)NCCCCn1ccnc1	45107938	FWHBCDLRJPCRQM-UHFFFAOYSA-N	193.250	0.966	0	40	ACAB	
O=C(O)[C@@H](O)C1CCCC1	50273039	WHZPPIIMQBJUHW-LURJTMIESA-N	144.170	0.622	0	40	ACAB	in-vitro
Cn1cc(C(F)(F)C(=O)O)cn1	52232684	STZXHNOPMDVSKA-UHFFFAOYSA-N	176.122	0.597	0	40	ACAB	
CC(C)(N)CCS(C)(=O)=O	53758022	OMENBDLFXMNVBE-UHFFFAOYSA-N	165.258	0.158	0	40	ACAB	in-vitro
NCc1nncn1C1CC1	54498412	FDZAZLVLKYQZNG-UHFFFAOYSA-N	138.174	0.072	0	40	ACAB	in-vitro
CC(C)c1nnc(CN)n1C	58517687	KAPGQKYHNMJLHR-UHFFFAOYSA-N	154.217	0.397	0	40	ACAB	in-vitro
Nc1cc(C(=O)N2CCCCC2)[nH]n1	70646811	JTDGJKCXZWOZAQ-UHFFFAOYSA-N	194.238	0.618	0	40	ACAB	
CCn1ccc(CCN)n1	72209716	XIYRERTYEBKFHT-UHFFFAOYSA-N	139.202	0.404	0	40	ACAB	
CO[C@@H](C)c1cnn(CCN)c1C	72219902	KPGXWPIAVPEEFN-QMMMGPOBSA-N	183.255	0.858	0	40	ACAB	
O=Cc1ncc2n1CCC2	76573420	DSMWLQNQKYRDQH-UHFFFAOYSA-N	136.154	0.642	0	40	ACAB	
COC(=O)c1cccnc1NN	79438389	KFYDOXWHUCIOKW-UHFFFAOYSA-N	167.168	0.154	0	40	ACAB	
CN1CCC[C@H]2NCCC[C@@H]21	79792732	TYDLYZLEIVJSSX-BDAKNGLRSA-N	154.257	0.833	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H]2CC[C@H]1N2	82844127	NOTFORJMJSKOFQ-FSDSQADBSA-N	155.197	0.602	0	40	ACAB	
CC1(C)OC[C@H]1O	83428622	IFBHFJLYXAGPBL-SCSAIBSYSA-N	102.133	0.156	0	40	ACAB	
COCCN1CCC[C@]12CCCNC2	96203219	PBCOVPLVONZEHA-NSHDSACASA-N	198.310	0.851	0	40	ACAB	
Cc1cc(O)n2nc(C)nc2n1	100028582	LJSPDQNEOIJOKZ-UHFFFAOYSA-N	164.168	0.447	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2CCC(=O)[C@@H](C1)C2=O	103707700	BHVNDDWFFJNZPJ-DSYKOEDSSA-N	196.202	0.645	0	40	ACAB	
Cn1ncc2c1CC[C@H](CO)C2	104396820	IXLOOBUXHDGAEE-ZETCQYMHSA-N	166.224	0.517	0	40	ACAB	
O=Cc1occc(=O)c1O	107115516	FFYKXYYUGGGAKO-UHFFFAOYSA-N	140.094	0.158	0	40	ACAB	
NC[C@H]1[C@@H]2CN(Cc3ccco3)C[C@H]12	107745726	ICBHYAYGNUBHHV-RTCCRHLQSA-N	192.262	0.916	0	40	ACAB	
CN1C[C@H]2CN(C(=O)C3CC3)C[C@@H]2C1	141948178	PGOFQHMNZDMFOH-UWVGGRQHSA-N	194.278	0.416	0	40	ACAB	
CC1(C)CCC[C@H](C(=O)O)N1	217579093	OEVXQGQLAZASGF-ZCFIWIBFSA-N	157.213	0.992	0	40	ACAB	
CC1(C)C[C@H]1C(=O)N[C@H]1CCNC1	221279824	QOYBMDXVQZNLMU-YUMQZZPRSA-N	182.267	0.511	0	40	ACAB	
CO[C@@H]1[C@H]2CC[C@H]1NC2	247968795	UBFCVNSERLOUDM-RRKCRQDMSA-N	127.187	0.383	0	40	ACAB	
O=C(O)c1nnc2cc(O)ccn12	257879984	LSUGGHSQDGYBLB-UHFFFAOYSA-N	179.135	0.133	0	40	ACAB	
CCOC(=O)C1(F)CC(O)C1	953018940	GHLIBLSBTLXMCC-UHFFFAOYSA-N	162.160	0.413	0	40	ACAB	
O=C1NC(=O)C2=C1CCC2	1566054	CEYNDUVDMBNIDN-UHFFFAOYSA-N	137.138	0.123	0	40	ACAB	
c1cc2nncn2cn1	1573373	XUFCBCHWTOAVAA-UHFFFAOYSA-N	120.115	0.124	0	40	ACAB	
O[C@H]1CC[C@H](O)C1(Cl)Cl	1689717	CXQAMTQEGSVLDJ-IMJSIDKUSA-N	171.023	0.676	0	40	ACAB	
CC(=O)[C@H]1CC[C@@](C)(O)CC1=O	1701765	BKTGPEHJESRHLA-VXNVDRBHSA-N	170.208	0.696	0	40	ACAB	
CC1=CC[C@@H](NC(=O)NCCO)CC1	5416345	DBFWKHJSKNKVCC-SECBINFHSA-N	198.266	0.777	0	40	ACAB	
C[C@H]1OC(=O)c2c(O)cccc2[C@H]1O	6031742	STSOHAOGZMLWFR-ANLVUFKYSA-N	194.186	0.985	0	40	ACAB	endogenous,in-man
COC(=O)c1ccn(CC(F)F)n1	12395872	BOEJRAKDICKLMG-UHFFFAOYSA-N	190.149	0.935	0	40	ACAB	
OC[C@H]1N[C@@H]2CC[C@H]1C2	12506025	CKGOIZORGVFPFX-RRKCRQDMSA-N	127.187	0.119	0	40	ACAB	
CCSc1cc(=O)[nH]c(N)n1	18203510	MQFPDBQSJIKYMT-UHFFFAOYSA-N	171.225	0.464	0	40	ACAB	
O[C@H]1CCc2cn[nH]c2C1	18560342	MZVXLRJQSAHYNO-LURJTMIESA-N	138.170	0.259	0	40	ACAB	in-vitro
Nc1cnccc1N1CCC(O)CC1	20370404	LAFDDVWXRNFACS-UHFFFAOYSA-N	193.250	0.625	0	40	ACAB	
COC(=O)C1C[C@@H]2O[C@@H]2C1	20659622	VQWDWFRQNVCVBK-GOHHTPAQSA-N	142.154	0.337	0	40	ACAB	
c1cc2n(n1)CCCNC2	24533039	WBYKOBVKGFBQMM-UHFFFAOYSA-N	137.186	0.376	0	40	ACAB	
COc1cc(O)c2c(c1)CNC[C@H]2O	24717695	CYPIXIJGBJHXHG-SECBINFHSA-N	195.218	0.537	0	40	ACAB	
O=C1C[C@H](c2ccccc2)NCN1	31820842	QCKRAMDNVJZRBF-SECBINFHSA-N	176.219	0.795	0	40	ACAB	
C[C@]1(C(N)=O)CC1(F)F	34347234	AFXQGQXDNQXECC-SCSAIBSYSA-N	135.113	0.517	0	40	ACAB	
CCOC(Cn1ccc(N)n1)OCC	35655567	JAIXLELYVKDMJL-UHFFFAOYSA-N	199.254	0.864	0	40	ACAB	
CCC1(S(N)(=O)=O)CC1	39053869	XDXMJRIZSBCDGA-UHFFFAOYSA-N	149.215	0.218	0	40	ACAB	in-vitro
CC[C@@H](N)CCOC	42436469	CDILNRQXLHFPSL-ZCFIWIBFSA-N	117.192	0.760	0	40	ACAB	in-vitro
NC(=O)c1cc(O)cc(C(F)F)n1	43465037	FXLLTBXDRXXBGO-UHFFFAOYSA-N	188.133	0.824	0	40	ACAB	
CC(C)[C@@](C)(N)CC(=O)O	44139069	OBZOEKDZIOOVJT-ZETCQYMHSA-N	145.202	0.835	0	40	ACAB	
Cc1n[nH]c(CN2CCOCC2)c1N	45921818	BJIGSRMBQWIQMS-UHFFFAOYSA-N	196.254	0.133	0	40	ACAB	
O[C@H]([C@H]1CCCNC1)C(F)(F)F	57219148	NKVGSTBMABUXRA-NTSWFWBYSA-N	183.173	0.909	0	40	ACAB	in-vitro
COC(=O)Cc1cnn(C)c1	57348315	GQPDBLNFHVXFRN-UHFFFAOYSA-N	154.169	0.136	0	40	ACAB	in-vitro
Cc1cc(N2CC[C@@H](O)C2)nc(C)n1	61707625	LSEGZZIRUXLZRG-SECBINFHSA-N	193.250	0.664	0	40	ACAB	
CCC(=O)N1CC[C@@H](C(=O)O)C1	62117246	XHYADCZIBMBFHO-ZCFIWIBFSA-N	171.196	0.330	0	40	ACAB	in-vitro
O=C(O)C1C[C@H]2COC[C@@H](C1)C2=O	68592432	SARGJTLSEWZNCL-DGUCWDHESA-N	184.191	0.313	0	40	ACAB	in-vitro
N[C@H]1CCO[C@]2(CCOC2)C1	69853543	OKTVRYAQXUEGCP-JGVFFNPUSA-N	157.213	0.283	0	40	ACAB	in-vitro
Cc1nccn1CCN1CCOCC1	70162785	RBRLSJWKVGCPDH-UHFFFAOYSA-N	195.266	0.524	0	40	ACAB	
CNC(=O)c1conc1[C@@H]1CCCN1	72208420	XZSOWVOEVZLYNR-ZETCQYMHSA-N	195.222	0.459	0	40	ACAB	
NC(=O)[C@@]1(c2ccccn2)CCCN1	72344019	SJFPXCIDBJJHOE-JTQLQIEISA-N	191.234	0.146	0	40	ACAB	
Cc1cnc(N)nc1[C@H]1CCCNC1	72344135	GZSLIJYCGLXMRD-QMMMGPOBSA-N	192.266	0.834	0	40	ACAB	
NC1C[C@H]2COC[C@@H]2C1	76571733	KVZWFZRFPLXNJF-WDSKDSINSA-N	127.187	0.370	0	40	ACAB	
O=C(O)Cc1cnc2cccnn12	82398481	QLXGNMZFPKQPSZ-UHFFFAOYSA-N	177.163	0.356	0	40	ACAB	
O[C@@H]1CNCC[C@H]1C(F)(F)F	82854039	NHCYALMWLNOADW-RFZPGFLSSA-N	169.146	0.519	0	40	ACAB	
Nc1nnc(Cl)cc1O	88189948	OSMCGNGRWOTGKI-UHFFFAOYSA-N	145.549	0.418	0	40	ACAB	
CCO[C@@H]1CO[C@@]2(CCCNC2)C1	96223534	GHZKZEAEMVCGMR-UWVGGRQHSA-N	185.267	0.934	0	40	ACAB	
NC[C@H]1CCCn2cnnc21	96509913	HOVCFOHYQRXGQV-ZCFIWIBFSA-N	152.201	0.114	0	40	ACAB	
C[C@]12O[C@]3(O)[C@H]4[C@H]5C[C@H]([C@@H]6[C@H]5[C@@H]3[C@@H]61)[C@H]42	102968390	PENAUTLHAQSFJP-JCLMPDJQSA-N	190.242	0.852	0	40	ACAB	
COc1ccc([C@@H](C)NN)cn1	104561026	YBZOXCCPQOZKCD-ZCFIWIBFSA-N	167.212	0.615	0	40	ACAB	
CCNC[C@@H]1COCCN1CC	114116860	LWBOSLDUOKPJCX-SECBINFHSA-N	172.272	0.317	0	40	ACAB	
CC(F)(F)c1nc[nH]n1	116496235	GILMJNWIVUWBPY-UHFFFAOYSA-N	133.101	0.916	0	40	ACAB	
ClC1=CCNC1	204200871	PYXJVRBUODIUGS-UHFFFAOYSA-N	103.552	0.712	0	40	ACAB	
COC(=O)c1cncc(NN)c1	225740642	UQFDGOGKVAATDE-UHFFFAOYSA-N	167.168	0.154	0	40	ACAB	
OCc1cnnn1C1CCCC1	225765792	WFCFPJHXZDSWFQ-UHFFFAOYSA-N	167.212	0.886	0	40	ACAB	
COC(=O)[C@H]1C(=O)[C@H]2CCN1C[C@H]2C	257197751	IKIWWXKIIVIYBS-GJMOJQLCSA-N	197.234	0.069	0	40	ACAB	
O=C1CC[C@H]2C(=O)CC[C@@H]12	164028	CRNNTLZNPCCYDD-PHDIDXHHSA-N	138.166	0.945	0	40	ACAB	
O=C1C[C@@H](O)CN1Cc1ccccc1	2567771	OGAWUYQBXWYIJM-SNVBAGLBSA-N	191.230	0.780	0	40	ACAB	
COC(=O)[C@@H](O)Cc1ccc(O)cc1	2572675	PDFUCDWETSQSSU-VIFPVBQESA-N	196.202	0.469	0	40	ACAB	biogenic
CC(C)(C)n1nnnc1S	4218698	TYVQFMFAGGWJLV-UHFFFAOYSA-N	158.230	0.717	0	40	ACAB	in-vitro
COc1ccc2c(c1)C(=O)C(=O)N2C	4679794	CZRPSRARMQINMA-UHFFFAOYSA-N	191.186	0.854	0	40	ACAB	in-vitro
Cc1cc(S)n2cnnc2n1	4772608	CCBLXOQCBNYAKY-UHFFFAOYSA-N	166.209	0.721	0	40	ACAB	
CC(C)(C)NC(=O)OCCN1CC1	4775888	VPYRVVBNVZCECS-UHFFFAOYSA-N	186.255	0.827	0	40	ACAB	
C[C@H](C(N)=O)N1CCCCCC1	9051328	VIZKWUMQPUMZJZ-MRVPVSSYSA-N	170.256	0.736	0	40	ACAB	
CCn1ncc(CNCCO)c1C	12398084	ISGXDRLOIVNWIX-UHFFFAOYSA-N	183.255	0.293	0	40	ACAB	
CCCC[C@H](N)C(=O)NC	13550650	LIWNVVQJSOCDPV-LURJTMIESA-N	144.218	0.250	0	40	ACAB	
Cc1nc(C)n(C[C@H](C)N)n1	14987929	LAQMJGSVXHAWKR-YFKPBYRVSA-N	154.217	0.242	0	40	ACAB	
CNC(=O)[C@@H]1CCC[C@H](C)N1	19434498	IJZPHJGVLWMUSY-BQBZGAKWSA-N	156.229	0.263	0	40	ACAB	
CCCCN1C[C@H](C(N)=O)CC1=O	21450861	XJFFSRRMZQMOON-SSDOTTSWSA-N	184.239	0.120	0	40	ACAB	
N[C@H]1CCOc2ccccc2[C@@H]1O	26729779	YRMMRFYPKHSIDT-WPRPVWTQSA-N	179.219	0.830	0	40	ACAB	
CCN(CC)C(=O)NO	27200959	XJXVPXAMDUHNQE-UHFFFAOYSA-N	132.163	0.427	0	40	ACAB	
COC[C@H](C)N[C@@H](C)COC	32156445	YQLOJDAYYHBIKS-YUMQZZPRSA-N	161.245	0.646	0	40	ACAB	
C[C@H]1CNC[C@H](C(=O)O)C1	34119860	CBDSIHCOUDRMMA-PHDIDXHHSA-N	143.186	0.317	0	40	ACAB	
O=C(O)c1csc(-c2nc[nH]n2)n1	36895564	RFGCNIVMVSWMJG-UHFFFAOYSA-N	196.191	0.626	0	40	ACAB	in-vitro
CCC(=O)N(CC)[C@@H]1CCCNC1	37653906	XKZYLZHLTSYACN-SECBINFHSA-N	184.283	0.997	0	40	ACAB	
O[C@@H]1COC[C@@H]1NCc1ccccc1	37873812	PPYCPKIAXTYTGE-WDEREUQCSA-N	193.246	0.536	0	40	ACAB	
CNc1nc(C(C)C)cc(=O)[nH]1	40887678	SPRWRRXEPKOPNJ-UHFFFAOYSA-N	167.212	0.935	0	40	ACAB	
CCNc1ccc(N)cc1C(N)=O	41046142	MBNXETLYSIVTLY-UHFFFAOYSA-N	179.223	0.800	0	40	ACAB	
CC(C)(CO)CCN	44399176	LVFSSKLFZHOPFX-UHFFFAOYSA-N	117.192	0.354	0	40	ACAB	
O=Cc1ccc2c(c1)CNCCO2	47218775	NRXCEWQBLXMIHP-UHFFFAOYSA-N	177.203	0.981	0	40	ACAB	
Clc1cc(-n2cncn2)ncn1	48631325	CNKRSOSVASHQSV-UHFFFAOYSA-N	181.586	0.711	0	40	ACAB	
COC(=O)COC1CCC1	50518934	YBPVIGMMACIOOG-UHFFFAOYSA-N	144.170	0.729	0	40	ACAB	in-vitro
O=C1CCNc2ncccc2N1	57218773	FTJBUDNRWYUVDD-UHFFFAOYSA-N	163.180	0.836	0	40	ACAB	in-vitro
COC(=O)[C@@H](N)C(=O)C1CCCCC1	59184609	QUCVSLWSGANQOQ-QMMMGPOBSA-N	199.250	0.636	0	40	ACAB	
CC(=O)N1CC(C(=O)N2CCCC2)C1	70839364	QAXFSPNRUFLBFW-UHFFFAOYSA-N	196.250	0.087	0	40	ACAB	
Cc1nc([C@@H](N)[C@H](C)O)cs1	74309950	VTSLCFNGVMRGIP-FFWSUHOLSA-N	172.253	0.832	0	40	ACAB	
C[C@@H](c1ccccn1)N(C)C(=O)CN	79421789	YEPWPRRFGHWWQZ-QMMMGPOBSA-N	193.250	0.560	0	40	ACAB	
C=CC(=O)N1CC[C@H](COC)C1	81048023	FTKCZPYBCXILBK-QMMMGPOBSA-N	169.224	0.667	0	40	ACAB	
CS(=O)(=O)c1n[nH]c2ccccc12	82210350	OEEKIFUXLLAXRI-UHFFFAOYSA-N	196.231	0.966	0	40	ACAB	
O=C(O)[C@@H]1CCc2cn[nH]c21	82407849	QTZJBKAPYIDOIQ-RXMQYKEDSA-N	152.153	0.524	0	40	ACAB	
NCc1cccc2c1NC(=O)CO2	82870264	FRIQDVBTLDIJBA-UHFFFAOYSA-N	178.191	0.476	0	40	ACAB	
CCS(=O)(=O)C[C@H](O)C1CC1	96510063	PCSMXNMKBBQVON-ZETCQYMHSA-N	178.253	0.192	0	40	ACAB	
O=C(CO)[C@H]1C[C@H]2CC[C@H]1C2	104235876	JNYDFCWVCLIBDF-FXQIFTODSA-N	154.209	0.984	0	40	ACAB	
COC(=O)[C@@]1(C)CC[C@H](N)C1	107455892	DYXKGUVHXWEDTR-XPUUQOCRSA-N	157.213	0.677	0	40	ACAB	
CC(C)c1cc(=O)[nH]c(=O)n1C	108287060	NKRJKOFLPQAEJY-UHFFFAOYSA-N	168.196	0.197	0	40	ACAB	
O=Cc1cnccc1C(=O)O	114067290	MJDLPJNGJLBNJO-UHFFFAOYSA-N	151.121	0.592	0	40	ACAB	
COC(=O)[C@@H]1C=CC1	143076815	BZWAIHGCFIBCQL-RXMQYKEDSA-N	112.128	0.736	0	40	ACAB	
N#CCC1(N)CC1	150100982	OKDXCVGIVIHVFH-UHFFFAOYSA-N	96.133	0.391	0	40	ACAB	
C[C@H](CN)[C@H]1CCO1	213668256	ZNZSBHPOBFRDSM-PHDIDXHHSA-N	115.176	0.370	0	40	ACAB	
CS(=O)(=O)[C@H]1CC[C@@H](C(=O)O)C1	216589178	FTMNQXBZXYNTNT-RITPCOANSA-N	192.236	0.284	0	40	ACAB	
C[C@@H]1C[C@H](S(C)(=O)=O)C[C@H]1CO	242687814	UWOQHJOWIRJPKS-CSMHCCOUSA-N	192.280	0.438	0	40	ACAB	
CC1(C)C[C@@]12COCCN2	256054883	YDZIZSRXHVJUGY-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	
CCOC(=O)[C@@H]1CCN[C@H]2C[C@@H]21	258078550	VJNUXHILCQZALY-PRJMDXOYSA-N	169.224	0.548	0	40	ACAB	
COC(=O)c1nn(C)c2cnccc12	261216083	KNQBIIIEMQKXEF-UHFFFAOYSA-N	191.190	0.755	0	40	ACAB	
COc1ncccc1C(N)=O	1620652	YNJXVWIPWJKJJD-UHFFFAOYSA-N	152.153	0.189	0	40	ACAB	in-vitro
CCN(CC)CC[C@H](O)CN	1685546	OQQKRNBWMQAHAU-QMMMGPOBSA-N	160.261	0.038	0	40	ACAB	
O=C(O)COc1ccc(F)cn1	1732260	QINZQUZMEJPLII-UHFFFAOYSA-N	171.127	0.684	0	40	ACAB	
CCCCC(=O)NC	2034067	XKEKKGKDCHCOSA-UHFFFAOYSA-N	115.176	0.923	0	40	ACAB	in-vitro
O=C(O)[C@@]12CCCC[C@@H]1CNC2	4203768	OYGHXKZRQIOTKL-VXNVDRBHSA-N	169.224	0.851	0	40	ACAB	
O=C1O[C@H]2C=C[C@@H](O)[C@@H]3CC=C[C@H]1[C@H]23	4831106	VTDYBGTVRNKWAL-GENCIFFESA-N	192.214	0.651	0	40	ACAB	
CC(=O)N[C@H](C(=O)NC1CC1)C(C)C	6938271	ZARIUTZGFVQHRV-VIFPVBQESA-N	198.266	0.426	0	40	ACAB	
NNCc1cc(F)ccc1F	19482514	AGXLDIALWJZHMI-UHFFFAOYSA-N	158.151	0.928	0	40	ACAB	in-vitro
NCc1ccnc(-n2ccnc2)c1	20357685	DQTSFNDKOUQLGP-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
COC(=O)CCN(C)N=O	22065288	NXZQLRDBZJJVLU-UHFFFAOYSA-N	146.146	0.163	0	40	ACAB	in-vitro
COC(=O)[C@]1(N)CCc2ccccc21	34195871	LMEYOVHVNJPYHW-NSHDSACASA-N	191.230	0.960	0	40	ACAB	
CNC(=S)n1cccn1	35585845	XYKRDZSEPCZPOP-UHFFFAOYSA-N	141.199	0.236	0	40	ACAB	
CCCCNC(=O)N[C@H](C)CO	35609477	JXGGDFGXCZEOEY-SSDOTTSWSA-N	174.244	0.467	0	40	ACAB	
Cn1ccnc1/C=C/C(=O)O	36895631	RCRPCQMNXDKVHN-NSCUHMNNSA-N	152.153	0.518	0	40	ACAB	
CCOC(=O)C(=N)SC	38915933	OIHZSXVRBRULNI-UHFFFAOYSA-N	147.199	0.890	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCCN1C1CCOCC1	40447973	VPEJNVLGEJBYLH-VIFPVBQESA-N	199.250	0.714	0	40	ACAB	
CO[C@H](CN)c1ccco1	43336582	WNWRQLNLIRNVFJ-SSDOTTSWSA-N	141.170	0.926	0	40	ACAB	
CN[C@H]1CCCN(c2cccnn2)C1	53205009	QLSDWIHANVSIEK-VIFPVBQESA-N	192.266	0.665	0	40	ACAB	in-vitro
Cc1cnn(C)c1C[C@@H](C)N	72339742	UIOIJSFSXLGAJI-SSDOTTSWSA-N	153.229	0.618	0	40	ACAB	
NCCC[C@H]1CC[C@H]1O	76572362	DYWMHCTWHMTXGI-NKWVEPMBSA-N	129.203	0.496	0	40	ACAB	
O=C1CCCC[C@@H]1[C@@H]1COCCN1	82162914	NCQBNMVGQRGUHD-BDAKNGLRSA-N	183.251	0.734	0	40	ACAB	in-vitro
CC(=O)N1CCC[C@H](C(=N)N)C1	83428653	HWPMVPWZZCQHRX-ZETCQYMHSA-N	169.228	0.181	0	40	ACAB	
N[C@H]1CCC[C@H]1CCO	95884028	ORYSLNLONJQCSR-BQBZGAKWSA-N	129.203	0.496	0	40	ACAB	in-vitro
CO[C@@H]1[C@H](N)C12CCOCC2	96509567	VCEKTHRYBQROFG-NKWVEPMBSA-N	157.213	0.139	0	40	ACAB	
CC(=O)N1C(=O)[C@H]2C=C[C@H]1C2	100118492	ZUMZWQHPSXZHBQ-BQBZGAKWSA-N	151.165	0.320	0	40	ACAB	
O=C1NC(=O)[C@@H]2CC=C(Cl)C[C@H]12	100681282	YPANFBQXIBCTJS-RITPCOANSA-N	185.610	0.792	0	40	ACAB	
O=S1(=O)[C@@H]2C=CC=C[C@@H]1C=C2	101036686	OVZVXDPTHHIKNE-HTQZYQBOSA-N	168.217	0.834	0	40	ACAB	
O=C1[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5[C@@H]24	104107291	MLZTZTWAMUYKQH-DGUHJBBSSA-N	160.172	0.122	0	40	ACAB	
Cc1cc(N)nc(C)c1CN	104401011	BSEXLDBVQJQABI-UHFFFAOYSA-N	151.213	0.739	0	40	ACAB	
C[C@H]1C[C@H](CN)C(=O)N(C)C1	217545378	YMBXJJNRACTPPT-NKWVEPMBSA-N	156.229	0.060	0	40	ACAB	
CCOC(=O)[C@@]12CC[C@@H](CN1)OC2	238797929	JUFCCVUWKCYZOJ-CBAPKCEASA-N	185.223	0.071	0	40	ACAB	
Cn1cc([S@](C)(=N)=O)cn1	256052269	MQKGYZXFTJNQMF-SNVBAGLBSA-N	159.214	0.456	0	40	ACAB	
Cn1cc(-c2nccnc2CN)cn1	409434330	ZELYCQFTVPJTRH-UHFFFAOYSA-N	189.222	0.336	0	40	ACAB	
CC(=O)O[C@H]1C[C@@H](O)C1	613821356	UINPVMICQVJBPR-OLQVQODUSA-N	130.143	0.073	0	40	ACAB	
CC(C)C[C@H]1CC(=O)N[C@@H]1C(=O)O	4897373	OASLKOLMGPMORP-XPUUQOCRSA-N	185.223	0.622	0	40	ACAB	
CC1CCS(=O)(=O)CC1	5106456	HZXPDQRNVWNKOY-UHFFFAOYSA-N	148.227	0.831	0	40	ACAB	
O=NN1CCS[C@H]1CO	5134401	ITBDROATCZHGRZ-BYPYZUCNSA-N	148.187	0.035	0	40	ACAB	
CCOC[C@@H](C)C(=O)O	10715411	ZBIAIQCCZGYWSP-RXMQYKEDSA-N	132.159	0.744	0	40	ACAB	
Nc1ccnc(C2CC2)n1	18887656	IIUUNXSYGPXQGX-UHFFFAOYSA-N	135.170	0.936	0	40	ACAB	in-vitro
CC[C@@H](C)NCCC(=O)NC	19737010	MCLWFHNCWWQPSP-SSDOTTSWSA-N	158.245	0.511	0	40	ACAB	
Nc1ccc(N2CCNCC2)cn1	19773226	VBBGHNGROGZGHG-UHFFFAOYSA-N	178.239	0.073	0	40	ACAB	
Nc1ccc(-n2cncn2)cn1	19868827	IRWZVGMEFDOPLQ-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	in-vitro
Cn1ccc2c1CCNC2	26056770	JLMLWTWDUVBDER-UHFFFAOYSA-N	136.198	0.671	0	40	ACAB	
NCc1cc2cccn2cn1	30678255	HAEQYIRHGHLPTI-UHFFFAOYSA-N	147.181	0.793	0	40	ACAB	
Cn1ncc(N)c(Cl)c1=O	32197864	XNSGCNYTNLWRKM-UHFFFAOYSA-N	159.576	0.016	0	40	ACAB	in-vitro
CN[C@@H](C)C(OC)OC	35837177	LZSYQBQWCKOQJL-YFKPBYRVSA-N	133.191	0.213	0	40	ACAB	
NC[C@@H]1CC[C@@H](C(F)(F)F)NC1	36855397	VQZZQUIDFNQMKB-WDSKDSINSA-N	182.189	0.876	0	40	ACAB	
CCO[C@@H](CN)C(F)(F)F	37169897	ZGYWKBIBZRFFOE-BYPYZUCNSA-N	157.135	0.913	0	40	ACAB	
NCc1cn(-c2cccc(F)c2)nn1	50224102	LLVORQGLVZJFED-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
Cc1nc(C)n(C2CNC2)n1	54931661	KKPNPQIXEWFHBD-UHFFFAOYSA-N	152.201	0.039	0	40	ACAB	in-vitro
COc1cc(N)cc(C(=O)O)c1O	57339837	IDXSIMKQZAIQGX-UHFFFAOYSA-N	183.163	0.681	0	40	ACAB	
CS(=O)(=O)c1cccc(N)c1N	59407512	ZAIQAMUPQDZCCE-UHFFFAOYSA-N	186.236	0.255	0	40	ACAB	
CO[C@H]1CCNC[C@H]1C	66354183	IANZRNIJJWLDGA-RQJHMYQMSA-N	129.203	0.631	0	40	ACAB	in-vitro
O=C(O)c1coc(NC(=O)C2CC2)n1	74934416	WMLYCNABUIOMQK-UHFFFAOYSA-N	196.162	0.721	0	40	ACAB	
CC(=O)N(C[C@@H]1CCNC1)C(C)C	79438132	SUDXAYWTQPZJHQ-SNVBAGLBSA-N	184.283	0.853	0	40	ACAB	
O=C(O)[C@@H]1CCC2(CCC2)N1	84304493	FWDYSHUATQNBEN-LURJTMIESA-N	155.197	0.746	0	40	ACAB	
C=CC(=O)N1CC[C@H](CC(=O)O)C1	84379661	YEKPEBJYKUMKAG-SSDOTTSWSA-N	183.207	0.496	0	40	ACAB	
COc1cc(N)c(N)c(OC)c1	95220998	ZFAAJSYHBXBLJP-UHFFFAOYSA-N	168.196	0.868	0	40	ACAB	in-vitro
Clc1nnc2n1CCNC2	95642351	SLJTXQBGRUBGFM-UHFFFAOYSA-N	158.592	0.035	0	40	ACAB	
CCC[C@@H](N)CN1CCC[C@@H]1CO	96523466	IQUUVHNPUODLLD-NXEZZACHSA-N	186.299	0.571	0	40	ACAB	
CC[C@@H]([C@@H](C)N)S(C)(=O)=O	96524911	JHMNSRNFWLUGNS-RITPCOANSA-N	165.258	0.157	0	40	ACAB	
C[C@@]12CC[C@H](O1)[C@H]1CNC[C@@H]12	101019028	FYLPMLURDDXKQU-JBDRJPRFSA-N	153.225	0.773	0	40	ACAB	
COC(=O)[C@@]1(C)CC(C)(C)CN1	210693537	GJHVKVACKVNPKT-SECBINFHSA-N	171.240	0.938	0	40	ACAB	
O=C([C@@H]1CCOC1)N1CC=CCC1	238912091	SGXDJJJSSLGFEM-SECBINFHSA-N	181.235	0.811	0	40	ACAB	
Nc1cnc2c(N)cncc2c1	253472939	QRRLFLVKNZMNJD-UHFFFAOYSA-N	160.180	0.794	0	40	ACAB	
Cc1cnc(C(=O)NCC2CC2)cn1	336358955	RHKJQVIAOIHVKE-UHFFFAOYSA-N	191.234	0.925	0	40	ACAB	
O=C1CCC2(CC1)CNC2	409430568	HBZLNYWUQAFSLF-UHFFFAOYSA-N	139.198	0.719	0	40	ACAB	
O=C(O)c1cc(-c2cncnc2)on1	1535714824	FUPHUSMVQHCRRP-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	
COc1ccc2c(c1)[C@H](O)NC(=O)O2	1574703	INWUCQWNEMPBPY-QMMMGPOBSA-N	195.174	0.788	0	40	ACAB	
Cc1nn2c(C(=O)O)nnc2s1	1704190	ARIGFQZYMFRBPQ-UHFFFAOYSA-N	184.180	0.192	0	40	ACAB	
NC(=O)NOCc1cscn1	1705603	WYMYWRRJBGGVLG-UHFFFAOYSA-N	173.197	0.243	0	40	ACAB	
COC(=O)c1cnc2ncnn2c1C	9926412	KCDFXORCMTVFEF-UHFFFAOYSA-N	192.178	0.219	0	40	ACAB	
CC1=N[C@@H](C(=O)O)CS1	14983299	AYLFNWRGEZKWFP-SCSAIBSYSA-N	145.183	0.605	0	40	ACAB	in-vitro
NNc1ncc(F)cc1F	16158485	OJLHDGGLUXWPNH-UHFFFAOYSA-N	145.112	0.645	0	40	ACAB	in-vitro
N[C@H]1C[C@@H]1F	19616152	TUKJTSUSKQOYCD-HRFVKAFMSA-N	75.086	0.056	0	40	ACAB	
Sc1nnc(CN2CCCC2)o1	20267877	GLZYSXWJRVDFFL-UHFFFAOYSA-N	185.252	0.954	0	40	ACAB	
CNCCC(=O)NC(C)C	26475993	DZGOQFFYNQWCDQ-UHFFFAOYSA-N	144.218	0.121	0	40	ACAB	
COC(=O)/C=C\N1CCOCC1	31778727	XFGDIQBAFODGRV-IHWYPQMZSA-N	171.196	0.005	0	40	ACAB	
CC(=O)c1cn[nH]n1	33943380	MEGPCWYKTKUKEG-UHFFFAOYSA-N	111.104	0.007	0	40	ACAB	
C[C@H]1Nc2cccnc2NC1=O	34060606	XMOQIVFMYHKHRR-RXMQYKEDSA-N	163.180	0.834	0	40	ACAB	in-vitro
Nc1nc(=S)[nH]cc1F	34065193	ZLHTUSVBAALDNW-UHFFFAOYSA-N	145.162	0.860	0	40	ACAB	
NC(CF)(CF)CF	34192601	WWEFJBJIHJMDNB-UHFFFAOYSA-N	127.109	0.592	0	40	ACAB	
O=C1NC(=O)[C@@H]2CCC=C[C@H]12	34515467	SPAMRUYRVYMHPV-NTSWFWBYSA-N	151.165	0.225	0	40	ACAB	
CSc1ncc(F)c(NN)n1	34534100	KOKYQPMHXPZOJC-UHFFFAOYSA-N	174.204	0.623	0	40	ACAB	
CC(C)OC(=O)CCCN	36827682	WJFTXCSLMWOXBL-UHFFFAOYSA-N	145.202	0.677	0	40	ACAB	in-vitro
COc1ccccc1[C@@H](N)C(N)=O	37460201	FEEIMMYEPGMJEM-MRVPVSSYSA-N	180.207	0.180	0	40	ACAB	
NC[C@@H](C(=O)O)c1ccc(F)cc1	44196506	INCYJBABWRDJSO-MRVPVSSYSA-N	183.182	0.953	0	40	ACAB	
Nc1ccc2c(c1)C(=O)CO2	65336726	HRIKKYVARILYMF-UHFFFAOYSA-N	149.149	0.844	0	40	ACAB	
O=C1Nc2ccccc2[C@@H]2CNC[C@H]12	66354616	SVVRUBYEHXZLPQ-IUCAKERBSA-N	188.230	0.942	0	40	ACAB	
COc1cc(OC)c(OC)nn1	71255742	HAZXUAWBUJFSEJ-UHFFFAOYSA-N	170.168	0.502	0	40	ACAB	
Cn1cc2c(n1)C[C@@H](N)CC2	82408044	MRSNTNCWGNMMPQ-ZETCQYMHSA-N	151.213	0.236	0	40	ACAB	
O=Cc1cncnc1Cl	82409553	LXURCICIRYXVQX-UHFFFAOYSA-N	142.545	0.943	0	40	ACAB	
OCCn1ccnc1-c1ccccn1	82736627	BYERUIQMUUPUGK-UHFFFAOYSA-N	189.218	0.937	0	40	ACAB	
CN1CCC=CC1=O	84324750	HZNHVKIJLRXCOQ-UHFFFAOYSA-N	111.144	0.405	0	40	ACAB	
FCCN[C@H]1CCOC1	87786063	ZZTAJYKCAFQYEO-LURJTMIESA-N	133.166	0.334	0	40	ACAB	
O=C(CNCCO)c1cccs1	95628124	WBULAHGRSRXXNR-UHFFFAOYSA-N	185.248	0.513	0	40	ACAB	
N[C@@H]1C2C[C@H]3C[C@H](C2)CC1(N)C3	104202276	CCZNQFWUNRMXSN-MFQWECFXSA-N	166.268	0.851	0	40	ACAB	
OC[C@H]1[C@@H]2CCO[C@H]21	113408403	SDPNLKIKZMFGRC-HCWXCVPCSA-N	114.144	0.014	0	40	ACAB	
CCNC[C@@H]1CC[C@@H](CNCC)O1	252508021	XALUGZOMMFVRAF-UWVGGRQHSA-N	186.299	0.753	0	40	ACAB	
CN1CC2(CCC(=O)CC2)CC1=O	253181808	HHTRJPDGUQPJSM-UHFFFAOYSA-N	181.235	0.978	0	40	ACAB	
C1CSCC2(COC2)N1	306145955	XBZMLMSUQLEMSX-UHFFFAOYSA-N	145.227	0.092	0	40	ACAB	
OC1(CCC2(O)CC2)CC1	158103	XRSPWZSTDUVAJU-UHFFFAOYSA-N	142.198	0.816	0	40	ACAB	
CN1[C@H]2CC[C@@H]1CC(O)C2	158421	CYHOMWAPJJPNMW-DHBOJHSNSA-N	141.214	0.604	0	40	ACAB	biogenic,in-vitro
O=C1OC[C@@H]([C@H]2COC(=O)O2)O1	402874	ZWGIZHOZSXFSNW-ZXZARUISSA-N	174.108	0.057	0	40	ACAB	
CCNC(=O)C(=O)Nc1ccccc1	4673327	JIWYQKZTTUJLQE-UHFFFAOYSA-N	192.218	0.761	0	40	ACAB	
O[C@@H]1CC[C@@H]2NCCC[C@H]2C1	4984017	QMQARUHERXCTNJ-YIZRAAEISA-N	155.241	0.899	0	40	ACAB	in-vitro
O=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)[C@H]2O	5185550	MDHZLHGRJCMNLA-QKCLAQEOSA-N	166.220	0.982	0	40	ACAB	
CCN(CC)[C@H](C)CO	5848801	FBJITINXSJWUMT-SSDOTTSWSA-N	131.219	0.709	0	40	ACAB	
Cc1ccc2nc(CO)cc(=O)n2c1	12879775	HQOACMLLEHXPMQ-UHFFFAOYSA-N	190.202	0.495	0	40	ACAB	in-vitro
CC(=O)N[C@@H](C(=O)N1CCC1)C(C)C	13016853	AHHPZOASXVLJOQ-SECBINFHSA-N	198.266	0.379	0	40	ACAB	
NC(=O)c1ccc(Br)[nH]1	13379819	IUCIXLJBQZTUQS-UHFFFAOYSA-N	189.012	0.876	0	40	ACAB	in-vitro
C[C@](N)(CC(=O)O)C(F)(F)F	17414432	JXQZNGJGCYARFA-BYPYZUCNSA-N	171.118	0.741	0	40	ACAB	
CC(C)(O)CNC[C@H]1CCCO1	32006725	PMEPZFYUHLELCK-MRVPVSSYSA-N	173.256	0.526	0	40	ACAB	
CNc1ccc(C(N)=O)cc1N	35330652	MWUPFYDPRKUXOP-UHFFFAOYSA-N	165.196	0.409	0	40	ACAB	
O=COc1ccc2c(c1)OCCO2	39090013	RCRSXIPOWVEBGN-UHFFFAOYSA-N	180.159	0.993	0	40	ACAB	in-vitro
CNc1cc(C)n[nH]1	39249635	NHYRPJIYGAPVJL-UHFFFAOYSA-N	111.148	0.760	0	40	ACAB	in-vitro
Cc1nc([C@H](N)C(C)C)n[nH]1	48630517	DAMUUYPNNBQPAR-ZCFIWIBFSA-N	154.217	0.769	0	40	ACAB	in-vitro
CCCC[C@H](C)S(N)(=O)=O	50350696	VBYBSBGCKDDXBU-LURJTMIESA-N	165.258	0.854	0	40	ACAB	in-vitro
c1cnn(C[C@@H]2CCNC2)c1	51890297	GUENFRPWDCHBGX-MRVPVSSYSA-N	151.213	0.493	0	40	ACAB	
NC(=O)C[C@H]1CCC[C@@H](N)C1	55124195	HBONPVDVGITQKU-NKWVEPMBSA-N	156.229	0.379	0	40	ACAB	
Cc1ccnc(OCC(=O)N(C)C)n1	56906930	AABOBCJUGHCXER-UHFFFAOYSA-N	195.222	0.252	0	40	ACAB	
COC(=O)C[C@H](N)c1ccncc1	57353605	KZOZDDREXRFZJK-QMMMGPOBSA-N	180.207	0.645	0	40	ACAB	in-vitro
C[C@H](N)[C@@H](C)CC(=O)O	72208146	CGHPFTQVVBLEBK-WHFBIAKZSA-N	131.175	0.444	0	40	ACAB	
Cn1cc2c(n1)CCCC2=O	82408421	YWNDIIRXPSEINS-UHFFFAOYSA-N	150.181	0.939	0	40	ACAB	in-vitro
CCc1nonc1C=O	82411424	YXCTWIHJCAVYGU-UHFFFAOYSA-N	126.115	0.445	0	40	ACAB	
Nc1ncc(O)cc1C(=O)O	88189353	ZGEVQBVNJDLHQX-UHFFFAOYSA-N	154.125	0.068	0	40	ACAB	
N[C@@H]1COCC[C@H]1F	95932414	NMAXCYNKJLHMPY-RFZPGFLSSA-N	119.139	0.072	0	40	ACAB	
N[C@@H]1COCC[C@@H]1F	95932416	NMAXCYNKJLHMPY-CRCLSJGQSA-N	119.139	0.072	0	40	ACAB	
CC[C@@H](O)C1(CO)CCC1	96527255	IKFASERVTZAJHI-SSDOTTSWSA-N	144.214	0.920	0	40	ACAB	
Cn1ncc2c(O)cc(C(=O)O)cc21	98209868	BJFLDJZPVCRZIL-UHFFFAOYSA-N	192.174	0.977	0	40	ACAB	
O=c1cc(Cl)nc2cc[nH]n12	100162814	IYNABQNUIXYONK-UHFFFAOYSA-N	169.571	0.676	0	40	ACAB	
CC(C)(C)OC(=O)CC[C@H](N)CN	143244497	RWCONZWLVFNJLR-ZETCQYMHSA-N	188.271	0.394	0	40	ACAB	
CCOC(=O)COCOC	143898323	IWVXKWZGMBIDMO-UHFFFAOYSA-N	148.158	0.170	0	40	ACAB	
COC(=O)C[C@H]1CCC(=O)NC1	196478870	XFJSSKQZVAUBNV-ZCFIWIBFSA-N	171.196	0.076	0	40	ACAB	
N=C(N)CC(=O)NCc1ccccc1	203784282	KTXODRPQPIMYHF-UHFFFAOYSA-N	191.234	0.629	0	40	ACAB	
CCN1C[C@@H](C(=O)OC)CCC1=O	218288749	FSXQQLQCJULMFP-ZETCQYMHSA-N	185.223	0.418	0	40	ACAB	
NC[C@H]1CC[C@@H]1F	257828304	IFFWJPPRKXYGIB-UHNVWZDZSA-N	103.140	0.693	0	40	ACAB	
Oc1nccc2nccn12	1529125	GICKXGZWALFYHZ-UHFFFAOYSA-N	135.126	0.435	0	40	ACAB	in-vitro
Cc1cc(N)nn1CCC(=O)O	2537418	QKFYVECKSDSWLA-UHFFFAOYSA-N	169.184	0.248	0	40	ACAB	
Cc1c(C(=O)O)c[nH]c1C(=O)O	4654786	DVIKMLHVAWYDMS-UHFFFAOYSA-N	169.136	0.720	0	40	ACAB	in-vitro
C[C@@H](c1cc[nH]n1)n1cncn1	5211336	JUQYUICLZWLXOV-LURJTMIESA-N	163.184	0.611	0	40	ACAB	
Oc1cc(CF)nc(S)n1	8830764	PTFKKKOYWVQBCY-UHFFFAOYSA-N	160.173	0.940	0	40	ACAB	in-vitro
NCc1nnc(-c2ccncc2)o1	11585605	ZYRQEBXPMGBZIB-UHFFFAOYSA-N	176.179	0.590	0	40	ACAB	
Nc1cc2c([nH]c1=O)CCCC2	11919512	FBEDPNPNAGUDGK-UHFFFAOYSA-N	164.208	0.836	0	40	ACAB	
CS(=O)(=O)c1cccnc1	13216984	HZSAPNSHGPNDHF-UHFFFAOYSA-N	157.194	0.485	0	40	ACAB	in-vitro
CCOC(=O)N[C@@H]1CCCNC1	19388056	NBLUTJMVAOOOIZ-SSDOTTSWSA-N	172.228	0.485	0	40	ACAB	in-vitro
Nc1ccc(F)cc1OCCO	19966564	SAZALCDXEBPVAV-UHFFFAOYSA-N	171.171	0.779	0	40	ACAB	in-vitro
COC(=O)CCN1CCC(O)CC1	20303455	BMOZRIPGPNWTIO-UHFFFAOYSA-N	187.239	0.006	0	40	ACAB	
S=C(S)N1CCNCC1	31291874	IDIICHZCEIGXGB-UHFFFAOYSA-N	162.283	0.106	0	40	ACAB	endogenous,in-man
O=C1NCCCN1C1CCNCC1	34590730	WQEZNOIZYDJGLE-UHFFFAOYSA-N	183.255	0.154	0	40	ACAB	in-vitro
NC(=O)[C@H](N)c1ccc(F)cc1	37395575	CMFSFITWLXHVOP-SSDOTTSWSA-N	168.171	0.311	0	40	ACAB	
COc1cc(C=O)oc(=O)c1	38887875	XYKRDIIZXDJMTJ-UHFFFAOYSA-N	154.121	0.461	0	40	ACAB	in-vitro
CNc1cnn(C)c(=O)c1Cl	39116529	ACZYSEPOODWZET-UHFFFAOYSA-N	173.603	0.475	0	40	ACAB	
OCC1(NCC2CC2)CCNCC1	40695560	REPJGLRFXJMGPR-UHFFFAOYSA-N	184.283	0.101	0	40	ACAB	
O=C(O)CCCc1nc[nH]n1	42041106	MHKIRUFTMSHLON-UHFFFAOYSA-N	155.157	0.212	0	40	ACAB	
CNC[C@@H]1C[C@]1(C)COC	54589184	LQNCBZXWMTYXBX-JGVFFNPUSA-N	143.230	0.878	0	40	ACAB	
CC(C)[C@@H]1CN(C(=N)N)CCO1	72220365	KXNASWWIZICNFC-ZETCQYMHSA-N	171.244	0.237	0	40	ACAB	
CO[C@H]1C[C@@H](N)C1(C)C	74941873	JMQMEXCEVGRIOY-RITPCOANSA-N	129.203	0.759	0	40	ACAB	in-vitro
COC(=O)[C@@H]1C(=O)NC[C@H]1C(C)C	75172937	HHZXWJIRZPILAN-BQBZGAKWSA-N	185.223	0.178	0	40	ACAB	
CN1CCC(COCCN)CC1	79390745	UQECPFDVRYPDRN-UHFFFAOYSA-N	172.272	0.304	0	40	ACAB	
CC(=O)N[C@@H](CC(=O)O)C(C)C	82502729	HGNURKCTRTYYHD-ZETCQYMHSA-N	173.212	0.622	0	40	ACAB	
CCc1nn(C)c(N)c1N	85020759	GTZSQVYCKMOUNO-UHFFFAOYSA-N	140.190	0.147	0	40	ACAB	
C=CC(=O)NCc1ccc(C(=O)O)o1	87043310	PMOHPZDBZFHIOD-UHFFFAOYSA-N	195.174	0.780	0	40	ACAB	
CC[C@]1(CO)CCCN1C	88613732	ONCQZLDVYRIZII-MRVPVSSYSA-N	143.230	0.853	0	40	ACAB	in-vitro
CC(C)n1cc(OCC(=O)O)cn1	96510732	YRNTUBSFIVQVDR-UHFFFAOYSA-N	184.195	0.927	0	40	ACAB	
CC(=O)[C@@](C)(Cl)S(C)(=O)=O	96518334	ZDWFBTHHWGNYFF-YFKPBYRVSA-N	184.644	0.575	0	40	ACAB	
COC(=O)C1=CN(C)C=CC1	100238451	UJTANRJAPQJTLF-UHFFFAOYSA-N	153.181	0.893	0	40	ACAB	
COC(OC)[C@@H](C)CCN	104588111	HQFQHAMBZWQMGU-LURJTMIESA-N	147.218	0.590	0	40	ACAB	
O=C(O)[C@H]1C[C@H](F)CCN1	107262235	OLYSVYSYOXVFEP-RFZPGFLSSA-N	147.149	0.161	0	40	ACAB	
C[Si]1(C)C[C@@H](N)[C@@H](O)C1	210167437	MUXVIINOXPJFMP-RITPCOANSA-N	145.278	0.397	0	40	ACAB	
C[C@H](N)COC(F)F	217863429	VSZAEVLSIWLMOL-VKHMYHEASA-N	125.118	0.573	0	40	ACAB	
N[C@H]1C[C@@H]2C[C@H]1[C@H](C(=O)O)C2	225505230	FDKRNUDLJGQKFB-UCROKIRRSA-N	155.197	0.444	0	40	ACAB	
C[C@H]1[C@H](N)C(=O)N1c1cccc(F)c1	225776298	UOYYHBOTQBEPPH-RCOVLWMOSA-N	194.209	0.888	0	40	ACAB	
COC(=O)[C@@H]1CN2CCC[C@H]2CO1	238850470	BTQWSGIBAROLHY-YUMQZZPRSA-N	185.223	0.023	0	40	ACAB	
O=C(O)[C@H]1CCC2(CC2)O1	306824710	UVVOBYFSGVMNMV-RXMQYKEDSA-N	142.154	0.783	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@@H](O)O1	675082753	FDODOPJTGLKKMD-LURJTMIESA-N	189.211	0.877	0	40	ACAB	
CCN1C2CCC1(C(N)=O)CC2	932929252	GXRYMRIHEGYGJX-UHFFFAOYSA-N	168.240	0.489	0	40	ACAB	
CN1C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C[C@H]2[C@H]1C3	950757566	VMINNTANJHRAAB-YOWKYNACSA-N	195.218	0.184	0	40	ACAB	
CC(=O)NCCCCCNC(C)=O	1586124	FQKKPLXFGDCBJT-UHFFFAOYSA-N	186.255	0.429	0	40	ACAB	biogenic,in-vitro
C[C@H]1[C@@H](C)C(=O)CCN1CCCO	2492627	MJLJZHRSNXUBLH-BDAKNGLRSA-N	185.267	0.668	0	40	ACAB	
CNC(=O)Oc1c(C)[nH]ccc1=O	5385685	QCQCLPYTIPKWND-UHFFFAOYSA-N	182.179	0.402	0	40	ACAB	
CN(CCC(=O)O)N=O	5965492	JZVIGHIXBBLOEB-UHFFFAOYSA-N	132.119	0.074	0	40	ACAB	in-vitro
CO[C@H]1CCC[C@@H]1O	5998296	YVXLDOASGKIXII-WDSKDSINSA-N	116.160	0.546	0	40	ACAB	
Cc1nonc1NC(=O)C(C)C	6811478	CKAODUMYTXFBTI-UHFFFAOYSA-N	169.184	0.973	0	40	ACAB	
COc1ccccc1N[C@H](C)C(N)=O	10037773	LUDBXVMCPRMBSI-SSDOTTSWSA-N	194.234	0.981	0	40	ACAB	
C[C@H](N)C(=O)Nc1ccccn1	11805448	BCZMGGOFVZDAQO-LURJTMIESA-N	165.196	0.367	0	40	ACAB	
CCCC(=O)NC1CCNCC1	19400182	XWDRSWSDSOSFLI-UHFFFAOYSA-N	170.256	0.655	0	40	ACAB	in-vitro
NN[C@@H]1CCOc2ccccc21	19402026	GYCHIMDQSUSDIM-MRVPVSSYSA-N	164.208	0.974	0	40	ACAB	
O=C1N[C@H](C2CC2)[C@@H]1C1CC1	19440741	LTBDDWCJEZDEJJ-JGVFFNPUSA-N	151.209	0.921	0	40	ACAB	
Cc1cn(C)nc1C=O	20443647	LKBYTIDNKQGSAN-UHFFFAOYSA-N	124.143	0.541	0	40	ACAB	in-vitro
CC(C)[C@H](C(=O)O)N1CCOCC1	21058520	OPLWEDUAHFKFOR-MRVPVSSYSA-N	187.239	0.428	0	40	ACAB	biogenic
COC[C@H](C)NC(=O)C1CC1	22251138	DOZRHJWNRNKCDP-LURJTMIESA-N	157.213	0.548	0	40	ACAB	
NCCc1cc(=O)[nH]c(C2CC2)n1	26511066	MOZWLDYYHNYMDE-UHFFFAOYSA-N	179.223	0.149	0	40	ACAB	
COCc1cc(N)n(C)n1	26512024	KJASFPYFMYPMHS-UHFFFAOYSA-N	141.174	0.149	0	40	ACAB	
CCOC(=O)[C@H]1CSCN1	31350996	ZRBNETYZYOXTLS-RXMQYKEDSA-N	161.226	0.212	0	40	ACAB	in-vitro
CC(C)(C(=O)O)c1cnc[nH]1	34115308	LORNKCPCLAVENK-UHFFFAOYSA-N	154.169	0.772	0	40	ACAB	in-vitro
CN1CC=C[C@@H](CO)C1	34432748	OPGWYRUHXLGFBY-SSDOTTSWSA-N	127.187	0.097	0	40	ACAB	
CCCNC(=O)NCCOC	36179161	REUYGUTYLAQDJH-UHFFFAOYSA-N	160.217	0.342	0	40	ACAB	
CCNC(=O)N[C@H](CO)CC(C)C	40794144	FWZOMYICMMGBCS-QMMMGPOBSA-N	188.271	0.713	0	40	ACAB	
CC(C)C[C@H](C)S(N)(=O)=O	50350284	UQVRPGSMEUVEAZ-LURJTMIESA-N	165.258	0.710	0	40	ACAB	in-vitro
Cc1ccc(OC[C@H]2CCNC2)nn1	51888814	SHWUMTMJRYXIPW-VIFPVBQESA-N	193.250	0.773	0	40	ACAB	
CCN(CC)c1ccnc(NN)n1	58826510	LQLXMGNCQUCFKI-UHFFFAOYSA-N	181.243	0.608	0	40	ACAB	in-vitro
CC(=O)NCC1(CO)CCCC1	62106154	GTFWNAZMIKZEOB-UHFFFAOYSA-N	171.240	0.675	0	40	ACAB	
C1C[C@H]2O[C@@H]1[C@@H]1CNC[C@@H]12	66345751	GPLRZNABQAUBOS-SOSBWXJGSA-N	139.198	0.383	0	40	ACAB	
CCN1C[C@@H]2CN[C@H]1C2	71792296	CBAUCONRUKDURU-NKWVEPMBSA-N	126.203	0.258	0	40	ACAB	
CCc1nnc(C(=O)O)[nH]1	72233204	YCSCQSNFOLNMAV-UHFFFAOYSA-N	141.130	0.065	0	40	ACAB	
O=C(O)[C@H]1CCN[C@@H]1C(F)(F)F	75422030	ZNSRLKAYJUJFGW-IMJSIDKUSA-N	183.129	0.611	0	40	ACAB	
CCNC[C@H]1CCCN(C(C)=O)C1	79437371	PYYBYIBVNYTZLX-SNVBAGLBSA-N	184.283	0.854	0	40	ACAB	
CC(C)[C@H](N)CCN(C)C	80548450	DHKCTLKHZKQBEY-MRVPVSSYSA-N	144.262	0.921	0	40	ACAB	
CC1CCN([C@H]2CNC[C@@H]2O)CC1	82524037	XMWNNWUOGTYCSF-UWVGGRQHSA-N	184.283	0.051	0	40	ACAB	
CC[C@]1(C2CC2)NC(=O)NC1=O	83057019	GLSCDZISIMJMMB-MRVPVSSYSA-N	168.196	0.385	0	40	ACAB	in-vitro
C[C@@H](N)c1nc2cnccc2n1C	84132357	KYALOPWJULUIPG-ZCFIWIBFSA-N	176.223	0.988	0	40	ACAB	
C[C@@H]1CCNCC[S@]1=O	85343996	QANGRKHESHOTPV-MUWHJKNJSA-N	147.243	0.117	0	40	ACAB	in-vitro
Nc1cncnc1OCC(F)(F)F	86926539	APKKPCCUYSUMHT-UHFFFAOYSA-N	193.128	1.000	0	40	ACAB	
Cn1cnc([C@H](N)c2ccccc2)n1	95533496	WQRQJTAFWZEWJY-SECBINFHSA-N	188.234	0.863	0	40	ACAB	
NC1(Cc2ccccn2)CCNCC1	96029438	MWIKTYFNPXWTIV-UHFFFAOYSA-N	191.278	0.705	0	40	ACAB	
CNC[C@H]1C[C@H]1CN1CCOCC1	96509384	ZISGBLSYKULQTD-ZJUUUORDSA-N	184.283	0.174	0	40	ACAB	
NCC1C[C@@H]2CC[C@@H](C1)C2=O	100554796	SMYUJEYZSANDBB-YUMQZZPRSA-N	153.225	0.950	0	40	ACAB	
CC(C)NC(=N)NC(=N)NC(C)C	102250192	OWPVXRBXFUWWJQ-UHFFFAOYSA-N	185.275	0.442	0	40	ACAB	in-vitro
O=C(O)C[C@H]1[C@@H]2COC[C@@H]21	104697089	UYSCSVKDPCUZBY-STNDOWJSSA-N	142.154	0.354	0	40	ACAB	
Cc1cc(N)nn1C[C@@H](C)C(=O)O	238854946	PTSYFNAEMGRXFD-RXMQYKEDSA-N	183.211	0.494	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC[C@H]1[C@@H]2N	256051016	HJUZIIQQYJQZGQ-WCTZXXKLSA-N	169.224	0.533	0	40	ACAB	
Cn1nc(N)cc1CN1CCCC1	257864899	DAAVJMIFTARDSS-UHFFFAOYSA-N	180.255	0.598	0	40	ACAB	
O=C(N[C@@H]1COC[C@H]1F)C1CCC1	585298058	OQLDISFXYUQWOJ-HTQZYQBOSA-N	187.214	0.640	0	40	ACAB	
C[C@H]1CC2(C[C@H](C)OC2=O)C(=O)O1	92527	QAMHNBFRAXJYEI-NCYRLESRSA-N	184.191	0.644	0	40	ACAB	biogenic
CC(=O)Nc1ncccc1OC(C)=O	92890	IDZIZSUOFZCQBI-UHFFFAOYSA-N	194.190	0.965	0	40	ACAB	
OC[C@H]1Cc2ccccc2[C@@H]1O	507212	NVDVBBPSEMNODG-PSASIEDQSA-N	164.204	0.885	0	40	ACAB	
N[C@H](C(=O)O)[C@@H]1C=CCC1	1582333	KFVUAKHYONEENV-RITPCOANSA-N	141.170	0.365	0	40	ACAB	
CC1(C)CNC(=O)NC1	1751904	YHLVEHXOBBYATA-UHFFFAOYSA-N	128.175	0.325	0	40	ACAB	
CCOC	2034870	XOBKSJJDNFUZPF-UHFFFAOYSA-N	60.096	0.653	0	40	ACAB	in-vitro
Nn1c(NCCO)nc2ccccc21	2066486	WEPSBBLMZSEJNU-UHFFFAOYSA-N	192.222	0.154	0	40	ACAB	
CC(=O)[C@]1(O)C[C@H](C)N(C)C[C@H]1C	4837066	VARYFHQLQGDWFX-WEDXCCLWSA-N	185.267	0.667	0	40	ACAB	
Nc1ccc(-c2nnn[nH]2)cc1N	13633668	NMSNDQYLVCJWOY-UHFFFAOYSA-N	176.183	0.031	0	40	ACAB	
N[C@H](C/C=C\Cl)C(=O)O	17283837	QAHGWXYRQRKWSN-ROHFWCKQSA-N	149.577	0.541	0	40	ACAB	
N[C@H]1CCN2CCC[C@@H]2C1	18505215	UYVABMTWTWPWFG-JGVFFNPUSA-N	140.230	0.572	0	40	ACAB	in-vitro
CCNC(=O)C1(N)CCCCC1	19478090	KASRZEZSFBGKKE-UHFFFAOYSA-N	170.256	0.784	0	40	ACAB	in-vitro
CC(=O)NCCN[C@H]1CCSC1	20148736	NTIJQRMPMICRFC-QMMMGPOBSA-N	188.296	0.218	0	40	ACAB	in-vitro
c1nc(CN2CCCNCC2)cs1	20253484	UQJQXOABQSIGCG-UHFFFAOYSA-N	197.307	0.938	0	40	ACAB	
CN(C)Cc1nnc(S)o1	20267956	QPBTXSMHGRULPT-UHFFFAOYSA-N	159.214	0.420	0	40	ACAB	in-vitro
CN1CCCC[C@@H]1COCC(=O)O	20440779	SDRRESHOLYVGFP-MRVPVSSYSA-N	187.239	0.572	0	40	ACAB	
CC(C)(O)CNCc1ccncc1	32007496	SNDTXMIGCZATTR-UHFFFAOYSA-N	180.251	0.942	0	40	ACAB	
O=C(c1ccoc1)N1CCOCC1	32841453	DIFSUKVNPWZSIA-UHFFFAOYSA-N	181.191	0.752	0	40	ACAB	
OC[C@H]1C[C@H]2CC[C@@H]1O2	34108056	VCNMKDHFISMVQL-QYNIQEEDSA-N	128.171	0.546	0	40	ACAB	
OCC[C@H]1CCC[C@@H]1O	34212951	GXCPYUDYGSGMCJ-RQJHMYQMSA-N	130.187	0.530	0	40	ACAB	
CC(C)(C)C(=O)NCC(=O)NC1CC1	36105072	PYLKWFMJIKIBNY-UHFFFAOYSA-N	198.266	0.427	0	40	ACAB	
Cc1cccc(CN(C)C(=O)CN)c1	37807856	ASLWSTJEJXATGA-UHFFFAOYSA-N	192.262	0.912	0	40	ACAB	
CC(=O)N1[C@@H](C)CNC[C@H]1C	39070236	GMIYNBYIVKBBTO-KNVOCYPGSA-N	156.229	0.215	0	40	ACAB	
Nc1ncc2c(c1C(=O)O)CCC2	39590679	DJWJPHYFDDXSJT-UHFFFAOYSA-N	178.191	0.851	0	40	ACAB	
CS(=O)(=O)[C@H]1CCCNCC1	44682257	SGXTTYVSXPGNRM-ZETCQYMHSA-N	177.269	0.173	0	40	ACAB	in-vitro
O=C1C[C@@H](c2ccccn2)CN1	47844098	QSHDIJPPAHJALG-SSDOTTSWSA-N	162.192	0.685	0	40	ACAB	in-vitro
COCc1nc(C)n[nH]1	48631380	SKGYUAPCEREGNQ-UHFFFAOYSA-N	127.147	0.260	0	40	ACAB	in-vitro
CCC[C@H]1CNCCO1	59369615	QGJFIIKVYPIQAZ-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	in-vitro
CC(C)OC(=O)C1=CCCNC1	66323233	NJGHRCVFTHLOEF-UHFFFAOYSA-N	169.224	0.858	0	40	ACAB	
COC(=O)[C@]1(N)CC[C@H](C)C1	70763937	ZCNQJUIOFGXPTD-XPUUQOCRSA-N	157.213	0.677	0	40	ACAB	
CNc1cc(C(N)=O)ccc1N	71009627	UNUGQHUWVAHKLG-UHFFFAOYSA-N	165.196	0.409	0	40	ACAB	
N[C@H]1CCCCC12OCCO2	82164203	OGSUWVLDPAKUDB-ZETCQYMHSA-N	157.213	0.631	0	40	ACAB	in-vitro
NCCn1ccnc1-c1ccccn1	82530126	JTTXRWHPIGJPGF-UHFFFAOYSA-N	188.234	0.904	0	40	ACAB	
COC[C@@H](N)CC(F)(F)F	82718636	LPSUNGQFRHSCIK-BYPYZUCNSA-N	157.135	0.913	0	40	ACAB	
CC(C)[C@@H](CO)Nc1cc(N)ncn1	87838420	CYPHYPZQNLHLCV-SSDOTTSWSA-N	196.254	0.488	0	40	ACAB	
NCc1cccc2cc[nH]c(=O)c12	95628731	QTEJHAOGIKSYQF-UHFFFAOYSA-N	174.203	0.987	0	40	ACAB	
CCOC(=O)c1nnc(Cl)o1	95642465	RFCJWHIXWZVPNE-UHFFFAOYSA-N	176.559	0.900	0	40	ACAB	
OCc1cc(F)nc(F)c1F	96102738	ADIUJVOFSWZKOP-UHFFFAOYSA-N	163.098	0.991	0	40	ACAB	
CC[C@@H](C(C)=O)S(C)(=O)=O	96518055	UHZSZUOVOHBLTL-LURJTMIESA-N	164.226	0.399	0	40	ACAB	
NC(=O)C[C@@]1(C(=O)O)CCCCC1=O	97053448	IQFURPBHZMYPJS-VIFPVBQESA-N	199.206	0.076	0	40	ACAB	in-vitro
CCOC(=O)c1c[nH]oc1=O	100279361	VRYNOAFUGQRIQV-UHFFFAOYSA-N	157.125	0.145	0	40	ACAB	
Cc1cc([C@H]2CNC(=O)C2)ncc1N	199780929	SDTBLDTYYSYPKF-SSDOTTSWSA-N	191.234	0.576	0	40	ACAB	
N[C@@H]1C[C@H](F)C[C@H](N)C1	710673528	LVAGTGPFYGEOMO-FPFOFBBKSA-N	132.182	0.163	0	40	ACAB	
F[C@@H]1CCCN(CCc2cnn[nH]2)C1	902991814	BVAMTWYBXZWIRI-MRVPVSSYSA-N	198.245	0.781	0	40	ACAB	
CC(C)N1C[C@@]2(CCCNC2)C1=O	2056226553	URMJRMRSJPUEAB-JTQLQIEISA-N	182.267	0.607	0	40	ACAB	
NC[C@H](O)COC1CCCCC1	873987	JEFHQYWOLXLTAO-QMMMGPOBSA-N	173.256	0.655	0	40	ACAB	
CN(C)CCCCCO	1648997	HFLIHGJYVCGOEH-UHFFFAOYSA-N	131.219	0.711	0	40	ACAB	in-vitro
Nc1ccn(Cn2cc(Cl)cn2)n1	2535114	PNJUDAUIINDGRD-UHFFFAOYSA-N	197.629	0.821	0	40	ACAB	
CC1=N[C@@H](N)C(=O)Nc2ccccc21	4203224	PITUAPRXFLAHJW-SECBINFHSA-N	189.218	0.733	0	40	ACAB	
N[C@@](CO)(Cc1ccccc1)C(=O)O	4282990	ZMNNAJIBOJDHAF-SNVBAGLBSA-N	195.218	0.004	0	40	ACAB	
CCn1c(N)n[nH]c1=S	4298884	TUBVLGUNZZJXER-UHFFFAOYSA-N	144.203	0.543	0	40	ACAB	
CC(=O)NC[C@@H]1CCCO1	4974331	MUMLMFSJRXOGEI-ZETCQYMHSA-N	143.186	0.302	0	40	ACAB	
NC(=S)NNC1CCCCC1	5413338	MRGAVUWHIBNMAA-UHFFFAOYSA-N	173.285	0.657	0	40	ACAB	
O=C(O)Cc1ccc(OCCO)cc1	6092834	AXLDRNOVDUIWJR-UHFFFAOYSA-N	196.202	0.685	0	40	ACAB	
Cc1ccc(C(N)=S)n1C	12394540	FJBWDQATHDGRDH-UHFFFAOYSA-N	154.238	0.968	0	40	ACAB	
CCOCCO[C@@H]1CCNC1	14631998	MOHYICJCYSMBPX-MRVPVSSYSA-N	159.229	0.401	0	40	ACAB	in-vitro
C[C@@H]1CC(=O)N(C)C1	15021453	AXSSJSFXWMOTEN-RXMQYKEDSA-N	113.160	0.485	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](C)NC(=S)N1	17020051	CYAIPFCCRKIPBA-SYDPRGILSA-N	144.243	0.631	0	40	ACAB	
CC(C)NC(=O)NC1CCNCC1	20209399	AXGWFNUZFXGNBJ-UHFFFAOYSA-N	185.271	0.446	0	40	ACAB	
NCc1ccc(CN)o1	22052187	VKLGKDZCKSMSHG-UHFFFAOYSA-N	126.159	0.197	0	40	ACAB	in-vitro
O=Cc1cnn2c1OCCC2	24721946	UCVIPYQHTWRTBR-UHFFFAOYSA-N	152.153	0.478	0	40	ACAB	
CC[C@@]1(CN)CC(C)=NO1	35655717	JYZKMBXRBXYBSB-ZETCQYMHSA-N	142.202	0.890	0	40	ACAB	
CNC1CCN(CCOC)CC1	37242059	VJZQYUJQCBIQOR-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	in-vitro
O=C(O)[C@H]1C[C@@H]1C(=O)N1CCCCC1	37460666	VYZIZCHBSRPEEM-YUMQZZPRSA-N	197.234	0.720	0	40	ACAB	
Cc1cc(C(=O)NC2CC2)no1	45814201	DORGGWQHFLCDGO-UHFFFAOYSA-N	166.180	0.875	0	40	ACAB	
CONC(=O)c1c(C)noc1C	58316418	MJAFLTJQBFNPQB-UHFFFAOYSA-N	170.168	0.583	0	40	ACAB	
C[C@H](N)c1nnnn1-c1ccccc1	62494104	BUPTXQPXEKDURQ-ZETCQYMHSA-N	189.222	0.682	0	40	ACAB	in-vitro
COC(=O)c1cc2c(cn1)OCCO2	66346914	JIVCFASCQPHPEL-UHFFFAOYSA-N	195.174	0.639	0	40	ACAB	
Cc1nc(CN)oc1C(=O)O	71494458	MRNKZFDDZUSDMN-UHFFFAOYSA-N	156.141	0.140	0	40	ACAB	
C[C@@H](OCCN)c1cnn(C)c1	72219922	TYBXXLLYNSYKLG-SSDOTTSWSA-N	169.228	0.456	0	40	ACAB	
O=C(C[C@@H]1CCCO1)NC1CC1	74721750	VRINUGMTAGLWLE-QMMMGPOBSA-N	169.224	0.834	0	40	ACAB	
N[C@H]1C[C@@]12CCOC2	76570244	FLOYYDIKPNIDQQ-NTSWFWBYSA-N	113.160	0.124	0	40	ACAB	
COC(=O)[C@H]1CNC[C@@H](F)C1	79036305	JZZXXYACSDVNCG-RITPCOANSA-N	161.176	0.107	0	40	ACAB	
CN1CC(CC(=O)O)C1	81743318	FWXIDVNYQQPRNY-UHFFFAOYSA-N	129.159	0.023	0	40	ACAB	
Cc1cnn2c(N)ccnc12	84426519	TZZYIOODDREQLV-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
C=C(OC)C(=O)OC	95628596	BTTXESIFAHCXMK-UHFFFAOYSA-N	116.116	0.320	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1C(=O)NCC1(C)C	95725467	NLXAIUZFENMMEA-ZCFIWIBFSA-N	185.223	0.322	0	40	ACAB	
N[C@@H]1CC[C@@H]1CC(=O)O	104582384	YDXKXPHBTAVLIZ-RFZPGFLSSA-N	129.159	0.198	0	40	ACAB	
O=C1OC[C@H](CF)O1	104853165	RNNVXAXTORCUFA-VKHMYHEASA-N	120.079	0.491	0	40	ACAB	
COCCn1cc(C(C)(C)O)nn1	165978413	CPMQDFWGGCLJNB-UHFFFAOYSA-N	185.227	0.152	0	40	ACAB	
O=C1C[C@@H](C(F)(F)F)[C@@H](C(=O)O)O1	218263637	DMBZGJYVKQUYMM-FONMRSAGSA-N	198.096	0.565	0	40	ACAB	
CCN1C(=O)CC[C@@H]1CCC(N)=O	218287528	RWZMLOLITKETQR-ZETCQYMHSA-N	184.239	0.263	0	40	ACAB	
N[C@H]1CCCc2cnoc2C1	575424862	PNHRNPGGCIAEKP-ZETCQYMHSA-N	152.197	0.881	0	40	ACAB	
NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	289629	HMPCLMSUNVOZLH-ALPUWHEMSA-N	167.252	0.885	0	40	ACAB	
Cc1nc(N)sc1C(N)=O	873997	GTAXMXNQWKHRMA-UHFFFAOYSA-N	157.198	0.133	0	40	ACAB	
C[C@H]1C[C@@H](O)[C@H](C)N(C)C1	1296167	FYSXYJLZTKYTDU-BIIVOSGPSA-N	143.230	0.707	0	40	ACAB	
Nc1cc(N)c(O)c(N)c1	1622217	SUYLOMATYCPVFT-UHFFFAOYSA-N	139.158	0.139	0	40	ACAB	
CNC(=S)NC(=O)c1ccco1	3299186	FSHKFBWOJGOGHB-UHFFFAOYSA-N	184.220	0.514	0	40	ACAB	
Cc1[nH]cc[n+]1CCC(=O)O	8535846	UVICIJVLATWAES-UHFFFAOYSA-O	155.177	0.085	0	40	ACAB	
Nc1nccnc1N1CCCC1	15864704	ZHZCCBLCVMEAPB-UHFFFAOYSA-N	164.212	0.659	0	40	ACAB	
O[C@@H](C1CC1)[C@@H]1CCCCN1	17764511	HOHADNTXVGGXEE-IUCAKERBSA-N	155.241	0.899	0	40	ACAB	
CNC(=O)CNc1cccc(OC)c1	20055783	QKOUNQUDPRCLPR-UHFFFAOYSA-N	194.234	0.853	0	40	ACAB	in-vitro
OCCc1ncc(S)cn1	36644185	LHIABCWHSFHSKN-UHFFFAOYSA-N	156.210	0.300	0	40	ACAB	
C[C@@H]([C@@H]1CCNC1)N(C)C	38759480	NNGZGGWCIUUAEX-JGVFFNPUSA-N	142.246	0.546	0	40	ACAB	
c1nc([C@@H]2CCCNC2)c[nH]1	39090850	YBQFIIPZMWDZJU-SSDOTTSWSA-N	151.213	0.877	0	40	ACAB	in-vitro
Cc1c(CO)ncn1C	39215827	RJHNAUYZKXBDCF-UHFFFAOYSA-N	126.159	0.221	0	40	ACAB	
CNc1ncc(N)cn1	40455236	MELWSUDCINDWJI-UHFFFAOYSA-N	124.147	0.101	0	40	ACAB	
COC(=O)C[C@@H](N)C1CCOCC1	52175681	FWKMEQGAOKEJOT-MRVPVSSYSA-N	187.239	0.303	0	40	ACAB	
C[C@H]1C[C@H](C)n2[nH]c(=O)cc2N1	57218491	NAKGVVXLLRPXJL-WDSKDSINSA-N	167.212	0.942	0	40	ACAB	in-vitro
O=[N+]([O-])n1ccc(Cl)n1	59355941	RGRCXEAXRRNDOP-UHFFFAOYSA-N	147.521	0.576	0	40	ACAB	
O=C(O)c1ccnc(CO)c1	67172211	HMFKOGCATGREDJ-UHFFFAOYSA-N	153.137	0.272	0	40	ACAB	
CC(C)[C@H]1CN(C(=N)N)CCO1	72220366	KXNASWWIZICNFC-SSDOTTSWSA-N	171.244	0.237	0	40	ACAB	
Cc1cc(CCO)cnc1N	72222055	LIINEBLAARBFDX-UHFFFAOYSA-N	152.197	0.507	0	40	ACAB	
CCOc1c(CC(=O)O)cnn1C	72226173	BKKGEBFCUHMBOV-UHFFFAOYSA-N	184.195	0.446	0	40	ACAB	
CCN1CCNC[C@H]1c1ncc[nH]1	83340515	HTSARYGPGGALSF-QMMMGPOBSA-N	180.255	0.376	0	40	ACAB	in-vitro
Cc1ccc(-n2cnn(C)c2=O)cc1	85389052	XRBXPIMJKHVDAZ-UHFFFAOYSA-N	189.218	0.879	0	40	ACAB	
COCC(=O)C(F)(F)F	85703206	VFHWOFWWKNIJIX-UHFFFAOYSA-N	142.076	0.764	0	40	ACAB	
O=Cc1nc2ncc(Cl)cn2n1	91690712	RQVBODKONRTYBP-UHFFFAOYSA-N	182.570	0.590	0	40	ACAB	
CO[C@@H]1[C@@H](C(=O)O)C12CCOCC2	96509553	QSNRBCVBMUZJMR-NKWVEPMBSA-N	186.207	0.513	0	40	ACAB	
CN(C)C[C@@H]1[C@@H](N)C1(C)C	96509626	VJZIVPJSGVTXSZ-RNFRBKRXSA-N	142.246	0.531	0	40	ACAB	
O=C1C2[C@H]3C4C5C6C4[C@@H]2[C@@H]6C1[C@H]53	104949967	ZNUXRCNANKUIEX-VRNIAPDRSA-N	158.200	0.799	0	40	ACAB	
CC1(C)OC[C@@H](/C=C\C(=O)O)O1	142166539	VBSCJZLLOKWPEK-KGJQDRRLSA-N	172.180	0.779	0	40	ACAB	
CCC[C@@H]1C[C@H](O)CN1C	201675545	RGZKZFIHZPGVBI-SFYZADRCSA-N	143.230	0.852	0	40	ACAB	
O=C1C=N[C@@H]2CCCC[C@H]2N1	207421643	LHRGOVPAWZDMDA-RNFRBKRXSA-N	152.197	0.498	0	40	ACAB	
CCOC(=O)[C@@H]1CNCc2ccnn21	238796148	YJMGWULEYFVEMV-QMMMGPOBSA-N	195.222	0.091	0	40	ACAB	
CCn1nc(C(=O)OC)cc1C(=O)O	257987261	XPJREUPSQLUQOP-UHFFFAOYSA-N	198.178	0.388	0	40	ACAB	
O[C@@H]1COC[C@@H]1N1C[C@H]2CCC[C@H]2C1	306316463	AZGQECUNPZOWCE-ZRUFSTJUSA-N	197.278	0.478	0	40	ACAB	
CCOCc1nn(C)cc1C(=O)OC	575441487	QMTXYNOZXYJEPU-UHFFFAOYSA-N	198.222	0.743	0	40	ACAB	
C/C=C/C=C/C(N)=O	1662472	JPXCVMIARYLSGU-MQQKCMAXSA-N	111.144	0.604	0	40	ACAB	
CNC(=O)c1c(C)noc1C	3105230	DXUWUHDVNDSMPT-UHFFFAOYSA-N	154.169	0.651	0	40	ACAB	
CC(C)(C)c1nn2cnnc2nc1O	4625973	UTDFXOITGCABMY-UHFFFAOYSA-N	193.210	0.522	0	40	ACAB	
CN1CSCC[C@@H]1C(=O)O	4831604	DAVSGXHEXWVXKH-RXMQYKEDSA-N	161.226	0.466	0	40	ACAB	
C[C@@H](N)[C@@H](C)n1cccn1	11848807	JUJSJFUYRXZKCK-RNFRBKRXSA-N	139.202	0.791	0	40	ACAB	in-vitro
CCCCCOS(N)(=O)=O	13530362	VAINZAIPFWMLRD-UHFFFAOYSA-N	167.230	0.397	0	40	ACAB	in-vitro
N[C@H]1CCc2cnoc2C1	18563214	OHRAOQCRJOFNHL-LURJTMIESA-N	138.170	0.491	0	40	ACAB	
COC(=O)N[C@H]1CCCNC1	19816341	SCUBSOQVOMVOFY-LURJTMIESA-N	158.201	0.094	0	40	ACAB	
CC(C)[C@H](N)CN1CCCN(C)CC1	20217789	RNDYMWQFVCEJOM-LLVKDONJSA-N	199.342	0.607	0	40	ACAB	
C1CCN(C[C@@H]2CCNC2)C1	20440456	DZFGWNNSHNOGPV-SECBINFHSA-N	154.257	0.692	0	40	ACAB	in-vitro
C[C@@H]1COCCN1C1CCNCC1	35776447	OBFRYULEFZNBTJ-SECBINFHSA-N	184.283	0.459	0	40	ACAB	in-vitro
CCNc1c(N)c(C)nn1C	36749026	GKERKLLAMVQMOK-UHFFFAOYSA-N	154.217	0.743	0	40	ACAB	
CN[C@H]1CCC[C@@H]1O	37689579	YAEYCYRQJINORB-WDSKDSINSA-N	115.176	0.119	0	40	ACAB	
Cc1ccnc(C)c1C(N)=O	39064667	ZZPWTSAVADAPAE-UHFFFAOYSA-N	150.181	0.797	0	40	ACAB	
COC(=O)C1(N)[C@H](C)[C@H]1C	39083138	AUGITUAZHQHARF-RFZPGFLSSA-N	143.186	0.143	0	40	ACAB	
NCc1ccc(C(=O)O)cc1F	44250039	DNLOESNUVYZAPR-UHFFFAOYSA-N	169.155	0.983	0	40	ACAB	
Cn1cc(-c2nc(C(=O)O)co2)cn1	51075394	HDFSJWWNNSUMMQ-UHFFFAOYSA-N	193.162	0.773	0	40	ACAB	in-vitro
CN(Cc1cnn(C)c1)[C@H]1CCNC1	51783568	IMUTUOLCUVNTMG-JTQLQIEISA-N	194.282	0.214	0	40	ACAB	
CN[C@@H](C)[C@H](C)S(C)(=O)=O	54930332	SFQYXJFZOHIBIU-WDSKDSINSA-N	165.258	0.027	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CC[C@H]2CC(=O)[C@H]21	54967291	YVUNGMRDHUNPJE-HBPOCXIASA-N	154.165	0.686	0	40	ACAB	
Fc1cnc(OC2CCNCC2)nc1	59689040	NTSLMRPNSUCFKM-UHFFFAOYSA-N	197.213	0.747	0	40	ACAB	
Cc1cc(N)ncc1[C@H](C)N	72223086	BUAFUVGBYSOVPD-LURJTMIESA-N	151.213	0.992	0	40	ACAB	
CNC(=O)[C@H](O)c1ccccc1OC	77295703	RTXMRFHKUKGCPR-SECBINFHSA-N	195.218	0.475	0	40	ACAB	
CN(CCO)C[C@H]1CCCN(C)C1	79405878	BSBXNTNRTYQGLN-JTQLQIEISA-N	186.299	0.252	0	40	ACAB	
CC[C@H](N)C(=O)C1CC1	82411309	VITSSWBCTSEKBF-LURJTMIESA-N	127.187	0.703	0	40	ACAB	
CC1(C)[C@H]2CN[C@H](C(=O)O)[C@H]21	85224122	SSKYNJZREFFALT-ZLUOBGJFSA-N	155.197	0.315	0	40	ACAB	in-vitro
CC(=O)OC[C@@]1(C(=O)O)CC1(F)F	96515870	VYDJSGUQLOZXCO-ZCFIWIBFSA-N	194.133	0.660	0	40	ACAB	
CC[C@@H]([C@H](C)O)S(C)(=O)=O	96519514	LYLAROAOXNCCBF-WDSKDSINSA-N	166.242	0.190	0	40	ACAB	
OC[C@@H]1C2[C@H]3C4C5[C@@H]3C([C@H]5[C@H]42)[C@H]1CO	100970788	OTOALFRAOJIXOA-VHAYPOQSSA-N	192.258	0.201	0	40	ACAB	
C[C@@H]1C[C@H](N)CC[C@@H]1O	104584779	GEVHPGXCGOVPDK-QYNIQEEDSA-N	129.203	0.495	0	40	ACAB	
O=C(O)[C@@H]1CCN[C@@H](C2CC2)C1	107331762	OAVOOMPWOLUALN-HTQZYQBOSA-N	169.224	0.849	0	40	ACAB	
c1c(C2CC2)nnn1C1CNC1	164571557	ONMFXZPXQLUFTD-UHFFFAOYSA-N	164.212	0.300	0	40	ACAB	
Cc1nn(C2COC2)cc1C(=O)O	261507358	HSMRMFNGOGLRJZ-UHFFFAOYSA-N	182.179	0.461	0	40	ACAB	
Cc1nccn1[C@H]1COC[C@@H]1O	307065550	RWRPTVDSEVXCAX-YUMQZZPRSA-N	168.196	0.124	0	40	ACAB	
Cn1ncc2c1C[C@H](C(=N)N)CC2	575424800	NQSOLAJFBZBWAS-ZCFIWIBFSA-N	178.239	0.461	0	40	ACAB	
Cn1ncc2c1C[C@H]1CC[C@H]2[C@H]1N	575425243	RTIOLKDOQKMMKC-XSSZXYGBSA-N	177.251	0.797	0	40	ACAB	
NC(=O)[C@@H]1CCc2cnoc2C1	575425609	UMFRWXAORGZSJH-RXMQYKEDSA-N	166.180	0.265	0	40	ACAB	
CO[C@H]1CN(C)C(=O)c2ccnn21	1888921878	OOLBTMNLKREXRO-ZETCQYMHSA-N	181.195	0.114	0	40	ACAB	
Cc1nn(C)cc1CNC(=O)C1CC1	2768063	KCGWPTVZZPHKBW-UHFFFAOYSA-N	193.250	0.755	0	40	ACAB	
N=C1C(=O)OC[C@@H]1c1ccccc1N	4649580	XXFOWDYSGUHTLG-SSDOTTSWSA-N	190.202	0.929	0	40	ACAB	
CCC1(CC)CNC(=O)NC1=O	4803782	HYQROIDKNBIVDJ-UHFFFAOYSA-N	170.212	0.632	0	40	ACAB	
CSc1nc(O)c2nc(O)[nH]c2n1	12358825	ABNKHLJAVYVWBF-UHFFFAOYSA-N	198.207	0.486	0	40	ACAB	biogenic,in-vitro
O=C1CC[C@@H]1N1CCOCC1	15042703	NEHQCHQTFZBRJU-ZETCQYMHSA-N	155.197	0.050	0	40	ACAB	
O=C(O)c1ncoc1-c1cnccn1	20357808	LSNHPNPGUKEUHL-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	
CSc1nc(C)n[nH]1	32194296	IJQOCRRZPZXSQL-UHFFFAOYSA-N	129.188	0.835	0	40	ACAB	
N[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O	32628504	JSYLGUSANAWARQ-BDVNFPICSA-N	155.197	0.444	0	40	ACAB	
N[C@H]1CCN2CCC[C@H]2C1	34679259	UYVABMTWTWPWFG-YUMQZZPRSA-N	140.230	0.572	0	40	ACAB	in-vitro
C[C@H](O)CNC(=O)c1cccc(O)c1	35107391	YTESVMSPZJQAEE-ZETCQYMHSA-N	195.218	0.503	0	40	ACAB	in-vitro
O=C(O)Cc1cc(F)ccn1	35569916	SGWOOIRWFVDRMX-UHFFFAOYSA-N	155.128	0.848	0	40	ACAB	
CC(C)(C)O[C@@H]1CN[C@H](C(=O)O)C1	39315852	XTQZONYRNXFGCY-BQBZGAKWSA-N	187.239	0.617	0	40	ACAB	
S=c1[nH]c2nonc2[nH]1	40175437	KNYMPLRZVBJRGJ-UHFFFAOYSA-N	142.143	0.608	0	40	ACAB	
CC(C)c1nc(C(=O)O)cc(=O)[nH]1	49469956	YOOAASFJFVYFMH-UHFFFAOYSA-N	182.179	0.592	0	40	ACAB	
N[C@H]1C[C@@H]1[C@@H]1CCOC1	51691332	MUNGNKIPLVDROV-QYNIQEEDSA-N	127.187	0.370	0	40	ACAB	
Fc1cccnc1O[C@@H]1CCNC1	54701238	FJQVSEGZJDDIFV-SSDOTTSWSA-N	182.198	0.961	0	40	ACAB	
C1CS[C@H]2COCC[C@@H]2N1	70587943	OYZWONKHWLFYPE-BQBZGAKWSA-N	159.254	0.480	0	40	ACAB	in-vitro
OC[C@@H]1CC[C@H](C(F)(F)F)N1	71372618	UWDMCBJHCVCBFY-CRCLSJGQSA-N	169.146	0.662	0	40	ACAB	
Cc1[nH]c(=O)ccc1CCO	72224814	ODFCLHQHUPRHBY-UHFFFAOYSA-N	153.181	0.218	0	40	ACAB	
CC(C)(C)C[C@H](O)[C@H](N)C(=O)O	74308670	INBFEQSUZBYTLW-WDSKDSINSA-N	175.228	0.195	0	40	ACAB	in-vitro
Cn1c(C=O)nc2cccnc21	82405169	RIXQJVMZVHFQNY-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
Cc1n[nH]cc1C1(N)CC1	82836977	JKRPBVWQDNVIGW-UHFFFAOYSA-N	137.186	0.666	0	40	ACAB	
CN1CCC(=O)Nc2cccnc21	86160210	DPBAJOLREIJDLC-UHFFFAOYSA-N	177.207	0.860	0	40	ACAB	
Cc1cc(C(=O)O)c(=O)n(C)c1	95830386	IOHHLTULKAVXSH-UHFFFAOYSA-N	167.164	0.392	0	40	ACAB	
CO[C@@H]1[C@@H](CO)C12CCOCC2	96509561	CWMQEWNAKBANOG-HTQZYQBOSA-N	172.224	0.420	0	40	ACAB	
CCOc1cnc(CN)nc1	96528200	YODAYKQFHAPURX-UHFFFAOYSA-N	153.185	0.334	0	40	ACAB	
O=C(O)CNC1=CCC=CC1	100497510	NWQBGEWGSWGNHQ-UHFFFAOYSA-N	153.181	0.895	0	40	ACAB	
CC(=O)O[C@H]1C[C@@H]2CC(=O)C[C@H]1N2C	102225605	KGAJUIASUVGIAG-SFGNSQDASA-N	197.234	0.354	0	40	ACAB	
N[C@@H]1[C@@H]2C=C[C@H](CC2)[C@@H]1C(=O)O	104257897	VFQPATLMWOXSLQ-OOJXKGFFSA-N	167.208	0.611	0	40	ACAB	
Oc1ccc(O)o1	138916910	FNKQFBWKNIGIOS-UHFFFAOYSA-N	100.073	0.691	0	40	ACAB	
CN1C[C@@H]2NCCC[C@H]21	142817377	MQQXQHHMVUZZQX-NKWVEPMBSA-N	126.203	0.052	0	40	ACAB	
COc1ccc(OC)c2n[nH]nc12	196791114	FZAUGFXVVICANH-UHFFFAOYSA-N	179.179	0.975	0	40	ACAB	
CCOC(=O)c1c(C)[nH]cnc1=O	201812466	KITUNCMDLWAQRN-UHFFFAOYSA-N	182.179	0.255	0	40	ACAB	
CO[C@]12CN(C)CC[C@H]1[C@H]2C(=O)O	238850882	DFJHSTIEMBTWCL-ACLDMZEESA-N	185.223	0.038	0	40	ACAB	
C[C@@H]1[C@H](O)[C@H](N(C)C)C[C@H]2COC[C@@H]12	253590857	GIVAORVDGOGQSN-MFDAYCCISA-N	199.294	0.580	0	40	ACAB	
CN(c1ncccn1)[C@@H]1CC[C@H]1O	585298674	YYXHNOHXVGLRTF-HTQZYQBOSA-N	179.223	0.436	0	40	ACAB	
CN(C(=O)C1CC1)[C@H]1CCC[C@H]1O	708599196	CBTCOGMIDIRXPX-DTWKUNHWSA-N	183.251	0.768	0	40	ACAB	
COc1ccccc1NC(=O)CON	153385	DMYBQHOTQNFWOW-UHFFFAOYSA-N	196.206	0.524	0	40	ACAB	
NC[C@H]1C2CCC(CC2)[C@@H]1CN	1676656	QDLYGXRYPVLJEY-QLEHZGMVSA-N	168.284	0.956	0	40	ACAB	
C[C@H](O)c1cc(O)n[nH]1	5503437	BFUJGWFOEGPVKS-VKHMYHEASA-N	128.131	0.169	0	40	ACAB	
COc1cc(=O)n2c(n1)SCC2	5511993	HLPYNMJACYTSLG-UHFFFAOYSA-N	184.220	0.358	0	40	ACAB	
N=C(O)c1cc2nonc2cc1N	5670199	WBYKVFQJYQFDPD-UHFFFAOYSA-N	178.151	0.688	0	40	ACAB	
CN(C)C1=NC(C)(C)CN1	6394341	HNHJIVAFQCRADR-UHFFFAOYSA-N	141.218	0.286	0	40	ACAB	
CCCN(C[C@H](C)O)C[C@@H](C)O	6757289	VSUZYIMAWHNPOP-DTORHVGOSA-N	175.272	0.460	0	40	ACAB	
CC(C)CCN1C[C@@H](CN)OC1=O	19669023	BFZZNHLHOTYTCT-MRVPVSSYSA-N	186.255	0.812	0	40	ACAB	in-vitro
O=C(O)c1ccnc(-n2cccn2)c1	19812857	QHJHUTXUTFOAJX-UHFFFAOYSA-N	189.174	0.966	0	40	ACAB	in-vitro
CC(=O)[C@@H](C)CCO	20275022	YJCMJVMCCJIPRV-YFKPBYRVSA-N	116.160	0.594	0	40	ACAB	
CNCc1ccc(CO)o1	21982666	YNROOCMHXMKDGB-UHFFFAOYSA-N	141.170	0.491	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1CNCCCC1=O	26897121	CLSQZCJRWMAVIL-ZETCQYMHSA-N	185.223	0.118	0	40	ACAB	
O=C(O)c1ccc(O)c(C(=O)O)c1O	33604909	YWJNJZBDYHRABW-UHFFFAOYSA-N	198.130	0.494	0	40	ACAB	
OC(C(F)F)C(F)F	34573597	OFPFGFXONBHIFF-UHFFFAOYSA-N	132.056	0.878	0	40	ACAB	
CNC(=O)c1cccc(C(=O)O)c1	35347404	ISDXXBVYCIDTIV-UHFFFAOYSA-N	179.175	0.744	0	40	ACAB	in-vitro
O[C@@H]1COC[C@@H]1NC1CCCCC1	37872796	GXTGMNFBWMYHQC-VHSXEESVSA-N	185.267	0.668	0	40	ACAB	
O=C(O)c1cccnc1NCCCO	42783957	UAIGELSUKBKTRV-UHFFFAOYSA-N	196.206	0.574	0	40	ACAB	
Cc1cc(CN)c(=O)[nH]c1C	43404665	YJEXCKPSTCZVJG-UHFFFAOYSA-N	152.197	0.450	0	40	ACAB	
CCOC(=O)C(F)(F)C(=O)CF	44135171	BWAYIPURRKWDHV-UHFFFAOYSA-N	184.113	0.723	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1/C=C/C(N)=O	44261814	KXZHLPQPPVLJPN-KYNVUQBWSA-N	183.207	0.227	0	40	ACAB	
C[C@@H]1C[C@H](O)Nc2nc(N)ccc21	62720639	JJJNUADTWIIIAU-XRGYYRRGSA-N	179.223	0.901	0	40	ACAB	
COCn1ccc(C=O)n1	66347178	QNUINGUWIGWHOH-UHFFFAOYSA-N	140.142	0.300	0	40	ACAB	
c1nc([C@@H]2CCCN2)no1	70131294	ATFSESSLTKRXKN-YFKPBYRVSA-N	139.158	0.494	0	40	ACAB	in-vitro
CC[C@H](C)NC(=O)c1cc(N)n[nH]1	70646785	HUMOQIAVBVABQT-YFKPBYRVSA-N	182.227	0.520	0	40	ACAB	
NC[C@H](CO)NCc1ccccc1	71606344	OFWZWVVLWDIRJQ-SNVBAGLBSA-N	180.251	0.096	0	40	ACAB	in-vitro
C[C@@H]1COCC[C@H]1O	95091027	KDUCYGOVYIGXND-PHDIDXHHSA-N	116.160	0.404	0	40	ACAB	in-vitro
COC(=O)c1ncn2ncccc12	95742912	VHUCTUZTZDDDMK-UHFFFAOYSA-N	177.163	0.516	0	40	ACAB	
CC(=O)Nc1cncc(N)c1	96029431	QDDUSXAHWKVNSW-UHFFFAOYSA-N	151.169	0.622	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2C[C@H]3[C@@H](C2=O)[C@H]13	102179874	JSISJOWGBCKCEN-NYMZXIIRSA-N	166.176	0.240	0	40	ACAB	
CN1CC[C@@H](N)CC1(C)C	104648448	DQFBNRXNAGDFMN-SSDOTTSWSA-N	142.246	0.818	0	40	ACAB	
O=C(O)c1ccc2c(n1)OCCO2	108293489	SQYSSECTRFWJFS-UHFFFAOYSA-N	181.147	0.551	0	40	ACAB	in-vitro
CCc1ccc(NC(=O)C(N)=O)cc1	170314611	YLRAHPCSOLGPOY-UHFFFAOYSA-N	192.218	0.673	0	40	ACAB	
O=C(O)[C@@H]1NCC[C@@H]2C[C@H]21	250887963	WVVHFIFCEZKINX-HSUXUTPPSA-N	141.170	0.069	0	40	ACAB	
CC(C)[C@@H]1CCN[C@@H](O)C1	265540520	ATRLMNKZHWMBDB-SFYZADRCSA-N	143.230	0.960	0	40	ACAB	
OC[C@H]1CNC[C@H]1c1ccncc1	409424273	XUIHMKCQNODABT-ZJUUUORDSA-N	178.235	0.377	0	40	ACAB	
O=C1C[C@H](c2ccccc2)NN1	3183632	QSCDISPKCBTNDK-MRVPVSSYSA-N	162.192	0.752	0	40	ACAB	in-vitro
Cc1cc[n+]([O-])cc1CO	3847500	OWKUDMGNJLWMHN-UHFFFAOYSA-N	139.154	0.121	0	40	ACAB	
O=[P@@H](O)[C@@H](O)c1cccnc1	4710014	LAMMWPSTTVZRQF-ZCFIWIBFSA-N	173.108	0.540	0	40	ACAB	
Cn1ncc(C(=O)O)c1NN=O	4995775	OQINEQJTMWMLIP-UHFFFAOYSA-N	170.128	0.212	0	40	ACAB	
COC(=O)Nc1cc(O)cc(=O)o1	5511054	MRZANKDZVSUPML-UHFFFAOYSA-N	185.135	0.524	0	40	ACAB	
CC(C)CCn1c(N)cc(=O)[nH]c1=O	12390574	MKHNJPYYMRXTGH-UHFFFAOYSA-N	197.238	0.165	0	40	ACAB	
CN(C)C(=O)[C@@H]1CC=CC[C@H]1C(=O)O	15412136	RUAGRISAYPWYIU-HTQZYQBOSA-N	197.234	0.742	0	40	ACAB	
CNNCCCC(=O)NC(C)C	19167015	MPKXRHHMEHJMHL-UHFFFAOYSA-N	173.260	0.015	0	40	ACAB	
O=C(O)[C@]1(C(F)(F)F)CCNC1	25336421	VEUBBZBEISLEIY-YFKPBYRVSA-N	183.129	0.613	0	40	ACAB	
COc1ncc(N)c(OC)n1	25494449	AQAIISIJUAOVLX-UHFFFAOYSA-N	155.157	0.076	0	40	ACAB	
Cn1ccnc1C1=CCNCC1	33487521	NAGXQVCAQNMXDR-UHFFFAOYSA-N	163.224	0.797	0	40	ACAB	
CC[C@](N)(C(=O)O)C(F)(F)F	34333940	OAUCKILENBSSDW-BYPYZUCNSA-N	171.118	0.741	0	40	ACAB	in-vitro
Cc1nc([C@@](C)(N)C2CC2)no1	36762200	NNCJALDCIBZIBQ-QMMMGPOBSA-N	167.212	0.962	0	40	ACAB	in-vitro
COC(=O)c1ccc(C(=O)OC)nn1	38322029	HISONENHUFVHQN-UHFFFAOYSA-N	196.162	0.050	0	40	ACAB	
C[C@@H]1CCOC(=O)O1	38350020	OVDQEUFSGODEBT-SCSAIBSYSA-N	116.116	0.932	0	40	ACAB	
OC(O)c1nc(-c2ccccc2)no1	39247927	RULADBDRZFLHHY-UHFFFAOYSA-N	192.174	0.720	0	40	ACAB	in-vitro
O=C(O)Cc1ccsn1	39325983	OHEYDQQAGOMBJA-UHFFFAOYSA-N	143.167	0.770	0	40	ACAB	
Cc1ccc(N2CCC[C@@H]2CO)nn1	42434743	DEBVTNZEWVCVHJ-SECBINFHSA-N	193.250	0.746	0	40	ACAB	in-vitro
c1ncn(C[C@H]2CCCNC2)n1	43472075	OIJPPRAITGSIRG-QMMMGPOBSA-N	166.228	0.278	0	40	ACAB	in-vitro
CN1CCc2nc(N)ncc2C1	49474152	PIPQOCFCFJJFNQ-UHFFFAOYSA-N	164.212	0.047	0	40	ACAB	in-vitro
NCCOC1CCC1	50519196	XOUFUYNNQPAWFG-UHFFFAOYSA-N	115.176	0.514	0	40	ACAB	in-vitro
CCC[C@H](N)C(C)(C)O	59911995	DOKRDRHNQKDYMU-LURJTMIESA-N	131.219	0.885	0	40	ACAB	
COC(=O)[C@@H](N)CC1CCOCC1	69947534	BQHLKQZNJCKPOM-QMMMGPOBSA-N	187.239	0.303	0	40	ACAB	in-vitro
Cc1cc(NC(=O)CCCN)on1	72220450	DWXGDJRPAATHLN-UHFFFAOYSA-N	183.211	0.660	0	40	ACAB	
Cn1cnc2cc(N)cc(C(=O)O)c21	74273363	MRIBCQNOWJKIAP-UHFFFAOYSA-N	191.190	0.854	0	40	ACAB	
O=C(O)c1noc2c1COCC2	82401673	KYLRPSOCSSHQKY-UHFFFAOYSA-N	169.136	0.446	0	40	ACAB	
NC[C@@H]1CCCOCC1	82411112	RCQSKZVJELDYPC-SSDOTTSWSA-N	129.203	0.762	0	40	ACAB	in-vitro
O=C(O)CCc1nnc2n1CCCC2	83280096	GBVJSZIJFUMNDW-UHFFFAOYSA-N	195.222	0.632	0	40	ACAB	
CC(C)(N)[C@@H]1CCNC1	85399048	NPHAGMZXMINCCX-ZCFIWIBFSA-N	128.219	0.333	0	40	ACAB	
CCc1nnc(NC(=O)NC)s1	89296355	PJAFCFPLTDOVNF-UHFFFAOYSA-N	186.240	0.852	0	40	ACAB	
CS[C@@H]1CNC[C@@H]1N1CCCC1	95348360	DWOLKHBYIGXPSE-DTWKUNHWSA-N	186.324	0.786	0	40	ACAB	in-vitro
CC(C)c1nnc([C@H]2CNCCO2)o1	98210282	GRQNWDCWTHWYSC-SSDOTTSWSA-N	197.238	0.854	0	40	ACAB	in-vitro
CN[C@H]1CC[C@H](N(C)C(C)=O)CC1	100178743	JSQGQYOQHRTRBA-AOOOYVTPSA-N	184.283	0.995	0	40	ACAB	
O=C(O)C1C[C@@H]2CC[C@@H](C1)C2O	101022602	LXMGOUHEZQBMEC-LHZZQDSXSA-N	170.208	0.868	0	40	ACAB	
C[C@H]1C[C@@](C)(O)CCN1	107114856	DSSNRINCDHFRRK-BQBZGAKWSA-N	129.203	0.509	0	40	ACAB	in-vitro
COC(=O)Cc1ccc(N)nc1	116908739	NCFUUDBLLXKPLZ-UHFFFAOYSA-N	166.180	0.379	0	40	ACAB	
O=C1CC[C@@H]2C[C@@H]2N1	196263524	SHQSKVMZLQYOCE-UHNVWZDZSA-N	111.144	0.285	0	40	ACAB	
Nc1cc(C(=O)O)cc2nccnc12	213382725	VUVLQNBIMFGDKO-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
Nc1ccccc1-n1cnc(CO)c1	217749005	LHLXBIYFOKZXEZ-UHFFFAOYSA-N	189.218	0.947	0	40	ACAB	
CCC[C@@H]1N[C@@H](C(=O)O)CS1	1605120	QIJPWSGHURHDHJ-PHDIDXHHSA-N	175.253	0.902	0	40	ACAB	
CCOC(=O)C(=O)c1ccc[nH]1	1635816	RRGFTCXFRSYMEQ-UHFFFAOYSA-N	167.164	0.761	0	40	ACAB	in-vitro
Cc1cccc2nnnn12	1684500	JMDYHEARXLHEBX-UHFFFAOYSA-N	134.142	0.433	0	40	ACAB	
CCCNC=O	1687323	SUUDTPGCUKBECW-UHFFFAOYSA-N	87.122	0.142	0	40	ACAB	
C[C@@]12CCC(=O)N1CCCN2	4487298	OEGYKKRPXVDQFK-QMMMGPOBSA-N	154.213	0.318	0	40	ACAB	biogenic,in-vitro
O=C1C[S@@](=O)c2ccccc2N1	6576152	ZMXXJTYWZJLIKV-LBPRGKRZSA-N	181.216	0.746	0	40	ACAB	
O=c1nc(N2CCCCC2)cn[nH]1	11903587	ULLGXNKRJABKPW-UHFFFAOYSA-N	180.211	0.155	0	40	ACAB	
Cc1cc(Cl)c(N)c(=O)n1C	11920658	YZUWTCSUAREOHQ-UHFFFAOYSA-N	172.615	0.929	0	40	ACAB	
Cn1nccc1CN1CCC(N)CC1	12398817	CSIHQWLBQRLMIQ-UHFFFAOYSA-N	194.282	0.343	0	40	ACAB	
OCCn1cncc1C1CCNCC1	19686478	BMCZOVNVBKQRHW-UHFFFAOYSA-N	195.266	0.342	0	40	ACAB	
NCCCCCCC(N)=O	19802918	INHIGTCHLZOFDP-UHFFFAOYSA-N	144.218	0.381	0	40	ACAB	
CC(C)(C)n1ncc(C(N)=O)c1N	26421631	NDFXVDCXWFVBHJ-UHFFFAOYSA-N	182.227	0.319	0	40	ACAB	in-vitro
N=C(N)c1ccc(CCO)cc1	28386909	COSYQYFCEAMLKE-UHFFFAOYSA-N	164.208	0.505	0	40	ACAB	
CNC(=O)c1ccc(NC)nc1	31342879	AQBFVAQUIGFUHX-UHFFFAOYSA-N	165.196	0.483	0	40	ACAB	
O[C@@H]1CN2CCC[C@H]1C2	33376582	ROZOWQBTMUUFPZ-NKWVEPMBSA-N	127.187	0.073	0	40	ACAB	
NC[C@H]1OCCS1	34310299	YPOYNPHSQADELS-BYPYZUCNSA-N	119.189	0.035	0	40	ACAB	
COCCCOCCC(=O)O	37996305	WGWXERWUKMMXJD-UHFFFAOYSA-N	162.185	0.514	0	40	ACAB	
CC1(N)COC(C)(C)OC1	39168086	HGTTYFKDCTYIIZ-UHFFFAOYSA-N	145.202	0.487	0	40	ACAB	
C[C@@H](c1ccccc1)[C@H](N)C(N)=O	41085119	BUQIBZOVGKPKSN-CBAPKCEASA-N	178.235	0.603	0	40	ACAB	in-vitro
CNCC(C)(C)S(C)(=O)=O	53737701	LSLLJIVCOBRODQ-UHFFFAOYSA-N	165.258	0.029	0	40	ACAB	in-vitro
COC(=O)c1cnc(SC)nc1N	57354871	WMPPEQDIAYOIJC-UHFFFAOYSA-N	199.235	0.567	0	40	ACAB	
OCCC1(CCO)CC1	71256310	XCGQCNKZNMTORE-UHFFFAOYSA-N	130.187	0.531	0	40	ACAB	
Cc1nc(N)ccc1CCO	72224137	DAYMTMPLOXEATC-UHFFFAOYSA-N	152.197	0.507	0	40	ACAB	
O=C1NCc2cc(CO)ccc21	80443237	SCSGVDRDPKNSIW-UHFFFAOYSA-N	163.176	0.422	0	40	ACAB	in-vitro
O[C@H]1CNCC[C@@H]1C(F)(F)F	82854040	NHCYALMWLNOADW-WHFBIAKZSA-N	169.146	0.519	0	40	ACAB	
CC(C)C1=NC(=O)C2(CCNCC2)N1	95483735	OVGGSQTUUWBMLG-UHFFFAOYSA-N	195.266	0.293	0	40	ACAB	
COc1cnc2cc[nH]c(=O)c2c1	95743368	UBMCCADQSDDDOO-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	
COc1nccc(C(=O)O)c1F	95761194	KREVTYKXAJVTQG-UHFFFAOYSA-N	171.127	0.928	0	40	ACAB	
CCCn1ncnc1C=O	95930079	JAZSELZAGUGQPR-UHFFFAOYSA-N	139.158	0.501	0	40	ACAB	
COc1cc(O)cc(OCCN)c1	95935645	SDXYNAAMJBCKGH-UHFFFAOYSA-N	183.207	0.738	0	40	ACAB	in-vitro
COC(=O)CCOCC(F)F	96300657	BTMNWWHJWMQHPQ-UHFFFAOYSA-N	168.139	0.831	0	40	ACAB	in-vitro
CN(C)C(=O)C1C[C@H]2CC[C@H](C1)C2O	103708142	KGFRTMHKRJBBPK-LGUIWLBCSA-N	197.278	0.872	0	40	ACAB	
CC1(C)[C@@H]2C[C@@H]1C[C@@]2(O)C(=O)O	104100382	OUVVPCPDGQPRJP-JHEQGTHGSA-N	170.208	0.868	0	40	ACAB	
OC[C@H]1[C@@H]2C=C[C@@H]3[C@H](C=C[C@H]2O)[C@H]31	104278875	NEXMZJXVUAYNDM-QKAQJGQXSA-N	178.231	0.574	0	40	ACAB	
CCN[C@@H]1CCCC[C@H]1N	104557300	QPURWOMXQWVYKL-HTQZYQBOSA-N	142.246	0.866	0	40	ACAB	
COc1c(C)cnc(NN)c1C	104567869	XQAHUIAICRTXGC-UHFFFAOYSA-N	167.212	0.993	0	40	ACAB	
C[Si](C)(C)COC(N)=O	195770016	RMFZFEIVKKQDDB-UHFFFAOYSA-N	147.250	0.959	0	40	ACAB	
CN[C@@H]1C[C@@]1(C)COC	218693910	HEYYWZKGDYZDTM-RQJHMYQMSA-N	129.203	0.631	0	40	ACAB	
CC1(C)OC[C@@H]1CO	220984173	ZGYOPZGPEYIRSN-YFKPBYRVSA-N	116.160	0.404	0	40	ACAB	
CN1CC2(CCC2)C[C@@H]1C(=O)O	256049589	AOPASRGFVRMCHR-SSDOTTSWSA-N	169.224	0.945	0	40	ACAB	
CCOc1cc(C(=O)O)nn1CC	256050544	FKLUEAVIOWVTFZ-UHFFFAOYSA-N	184.195	1.000	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2CCNC[C@@H]2C1	263620058	UGBCJUGDNJFSIL-PRJMDXOYSA-N	169.224	0.707	0	40	ACAB	
O=C1[C@H]2CNC[C@H]2CN1CC1CC1	306139646	TWMMDVCEYCWXEW-IUCAKERBSA-N	180.251	0.074	0	40	ACAB	
CN(C(=O)[C@@H]1CCC(=O)N1)C1CCC1	334838399	CPXLBPBVRLKYBA-QMMMGPOBSA-N	196.250	0.276	0	40	ACAB	
Cc1nccc(O[C@@H]2CCOC2)n1	585652503	OISCPUANRTVOOF-MRVPVSSYSA-N	180.207	0.953	0	40	ACAB	
O=C1CC[C@@H](C(=O)N2CCCCC2)N1	3826	GOWRRBABHQUJMX-QMMMGPOBSA-N	196.250	0.278	0	40	ACAB	
CCCc1n(O)c(C)c(C)[n+]1[O-]	1568641	XZPJEPRTKUZNED-UHFFFAOYSA-N	170.212	0.928	0	40	ACAB	
CCC[C@@H](C)C1C(=O)NC(=O)NC1=O	1598232	QSELDKYOARDOCZ-RXMQYKEDSA-N	198.222	0.405	0	40	ACAB	
CCOC(=O)[C@@H]1C=C1C(C)(C)O	1638661	YWJRVKPZFBEKRF-ZCFIWIBFSA-N	170.208	0.877	0	40	ACAB	
Nc1ncnc2snnc12	1674122	ZPUBWKZQTAXUPN-UHFFFAOYSA-N	153.170	0.064	0	40	ACAB	
Cc1ccnc(NS(C)(=O)=O)c1	5260218	CMDZRBZWMPHJMQ-UHFFFAOYSA-N	186.236	0.762	0	40	ACAB	
CCCCn1nnc(N)n1	6636086	LWHCEUHTIGXIEB-UHFFFAOYSA-N	141.178	0.055	0	40	ACAB	
COc1ccccc1-c1nnn(C)n1	10337420	SURQCHKFTBZXHJ-UHFFFAOYSA-N	190.206	0.886	0	40	ACAB	
Cc1nccn1C[C@H](C)CN	11735104	MSJBNKMUDXAGCS-SSDOTTSWSA-N	153.229	0.786	0	40	ACAB	in-vitro
O=[N+]([O-])/C=C1\CCCN1	12351227	LKMGDZMCCPSUFI-SNAWJCMRSA-N	128.131	0.488	0	40	ACAB	
CC1(C)OC2(C)[C@@H](O)CC1C[C@H]2O	15169356	JSNQSLSBBZFGBM-VZCHMASFSA-N	186.251	0.686	0	40	ACAB	endogenous,in-man
CCO/C(C)=C\CO	17285037	CDVREMSURGDWNE-XQRVVYSFSA-N	116.160	0.919	0	40	ACAB	
O=C1CCn2nccc2N1	18558879	JNXZEDSINKVUQD-UHFFFAOYSA-N	137.142	0.225	0	40	ACAB	
NNCCc1cccs1	19265147	HSXPNHYBYAGGRG-UHFFFAOYSA-N	142.227	0.754	0	40	ACAB	
O=C(NCc1ccco1)[C@H]1CCCN1	19411406	IJTWVOMEEKXYQQ-SECBINFHSA-N	194.234	0.648	0	40	ACAB	in-vitro
O=C1COCc2ncccc21	20975462	XOOSESATQHIQCT-UHFFFAOYSA-N	149.149	0.795	0	40	ACAB	
Cc1n[nH]c2ncncc12	26042954	WJRKUGVFONLDHK-UHFFFAOYSA-N	134.142	0.661	0	40	ACAB	
CCc1cc(N)n(C)n1	26511765	QVNYNCBHNRXHTB-UHFFFAOYSA-N	125.175	0.565	0	40	ACAB	in-vitro
NC(=O)C[C@@H](C(N)=O)c1ccccc1	34108299	OBYJDJWWBHWUHO-MRVPVSSYSA-N	192.218	0.131	0	40	ACAB	
CCOC(=O)c1cc(CO)ccn1	34316734	WPDFCSISXJTYIW-UHFFFAOYSA-N	181.191	0.751	0	40	ACAB	
C1CC[C@@H](CN2CCNCC2)OC1	34414711	MKVZCUKEVHIJLL-JTQLQIEISA-N	184.283	0.461	0	40	ACAB	
C[C@H](N)CCCCN	34598857	XTBMQKZEIICCCS-LURJTMIESA-N	116.208	0.463	0	40	ACAB	in-vitro
NC[C@@H](N)c1ccc2c(c1)OCCO2	35676928	OEFHGMCGKZAGBL-MRVPVSSYSA-N	194.234	0.416	0	40	ACAB	
CCOC(=O)Cc1nccn1C	36379609	GFEYMTNOXNVIQO-UHFFFAOYSA-N	168.196	0.526	0	40	ACAB	in-vitro
CCOC(=O)[C@@](C)(N)C1CC1	36947147	QBXWQCIZCQXRKX-QMMMGPOBSA-N	157.213	0.677	0	40	ACAB	biogenic
CCN(C)C1CCNCC1	37078961	JTRGJKPTAQTNAS-UHFFFAOYSA-N	142.246	0.690	0	40	ACAB	
CSC[C@H](C)N	38855753	ZXGNLASDUYGVFG-BYPYZUCNSA-N	105.206	0.697	0	40	ACAB	in-vitro
NCc1ccnc(Cl)n1	39052398	YLWQRUVKEZYEED-UHFFFAOYSA-N	143.577	0.589	0	40	ACAB	in-vitro
Nc1c(C(=O)O)cnc2cccnc12	39083474	IAKMJRIWLFDPKO-UHFFFAOYSA-N	189.174	0.910	0	40	ACAB	
OC[C@@H]1CNC[C@@H]1c1ccccc1	39597573	MMDOXIYRYUVGPQ-WDEREUQCSA-N	177.247	0.982	0	40	ACAB	
O=C(O)[C@H]1CSCCS1	44225444	NRMVLYRYIONMBR-SCSAIBSYSA-N	164.251	0.920	0	40	ACAB	in-vitro
Cn1nc(CC2CC2)cc1N	49730844	CAQBAICKUXXMPB-UHFFFAOYSA-N	151.213	0.955	0	40	ACAB	in-vitro
CNC(=O)c1ccc(NN)cc1	51095665	RBZOSGXDTIOLBR-UHFFFAOYSA-N	165.196	0.332	0	40	ACAB	
C[C@H](C(=O)O)n1ccccc1=O	57791675	AMGZVLCLCSDDBR-ZCFIWIBFSA-N	167.164	0.494	0	40	ACAB	
COC(CN(C)C)(OC)OC	59457643	JBBMILXFFYFRSR-UHFFFAOYSA-N	163.217	0.141	0	40	ACAB	
CC(C)(C)C(=O)N[C@H]1CCCNC1=O	70225492	PKJVMTFIBOCHEH-ZETCQYMHSA-N	198.266	0.427	0	40	ACAB	investigational
NCc1cccc2nonc12	82840162	NYGJSNSHXJNZPH-UHFFFAOYSA-N	149.153	0.682	0	40	ACAB	
Nc1ccc([C@H]2CNC(=O)C2)cc1	82869042	KHWGWQQVNONIPZ-MRVPVSSYSA-N	176.219	0.872	0	40	ACAB	
C[C@]1(CO)CNC[C@H]1C(F)(F)F	83294617	LVUQMXDIDLPOLD-PHDIDXHHSA-N	183.173	0.767	0	40	ACAB	
CCNC(=O)c1cnn2c1OCCC2	85555308	FEZQIYFNAPHVQZ-UHFFFAOYSA-N	195.222	0.415	0	40	ACAB	
COc1ccc2c(c1)[C@@](N)(CO)CC2	86244782	GUAYLJOEXPZAJS-NSHDSACASA-N	193.246	0.788	0	40	ACAB	
NC12CC(F)(C1)C2	104636197	ZGOLNZFXRMRVJY-UHFFFAOYSA-N	101.124	0.590	0	40	ACAB	
O=C(O)c1cccc2c1OCCNC2	107180200	UXPKXSGPDKALBL-UHFFFAOYSA-N	193.202	0.867	0	40	ACAB	
CON(C)C(=O)[C@@H]1CCCN(C)C1	147156784	AUONXFUBMGPECT-MRVPVSSYSA-N	186.255	0.348	0	40	ACAB	
CC[C@H]1C[C@@H](C(N)=O)CCN1	215332369	FEQBRJPKPRATAZ-BQBZGAKWSA-N	156.229	0.250	0	40	ACAB	
COc1cc(CN)cc(CN)c1OC	225722606	ARKJBMXBUXHTCU-UHFFFAOYSA-N	196.250	0.621	0	40	ACAB	
NNc1cccc2cn[nH]c12	238582357	ACHCMHDOPRBAIH-UHFFFAOYSA-N	148.169	0.849	0	40	ACAB	
CC(C)n1ncc(O)cc1=O	256050430	DZTBDIJABLRYQI-UHFFFAOYSA-N	154.169	0.530	0	40	ACAB	
Cc1nsc(C(=O)N2CC(C)C2)n1	306758149	ODSJWAXOOAVBED-UHFFFAOYSA-N	197.263	0.938	0	40	ACAB	
N[C@H]1COC[C@H]1Oc1nccs1	585650509	AQAFFNGBGVLFQT-NTSWFWBYSA-N	186.236	0.248	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](C)C1(OC)OC	1585170	BXIKLYHPKXOHRI-BQBZGAKWSA-N	188.223	0.805	0	40	ACAB	
NC[C@@H]1CCC[C@H]1N	1726309	SRGQQZYVZFJYHJ-NTSWFWBYSA-N	114.192	0.073	0	40	ACAB	
NC(=O)[C@@H]1CN1Cc1ccccc1	2048686	OBOFDUNTFQIVGD-QHGLUPRGSA-N	176.219	0.356	0	40	ACAB	
N[C@H](CC(=O)O)c1ccc(CO)o1	2597514	FIJDZTGKISHNGJ-ZCFIWIBFSA-N	185.179	0.246	0	40	ACAB	
O=C(O)C1=C(C(=O)O)[C@H]2C=C[C@@H]1C2	4726517	NRIMHVFWRMABGJ-SYDPRGILSA-N	180.159	0.658	0	40	ACAB	
O=[N+]([O-])/C=C\C=C\[N+](=O)[O-]	4776448	ABUMJZWZYIBLQQ-HSFFGMMNSA-N	144.086	0.567	0	40	ACAB	
COCCNC(=O)c1cccc(N)c1	12403781	UXRVHCQXTPTRIR-UHFFFAOYSA-N	194.234	0.645	0	40	ACAB	in-vitro
CCOCCC(N)=S	19441430	HVPFXAYRGZOKQP-UHFFFAOYSA-N	133.216	0.699	0	40	ACAB	
O=c1ccn2nc(Cl)ccc2n1	32302705	AMXYHYWWWQIEMQ-UHFFFAOYSA-N	181.582	0.743	0	40	ACAB	in-vitro
CO[C@@](C)(C(=O)O)C1CC1	41922859	XQWSVFCDLXOTLP-SSDOTTSWSA-N	144.170	0.886	0	40	ACAB	in-vitro
Clc1cncc(O[C@@H]2CCNC2)n1	42783013	NTSBUPDIHMTBFP-ZCFIWIBFSA-N	199.641	0.871	0	40	ACAB	
C[C@H](N)c1nnnn1C1CC1	62494633	NRZCYFRZFCBZDX-BYPYZUCNSA-N	153.189	0.028	0	40	ACAB	in-vitro
COC(=O)c1cc(C)nc(N(C)C)n1	62711042	ITZGBIVNMWZEIV-UHFFFAOYSA-N	195.222	0.638	0	40	ACAB	
Nc1cccn(CC2CC2)c1=O	70266507	MKUGDFLTSZSOBI-UHFFFAOYSA-N	164.208	0.841	0	40	ACAB	
NCc1cc(=O)[nH]c(C2CC2)n1	70628607	NYADEMPSBIUASI-UHFFFAOYSA-N	165.196	0.106	0	40	ACAB	
CC[C@H]1NC(=O)O[C@@H]1C	71256466	YBSOFYRXTUQFMN-RFZPGFLSSA-N	129.159	0.893	0	40	ACAB	
COc1cc(C(=O)O)n[nH]1	72190642	AGPOKZYHRLRMCH-UHFFFAOYSA-N	142.114	0.117	0	40	ACAB	in-vitro
COCc1ncc2c(n1)CNC2	72206881	ABVGJMLELSTUTH-UHFFFAOYSA-N	165.196	0.226	0	40	ACAB	
CO[C@H](C)c1cnn(CCN)c1C	72219901	KPGXWPIAVPEEFN-MRVPVSSYSA-N	183.255	0.858	0	40	ACAB	
COC(=O)c1cn2c(n1)NCCC2	72233251	BGIVEMBSTKWGRW-UHFFFAOYSA-N	181.195	0.485	0	40	ACAB	
O=C1CC[C@@]2(C(=O)O)CCCN12	72266212	VHTGIQCESNEYRT-MRVPVSSYSA-N	169.180	0.226	0	40	ACAB	in-vitro
Cc1nc2c([nH]1)C[C@@H](O)CC2	76089135	XTTARHVPODFWRD-LURJTMIESA-N	152.197	0.568	0	40	ACAB	
CN(CC(=O)O)Cc1cncs1	79422234	NYMWNORPWVTKDF-UHFFFAOYSA-N	186.236	0.660	0	40	ACAB	
CCOCC1(CN)CCOCC1	85390589	FAJWMOZRYWHCSA-UHFFFAOYSA-N	173.256	0.778	0	40	ACAB	
O=Cc1ccc2nc[nH]c(=O)c2c1	91301807	DLOKNBKFOURBEQ-UHFFFAOYSA-N	174.159	0.736	0	40	ACAB	
Fc1cnc(O[C@@H]2CCCNC2)nc1	95072025	SMSLRGOGHSLLII-MRVPVSSYSA-N	197.213	0.747	0	40	ACAB	
CC[C@H]([C@H](C)O)S(C)(=O)=O	96519515	LYLAROAOXNCCBF-NTSWFWBYSA-N	166.242	0.190	0	40	ACAB	
Cn1ncc(C=O)c1Br	96675802	MRZJUGWICIQUIY-UHFFFAOYSA-N	189.012	0.995	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](C)O1	104842552	RAZMZZIJJUZYCG-RFZPGFLSSA-N	130.143	0.337	0	40	ACAB	
O=C1OC[C@@H](COCCCF)O1	169797584	MYZHBDIJQJDDMR-ZCFIWIBFSA-N	178.159	0.898	0	40	ACAB	
C[C@H](CO)NC1CSC1	306294458	VZQZVMNANWXKAG-RXMQYKEDSA-N	147.243	0.072	0	40	ACAB	
CC(C)(C)N[C@@H]1CCCNC1=O	585148625	TWLCDQOZFYRXGB-SSDOTTSWSA-N	170.256	0.653	0	40	ACAB	
Cc1nn(C[C@H]2CCCO2)c(=O)n1C	585650636	CNKMXFVRKOJLNM-MRVPVSSYSA-N	197.238	0.069	0	40	ACAB	
Fc1cnc(C2CNC2)nc1	707925261	SXNPEZXXKGFGHA-UHFFFAOYSA-N	153.160	0.303	0	40	ACAB	
c1ccc2c(c1)Cn1nnnc1-2	492735	AEXYPCVUINQNQA-UHFFFAOYSA-N	158.164	0.702	0	40	ACAB	
C[C@H]1CN(C)[C@H](C)C[C@@H]1O	2565741	ZMPIXCGEZCZGGJ-RNJXMRFFSA-N	143.230	0.707	0	40	ACAB	
CS[C@@H](CC(=O)O)C(=O)O	3954647	RZBUKFQTUZLROF-VKHMYHEASA-N	164.182	0.277	0	40	ACAB	in-vitro
O=S(=O)(O)c1ccc(O)cn1	6088380	SYFBIBPUIWDDJU-UHFFFAOYSA-N	175.165	0.034	0	40	ACAB	
O=C1NCCc2ccccc2NC1=O	6535945	IETFEZHQJCWQNO-UHFFFAOYSA-N	190.202	0.297	0	40	ACAB	
O=NNc1c2ncnc-2ncn1O	6599529	RZJZVNYJJRKKKW-UHFFFAOYSA-N	180.127	0.109	0	40	ACAB	
CN1CC[n+]2cnc3ccccc3c21	13115691	FNIWBKLQVBSFAO-UHFFFAOYSA-N	186.238	0.972	0	40	ACAB	
COC(=O)CC1(O)CCC(=O)CC1	14497243	UYLWRBIQRPNVNZ-UHFFFAOYSA-N	186.207	0.424	0	40	ACAB	biogenic
Cc1ccc2n[nH]nc2n1	18562015	SGMHGJMWPIQBFV-UHFFFAOYSA-N	134.142	0.661	0	40	ACAB	
O=P(O)(O)[C@H](O)c1ccncc1	26277011	YLAIKVDOERQUIK-LURJTMIESA-N	189.107	0.250	0	40	ACAB	
c1ncc(C2CCNCC2)cn1	26461360	HHFIXRJIGYQCIK-UHFFFAOYSA-N	163.224	0.944	0	40	ACAB	
NCc1ncc(-c2ccccn2)[nH]1	36870912	FSOQUDFNGOHDNN-UHFFFAOYSA-N	174.207	0.930	0	40	ACAB	
NCCN1CCC[C@@H](F)C1	39079574	ZDSQYCHUPBZWNG-SSDOTTSWSA-N	146.209	0.379	0	40	ACAB	
O=C1CC[C@H]2[C@H](O)c3ccoc3CN12	39148397	GGYSUOHHSLYSHY-OIBJUYFYSA-N	193.202	0.818	0	40	ACAB	
Cc1ccc(N2CCC[C@H]2CO)nn1	42434744	DEBVTNZEWVCVHJ-VIFPVBQESA-N	193.250	0.746	0	40	ACAB	in-vitro
CC[C@H](C)C[C@@H](N)CO	44463833	HFTBNMIETSNLEF-NKWVEPMBSA-N	131.219	0.742	0	40	ACAB	
CC[C@@H](C)C(=O)N1CCNC[C@H]1C	54370469	JLACYMRWSOHMTC-RKDXNWHRSA-N	184.283	0.853	0	40	ACAB	
CC(C)(CO)n1ccnc1	60312286	ZPSDEGWZSDRWKO-UHFFFAOYSA-N	140.186	0.611	0	40	ACAB	
O=C(O)[C@@H]1CCc2nnc(CF)n21	62709429	GCDZSRDKIUFVIF-BYPYZUCNSA-N	185.158	0.320	0	40	ACAB	
CC(=O)NCCN1CCCC1	70225001	TYSAXPAUNHTCBB-UHFFFAOYSA-N	156.229	0.218	0	40	ACAB	
O=C(O)Cn1cc(C(F)(F)F)cn1	70535907	HAQGKYLGVJFNQY-UHFFFAOYSA-N	194.112	0.987	0	40	ACAB	
CC[C@@H](N)C(=O)N[C@@H]1CCCOC1	71023771	ZPESVZMFGMSOLR-HTQZYQBOSA-N	186.255	0.019	0	40	ACAB	
CC(=O)[C@H]1CCNC(=O)C1	82103085	UTCHFKZCDUFRSE-LURJTMIESA-N	141.170	0.102	0	40	ACAB	
C[C@H](N)c1cn(C)cn1	82411445	ICKXLSHRBIKQFM-YFKPBYRVSA-N	125.175	0.440	0	40	ACAB	
CN1CCC[C@H]1CCCN	82596864	ZHTQUSNNDJYUIX-MRVPVSSYSA-N	142.246	0.820	0	40	ACAB	
C[C@@H]1CO[C@@H](C(F)(F)F)CN1	82681411	LUMNOIAAEIAHKT-RFZPGFLSSA-N	169.146	0.926	0	40	ACAB	in-vitro
C[C@H](CCCO)NCc1cnn(C)c1	87358163	IUAXOQXGYSCIFW-SECBINFHSA-N	197.282	0.671	0	40	ACAB	
CC(=O)NCCc1ccoc1	90607364	JPKHQPDCUDTKNM-UHFFFAOYSA-N	153.181	0.958	0	40	ACAB	
CO[C@H]1CNC[C@H](CCC(=O)O)C1	95347931	ALLFEUSEIXVTKM-HTQZYQBOSA-N	187.239	0.476	0	40	ACAB	
CN1C(=O)CO[C@@H]2CCCC[C@H]21	95704798	HZIZQFKOPQTSSA-HTQZYQBOSA-N	169.224	0.786	0	40	ACAB	
CC1=NNC(=O)[C@@]1(C)Cl	96300079	WUNZPENTCVRFHU-YFKPBYRVSA-N	146.577	0.490	0	40	ACAB	in-vitro
Oc1cnc2c(Cl)ncnc2n1	96511278	QDIPDHVJCSMOEI-UHFFFAOYSA-N	182.570	0.779	0	40	ACAB	
O=C(O)[C@H](CO)C1CCCC1	96526835	QAWPJNAUKXXIHQ-SSDOTTSWSA-N	158.197	0.870	0	40	ACAB	
Nc1nc(N)c(C(=O)O)cc1Cl	98213471	PLQMKIQPPSHFPD-UHFFFAOYSA-N	187.586	0.598	0	40	ACAB	
C1CN(C2C[C@@H]3CC[C@@H](C2)N3)CCO1	100060040	LAAJIVHASMMLDY-UWVGGRQHSA-N	196.294	0.602	0	40	ACAB	
CCOC(=O)[C@H]1[C@H]2OCC[C@@H]21	100635667	WPWZXGZTADPNQW-QYNIQEEDSA-N	156.181	0.584	0	40	ACAB	in-vitro
OCc1cnc(F)c(F)c1F	104393651	CBGIFBRHZRCHSQ-UHFFFAOYSA-N	163.098	0.991	0	40	ACAB	
O=C(O)c1ncc2c(n1)CCOC2	107459544	KZYZOLXPAURCEF-UHFFFAOYSA-N	180.163	0.248	0	40	ACAB	
CCN[C@H]1CCC[C@@H]1N	164894472	DNUCHOPBDSEFEO-BQBZGAKWSA-N	128.219	0.476	0	40	ACAB	
CC[C@@H](CO)C1CNC1	213675438	AGUDMEDGFAROHM-LURJTMIESA-N	129.203	0.224	0	40	ACAB	
Nc1c(O)cc[n+]2ccccc12	231426748	MRPJDUAUPHDSDN-UHFFFAOYSA-O	161.184	0.713	0	40	ACAB	
O[C@@H]1CNCC12CCCC2	238670002	MQIWJWFLJMNXSH-SSDOTTSWSA-N	141.214	0.511	0	40	ACAB	
CC(C)CC(F)(C(=O)O)C(=O)O	585142201	JUDHNJYDNHQEEK-UHFFFAOYSA-N	178.159	0.910	0	40	ACAB	
NN[C@H]1CCC(F)(F)C1	710681130	CSTFGSZSLDAZGF-BYPYZUCNSA-N	136.145	0.638	0	40	ACAB	
Cn1cncc1-c1cc(N)on1	1535728241	CAPKMIDNDCZVEE-UHFFFAOYSA-N	164.168	0.657	0	40	ACAB	
O=C1O[C@H](C(=O)O)c2ccccc21	336768	FRHBUJIXNLOLOF-ZETCQYMHSA-N	178.143	0.983	0	40	ACAB	
CC1(C)OC(=O)C(C)(C)C(=O)O1	1642212	YIAOLYVBBMEBIJ-UHFFFAOYSA-N	172.180	0.849	0	40	ACAB	
O=C1SC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]12	2558189	CKSGDNACNWITHQ-FBXFSONDSA-N	184.216	0.580	0	40	ACAB	
CCc1nc(-c2nonc2N)no1	4343292	WIMNRROXOXSUKL-UHFFFAOYSA-N	181.155	0.264	0	40	ACAB	
O=C(O)[C@H](O)c1ccccn1	4707629	OWRDCCHAWIMXAB-ZCFIWIBFSA-N	153.137	0.200	0	40	ACAB	in-vitro
Cc1nc(C(C)(C)O)n[nH]1	5955310	NDSNMUVZDZUQLL-UHFFFAOYSA-N	141.174	0.341	0	40	ACAB	in-vitro
Nc1ccc2nc(N)nc(N)c2c1	12343994	LJBWEZVYRBKOCI-UHFFFAOYSA-N	175.195	0.376	0	40	ACAB	in-vivo
O=C1CC[C@H]2CNC[C@@H]2C1	18505536	SIJLFJVYRRRWLS-BQBZGAKWSA-N	139.198	0.575	0	40	ACAB	
C[C@H](N)Cc1ccc(O)cc1O	19266592	ZMGCGQOEKJYTNS-LURJTMIESA-N	167.208	0.988	0	40	ACAB	
CC(C)NCC(C)(C)N	19366921	BVVNMQQFLWWRFT-UHFFFAOYSA-N	130.235	0.722	0	40	ACAB	in-vitro
Cc1sc(=O)n(CC(=O)O)c1C	21950106	VFVAZHGVEQMWAY-UHFFFAOYSA-N	187.220	0.611	0	40	ACAB	in-vitro
O[C@]1(C2CC2)CCCNC1	23789551	ZZJORLBUBHWXOH-MRVPVSSYSA-N	141.214	0.511	0	40	ACAB	
Nc1cc(-n2cnnc2)ccc1O	30714667	IHPJMFMODYHFIS-UHFFFAOYSA-N	176.179	0.555	0	40	ACAB	
CCOc1cc(C(=O)OC)on1	31776768	XFRFBNBOBMPVGL-UHFFFAOYSA-N	171.152	0.860	0	40	ACAB	
Cc1nc(N(C)C)c(Cl)c(=O)[nH]1	32911353	VNTUIOFVQNTWQJ-UHFFFAOYSA-N	187.630	0.798	0	40	ACAB	
OC[C@H]1CC[C@@H](O)C1	34206597	ZBAXTIFHKIGLEJ-NTSWFWBYSA-N	116.160	0.140	0	40	ACAB	in-vitro
CCOC(=O)c1ccc(S)nn1	38478066	BXCGDXQXUULUOA-UHFFFAOYSA-N	184.220	0.942	0	40	ACAB	
COC[C@@H]1CCCN1C(N)=O	39065210	INLFOCMWWIATJJ-LURJTMIESA-N	158.201	0.176	0	40	ACAB	
COC(=O)[C@H](C)CC(C)=O	39069350	IOKHSZMZBQKDGK-RXMQYKEDSA-N	144.170	0.775	0	40	ACAB	in-vitro
OC1CCN(C[C@@H]2CCCNC2)CC1	42783256	BSDXKFYLUOHPTC-SNVBAGLBSA-N	198.310	0.443	0	40	ACAB	
CN[C@@H]1CCC[C@H]1OC	44043919	WMMFKATWGACKTE-RNFRBKRXSA-N	129.203	0.773	0	40	ACAB	
C1CN([C@@H]2CCN(C3CC3)C2)CCN1	44678639	AYIXDYPZKGHWCD-LLVKDONJSA-N	195.310	0.128	0	40	ACAB	
COCc1cccnc1N	52734230	ZDVQHBAAIVTLKL-UHFFFAOYSA-N	138.170	0.810	0	40	ACAB	
Nc1ccnn1[C@@H]1CCOC1	70969752	BNUMHWPXAWWQCB-ZCFIWIBFSA-N	153.185	0.427	0	40	ACAB	
CCN(CCO)[C@H]1CCCN(C)C1	79405948	QQKSWQCZRSZDFT-JTQLQIEISA-N	186.299	0.395	0	40	ACAB	
CC[C@@](C)(CN)[C@H](C)O	83255105	OCZIIUMNAYYWKI-BQBZGAKWSA-N	131.219	0.742	0	40	ACAB	in-vitro
C1CO[C@H](c2nnn[nH]2)C1	83710214	ZNBBOXSLVTZCDT-BYPYZUCNSA-N	140.146	0.051	0	40	ACAB	
Cc1ccc2c(c1)[C@H](O)[C@H](N)CN2C	84769128	WZBHDROUCHBDAS-KOLCDFICSA-N	192.262	0.806	0	40	ACAB	
CC(C)CN1C[C@H]2CNCCN2C1=O	85807331	CBTKXNMMDXHZRI-SECBINFHSA-N	197.282	0.352	0	40	ACAB	
Cc1cc(C(=O)O)nn1CCF	95093819	UXCVEZHDXCMIEU-UHFFFAOYSA-N	172.159	0.859	0	40	ACAB	
CCOC(=O)[C@]1(C)CNC(=O)C1	95882080	NJRIEKJYVVFYSS-QMMMGPOBSA-N	171.196	0.076	0	40	ACAB	in-vitro
C[C@H]1C[C@@H](S(C)(=O)=O)C[C@@H]1CN	96532655	NYQGIXRNKGEZOA-XLPZGREQSA-N	191.296	0.404	0	40	ACAB	
NC1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12	104136984	QOQFECWMKWRXOQ-ZTVVOAFPSA-N	121.183	0.766	0	40	ACAB	
CCn1ccc(O)cc1=O	201290372	JXMREYFPXGFCLI-UHFFFAOYSA-N	139.154	0.574	0	40	ACAB	
CC[C@@H](O)c1ccc2c(N)ncnn12	201888557	MFOYCSUPAPQWLR-MRVPVSSYSA-N	192.222	0.755	0	40	ACAB	
C[C@H]1NCCC[C@@H]1C(=O)NC1CC1	217531297	LPABOCORWYQVNX-APPZFPTMSA-N	182.267	0.653	0	40	ACAB	
C[C@@H](O)[C@H]1[C@@H](C)N[C@@H](C(=O)O)[C@@H]1C	225467695	OUGUROIBXKNTGI-FMDGEEDCSA-N	187.239	0.064	0	40	ACAB	
NCC[C@H]1C[C@H]2CCC[C@@H]2N1	225751813	MLVCHJBYNYVFCR-VGMNWLOBSA-N	154.257	0.866	0	40	ACAB	
COc1ccc2ncnn2c1	238384228	VWRYFYNYPOWIFU-UHFFFAOYSA-N	149.153	0.738	0	40	ACAB	
Nc1nc(O)c2c(n1)N[C@@H](C1CC1)C2	256053307	QXMBJAVVEAPQSE-ZCFIWIBFSA-N	192.222	0.511	0	40	ACAB	
COC(=O)[C@H]1C[C@H](CN)C1	258528377	NEPQUZNQTHTYJM-IZLXSQMJSA-N	143.186	0.144	0	40	ACAB	
OCc1cn2ccc(F)cc2n1	258541256	OKBJBGJMDCVSMP-UHFFFAOYSA-N	166.155	0.966	0	40	ACAB	
CC(=O)O[C@H]1C[C@H](O)C1	306182262	UINPVMICQVJBPR-IZLXSQMJSA-N	130.143	0.073	0	40	ACAB	
Cc1nccn1[C@@H]1COC[C@H]1O	307065547	RWRPTVDSEVXCAX-HTQZYQBOSA-N	168.196	0.124	0	40	ACAB	
COc1cc(CO)c(CO)cc1OC	398931	FADGZQFGPHEKLU-UHFFFAOYSA-N	198.218	0.688	0	40	ACAB	
Clc1nnnc2nc[nH]c12	1409349	DLGUQJMHVBPJQD-UHFFFAOYSA-N	155.548	0.401	0	40	ACAB	
CCCCCC(=O)NCC(=O)OC	1584525	ALDGTFMBPHWBRK-UHFFFAOYSA-N	187.239	0.856	0	40	ACAB	
COC(=O)CCS/C=C/C(=O)O	1623408	NCYLXQXNNISTFT-DUXPYHPUSA-N	190.220	0.881	0	40	ACAB	
NCCOC[C@H]1CCCO1	4384359	VGFPQGITBRBQAN-SSDOTTSWSA-N	145.202	0.141	0	40	ACAB	biogenic,in-vitro
O=C(NCCO)c1cccc(F)c1	5428317	HXBJFGKEUHGRLN-UHFFFAOYSA-N	183.182	0.548	0	40	ACAB	
O=C(Nc1nc[nH]n1)c1cccnc1	6863423	YHKDWERFTBCWAW-UHFFFAOYSA-N	189.178	0.452	0	40	ACAB	
CCc1c(C)nn2cnnc2c1O	8854713	MLYPFJQEOBQAGU-UHFFFAOYSA-N	178.195	0.701	0	40	ACAB	
O=C1OCC/C1=C1/CCCO1	12495516	MWJVQZAHRZBCMH-VOTSOKGWSA-N	154.165	0.998	0	40	ACAB	
CC(C)(C)CON	14986315	GNIJPJIHKJIFHD-UHFFFAOYSA-N	103.165	0.923	0	40	ACAB	in-vitro
Cc1cnc2n1CC[C@@H]2O	18727501	UJQJHDXGDROYJZ-LURJTMIESA-N	138.170	0.629	0	40	ACAB	
O=C(O)CCOC[C@@H]1CCCO1	19504678	DTSDORJAPMCDSD-ZETCQYMHSA-N	174.196	0.657	0	40	ACAB	in-vitro
c1nnc(C2CCNCC2)o1	19676457	YDKMMXBPUCTFTD-UHFFFAOYSA-N	153.185	0.537	0	40	ACAB	
N[C@@H]1CCCN(CC(F)(F)F)C1	19802965	LFNPPORHPVBDHE-ZCFIWIBFSA-N	182.189	0.972	0	40	ACAB	
O=C(O)[C@@H](OCCO)c1ccccc1	19870484	ALEKWBAKIIJRHZ-VIFPVBQESA-N	196.202	0.821	0	40	ACAB	
CCc1ccc(C(=O)NCCO)cc1	19897680	ZVVIJTCITMJUKE-UHFFFAOYSA-N	193.246	0.971	0	40	ACAB	
CN1CCN(C(=O)C2CCCC2)CC1	23379349	DNMXYVUTMIMIMJ-UHFFFAOYSA-N	196.294	0.951	0	40	ACAB	
COc1cccc(C[C@H](O)C(=O)O)c1	32009329	NYKBGDTVNFDPRC-VIFPVBQESA-N	196.202	0.683	0	40	ACAB	
COC(=O)[C@H]1C[C@H](C)CCN1	34574638	UVTHKRCWRWDFDF-RNFRBKRXSA-N	157.213	0.548	0	40	ACAB	
CNCCN(C)CC(F)F	37756108	TWMRINHTRCWCQK-UHFFFAOYSA-N	152.188	0.403	0	40	ACAB	in-vitro
O=c1nc(NF)cc[nH]1	38482040	OFWYDAWNZVVNRO-UHFFFAOYSA-N	129.094	0.066	0	40	ACAB	
NC(=O)[C@@H]1[C@H]2CC[C@@H]1C(=O)C2	39064898	WIDBCEHXNVPFNW-HBPOCXIASA-N	153.181	0.087	0	40	ACAB	
COC[C@H]1OC1(C)C	39274407	FQEIFONQKLVETL-RXMQYKEDSA-N	116.160	0.810	0	40	ACAB	
O=C1NC(=O)/C(=C\Br)N1	40448093	YOZSOYVCZSKSNP-OWOJBTEDSA-N	190.984	0.062	0	40	ACAB	
CCOCCOCCNC	43498448	KVZLMRWXADMEKP-UHFFFAOYSA-N	147.218	0.259	0	40	ACAB	in-vitro
COC(=O)c1c(O)ccnc1OC	44713439	ULLSDTCWMVMWGT-UHFFFAOYSA-N	183.163	0.582	0	40	ACAB	
O=C(O)C1(C(=O)NC2CC2)CC1	47843961	YHWXSEYUKVMGHZ-UHFFFAOYSA-N	169.180	0.130	0	40	ACAB	in-vitro
C=CC(=O)N[C@H]1CCCC[C@@H]1O	52001913	SWQANPYTVJVWHT-YUMQZZPRSA-N	169.224	0.592	0	40	ACAB	
CC(C)c1nncn1C	57217744	NEEHZOMPACKFRR-UHFFFAOYSA-N	125.175	0.939	0	40	ACAB	in-vitro
O=C(O)[C@H]1CN[C@H](C(F)(F)F)C1	57218798	BMFNEKKRPLEBFA-DMTCNVIQSA-N	183.129	0.611	0	40	ACAB	
Cc1cc(=O)cc(F)[nH]1	71254522	LADSKNVNWBCACR-UHFFFAOYSA-N	127.118	0.822	0	40	ACAB	
CC(C)C(=O)N1CC[C@H](N)[C@H](C)C1	74942757	MZAAZXXQYZXWGG-BDAKNGLRSA-N	184.283	0.838	0	40	ACAB	in-vitro
Cn1cccc1[C@@H]1COCCN1	82852069	VQDSLKBTXFPOMG-QMMMGPOBSA-N	166.224	0.686	0	40	ACAB	in-vitro
CN(C)C(=O)c1cnn2c1OCCC2	85555285	ULBUASDTRNVFPH-UHFFFAOYSA-N	195.222	0.367	0	40	ACAB	
C1CC1N1C[C@@H]2C[C@H]1CN2	95628606	GCEGIYRHAFVCGW-XPUUQOCRSA-N	138.214	0.195	0	40	ACAB	
CC(C)C(=O)N1C[C@@H]2CON[C@H]2C1	96082170	YZVQCFVQQRULIG-SFYZADRCSA-N	184.239	0.004	0	40	ACAB	
COC1C[C@H]2COC[C@@H](C1)N2	96252494	IMHDLLOBIMXEJZ-DHBOJHSNSA-N	157.213	0.152	0	40	ACAB	
CN1[C@@H]2CC(N)C[C@@H]1C2	100054784	WUNMGKHSUOYFIO-RNFRBKRXSA-N	126.203	0.180	0	40	ACAB	
CC(=O)O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1O	101276054	MSCBGXHSESXOII-JBDRJPRFSA-N	170.208	0.709	0	40	ACAB	
NNc1cnc2c(c1)CCCN2	104570163	FOVWJRLQAFXLDD-UHFFFAOYSA-N	164.212	0.725	0	40	ACAB	
CC[C@H]1CCNCCO1	104703178	URFOOSOJMPEOTG-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	
COC[C@@H]1CNCc2ccnn2C1	105475565	BTKZRGIGMQPSQD-MRVPVSSYSA-N	181.239	0.249	0	40	ACAB	
COC(=O)C[C@@H]1CN2CCC1CC2	107977684	BKODRUGPWSHWSW-SECBINFHSA-N	183.251	0.891	0	40	ACAB	
O=C1CC2CCC1C(=O)C2	114500293	VXBMHPUAHFEJAV-UHFFFAOYSA-N	138.166	0.945	0	40	ACAB	in-vitro
O=C1NC=C[C@H]2N=NC=C12	206232482	KWRUZWUFMKPWJK-RXMQYKEDSA-N	135.126	0.348	0	40	ACAB	
CNC(=S)Nc1cc(OC)ncn1	225181101	JWPZHJITVZBQST-UHFFFAOYSA-N	198.251	0.401	0	40	ACAB	
C[C@@H]1C[C@H](S(C)(=O)=O)C[C@H]1CN	252515839	NYQGIXRNKGEZOA-CSMHCCOUSA-N	191.296	0.404	0	40	ACAB	
CCC(O)(CC)n1cc(C(=O)O)nn1	256054961	YMZAKNOWJLPLDU-UHFFFAOYSA-N	199.210	0.441	0	40	ACAB	
Cn1ncc2c1C[C@H](N)CCC2	575425246	RXVKRAJEDYRBHE-MRVPVSSYSA-N	165.240	0.626	0	40	ACAB	
N[C]1C=C[C@H](CO)C1	1560407538	PTZVBAIRVYWLTP-YFKPBYRVSA-N	112.152	0.045	0	40	ACAB	
CCOc1cc(F)c[n+]([O-])c1	332009	CDYYDUXOWVHKAB-UHFFFAOYSA-N	157.144	0.858	0	40	ACAB	
CC(=O)[C@H]1CC[C@](C)(O)CC1=O	1701763	BKTGPEHJESRHLA-APPZFPTMSA-N	170.208	0.696	0	40	ACAB	
CC(=O)C1CCN(CC(=O)O)CC1	2527216	NPIMHNCSGPDOGU-UHFFFAOYSA-N	185.223	0.372	0	40	ACAB	in-vitro
CCCCNC(=O)c1nn(C)cc1N	2537283	MVGPHEVFBIXQMA-UHFFFAOYSA-N	196.254	0.532	0	40	ACAB	
Nc1nc[nH]c1C(=O)N1CCCCC1	4876944	LGNPFKQORXEBFG-UHFFFAOYSA-N	194.238	0.618	0	40	ACAB	
COc1ccc(NC(=O)CCN)cc1	8732972	FEZGQPNGBGISAY-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	
O=C(O)CC(=O)Nc1ccc(O)cc1	16428214	SYBRAUSIRPTVNR-UHFFFAOYSA-N	195.174	0.805	0	40	ACAB	
CC(C)CCS(=O)(=O)CC(=O)O	19436605	HKPJTUNPCMWAIH-UHFFFAOYSA-N	194.252	0.532	0	40	ACAB	in-vitro
COC(=O)CNCC1CC1	20037678	OWQKAHNQKOJDFU-UHFFFAOYSA-N	143.186	0.159	0	40	ACAB	in-vitro
CN(CC(=O)O)C(=O)c1ccsc1	21954514	IYZZZYVAXLKCNY-UHFFFAOYSA-N	199.231	0.905	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H](N)CN1C1CC1	23844644	BXEZDTWKLTUSIV-RNFRBKRXSA-N	140.230	0.570	0	40	ACAB	in-vitro
O=C1OC[C@@H]2CCC[C@H]12	34598885	WAWXKXJCQYNDFY-WDSKDSINSA-N	126.155	0.960	0	40	ACAB	
CN[C@H]1CCN(C2CCN(C)CC2)C1	37267478	YQIZJCYKHRHHDQ-JTQLQIEISA-N	197.326	0.374	0	40	ACAB	in-vitro
Cc1cc(C(N)=O)cc(C)n1	39051851	NLNDQHXIAGZYOC-UHFFFAOYSA-N	150.181	0.797	0	40	ACAB	
CC(=O)Cc1cncnc1	39052252	PZVZIRMBIYZYDC-UHFFFAOYSA-N	136.154	0.608	0	40	ACAB	
COC(=O)N1CCC[C@H](N)C1	39088090	QSPHDAVASCLQCU-LURJTMIESA-N	158.201	0.176	0	40	ACAB	in-vitro
CNCC[C@@H]1CCN(C)C1	39320992	WNPXNJIKEOHDDW-MRVPVSSYSA-N	142.246	0.548	0	40	ACAB	
OC[C@@H]1CCN(CC(F)(F)F)C1	51887056	ZOJWOCDSSGNHES-ZCFIWIBFSA-N	183.173	0.863	0	40	ACAB	
Cc1cc(C=O)nc(N(C)C)n1	54830635	BVCRSFJJXIDZGH-UHFFFAOYSA-N	165.196	0.664	0	40	ACAB	in-vitro
C[C@@H]1CC[C@@H]1O	59457223	HVPLFSASJVVSHR-UHNVWZDZSA-N	86.134	0.777	0	40	ACAB	in-vitro
Cc1ccc(C(=O)N2CC(O)C2)s1	62808632	HHCJJWBEYWWEJS-UHFFFAOYSA-N	197.259	0.873	0	40	ACAB	
Cn1cc(NC(=O)C2CC2)cn1	70226291	BIFOSIUCQULTPJ-UHFFFAOYSA-N	165.196	0.769	0	40	ACAB	
O=C1CCCc2[nH]c(=O)cc(O)c21	71289173	ZDHKAUVUFUSVRR-UHFFFAOYSA-N	179.175	0.600	0	40	ACAB	
C[C@@H](CCN)CC(=O)O	78809019	KQLVEQAREGFUPP-YFKPBYRVSA-N	131.175	0.446	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)C1(N)CC1	83138131	YCRMBQTWQAYARV-UHFFFAOYSA-N	157.213	0.819	0	40	ACAB	
CCN(CC)C(=O)c1c(N)cnn1C	83745005	ZBARGIASQATHQB-UHFFFAOYSA-N	196.254	0.484	0	40	ACAB	
CC(C)(CN)CS(C)(=O)=O	84303684	ZZWHUDSMSYSNDL-UHFFFAOYSA-N	165.258	0.016	0	40	ACAB	
O=C1C[C@H]([C@@H]2CCCNC2)CN1	95883451	NYZXJNMZZDKONC-SFYZADRCSA-N	168.240	0.122	0	40	ACAB	in-vitro
CCC1(CC)CNCC[S@@]1=O	95883477	PBFHCDHJDQMZAZ-LLVKDONJSA-N	175.297	0.897	0	40	ACAB	in-vitro
CCC[C@H](N)CN1CCC[C@@H]1CO	96523465	IQUUVHNPUODLLD-VHSXEESVSA-N	186.299	0.571	0	40	ACAB	
CCOC(=O)c1cnc(CO)nc1C	219778470	URRGTXAEXSTNPV-UHFFFAOYSA-N	196.206	0.454	0	40	ACAB	
CC[C@]1(C)C[C@@]1(C(N)=O)C(=O)O	256054751	XPLDVQWJZLRJCR-HTQZYQBOSA-N	171.196	0.363	0	40	ACAB	
O=C1C[C@H]2CCC[C@H]1N2	306436585	LPORABOYZPMSQP-PHDIDXHHSA-N	125.171	0.470	0	40	ACAB	
Cc1c(-c2csc(N)n2)no[n+]1[O-]	1056706	HDPZYDDMVHEFTD-UHFFFAOYSA-N	198.207	0.322	0	40	ACAB	
CCCCNc1cc(=O)[nH]c(=O)n1C	2023522	KWGCVSPNCLKUOP-UHFFFAOYSA-N	197.238	0.286	0	40	ACAB	
c1cc(-c2ncncn2)ccn1	2529751	OAOYLHDSLIUMRV-UHFFFAOYSA-N	158.164	0.934	0	40	ACAB	
COC(=O)[C@H]1CNC[C@H]1C	4202768	KXYSKSUNLWRSFW-RITPCOANSA-N	143.186	0.015	0	40	ACAB	
NOCc1nnsc1Cl	4397833	NBPJAYNNXNWURB-UHFFFAOYSA-N	165.605	0.582	0	40	ACAB	
C[C@H]1[C@@H](O)CN1C(C)(C)C	5105209	XIKNVZCYMOPOSS-BQBZGAKWSA-N	143.230	0.850	0	40	ACAB	
C[C@H](N)C(=O)NCc1ccco1	11957395	FGGLWQZUOHSTSL-LURJTMIESA-N	168.196	0.243	0	40	ACAB	in-vitro
CC(=O)N1CC[C@H](NCC(C)C)C1	12359775	JSFIPTGFMYPBMD-JTQLQIEISA-N	184.283	0.853	0	40	ACAB	
NC(=O)COc1cccc(F)c1	12971352	AEODCNSOCKJHJC-UHFFFAOYSA-N	169.155	0.690	0	40	ACAB	
CC1=Nc2cc(N)nn2C(=O)C1	16939752	LJLVVSKRGQBAIN-UHFFFAOYSA-N	164.168	0.602	0	40	ACAB	
NCc1cccnc1-n1cccn1	20283327	PTKBQHDWXQSACL-UHFFFAOYSA-N	174.207	0.726	0	40	ACAB	in-vitro
C[C@@H](NC(=O)c1ccccn1)C(=O)O	21951227	PDGMKIQFTNALCB-ZCFIWIBFSA-N	194.190	0.285	0	40	ACAB	
CCNC1(CO)CCCC1	38120162	FIMCKIHDTUOLJU-UHFFFAOYSA-N	143.230	0.901	0	40	ACAB	in-vitro
Nc1ccn(C[C@H]2CCOC2)n1	41045989	UNSDDPKYYYBZPH-SSDOTTSWSA-N	167.212	0.502	0	40	ACAB	in-vitro
OC1CCN(C[C@H]2CCCNC2)CC1	42783255	BSDXKFYLUOHPTC-JTQLQIEISA-N	198.310	0.443	0	40	ACAB	
NC(=O)/C=C\c1ccccc1N	44279302	BBKOTRDCONUNLC-WAYWQWQTSA-N	162.192	0.767	0	40	ACAB	
C1C[C@H]([C@H]2CCOC2)CN1	51691573	UCAOFWPBPHGGOR-YUMQZZPRSA-N	141.214	0.632	0	40	ACAB	in-vitro
Cc1nc([C@@H](C)N)cc(=O)[nH]1	58054497	DGXXGMJJJHEIFA-SCSAIBSYSA-N	153.185	0.098	0	40	ACAB	
C[C@H]1CN(C(=O)C2CC2)CCN1	62566427	RTPKFZMQRBPBJU-ZETCQYMHSA-N	168.240	0.217	0	40	ACAB	
Cn1cc([C@@H]2CCCNC2)cn1	70204352	CTNNCYGEVJOKGG-MRVPVSSYSA-N	165.240	0.887	0	40	ACAB	in-vitro
CC(=O)Nc1ccc(N)nc1C	71742354	CJENNKPFBAWIQY-UHFFFAOYSA-N	165.196	0.931	0	40	ACAB	
CC[C@H]1CNCCN1C[C@@H](C)O	71790925	VTDXGKKJBHENSM-BDAKNGLRSA-N	172.272	0.051	0	40	ACAB	in-vitro
OCc1ccnn1CC(F)F	72209443	ZKKQHEKWFHBESP-UHFFFAOYSA-N	162.139	0.641	0	40	ACAB	
COC(=O)Cn1c(C)ccc1C=O	78405490	OIXCJDCWJNNVSV-UHFFFAOYSA-N	181.191	0.782	0	40	ACAB	
N[C@@H]1CCO[C@]2(CCSC2)C1	82163904	ICDSYTUJXHDOSO-HTQZYQBOSA-N	173.281	1.000	0	40	ACAB	in-vitro
Cc1nnc([C@@]2(C)CCCN2)o1	82852895	ANFSZINVOPQWPS-MRVPVSSYSA-N	167.212	0.977	0	40	ACAB	
C[C@@]1(c2cccnc2)CNC(=O)C1	85133593	CUXMYWUQQWOOKD-JTQLQIEISA-N	176.219	0.859	0	40	ACAB	in-vitro
C[C@H]1CNC[C@H](C)S1=O	85304151	OLIXMODZQVKARI-WDSKDSINSA-N	147.243	0.115	0	40	ACAB	in-vitro
CN1CCN[C@H]2CCCC[C@H]21	90505105	YKNDCKWOYKGTBO-DTWKUNHWSA-N	154.257	0.833	0	40	ACAB	
CCN[C@H]1CC[C@H](N)CC1	100809306	YOJMZMYEUSHGMD-OCAPTIKFSA-N	142.246	0.866	0	40	ACAB	
O=C(O)[C@H]1CCCc2cnnn21	107121076	YGWPGIGMZPWACN-ZCFIWIBFSA-N	167.168	0.240	0	40	ACAB	
CCCN1C[C@@H](O)C[C@H]1C	147780196	LFQJYJFQQOIMBU-SFYZADRCSA-N	143.230	0.852	0	40	ACAB	
O=C(O)[C@@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@@H]31	169487626	YUOZAHBGIJALKD-MDMQIMBFSA-N	152.149	0.152	0	40	ACAB	
CS[C@H]1N=NC(N)=N1	198066722	BJNBIGMXKQQXKH-GSVOUGTGSA-N	130.176	0.414	0	40	ACAB	
CC[C@H]1CNCC[C@H]1C(N)=O	215384355	HRVJWEFLJHLRCQ-NKWVEPMBSA-N	156.229	0.107	0	40	ACAB	
CN(C)C1CC(CN)C1	238322266	SKFBUDMRUFCRQW-UHFFFAOYSA-N	128.219	0.285	0	40	ACAB	
O=C(O)c1cnc2c(O)cccn12	257821389	FYPNSURMXPUKKJ-UHFFFAOYSA-N	178.147	0.738	0	40	ACAB	
Cc1nccc(N2CCC2)n1	307380002	ZJOSDMDSXWYAKE-UHFFFAOYSA-N	149.197	0.995	0	40	ACAB	
Cn1cnnc1CN1CC=CCC1	679321642	QHAVOAIQLWOFNM-UHFFFAOYSA-N	178.239	0.577	0	40	ACAB	
CCOC(=O)[C@H](CC)[C@H](C)O	1651879	TYSBSICHVQCQDL-NKWVEPMBSA-N	160.213	0.957	0	40	ACAB	
CO[C@H](C)CO[C@H](C)CO	2009600	CUDYYMUUJHLCGZ-RNFRBKRXSA-N	148.202	0.419	0	40	ACAB	in-vitro
C[C@H](NC(C)(C)C)C(=O)O	2516911	MRTPISKDZDHEQI-YFKPBYRVSA-N	145.202	0.848	0	40	ACAB	
COC[C@@H](C)C(=O)OC	2567309	LYLUAHKXJUQFDG-RXMQYKEDSA-N	132.159	0.442	0	40	ACAB	
O=C1Cc2cc3c(cc2N1)CC(=O)N3	3845565	ZOCPSXXNXGAUMR-UHFFFAOYSA-N	188.186	0.676	0	40	ACAB	
COc1ncc(F)cn1	6019385	PDKCCWWWQBMOCA-UHFFFAOYSA-N	128.106	0.624	0	40	ACAB	
Cc1nc2nc3c(c(O)n2n1)CCC3	8602321	SRJOWISKHZCADO-UHFFFAOYSA-N	190.206	0.627	0	40	ACAB	
COC(=O)c1cnc(OC)nc1C	8700147	TYMRDCPEPGUYNV-UHFFFAOYSA-N	182.179	0.580	0	40	ACAB	
CNC[C@@H](O)COc1ccc(C)cc1	8804408	YMVMLUBZLQSERX-SNVBAGLBSA-N	195.262	0.954	0	40	ACAB	
C[C@@H]1S/C(=C/C(N)=S)NC1=O	8857272	SRSILCYPKPPSLV-LGFKGPLISA-N	188.277	0.365	0	40	ACAB	
NC[C@H]1C[C@H]2CC[C@@H]1O2	20135928	HOGOLKHCHFSFKN-QYNIQEEDSA-N	127.187	0.513	0	40	ACAB	
O=C(O)c1nc(-c2cccnc2)no1	20269049	PZVJXKQJUBVWIH-UHFFFAOYSA-N	191.146	0.830	0	40	ACAB	
COc1nscc1N	20441457	ADRMKJIRDLWOBN-UHFFFAOYSA-N	130.172	0.734	0	40	ACAB	
CN(C)[C@H](CN)c1ccc(O)cc1	26443257	WSHCWAXSWLGCMW-SNVBAGLBSA-N	180.251	0.954	0	40	ACAB	
CN(C)C(=O)c1cscn1	34446494	VCLAUDJGVOIUPY-UHFFFAOYSA-N	156.210	0.845	0	40	ACAB	
C[C@H]1COCCN1c1ccc(N)nc1	35774384	IQUGNNDVJSMDAA-QMMMGPOBSA-N	193.250	0.889	0	40	ACAB	
CN[C@H](C(N)=O)c1ccccc1OC	37869919	GTGSSEBAEWJWBA-VIFPVBQESA-N	194.234	0.441	0	40	ACAB	
CC(C)C(=O)CN	39642507	UNYDWXGETNKFSJ-UHFFFAOYSA-N	101.149	0.170	0	40	ACAB	in-vitro
NC(=O)c1cccc2[nH]ncc12	44628865	UEBBCHPIFFPKKL-UHFFFAOYSA-N	161.164	0.662	0	40	ACAB	
CO[C@H]1CCC[C@H]1NCC(=O)O	50373451	SFSHWKIUVAGAGS-RQJHMYQMSA-N	173.212	0.228	0	40	ACAB	
OC[C@H]1CCN(CC2CC2)C1	51887264	UFPFRNWVKGIXEQ-VIFPVBQESA-N	155.241	0.711	0	40	ACAB	
NC[C@@H](O)CC1CCC1	76572582	RVKMPHNKAYFWOY-ZETCQYMHSA-N	129.203	0.496	0	40	ACAB	
CC(C)(C)OC[C@H](O)C(=O)O	80232165	LEMIPPITFFHKFG-YFKPBYRVSA-N	162.185	0.247	0	40	ACAB	
O=C(O)[C@@H]1CCc2ncncc2C1	82397944	HTKSVNDNSSNKPA-ZCFIWIBFSA-N	178.191	0.666	0	40	ACAB	in-vitro
c1c[nH]c([C@@H]2CCNC2)n1	82837016	MFPWCWPABOEDFM-ZCFIWIBFSA-N	137.186	0.487	0	40	ACAB	
CN[C@@H]1CCCOCC1	83424148	LOWKKBAYKLZQDI-SSDOTTSWSA-N	129.203	0.775	0	40	ACAB	
Nc1nc(C2CCOCC2)no1	83719854	XIGMUFNVTHALGM-UHFFFAOYSA-N	169.184	0.546	0	40	ACAB	
COC(=O)[C@@H]1CCCC[C@H]1CN	83825533	MMZFVMGKNMIQMM-JGVFFNPUSA-N	171.240	0.925	0	40	ACAB	
CC(C)Cc1cc(=O)[nH]c(N)n1	83825691	GNJTULCWIPFYFR-UHFFFAOYSA-N	167.212	0.551	0	40	ACAB	
CSc1ncc([C@H](C)N)nn1	104455157	BIIKXTFPKXCXJX-BYPYZUCNSA-N	170.241	0.613	0	40	ACAB	
CC[C@H]1OC(=O)C(=O)[C@@H]1C	136701803	AYNMTGJJIRLCCD-RFZPGFLSSA-N	142.154	0.527	0	40	ACAB	
N[C@H]1C[C@H]2C[C@@H]1C[C@@H]2C(=O)O	212958810	GTRUFTQABLIOLT-JWXFUTCRSA-N	155.197	0.444	0	40	ACAB	
CCOCCN1C[C@@H](O)C[C@H]1C	242463408	DAFHFLFCRGMSHN-BDAKNGLRSA-N	173.256	0.478	0	40	ACAB	
COC(=O)c1cn(C)nc1CN(C)C	408715512	BKBZVQDCLXNWBA-UHFFFAOYSA-N	197.238	0.268	0	40	ACAB	
c1nsnc1O[C@H]1CCNC1	618254139	GMZSRMOONFUISE-YFKPBYRVSA-N	171.225	0.279	0	40	ACAB	
O=C1NC(=O)[C@@H](C2CC(F)(F)C2)N1	1857778053	XXEYQTADTCUBIH-SCSAIBSYSA-N	190.149	0.240	0	40	ACAB	
O=C1C[C@H](O)[C@H](Cc2ccccc2)N1	1584318	AFEUCARVKFDANA-UWVGGRQHSA-N	191.230	0.479	0	40	ACAB	
O=C1NC(=O)[C@H](c2ccc(F)cc2)N1	1667939	JVJWBNDTVJFUDT-ZETCQYMHSA-N	194.165	0.706	0	40	ACAB	in-vitro
COC(=O)C=C(F)F	3880140	WBCCJQXKXZNHFB-UHFFFAOYSA-N	122.070	0.940	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](O)CN(C)C1	4343754	CBRMWULTQJIPNA-RQJHMYQMSA-N	129.203	0.319	0	40	ACAB	
N=C(N)c1ccc(CO)cc1	6535656	WHMKAFNJMLEDSN-UHFFFAOYSA-N	150.181	0.463	0	40	ACAB	in-vivo
O=C(O)c1noc2c1CCC2	11802313	DCFBJOQPEAXQKB-UHFFFAOYSA-N	153.137	0.862	0	40	ACAB	
OCCCN1CCSCC1	14982802	CRKREKTVCDSOSW-UHFFFAOYSA-N	161.270	0.418	0	40	ACAB	
C[C@@H](NN)[C@H]1COc2ccccc2O1	19170197	ZQUXELWRWSBIFN-GMSGAONNSA-N	194.234	0.678	0	40	ACAB	
C[C@](N)(C(=O)O)c1ccc(O)cc1	19518708	VCIPIPFJHGBKTL-SECBINFHSA-N	181.191	0.651	0	40	ACAB	biogenic,in-vitro
ClC1=NC=CN2CCN=C12	33378689	WVUPUWPBNFSIEQ-UHFFFAOYSA-N	155.588	0.823	0	40	ACAB	
C[C@H]1CN(C(=O)NC2CC2)C[C@@H](C)O1	36393491	ZYYKTRYCJQTMAN-OCAPTIKFSA-N	198.266	0.968	0	40	ACAB	
CCC[C@@](C)(N)C(=O)Nc1cn[nH]c1	37481448	VADAXZXLUPMGLX-SECBINFHSA-N	196.254	0.866	0	40	ACAB	
CCOC(=O)C1(N)CC=CC1	39057827	JCZTVTXVLRXIFL-UHFFFAOYSA-N	155.197	0.597	0	40	ACAB	
O=Cc1nc(CO)cs1	39061257	WGUXYVUEYMFATE-UHFFFAOYSA-N	143.167	0.448	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H]1CO	39087503	HVAGTCIDQYNDNN-RITPCOANSA-N	144.170	0.178	0	40	ACAB	
CC(C)(C)[C@@H]1CC(=O)N1	39647867	HNRJYXLAARIKIU-YFKPBYRVSA-N	127.187	0.921	0	40	ACAB	
NC(=O)Cc1ccnc(Cl)n1	40546588	HRAQCCAJQSNSNZ-UHFFFAOYSA-N	171.587	0.158	0	40	ACAB	
CCn1cc(CCCN)cn1	44281805	IMBKLFZGWYFDDF-UHFFFAOYSA-N	153.229	0.794	0	40	ACAB	
Cn1ccnc1N1CCC(N)CC1	50605010	NXRBGAITLVNBCF-UHFFFAOYSA-N	180.255	0.348	0	40	ACAB	
CN1CCC[C@H](N(C)CCO)C1	53246865	UODDPEKPHVJCRC-VIFPVBQESA-N	172.272	0.005	0	40	ACAB	
C[C@@](O)(CN)c1ccccc1F	55032583	CIMQZVBLCOCGBW-SECBINFHSA-N	169.199	0.992	0	40	ACAB	
c1csc(-c2nc[nH]n2)n1	61844368	WFEGFRJBAYCOHP-UHFFFAOYSA-N	152.182	0.928	0	40	ACAB	in-vitro
Cn1nnc(CN)c1C(F)(F)F	62299056	PCIXDRYTVFHGIA-UHFFFAOYSA-N	180.133	0.293	0	40	ACAB	
O[C@H]1CCO[C@H](C2CCOCC2)C1	69850765	JYBCACTYSAAUPM-UWVGGRQHSA-N	186.251	0.953	0	40	ACAB	
COCCn1nc(C)cc1N	71791875	XAPQMTXJIKIMDF-UHFFFAOYSA-N	155.201	0.420	0	40	ACAB	in-vitro
CNC(=O)C[C@H](C)[C@H]1CCCNC1	72208234	QNRNVQQUCCKWHO-IUCAKERBSA-N	184.283	0.758	0	40	ACAB	
CCC(=O)[C@H](N)C(C)C	72208884	QDKQUZGTROWGGW-SSDOTTSWSA-N	129.203	0.949	0	40	ACAB	
Brc1nccn2ncnc12	82384069	KCKXFKKYHUURSX-UHFFFAOYSA-N	199.011	0.887	0	40	ACAB	in-vitro
CC(C)(N)CCN1CCOCC1	82399907	YSFSMVQZMUTCSV-UHFFFAOYSA-N	172.272	0.446	0	40	ACAB	
Cc1nc(N)ccc1S(=O)(=O)O	85393071	BXPHCPUGMREUCU-UHFFFAOYSA-N	188.208	0.219	0	40	ACAB	
CCOC(=O)c1cc(C(=O)O)[nH]n1	95628370	SUQSZNZPCNIEFJ-UHFFFAOYSA-N	184.151	0.285	0	40	ACAB	
CNC[C@@H]1C[C@@H]1CN1CCOCC1	96509381	ZISGBLSYKULQTD-VHSXEESVSA-N	184.283	0.174	0	40	ACAB	
NC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2	100003761	ZTUUVDYQBLRAAC-QYNIQEEDSA-N	137.182	0.684	0	40	ACAB	
CC1=CC[C@H]2C(=O)NC(=O)[C@H]2C1	100244328	XMGHVGSVJSKEOA-RQJHMYQMSA-N	165.192	0.615	0	40	ACAB	
O=C1O[C@@H]2CC[C@@H]1C2	100494847	PXIPIYIAXWNZCU-RFZPGFLSSA-N	112.128	0.712	0	40	ACAB	
O=C(O)C12C3[C@@H]4C5CC([C@@H]41)[C@@H]2[C@@H]53	100937317	MOOVPWJLDNIYBR-FVNDIOSWSA-N	162.188	0.829	0	40	ACAB	
C[C@@H]1C[C@@H]2CC[C@]1(CO)CN2	104119048	KDJLYTHCEGBLIT-HRDYMLBCSA-N	155.241	0.757	0	40	ACAB	
O[C@@H]1CC1(F)F	114498848	BCNZWRRCPMSBMO-UWTATZPHSA-N	94.060	0.386	0	40	ACAB	
C1=C[C@@H]2NC[C@H]2C1	202769477	JVMATCACPSLCKZ-RITPCOANSA-N	95.145	0.534	0	40	ACAB	
CC[C@@H]1C[C@H](O)[C@@H](C)N1	217869745	WOZOZXZHTKYYGA-QYNIQEEDSA-N	129.203	0.508	0	40	ACAB	
Oc1cccc(-n2ccnc2)n1	225523354	AXZMUNUNLLUTCP-UHFFFAOYSA-N	161.164	0.973	0	40	ACAB	
CN1C[C@H](c2cccnc2)[C@@H](N)C1	225607060	JDLPZGOARPNJMP-ZJUUUORDSA-N	177.251	0.438	0	40	ACAB	
N[C@@H]1[C@H]2CC[C@H]1[C@H](C(=O)O)C2	238852670	GZXLJGILLBLYLW-VWDOSNQTSA-N	155.197	0.444	0	40	ACAB	
CCn1nc([C@@H](O)CCO)cc1C	242750705	ZWPURMVNMLRCBR-VIFPVBQESA-N	184.239	0.627	0	40	ACAB	
CCC1(CC)OC[C@@H]1N	953009659	CHERZVAWQLSVGE-LURJTMIESA-N	129.203	0.903	0	40	ACAB	
OC1(O)CC[C@@H]2CC[C@H]1C2	158068	XARWQKZGAISNQF-BQBZGAKWSA-N	142.198	0.877	0	40	ACAB	
Cc1cc(C)nc(CC(N)=O)n1	550282	DZPOPCFOIZDWEK-UHFFFAOYSA-N	165.196	0.121	0	40	ACAB	
C[C@H](Cc1ccco1)C(=O)NC(N)=O	1641384	QYQXJCIYEBTWQU-ZCFIWIBFSA-N	196.206	0.653	0	40	ACAB	
CO[C@H]1CCCN1C=O	2539405	DIMCOLKYJNAEQA-LURJTMIESA-N	129.159	0.211	0	40	ACAB	
Cc1cc(C)n([N+](=O)[O-])n1	3140999	LJNITOJVKGKBPS-UHFFFAOYSA-N	141.130	0.540	0	40	ACAB	
O=S(=O)(O)NCc1ccccc1	3164872	SVEKJHBWJWHXKV-UHFFFAOYSA-N	187.220	0.579	0	40	ACAB	
Cc1csc(=O)n1CCC(=O)O	4166595	DXKOQSONWZQQNV-UHFFFAOYSA-N	187.220	0.693	0	40	ACAB	in-vitro
O[C@@H]1CCC[C@H]2O[C@@H]12	5369669	NTUQPJNKERXQPA-PBXRRBTRSA-N	114.144	0.299	0	40	ACAB	
NCCCNC1=NCCS1	16138196	DESZXNVKMQWOJF-UHFFFAOYSA-N	159.258	0.028	0	40	ACAB	
O=c1[nH]cnc2c1nc1n2CCS1	17822567	HVYYKMWXZWPMPG-UHFFFAOYSA-N	194.219	0.225	0	40	ACAB	
O=C1CC[C@@H]2CNC[C@H]2C1	18505538	SIJLFJVYRRRWLS-RNFRBKRXSA-N	139.198	0.575	0	40	ACAB	
O=C(O)CCC(=O)C(F)(F)F	21981518	JUYJVMZMNMXMCE-UHFFFAOYSA-N	170.086	0.983	0	40	ACAB	in-vitro
C1CC([C@H]2CCO2)CCN1	23890970	SSSKIKZHGZLZMN-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	
Nc1cc2c([nH]c1=O)CCC2	26441344	HHFNMNJFEINGMN-UHFFFAOYSA-N	150.181	0.446	0	40	ACAB	
CC(=O)[C@@H](C)P(=O)(O)O	31768832	YIJMFMMPOQNGSW-SCSAIBSYSA-N	152.086	0.142	0	40	ACAB	
OCc1ccc(-n2ccnc2)nc1	34247755	NOXMQACPPMNESW-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	in-vitro
CNC(=O)CSc1ccccn1	34410211	YRKZAADQUPJDJT-UHFFFAOYSA-N	182.248	0.920	0	40	ACAB	
CON(C)C(=O)c1ccc[nH]1	34566898	ZECXYXVZGWLLDE-UHFFFAOYSA-N	154.169	0.648	0	40	ACAB	
C[C@@H]1CCCN(C(=O)CNC2CC2)C1	37395018	JWAHFKFNUBZZFG-SECBINFHSA-N	196.294	0.997	0	40	ACAB	
CCNc1cncnc1N	39052769	OKXCLDGBIBXGAK-UHFFFAOYSA-N	138.174	0.491	0	40	ACAB	
COc1nscc1C(N)=O	39219987	YTNBPVOMMSNEAL-UHFFFAOYSA-N	158.182	0.251	0	40	ACAB	
CS(=O)(=O)[C@@H]1CCCCC1=O	47843854	KILKRQFHFYYRNM-SSDOTTSWSA-N	176.237	0.543	0	40	ACAB	in-vitro
O=C(CC1CC1)N[C@@H]1CCCNC1	49728958	ITFOUUHNECAIMQ-SECBINFHSA-N	182.267	0.655	0	40	ACAB	
Nc1cnn(-c2ncccc2F)c1	54701153	XHUYIXCDPYGWDB-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	in-vitro
CC1(NC(=O)C(F)(F)F)CNC1	59051313	NAWFRNLBBNDEIW-UHFFFAOYSA-N	182.145	0.027	0	40	ACAB	
NCCc1ccnc(N)c1	69942468	GOTXDZNTMYPRFN-UHFFFAOYSA-N	137.186	0.165	0	40	ACAB	
COC(=O)/C=C\N(C)C	71625291	MVPDNJQLPITPIX-PLNGDYQASA-N	129.159	0.235	0	40	ACAB	
Cc1cc2ncnc(N)n2n1	72416814	DBNKSTABGCHVPK-UHFFFAOYSA-N	149.157	0.015	0	40	ACAB	
CC(C)N(CCN)C1CCN(C)CC1	79406283	TYNZZJRPDCNELJ-UHFFFAOYSA-N	199.342	0.750	0	40	ACAB	
CN(CCN)CC(=O)c1ccco1	79436030	YWTGYALABBALFN-UHFFFAOYSA-N	182.223	0.353	0	40	ACAB	
O=C(c1nnc[nH]1)C1CC1	83745615	QGIJRWRTXXNAEV-UHFFFAOYSA-N	137.142	0.397	0	40	ACAB	
CCc1nnc2cc(C(=O)O)ccn12	83967127	VSIMHMPGGUSZTC-UHFFFAOYSA-N	191.190	0.990	0	40	ACAB	
COc1ccc2c(c1)CCNC[C@H]2O	95092873	CJQZSNACIZWXEQ-LLVKDONJSA-N	193.246	0.874	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1c1nc[nH]n1	95532245	OQQKQXMMCZXFCS-PHDIDXHHSA-N	181.195	0.471	0	40	ACAB	
NCc1cnc(F)c(F)c1	95631134	GJCPAMCJDPRJCJ-UHFFFAOYSA-N	144.124	0.819	0	40	ACAB	
N[C@@H]1CCc2[nH]c(=O)ccc2C1	96260623	IGEZGNFMAXDJNB-SSDOTTSWSA-N	164.208	0.191	0	40	ACAB	
COC(=O)[C@@H]1NC[C@@H]2CCC[C@@H]21	102232943	WOWYWKFLNLXEHU-BIIVOSGPSA-N	169.224	0.548	0	40	ACAB	in-vitro
CO[C@@H]1CCCC(=O)N1	104582298	GHUQMJJLFXGPEJ-ZCFIWIBFSA-N	129.159	0.259	0	40	ACAB	in-vitro
COC(=O)[C@@H]1CNCC12CCCC2	129795032	BEYVSPBULLUVHL-QMMMGPOBSA-N	183.251	0.939	0	40	ACAB	
Cc1[nH]nc(CO)c1F	220288829	MZZLEWBEVSOOCN-UHFFFAOYSA-N	130.122	0.350	0	40	ACAB	
NCc1c[nH]c2ncnc(O)c12	238627339	HKYGPKHJNDVECS-UHFFFAOYSA-N	164.168	0.122	0	40	ACAB	
Cc1cnn(C)c1CNCCN(C)C	256053132	QDSMOZWUVZXWQD-UHFFFAOYSA-N	196.298	0.380	0	40	ACAB	
O[C@@H]1CC[C@H]1n1cccn1	585298987	YAGZXGUYMVHCIU-RNFRBKRXSA-N	138.170	0.579	0	40	ACAB	
O[C@@H]1CC(F)(F)[C@H]1F	616568017	XAJDIGRYVBZHHA-GBXIJSLDSA-N	126.077	0.724	0	40	ACAB	
OC[C@H]1CCOC2(COC2)C1	953119811	GALNADIRTKYTRN-ZETCQYMHSA-N	158.197	0.174	0	40	ACAB	
CC[C@@H](C)[C@@H](N)CC(=O)O	170370	JHEDYGILOIBOTL-RITPCOANSA-N	145.202	0.835	0	40	ACAB	in-vitro
CCOC(=O)C1=CC(C)(C)OC1=O	5551621	UPSCNRAMJCKATF-UHFFFAOYSA-N	184.191	0.811	0	40	ACAB	
C[C@@H](O)CCOCC[C@@H](C)O	6036443	AFSYRVDDZGJTIL-HTQZYQBOSA-N	162.229	0.545	0	40	ACAB	in-vivo
COC1(OC)C=NNc2nccn21	8655435	HVLHEFZWBDIWCB-UHFFFAOYSA-N	182.183	0.198	0	40	ACAB	
CC1=NCCN1C(=O)[C@@H](N)CC(C)C	11954327	NIYRYORRKAIJGI-VIFPVBQESA-N	197.282	0.620	0	40	ACAB	
Cn1cc(-c2ccn[nH]2)cn1	12357640	DATHPLFBPBOGBN-UHFFFAOYSA-N	148.169	0.810	0	40	ACAB	
CCNC(=O)[C@@H]1CCCNC1	19410796	GLKMZNSNCZDAGC-SSDOTTSWSA-N	156.229	0.122	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H](N)C(=O)NCCOC	19504353	SGHHEAADMPCZKO-JGVFFNPUSA-N	188.271	0.122	0	40	ACAB	
COCCN[C@@H](C)COC	20041917	BWIQDBIDABMYHF-ZETCQYMHSA-N	147.218	0.257	0	40	ACAB	in-vitro
CNS(=O)(=O)Cc1cc(C)on1	20257832	SDSNLNFNGILSAL-UHFFFAOYSA-N	190.224	0.032	0	40	ACAB	in-vitro
NC[C@@H](Cc1ccc(F)cc1)C(N)=O	20579985	AOVNHZKZKPEZEX-MRVPVSSYSA-N	196.225	0.428	0	40	ACAB	in-vitro
O=C1CCCc2ncncc21	20975401	JUXTWKYSGNVPGS-UHFFFAOYSA-N	148.165	0.996	0	40	ACAB	
COC(=O)[C@H](N)Cc1cccc(O)c1	22067419	VYYPEVTYONMYNH-SECBINFHSA-N	195.218	0.435	0	40	ACAB	in-vitro
c1csc(N2CCCNCC2)n1	22168542	YFODOQRAEQFQHL-UHFFFAOYSA-N	183.280	0.943	0	40	ACAB	in-vitro
Cn1cnc2cnccc21	25941558	WJEWGMQMZKWXFE-UHFFFAOYSA-N	133.154	0.968	0	40	ACAB	in-vitro
O=C(O)c1cncnc1Cl	26441087	ZJEFILYXLZSVJZ-UHFFFAOYSA-N	158.544	0.828	0	40	ACAB	
Cn1ccc2cc[nH]c2c1=O	32297507	ZLKWLYKVKAVOMD-UHFFFAOYSA-N	148.165	0.867	0	40	ACAB	in-vitro
CCOC(=O)c1ccnc(O)n1	39058677	NMPUSNGXXUGWPD-UHFFFAOYSA-N	168.152	0.359	0	40	ACAB	
CC[C@@H]1CC[C@@H](C(=O)O)NC1	39066693	VUXDCBPGTJLQFW-RQJHMYQMSA-N	157.213	0.849	0	40	ACAB	
NNCc1ccc(CO)cc1	39090953	NIDUHRRYGGOSIS-UHFFFAOYSA-N	152.197	0.142	0	40	ACAB	
COCc1cnc[nH]1	39132641	IKUAHKWSYIFRPJ-UHFFFAOYSA-N	112.132	0.556	0	40	ACAB	in-vitro
CN[C@@H]1CCC[C@@H]1OC	44043912	WMMFKATWGACKTE-RQJHMYQMSA-N	129.203	0.773	0	40	ACAB	
COC(=O)c1n[nH]c2c1COCC2	58827386	ZWJXUKXNOYFBSQ-UHFFFAOYSA-N	182.179	0.269	0	40	ACAB	
c1ccc(OC2CNC2)nc1	62810099	QQMCPYJKGBZIMO-UHFFFAOYSA-N	150.181	0.432	0	40	ACAB	
O=C1CC2(CCOCC2)N1	72481874	JMQYTSNBHHLUQK-UHFFFAOYSA-N	141.170	0.056	0	40	ACAB	
CCc1ncc2n[nH]c(C(=O)O)c2n1	75397357	SWNUIMLZHMIVAU-UHFFFAOYSA-N	192.178	0.614	0	40	ACAB	
Cn1c(C(=O)O)nc2c1CCCC2	75852106	FMCCJZRDXUSHPB-UHFFFAOYSA-N	180.207	0.997	0	40	ACAB	
Cn1ncc2c1CC[C@H](C(=O)O)C2	75945115	CBGZZBRUKAOSII-LURJTMIESA-N	180.207	0.610	0	40	ACAB	
CC1(C)CCC[C@@]1(N)C(=O)O	78675691	YNONXTJHHDSTPN-MRVPVSSYSA-N	157.213	0.979	0	40	ACAB	
CCn1ncc(N)c1C(=O)NC(C)C	83745384	MWGAKAUCRZLKGE-UHFFFAOYSA-N	196.254	0.623	0	40	ACAB	
CC(C)(CO)C(O)C(C)(C)CO	90717086	PKSGCTPALVCQDG-UHFFFAOYSA-N	176.256	0.384	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]1c1nc[nH]n1	95532243	OQQKQXMMCZXFCS-NTSWFWBYSA-N	181.195	0.471	0	40	ACAB	
N[C@@H]1C[C@@H]1[C@@H]1CCCO1	108361324	NXTPBKOURBYXFN-XVMARJQXSA-N	127.187	0.513	0	40	ACAB	
CCN1CC[C@@H](N)[C@H](F)C1	118561374	LRIARRCQACXUJM-RNFRBKRXSA-N	146.209	0.377	0	40	ACAB	
CC(C)NC(=O)[C@@H]1CNCC[C@@H]1C	217678902	DUFLFMSFXCHLET-DTWKUNHWSA-N	184.283	0.757	0	40	ACAB	
C[n+]1ccn(-c2cccc(N)c2)c1	218918441	BGOKBKCMVUWMKS-UHFFFAOYSA-N	174.227	0.884	0	40	ACAB	
Cn1nc(O)c2ccc(C(=O)O)cc21	225771955	CSXKIWWHHZSFHK-UHFFFAOYSA-N	192.174	0.977	0	40	ACAB	
CC[C@H](O)[C@@H](O)c1ccc(=O)oc1C	238311338	YJFDIJSXZSMWBG-WPRPVWTQSA-N	198.218	0.753	0	40	ACAB	biogenic,in-vitro
CCOC(=O)[C@]1(C(N)=O)C[C@@]1(C)CC	256051649	KAPLRLOFKOGGDD-NXEZZACHSA-N	199.250	0.841	0	40	ACAB	
Cc1cc(CN(C)[C@H]2CC[C@@H]2O)no1	585298424	VLORLUUPMFCULS-UWVGGRQHSA-N	196.250	0.938	0	40	ACAB	
O=C(NCCO)Nc1ccccc1F	1640282	FXVGSVZBSONMPB-UHFFFAOYSA-N	198.197	0.940	0	40	ACAB	
CC1(C)C(=O)N[C@@]2(O)CCC[C@@H]12	1721084	LEFDYJPVOYDZDZ-IMTBSYHQSA-N	169.224	0.631	0	40	ACAB	
NC(=S)Cc1ccccn1	5117576	GRQAYQPAICYODT-UHFFFAOYSA-N	152.222	0.910	0	40	ACAB	in-vitro
CCN1CCNC1=S	5851863	PVMURSYOQVEKJP-UHFFFAOYSA-N	130.216	0.196	0	40	ACAB	
N[C@@H](Cc1ccc(F)c(O)c1)C(=O)O	6525102	MJDXVMZMAJGVLY-ZETCQYMHSA-N	199.181	0.486	0	40	ACAB	
CCCSc1nnc(C)c(=O)[nH]1	9304258	FDEFEFHFXLJEDB-UHFFFAOYSA-N	185.252	0.975	0	40	ACAB	
CCn1c[n+](C(C)(C)C)nn1	9434379	BBMMLYNHMFGLCB-UHFFFAOYSA-N	155.225	0.341	0	40	ACAB	
Cc1nnc(Cl)c(C(N)=O)c1C	11919509	HQOGOISWPBGLAA-UHFFFAOYSA-N	185.614	0.846	0	40	ACAB	
Cc1ccc(NC(=O)CCN)nc1	19813128	IARIRGFUMANBAM-UHFFFAOYSA-N	179.223	0.677	0	40	ACAB	
COC(=O)[C@@H]1CCCN1CC(C)=O	36612269	PLCQEQOZKMUFPT-QMMMGPOBSA-N	185.223	0.213	0	40	ACAB	
CN(C)CCn1cc(C(=O)O)cn1	36777947	GICHVWFADSCFIL-UHFFFAOYSA-N	183.211	0.143	0	40	ACAB	
Clc1cncc2nnnn12	38342024	CGCWQOOZYNELCR-UHFFFAOYSA-N	155.548	0.173	0	40	ACAB	in-vitro
NC1CCN(c2ccncn2)CC1	40862585	ZUEKSECYPXHXAQ-UHFFFAOYSA-N	178.239	0.404	0	40	ACAB	
O[C@@H]1C[C@H]2C=C[C@H]3C[C@@H](O)C1C23	45027912	KMEWXMMVQQNLKQ-QZKUORHYSA-N	166.220	0.550	0	40	ACAB	
Nc1nccc(NCC2CC2)n1	59623837	UMESEQKVSVWXBN-UHFFFAOYSA-N	164.212	0.881	0	40	ACAB	
CCc1noc(-c2cccc(=O)[nH]2)n1	67172537	SWMMQSVVLMFOSG-UHFFFAOYSA-N	191.190	0.987	0	40	ACAB	
CNC[C@@H]1CCN(C(C)=O)C1	70916362	CPAKMSYBZQCPOV-QMMMGPOBSA-N	156.229	0.074	0	40	ACAB	in-vitro
Cc1cc2n[nH]cc2c(=O)n1C	71285450	FGNYASFWIGYHEE-UHFFFAOYSA-N	163.180	0.570	0	40	ACAB	
Cn1nc(Br)cc1N	72187453	VQKWFRBFTUZSDB-UHFFFAOYSA-N	176.017	0.765	0	40	ACAB	in-vitro
C[C@@H]1CN(c2ncc(F)cn2)CCN1	72203158	ANEIKEVMBKNNJN-SSDOTTSWSA-N	196.229	0.414	0	40	ACAB	
C[C@H]1CNc2nc[nH]c(=O)c2C1	72206526	JCQXTOMSNFBJPY-RXMQYKEDSA-N	165.196	0.374	0	40	ACAB	
CN[C@@H](C(=O)O)[C@H]1CCCOC1	76599714	BUNYRWSPRBVDLW-NKWVEPMBSA-N	173.212	0.086	0	40	ACAB	
C[C@H]1C[C@H]1CCN	84253932	WSRSPJKCIMNPIK-NTSWFWBYSA-N	99.177	0.991	0	40	ACAB	
O=C1CN[C@H](c2ccccc2)CN1	84444362	RMZGIXQVAQTNNP-VIFPVBQESA-N	176.219	0.447	0	40	ACAB	
CO[C@H](C)CNC1CCOCC1	96528793	GIFDNNLKNKGRLE-MRVPVSSYSA-N	173.256	0.790	0	40	ACAB	
CC(C)[C@H]1NCC[C@H]1O	98095728	WNZTWIKITBBRJT-RNFRBKRXSA-N	129.203	0.365	0	40	ACAB	
NCc1nc2c(o1)CCSC2	107224546	GRKXFBJWQCEJAF-UHFFFAOYSA-N	170.237	0.923	0	40	ACAB	
CNC(=O)[C@H]1CC[C@H](C(=O)O)S1	225765209	LGPKFQHACUHPDO-RFZPGFLSSA-N	189.236	0.081	0	40	ACAB	
OC[C@H]1CNC[C@H]1c1ccccn1	238720402	PPICTTPSAMOPEL-RKDXNWHRSA-N	178.235	0.377	0	40	ACAB	
Nc1ncn(C(=O)c2ccco2)n1	47402	IESPRAYLMDDQJZ-UHFFFAOYSA-N	178.151	0.142	0	40	ACAB	
CCOC(=O)CCCO	1613250	AYPJVXQBVHCUCJ-UHFFFAOYSA-N	132.159	0.322	0	40	ACAB	in-vitro,metabolite
N[C@@H](C(=O)O)[C@H]1CC=CCC1	4204158	PWXCLVASQNMYJV-NKWVEPMBSA-N	155.197	0.755	0	40	ACAB	
CNc1nc2ncnc(N(C)C)c2[nH]1	4430232	FBKDYPCOZLARCO-UHFFFAOYSA-N	192.226	0.461	0	40	ACAB	
CC(=O)Nc1cccnc1NC(C)=O	5481089	HOEIOZGEUHBOGH-UHFFFAOYSA-N	193.206	0.998	0	40	ACAB	
COC(=O)NCC[C@@H]1CCCCN1	19816382	CWJYPPMHLRZGPA-QMMMGPOBSA-N	186.255	0.875	0	40	ACAB	
COc1cccc(NCC(N)=O)c1	20055737	FAOJUVBVCVNKAG-UHFFFAOYSA-N	180.207	0.592	0	40	ACAB	
COc1ccnc(N)c1N	22056686	UYMYMHQOWIHQKU-UHFFFAOYSA-N	139.158	0.255	0	40	ACAB	in-vitro
N[C@H](Cn1cncn1)c1ccccc1	23069077	FYJDNCPFUPXEJK-SNVBAGLBSA-N	188.234	0.978	0	40	ACAB	in-vitro
CO[C@H]1CCC[C@H]1C(=O)O	34349418	KHFKWNMKMOBOLL-RITPCOANSA-N	144.170	0.886	0	40	ACAB	
COc1cc(CO)nc(CO)c1	34499353	IQTQJYVOZRRCFV-UHFFFAOYSA-N	169.180	0.075	0	40	ACAB	
CCOC(=O)c1ncc(C)[nH]c1=O	34622808	LZJZHTZAUNNQGU-UHFFFAOYSA-N	182.179	0.255	0	40	ACAB	
C[C@@](N)(C(N)=O)c1ccccc1Cl	37460063	GGLKXZUCELZHSZ-VIFPVBQESA-N	198.653	0.999	0	40	ACAB	
CN1CCN([C@@H]2CCCC[C@@H]2O)CC1	37490555	XNPIZFXPYIILPL-MNOVXSKESA-N	198.310	0.537	0	40	ACAB	
CCC[C@H](O)C(=O)OC	38915875	QCZPJJIXHJSOMY-YFKPBYRVSA-N	132.159	0.320	0	40	ACAB	
COc1nccc(F)c1N	39051119	WANSEEPUTRGVET-UHFFFAOYSA-N	142.133	0.812	0	40	ACAB	
CC1(C(=O)O)COC(=O)OC1	39066893	VVVXQWXJTSMUBY-UHFFFAOYSA-N	160.125	0.244	0	40	ACAB	
CC1(C)OCC[C@@H](CO)O1	39284589	VHFPDSDOOGPPBS-LURJTMIESA-N	146.186	0.520	0	40	ACAB	
CCN(CC)C[C@@]1(O)CCCNC1	43214549	DYPYOAUKKADYTP-SNVBAGLBSA-N	186.299	0.443	0	40	ACAB	
CCOC(=O)CN(C)C(C)=O	44317356	CLDAJCQRVCXYIR-UHFFFAOYSA-N	159.185	0.028	0	40	ACAB	
COC(=O)c1cnc(C(C)C)[nH]c1=O	45956982	CQQFGKCKHKBDTJ-UHFFFAOYSA-N	196.206	0.680	0	40	ACAB	
C=CC(=O)N1[C@@H](C)CNC[C@H]1C	68912978	KLXYCEOTJLBSHY-OCAPTIKFSA-N	168.240	0.381	0	40	ACAB	
CCN(CC)C(=O)c1cc(N)n[nH]1	70646776	RRUUNLFKIAGGGD-UHFFFAOYSA-N	182.227	0.474	0	40	ACAB	
C[C@@H]1COCCCN1	74536053	JXXVNJUPCPLXJI-ZCFIWIBFSA-N	115.176	0.385	0	40	ACAB	in-vitro
O=C1CCC[C@@H]([C@H]2CCCCN2)N1	85385329	GWZUFBUPTHVQJY-BDAKNGLRSA-N	182.267	0.797	0	40	ACAB	
NCCn1cccc2ccnc1-2	90397821	CKBHCBGTNRZCAV-UHFFFAOYSA-N	161.208	0.947	0	40	ACAB	
O=C(O)COc1cncc(Cl)n1	95883770	UHGGLVGAAJWJIS-UHFFFAOYSA-N	188.570	0.593	0	40	ACAB	in-vitro
CCS(=O)(=O)[C@@H](C)C(=O)C1CC1	96518023	BWEBOWSRJVSABJ-LURJTMIESA-N	190.264	0.789	0	40	ACAB	
CC(C)COC(=O)[C@H](C)N	97922850	SZHJHAOHDNDHMA-LURJTMIESA-N	145.202	0.533	0	40	ACAB	
O=C1O[C@@H]2C[C@@H]3[C@H]4C[C@H]2[C@H]1[C@@H]3C(=O)O4	104291605	NNGRQEQAWHZMPO-ACQOQSQZSA-N	194.186	0.109	0	40	ACAB	
Cn1nc(N)c2c1CCOC2	107117507	OSDDKBZCCWOUAQ-UHFFFAOYSA-N	153.185	0.075	0	40	ACAB	
CC(=O)c1ccncc1C(=O)O	140638755	IZAHFHGSAUCNAT-UHFFFAOYSA-N	165.148	0.982	0	40	ACAB	
NC(=O)C(=O)Nc1cccc(F)c1	170314808	APTRICXXBZEYPN-UHFFFAOYSA-N	182.154	0.250	0	40	ACAB	
CC1(C)OC[C@H]1CO	220984109	ZGYOPZGPEYIRSN-RXMQYKEDSA-N	116.160	0.404	0	40	ACAB	
C[C@H]1NC[C@H]1OC(=O)C(F)(F)F	253485393	OGYHRLMYLZMLQF-QWWZWVQMSA-N	183.129	0.452	0	40	ACAB	
CNC(=O)c1c[nH]nc1[C@@H]1CCCN1	257267904	MJJMHLSKGSOMDJ-ZETCQYMHSA-N	194.238	0.194	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2C[C@H]1CN2	259346239	PGRCTDUIDJPYNE-RRKCRQDMSA-N	155.197	0.157	0	40	ACAB	
Cc1nn(CC(C)(C)O)c(C)c1N	575440890	URTPMRGXMWWTNJ-UHFFFAOYSA-N	183.255	0.853	0	40	ACAB	
CC(=O)N(C)[C@H]1CCC[C@@H]1O	585298653	YTGHUHKPKQHNPQ-YUMQZZPRSA-N	157.213	0.378	0	40	ACAB	
COP(=O)(CC(CO)CO)OC	1857794233	HXHVTHYFWCCWKK-UHFFFAOYSA-N	198.155	0.073	0	40	ACAB	
Cc1ncnc2c1c(C)nn2C	98688	RPSBAYBHOHZGAM-UHFFFAOYSA-N	162.196	0.980	0	40	ACAB	
O=C(O)COc1cccc(CO)c1	1689156	XPEYXQNTUJQXMN-UHFFFAOYSA-N	182.175	0.642	0	40	ACAB	
Cc1cnn([N+](=O)[O-])c1	2390474	CJGXUQYECQSYAV-UHFFFAOYSA-N	127.103	0.231	0	40	ACAB	in-vitro
CN(C)C[C@]12C=C[C@](C)(CC(=O)C1)O2	3851622	RHOSJXROBRGAPN-MNOVXSKESA-N	195.262	0.995	0	40	ACAB	
O=C1[C@@H](O)CCN1C1CCCCC1	4352985	DOYJWZYLOQTRFQ-VIFPVBQESA-N	183.251	0.912	0	40	ACAB	
CNc1nc2cncnc2[nH]1	8615064	DNBMRENNZIQFFS-UHFFFAOYSA-N	149.157	0.395	0	40	ACAB	
CCn1c(S)nc2c(=O)[nH]cnc21	8783124	QRYRYCNAVUBRCN-UHFFFAOYSA-N	196.235	0.428	0	40	ACAB	
CCCC[n+]1cc(N)on1	12404028	HMIRQNJERSQUED-UHFFFAOYSA-N	142.182	0.344	0	40	ACAB	
CCOC(=O)[C@H]1CCC=N1	13480250	GIBYAWAMDZXFJS-ZCFIWIBFSA-N	141.170	0.783	0	40	ACAB	
C[C@@H](N)C(=O)NCc1ccncc1	21802157	DIZWEGZYRKINND-SSDOTTSWSA-N	179.223	0.045	0	40	ACAB	
CO[C@@H]1CC[C@@H]2NCCN[C@@H]2C1	22579517	OHKIYNPQHVZDHR-HRDYMLBCSA-N	170.256	0.115	0	40	ACAB	
CCCCS(=O)(=O)NC[C@H](C)O	32009299	GZXCQEIHZYAONF-ZETCQYMHSA-N	195.284	0.087	0	40	ACAB	
C[C@H](NCC(=O)O)c1ccccn1	36722678	YIJSZRAFGSCOCM-ZETCQYMHSA-N	180.207	0.817	0	40	ACAB	
CNc1noc(C)n1	38864231	UANQHMWHDXKGJB-UHFFFAOYSA-N	113.120	0.420	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]1c1cnc[nH]1	39066159	WQKPAJNMNYFENC-RFZPGFLSSA-N	152.153	0.598	0	40	ACAB	
NC(=O)NCc1nccs1	42350397	PGTQIQKHTRVPPX-UHFFFAOYSA-N	157.198	0.311	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CSCCS1	44225439	NRMVLYRYIONMBR-BYPYZUCNSA-N	164.251	0.920	0	40	ACAB	in-vitro
Cc1nn(C)c2cn[nH]c12	45921149	NRPMQSPGFYHPQQ-UHFFFAOYSA-N	136.158	0.605	0	40	ACAB	in-vitro
Nc1cn(C2CCOCC2)cn1	72193482	HYGYTQMGUFXQHT-UHFFFAOYSA-N	167.212	0.817	0	40	ACAB	
OCc1ccn(-c2ccccn2)n1	72219978	UZUDYVWFKIQZPM-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	
O=CN1CC[C@H](N2CCCCC2)C1	83146125	PWPZLIOMXCVDCU-JTQLQIEISA-N	182.267	0.703	0	40	ACAB	
C[C@@H](O)COc1ccc(C(=O)O)cn1	85391575	WIYGXAIUFUVNCI-ZCFIWIBFSA-N	197.190	0.539	0	40	ACAB	
C[S@](=O)C(F)(F)C(=O)O	88099808	LMVRTHDISWIRQP-SECBINFHSA-N	158.125	0.042	0	40	ACAB	
CC(C)c1nc([C@@H]2COCCN2)no1	95348371	FIAGNIHHDSJZGO-ZETCQYMHSA-N	197.238	0.854	0	40	ACAB	in-vitro
O=C1NCCC12CCOCC2	95883936	ILDSGCMBFCWJOI-UHFFFAOYSA-N	155.197	0.303	0	40	ACAB	in-vitro
COCCn1cncc1C(=O)O	96517221	AJJIEYLSISFABS-UHFFFAOYSA-N	170.168	0.228	0	40	ACAB	
Cc1ccsc1[C@@H]1NC(=O)NC1=O	100908175	QQIAWYFWXYTOMK-YFKPBYRVSA-N	196.231	0.937	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]2CC[C@H]1O2	102232681	UYMKMUZNHJKUQB-FSDSQADBSA-N	156.181	0.727	0	40	ACAB	in-vitro
CSc1nnc(C)n1NC(C)=O	107804184	OUTUJGNEFNSPTC-UHFFFAOYSA-N	186.240	0.398	0	40	ACAB	
CN(C)c1ccnc(C(=O)O)n1	108265016	NGRMMVWVIGHCBI-UHFFFAOYSA-N	167.168	0.241	0	40	ACAB	
Cc1nnn2c(C(=O)O)cccc12	108265997	JLDORTHSSWTSCB-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
c1ccn2cc(Cn3cncn3)nc2c1	111551122	WWUPONBBPHZKAQ-UHFFFAOYSA-N	199.217	0.974	0	40	ACAB	
CC1(C)CC[C@H]2CNCCN21	146207902	WAANKBFZUWDGAB-QMMMGPOBSA-N	154.257	0.833	0	40	ACAB	
CN1CC2(CCC2)C[C@H]1C(=O)O	256049590	AOPASRGFVRMCHR-ZETCQYMHSA-N	169.224	0.945	0	40	ACAB	
CCNCc1c(C)nn(C)c1F	256049915	BYRVACRNPIDCBK-UHFFFAOYSA-N	171.219	0.977	0	40	ACAB	
O=C(O)C1[C@@H]2CN(CC(F)F)C[C@@H]12	256052746	OMEMPOFXQWLABQ-RFZPGFLSSA-N	191.177	0.514	0	40	ACAB	
C[C@H](N)[C@H](C)OCc1c[nH]cn1	257197960	OUFLFVMEXPWIDN-BQBZGAKWSA-N	169.228	0.662	0	40	ACAB	
CC1(C)CC(NC(=O)C2(N)CC2)C1	307305660	COTVHBWIQHXDKN-UHFFFAOYSA-N	182.267	0.783	0	40	ACAB	
Cc1cnccc1N1C[C@@H]2C[C@H]1CN2	630555915	XGYLNFROGJGHOX-UWVGGRQHSA-N	189.262	0.941	0	40	ACAB	
CC[C@H](C)NC(=O)c1cn(C)nc1N	953009242	DCKVKQNFVWCGPJ-LURJTMIESA-N	196.254	0.531	0	40	ACAB	
Nn1c(CO)nc2ccccc21	80053	GQCGAPROHSUSKN-UHFFFAOYSA-N	163.180	0.242	0	40	ACAB	
C[C@@]1(NO)CCCC[C@H]1NO	1250528	LFYKXRUWRYGPSS-RNFRBKRXSA-N	160.217	0.645	0	40	ACAB	
CNC(=O)Oc1cc(C)c[n+]([O-])c1	1665386	MQHTYCJHYMLJSU-UHFFFAOYSA-N	182.179	0.347	0	40	ACAB	
COC(=O)[C@]1(C)CC[C@H](C)C(=O)O1	1681480	NHAQTKQIRLGWEQ-RCOVLWMOSA-N	186.207	0.891	0	40	ACAB	
COC(=O)CN1CCCC1	2015772	BMWOSLXYXGTLAR-UHFFFAOYSA-N	143.186	0.255	0	40	ACAB	in-vitro
O=C1OCCc2ccncc21	4098449	SIIDHCZFMSEKDS-UHFFFAOYSA-N	149.149	0.795	0	40	ACAB	biogenic,in-vitro
O=C1CCC[C@@H]1O	4995204	LUTDLYPHDVQSHT-BYPYZUCNSA-N	100.117	0.100	0	40	ACAB	in-vitro
CCS(=O)(=O)N1CCCC1	6048717	SUWZWRZQLACVPS-UHFFFAOYSA-N	163.242	0.432	0	40	ACAB	
O=C(O)C1=NO[C@H](c2ccccn2)C1	12399147	WWKLGYCJWMPSOY-QMMMGPOBSA-N	192.174	0.984	0	40	ACAB	
Cc1nc(=O)c(Cl)c(O)[nH]1	16886467	YTQIVTUHBZDCTA-UHFFFAOYSA-N	160.560	0.437	0	40	ACAB	
Cn1cccc1[C@@H]1C[C@@H]1N	19116466	URBVCLCWLQZSFF-RQJHMYQMSA-N	136.198	0.840	0	40	ACAB	
COc1nscc1C(=O)O	20441944	HFIVBUVVMPQPTK-UHFFFAOYSA-N	159.166	0.850	0	40	ACAB	
O=NN1CCCC[C@H]1C(=O)O	22065330	DSGKTUVITPQPRT-YFKPBYRVSA-N	158.157	0.607	0	40	ACAB	in-vitro
CCOC(=O)/C=C/CN	26896536	NKUGJYBGZTYNFY-ONEGZZNKSA-N	129.159	0.064	0	40	ACAB	
CC(=O)NC1=C/C(=C\[N+](=O)[O-])C=C1O	31669903	MJNTZPCIKLJIBU-GQCTYLIASA-N	196.162	0.623	0	40	ACAB	
O[C@@H]1CCCC[C@@H]1N1CCOCC1	34161437	VRWZNEVHNNIRKP-VHSXEESVSA-N	185.267	0.622	0	40	ACAB	
OCC[C@H](O)c1ccncc1	35079942	QDPWSASGSYTONB-QMMMGPOBSA-N	153.181	0.497	0	40	ACAB	
CC[C@H]1CN(CC)C(=O)CN1	35270118	IYZRHXDFJURKOL-ZETCQYMHSA-N	156.229	0.217	0	40	ACAB	
CO[C@H]1CCCN(C(C)=O)C1	39070544	NBJZPFLNQCAFAW-QMMMGPOBSA-N	157.213	0.644	0	40	ACAB	
CCOC(=O)c1cccc[n+]1[O-]	45930474	JJVMERYWUXXDFJ-UHFFFAOYSA-N	167.164	0.497	0	40	ACAB	
C[C@H](CN)CCCO	62498389	JFENECNVZGWOMD-LURJTMIESA-N	117.192	0.354	0	40	ACAB	
C[C@@H](N)CC[S@](C)=O	71790284	MFWOBUUJNZADED-SVGQVSJJSA-N	135.232	0.102	0	40	ACAB	
Cc1noc(C2(N)CC2)n1	79387574	FMHSWVAWPDYUJH-UHFFFAOYSA-N	139.158	0.326	0	40	ACAB	
CN1CCc2oc(C(=O)O)cc2C1	82326780	XDDTUCKCFCEYAA-UHFFFAOYSA-N	181.191	0.966	0	40	ACAB	
CCn1cc(N)c(NCCOC)n1	95836773	UNBUEYQQZPDMOA-UHFFFAOYSA-N	184.243	0.544	0	40	ACAB	
NCc1ccc2nc(N)[nH]c2c1	98096588	WOLZVGSTWRXXIS-UHFFFAOYSA-N	162.196	0.604	0	40	ACAB	
O=C1C[C@H]2C[C@@H]2C1	106561858	WQQZKEFUOHKGII-RFZPGFLSSA-N	96.129	0.985	0	40	ACAB	
NCc1ccc2[nH]nc(C(=O)O)c2c1	214625026	IEWGADQSFSMTLE-UHFFFAOYSA-N	191.190	0.720	0	40	ACAB	
COCCCN[C@@H]1CCCC[C@H]1N	218852460	LEXVOHRGLDYUBO-NXEZZACHSA-N	186.299	0.882	0	40	ACAB	
Nc1nc2ccnc(Cl)n2n1	575432215	QPFRLMMUUNNRHI-UHFFFAOYSA-N	169.575	0.360	0	40	ACAB	
Cc1cnn([C@H]2CC[C@@H]2O)c1	585299017	ZXFGXAJENLKSEZ-YUMQZZPRSA-N	152.197	0.887	0	40	ACAB	
NNc1ncnc2ccsc12	160074	VSJGLBGUBIKIJZ-UHFFFAOYSA-N	166.209	0.977	0	40	ACAB	in-vitro
CN(C)C[C@@H](O)c1ccc(N)cc1	1853581	CINBORSIEJDADO-SNVBAGLBSA-N	180.251	0.864	0	40	ACAB	
CCCN/C=C1\CC(=O)N(C)C1=O	5464670	DOMIZIIXPOZYCQ-VOTSOKGWSA-N	182.223	0.259	0	40	ACAB	
CCOC(=O)N1C=C[C@@H](O)CC1	5830090	FCGREWKWOBEUCY-SSDOTTSWSA-N	171.196	0.723	0	40	ACAB	
O=C(O)c1nc(=O)[nH]c2c1CCCC2	12243743	STARWXDKVTUOKH-UHFFFAOYSA-N	194.190	0.347	0	40	ACAB	
Cc1ccc(O)c2c1C(=O)[C@@](C)(O)O2	14447782	DCRGULRFFRBGTR-JTQLQIEISA-N	194.186	0.984	0	40	ACAB	biogenic,in-vitro
O=Cc1cnoc1	20417325	BLOZNQVFQCOHRW-UHFFFAOYSA-N	97.073	0.487	0	40	ACAB	in-vitro
Nc1ccc2c(c1)CCNCC2	21984363	LOXPKSAIAHLVML-UHFFFAOYSA-N	162.236	0.957	0	40	ACAB	in-vitro
O=C(O)Cc1ccc(CO)c(CO)c1	21985308	MXCWTMGQSIRUCM-UHFFFAOYSA-N	196.202	0.298	0	40	ACAB	
C[C@@H]1C[C@H](N)CCN1	26460156	ROCOIOKGIYJZNN-PHDIDXHHSA-N	114.192	0.086	0	40	ACAB	
O=C(O)[C@H](O)Cc1cccc(F)c1	28537215	QPMLOIAOWWYEMI-MRVPVSSYSA-N	184.166	0.814	0	40	ACAB	
CC(C)NC(=O)C[C@H](C)N	37475631	UNSMDIXGGXNUNN-LURJTMIESA-N	144.218	0.248	0	40	ACAB	in-vitro
CN[C@@H](CO)c1cccc(OC)c1	38121289	VPPCLAVPIKHYBY-JTQLQIEISA-N	181.235	0.948	0	40	ACAB	
FC(F)[C@H]1COCCO1	38522617	FGMZVCSCEIZOTM-SCSAIBSYSA-N	138.113	0.667	0	40	ACAB	
C[C@](N)(Cc1ccncc1)C(=O)O	39236313	FYXUEVYRXPRJQA-VIFPVBQESA-N	180.207	0.426	0	40	ACAB	
CC(C)(C)OC[C@@H]1CNCCN1	39952422	LSBXLZCVTCYWRQ-QMMMGPOBSA-N	172.272	0.363	0	40	ACAB	
Nc1cc(C(=O)O)nc2c1NCCC2	40165660	AUNXUMJABUBZPT-UHFFFAOYSA-N	193.206	0.720	0	40	ACAB	
COc1ccnc2c1CC(=O)N2	44712588	XJBHWDCXWOGDQW-UHFFFAOYSA-N	164.164	0.585	0	40	ACAB	
CN1CCC(OCCN)CC1	52596647	DHOPSYYQZFITAF-UHFFFAOYSA-N	158.245	0.056	0	40	ACAB	
O[C@@H]1CN[C@@H]([C@H]2CCCOC2)C1	69970861	LBTXLKFGHXHZMQ-XHNCKOQMSA-N	171.240	0.136	0	40	ACAB	
CNC(=O)c1cn2c(n1)NCCC2	72233250	LMFSMTRZFZQASF-UHFFFAOYSA-N	180.211	0.058	0	40	ACAB	
CN1CC[C@@H](O)C1(C)C	82411127	ZPGSNALNPFRXCK-ZCFIWIBFSA-N	129.203	0.461	0	40	ACAB	
CC(=O)NCc1nc(CN)cs1	83341066	SMZNDEOWOOOKTC-UHFFFAOYSA-N	185.252	0.238	0	40	ACAB	
Cc1cc(-n2ccnc2)nc(NN)n1	87867014	RNWXJXVKEFSOTO-UHFFFAOYSA-N	190.210	0.256	0	40	ACAB	
Cc1nc(CN)ccc1[C@H](C)O	88613710	DHGBTEWYRLRIBA-ZETCQYMHSA-N	166.224	0.902	0	40	ACAB	in-vitro
NCc1nccn2cncc12	89195412	BFPRGNHGKKEEKB-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
C[C@](N)(CO)c1cccc(N)c1	95759316	GAIWYSQZMDQRPS-VIFPVBQESA-N	166.224	0.435	0	40	ACAB	
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100025656	AIMKQBORRFFXGP-DKXJUACHSA-N	198.218	0.906	0	40	ACAB	
O=C(O)[C@]12CCCN[C@@H]1C2	100440794	NMVZOHZFNGIUTJ-VDTYLAMSSA-N	141.170	0.213	0	40	ACAB	
CN1CC(F)(F)CC[C@@H]1CN	104681083	QLLNFRBHYFKTNL-ZCFIWIBFSA-N	164.199	0.675	0	40	ACAB	
COC(=O)[C@H]1[C@H]2NCCC[C@@H]21	105723935	UZUQEDOJHUVIDO-QYNIQEEDSA-N	155.197	0.157	0	40	ACAB	
Cc1cc(N2CCOCC2)cnc1N	107846393	KYUXNVVEMYPUMU-UHFFFAOYSA-N	193.250	0.809	0	40	ACAB	
O=C(O)[C@@H]1C[C@@H]2CCC(=O)[C@@H](C1)C2=O	109274805	BHVNDDWFFJNZPJ-RRKCRQDMSA-N	196.202	0.645	0	40	ACAB	
N[C@@H]1CCO[C@@H]1C(F)(F)F	225764055	JBCNYUBHBUVKSI-DMTCNVIQSA-N	155.119	0.665	0	40	ACAB	
Cc1nc(CN2CCC[C@@H]2CO)co1	307204588	GSPXUGVMWXXKMA-SNVBAGLBSA-N	196.250	0.940	0	40	ACAB	
Cc1nc2n(n1)CC(O)=N[C@H]2C	328578384	JVHSTEANIQIQDW-BYPYZUCNSA-N	166.184	0.618	0	40	ACAB	
N[C@@H](C1COC1)C(F)(F)F	585163672	JQQGBEHVICWZRS-BYPYZUCNSA-N	155.119	0.522	0	40	ACAB	
O=C1[C@H]2CC3C[C@@H]1CN(C3)C2	332488	XGZKYPXTXBKQTM-IEESLHIDSA-N	151.209	0.527	0	40	ACAB	
NC(=O)[C@@H]1CCCC[C@H]1O	1081407	ZYAHCVLOLCHGMC-PHDIDXHHSA-N	143.186	0.023	0	40	ACAB	
CC(C)[C@](C)(O)CO	1715447	SQLSBTNINKQQPG-ZCFIWIBFSA-N	118.176	0.386	0	40	ACAB	
CCn1c(=O)oc2ccccc2c1=O	1724297	NQWCQSBMFZDDIJ-UHFFFAOYSA-N	191.186	0.975	0	40	ACAB	
O=c1[nH]nc(-c2ccncc2)s1	1729014	TWXRWGQYDRFWMF-UHFFFAOYSA-N	179.204	0.893	0	40	ACAB	
CC[C@H](N)[C@@H](C)O	1759057	BKFGLDUWYUYHRF-UHNVWZDZSA-N	103.165	0.105	0	40	ACAB	
CC[C@@H]1C=CC(=O)O1	2038651	GOUILHYTHSOMQJ-RXMQYKEDSA-N	112.128	0.878	0	40	ACAB	in-vitro
N=C(N)CCN1CCCCC1	4202662	JFFMPMCFNAYONM-UHFFFAOYSA-N	155.245	0.798	0	40	ACAB	in-vitro
CC1(C)CN=C2SCC(=O)N2C1	4554235	IWGDCRKIMWSRDZ-UHFFFAOYSA-N	184.264	0.958	0	40	ACAB	
O=C(O)CSC1=NCCS1	5006399	UJFIRYJHJMFNLU-UHFFFAOYSA-N	177.250	0.907	0	40	ACAB	
C[C@H]1CC2(CC[C@@H]1O)OCCO2	5810161	LCTPUJDUSKCUMZ-YUMQZZPRSA-N	172.224	0.910	0	40	ACAB	
COC(=O)/C=C\N1CCCC1	17376440	NUKQGQGCRCXGMN-DAXSKMNVSA-N	155.197	0.769	0	40	ACAB	
N[C@H]1CCn2cncc2C1	18558474	JAYLQXDSOQUHMZ-LURJTMIESA-N	137.186	0.157	0	40	ACAB	in-vitro
N[C@H]1CC(=O)N(C2CCCCC2)C1	20275015	KBEMXFCEFKMIBX-QMMMGPOBSA-N	182.267	0.879	0	40	ACAB	in-vitro
Cc1nn(CC(=O)O)c2ncccc12	20349071	IOVXRMSVGNLWGP-UHFFFAOYSA-N	191.190	0.824	0	40	ACAB	in-vitro
CN(C)[C@H](CN)c1cccnc1	23363454	PEQPPVGTDBKQPE-SECBINFHSA-N	165.240	0.643	0	40	ACAB	in-vitro
CCCCOC[C@H](O)CN	26894942	OQUPTZQPAWAAMK-SSDOTTSWSA-N	147.218	0.123	0	40	ACAB	
NNC[C@@H]1CCCCO1	36230951	IKOUNHFXBLUOMN-LURJTMIESA-N	130.191	0.019	0	40	ACAB	in-vitro
Cn1ccnc1CN1CCCNCC1	36903376	HOJXKEGNUNGNOV-UHFFFAOYSA-N	194.282	0.215	0	40	ACAB	in-vitro
COC1CCN(C(C)(C)CN)CC1	37265942	GHVLLRIIFHCHJU-UHFFFAOYSA-N	186.299	0.835	0	40	ACAB	in-vitro
CC(C)(C)N[C@@H]1COC[C@H]1O	37882962	ZOJINERDSOVKHL-RNFRBKRXSA-N	159.229	0.134	0	40	ACAB	
O[C@H]([C@@H](O)C(F)(F)F)C(F)(F)F	39261076	UZQRURWDAXNSCX-JCYAYHJZSA-N	198.062	0.833	0	40	ACAB	
Cc1nc2nonc2nc1O	40175440	FFYCXDIKWNBACK-UHFFFAOYSA-N	152.113	0.027	0	40	ACAB	
CCOC(=O)N1C[C@H]2CCN(C)[C@H]2C1	42684361	CLJCFUFTHUZDSW-BDAKNGLRSA-N	198.266	0.779	0	40	ACAB	
CC(C)C(=O)OC1CCNCC1	42769010	HLAGQQBETQISSP-UHFFFAOYSA-N	171.240	0.938	0	40	ACAB	
O=C1C2[C@H]3C4C5[C@H](C1[C@H]43)[C@H]25	45071006	FDUXMPPITMPOKI-DRSAOQORSA-N	132.162	0.553	0	40	ACAB	
CN1CCN(C2CCNCC2)C1=O	49454941	DWFGEKHJKFNGNW-UHFFFAOYSA-N	183.255	0.106	0	40	ACAB	in-vitro
O=C1C=C(c2ccc(F)cc2)C(=O)N1	49806629	XKAFZELDPZXFSI-UHFFFAOYSA-N	191.161	0.866	0	40	ACAB	
C1CN[C@@H]2COC[C@H]2C1	59396897	ZZWFAKPWUUTAEQ-RNFRBKRXSA-N	127.187	0.385	0	40	ACAB	
Cn1c(=O)ccc2cnccc21	62720606	OWWCLOSSLOIRMJ-UHFFFAOYSA-N	160.176	0.934	0	40	ACAB	
O=C1CCO[C@]2(CCOC2)C1	69853120	YCRVIXILGCSMMQ-MRVPVSSYSA-N	156.181	0.525	0	40	ACAB	
CC[C@H]1CN(C(C)=O)[C@H](CC)CN1	72293302	WRNDYNIWQCAYOR-VHSXEESVSA-N	184.283	0.995	0	40	ACAB	in-vitro
O=C(O)c1cccc2cn[nH]c(=O)c12	75579485	OMABJBRVZWPDJY-UHFFFAOYSA-N	190.158	0.621	0	40	ACAB	
c1cc(C[C@H]2COCCN2)ccn1	76167123	SSWVCHASGGUTSD-JTQLQIEISA-N	178.235	0.613	0	40	ACAB	
CC(C)[C@@H]1COCC(=O)N1	82046948	DGOLJYXTOMTIEE-LURJTMIESA-N	143.186	0.157	0	40	ACAB	in-vitro
O=C(O)c1ccnc2c1OCO2	82402780	VXJSEAHOTXGQKP-UHFFFAOYSA-N	167.120	0.509	0	40	ACAB	
Cc1cnncc1N	82411864	QWVLIXTUCFAPFH-UHFFFAOYSA-N	109.132	0.367	0	40	ACAB	
C[C@H]1CCCN(c2n[nH]c(N)n2)C1	85420032	KRUYOERZFOEKQI-LURJTMIESA-N	181.243	0.623	0	40	ACAB	
COc1cc(CO)ccc1C(=O)O	95883979	CCGBZHBLBWASBY-UHFFFAOYSA-N	182.175	0.886	0	40	ACAB	in-vitro
CN1C(=O)c2c(N)ccc(N)c2C1=O	97053856	NLYHOVUYOJUULF-UHFFFAOYSA-N	191.190	0.077	0	40	ACAB	
CCOC(=O)[C@H]1N[C@H]2C=C[C@H]1C2	100046679	PPUKEAWMRSOSSL-FXQIFTODSA-N	167.208	0.466	0	40	ACAB	
CN1C[C@@H]2CCC[C@@H](C1)C2N	100269591	KHQIMHCQMINGFA-YUMQZZPRSA-N	154.257	0.675	0	40	ACAB	
NC(=O)C1=CCCCO1	104638313	HWRMYUGGZPRSRD-UHFFFAOYSA-N	127.143	0.166	0	40	ACAB	
C[C@@H]1[C@H](C(=O)O)[C@@H]1C	104702122	VEQMUQZKBLIXLT-ZXFHETKHSA-N	114.144	0.973	0	40	ACAB	
CN1C(=O)CCC[C@H]2CNCC[C@H]21	238300742	HXHSLJFKABEDMP-DTWKUNHWSA-N	182.267	0.607	0	40	ACAB	
COCCN1C[C@H](O)C[C@H]1C(C)C	252514824	DZMFLOVSARDZRN-ZJUUUORDSA-N	187.283	0.724	0	40	ACAB	
Cn1cnc(C(=O)NC(C)(C)CF)c1	336058888	UVGKLPRVBCVWHL-UHFFFAOYSA-N	199.229	0.898	0	40	ACAB	
CCn1cc(C)nc1NN	408716655	PGBJNAMUNXZCQR-UHFFFAOYSA-N	140.190	0.497	0	40	ACAB	
CNc1nc(OC)ncc1C(F)F	575629387	USPKYDPOPHZVAV-UHFFFAOYSA-N	189.165	1.465	0	40	ACAB	
CCN1C(=O)C[C@@H]2[C@H]1CCN2C(C)=O	2055754649	MCKLZFPQYJSUHY-RKDXNWHRSA-N	196.250	0.228	0	40	ACAB	
CN(C)C(=O)OCCn1ccnc1	387415	WSDMJRGHLMKKID-UHFFFAOYSA-N	183.211	0.581	0	40	ACAB	
Cn1c(N)ccnc1=S	402062	MCRNXSFNUQWYOS-UHFFFAOYSA-N	141.199	0.732	0	40	ACAB	
CN(C)C(=O)NC1(N(C)C)CC1	1567070	WIXPGKQZAWEYEN-UHFFFAOYSA-N	171.244	0.309	0	40	ACAB	
COc1c(C)n(CCO)ccc1=O	1582373	DRIHXDIRNKVFMV-UHFFFAOYSA-N	183.207	0.158	0	40	ACAB	
O=CNCCCCCCNC=O	1621027	LVDFMQLCDCNNKK-UHFFFAOYSA-N	172.228	0.039	0	40	ACAB	
CCOn1ccnc1	4023723	CYLWXTCHTYMIHB-UHFFFAOYSA-N	112.132	0.332	0	40	ACAB	
CNc1ccn([C@@H]2CCCO2)c(=O)n1	4963162	FOUNLCJURJAXNI-QMMMGPOBSA-N	195.222	0.594	0	40	ACAB	
O=P(O)(O)OCC(F)(F)F	5112819	DRVMZMGCPWFDBI-UHFFFAOYSA-N	180.018	0.658	0	40	ACAB	
CCCSc1nc(N)cc(=O)[nH]1	8628361	TVQXCOASVPHSTK-UHFFFAOYSA-N	185.252	0.854	0	40	ACAB	
CNc1ncc(/C=C/C(=O)O)cn1	8730899	DUFVOUBAUBAMHD-NSCUHMNNSA-N	179.179	0.616	0	40	ACAB	
Cc1ccc2c(c1)c(=O)oc(=O)n2C	8731212	XTEVRJNKYYTSLF-UHFFFAOYSA-N	191.186	0.800	0	40	ACAB	
CCC(=O)[C@@H](C)N	13356386	QFQPULHETHXBCL-SCSAIBSYSA-N	101.149	0.313	0	40	ACAB	
CC1(C)C[C@H](O)C[C@H](O)C1	15880088	LDJFUTSVFHJIAC-KNVOCYPGSA-N	144.214	0.918	0	40	ACAB	
CC(=O)n1ncc2c1CC[C@H](N)C2	16696758	IGPMOUXXZTZMRX-QMMMGPOBSA-N	179.223	0.359	0	40	ACAB	
CC(C)[C@@H](O)C(C)(C)C(=N)N	17484457	VABGUTBSIGXPCE-ZCFIWIBFSA-N	158.245	0.965	0	40	ACAB	
O=C(NCCO)c1cccs1	19780723	PAFNNSFZSJSSEY-UHFFFAOYSA-N	171.221	0.470	0	40	ACAB	
Nc1ccc(-n2cccn2)cn1	19868833	AMVJVIUMELWNLT-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	in-vitro
C[C@H]1CNC[C@H](CC(=O)O)C1	21986789	CZAGFABDQYANOX-RQJHMYQMSA-N	157.213	0.707	0	40	ACAB	
COc1cc(O)ccc1OCCN	22048369	ZJWDKSXPRPBBIJ-UHFFFAOYSA-N	183.207	0.738	0	40	ACAB	in-vitro
CC[C@H]1CN[C@H](CC)CN1	32219262	JIAOVIBEPXQRNK-OCAPTIKFSA-N	142.246	0.736	0	40	ACAB	in-vitro
CC(=O)N[C@@H](C)OC(C)C	34247325	PUMLTXLDRDSMGQ-SSDOTTSWSA-N	145.202	0.894	0	40	ACAB	in-vitro
COC(=O)C[C@@H](C)n1cncn1	35741146	PNKMJUHBEJVIMP-ZCFIWIBFSA-N	169.184	0.402	0	40	ACAB	
CC1(C)CC[C@H](C(=O)O)NC1	39057980	RNCALCQUIUHJEP-ZCFIWIBFSA-N	157.213	0.849	0	40	ACAB	
CC(C)C[C@@H]1N=C(CN)OC1=O	39058811	MWOBPLZDKMCEHI-LURJTMIESA-N	170.212	0.315	0	40	ACAB	
COC(=O)[C@@H]1C[C@H]1C(C)=O	39087390	MSCQZOISCXMNDV-NTSWFWBYSA-N	142.154	0.385	0	40	ACAB	in-vitro
Cn1nnn(-c2cccs2)c1=O	40024919	PKNSQPUIXRAAPJ-UHFFFAOYSA-N	182.208	0.028	0	40	ACAB	
CC(C)n1nccc1NC(=O)CN	42237593	JEUDTZFCBCOHKM-UHFFFAOYSA-N	182.227	0.361	0	40	ACAB	
OC[C@]12CCC[C@H]1CNC2	48056644	ZUGGTKAULOSNOR-JGVFFNPUSA-N	141.214	0.368	0	40	ACAB	
COc1ccc(CC(=O)O)cc1N	61052161	PFRXANWOMDQZHR-UHFFFAOYSA-N	181.191	0.905	0	40	ACAB	
CC(C)C(=O)N1CCCC1=O	66339261	QBCUMIMLCBGPEE-UHFFFAOYSA-N	155.197	0.791	0	40	ACAB	
COC(=O)c1ocnc1C	66345399	KVFDVYINMDSCGE-UHFFFAOYSA-N	141.126	0.770	0	40	ACAB	
CCN(C[C@H]1CCCN1)C(C)=O	79438077	UWPNDGSXNMIWKK-SECBINFHSA-N	170.256	0.607	0	40	ACAB	
CS(=O)(=O)c1cc(N)cc(N)c1	85224104	KVTFOWBVFGINPR-UHFFFAOYSA-N	186.236	0.255	0	40	ACAB	
CCOC(=O)c1cnnc(O)c1	85343211	HKAWEPOKCFXXHI-UHFFFAOYSA-N	168.152	0.359	0	40	ACAB	
CCOc1ccc(-c2nnn[nH]2)cn1	95176423	IAPFVTPAIYXJKB-UHFFFAOYSA-N	191.194	0.660	0	40	ACAB	
COc1cc2c(cn1)CCNC2	95642424	GOKWWIAGEZAFQK-UHFFFAOYSA-N	164.208	0.736	0	40	ACAB	in-vitro
CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)=O)C1=O	95910978	KLBSRSYHIIAQTG-ARDNSNSESA-N	197.234	0.305	0	40	ACAB	in-vitro
CNS(=O)(=O)c1scnc1C	98210556	VQNKLWAOEJPUHF-UHFFFAOYSA-N	192.265	0.360	0	40	ACAB	
C[C@]1(C(=O)C(N)=O)CC1(Cl)Cl	104508229	ZRUTYWGJKZWINV-RXMQYKEDSA-N	196.033	0.625	0	40	ACAB	
CN(C)CCCNCc1ccn(C)n1	112337649	XIXAKCDTIOQBLT-UHFFFAOYSA-N	196.298	0.461	0	40	ACAB	
COC[C@H]1C[C@H](F)CN1	218219195	WKFUQIUEAJAKPK-NTSWFWBYSA-N	133.166	0.333	0	40	ACAB	
COC(CCC(N)=S)OC	228938453	FBKLMYMEHIHHAF-UHFFFAOYSA-N	163.242	0.672	0	40	ACAB	
CC1(C)C[C@H](O)C12COC2	710681239	WRABRMFMSWGVPN-LURJTMIESA-N	142.198	0.794	0	40	ACAB	
Cc1cc(=O)ncn1C	1733143	YYVFIMAAXDJQCD-UHFFFAOYSA-N	124.143	0.089	0	40	ACAB	
CNC(=O)Oc1c(C)occc1=O	1734453	LWWYEHSMJIQLCJ-UHFFFAOYSA-N	183.163	0.666	0	40	ACAB	
C[C@H]1CS[C@H](C)C(=O)N1	1758926	NSTLWQIRFPUZJP-CRCLSJGQSA-N	145.227	0.626	0	40	ACAB	
NCc1ccc(C=O)cc1	2524623	WTOVNDAVEOVZAL-UHFFFAOYSA-N	135.166	0.958	0	40	ACAB	in-vitro
OCc1nncs1	2540099	AKVYYXPCQNRSAM-UHFFFAOYSA-N	116.145	0.030	0	40	ACAB	
NC(=O)c1ccnc(C(F)(F)F)n1	2546980	LBNILUATVOCQRF-UHFFFAOYSA-N	191.112	0.594	0	40	ACAB	in-vitro
O=[P@@H](O)[C@H](O)c1cccnc1	4710012	LAMMWPSTTVZRQF-LURJTMIESA-N	173.108	0.540	0	40	ACAB	
CC[C@H](C)n1c(=O)cc(C)[nH]c1=O	5115085	JXSCGNUFPLOCLH-ZETCQYMHSA-N	182.223	0.816	0	40	ACAB	
COc1cc(C)[nH]n1	5285841	GZWAVQOMDAZDIT-UHFFFAOYSA-N	112.132	0.727	0	40	ACAB	
CCOCc1cnc(C)[nH]c1=O	8617023	AHCYODRJLKUEPX-UHFFFAOYSA-N	168.196	0.615	0	40	ACAB	in-vitro
OCc1cccc(-n2cncn2)c1	12370242	KUSZGGXHHOYFHS-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	in-vitro
CCCc1c(C)nc(N)[nH]c1=O	17039563	RZABCTUCFOWHLG-UHFFFAOYSA-N	167.212	0.613	0	40	ACAB	
Cn1nnnc1NCc1cccs1	22111956	NBXZNHPWXITCRT-UHFFFAOYSA-N	195.251	0.884	0	40	ACAB	
O=c1[nH]ccc2c1CNCC2	24624527	VMEJNHWPMWSWRE-UHFFFAOYSA-N	150.181	0.021	0	40	ACAB	in-vitro
CC(C)N(Cc1ccco1)C(=O)CN	32009361	BHJSBXSGGYSJAX-UHFFFAOYSA-N	196.250	0.975	0	40	ACAB	
OCc1nnnn1-c1ccccc1	34155592	ACKJYBUCEWZWOG-UHFFFAOYSA-N	176.179	0.155	0	40	ACAB	in-vitro
COCC[C@@H]1CCOC1=O	34253226	LMGMJSPRCREGSD-ZCFIWIBFSA-N	144.170	0.586	0	40	ACAB	
NC(=O)[C@@H]1COc2ccccc2C1	36962830	DBBBCNGRBMIAEJ-QMMMGPOBSA-N	177.203	0.723	0	40	ACAB	
CCOC(=O)[C@H]1CC=CC[C@H]1N	38881897	PTXUIEXYXGXMEU-JGVFFNPUSA-N	169.224	0.843	0	40	ACAB	
Cn1ccc2c1C(=O)NCCC2=O	38949841	QCNQUCLPAAQEIX-UHFFFAOYSA-N	178.191	0.341	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCn2cncc2C1	39082231	JIASDMFGYACABF-ZCFIWIBFSA-N	166.180	0.530	0	40	ACAB	in-vitro
Oc1nnc([C@@H]2CCCNC2)o1	40823030	NTFXRFLZPDTOPZ-RXMQYKEDSA-N	169.184	0.242	0	40	ACAB	in-vitro
CN(C(=O)CCN)C(C)(C)C	41167481	HXSGYNFFBSWCTQ-UHFFFAOYSA-N	158.245	0.592	0	40	ACAB	
CCCN1CCc2nc(N)ncc2C1	49474154	AMHKSOLIVJBBRT-UHFFFAOYSA-N	192.266	0.827	0	40	ACAB	
COC[C@@](C)(OC)C(=O)O	53198654	HNADYULRAQUUDI-ZCFIWIBFSA-N	148.158	0.123	0	40	ACAB	
NCC(=O)c1ccc2c(c1)OCCO2	53278232	GWXMOWOUOXOCLW-UHFFFAOYSA-N	193.202	0.599	0	40	ACAB	
CCCNC(=O)COC	70186786	CVAIVGIVFCRXML-UHFFFAOYSA-N	131.175	0.159	0	40	ACAB	
CN1CCC([C@@H]2CCNC2)CC1	70627645	SCIGNRJWFLJIEM-SNVBAGLBSA-N	168.284	0.938	0	40	ACAB	
CC[C@H](O)[C@H](N)C(C)C	72208934	NCVQJHWZYWTJHX-NKWVEPMBSA-N	131.219	0.741	0	40	ACAB	
COc1nc(C)c(C(=O)O)c(C)n1	77032134	SHMZNFNWKYQOFV-UHFFFAOYSA-N	182.179	0.800	0	40	ACAB	
Cc1nnccc1N	79720199	JFCCKHKTRIBJEM-UHFFFAOYSA-N	109.132	0.367	0	40	ACAB	in-vitro
O[C@H]1CCNCC12CCC2	82409917	SSQZBCHWYBTUCV-ZETCQYMHSA-N	141.214	0.511	0	40	ACAB	
CN1C(=O)Cc2c(N)cccc21	82850464	QRBNVRAJAJBCBK-UHFFFAOYSA-N	162.192	0.788	0	40	ACAB	
CC(C)(C)[C@@H]1CNC(=O)CN1	84427087	JECVQBOCKVTYIS-LURJTMIESA-N	156.229	0.121	0	40	ACAB	
CC(C)(C)OC(=O)[C@](C)(O)CN	85231751	SDTIYVJWKYSYDC-MRVPVSSYSA-N	175.228	0.038	0	40	ACAB	in-vitro
COC[C@H](C)[C@H](C)C(=O)O	86338188	PQXKPGWZKMRBFU-WDSKDSINSA-N	146.186	0.990	0	40	ACAB	in-vitro
CSCCON	88189841	WAQMADQIOCFJRY-UHFFFAOYSA-N	107.178	0.240	0	40	ACAB	in-vitro
Cc1nccnc1O[C@@H]1CCCNC1	95069455	KPBBZBUZFKIRMV-SECBINFHSA-N	193.250	0.916	0	40	ACAB	
COC(=O)c1ccc(OC)nc1C=O	96511182	YMOXPWKFDARZKZ-UHFFFAOYSA-N	195.174	0.689	0	40	ACAB	
O=C1CC[C@@H]2C[C@@H]12	100489545	HFCMQKFXCMZZMZ-RFZPGFLSSA-N	96.129	0.985	0	40	ACAB	
O=C1NCCCNC12CCCCC2	103016436	CONIBCCYTPEFEO-UHFFFAOYSA-N	182.267	0.799	0	40	ACAB	
CCOc1cc(C(=O)O)n[nH]1	104517494	XJEVZVWMLSOJJV-UHFFFAOYSA-N	156.141	0.507	0	40	ACAB	in-vitro
CCOCCN1C[C@@H](O)C[C@@H]1C	217872011	DAFHFLFCRGMSHN-IUCAKERBSA-N	173.256	0.478	0	40	ACAB	
C[C@@H]1C[C@@H](CN)CCN1	217879765	KAYRFWPPZRXSPK-RQJHMYQMSA-N	128.219	0.333	0	40	ACAB	
COc1cc(OC)c(O)c(OC)n1	409421767	BPTKUQIOXPOLRC-UHFFFAOYSA-N	185.179	0.813	0	40	ACAB	
CCOC[C@@H]1CNC[C@H]1C	409425704	BCJITSNKJKCFIS-SFYZADRCSA-N	143.230	0.878	0	40	ACAB	
CCOC(=O)[C@H]1C=NCCS1	575447526	SXVXWXLLLRKSTK-ZCFIWIBFSA-N	173.237	0.736	0	40	ACAB	
N[C@@H]1COC[C@@H]1Oc1ccc(F)cn1	585653119	AEADOIALHAXWAY-SFYZADRCSA-N	198.197	0.326	0	40	ACAB	
O=C(O)C[C@@H](C(=O)O)[C@@H]1CCCO1	35479	YPTJQLHSRLXMCY-RITPCOANSA-N	188.179	0.341	0	40	ACAB	
Cc1nn(C)c2c1NC(=O)CS2	1728076	TVNQKWOUDNXVBS-UHFFFAOYSA-N	183.236	0.773	0	40	ACAB	in-vitro
CCOCCCn1cncc1CO	2526908	KSSLQCRAAHDOGG-UHFFFAOYSA-N	184.239	0.802	0	40	ACAB	
NC[C@H](O)c1ccccc1O	6095453	NAMWREVXAKBGFY-QMMMGPOBSA-N	153.181	0.384	0	40	ACAB	in-vitro
CC[C@H](C)NCCN	19370461	WXBCLRGRESBFRV-LURJTMIESA-N	116.208	0.333	0	40	ACAB	
CC[C@H](C)NCCC(N)=O	19736854	KWJYYZUWOIHOIE-LURJTMIESA-N	144.218	0.250	0	40	ACAB	
CNCCCNC(C)(C)C	19736951	HMZPFQIVMODIQI-UHFFFAOYSA-N	144.262	0.984	0	40	ACAB	
C[C@@H]1CCCCN1CCO	19785889	DUAIISPCCJPFDG-MRVPVSSYSA-N	143.230	0.853	0	40	ACAB	in-vitro
NCCc1nc(-c2ccncc2)no1	20216370	OEFNLDMRTAUREG-UHFFFAOYSA-N	190.206	0.633	0	40	ACAB	in-vitro
CC(C)CN1CC[C@H](N)C1	22942094	VYADNUJXDLIYRM-QMMMGPOBSA-N	142.246	0.675	0	40	ACAB	
COC(=O)/C=C/N(C)C	33843330	MVPDNJQLPITPIX-SNAWJCMRSA-N	129.159	0.235	0	40	ACAB	
C[C@H]1O[C@H](O)[C@@H]2OC(C)(C)O[C@H]12	34164685	GWCMBFPHOUQTAT-GBNDHIKLSA-N	174.196	0.244	0	40	ACAB	
CC[C@@H]1C[C@@H](C(C)=O)C(=O)O1	34617767	KRCFMTREVNAMCY-RQJHMYQMSA-N	156.181	0.917	0	40	ACAB	
C[C@@H](C1CC1)N1C(=O)C=CC1=O	35733760	QOYHKRNBTUYMMM-LURJTMIESA-N	165.192	0.710	0	40	ACAB	in-vitro
CN1C(=O)COc2ccc(O)cc21	36259928	NNZIZOBBWNBCSX-UHFFFAOYSA-N	179.175	0.747	0	40	ACAB	
NS(=O)(=O)c1ccc2c(c1)NCC2	39054561	AUFPJJBLZNNTNR-UHFFFAOYSA-N	198.247	0.302	0	40	ACAB	in-vitro
COC(=O)[C@H]1CC[C@@H](CO)C1	39646261	QFZTZFHLMOJRBN-RQJHMYQMSA-N	158.197	0.568	0	40	ACAB	
CC(C)NC(=O)N1CCC[C@H](N)C1	41028699	SVDLSVYPMDRYMR-QMMMGPOBSA-N	185.271	0.528	0	40	ACAB	
CC[C@H](N)c1nnc[nH]1	42041082	JVRJGKGIUIZPDE-BYPYZUCNSA-N	126.163	0.215	0	40	ACAB	in-vitro
CCC(=O)NC[C@H]1CCN(C2CC2)C1	48366141	HBVYPYWNGFSULQ-SECBINFHSA-N	196.294	0.997	0	40	ACAB	
N[C@H]1CCN(c2ncccc2F)C1	54701038	JYGCHOOXGOBFDS-ZETCQYMHSA-N	181.214	0.758	0	40	ACAB	in-vitro
CSC[C@@H](N)CCO	68577422	KLZAYMUKQIJPJV-YFKPBYRVSA-N	135.232	0.059	0	40	ACAB	in-vitro
Nc1cnc(N)c(F)c1	71255993	BHHJFNBTTPSMHY-UHFFFAOYSA-N	127.122	0.385	0	40	ACAB	
CN(C)C1([C@@H](CN)CO)CCCC1	72210384	GCLFZCXQOKVMLX-VIFPVBQESA-N	186.299	0.428	0	40	ACAB	
CC(=O)N1CCO[C@H](C)[C@H]1C	74835081	LQFONBWEVQJMTP-RNFRBKRXSA-N	157.213	0.642	0	40	ACAB	
Oc1nncc2c[nH]nc12	75109309	QICFIUZWDPJRQF-UHFFFAOYSA-N	136.114	0.059	0	40	ACAB	in-vitro
CC[C@H]1NCC[C@@H]1C(=O)O	75421772	PXLUEXMNBAAHQI-NTSWFWBYSA-N	143.186	0.459	0	40	ACAB	in-vitro
CC[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1N	82164647	FQPREEGHKKSYCL-SCZZXKLOSA-N	196.294	0.982	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCC(=O)N2CCC[C@H]12	82394433	LFGIUWXFBPKTOS-RNFRBKRXSA-N	183.207	0.472	0	40	ACAB	
O[C@H](Cn1ccnc1)C(F)(F)F	82680369	HPXDNDMIZLIWCN-RXMQYKEDSA-N	180.129	0.806	0	40	ACAB	
CC(=O)c1cn2cccnc2n1	87546362	JRBFQWRJVATVIN-UHFFFAOYSA-N	161.164	0.932	0	40	ACAB	in-vitro
Cc1cccc(CO)c1OCC(=O)O	95094786	OOIZDFWWGGQKMA-UHFFFAOYSA-N	196.202	0.951	0	40	ACAB	
Cc1nc(NN)ccc1F	95830501	HMVGQVBFUMIYJS-UHFFFAOYSA-N	141.149	0.815	0	40	ACAB	
NCc1ccnc(OCC2CC2)n1	98214049	OOICFWJTWUCXQN-UHFFFAOYSA-N	179.223	0.724	0	40	ACAB	
C[C@H]1C[C@@H](N)C1	100089510	GNHDRVDLNQEOPA-URHBZAFASA-N	85.150	0.744	0	40	ACAB	
NN[C@H]1C[C@H]2CC[C@H]1C2	100471107	LVNOTBRXUIUZQB-ACZMJKKPSA-N	126.203	0.638	0	40	ACAB	in-vitro
NC[C@H](F)CF	107264817	OLGCLBPVJWYHMU-GSVOUGTGSA-N	95.092	0.253	0	40	ACAB	
O=C(O)[C@@H]1CCc2ccnn21	115353148	KYIWIJNZZQIZJL-LURJTMIESA-N	152.153	0.455	0	40	ACAB	
CCNC(=O)[C@@H](C)[C@H]1CCCCN1	217523698	ADHCVDQYUDYDIB-DTWKUNHWSA-N	184.283	0.901	0	40	ACAB	
CN(C)CCNc1ccncc1CN	217525469	UJOVECUXMBYGSS-UHFFFAOYSA-N	194.282	0.514	0	40	ACAB	
CCOC(=O)c1cccc2ncnn12	225935322	FGSAGMALZLJJSD-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	
CN1CCN(C[C@@H]2CCCCO2)CC1	306824884	VIZBTUCZSONBFW-NSHDSACASA-N	198.310	0.803	0	40	ACAB	
O=C(O)[C@@H](O)[C@H](O)c1ccccc1	167492	BNOUUNAFHCJIJD-SFYZADRCSA-N	182.175	0.166	0	40	ACAB	in-man
O=C1N=C(N2CCOCC2)CS1	244586	QCPLANAWQHMCFS-UHFFFAOYSA-N	186.236	0.584	0	40	ACAB	
O=C1CCC(=O)N2CCCCN12	1623840	RRDKWTABYARDHG-UHFFFAOYSA-N	168.196	0.146	0	40	ACAB	
Nc1ccc(O)c(=O)cc1	1736104	SJJUTRFFONLOHZ-UHFFFAOYSA-N	137.138	0.335	0	40	ACAB	
Cc1cc(-c2cc(O)n[nH]2)n(C)n1	2537046	SYEJSVQQRXYJPL-UHFFFAOYSA-N	178.195	0.824	0	40	ACAB	
O=S1(=O)CCC=C1Cl	3865976	GOFJEUGVRXSVIH-UHFFFAOYSA-N	152.602	0.885	0	40	ACAB	
O=C(O)CCN1CCC[C@@H](CO)C1	4384340	APRMLBQVNDDKNP-MRVPVSSYSA-N	187.239	0.165	0	40	ACAB	
CC[C@@]1(C)OC(=O)C[C@H]1C(=O)O	14000592	BDBXSROXDJGCEC-YLWLKBPMSA-N	172.180	0.803	0	40	ACAB	in-vitro
CC(C)(C)n1nnnc1N	17105068	FJBIEXNUZHJZSK-UHFFFAOYSA-N	141.178	0.010	0	40	ACAB	
NCCNC(=O)C1CCCCC1	20223995	QAAZOUGPFRWASO-UHFFFAOYSA-N	170.256	0.642	0	40	ACAB	in-vitro
O=C(O)[C@@H](NCCO)c1ccccc1	31773432	FWICIDMPLGQWOZ-VIFPVBQESA-N	195.218	0.394	0	40	ACAB	
CC(C)(O)CN1CCOCC1	32005914	ZSEWEPXSQOWOAQ-UHFFFAOYSA-N	159.229	0.090	0	40	ACAB	
COCC[C@@H](C)C(=O)O	34319316	AJZOYSGAEPJFKH-RXMQYKEDSA-N	132.159	0.744	0	40	ACAB	in-vitro
COCCCNC[C@@H](C)C(=O)OC	35133533	BQIHRRHEULGBDN-MRVPVSSYSA-N	189.255	0.422	0	40	ACAB	
CC(C)N1CCC[C@@H]1C(=O)O	35300808	CKPAOPWAVKSUPQ-SSDOTTSWSA-N	157.213	0.944	0	40	ACAB	
O=C(OCCO)[C@@H]1C[C@@H]2C=C[C@H]1C2	36377984	PHSXOZKMZYKHLY-HRDYMLBCSA-N	182.219	0.734	0	40	ACAB	
C[C@H](N)C(=O)N(C)Cc1cccnc1	36771592	OPKKDFVVUPOQHU-QMMMGPOBSA-N	193.250	0.387	0	40	ACAB	
O=C1C[C@@H](C(F)(F)F)N1	38540178	QPVHHOHJONKYIO-REOHCLBHSA-N	139.076	0.437	0	40	ACAB	
CCOC(=O)C12CC1C2	39319571	FGTIQKGKVZKRJL-UHFFFAOYSA-N	126.155	0.960	0	40	ACAB	
Nc1nc(Cl)ncc1C(=O)O	40435021	WANKDJMLEJFSMC-UHFFFAOYSA-N	173.559	0.410	0	40	ACAB	
Cc1cnc2c(c1)CC(=O)N2	44712670	WLLXKYBSJUMKII-UHFFFAOYSA-N	148.165	0.885	0	40	ACAB	
Cc1ccc(C2=NNC(N)=NN2)cc1	49474215	RKQBQBXZENTLLO-UHFFFAOYSA-N	189.222	0.079	0	40	ACAB	
CC[C@@H](C)[C@@H](N)CC(=O)OC	51690065	KSOJIFJZDIQTQN-RQJHMYQMSA-N	159.229	0.923	0	40	ACAB	
CCCC(=O)N1CCN[C@@H](C)C1	62566482	FDUVCRHFMMTGOH-QMMMGPOBSA-N	170.256	0.607	0	40	ACAB	
O[C@H]1CO[C@H]1c1nccs1	73632195	DNJOGYIBYIJGCC-CRCLSJGQSA-N	157.194	0.575	0	40	ACAB	
Nc1cnn(-c2ncccc2Cl)n1	74242941	KTWKWBMRCSNGGD-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
OC[C@@]1(O)CCOc2cccnc21	75629400	GUDCDFDMUCDACA-VIFPVBQESA-N	181.191	0.044	0	40	ACAB	
CNS(=O)(=O)C(C)(C)C	77260640	DTDZACLCPOMJSU-UHFFFAOYSA-N	151.231	0.334	0	40	ACAB	
CC(=O)N(C1CC1)[C@@H]1CCNC1	79438182	FDYLUVNHXYRWKZ-SECBINFHSA-N	168.240	0.359	0	40	ACAB	
C[C@H]1NC(C)(C)COC1=O	96300542	ZBBCNJMMSOJLTH-RXMQYKEDSA-N	143.186	0.300	0	40	ACAB	in-vitro
O=C1CC(c2ccncc2)=NN1	100102700	VUAAYTSNTDGEQZ-UHFFFAOYSA-N	161.164	0.306	0	40	ACAB	
[O-][n+]1cnc(Cl)c2[nH]cnc21	100257340	SMGMVEMJQZNKLC-UHFFFAOYSA-N	170.559	0.245	0	40	ACAB	
O=C1C[C@@H]2C=C[C@@H]2N1	104608506	PQGTYLNFBMJQLG-WHFBIAKZSA-N	109.128	0.061	0	40	ACAB	
O=C(O)C(F)(F)c1ncc(F)cn1	113226928	NSWZNVGVZANETB-UHFFFAOYSA-N	192.096	0.792	0	40	ACAB	
CCOC(=O)c1[nH]cnc(=O)c1CC	204769442	YJAWAYQXMXPZFY-UHFFFAOYSA-N	196.206	0.509	0	40	ACAB	
O=C1C[C@H](C(F)(F)F)[C@H](C(=O)O)O1	218263472	DMBZGJYVKQUYMM-ZAFYKAAXSA-N	198.096	0.565	0	40	ACAB	
CCOC(=O)[C@@]1(C(N)=O)C[C@]1(C)CC	256051650	KAPLRLOFKOGGDD-UWVGGRQHSA-N	199.250	0.841	0	40	ACAB	
CCN(CC)Cc1cc(N)nn1C	408715978	HJZFLAKFROCTQD-UHFFFAOYSA-N	182.271	0.844	0	40	ACAB	
O=C(N[C@@H]1CC[C@@H]1O)c1ccncc1	585297592	HBIHKQSPGHSNTC-BDAKNGLRSA-N	192.218	0.335	0	40	ACAB	
CC1(C)[C@@H](N)C2CCN1CC2	606303203	NYVYKDKLJTYRFP-QMMMGPOBSA-N	154.257	0.818	0	40	ACAB	
C1CN(C23CC(C2)C3)CCN1	669370330	FVGWKOUTWIUQRL-UHFFFAOYSA-N	152.241	0.444	0	40	ACAB	
CC(=O)n1nc(-c2ccco2)nc1N	215373	VNYCGSCCPASPPO-UHFFFAOYSA-N	192.178	0.780	0	40	ACAB	
COC(=O)/C(=C\Cl)NC(C)=O	1558241	ZRKWYVBZXVWMGX-HWKANZROSA-N	177.587	0.376	0	40	ACAB	
N[C@@H](C(=O)O)C1=CCCC1	1580449	IBKAAQVFRPAZHK-ZCFIWIBFSA-N	141.170	0.509	0	40	ACAB	
Cc1c(N)cc(N)cc1N	1686879	YYDRNPOEMZZTPM-UHFFFAOYSA-N	137.186	0.742	0	40	ACAB	in-vitro
Cc1cc(C)nc(N[C@H](C)C(=O)O)n1	1907104	FNZKPOPRRBXSAY-SSDOTTSWSA-N	195.222	0.978	0	40	ACAB	
CNCCCNC(=O)c1ccccn1	2212863	KTCLJYAMKRNDDH-UHFFFAOYSA-N	193.250	0.421	0	40	ACAB	
CC(=O)N1CC(=O)Nc2ccccc21	3881010	ZCJDYYGRHCAYGS-UHFFFAOYSA-N	190.202	0.992	0	40	ACAB	in-vitro
COC(=O)/C=C(\Cl)C(=O)OC	4403460	VYXGXXYXSAMWBM-ARJAWSKDSA-N	178.571	0.455	0	40	ACAB	
Cc1sc(N)nc1O	13822639	QBPZNHKHMOLXFR-UHFFFAOYSA-N	130.172	0.739	0	40	ACAB	in-vitro
OC1C[C@@H]2C[C@@H]2C1	16698377	YKXMZSYOSBDLMM-XEAPYIEGSA-N	98.145	0.777	0	40	ACAB	
COc1ccc(CNN)cc1OC	19168170	SHPDODKNJXUWPF-UHFFFAOYSA-N	182.223	0.667	0	40	ACAB	in-vitro
Cc1nc(CN)c[nH]1	20441502	CVGDNOXAJIGIFQ-UHFFFAOYSA-N	111.148	0.177	0	40	ACAB	
C[C@H]1CC[C@@H]2NCCN[C@@H]2C1	22579474	GMSZNXUWXJEGNT-XHNCKOQMSA-N	154.257	0.736	0	40	ACAB	
O[C@@]1(C2CC2)CCCNC1	23789549	ZZJORLBUBHWXOH-QMMMGPOBSA-N	141.214	0.511	0	40	ACAB	
COc1ccc([C@@H](CN)C(=O)O)cc1	26895640	CARIUONFSONQNP-SECBINFHSA-N	195.218	0.822	0	40	ACAB	
CC[C@H]1CNCCCN1CO	34928993	PLZUGWABZWSKMK-QMMMGPOBSA-N	158.245	0.010	0	40	ACAB	
C[C@H]1CN(C(=O)C(C)(C)C)CCN1	39114477	XCVMVRBLFPBDIN-QMMMGPOBSA-N	184.283	0.853	0	40	ACAB	
COCCN(C)C[C@@H]1CCCN1	42460228	RNVVBOHNENATDV-VIFPVBQESA-N	172.272	0.317	0	40	ACAB	in-vitro
CC(C)n1cc(CN)nn1	50224556	MLGQMJALMNGPSR-UHFFFAOYSA-N	140.190	0.318	0	40	ACAB	in-vitro
CCc1nnc2n1C[C@H](N)CC2	57217673	LDICHKCDDISACA-ZCFIWIBFSA-N	166.228	0.114	0	40	ACAB	in-vitro
CCN1C[C@@H](C)NC[C@@H]1C	62566243	QNTATFFRXJXEKI-SFYZADRCSA-N	142.246	0.689	0	40	ACAB	in-vitro
C=CC(=O)N1CCC[C@@](C)(C(=O)O)C1	62869267	SRAPXJAKYINKGF-SNVBAGLBSA-N	197.234	0.886	0	40	ACAB	
CC[C@@H]1CCN[C@H](CO)C1	69940257	SMYPOQPVFOAJQJ-SFYZADRCSA-N	143.230	0.757	0	40	ACAB	
Cc1cncc(S(N)(=O)=O)c1	71255710	HQCLBZBRCMPULO-UHFFFAOYSA-N	172.209	0.037	0	40	ACAB	
C[C@H]1CN(Cc2cccnc2)CCN1	71505993	AOODYKYCBCADEQ-JTQLQIEISA-N	191.278	0.875	0	40	ACAB	
CC(C)[C@H]1COCC1=O	76572109	KXHQTYQBODMDRE-ZCFIWIBFSA-N	128.171	0.858	0	40	ACAB	
CNCC(=O)NCCC(C)(C)C	77265072	PAASHEFVNAJYGW-UHFFFAOYSA-N	172.272	0.758	0	40	ACAB	
O=C([C@@H]1CCCNC1)n1ccnc1	82259443	QKQVOLHGGCTGMO-MRVPVSSYSA-N	179.223	0.523	0	40	ACAB	
Cn1c(C(=O)O)nc2cc(N)ccc21	82389740	DYGMBRWRGYBSIG-UHFFFAOYSA-N	191.190	0.854	0	40	ACAB	
CCn1cc(N)c(C(=O)NC2CC2)n1	83745507	FOOQFJVKNFTSJF-UHFFFAOYSA-N	194.238	0.377	0	40	ACAB	
Cc1ccc(NC(=O)CN)c(C)n1	87152324	UOACTOOYKCPZFC-UHFFFAOYSA-N	179.223	0.596	0	40	ACAB	
O=C1CC2(C1)CC(CO)(CO)C2	96528021	HTYMTEACMMPRRZ-UHFFFAOYSA-N	170.208	0.101	0	40	ACAB	
O=C(O)Cn1cnc(C2CC2)cc1=O	96530991	QIJIJAHRYVAAPN-UHFFFAOYSA-N	194.190	0.205	0	40	ACAB	
CC(C)Oc1nccc(CN)n1	98214035	IKABMLSATSMTCO-UHFFFAOYSA-N	167.212	0.723	0	40	ACAB	
OC[C@@H]1CCc2[nH]ncc2C1	104396814	UWAPRLRCJWSGAU-ZCFIWIBFSA-N	152.197	0.507	0	40	ACAB	
N[C@H]1CC12CC2	104596292	TYUSITBZTFHUJR-BYPYZUCNSA-N	83.134	0.498	0	40	ACAB	in-vitro
C[C@@H]1COCC[C@H]1CN	107395960	NJEBROTUBZVEGR-RQJHMYQMSA-N	129.203	0.618	0	40	ACAB	in-vitro
CNC(=O)[C@]12CC[C@H](C[C@@H]1O)C2(C)C	108624986	CGAYPKCQMAMDCV-FYBVGQRMSA-N	197.278	0.920	0	40	ACAB	
C[C@H]1CCCC[C@H]1NC(=O)C(N)=O	170314657	XNUXJNOUJDNCQZ-NKWVEPMBSA-N	184.239	0.167	0	40	ACAB	
C[C@H]1CCN(C)C(=O)[C@H]1CN	217544629	SXOHBDSYPJAUSG-BQBZGAKWSA-N	156.229	0.060	0	40	ACAB	
O=C(O)[C@H]1CCN[C@H]2CCC[C@@H]21	225673061	KARONYXSIZOSBJ-CSMHCCOUSA-N	169.224	0.849	0	40	ACAB	
CCOc1c(CC(=O)O)c(C)nn1C	225792487	HBCAALVXZOKZFR-UHFFFAOYSA-N	198.222	0.754	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H](O)CS1	225799815	VXGCPJFGVCOKBU-UHNVWZDZSA-N	162.210	0.328	0	40	ACAB	
CCOC(=O)[C@@]1(C(N)=O)C[C@@]1(C)CC	256051652	KAPLRLOFKOGGDD-ZJUUUORDSA-N	199.250	0.841	0	40	ACAB	
O[C@@H]1CCCO[C@@H]1C1CCNCC1	306120430	MNCMWTZVSKXVBW-NXEZZACHSA-N	185.267	0.526	0	40	ACAB	
CCCc1nnc(S(=O)(=O)O)o1	408712123	PNLINNPSNXYUOO-UHFFFAOYSA-N	192.196	0.269	0	40	ACAB	
CCCn1ncc(N)c1C(=O)NCC	685936176	IVBHKDZVVSKVAP-UHFFFAOYSA-N	196.254	0.625	0	40	ACAB	
COC(=O)C1(OC)CCC(O)CC1	1857523273	KXOFQAXLURRKKB-UHFFFAOYSA-N	188.223	0.480	0	40	ACAB	
COC(=O)[C@H]1C[C@@]1(C)C(=O)OC	160362	NDRULFBEMISCLM-SVGQVSJJSA-N	172.180	0.359	0	40	ACAB	
C[C@]1(NO)CCCC[C@H]1NO	1250529	LFYKXRUWRYGPSS-RQJHMYQMSA-N	160.217	0.645	0	40	ACAB	
C[C@]1(c2ccsc2)NC(=O)NC1=O	1701423	PUTWZZJHSOQALV-MRVPVSSYSA-N	196.231	0.803	0	40	ACAB	in-vitro
CC(C)(C)C(=O)N1CCN(N=O)CC1	4099460	PQFQRQZJMVEWSP-UHFFFAOYSA-N	199.254	0.858	0	40	ACAB	
CNCc1cc(COC)[nH]n1	4344215	LPVYZFDYHWFLKA-UHFFFAOYSA-N	155.201	0.276	0	40	ACAB	
O=S1(=O)C[C@H]2C=C[C@H]2C1	5157129	AOTYWRMIFZIYNX-OLQVQODUSA-N	144.195	0.217	0	40	ACAB	
CC1(C)SC(N)=NC1=O	5459811	IDALNGXBOPPKGA-UHFFFAOYSA-N	144.199	0.353	0	40	ACAB	in-vitro
CC(C)N[C@H]1CCS(=O)(=O)C1	8803678	KWEAOWRIBUGWDC-ZETCQYMHSA-N	177.269	0.172	0	40	ACAB	
CCN(CC)C(=O)CCCN	11755437	UUTNMBJRQVMERG-UHFFFAOYSA-N	158.245	0.594	0	40	ACAB	in-vitro
CC1=CS[C@@H]2NC(=O)NC(=O)[C@@H]12	11919406	FKIVEMWRSUTCIR-XINAWCOVSA-N	184.220	0.419	0	40	ACAB	
O=C1C=CC(=O)N1c1cccc(O)c1	19767074	YWODHBPFOGXUFX-UHFFFAOYSA-N	189.170	0.822	0	40	ACAB	in-vitro
NC(=O)/C=C/c1ccc(O)cc1	20216329	DSMLJOHWFORNLY-ZZXKWVIFSA-N	163.176	0.891	0	40	ACAB	biogenic
O=C1CNCc2ccccc21	20975172	WPZUNTXIHOUGEN-UHFFFAOYSA-N	147.177	0.973	0	40	ACAB	in-vitro
CCNOC	34414055	DGEIIMKQJPHIDZ-UHFFFAOYSA-N	75.111	0.157	0	40	ACAB	in-vitro
NC[C@@H](N1CCOCC1)C(F)(F)F	34759562	GGAVBXTWKBKIFE-ZCFIWIBFSA-N	198.188	0.208	0	40	ACAB	in-vitro
N=C(N)c1ccc(C(=O)O)c(F)c1	38803771	KDIIYJQRFVKANU-UHFFFAOYSA-N	182.154	0.808	0	40	ACAB	
C1CN([C@H]2CCN(C3CC3)C2)CCN1	44678638	AYIXDYPZKGHWCD-NSHDSACASA-N	195.310	0.128	0	40	ACAB	
CC(C)c1ncc(N)c(C(N)=O)n1	50700093	ONFALOQKYMONOR-UHFFFAOYSA-N	180.211	0.281	0	40	ACAB	
O=C(O)C1(CO)CCCC1	58517542	BNMVXBPRKNYEBI-UHFFFAOYSA-N	144.170	0.624	0	40	ACAB	
O=C(C1CCC1)N1CC[C@H](O)C1	61704259	FJMGYBCWBAKQLZ-QMMMGPOBSA-N	169.224	0.380	0	40	ACAB	
O=C(O)c1nc(Br)c[nH]1	71974034	ZLWMWGLWSFVWIW-UHFFFAOYSA-N	190.984	0.870	0	40	ACAB	
CN(C)c1cccc(F)c1C(N)=O	75847320	OOCPQLDZKZSIEG-UHFFFAOYSA-N	182.198	0.991	0	40	ACAB	
C[C@@H](CCN)[S@](C)=O	78210795	ZFDQZKLMDYFXPU-YLWLKBPMSA-N	135.232	0.102	0	40	ACAB	in-vitro
CC(=O)N1CC[C@@H](N)[C@@H](C)C1	82164684	UPEWNNQEXBGTAZ-POYBYMJQSA-N	156.229	0.202	0	40	ACAB	in-vitro
COc1cnc2c(c1)CCNC2	84309125	RTTLKUAYDCBKKA-UHFFFAOYSA-N	164.208	0.736	0	40	ACAB	
Cc1ncccc1NC(=O)[C@H](C)N	85727867	ZGFQDCVGSLTQHZ-LURJTMIESA-N	179.223	0.676	0	40	ACAB	
Cn1ccnc1COCC(=O)O	88189307	XMFBUONCRPWWSU-UHFFFAOYSA-N	170.168	0.021	0	40	ACAB	in-vitro
N=C(N)c1cnc2ccc(F)cn12	89201917	AWGIXVPDSDMNPK-UHFFFAOYSA-N	178.170	0.757	0	40	ACAB	
O=c1cc2c(c[nH]1)CNCC2	91692036	LHHKETSCNHQSTA-UHFFFAOYSA-N	150.181	0.021	0	40	ACAB	in-vitro
O=C1N[C@@H]2CC[C@H]2O1	95347555	SWPHEDFPEADJIA-QWWZWVQMSA-N	113.116	0.257	0	40	ACAB	
COCCOc1nn(C)cc1N	95836588	NRTSLSMJVKEJRL-UHFFFAOYSA-N	171.200	0.028	0	40	ACAB	
O=C(O)c1ccnc2[nH]c(O)nc12	98210052	GHJRWWNBBBLJQO-UHFFFAOYSA-N	179.135	0.362	0	40	ACAB	in-vitro
NC(=O)[C@@H]1CC1(F)F	104585607	VEQGOZCVNSMHRR-REOHCLBHSA-N	121.086	0.127	0	40	ACAB	
COC(=O)[C@]1(C)CC[C@@H](N)C1	107455898	DYXKGUVHXWEDTR-HTRCEHHLSA-N	157.213	0.677	0	40	ACAB	
Cc1ccc(NC(=O)C(N)=O)c(C)c1	170314548	UYUPWJBYJDMLIH-UHFFFAOYSA-N	192.218	0.727	0	40	ACAB	
C[C@@H]1C[C@@H]2CNCC[C@@H]2O1	218705925	XPIMHZZYRMKPNT-PRJMDXOYSA-N	141.214	0.773	0	40	ACAB	
CC1(C)CO[C@@H](CNN)C1	256054908	YHCBKSFFWAKWDQ-ZCFIWIBFSA-N	144.218	0.265	0	40	ACAB	
CN1CC[C@]2(N)C[C@H]2C1	257984996	KCABONSQESUCGT-BQBZGAKWSA-N	126.203	0.039	0	40	ACAB	
O=C(O)c1cc2n(n1)OCCCC2	258839689	WHVADAQFLPIYGB-UHFFFAOYSA-N	182.179	0.346	0	40	ACAB	
CCOC(=O)[C@H]1CNC(C)(C)CO1	260782447	PHHHBCHYYGPJSJ-SSDOTTSWSA-N	187.239	0.317	0	40	ACAB	
COC(=O)COCCCF	260997493	RUIKYKSJMMFKHX-UHFFFAOYSA-N	150.149	0.536	0	40	ACAB	
CON(C)CC[C@@H](C)CCO	1774141577	AZHGKRCLQZNOMU-MRVPVSSYSA-N	161.245	0.888	0	40	ACAB	
O=C(O)[C@@H](CO)Nc1ccccc1	1683191	CXIYBDIJKQJUMN-MRVPVSSYSA-N	181.191	0.544	0	40	ACAB	
CCNC(=O)NC(=O)C(F)(F)F	1805307	PAWGYVVIAFYCOU-UHFFFAOYSA-N	184.117	0.394	0	40	ACAB	
CCC[C@]1(C)NC(=O)NC1=O	2045937	PKNHTHSRIYDDOC-ZETCQYMHSA-N	156.185	0.385	0	40	ACAB	in-vitro
CCc1c(O)nc2nncn2c1O	2432186	HSIYYXKYQGWEPN-UHFFFAOYSA-N	180.167	0.098	0	40	ACAB	
N=C(N)Cc1ccc(CCN)cc1	2599206	DYZFQWBNHNQWPE-UHFFFAOYSA-N	177.251	0.666	0	40	ACAB	
O[C@@H]1CO[C@@]2(CCCCO2)[C@H](O)C1	3845443	RFLIXNYJMWZEMM-YIZRAAEISA-N	188.223	0.025	0	40	ACAB	
N[C@H](CCO)c1ccc2c(c1)OCO2	4073035	LRXZDIRVMLNWST-MRVPVSSYSA-N	195.218	0.798	0	40	ACAB	in-vitro
O=C(N[C@H]1CCCC[C@H]1O)C1CC1	6158145	ZHUHARNVVYTXJY-DTWKUNHWSA-N	183.251	0.816	0	40	ACAB	
O=c1[nH]nc(Cl)c2nc[nH]c12	8626636	WNTYNHTVJYHREJ-UHFFFAOYSA-N	170.559	0.300	0	40	ACAB	
C[C@H](OCC1CC1)C(=O)O	19870467	MNKVYIQMSMWXSN-YFKPBYRVSA-N	144.170	0.886	0	40	ACAB	in-vitro
C1CN[C@@H]2CCCN[C@H]2C1	24181300	RQPDLNSKAAOHTF-OCAPTIKFSA-N	140.230	0.490	0	40	ACAB	
N[C@H]1CCN(c2ccccn2)C1	31992586	WGDHXHKTNGOFPW-QMMMGPOBSA-N	163.224	0.619	0	40	ACAB	in-vitro
C[C@@H](N)[C@H]1CCCN1	34343618	KAEAOSROYJPPIZ-PHDIDXHHSA-N	114.192	0.086	0	40	ACAB	in-vitro
COc1ccnc(-n2ccnc2)n1	34413695	MLTSBTVXGJSIOQ-UHFFFAOYSA-N	176.179	0.671	0	40	ACAB	
CCCN1CCC[C@H](O)C1	34467531	AZQRDHDQFFRTTI-QMMMGPOBSA-N	143.230	0.853	0	40	ACAB	in-vitro
CN(CC(=O)O)C1CC1	37081335	UGVCMFJZKJVKMN-UHFFFAOYSA-N	129.159	0.165	0	40	ACAB	in-vitro
COc1c[nH]c(C)cc1=O	38321622	YWTABUOSSFWBME-UHFFFAOYSA-N	139.154	0.692	0	40	ACAB	
CC[C@H](C)ON	39038026	BTDJBRGJZKLTSD-BYPYZUCNSA-N	89.138	0.675	0	40	ACAB	in-vitro
C[C@H]1CNCCN1C1CCC1	39135204	VEPASEYGWRUBSU-QMMMGPOBSA-N	154.257	0.833	0	40	ACAB	
CCC(=O)O[C@@H]1CCCNC1	42768930	KTCIOPXDXBUFRG-SSDOTTSWSA-N	157.213	0.692	0	40	ACAB	
CC[C@@H]1C[C@H](C)C(=O)N1	60162004	ATOHDTBQPJZGGA-NTSWFWBYSA-N	127.187	0.921	0	40	ACAB	in-vitro
CCN1CCCN[C@H](C)C1	62566266	LGNIAGRSQCMQNR-MRVPVSSYSA-N	142.246	0.690	0	40	ACAB	
O[C@H]1CCOC2(CCNCC2)C1	66323542	LDDNCHISFWVZQK-QMMMGPOBSA-N	171.240	0.280	0	40	ACAB	in-vitro
COC[C@@H](O)C1CC1	68910533	PUMHQGRMQFQPOK-ZCFIWIBFSA-N	116.160	0.404	0	40	ACAB	in-vitro
C[C@@](O)(CN)c1ccncc1	71494334	SELAQYSVQSAABE-MRVPVSSYSA-N	152.197	0.248	0	40	ACAB	
O=C1C[C@H](O)[C@@H](O)c2ccccc21	77031623	NOCQQUBFJURTDN-UWVGGRQHSA-N	178.187	0.667	0	40	ACAB	biogenic
C[C@@H](O)C1COC1	82828798	WAHUSPCROMGYQZ-SCSAIBSYSA-N	102.133	0.014	0	40	ACAB	
O=C(O)C[C@@H]1CCCCNC1=O	83271646	KDKKRNOYSMNNJF-LURJTMIESA-N	171.196	0.377	0	40	ACAB	in-vitro
CCc1nsc(N2CC(CO)C2)n1	84988337	JJTQWXHOGLBWIF-UHFFFAOYSA-N	199.279	0.529	0	40	ACAB	
O=C1Nc2ccccc2CC[C@@H]1O	90661673	RSSWVPLBWNPQEQ-VIFPVBQESA-N	177.203	0.932	0	40	ACAB	in-vitro
Cn1cc(C2CC2)nc1C(=N)N	95644226	VXUFPLYNKHGZPS-UHFFFAOYSA-N	164.212	0.582	0	40	ACAB	
Cn1cnc2c(C(=O)O)ncnc21	97758544	GRRAXXUDPBJLJM-UHFFFAOYSA-N	178.151	0.062	0	40	ACAB	
C[C@H](CN)CO[C@@H]1CCOC1	218825208	AXYBOBUCKDJMRN-HTQZYQBOSA-N	159.229	0.387	0	40	ACAB	
COC(=O)c1cccn1-n1cnnc1	223721353	SJGDHQMHCJPPQM-UHFFFAOYSA-N	192.178	0.178	0	40	ACAB	
Cn1ccc([C@H]2C[C@H]2N)n1	306827600	HIKRLKKALOIMGD-NTSWFWBYSA-N	137.186	0.235	0	40	ACAB	
Cn1cc(Cl)c2c[nH]nc2c1=O	1857794274	RQONONGHIHDMSG-UHFFFAOYSA-N	183.598	0.915	0	40	ACAB	
C[C@@H]1Cn2nccc2O1	2088617645	QPMZKBMASBCPLJ-RXMQYKEDSA-N	124.143	0.664	0	40	ACAB	
O=c1[nH]c(=O)c2ccccc2s1	389428	IZQGCATXOBZJQL-UHFFFAOYSA-N	179.200	0.950	0	40	ACAB	in-vitro
CC(C)OC(=O)[C@H](C)O	391797	KIWATKANDHUUOB-YFKPBYRVSA-N	132.159	0.319	0	40	ACAB	
C[C@@H]1C[C@@H](C)CN(S(C)(=O)=O)C1	1021957	MYAOILABWRNSEO-HTQZYQBOSA-N	191.296	0.924	0	40	ACAB	
CNc1nc(N)c(C(C)=O)s1	1420987	WDQJDELBIRGYBK-UHFFFAOYSA-N	171.225	0.970	0	40	ACAB	
O=C1OC[C@@H]2[C@H]3C=C[C@H](O3)[C@H]12	1573023	KIAQKKYOUVIGII-MVIOUDGNSA-N	152.149	0.113	0	40	ACAB	
O=S1(=O)NCNc2ccccc21	2694084	OKXYPUDKVYVJDI-UHFFFAOYSA-N	184.220	0.348	0	40	ACAB	
NN1CCc2ccccc2C1=O	3652861	GSQUVIBWTKWASE-UHFFFAOYSA-N	162.192	0.559	0	40	ACAB	in-vitro
O=P(O)(O)[C@H]1CCCCN1	3957785	LEJHSTQMBAEWEX-YFKPBYRVSA-N	165.129	0.264	0	40	ACAB	
CCn1ncc(NN)c(Cl)c1=O	5658760	DXIQTGWQYCGXTN-UHFFFAOYSA-N	188.618	0.202	0	40	ACAB	
O=Cc1nc2ccccc2c(=O)[nH]1	5729165	WRESPKSRAUTUGF-UHFFFAOYSA-N	174.159	0.736	0	40	ACAB	
C[C@H](O)CNc1ncnc2[nH]ncc12	11856470	LASGPOXTDUGHKD-YFKPBYRVSA-N	193.210	0.146	0	40	ACAB	
NC[C@@H](O)c1ccc(F)cc1F	13858461	VRMHGFAPUWXIIT-MRVPVSSYSA-N	173.162	0.957	0	40	ACAB	in-vitro
C=CC(=O)OC(C)(C)C(=O)O	17537764	LJZUOSRNSGKMNE-UHFFFAOYSA-N	158.153	0.579	0	40	ACAB	in-vitro
CCC(CC)CNN	19271054	QGVQZJSYAIMPHI-UHFFFAOYSA-N	116.208	0.886	0	40	ACAB	
C[C@@H]1CCCC[C@H]1N(C)CC(N)=O	32777662	XSFNDOMZJAFXNW-RKDXNWHRSA-N	184.283	0.982	0	40	ACAB	
CC[C@@H](C(=O)OC)N1CCCC1=O	33975317	QRQVFVYABBZXFO-ZETCQYMHSA-N	185.223	0.560	0	40	ACAB	
COC1=NCCOC1	34385359	VDRWGEPHOPCAAB-UHFFFAOYSA-N	115.132	0.062	0	40	ACAB	in-vitro
CCN1CCCC[C@H](N)C1	34615866	DODHTIZNAOJSHI-QMMMGPOBSA-N	142.246	0.820	0	40	ACAB	
O=Cc1cnc2c(c1)OCO2	39062151	KZYWCEWLUVVEBR-UHFFFAOYSA-N	151.121	0.623	0	40	ACAB	
COC(=O)c1cnc(OC)nc1	39256214	ODEORWXODGHOOJ-UHFFFAOYSA-N	168.152	0.272	0	40	ACAB	in-vitro
CCN(CCN)CC(F)F	41055859	LUPIOCDXFJXPJA-UHFFFAOYSA-N	152.188	0.532	0	40	ACAB	in-vitro
O[C@@H]1CCN(c2cncc(Cl)n2)C1	42783547	XEFKCMOGRCBXAO-ZCFIWIBFSA-N	199.641	0.701	0	40	ACAB	in-vitro
N[C@]1(C(=O)O)C[C@H]1C(F)(F)F	43642223	XYADPSWBCYPNKY-VVJJHMBFSA-N	169.102	0.351	0	40	ACAB	
CC(=O)N1CCC[C@H]1CC(=O)O	44378898	DWADYZCPVLAXOZ-ZETCQYMHSA-N	171.196	0.472	0	40	ACAB	
c1cc(N[C@H]2CCNC2)ncn1	52094007	DMMXYRXUVPJIRJ-ZETCQYMHSA-N	164.212	0.250	0	40	ACAB	
COCCn1cnnc1[C@H]1CCCN1	54526053	ZGUZEPQBLDVTPT-MRVPVSSYSA-N	196.254	0.349	0	40	ACAB	
O=C(O)[C@H]1CC[C@H](C(F)(F)F)N1	57219042	SWUGLMJWGYDVDN-QWWZWVQMSA-N	183.129	0.754	0	40	ACAB	
Nc1ccc2c(c1)CN(C=O)C2	68591510	FJRIJCZUSRTPQD-UHFFFAOYSA-N	162.192	0.741	0	40	ACAB	
CC(C)[C@](N)(C(=O)O)C(F)(F)F	69548403	PXXUPNKLEHWHMH-YFKPBYRVSA-N	185.145	0.987	0	40	ACAB	
O[C@@H](c1ccncc1)c1ncc[nH]1	75871186	FOWCGJLAIAFOFT-QMMMGPOBSA-N	175.191	0.886	0	40	ACAB	in-vitro
CCOC(=O)CC1CNC1	78737849	SWLOGUOQYIIALV-UHFFFAOYSA-N	143.186	0.159	0	40	ACAB	
O=C(O)c1cccc2[nH]c(=O)oc12	82164612	OPZIMCPFKGIVIL-UHFFFAOYSA-N	179.131	0.819	0	40	ACAB	in-vitro
NCC(=O)N1CCC[C@@H]2CCC[C@H]21	83700536	YKIXPMVWSVTGBV-DTWKUNHWSA-N	182.267	0.736	0	40	ACAB	
CC1(C)CNC[C@@H](O)C1	84249192	YSMFLVFYXUOAEC-LURJTMIESA-N	129.203	0.367	0	40	ACAB	
C[C@@H](CO)CSCCO	85138664	FCYBBCGIQPEFBH-LURJTMIESA-N	150.243	0.340	0	40	ACAB	
NCC1(c2ccccn2)CCNCC1	87617283	VUSCKFGKQQYPAP-UHFFFAOYSA-N	191.278	0.662	0	40	ACAB	
CN1CC[C@]12CCNC2	95936731	GFANVZVARJDUIM-ZETCQYMHSA-N	126.203	0.054	0	40	ACAB	
CCS(=O)(=O)[C@H](C)[C@@H](C)O	96519437	HPXLVIUMHYROMG-PHDIDXHHSA-N	166.242	0.190	0	40	ACAB	
CC1(C)[C@]2(C)CC[C@]1(C(N)=O)OC2=O	100047974	GBVNYFRWPFCGSF-NXEZZACHSA-N	197.234	0.594	0	40	ACAB	
O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]1[C@@H]5[C@@H](O)[C@@H]24	100693368	RQPANVDSQXLBNR-JSZNCVKNSA-N	178.231	0.096	0	40	ACAB	
Cc1[nH]n2cnnc2c(=O)c1Cl	105992672	OPEXAZVVAUJIGK-UHFFFAOYSA-N	184.586	0.379	0	40	ACAB	
OC12CCC(O)(CC1)C2	118709595	OJJJTYLZBXGDTK-UHFFFAOYSA-N	128.171	0.426	0	40	ACAB	
CCC[C@H]1C[C@H](O)[C@@H](C)N1	217870184	QNAXHLUKZMFBNY-CSMHCCOUSA-N	143.230	0.898	0	40	ACAB	
CN(C)CCN[C@H]1CCCC[C@@H]1N	218855587	MFIPDOLJJXKMDS-UWVGGRQHSA-N	185.315	0.408	0	40	ACAB	
NC[C@H](n1ccnn1)C(F)(F)F	221287822	NGEYNYZDROQLTA-BYPYZUCNSA-N	180.133	0.340	0	40	ACAB	
O[C@@H]1CC[C@H]2C[C@@H]3CCCN2[C@@H]31	225801667	NXSOMMRCZJDQIH-QEYWKRMJSA-N	167.252	0.994	0	40	ACAB	
FC(F)C1[C@@H]2CNC[C@@H]12	238521592	TWOADOJJSNEDES-QWWZWVQMSA-N	133.141	0.717	0	40	ACAB	
O=c1[nH]c(=O)c2ccc(O)cc2o1	238665655	CLOBFUVTUZVPGK-UHFFFAOYSA-N	179.131	0.187	0	40	ACAB	
O=C1CCN[C@@H](c2ccc(O)cc2)N1	408737700	NTMLJZVUSXHOHW-SNVBAGLBSA-N	192.218	0.500	0	40	ACAB	
C1C[C@@H]2O[C@H](C1)[C@H]1O[C@H]21	575440869	RVJQQIHUJXUEIF-XZBKPIIZSA-N	126.155	0.705	0	40	ACAB	
CC(C)(O)[C@H]1C[C@@H](C(=O)O)C1	584600328	ICEGZBJHMBTOFV-OLQVQODUSA-N	158.197	0.868	0	40	ACAB	
NC(=O)C1(CF)CCOCC1	584905895	VUFQOIKQZKDXJX-UHFFFAOYSA-N	161.176	0.238	0	40	ACAB	
COC(=O)C1=C[C@H]2OC(C)=C[C@@H]2N1	1908512016	PRLYBOOTPOCDAF-POYBYMJQSA-N	181.191	0.318	0	40	ACAB	
C=CC(=O)OCCOCCOC	1598488	HZMXJTJBSWOCQB-UHFFFAOYSA-N	174.196	0.379	0	40	ACAB	
CN1CCC[C@H](OC(=O)N(C)C)C1	1693000	AOZLXUSJCLULOD-QMMMGPOBSA-N	186.255	0.779	0	40	ACAB	
COC(=O)[C@@H](C)NC(=O)C(C)(C)C	2683869	OTUZHOXNCVOSAC-ZCFIWIBFSA-N	187.239	0.710	0	40	ACAB	
CCOC(=O)[C@@H](N)[C@H](C)CC	5922563	ICPWNTVICOHCML-RQJHMYQMSA-N	159.229	0.923	0	40	ACAB	
CC(=O)NC(=S)NCc1ccco1	14257821	YAMIJRUMQPVTBB-UHFFFAOYSA-N	198.247	0.790	0	40	ACAB	
O=C1CCc2[nH]ncc2C1	18551043	WWNLWVBNNBDHDF-UHFFFAOYSA-N	136.154	0.468	0	40	ACAB	
CC(=O)O[C@@H]1C[C@H]2CC(=O)C[C@@H]1N2C	26174588	KGAJUIASUVGIAG-FKTZTGRPSA-N	197.234	0.354	0	40	ACAB	
COCC(=O)Nc1ccn(C)n1	32900137	NDAJTPVDLQNLAP-UHFFFAOYSA-N	169.184	0.005	0	40	ACAB	
CCN1CCN(C(=O)[C@@H]2C[C@H]2C)CC1	33019182	AXWVUGWDYXYJFV-NXEZZACHSA-N	196.294	0.807	0	40	ACAB	
CC(C)[C@H]1CC(=O)N1	34140238	UMECPVGLNIYFEO-RXMQYKEDSA-N	113.160	0.531	0	40	ACAB	
CCOC(=O)C1=CCNCC1	34171612	FPEIVGDNZSPJED-UHFFFAOYSA-N	155.197	0.469	0	40	ACAB	
Cc1nc([C@H](C)N)no1	36762391	UMGKLJLCSFKQCJ-VKHMYHEASA-N	127.147	0.398	0	40	ACAB	in-vitro
C[C@@H](O)C(=O)NCc1ccccn1	38810377	UDRXZWWLNUSHFH-SSDOTTSWSA-N	180.207	0.079	0	40	ACAB	in-vitro
COC(=O)[C@H]1C[C@@H]1C(C)=O	39087389	MSCQZOISCXMNDV-RITPCOANSA-N	142.154	0.385	0	40	ACAB	in-vitro
O=C1C[C@H]2CCC[C@H]2N1	39094773	PMGSPDVTAKHCLW-PHDIDXHHSA-N	125.171	0.675	0	40	ACAB	
O=C1Cc2c(O)cccc2O1	39136339	ACOGZBZRKJIOGL-UHFFFAOYSA-N	150.133	0.854	0	40	ACAB	
COCCN1CSC[C@H]1C(=O)O	40449124	XILUDOREMJAWLJ-LURJTMIESA-N	191.252	0.092	0	40	ACAB	
COC(=O)CCC[S@](C)=O	40960332	PUNHGAXUZKZLCR-SNVBAGLBSA-N	164.226	0.318	0	40	ACAB	in-vitro
CN(Cc1cnn(C)c1)CC(C)(C)O	42489179	IPPKBDYTUWMVIV-UHFFFAOYSA-N	197.282	0.623	0	40	ACAB	
CCC(CC)S(N)(=O)=O	50350332	ZKISUKMFGBUUPV-UHFFFAOYSA-N	151.231	0.464	0	40	ACAB	in-vitro
NC[C@H](CC(=O)O)c1ccncc1	58519481	FAHJINDDPKCKIR-QMMMGPOBSA-N	180.207	0.599	0	40	ACAB	
CN1CCN(C[C@@H]2CCN(C)C2)CC1	72233291	LLHUGXARJKYRNW-LLVKDONJSA-N	197.326	0.186	0	40	ACAB	
C[C@@H]1CN[C@@H](C(F)(F)F)CN1	77011972	XXGGQLZIMGIVTM-RFZPGFLSSA-N	168.162	0.499	0	40	ACAB	in-vitro
O=C1NCC[C@@]12CNCCC2(F)F	79036062	ALRAUTOZNBVFQT-SSDOTTSWSA-N	190.193	0.121	0	40	ACAB	
O=Cc1cn(Cc2cccnc2)nn1	85271926	XLEGAGKYCBSYJO-UHFFFAOYSA-N	188.190	0.534	0	40	ACAB	in-vitro
COC(=O)Cc1ccncc1N	89157620	OOWOCHPILFUGAN-UHFFFAOYSA-N	166.180	0.379	0	40	ACAB	
COC(=O)[C@H]1CCNC[C@H]1C	95883724	BSPJTLUXMCHYGU-RQJHMYQMSA-N	157.213	0.405	0	40	ACAB	
C[C@@H]1C[C@@H]1C(=O)N1C[C@H]2CCN[C@H]2C1	96054085	VPBJOVRGZOHRMC-IMSYWVGJSA-N	194.278	0.463	0	40	ACAB	
O=C(c1ccco1)N1CCC12CNC2	96241271	VOAGXFZHZWVWNB-UHFFFAOYSA-N	192.218	0.468	0	40	ACAB	
C1CC(CN2CCOCC2)CCO1	98177382	KWYLXUUFGSNETM-UHFFFAOYSA-N	185.267	0.745	0	40	ACAB	
CO[C@H]1CC[C@H](N)CC1	100154456	SDMXLAZIFYYECU-KNVOCYPGSA-N	129.203	0.903	0	40	ACAB	
Cc1cccc(C)c1NC(=O)C(N)=O	170314839	QCKBCJPTIBGUDA-UHFFFAOYSA-N	192.218	0.727	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](C(F)(F)F)N1	215490756	OWASQPWJUSXWDO-RFZPGFLSSA-N	197.156	0.842	0	40	ACAB	
C[C@H]1CCC(=O)N1[C@@H]1CCCNC1	256054677	XIEHMKKRXBQGCP-DTWKUNHWSA-N	182.267	0.749	0	40	ACAB	
CCOCc1cc(N)nn1C	257853039	AANFRJHFMVWLCP-UHFFFAOYSA-N	155.201	0.539	0	40	ACAB	
NC1(C(F)(F)F)CSC1	258516959	LWNGXJZFAGQCJH-UHFFFAOYSA-N	157.160	0.993	0	40	ACAB	
CC(=O)N(C1CC1)[C@@H]1CC[C@H]1O	585297821	KUPMBCGOZCYMSL-RKDXNWHRSA-N	169.224	0.521	0	40	ACAB	
C[C@H]1CN(S(C)(=O)=O)C[C@H](C)O1	29690	YLQFPGWOKBQQJS-BQBZGAKWSA-N	193.268	0.055	0	40	ACAB	
Nc1c(Cl)ncnc1NCCO	1685881	JIDCYBTZDUDFQR-UHFFFAOYSA-N	188.618	0.116	0	40	ACAB	
CC[C@H](C)C[C@@H](N)O	1716672	UKDUMSWGZZRCNQ-WDSKDSINSA-N	117.192	0.700	0	40	ACAB	
O=C1C=C(c2ccccc2)NCCN1	1761782	QTBKTEDAGWNUEX-UHFFFAOYSA-N	188.230	0.747	0	40	ACAB	in-vitro
CCO[C@H](C)CO	2016885	DEDUBNVYPMOFDR-RXMQYKEDSA-N	104.149	0.404	0	40	ACAB	
O=C(O)[C@H](CO)Cc1ccccc1	2047888	RDUHFHDKXQBHMH-VIFPVBQESA-N	180.203	0.922	0	40	ACAB	in-vitro
CN(C(=O)CO)c1ccccc1	2507107	PNEABRNAYDDYJK-UHFFFAOYSA-N	165.192	0.642	0	40	ACAB	
O=C(O)c1cnccc1F	2599080	UBIVUIKWHBNGFG-UHFFFAOYSA-N	141.101	0.919	0	40	ACAB	
O=C(O)Cc1ccc2c(c1)NC(=O)C2	3845557	SLTMYJVEPKGZTR-UHFFFAOYSA-N	191.186	0.808	0	40	ACAB	in-vitro
N[C@@H]1CCC[C@@H]1CC(=O)O	4202468	IMDAVSSIQLXONL-PHDIDXHHSA-N	143.186	0.589	0	40	ACAB	
COC(=O)Cc1csc(CN)n1	11887383	DIWYCZDQSIMCEJ-UHFFFAOYSA-N	186.236	0.317	0	40	ACAB	
N[C@@H]1CCCc2n[nH]cc21	20439228	RMKSYSZDGNFLNL-ZCFIWIBFSA-N	137.186	0.746	0	40	ACAB	
CN(CC(=O)O)C(=O)C1CCCC1	22144563	FCGBIKXPUUGDHE-UHFFFAOYSA-N	185.223	0.720	0	40	ACAB	in-vitro
Cn1nccc1[C@H]1CCCN1CCN	22763223	GSTXBZNAKUVJKJ-SNVBAGLBSA-N	194.282	0.516	0	40	ACAB	
CC(=O)[C@@H]1CC[C@@](C)(O)CC1=O	31649530	BKTGPEHJESRHLA-IONNQARKSA-N	170.208	0.696	0	40	ACAB	
O=c1[nH]cnc2cscc12	34726324	UIZSORGUVRFSTA-UHFFFAOYSA-N	152.178	0.985	0	40	ACAB	
C[C@@H](CO)NC1CCSCC1	35652053	ZSTPCSRGJVKEJN-ZETCQYMHSA-N	175.297	0.852	0	40	ACAB	
NS(=O)(=O)N1CCCCCCC1	36924404	YCJDVNTVQXJPBY-UHFFFAOYSA-N	192.284	0.456	0	40	ACAB	in-vitro
COC(=O)[C@H](C)n1cccn1	39057751	VHMXKYNLPIQAGJ-LURJTMIESA-N	154.169	0.617	0	40	ACAB	
CC(C)C[C@@H](N)c1nn[nH]n1	39135212	AGSAKIVVCZROSV-RXMQYKEDSA-N	155.205	0.246	0	40	ACAB	in-vitro
F[C@H]1C[C@H]2CNCCN2C1	39957301	GEJVEGQYNKOYPG-BQBZGAKWSA-N	144.193	0.002	0	40	ACAB	in-vitro
C[C@@]1(C(=O)O)CC(F)(F)CN1	59752763	VUQFCVHLMDDEJL-YFKPBYRVSA-N	165.139	0.458	0	40	ACAB	
CC(C)(C)C(=O)CNC=O	72206824	QLJHIPLBRMPRCL-UHFFFAOYSA-N	143.186	0.348	0	40	ACAB	
CN(C)C1CCC(NCCO)CC1	79405823	PGIZWTMEICMNQL-UHFFFAOYSA-N	186.299	0.441	0	40	ACAB	
CC[C@@H]1CNC[C@@H](C)S1(=O)=O	85305378	YCVZVZXFQJHXTM-RNFRBKRXSA-N	177.269	0.172	0	40	ACAB	in-vitro
Cc1cc(Cl)nn(C)c1=O	95930480	BOVMTTYMJWYEIV-UHFFFAOYSA-N	158.588	0.742	0	40	ACAB	
O[C@@H](c1ccccn1)c1ncc[nH]1	96034513	OFBBGFDBSZQPJA-QMMMGPOBSA-N	175.191	0.886	0	40	ACAB	
O=C1C[C@H]2CO[C@H](C1)O2	100642327	HCXQQQLFLDDUNB-WDSKDSINSA-N	128.127	0.091	0	40	ACAB	
COC[C@@H]1CCNC(=O)C1	104618312	UKLKUBIPFSEQFO-ZCFIWIBFSA-N	143.186	0.159	0	40	ACAB	
O=C1N[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	104627335	WBZQHVKGKQXWMW-ZTYPAOSTSA-N	135.166	0.307	0	40	ACAB	in-vitro
Nc1cnc(Cl)cc1CO	141981637	KGXIGQQKEOXLLS-UHFFFAOYSA-N	158.588	0.810	0	40	ACAB	
O=C1CC(=O)[C@H]2CCCCN2C1	228980930	YIPDZGXSYWVDBC-MRVPVSSYSA-N	167.208	0.383	0	40	ACAB	
O=C1COC[C@@H](c2cccnc2)N1	238621772	TVFRVIIQZIYFKE-QMMMGPOBSA-N	178.191	0.269	0	40	ACAB	
OCC[C@H](O)c1ccn(CC2CC2)n1	242548088	LCFAIOALELDONH-JTQLQIEISA-N	196.250	0.709	0	40	ACAB	
CC[C@H](O)C(=O)Nc1ccncc1	306276366	DVVYEIKENQNJCB-QMMMGPOBSA-N	180.207	0.791	0	40	ACAB	in-vitro
O=C(O)C[C@@H]1[C@@H]2CCO[C@@H]21	307713374	BSJJLACUCPUTRB-BFHQHQDPSA-N	142.154	0.496	0	40	ACAB	
N[C]1C[C@@H]1F	1560408810	NSCWTEFMIIKHRZ-REOHCLBHSA-N	74.078	0.219	0	40	ACAB	
CC(=O)c1cnnc(C)c1	1857780977	ZXIILXSTNHQYRY-UHFFFAOYSA-N	136.154	0.988	0	40	ACAB	
C[C@]1(NO)CCCCC1=O	163999	OVRXURPLSSJBON-ZETCQYMHSA-N	143.186	0.867	0	40	ACAB	
Cc1cc(CO)c(CO)c(C)n1	336715	JOZLOBAQECRDQI-UHFFFAOYSA-N	167.208	0.683	0	40	ACAB	
CNc1ncnc2nccnc12	1694918	VYYPHZNROWKBPG-UHFFFAOYSA-N	161.168	0.462	0	40	ACAB	
N=C(N)NCCc1ccc(F)cc1	4298899	AEMZZSYUUZSWMF-UHFFFAOYSA-N	181.214	0.851	0	40	ACAB	
CC(C)(C)[C@](C)(O)CN	5064392	YZEIOPWSQISDKR-SSDOTTSWSA-N	131.219	0.742	0	40	ACAB	
OC[C@H]1CO[C@@H](Cc2ccccc2)O1	5933618	ZPENOSKWEKGDCX-WDEREUQCSA-N	194.230	0.963	0	40	ACAB	endogenous,in-man
Cn1cccc1CNn1cnnc1	7601986	PPUGTDBYMLHXAO-UHFFFAOYSA-N	177.211	0.360	0	40	ACAB	
COc1cccc(C[C@H](CN)CO)c1	11978457	CYWZBTLTJMKMHS-SNVBAGLBSA-N	195.262	0.805	0	40	ACAB	
Nc1c2c([nH]c(=O)c1N)CCC2	16969068	QPWPZWYLTQAIGF-UHFFFAOYSA-N	165.196	0.028	0	40	ACAB	
C[C@H]1CN(C2CCNCC2)CCO1	19484635	URIKZZBNEUKVAN-VIFPVBQESA-N	184.283	0.459	0	40	ACAB	in-vitro
C[C@@H](N)CCn1cncn1	20429226	ODGGHRYHUQOMIE-ZCFIWIBFSA-N	140.190	0.015	0	40	ACAB	in-vitro
COCCNCc1ncc[nH]1	22861400	QOSHGQWDBPOJNG-UHFFFAOYSA-N	155.201	0.146	0	40	ACAB	in-vitro
Nc1ccnc2c1CNCC2	24625064	WQOCIAIXVFNOKT-UHFFFAOYSA-N	149.197	0.310	0	40	ACAB	
Cc1cc(C)nc([C@H](N)C(=O)O)n1	26459534	PPNWMCGPOFOLJT-LURJTMIESA-N	181.195	0.178	0	40	ACAB	
CCCN(CC(=O)O)N=O	31342744	RTTJIKVYGZYNBW-UHFFFAOYSA-N	146.146	0.464	0	40	ACAB	
COC[C@H](C)NC(=O)n1ccnc1	32628569	CCSNDQVXUNUVKG-ZETCQYMHSA-N	183.211	0.476	0	40	ACAB	
CCOC(=O)N(C)C1CCNCC1	36283666	QIAQJLFLGMPNAB-UHFFFAOYSA-N	186.255	0.827	0	40	ACAB	in-vitro
Clc1cc(N[C@H]2CCNC2)ncn1	38579827	KIDBWQBDLKKHNU-LURJTMIESA-N	198.657	0.904	0	40	ACAB	
CC(C)[C@H]1C[C@@]1(N)C(=O)O	39083150	GFIRYOYQBKQVOL-VDTYLAMSSA-N	143.186	0.444	0	40	ACAB	
Nc1ccc(CO)c(F)c1	39118650	QXWJNSZYNRUFPK-UHFFFAOYSA-N	141.145	0.900	0	40	ACAB	
NCCc1ccccc1CO	39308858	HWVRPCNYXPYWGJ-UHFFFAOYSA-N	151.209	0.680	0	40	ACAB	
Cc1nnc2cc(C(=O)O)ccn12	40351405	USTDMISXTWJATE-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	in-vitro
CC(C)(C)C(=O)N1CC[C@@H](CN)C1	50246069	DGFLJEADWWWFGE-QMMMGPOBSA-N	184.283	0.840	0	40	ACAB	in-vitro
CN[C@@H](C(=O)OC)C(C)C	59167843	OYBIEHUKFOTBGD-ZCFIWIBFSA-N	145.202	0.403	0	40	ACAB	
c1ccc([C@H]2COCCN2)nc1	71495749	DVUOZCFMRLDACP-SECBINFHSA-N	164.208	0.743	0	40	ACAB	
NC1=N[C@@H]2C(=O)CC=C[C@H]2S1	77024631	OZBKGPDWLSYQHW-PHDIDXHHSA-N	168.221	0.314	0	40	ACAB	
CCOC(CCCNC=O)OCC	77291428	ROEHXSQEPBAIBH-UHFFFAOYSA-N	189.255	0.912	0	40	ACAB	in-vitro
CN1CC[C@H](CN(CCN)C2CC2)C1	79406343	CMUIOXBPTSYABW-JTQLQIEISA-N	197.326	0.361	0	40	ACAB	
Nc1cccc2c1NC(=O)NC2	84325021	XXBCUWUQIQZENH-UHFFFAOYSA-N	163.180	0.904	0	40	ACAB	
COC(=O)CNCc1ccco1	84525372	FYOJFAPQNMMVPV-UHFFFAOYSA-N	169.180	0.542	0	40	ACAB	
CC(C)(O)[C@H]1CC[C@](C)(O)C[C@H]1O	86034568	JRNAYJOJYCECDH-XKSSXDPKSA-N	188.267	0.669	0	40	ACAB	biogenic,in-vitro
O=C(Nc1nccnc1F)C1CC1	91252469	HBTXFYOXQXBZFL-UHFFFAOYSA-N	181.170	0.964	0	40	ACAB	
CC[C@H]1NC(=O)CC[C@]12CCC(=O)N2	91305354	IUDAGGHPUIAEAU-XCBNKYQSSA-N	196.250	0.324	0	40	ACAB	
CC(C)C(=O)NC[C@H]1CO1	95097016	JAKFQZQSAWOVCI-LURJTMIESA-N	143.186	0.157	0	40	ACAB	
CO[C@@H]1[C@@H](N)C12CCCC2	96509593	SQROBBBSWMJFNA-RNFRBKRXSA-N	141.214	0.903	0	40	ACAB	
O=C(O)c1cc([C@H]2CCCNC2)n[nH]1	96516118	NTBPBTDPDYEPEM-LURJTMIESA-N	195.222	0.575	0	40	ACAB	
CN(C)C(=O)C1CC(=O)C1	96528045	DPEBMGXYUWHZAU-UHFFFAOYSA-N	141.170	0.054	0	40	ACAB	
C1CN(C2C[C@H]3CC[C@H](C2)N3)CCO1	100060033	LAAJIVHASMMLDY-NXEZZACHSA-N	196.294	0.602	0	40	ACAB	
N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	100235911	JSYLGUSANAWARQ-AXMZGBSTSA-N	155.197	0.444	0	40	ACAB	in-vitro
CN1CCN([C@H]2CC[C@@H](N)CC2)CC1	100453887	CFAJUZYHRQDOHA-XYPYZODXSA-N	197.326	0.504	0	40	ACAB	
O=C(O)[C@@]1(F)CCOC1	108280584	BPEYDXDTBSVSCQ-RXMQYKEDSA-N	134.106	0.200	0	40	ACAB	in-vitro
CN(C)c1nc(CO)c2ccccn12	218890184	YYSSKHPERBKIBJ-UHFFFAOYSA-N	191.234	0.893	0	40	ACAB	
CN1C[C@H]2C[C@@]2(C(=O)O)C1	227731649	AICGDXIQDWDUFG-IYSWYEEDSA-N	141.170	0.023	0	40	ACAB	
O=C1NCCC[C@@H]1C(=O)C(F)(F)F	238552833	XSPIMVSFCGDBHF-SCSAIBSYSA-N	195.140	0.644	0	40	ACAB	
O=C(O)c1cc([C@@H]2CCCN2)n[nH]1	258420556	DVAPWWUHGWPSKS-YFKPBYRVSA-N	181.195	0.532	0	40	ACAB	
N[C@H]1CCCN(c2cnnc(O)c2)C1	575415153	MFHJSMUMNZGMGC-ZETCQYMHSA-N	194.238	0.110	0	40	ACAB	
CSc1nc2ccccc2[n+]([O-])n1	162442	KBZCEKVTVNZKSW-UHFFFAOYSA-N	193.231	0.985	0	40	ACAB	
Cc1ccn(CCC(N)=O)n1	245032	PCBGGGQBHKLOTB-UHFFFAOYSA-N	153.185	0.067	0	40	ACAB	
NCCCNC(=O)c1ccccc1N	1578156	TVEARINKKWGHCE-UHFFFAOYSA-N	193.250	0.347	0	40	ACAB	
NC(=O)c1ccnc(F)c1	1595323	MDEUOQQYVMPZDQ-UHFFFAOYSA-N	140.117	0.320	0	40	ACAB	in-vitro
NC(=O)[C@H]1CN1C1CCCCC1	1671322	SDGJMRVBFHZXAH-RZZZFEHKSA-N	168.240	0.489	0	40	ACAB	
C=CC(=O)N(CO)C(C)(C)CC(C)=O	2508206	WNUPGDZWJCHVAF-UHFFFAOYSA-N	199.250	0.709	0	40	ACAB	
COC(=O)C[C@@H]1C=CS(=O)(=O)C1	4159594	IDNOEDBHBJKXPV-LURJTMIESA-N	190.220	0.108	0	40	ACAB	
CCOCCOc1cnns1	5247582	WGOLGTOQDMLNIA-UHFFFAOYSA-N	174.225	0.953	0	40	ACAB	
C[C@H](COCCCO)OCCCO	6036683	XRKXPUGWOSTWHB-SECBINFHSA-N	192.255	0.173	0	40	ACAB	
COc1cccc(C[C@@H](CN)CO)c1	11978452	CYWZBTLTJMKMHS-JTQLQIEISA-N	195.262	0.805	0	40	ACAB	
CNCCCCCN	14649248	BYVVEGMFBFDFHN-UHFFFAOYSA-N	116.208	0.335	0	40	ACAB	
COC(=O)c1cccc(O)c1C=O	15217453	HFDRLLQFITZSMY-UHFFFAOYSA-N	180.159	0.991	0	40	ACAB	in-vitro
CC[C@]1(C)C[C@@]2(CCO1)CNCCN2	19363344	ROHPOJQPAAMVIN-MNOVXSKESA-N	198.310	0.897	0	40	ACAB	
CN(C)C[C@@H]1COCCC1=O	34446498	WORGLPABEQEWTL-SSDOTTSWSA-N	157.213	0.154	0	40	ACAB	
COC(=O)c1oc(CO)cc1C	36757688	KCPHNTNMZIMPOT-UHFFFAOYSA-N	170.164	0.867	0	40	ACAB	in-vitro
NC[C@H]1CC[C@@H](C(F)(F)F)NC1	36855400	VQZZQUIDFNQMKB-RITPCOANSA-N	182.189	0.876	0	40	ACAB	
CC(=O)N[C@H]1c2ccccc2C[C@@H]1O	42189476	XDFQDTUZWKSCIR-QWRGUYRKSA-N	191.230	0.781	0	40	ACAB	
N[C@@H]1CCN(C2CCCCC2)C1=O	49647782	WNTMZKQPIVYBPZ-SECBINFHSA-N	182.267	0.879	0	40	ACAB	
CCC(CC)C(=O)N1CC[C@@H](N)C1	50228825	FGKADXLAPPPIMR-SECBINFHSA-N	184.283	0.982	0	40	ACAB	
O=C1C[C@@H]2C[C@@H]2CN1	59055434	KNWOHYJTPMZOHT-CRCLSJGQSA-N	111.144	0.142	0	40	ACAB	
CC(C)Nc1nccn(C)c1=O	61748303	AMWQFZBNROKFBC-UHFFFAOYSA-N	167.212	0.601	0	40	ACAB	
CN(C)C(=O)C[C@H](CN)c1ccco1	62702210	FQOULTMLHJYTAM-MRVPVSSYSA-N	196.250	0.800	0	40	ACAB	
Cc1nc(C)c(C(=O)CO)s1	82855504	NKKJQQKQXVTXDC-UHFFFAOYSA-N	171.221	0.935	0	40	ACAB	
CC(=O)c1ccnc(C(=O)O)c1	95930389	DMJROSDEYMBQOR-UHFFFAOYSA-N	165.148	0.982	0	40	ACAB	in-vitro
CC[C@@H](C)[C@@H](NC)C(=O)OC	96299019	LAWYTLVUHMZCFE-RNFRBKRXSA-N	159.229	0.794	0	40	ACAB	
CCCCN1CCN(CCNC)CC1	96523958	ZNGYJXGOJHJRGI-UHFFFAOYSA-N	199.342	0.624	0	40	ACAB	
CC[C@H]([C@@H](C)N)S(C)(=O)=O	96524912	JHMNSRNFWLUGNS-PHDIDXHHSA-N	165.258	0.157	0	40	ACAB	
CC(=O)NCC1(N)CCCCC1	98213666	OSAYYDDKQDEYPU-UHFFFAOYSA-N	170.256	0.784	0	40	ACAB	
NS(=O)(=O)[C@H]1C[C@H]2CC[C@H]1C2	100193209	JACBAHDRSTWZNH-ACZMJKKPSA-N	175.253	0.464	0	40	ACAB	
O=c1cc2[nH][nH]cc-2c(F)c1	100351263	QKTJCWQWRFGFDL-UHFFFAOYSA-N	152.128	0.947	0	40	ACAB	
CCc1ncn(C)c1N	100494982	WLQVTDBPTNXMMB-UHFFFAOYSA-N	125.175	0.565	0	40	ACAB	in-vitro
O=C1O[C@@H]2C[C@H]3CC[C@H]2[C@@H]13	104142509	MSJOVMFAHQXWPI-GBNDHIKLSA-N	138.166	0.958	0	40	ACAB	
O=Cc1ccc(-n2cnnn2)cc1	104464317	VEMCUKMTDNYGCY-UHFFFAOYSA-N	174.163	0.475	0	40	ACAB	
NNC(=S)c1ccccc1O	104534259	DYMRCANNPJLUJQ-UHFFFAOYSA-N	168.221	0.531	0	40	ACAB	
COC(=O)[C@@H](C)[C@H]1CCCNC1	107333083	TTYJHBMVCJYYQI-YUMQZZPRSA-N	171.240	0.795	0	40	ACAB	in-vitro
COC(=O)[C@H]1[C@@H]2CC[C@@H]1C[C@@H]2O	169214557	VHNIZIZEEWIZLK-OOJXKGFFSA-N	170.208	0.566	0	40	ACAB	
COC[C@@H]1C[C@H](F)CN1	203844601	WKFUQIUEAJAKPK-WDSKDSINSA-N	133.166	0.333	0	40	ACAB	
C[C@H](N)c1cnc2[nH]ncc2c1	258837452	RWDXASDAAKGZMF-YFKPBYRVSA-N	162.196	0.978	0	40	ACAB	
CC(=O)c1nc(C(=O)O)cn1C	261507018	DMIQOYOOCGCHMS-UHFFFAOYSA-N	168.152	0.321	0	40	ACAB	
O[C@@H]1COC[C@@H]1n1cc(Cl)cn1	306298041	NZRYVZUVFKTVCP-NKWVEPMBSA-N	188.614	0.469	0	40	ACAB	
Cc1nn(-c2cnnn2C)c(C)c1C	653471353	FHHILBVHTNFDMF-UHFFFAOYSA-N	191.238	0.926	0	40	ACAB	
CC=C1[C@@H](C(=O)O)[C@H]1C(=O)O	1730128	VUQSYVVMJRDLOP-SYDPRGILSA-N	156.137	0.348	0	40	ACAB	
O=C(O)C(=O)Cc1cccs1	2455562	DFEKJNVSDUKUIR-UHFFFAOYSA-N	170.189	0.944	0	40	ACAB	in-vitro
O=C(c1cccc(Cl)c1)C(O)O	2559768	SSESAZZNCZBFTA-UHFFFAOYSA-N	186.594	0.833	0	40	ACAB	
COc1cc(N(C)C)nc(N)n1	3164626	LZHAVITWSJYZDP-UHFFFAOYSA-N	168.200	0.133	0	40	ACAB	
OCCc1cn2ccccc2n1	9238530	NABLPDCMGZSJNQ-UHFFFAOYSA-N	162.192	0.869	0	40	ACAB	in-vitro
O=C1Cc2nc(F)ccc2N1	14984294	AKOFNVDLPKFGAH-UHFFFAOYSA-N	152.128	0.715	0	40	ACAB	in-vitro
S=C1NN(c2ccccc2)NO1	17106833	ILXQMKZLYDILEX-UHFFFAOYSA-N	181.220	0.732	0	40	ACAB	
CCN(CC)C(=O)[S@@](C)=O	22063002	FQSRGOGWCPXJIN-JTQLQIEISA-N	163.242	0.827	0	40	ACAB	in-vitro
NC(=O)NCc1ccncc1	22148192	UTZZANSZTMOPAI-UHFFFAOYSA-N	151.169	0.250	0	40	ACAB	in-vitro
Cc1nccc(/C=C/C(=O)O)n1	26505841	UUBVLXLSYTXLKB-NSCUHMNNSA-N	164.164	0.883	0	40	ACAB	
OCCc1ccoc1	32302467	XXBVEGKVQYREKW-UHFFFAOYSA-N	112.128	0.814	0	40	ACAB	in-vitro
CCOC(=O)[C@@H]1CC[C@H](C)NC1	34119844	OYSHUSWRSXUWCO-JGVFFNPUSA-N	171.240	0.938	0	40	ACAB	
CO[C@H]1OCC=C2OC(=O)C=C21	34567204	VPGCSEQPAOOVGQ-QMMMGPOBSA-N	168.148	0.356	0	40	ACAB	in-vitro
CC[C@H](C)[C@H](N)CN	35676915	RZPLEXWIJYXQKX-NTSWFWBYSA-N	116.208	0.319	0	40	ACAB	
NS(=O)(=O)c1ccnc(Cl)c1	38008455	HMULZMJXHFXUDR-UHFFFAOYSA-N	192.627	0.382	0	40	ACAB	in-vitro
CC[C@H]1NC(=O)O[C@H]1C	38301398	YBSOFYRXTUQFMN-CRCLSJGQSA-N	129.159	0.893	0	40	ACAB	
CC(C)N1CCC[C@@H]1CO	50114107	XJCUYISZYNEDKN-MRVPVSSYSA-N	143.230	0.852	0	40	ACAB	
Cn1cnnc1[C@H]1CCCCN1	52345149	YLICHTZAMDDIIM-SSDOTTSWSA-N	166.228	0.630	0	40	ACAB	
OC1(c2cncnc2)CCNCC1	55189694	GHUWXZBDLABZRJ-UHFFFAOYSA-N	179.223	0.048	0	40	ACAB	
CC(C)CC(=O)N1CCN[C@H](C)C1	62567014	LHRIUZVIKDLLPN-SECBINFHSA-N	184.283	0.853	0	40	ACAB	
CCO[C@@H]1C[C@@H](O)C12CCNCC2	71372331	WBKRQCLCXTYBRL-RKDXNWHRSA-N	185.267	0.526	0	40	ACAB	in-vitro
N[C@@H]1CC[C@H](N2CCOCC2)C1	71496555	ZNWJKNHRXMWQRB-BDAKNGLRSA-N	170.256	0.198	0	40	ACAB	
NCC1CCC(N2CCOCC2)CC1	74237035	BMQRLAIVNNCUFG-UHFFFAOYSA-N	198.310	0.836	0	40	ACAB	
Nc1nccn1-c1ccccn1	75843681	HSPSAYDQWHMTQW-UHFFFAOYSA-N	160.180	0.850	0	40	ACAB	
c1cc(C2CCNCC2)cnn1	80226759	XFYJXZSOIPHILE-UHFFFAOYSA-N	163.224	0.944	0	40	ACAB	
NC[C@@H](O)c1cccc2c1CCO2	82871195	RWKKXUQCZCVVFK-SECBINFHSA-N	179.219	0.614	0	40	ACAB	
Cc1nc2c([nH]1)CCNCC2	83268210	LLGORMXOGBZQAM-UHFFFAOYSA-N	151.213	0.406	0	40	ACAB	
C[C@]1(C(=O)O)CNC[C@@H]1C(F)(F)F	83294596	NAGICEHQYRMULB-NJGYIYPDSA-N	197.156	0.859	0	40	ACAB	
CC[C@]1(CN)CCCC(=O)N1	84324497	GAZGEXUWJBIQQB-MRVPVSSYSA-N	156.229	0.394	0	40	ACAB	
COC(OC)c1ncccn1	95864158	SLJINBYWFNECKZ-UHFFFAOYSA-N	154.169	0.768	0	40	ACAB	
CCn1nccc1CN1CC[C@H](N)C1	96523523	LXYYGLUGEUQWAP-VIFPVBQESA-N	194.282	0.436	0	40	ACAB	
CC[C@@H]1C[C@@H](O)[C@@H](C)N1	217869597	WOZOZXZHTKYYGA-FSDSQADBSA-N	129.203	0.508	0	40	ACAB	
CCS(=O)(=O)[C@@H]1CC[C@@H](CO)C1	217950568	QTDDWUXYALPQMO-HTQZYQBOSA-N	192.280	0.582	0	40	ACAB	
O=C1[C@H](O)CCN1CC(F)(F)F	225522350	YYUJHPARFSMYDE-SCSAIBSYSA-N	183.129	0.142	0	40	ACAB	
O=C1C[C@H]2C(=O)C[C@H]3C(=O)C[C@H]1[C@@H]23	247787947	AIVBTFLUSREYRO-YGWYGLMTSA-N	178.187	0.370	0	40	ACAB	
COCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	250467705	OHYLHZKYVNNVDC-XHNCKOQMSA-N	183.251	0.938	0	40	ACAB	
CCn1nc(N)cc1C(=O)N(C)C	258127840	NHZOXSMGQGLSEM-UHFFFAOYSA-N	182.227	0.187	0	40	ACAB	
CN1CCC[C@@H](c2cc(N)[nH]n2)C1	259720733	LUFPOLDXPCRTGW-SSDOTTSWSA-N	180.255	0.801	0	40	ACAB	
Cc1cnc(N(C)CC(N)=O)s1	306268947	RXSPFHQSCFAYDQ-UHFFFAOYSA-N	185.252	0.373	0	40	ACAB	
Cc1cncc(N2CCC(O)CC2)n1	680330762	UHTBMPDBMBWMQV-UHFFFAOYSA-N	193.250	0.746	0	40	ACAB	
CNC(=O)Nc1cc(C)nn1C	165106	ILNYJNNAHWOTDX-UHFFFAOYSA-N	168.200	0.480	0	40	ACAB	
O=c1[nH]cc(-c2ccncc2)c(=O)[nH]1	984412	OQSIMHMBSKZIRQ-UHFFFAOYSA-N	189.174	0.125	0	40	ACAB	
CNc1nc(C)cc(OC)n1	1226884	PQWLHFVBTYTFNU-UHFFFAOYSA-N	153.185	0.835	0	40	ACAB	
CCOc1ccccc1NCC(N)=O	1680921	FECJDROLCLIUCI-UHFFFAOYSA-N	194.234	0.983	0	40	ACAB	
O=c1c2cn[nH]c2nc2ccccn12	4878348	AKOCCXIPEFYLFG-UHFFFAOYSA-N	186.174	0.571	0	40	ACAB	
CSc1nc(N)c2n[nH]nc2n1	4964046	WPLZVUBPBZYUIV-UHFFFAOYSA-N	182.212	0.052	0	40	ACAB	
CC(=O)[C@@H](C)C(=O)O	6032434	GCXJINGJZAOJHR-GSVOUGTGSA-N	116.116	0.296	0	40	ACAB	endogenous,in-man
C[C@H](O)CNCc1cccn1C	8498070	XDOFAZBKGIFXIU-QMMMGPOBSA-N	168.240	0.496	0	40	ACAB	
COCCO[C@H]1CCCC[C@H]1N	19385418	JOZSAZCGWGBUCD-BDAKNGLRSA-N	173.256	0.919	0	40	ACAB	
C[C@@H]1C[C@@H]1C(=O)N1CCNCC1	20284246	SMLHLXHCIJUNJT-SFYZADRCSA-N	168.240	0.074	0	40	ACAB	in-vitro
NC(=O)c1cc(-c2cccnc2)[nH]n1	20479445	MSLYJWXUPOESJB-UHFFFAOYSA-N	188.190	0.571	0	40	ACAB	in-vitro
Cc1cnc(N)c(O)c1F	21981848	HGWDBYSJCQGLEB-UHFFFAOYSA-N	142.133	0.817	0	40	ACAB	
CC(=O)c1ccc(CO)o1	32151515	WPUGXTIOWBWKJY-UHFFFAOYSA-N	140.138	0.975	0	40	ACAB	
C[C@@H](N)CCCCN	34598858	XTBMQKZEIICCCS-ZCFIWIBFSA-N	116.208	0.463	0	40	ACAB	in-vitro
COCCN[C@@H](C)CC(=O)OC	35747528	YAXHUZVIOQAVNS-ZETCQYMHSA-N	175.228	0.174	0	40	ACAB	
Nc1cc(F)cc(S(N)(=O)=O)c1	36379596	IIFJJOMPQPAGHV-UHFFFAOYSA-N	190.199	0.055	0	40	ACAB	in-vitro
Cc1nn(C)c2ncc(CN)cc12	36379955	QBNWQDQVJPAFGA-UHFFFAOYSA-N	176.223	0.735	0	40	ACAB	
O=C(CO)NCc1ccc(F)cc1	36761580	QSERADXKQLENBX-UHFFFAOYSA-N	183.182	0.434	0	40	ACAB	in-vitro
NC(=O)[C@H](N)C1CCCCC1	37460181	RHXCIZLMUVKMGE-SSDOTTSWSA-N	156.229	0.379	0	40	ACAB	
CCCC[C@@H](N)CN	38624278	JVQUBHIPPUVHCN-ZCFIWIBFSA-N	116.208	0.463	0	40	ACAB	in-vitro
CC[C@H](N)C(C)(C)C(=O)O	39115872	WCQRSICZSNMTGE-YFKPBYRVSA-N	145.202	0.835	0	40	ACAB	
Cn1cc(CNCC(F)F)cn1	41054946	BGCKKGZGMPIEKE-UHFFFAOYSA-N	175.182	0.775	0	40	ACAB	
Cc1nc(CNC(=N)N)cs1	50165487	BBIKUCULTXKFOY-UHFFFAOYSA-N	170.241	0.435	0	40	ACAB	
c1nncn1CC1CCNCC1	51332689	ITPGEBNEESCNKC-UHFFFAOYSA-N	166.228	0.278	0	40	ACAB	in-vitro
COCC(=O)NC(C)(C)C	59014325	NSDAHTDQJNTXHA-UHFFFAOYSA-N	145.202	0.548	0	40	ACAB	
CNc1ncc(CNCCOC)cn1	62717466	FKADQZZRNAQHSL-UHFFFAOYSA-N	196.254	0.254	0	40	ACAB	
NC(=O)c1coc(C(=O)O)c1	68575557	FIMHKZYGMODJRH-UHFFFAOYSA-N	155.109	0.077	0	40	ACAB	in-vitro
Nc1cc(C(=O)NC2CCCC2)[nH]n1	70646788	QVXLCWDCPPKORQ-UHFFFAOYSA-N	194.238	0.664	0	40	ACAB	
CC[C@@H](N)C[C@@H](C)CO	71790811	SBJSMWHMOBKEDA-RNFRBKRXSA-N	131.219	0.742	0	40	ACAB	in-vitro
CC(C)N(CCN)[C@H]1CCCN(C)C1	79406278	JKMKCLSCJWBOFD-NSHDSACASA-N	199.342	0.750	0	40	ACAB	
CC1(C)CNCCOC1	82836605	UJFRFUXWTCRXRP-UHFFFAOYSA-N	129.203	0.632	0	40	ACAB	
OCCc1cn2c(n1)CCCC2	84284057	BXIRZDSDSMRFQB-UHFFFAOYSA-N	166.224	0.754	0	40	ACAB	in-vitro
OCc1cncn1C[C@@H]1CCCO1	85200001	NFWKYZBMCITZGR-VIFPVBQESA-N	182.223	0.554	0	40	ACAB	
Cc1nccnc1N1CCC[C@@H]1CO	95090573	OOOXSNTVOGBLCB-SECBINFHSA-N	193.250	0.746	0	40	ACAB	
Cc1nnc(CC(=O)OC(C)C)o1	95942520	UJNBYJXJVAIRMU-UHFFFAOYSA-N	184.195	0.872	0	40	ACAB	
COCCc1cncc(N)c1	96528281	UJDYESVNMSMSIC-UHFFFAOYSA-N	152.197	0.853	0	40	ACAB	
O=C1C[C@@H]2[C@@H]3CC(=O)[C@@H]4[C@@H]2[C@H]2[C@@H]1[C@H]3[C@H]42	104291652	AGHYGWNITRPMAH-PLMTZDLBSA-N	188.226	0.902	0	40	ACAB	
O=C1NC[C@@H]2CC[C@@H]12	104628529	HZOXLGTZNQCUPO-CRCLSJGQSA-N	111.144	0.142	0	40	ACAB	
F[C@H]1CNCC[C@H]1N1CCOCC1	107272518	JFXIERVQQQVKBH-DTWKUNHWSA-N	188.246	0.019	0	40	ACAB	
COC(=O)CC1(O)CCC1	200464549	XRVRNWKSIPHHRC-UHFFFAOYSA-N	144.170	0.465	0	40	ACAB	
Cc1cccc(CNC(=O)C(N)=O)c1	226308303	CAIGBCJFLMNQGR-UHFFFAOYSA-N	192.218	0.097	0	40	ACAB	
O[C@@H]1COC[C@H]1N1C[C@H]2CC[C@H]1C2	306713493	XTOZMDXAXCNQMU-AXTSPUMRSA-N	183.251	0.230	0	40	ACAB	
Cc1nccnc1OC[C@@H]1CCO1	1889071895	IXSWNWBJWOFUQQ-QMMMGPOBSA-N	180.207	0.953	0	40	ACAB	
NC(=O)NCc1ccccn1	90727	UAQLROVGGYZQRC-UHFFFAOYSA-N	151.169	0.250	0	40	ACAB	in-vitro
CCNC(=O)c1nn(CC)cc1N	2537368	TVKQMQPKAXIUSF-UHFFFAOYSA-N	182.227	0.235	0	40	ACAB	
NC1(C(=O)O)CCC(C(=O)O)CC1	4202331	JDQXFBXJCBUSRJ-UHFFFAOYSA-N	187.195	0.043	0	40	ACAB	
NCCCCCCN1CCOCC1	4226801	AUUYQVQMPBJDEU-UHFFFAOYSA-N	186.299	0.838	0	40	ACAB	
CC(C)(C)C(=O)Cn1cncn1	5351021	FMWWRALTYIWZEB-UHFFFAOYSA-N	167.212	0.893	0	40	ACAB	in-vitro
CC(=O)Oc1c(C)[nH]ccc1=O	5385815	HIAASBFNGMVSOA-UHFFFAOYSA-N	167.164	0.609	0	40	ACAB	
O=C(N[C@@H]1CCC[C@H]1O)C(F)(F)F	5600405	BEQSKKYOZUIGIP-RFZPGFLSSA-N	197.156	0.578	0	40	ACAB	
CCCSC[C@@H](N)C(=O)O	5836963	WAAGBMYUYFBZIW-RXMQYKEDSA-N	163.242	0.542	0	40	ACAB	endogenous,in-man
CCC(=O)NCCOC	5916212	CVKMCTKUFWPCBY-UHFFFAOYSA-N	131.175	0.159	0	40	ACAB	
Cc1c(Cl)cnn1CCN	12357721	RUAIMJXXDZJNMZ-UHFFFAOYSA-N	159.620	0.804	0	40	ACAB	
OCCn1ccc(C2CC2)n1	12357740	LOIVXFFAVTWKSH-UHFFFAOYSA-N	152.197	0.753	0	40	ACAB	
Nc1cccc(-n2cnnc2O)c1	19437538	YAJUDAWYSQPFKK-UHFFFAOYSA-N	176.179	0.555	0	40	ACAB	in-vitro
NC[C@H]1CCN(CC(F)(F)F)C1	19479709	AWLXCAAXHNSOHI-ZCFIWIBFSA-N	182.189	0.829	0	40	ACAB	in-vitro
C[C@](N)(C(=O)O)c1cccnc1	19505354	SUGXJFHYEXQTOX-MRVPVSSYSA-N	166.180	0.340	0	40	ACAB	in-vitro
Cc1csc(NC(=O)[C@H](C)N)n1	19516722	MYYKDSYLNCVCBZ-YFKPBYRVSA-N	185.252	0.737	0	40	ACAB	
C1CC[C@H]2NCCN[C@H]2C1	19865744	MDEXMBGPIZUUBI-OCAPTIKFSA-N	140.230	0.490	0	40	ACAB	in-vitro
COc1cccnc1CCN	20445919	OWYWVLNDFXOIBE-UHFFFAOYSA-N	152.197	0.591	0	40	ACAB	
C[C@H]1CCN[C@H](CC(=O)O)C1	21986812	LZPKXCVKFSYYOV-BQBZGAKWSA-N	157.213	0.849	0	40	ACAB	
N[C@H](CC(=O)O)[C@H]1CCCOC1	26896470	GRAWQBBFVHXKLG-NKWVEPMBSA-N	173.212	0.215	0	40	ACAB	
CC[C@@H](NN)C(C)C	37755119	CEODKGPDYZIRSB-ZCFIWIBFSA-N	116.208	0.884	0	40	ACAB	
COc1cccc([C@H](N)CO)c1OC	38124685	GMSUFURUEUIACW-MRVPVSSYSA-N	197.234	0.696	0	40	ACAB	
N[C@@H]1CC2CCN(CC2)C1	39078739	UALFYMMGEYDHHJ-MRVPVSSYSA-N	140.230	0.429	0	40	ACAB	
CCCC(=O)N1CCC[C@@H](N)C1	41665745	VNQURLBIUSRNIW-MRVPVSSYSA-N	170.256	0.736	0	40	ACAB	
NCCc1nc2c([nH]1)CCCC2	49804843	HPJUTPSEERFSIL-UHFFFAOYSA-N	165.240	0.790	0	40	ACAB	
COCCOc1cccc(C(=O)O)n1	51041552	KTUMITXLYQLVFN-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	in-vitro
O=C(O)CC1(O)Cc2ccccc2C1	52249152	JYWSWLFHXXYOOH-UHFFFAOYSA-N	192.214	0.991	0	40	ACAB	
NCCc1nccn1CC(F)(F)F	52304121	ZPHQWFBNXCXWHK-UHFFFAOYSA-N	193.172	0.947	0	40	ACAB	in-vitro
NCCc1nc(-c2ccccn2)n[nH]1	61844073	KTEDQXSXKJRUJS-UHFFFAOYSA-N	189.222	0.368	0	40	ACAB	
COC[C@H](C)OC[C@@H](C)OC(C)=O	64527782	LAVARTIQQDZFNT-JGVFFNPUSA-N	190.239	0.990	0	40	ACAB	
Nc1ccnn1[C@@H]1CCCOC1	70014643	FKKRTONHTLKVGP-SSDOTTSWSA-N	167.212	0.817	0	40	ACAB	
CN(C)[C@H]1CC[C@H](N)C1	71495210	JKGFHDQYKCAVBW-BQBZGAKWSA-N	128.219	0.428	0	40	ACAB	
C[C@@]1(O)CCC[C@@H](N)C1	75523338	BOGDMYSQASBAPE-RNFRBKRXSA-N	129.203	0.639	0	40	ACAB	
ONCc1ccc(O)cc1	82837377	AVGJXEUILZPLQO-UHFFFAOYSA-N	139.154	0.871	0	40	ACAB	
Cc1ncsc1[C@H](N)CC(=O)O	82878918	DEXQLZAOQLYUII-RXMQYKEDSA-N	186.236	0.926	0	40	ACAB	
CNC[C@@H]1C[C@H]1CN1CCCC1	96509375	KKIZZMOIPRCNTN-UWVGGRQHSA-N	168.284	0.938	0	40	ACAB	
COC(=O)[C@@H]1CN2CCC[C@@H]2CO1	98210260	BTQWSGIBAROLHY-SFYZADRCSA-N	185.223	0.023	0	40	ACAB	
O[C@H]1CC[C@@H]1N1CCCCC1	238695395	AARCBAFIFAIUQR-IUCAKERBSA-N	155.241	0.996	0	40	ACAB	
COC(=O)N1C[C@@H]2C[C@H]3CCN3[C@H]2C1	257197832	KHHHFVVBIGALHF-YIZRAAEISA-N	196.250	0.531	0	40	ACAB	
COC1[C@H]2CNC[C@H]1C2	306885153	MXOBVSYRPSJSKB-PHDIDXHHSA-N	127.187	0.241	0	40	ACAB	
COC(=O)C1(F)CC(=O)C1	606301446	UZAOZEAYLABQNK-UHFFFAOYSA-N	146.117	0.231	0	40	ACAB	
C[C@@H](CN)[C@@H](N)C(=O)OC(C)(C)C	675082490	XERRPEOALNLHJG-NKWVEPMBSA-N	188.271	0.250	0	40	ACAB	
NC(=O)[C@H](F)CC1CCC1	1537963227	CCQSSHDPZPITPY-ZCFIWIBFSA-N	145.177	1.000	0	40	ACAB	
O=C1CCS2(CCC(=O)O2)O1	1571699	IBNZPJFBGXECBV-UHFFFAOYSA-N	176.193	0.515	0	40	ACAB	
CCNc1nc(N)nc(Cl)c1N	1608685	GJSBTOJJIMFVED-UHFFFAOYSA-N	187.634	0.726	0	40	ACAB	
C[C@H](C(=O)O)[C@H]1SC(=O)NC1=O	3637792	KWHFVHRLIRLOLD-STHAYSLISA-N	189.192	0.059	0	40	ACAB	
Cc1cccc2c(=O)c(=O)c12	3847883	RJJLSKXWSJWUEZ-UHFFFAOYSA-N	146.145	0.744	0	40	ACAB	
CC1(C)OC[C@H](COCCCN)O1	4298889	ALTVLQHLIFBSJJ-QMMMGPOBSA-N	189.255	0.503	0	40	ACAB	
Cc1cc(=O)[nH]c2[nH]c(=O)sc12	4626270	INVNPUJICRQBLR-UHFFFAOYSA-N	182.204	0.586	0	40	ACAB	
Cn1nnnc1NCc1ccco1	7601757	BJYZJMNQGHYVIB-UHFFFAOYSA-N	179.183	0.415	0	40	ACAB	
C[C@@](CN)(Cc1ccncc1)C(=O)O	11633089	GIAAAQQDRNWTNR-JTQLQIEISA-N	194.234	0.674	0	40	ACAB	
CCOC[C@H]1CCNC1	14632404	CLFFPDBFVAWYJG-ZETCQYMHSA-N	129.203	0.632	0	40	ACAB	in-vitro
COCc1cc(CN)no1	16943522	IGCGXAQQMDRJRS-UHFFFAOYSA-N	142.158	0.280	0	40	ACAB	
O[C@@H]1CCCC[C@@H]1N1CCNCC1	19735690	FQHUZPOZJAVZIW-VHSXEESVSA-N	184.283	0.195	0	40	ACAB	in-vitro
CN(C)CCCNCc1cnn(C)c1	20075193	FTPGVKQAMDPAAH-UHFFFAOYSA-N	196.298	0.461	0	40	ACAB	
CC[C@@H](NC[C@@H]1CCCO1)C(=O)O	22122579	VMTSSXIRXWSENI-JGVFFNPUSA-N	187.239	0.618	0	40	ACAB	
CN(CCO)C(=O)c1cccc(N)c1	36047754	VGKOQCOYUJTHKM-UHFFFAOYSA-N	194.234	0.333	0	40	ACAB	
CC(C)NC(C)(C)CN	38609886	ULZVZRVDMKHKAL-UHFFFAOYSA-N	130.235	0.722	0	40	ACAB	in-vitro
CC(C)[C@H]1CC(=O)CC(=O)O1	38886924	DRTYIJSEIKGFBL-SSDOTTSWSA-N	156.181	0.917	0	40	ACAB	
COC(=O)Cc1ccnc(Cl)n1	40546526	UZQNENZJAICKBE-UHFFFAOYSA-N	186.598	0.846	0	40	ACAB	in-vitro
CNC(=O)c1ccnc(F)c1	41038655	LAIWJNQFIJAWOO-UHFFFAOYSA-N	154.144	0.580	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCN1C[C@@H]1CCCO1	57851504	JGADCMRSMTUHQH-DTWKUNHWSA-N	199.250	0.413	0	40	ACAB	
COc1ncc(-n2cncn2)cc1N	58041610	GPBVYMVRDXALHN-UHFFFAOYSA-N	191.194	0.253	0	40	ACAB	
COC(=O)C[C@H]1CSCCN1	68577351	WSNTWKJQAMVODS-LURJTMIESA-N	175.253	0.255	0	40	ACAB	
Cc1cc(NC(=O)CCCN)n(C)n1	72220452	DHCHGNMVCOXZGX-UHFFFAOYSA-N	196.254	0.406	0	40	ACAB	
Cc1nc(N(C)C)ccc1CCO	72224161	JGDNDSXOUGYTGI-UHFFFAOYSA-N	180.251	0.991	0	40	ACAB	
O=C(O)c1cnc2ncncc2n1	79006468	WABAALFDOOSQEE-UHFFFAOYSA-N	176.135	0.118	0	40	ACAB	
CN1CCC[C@@H]1CN(CCO)C1CC1	79406088	AXZWFBDHSNWUEF-LLVKDONJSA-N	198.310	0.537	0	40	ACAB	
CN(C)C(=O)N(C)[C@@H]1CCCNC1	82348389	JYNXBQMGAYVTPC-MRVPVSSYSA-N	185.271	0.352	0	40	ACAB	
C[C@@H]1CC[C@H](CN)C(=O)N1C	83962682	PYGYPCFSKAMTSN-RNFRBKRXSA-N	156.229	0.202	0	40	ACAB	
O=C1C[C@@]2(CCCOC2)CN1	85134022	LJDCVCRATYEHEP-QMMMGPOBSA-N	155.197	0.303	0	40	ACAB	
CCS(=O)(=O)[C@@](C)(Cl)C(C)=O	96518374	VLLXBEMYUIWTGX-ZCFIWIBFSA-N	198.671	0.965	0	40	ACAB	
COC(=O)c1ccn([C@@H](C)C(=O)O)n1	104528239	FLHJDJNWSSNHDZ-YFKPBYRVSA-N	198.178	0.315	0	40	ACAB	
CC(C)(CCN)CCN	104639565	VWZRPXFKQDWXMN-UHFFFAOYSA-N	130.235	0.710	0	40	ACAB	
O[C@@H]1COC2(CC2)C1	118169392	GEAKSOHRNZXSDG-YFKPBYRVSA-N	114.144	0.300	0	40	ACAB	
O=C(O)C(F)(F)[C@H]1CCCO1	136664867	XNHRBXIYSXVOGJ-SCSAIBSYSA-N	166.123	0.885	0	40	ACAB	
CO[C@@H]1CCNCC1(F)F	145851935	IFTWHKUWEKBXCG-RXMQYKEDSA-N	151.156	0.630	0	40	ACAB	
Cc1cc(Cc2ncc[nH]2)c(=O)[nH]n1	199772930	ZFPBNAQCWFCTKB-UHFFFAOYSA-N	190.206	0.392	0	40	ACAB	
C/C=C/Cn1cc[n+](C)c1	220948834	RMMIZIIJZDMJRG-ONEGZZNKSA-N	137.206	0.889	0	40	ACAB	
O=C(O)[C@]1(C(F)(F)F)CCN1	306847600	KBQYIZWRARDRKI-BYPYZUCNSA-N	169.102	0.365	0	40	ACAB	
CN(CC1(C)CC1)[C@@H]1CCNC1=O	307281563	HHLOSZUBBLHLSS-MRVPVSSYSA-N	182.267	0.607	0	40	ACAB	
CCn1nnnc1-c1cc(=O)cc[nH]1	685938197	LORRHPYTEQBJKD-UHFFFAOYSA-N	191.194	0.048	0	40	ACAB	
C[C@@H](N)[C@H](O)c1ccc(O)cc1	154800	JAYBQRKXEFDRER-MUWHJKNJSA-N	167.208	0.773	0	40	ACAB	biogenic,in-vitro
Cc1ncc2c(c1O)COC2=O	896001	PPAXBSPBIWBREI-UHFFFAOYSA-N	165.148	0.766	0	40	ACAB	endogenous,in-man
CCOC(=O)[C@@H](C)C(=O)CF	1614537	PPEFIXDYILGYJR-YFKPBYRVSA-N	162.160	0.724	0	40	ACAB	
Cc1nc(C(=O)O)ccc1O	1721303	KJGJZYTUFVQTNN-UHFFFAOYSA-N	153.137	0.794	0	40	ACAB	
N[C@H](CCO)c1cccnc1	2530226	MHDKZNTVSJLQHY-MRVPVSSYSA-N	152.197	0.464	0	40	ACAB	
CC(C)c1cc(=O)n(C(N)=S)[nH]1	2561776	HGUXMMZEJCRQFN-UHFFFAOYSA-N	185.252	0.392	0	40	ACAB	
COC(=O)[C@H]1CCC[C@H](CO)C1	2579682	JNCPTEDQFZOIHX-YUMQZZPRSA-N	172.224	0.958	0	40	ACAB	
Cc1cc(C)nc(NC(=S)NN)n1	4543489	DRPFLYVALCGLJF-UHFFFAOYSA-N	197.267	0.254	0	40	ACAB	
CC(C)(C)C(=O)OCCO	5351110	YMLMPWTWWZJGAZ-UHFFFAOYSA-N	146.186	0.568	0	40	ACAB	
CNCCCNCc1ccco1	8377281	UMHYXINJULRVDH-UHFFFAOYSA-N	168.240	0.979	0	40	ACAB	
Nc1ccc2c(O)cc(O)nc2n1	8665715	YKWBJEGNZIUWLI-UHFFFAOYSA-N	177.163	0.623	0	40	ACAB	in-vitro
CC(C)CNC(=O)CCN	11755113	VLGWASXIZDWMOY-UHFFFAOYSA-N	144.218	0.107	0	40	ACAB	
Nc1nc2ccccc2n1CCO	11920589	PNFIQDGURPIMQE-UHFFFAOYSA-N	177.207	0.611	0	40	ACAB	in-vitro
CN(C)C(=O)[C@@H](N)Cc1ccccc1	19476404	BXCGVAOWUFKCRN-JTQLQIEISA-N	192.262	0.645	0	40	ACAB	in-vitro
O=C(Cc1cccc(F)c1)NCCO	19934872	OSRNXSKPKBTHGF-UHFFFAOYSA-N	197.209	0.477	0	40	ACAB	
Cc1cnc(C=O)o1	20443722	CLRKQIWCZIKAAO-UHFFFAOYSA-N	111.100	0.796	0	40	ACAB	in-vitro
CCN(CC1CCNCC1)C(C)=O	34500385	SELDDSAHRZDMLH-UHFFFAOYSA-N	184.283	0.854	0	40	ACAB	
CCn1ncc(C(N)=O)c1C	34925189	ASQOAGSLLSWLMK-UHFFFAOYSA-N	153.185	0.310	0	40	ACAB	
C=CC(=O)N1CCC1	36334341	FQCJGOFQLJELIV-UHFFFAOYSA-N	111.144	0.405	0	40	ACAB	
NC(=O)c1cc(C2CC2)on1	36963035	DKYIWKDELCEHRP-UHFFFAOYSA-N	152.153	0.651	0	40	ACAB	
CCOCCCNC[C@@H](C)O	37687821	XBLVAWMAUOPSGH-MRVPVSSYSA-N	161.245	0.383	0	40	ACAB	
C[C@H](N)[C@H](C)N1CCOCC1	41053711	GUSHEMUDDUPEBZ-YUMQZZPRSA-N	158.245	0.054	0	40	ACAB	in-vitro
NC[C@@H](C(=O)O)c1ccccc1F	44196514	WGELWTWHDRIGOT-SSDOTTSWSA-N	183.182	0.953	0	40	ACAB	
OCCCN1CCCOCC1	59950950	JEZVOSAHGZYHNO-UHFFFAOYSA-N	159.229	0.091	0	40	ACAB	
FC(F)(F)[C@@H]1CCNC=N1	68592249	GTTQXDRJBBZUDK-BYPYZUCNSA-N	152.119	0.939	0	40	ACAB	
CCOC(=O)C1(S(C)(=O)=O)CC1	71788992	NRIOFWFQSUUNDR-UHFFFAOYSA-N	192.236	0.127	0	40	ACAB	
NC(=O)[C@@H]1CCCCC[C@H]1N	74941834	HZCQRNAKHGZSIY-RNFRBKRXSA-N	156.229	0.379	0	40	ACAB	in-vitro
C1C[C@@H]2CCO[C@@H]2CN1	76571596	ADAVWIVNHOHLGV-RNFRBKRXSA-N	127.187	0.385	0	40	ACAB	
C[C@H]1Oc2ccc(N)nc2NC1=O	76750253	DIVXJECEIQWBLH-SCSAIBSYSA-N	179.179	0.383	0	40	ACAB	
O=CC(=O)c1ccc[nH]1	77260027	CNLAIUTUOLJNDC-UHFFFAOYSA-N	123.111	0.396	0	40	ACAB	
O=C1Nc2ccccc2C[C@H]1O	80808596	PQWZRNGGWFFQDI-MRVPVSSYSA-N	163.176	0.542	0	40	ACAB	in-vitro
CC(C)(N)CCNCCC(C)(C)N	82226924	PBWAQRQBLBTHDB-UHFFFAOYSA-N	187.331	0.831	0	40	ACAB	
C[C@H]1OCC[C@@]1(C)C(=O)O	84249293	BYWQLYRFPBSKKP-IYSWYEEDSA-N	144.170	0.886	0	40	ACAB	in-vitro
CN(C)C(=O)C1C[C@@H]2CC[C@H](C1)C2O	85398750	KGFRTMHKRJBBPK-BQKDNTBBSA-N	197.278	0.872	0	40	ACAB	
CNC[C@@H]1C[C@H]1CN1CCOCC1	96509383	ZISGBLSYKULQTD-UWVGGRQHSA-N	184.283	0.174	0	40	ACAB	
CC1=CC(=O)Nc2nonc2N1	100020409	QBABPLHQURZLIX-UHFFFAOYSA-N	166.140	0.337	0	40	ACAB	
NC1[C@H]2CC[C@H]1CC(C(=O)O)C2	100638512	DJEQLHGDLSGBEQ-LHZZQDSXSA-N	169.224	0.835	0	40	ACAB	
C[C@@H]1O[C@@](C)(O)[C@H](C)O[C@]1(C)O	100787905	DFMGATPNJMFDCR-DKXJUACHSA-N	176.212	0.227	0	40	ACAB	
O=C1O[C@@H]2CC=C[C@@H]1C2	102940753	LEPIIFKETJFCNZ-PHDIDXHHSA-N	124.139	0.878	0	40	ACAB	
CC(F)(F)COC[C@H](O)CO	113127928	DUKJMJUUNYEANS-RXMQYKEDSA-N	170.155	0.011	0	40	ACAB	
Nc1ccc([C@H]2CCNC(=O)C2)nc1	199781247	HWVAMRWUVYUULI-ZETCQYMHSA-N	191.234	0.657	0	40	ACAB	
Cn1cc(C(=O)[C@@H]2C[C@H]2C(=O)O)cn1	217827199	VDYHGRRPYAHNNK-RNFRBKRXSA-N	194.190	0.324	0	40	ACAB	
Cc1ccc2nn(C)nc2c1N	218256658	IUVHKGOKGRCSOE-UHFFFAOYSA-N	162.196	0.859	0	40	ACAB	
O=C(O)COc1cc2n(n1)CCCC2	218299810	HWWSYJZHISMYDR-UHFFFAOYSA-N	196.206	0.683	0	40	ACAB	
COC1CC(=CC(=O)O)C1	234636829	RUQUEJVMMZQLBM-UHFFFAOYSA-N	142.154	0.806	0	40	ACAB	
Cn1cc([C@H]2C[C@H]2C(N)=O)cn1	307119971	SIHLJHYMTXNZSM-RNFRBKRXSA-N	165.196	0.009	0	40	ACAB	
CCC[C@@H](C)NCCO	1687475	YGOWPDFSHXDZOL-SSDOTTSWSA-N	131.219	0.757	0	40	ACAB	
C[C@@H]1[C@@H](C(N)=O)C(=O)OC1(C)C	1701143	FTTNAEMJRWNKHM-UHNVWZDZSA-N	171.196	0.059	0	40	ACAB	
Cc1ccnc(N2CCNCC2)c1	2529844	ZFBRKSGGMODDHD-UHFFFAOYSA-N	177.251	0.800	0	40	ACAB	in-vitro
Sc1nnc2n1CCC2	2684328	BLAMYONNSKVLKQ-UHFFFAOYSA-N	141.199	0.513	0	40	ACAB	
NN1Cc2ccccc2CC1=O	3602110	LQEZHGBVYXDFBJ-UHFFFAOYSA-N	162.192	0.445	0	40	ACAB	
CN(C)C/C=C\CN(C)C	4759343	KUEDAAUECWBMLW-WAYWQWQTSA-N	142.246	0.666	0	40	ACAB	
COCC(=O)Nc1cc(C)ccn1	5615768	AYHOROXPWDEZEJ-UHFFFAOYSA-N	180.207	0.975	0	40	ACAB	
Cc1cc[n+](C[C@H](C)C(=O)O)[nH]1	6203424	ARJKQIWTIXNRAC-LURJTMIESA-O	169.204	0.331	0	40	ACAB	
C[C@H]1CN=C(N)C1	13781167	IAGJRVCMUDBZSN-SCSAIBSYSA-N	98.149	0.383	0	40	ACAB	in-vivo
C[C@H](CN)OC[C@H]1CCCO1	14628640	JOSNICIVZRKUDG-HTQZYQBOSA-N	159.229	0.529	0	40	ACAB	
O=C(O)CN1C[C@H]2CC[C@@H]1C2	19093620	UUDNITWWYBIYOX-NKWVEPMBSA-N	155.197	0.555	0	40	ACAB	
N[C@H](CO)c1nc2ccccc2[nH]1	19403053	ZLKMHBJACFTDJS-ZCFIWIBFSA-N	177.207	0.555	0	40	ACAB	
CCS(=O)(=O)c1cccc(CN)c1	20263249	PATBAXHTZOVOMD-UHFFFAOYSA-N	199.275	0.939	0	40	ACAB	
Cc1cccnc1[C@H](O)C(=O)O	21985047	ASUAHMTWEIFRSY-ZETCQYMHSA-N	167.164	0.508	0	40	ACAB	in-vitro
CC(C)Nc1ccc(C(=O)O)nn1	37461825	DCMACCOFTDKEMJ-UHFFFAOYSA-N	181.195	0.995	0	40	ACAB	
C[C@H](O)CNC1CCC1	44480645	AXIOIFOROCMGMP-LURJTMIESA-N	129.203	0.509	0	40	ACAB	
Nc1c(-c2ccccc2)ncn1N	47844220	TWDBUHTUNHGSRG-UHFFFAOYSA-N	174.207	0.846	0	40	ACAB	in-vitro
C[C@@H](N)c1nnnn1-c1ccccc1	62494105	BUPTXQPXEKDURQ-SSDOTTSWSA-N	189.222	0.682	0	40	ACAB	in-vitro
Cc1cnn(C(=O)c2cn[nH]c2)c1	72209722	KFFJFCMFULAXBN-UHFFFAOYSA-N	176.179	0.603	0	40	ACAB	
CCCNC(=O)c1cc(N)nn1C	72338222	RIPYKPRKHIJRLN-UHFFFAOYSA-N	182.227	0.142	0	40	ACAB	
OC[C@]1(O)CCOc2cccnc21	75629399	GUDCDFDMUCDACA-SECBINFHSA-N	181.191	0.044	0	40	ACAB	
C[C@H](CCN)[S@](C)=O	78210796	ZFDQZKLMDYFXPU-SVGQVSJJSA-N	135.232	0.102	0	40	ACAB	in-vitro
OCCC12C3C4C5C3C1C5C42	78446646	FLDYZCGXVRDVFY-UHFFFAOYSA-N	148.205	0.737	0	40	ACAB	
C[C@@H](O)CCNCc1cnn(C)c1	78781738	BMZSHCJGZXDYHY-MRVPVSSYSA-N	183.255	0.281	0	40	ACAB	
COC(=O)c1cnc(OC)c(N)c1	81991107	MBHLSPAJNLINIC-UHFFFAOYSA-N	182.179	0.459	0	40	ACAB	
O=C(O)[C@]12COC[C@H]1C2	82836266	KXQPXWJVQITPAZ-INEUFUBQSA-N	128.127	0.108	0	40	ACAB	
Cn1nccc1[C@@H]1COCCN1	82852958	PAFUQVUJVMLGAV-ZETCQYMHSA-N	167.212	0.081	0	40	ACAB	
CC(C)C1CNC1	83255161	VODADKFVZJNXGJ-UHFFFAOYSA-N	99.177	0.862	0	40	ACAB	in-vitro
C[C@@]1(CO)CNC[C@H]1C(F)(F)F	83294618	LVUQMXDIDLPOLD-RITPCOANSA-N	183.173	0.767	0	40	ACAB	
CCS(=O)(=O)CCCCO	83443316	UUCXQHDEFCPJSI-UHFFFAOYSA-N	166.242	0.194	0	40	ACAB	
OCC12CC(CO)(C1)C2	87493182	JYAXTAAJBSRXMB-UHFFFAOYSA-N	128.171	0.141	0	40	ACAB	
O=C1CC[C@@H]2[C@H](CN[C@H]2C(=O)O)C1	95742902	NVBLNEVPNNXQKL-UIISKDMLSA-N	183.207	0.028	0	40	ACAB	
C[C@@H]1CC[C@@H]1CNCCO	96526524	ASADLXZAHATDMM-HTQZYQBOSA-N	143.230	0.614	0	40	ACAB	
CC(C)N1CC[C@@]2(CNCCO2)C1	96526543	MTNHQXVKWHMIRR-SNVBAGLBSA-N	184.283	0.459	0	40	ACAB	
CCNC(=O)c1ccncc1N	96530025	FRTCMFGQFXNBML-UHFFFAOYSA-N	165.196	0.414	0	40	ACAB	
O=c1nccc2[nH]ccn12	100000553	HVPQJGPSDXISJA-UHFFFAOYSA-N	135.126	0.023	0	40	ACAB	in-vitro
CC[C@@H]1CNCC[C@@H]1C(N)=O	215384218	HRVJWEFLJHLRCQ-RQJHMYQMSA-N	156.229	0.107	0	40	ACAB	
NC[C@H]1C[C@@H]2C[C@@H](CN)[C@@H]1C2	250525781	OTKFKCIRTBTDKK-GJFBTZRYSA-N	154.257	0.566	0	40	ACAB	
CC[C@@]1(C)C[C@]1(N)C(=O)OC	256051234	IIGPNXATCIXAKG-YUMQZZPRSA-N	157.213	0.677	0	40	ACAB	
Cn1cccc1[C@@H]1CNC[C@@H]1C(=O)O	409422453	GAROEAIEAAURSV-SFYZADRCSA-N	194.234	0.413	0	40	ACAB	
CC1(C)COC[C@@H](C(=O)O)O1	950757519	MXCQFTXJYUCZBY-YFKPBYRVSA-N	160.169	0.265	0	40	ACAB	
CN(C)C(=O)n1nnc2ccccc21	152141	SZDIPSOWTZADHA-UHFFFAOYSA-N	190.206	0.961	0	40	ACAB	
O[C@@H]1CC[C@@H](O)C1(Cl)Cl	1689716	CXQAMTQEGSVLDJ-QWWZWVQMSA-N	171.023	0.676	0	40	ACAB	
C[C@@H]1NCCc2[nH]cnc21	1743375	GJMRGFIGPFVORV-YFKPBYRVSA-N	137.186	0.616	0	40	ACAB	in-vitro
CNC(=O)c1ncccc1O	2003742	FGZZGTRXSOYHIF-UHFFFAOYSA-N	152.153	0.147	0	40	ACAB	in-vitro
C=COCCN	2386848	CEYHHQSTMVVZQP-UHFFFAOYSA-N	87.122	0.105	0	40	ACAB	
COC(=O)CCCn1nc(N)cc1C	4342568	STHLLZYRFMFLTM-UHFFFAOYSA-N	197.238	0.727	0	40	ACAB	
NC(=O)[C@@H]1C(=O)O[C@H]2CCCC[C@@H]21	4990957	VNELTPNAGLOGGS-LYFYHCNISA-N	183.207	0.204	0	40	ACAB	
CCC[C@H]1CC(=O)N1	5842885	QPJCYJIZFCJYIR-YFKPBYRVSA-N	113.160	0.675	0	40	ACAB	
CNC[C@]1(C)CCCO1	6067295	CWQAYJVEMMQWGM-ZETCQYMHSA-N	129.203	0.775	0	40	ACAB	in-vitro
N[C@@H](Cc1ccccc1)NCC(=O)O	19321203	PBNAAOPKJMECGG-SECBINFHSA-N	194.234	0.188	0	40	ACAB	
CN1CCCCC[C@@H]1CN	20441428	VCBLNAMNSRVRGZ-MRVPVSSYSA-N	142.246	0.820	0	40	ACAB	
NCc1cc(CO)ccn1	20446517	OUGIEPITFNPGEJ-UHFFFAOYSA-N	138.170	0.033	0	40	ACAB	
NC[C@H](Cc1ccc(F)cc1)C(N)=O	20579988	AOVNHZKZKPEZEX-QMMMGPOBSA-N	196.225	0.428	0	40	ACAB	in-vitro
COc1ccccc1[C@@H](CN)C(=O)O	26895696	DBHXDIUNGGAVSM-MRVPVSSYSA-N	195.218	0.822	0	40	ACAB	
CN(C)/C=C\[N+](=O)[O-]	32149057	JKOVQYWMFZTKMX-ARJAWSKDSA-N	116.120	0.296	0	40	ACAB	
C[C@@](N)(C(=O)O)C(F)F	32302519	RKQHFEJWTUHAIH-BYPYZUCNSA-N	139.101	0.054	0	40	ACAB	
O=C(CC[C@@H]1CCCO1)NCCO	35205883	CVGYDPQPKUOBTR-QMMMGPOBSA-N	187.239	0.054	0	40	ACAB	
O=Cc1ccc2n[nH]nc2c1	35904535	GJBWJHRJXRTAIC-UHFFFAOYSA-N	147.137	0.770	0	40	ACAB	in-vitro
CCN(CCO)C1CCNCC1	37653846	XYNPYOJLNVLWNI-UHFFFAOYSA-N	172.272	0.053	0	40	ACAB	in-vitro
C[C@@H]1CCCC[C@@]1(N)CO	38124443	URNONLWPYLPJGZ-HTQZYQBOSA-N	143.230	0.886	0	40	ACAB	
CCC(CC)[C@H](N)CN	38644115	MFXNMXAUQXIAHJ-SSDOTTSWSA-N	130.235	0.709	0	40	ACAB	
CCOC(=O)c1cnc(CC)[nH]c1=O	39214225	LGRBWCOYHPFTAF-UHFFFAOYSA-N	196.206	0.509	0	40	ACAB	in-vitro
CC(C)N[C@H]1CCN(C)C1	42544414	MZLMGWQXOIZRMW-QMMMGPOBSA-N	142.246	0.689	0	40	ACAB	
CCNC(=O)[C@@H](C)NC(=O)C1CCC1	48314142	GKJADKBRYRKHIN-SSDOTTSWSA-N	198.266	0.427	0	40	ACAB	
C1Cn2c(nnc2CC2CC2)CN1	53709935	AAXTYPXCNICSEB-UHFFFAOYSA-N	178.239	0.334	0	40	ACAB	
Cc1cc(C=O)c[nH]c1=O	72222705	RZSDICQRAWACOU-UHFFFAOYSA-N	137.138	0.496	0	40	ACAB	in-vitro
CC(C)CNC(=O)c1cc(N)nn1C	72338229	QXWWGGSLXMAJJE-UHFFFAOYSA-N	196.254	0.388	0	40	ACAB	
Cn1nc2c(c1O)[C@@H]1CC[C@H](C2)N1	74305149	RENYOKZQMLUIFX-RITPCOANSA-N	179.223	0.475	0	40	ACAB	
CNC(=O)c1cncc(N)c1	77260621	CSAYTNKUIPQFJF-UHFFFAOYSA-N	151.169	0.023	0	40	ACAB	
CC(C)N(C)C[C@@H]1CCN(CCN)C1	79418988	TUPGRHNZFZBUOW-NSHDSACASA-N	199.342	0.607	0	40	ACAB	
COC(=O)C1=CCC[C@H](N)C1	79669816	SNAMLVMZWIPMEV-ZETCQYMHSA-N	155.197	0.597	0	40	ACAB	
C[C@H](O)CCNCC1CCOCC1	82992819	VDDBOGXENXBHNO-VIFPVBQESA-N	187.283	0.774	0	40	ACAB	
CC(C)Nc1nnccc1C(=O)O	87615812	YCBZSTJSPKGXCR-UHFFFAOYSA-N	181.195	0.995	0	40	ACAB	
CN1C(=O)CSC12CCNCC2	95218405	XPBWTXKOMIVZKZ-UHFFFAOYSA-N	186.280	0.271	0	40	ACAB	in-vitro
O=C(O)C1(CO)CC2(CC2)C1	96526981	GTFQDZMNSRBLIK-UHFFFAOYSA-N	156.181	0.624	0	40	ACAB	
C[C@H]1[C@@H]2CNC[C@H](C2)CN1C	103710973	ZOZTXSUKLSCEGM-CIUDSAMLSA-N	154.257	0.546	0	40	ACAB	
CCC/C=C/[C@@H](O)C(=O)O	104715914	ZUYNRZIJQNFCRP-BMMSZFGTSA-N	144.170	0.788	0	40	ACAB	
O=C(O)CC1(F)COC1	107115188	KSPWLWYNFSKBGR-UHFFFAOYSA-N	134.106	0.200	0	40	ACAB	
O=C(O)[C@H]1Cc2nnc(C3CC3)n2C1	107136368	HGQPCXLZWOTNPS-LURJTMIESA-N	193.206	0.412	0	40	ACAB	
Nc1ccc([C@H]2CNC(=O)C2)nc1	199781277	DCYKSVZSKJPCAN-ZCFIWIBFSA-N	177.207	0.267	0	40	ACAB	
C[C@@H](O)c1cccc2cnnn12	212153963	OFARTHAJSJAAFS-ZCFIWIBFSA-N	163.180	0.783	0	40	ACAB	
NCC[C@H]1C[C@@H]2CCC[C@@H]2N1	225751781	MLVCHJBYNYVFCR-CIUDSAMLSA-N	154.257	0.866	0	40	ACAB	
CC1=C[C@@H]2NC(C(=O)O)=C[C@H]2O1	228960847	GDOYPTVVDMQIOD-CAHLUQPWSA-N	167.164	0.229	0	40	ACAB	
C(OCC1CC1)c1n[nH]c2c1CNC2	306143137	XUGMRUYITQLJOR-UHFFFAOYSA-N	193.250	0.940	0	40	ACAB	
CN1C[C@@H](N)CC(F)(F)C1	606302307	BOBBIGOHKVPKFP-YFKPBYRVSA-N	150.172	0.285	0	40	ACAB	
CCN(C)C(=O)c1cn(C)nc1N	953018203	GYBTWWGJMWUUNH-UHFFFAOYSA-N	182.227	0.094	0	40	ACAB	
CC[C@H](C)[C@](F)(C(N)=O)C(=O)O	1561761	AVDTUHXDIGHCSP-FFWSUHOLSA-N	177.175	0.311	0	40	ACAB	
CC(C)(C)C(=O)CS(=O)(=O)O	1759586	ZFJDMBMUTRJTBE-UHFFFAOYSA-N	180.225	0.489	0	40	ACAB	
Cc1nc(S)nc2nc[nH]c12	2524736	RETZWTMHXMVXSV-UHFFFAOYSA-N	166.209	0.950	0	40	ACAB	
N[C@H]1c2ccsc2C(=O)[C@H]1O	3594158	QBYRVKQYQIOGJB-WHFBIAKZSA-N	169.205	0.305	0	40	ACAB	
CCOC(=O)[C@H](C)C(=O)COC	8700345	ODDDUGHVGAOYKN-ZCFIWIBFSA-N	174.196	0.401	0	40	ACAB	
CC(C)N[C@@H]1CCS(=O)(=O)C1	8803677	KWEAOWRIBUGWDC-SSDOTTSWSA-N	177.269	0.172	0	40	ACAB	
NC1=NCCCCC1	13746433	GTLJSJNKRLFVSJ-UHFFFAOYSA-N	112.176	0.918	0	40	ACAB	in-vivo
CC(=O)O[C@@H](C)[C@@H](C)OC(C)=O	14916897	VVSAAKSQXNXBML-OLQVQODUSA-N	174.196	0.890	0	40	ACAB	
NCc1ccc(CN2CCOCC2)o1	16942676	YTAMCIUCGYIQDI-UHFFFAOYSA-N	196.250	0.571	0	40	ACAB	in-vitro
CC(=O)Nc1cc(=O)[nH]c2c1CCC2	16969073	KXSIHOGLYOOZMO-UHFFFAOYSA-N	192.218	0.822	0	40	ACAB	
O=C(O)[C@@H]1CCCN1c1cnccn1	19258333	IQKQAXJPKITSCC-ZETCQYMHSA-N	193.206	0.530	0	40	ACAB	
CCNC(=O)[C@H](N)C(C)C	19519235	CGSZOOCLKWNIAG-ZCFIWIBFSA-N	144.218	0.106	0	40	ACAB	in-vitro
CN(C)CCN(C)C1CCN(C)CC1	19637362	WDDDKFTVWAACJB-UHFFFAOYSA-N	199.342	0.574	0	40	ACAB	
O[C@H]1CCCC[C@H]1N1CCNCC1	19735693	FQHUZPOZJAVZIW-ZJUUUORDSA-N	184.283	0.195	0	40	ACAB	in-vitro
CCS(=O)(=O)CCCCC(=O)O	35319906	PGOXDTPTWXLLBX-UHFFFAOYSA-N	194.252	0.676	0	40	ACAB	
COc1ccc([C@@H](N)CN)cc1	35677121	YLLORXQFHZAMRT-VIFPVBQESA-N	166.224	0.654	0	40	ACAB	
CCOC(=O)[C@@H](CC(=O)O)C(C)=O	39429031	IEMQIKPUEXYLRF-LURJTMIESA-N	188.179	0.229	0	40	ACAB	in-vitro
CCOC(=O)[C@H]1C[C@H]2CC[C@@H]1N2	40443108	PZYIEJIXPMWKPS-CSMHCCOUSA-N	169.224	0.690	0	40	ACAB	
Fc1cccc(-n2cncn2)n1	40712300	IUTHIGHRRBSDIS-UHFFFAOYSA-N	164.143	0.801	0	40	ACAB	in-vitro
CCCNC1COC1	45328862	REKFYMHLHARZBH-UHFFFAOYSA-N	115.176	0.385	0	40	ACAB	
COC(=O)C1(NC2CC2)CCC1	52140277	BZDLOGHVQNVFDN-UHFFFAOYSA-N	169.224	0.834	0	40	ACAB	
CCOC(=O)c1cnc2nccn2c1	71790499	QAWMOVNRHMJIGH-UHFFFAOYSA-N	191.190	0.906	0	40	ACAB	in-vitro
NNc1nc(=O)[nH]c2ccccc12	72236084	GTRILPUYZFUVNY-UHFFFAOYSA-N	176.179	0.209	0	40	ACAB	
O[C@@H]1CCN(c2ncc(Cl)cn2)C1	72411113	RSFDDQTZDRCPAJ-SSDOTTSWSA-N	199.641	0.701	0	40	ACAB	
NC1CCC(N2CCC(O)CC2)CC1	77010789	VOBPNDPHDKQZIW-UHFFFAOYSA-N	198.310	0.713	0	40	ACAB	in-vitro
CNC(=O)[C@@H](N)c1ccccc1F	77269409	NDOQRYFFVIVWJF-QMMMGPOBSA-N	182.198	0.572	0	40	ACAB	
COc1ncnc(NC(C)C)c1N	82488129	NTOAUWBJXDSPMQ-UHFFFAOYSA-N	182.227	0.888	0	40	ACAB	
C[C@@H](CN)c1ncc[nH]1	82835905	ZKVYCQSCJORSLS-YFKPBYRVSA-N	125.175	0.472	0	40	ACAB	
CNc1nccc(C(=O)O)c1N	84095312	PEGIEZDBDXCJQL-UHFFFAOYSA-N	167.168	0.404	0	40	ACAB	in-vitro
Oc1nc(O)c2cc(F)cnc2n1	95629784	LAMMUQIWOZBYSL-UHFFFAOYSA-N	181.126	0.575	0	40	ACAB	
CN(C)C[C@@H]1[C@H](N)C1(C)C	96509624	VJZIVPJSGVTXSZ-RQJHMYQMSA-N	142.246	0.531	0	40	ACAB	
O=C(O)c1cc(F)cc2n[nH]nc12	97053842	UWHVJZFOXUBOHX-UHFFFAOYSA-N	181.126	0.795	0	40	ACAB	in-vitro
O=C(O)[C@H]1C[C@H]2CC[C@H]1NC2	102279851	WKDJJFLIHAQJLC-DSYKOEDSSA-N	155.197	0.459	0	40	ACAB	
CC(C)(C)n1nnc(C(=O)O)n1	108265464	MKXPRLZWGWNEAZ-UHFFFAOYSA-N	170.172	0.126	0	40	ACAB	
CCO[C@@H]1CN[C@@H](C)C1	217849210	QLDIHBWXCOPNQV-BQBZGAKWSA-N	129.203	0.773	0	40	ACAB	
C[C@H]1C[C@H](O)CN1CC1CC1	217872657	ZPFXUVVKSJTCDZ-CBAPKCEASA-N	155.241	0.852	0	40	ACAB	
CCOC(=O)[C@H]1CC[C@@H](O)CS1	225799759	SBAHOLYMMKXUIG-RNFRBKRXSA-N	190.264	0.806	0	40	ACAB	
CN[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257316057	VDYDQHAIBZZZET-OPRDCNLKSA-N	184.283	0.194	0	40	ACAB	
NCC12CCC(CO)(CC1)C2	306145668	MWJGPKUYQZMKKB-UHFFFAOYSA-N	155.241	0.888	0	40	ACAB	
N[C@@H]1CCCc2cnoc2C1	575424861	PNHRNPGGCIAEKP-SSDOTTSWSA-N	152.197	0.881	0	40	ACAB	
Cc1ccn(CO)n1	254464	WXHDUCRTLZRAEA-UHFFFAOYSA-N	112.132	0.141	0	40	ACAB	
CS(=O)(=O)NC1CCCCC1	1621958	JKLMQPFJRZSOBQ-UHFFFAOYSA-N	177.269	0.868	0	40	ACAB	
CC[C@H](C(=O)O)C(C)(C)O	1757882	DIRHXPGALYKHLU-RXMQYKEDSA-N	146.186	0.868	0	40	ACAB	
CCOC(=O)[C@]1(CC)CCOC1=O	4748448	CECVZLLPZCXYAQ-VIFPVBQESA-N	186.207	0.893	0	40	ACAB	
O=[S@]1CCCCO1	5051740	HIBZGXWBEBBKKV-ZETCQYMHSA-N	120.173	0.461	0	40	ACAB	
O[C@@H]1CCOc2ccncc21	20972932	JLLHURQFNKRLRE-SSDOTTSWSA-N	151.165	0.898	0	40	ACAB	
Cc1cc2c(nc1C)[nH]c(=O)n2C	22061290	RNIWKAXDCMVXKQ-UHFFFAOYSA-N	177.207	0.878	0	40	ACAB	in-vitro
C/C=C/[C@H](O)CC(=O)O	31161987	OFCNGPVEUCUWSR-HRJJCQLASA-N	130.143	0.398	0	40	ACAB	biogenic,in-vitro
CNc1ccc(C(N)=O)cn1	33648125	HDWPOVNHZLSOTE-UHFFFAOYSA-N	151.169	0.222	0	40	ACAB	
COC(=O)c1cc2ncc(N)cc2[nH]1	37593694	FLUWEDMGPYMKGI-UHFFFAOYSA-N	191.190	0.932	0	40	ACAB	
O=C1c2ccccc2[C@@H]2NCCN12	39184964	BHTOLNUCTNDTDU-SECBINFHSA-N	174.203	0.744	0	40	ACAB	
CNCCCN1CCOC1=O	41054384	MIPNVRSJBXUAIF-UHFFFAOYSA-N	158.201	0.048	0	40	ACAB	
O[C@@H]1CCN(CC2CCNCC2)C1	42783263	WXVDBFXDHSABOA-SNVBAGLBSA-N	184.283	0.053	0	40	ACAB	
O=C1OCCCN1[C@@H]1CCCNC1	43373213	DOFBXWPQLUJDET-MRVPVSSYSA-N	184.239	0.581	0	40	ACAB	
O=S(=O)(NC1CC1)C1CC1	44444393	WNIPSNBTVBXZLJ-UHFFFAOYSA-N	161.226	0.231	0	40	ACAB	
C[C@H](N)C(F)F	68577594	SKKXZAXLYWERGC-REOHCLBHSA-N	95.092	0.599	0	40	ACAB	in-vitro
CC(C)CNC(=O)c1cc(N)n[nH]1	70646787	HCLUPUWLFFYUHL-UHFFFAOYSA-N	182.227	0.378	0	40	ACAB	
c1cc([C@@H]2COCCN2)ccn1	71495750	JXKIACFCCSSPTM-VIFPVBQESA-N	164.208	0.743	0	40	ACAB	
O=C(O)[C@H]1CCc2[nH]ncc2C1	74338331	SQOPSWGOYYFIGA-YFKPBYRVSA-N	166.180	0.599	0	40	ACAB	in-vitro
C[C@]1(C(=O)O)CCC[C@@H]1N	75528984	XAKRNSMEFCXCML-FSPLSTOPSA-N	143.186	0.589	0	40	ACAB	in-vitro
O[C@H](c1ccncc1)c1nc[nH]n1	75871261	JSBCCVUKDHBGFR-SSDOTTSWSA-N	176.179	0.281	0	40	ACAB	in-vitro
CC(=O)N1CCC[C@H]1COCCO	79390556	NPCHZHHFDCJGJD-VIFPVBQESA-N	187.239	0.006	0	40	ACAB	
CCc1c(C(=O)O)[nH]c(C)c1C(N)=O	82162935	WVQHKUYRDYFEEG-UHFFFAOYSA-N	196.206	0.683	0	40	ACAB	
N[C@H]1CC(=O)N2CCCC[C@@H]12	82406997	VUBAJLGVZNDMGM-BQBZGAKWSA-N	154.213	0.099	0	40	ACAB	in-vitro
CN(C)CCCCNC1COC1	82488550	PJAGFYVSHRBFHV-UHFFFAOYSA-N	172.272	0.317	0	40	ACAB	
NCc1ccnc(C(=O)O)c1	84238825	IUFOZBQMZPRDSW-UHFFFAOYSA-N	152.153	0.239	0	40	ACAB	
OCC1CN(CC(F)F)C1	84989495	BIYUKJHDCDSZRP-UHFFFAOYSA-N	151.156	0.176	0	40	ACAB	
C[C@@](N)(CO)c1cccc(N)c1	95756666	GAIWYSQZMDQRPS-SECBINFHSA-N	166.224	0.435	0	40	ACAB	
NC(=O)[c-]1cccc1	96346747	XAVMRQHCSBMYTD-UHFFFAOYSA-N	108.120	0.504	0	40	ACAB	
Cn1nccc1-c1cc(N)on1	96524297	CXSFLCWFZRXQKC-UHFFFAOYSA-N	164.168	0.657	0	40	ACAB	
O=C1CC[C@H](F)CN1	104681068	STMMVGPLMQFHLS-BYPYZUCNSA-N	117.123	0.235	0	40	ACAB	
Cc1nnc(-c2nonc2N)nc1C	493702	CWAWKTPYHYCJBI-UHFFFAOYSA-N	192.182	0.121	0	40	ACAB	
CNC(=O)NC(C)(C)C	1602385	DFIFVMZOFMQSAG-UHFFFAOYSA-N	130.191	0.714	0	40	ACAB	
CCCCSC[C@H](N)C(=O)O	1724846	FFGXHYXBEDRCNM-LURJTMIESA-N	177.269	0.932	0	40	ACAB	
COCCC(=O)COC	1868210	WDVLUEIBBKAGNQ-UHFFFAOYSA-N	132.159	0.238	0	40	ACAB	in-vitro
CCO[C@H]1CCC(=O)N1	4100118	ZXRWQRYMEYRQKX-LURJTMIESA-N	129.159	0.259	0	40	ACAB	in-vitro
CO[C@@]1(C)CCC(=O)O1	5369658	UFWOAJCTIVFURG-ZCFIWIBFSA-N	130.143	0.686	0	40	ACAB	
NS(=O)(=O)c1ccc2c(c1)CCN2	6658130	OUKHIWJLLBKKKN-UHFFFAOYSA-N	198.247	0.302	0	40	ACAB	in-vitro
CN1CCn2ccnc2C1	18558702	CFAPHOLBVIDQAZ-UHFFFAOYSA-N	137.186	0.329	0	40	ACAB	
C[C@@H](NC(N)=O)C(=O)NC1CCCC1	33028068	MVNIRTTXWFDONB-ZCFIWIBFSA-N	199.254	0.102	0	40	ACAB	
C[C@@H](F)CCO	34227194	YSAZHINBXCWZTE-SCSAIBSYSA-N	92.113	0.727	0	40	ACAB	
C[C@H]1CC[C@@H](C)C(=O)N1	34370380	VYWOCYQKOFMHKF-RITPCOANSA-N	127.187	0.921	0	40	ACAB	
OCCCCn1cncn1	35650051	WMOLRTKCXVTIFO-UHFFFAOYSA-N	141.174	0.051	0	40	ACAB	
Cc1cc(CCC(=O)O)[nH]n1	49804587	OZNSWMLHOIAHEB-UHFFFAOYSA-N	154.169	0.735	0	40	ACAB	
CC(=O)Nc1nc2c(s1)CNC2	62215070	ICNYOZGDPQQBAO-UHFFFAOYSA-N	183.236	0.705	0	40	ACAB	
Cc1ncc2c(n1)CNCC2	68587318	SOTVGSLUVOXBFX-UHFFFAOYSA-N	149.197	0.431	0	40	ACAB	
C[C@H]1C[C@@H](CN)CCO1	69857856	KNCAVDCDYJAUJB-BQBZGAKWSA-N	129.203	0.760	0	40	ACAB	in-vitro
CNc1cccc(N)n1	72230859	GEBXBSQVHUADFD-UHFFFAOYSA-N	123.159	0.706	0	40	ACAB	
OCCN1CCCC[C@@H]1c1cc[nH]n1	72381332	KLLCEXAPZLHCSQ-SNVBAGLBSA-N	195.266	0.929	0	40	ACAB	
Cn1cc2c(n1)CC[C@H]2C(=O)O	74338329	OOVLWAZKVXSRRJ-RXMQYKEDSA-N	166.180	0.535	0	40	ACAB	
CC(C)(N)CCN	78724515	WSDOLNVCEVYCJQ-UHFFFAOYSA-N	102.181	0.073	0	40	ACAB	in-vitro
COCc1snnc1C(=O)O	82399504	AFCJIVOARODLGD-UHFFFAOYSA-N	174.181	0.383	0	40	ACAB	
COCCOc1ccncc1C(=O)O	85652907	GLDWWHTVYJQDAE-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	
CO[C@@H](C)c1nccc(=O)[nH]1	86574258	BDESDKTYVGABEB-YFKPBYRVSA-N	154.169	0.477	0	40	ACAB	
NNc1ccc2cn[nH]c2n1	89157583	WWOFHLIDXGDERX-UHFFFAOYSA-N	149.157	0.244	0	40	ACAB	in-vitro
COC(=O)C1(C(=O)O)CCOCC1	90513091	AFDILZPEVGQEQU-UHFFFAOYSA-N	188.179	0.041	0	40	ACAB	
OCCn1ccc(-c2ccccn2)n1	95830661	PPJDILKSSGWOHQ-UHFFFAOYSA-N	189.218	0.937	0	40	ACAB	
Cc1noc(-c2cccn2CCN)n1	96517058	DQEDALOTGSFXNJ-UHFFFAOYSA-N	192.222	0.805	0	40	ACAB	
C[C@H]1CNC(=O)CC(=O)C1	104629753	ZWNPDHZUUNKFDT-RXMQYKEDSA-N	141.170	0.102	0	40	ACAB	
COCCNc1cncc(N)c1	122057121	JFQWUMYGJCHOSW-UHFFFAOYSA-N	167.212	0.722	0	40	ACAB	
OCc1cnc2[nH]ncc2c1	144252881	GBGGWCRLSSCPJE-UHFFFAOYSA-N	149.153	0.450	0	40	ACAB	
O=C1CCN[C@H](c2ccncc2)N1	206543843	MDEUOIHERZKKNC-VIFPVBQESA-N	177.207	0.190	0	40	ACAB	
O=C(O)C(F)(F)[C@@H]1CCCNC1	217481208	RNQWONMXDVCHSO-RXMQYKEDSA-N	179.166	0.706	0	40	ACAB	
N[C@H]1C[C@H]2C[C@H](O)C[C@H]2C1	250512281	CQZPRWFZMVAJOG-HZFNTPMKSA-N	141.214	0.495	0	40	ACAB	
CCN[C@@H]1CCOC2(COC2)C1	575483974	SZPLQSNMKXBHAH-MRVPVSSYSA-N	171.240	0.544	0	40	ACAB	
Cc1nccnc1N[C@@H]1COC[C@H]1F	585297345	BDOYGENIGXTDPJ-HTQZYQBOSA-N	197.213	0.934	0	40	ACAB	
Cn1cc(COc2cnccn2)cn1	585655191	WISLSMGDEGALRW-UHFFFAOYSA-N	190.206	0.789	0	40	ACAB	
CP(C)(=O)c1cnc(N)cn1	1857786930	PGRAEPLJXSJKTR-UHFFFAOYSA-N	171.140	0.307	0	40	ACAB	
Nc1nc2ccc(Cl)cc2[n+]([O-])n1	18720	OXILOAZZXVNKSG-UHFFFAOYSA-N	196.597	0.499	0	40	ACAB	
COc1ccc(C)[n+]([O-])n1	331895	PGVUKMGRWXZNSD-UHFFFAOYSA-N	140.142	0.032	0	40	ACAB	
S=c1[nH]nc2scnn12	1657458	WNZPQPFPORBBPG-UHFFFAOYSA-N	158.211	0.848	0	40	ACAB	
CCCCC(=O)Nc1nnn(C)n1	1858099	BCVYIYDYDYYTKU-UHFFFAOYSA-N	183.215	0.339	0	40	ACAB	
C[C@]1(c2cccs2)NC(=O)NC1=O	2048442	WDAZLLRXKDSCLR-MRVPVSSYSA-N	196.231	0.803	0	40	ACAB	in-vitro
CCCc1c(C)nc2nnnn2c1O	2518781	XEQMYZIZGIUJFZ-UHFFFAOYSA-N	193.210	0.486	0	40	ACAB	
COP(=O)(CCO)OC	2584451	TZPPDWDHNIMTDQ-UHFFFAOYSA-N	154.102	0.465	0	40	ACAB	in-vitro
N=[S@@](N)c1cnc(N)s1	4531770	VIFFIYNNCFQERJ-UHFFFAOYSA-N	162.243	0.339	0	40	ACAB	
N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1CC2	4827999	VFQPATLMWOXSLQ-VGRMVHKJSA-N	167.208	0.611	0	40	ACAB	
C[C@@H]1C[C@@H](O)[C@H](C)CN1	4843854	JDAPNCWTYAIVCT-FSDSQADBSA-N	129.203	0.365	0	40	ACAB	
O=C(NC1CCNCC1)c1ccco1	4910451	OFIYCVSDCXIQFF-UHFFFAOYSA-N	194.234	0.761	0	40	ACAB	
CCc1c(C)nc2nc(N)nn2c1C	4985174	DJSYEDVPQDONMI-UHFFFAOYSA-N	191.238	0.886	0	40	ACAB	
NCc1ccc2cc[nH]c(=O)c2c1	6737458	FBOWJHZNHMRKKV-UHFFFAOYSA-N	174.203	0.987	0	40	ACAB	
CNC(=S)NCCc1cnc[nH]1	13741785	MRRGISSXOKOWTB-UHFFFAOYSA-N	184.268	0.046	0	40	ACAB	
COc1ccc(OC)c(CNN)c1	19166829	IBHNUZWYEWPYTM-UHFFFAOYSA-N	182.223	0.667	0	40	ACAB	
CCC[C@@H](C)CNN	20252012	QAAYYKJZYFIYES-ZCFIWIBFSA-N	116.208	0.886	0	40	ACAB	
O=C(O)[C@@H]1C2CCN1CC2	23933818	BSOXXQCXLBTRBM-LURJTMIESA-N	141.170	0.165	0	40	ACAB	
CSc1nc(O)c(N)c(O)n1	25492157	SJUBVFWOTVLTGG-UHFFFAOYSA-N	173.197	0.192	0	40	ACAB	
CCCn1ccc(CO)n1	26547501	SJVVWYABOVAVGH-UHFFFAOYSA-N	140.186	0.785	0	40	ACAB	
CN(C)Cc1nc(CN)cs1	30714450	RVBGKHIIBCJMIE-UHFFFAOYSA-N	171.269	0.663	0	40	ACAB	in-vitro
C[C@@H](O)c1cc[nH]n1	37908560	CABHXTNYNGUYFF-SCSAIBSYSA-N	112.132	0.463	0	40	ACAB	in-vitro
COc1cccc(C(N)=O)c1F	39116354	LYVBJVKUMUKIQD-UHFFFAOYSA-N	169.155	0.933	0	40	ACAB	
Cc1cccc(C[C@H](N)CO)n1	44463765	SPCGSHGMBJSPRN-QMMMGPOBSA-N	166.224	0.252	0	40	ACAB	
COC(=O)[C@@]1(C)CN(C)CCC1=O	60091308	HOCCMCFPXFNQQT-VIFPVBQESA-N	185.223	0.070	0	40	ACAB	
CC(=O)NCc1ccnc(N(C)C)c1	69416388	BKIVWGJUNJZCKF-UHFFFAOYSA-N	193.250	0.784	0	40	ACAB	
CC(=O)c1cnn(C)c1N	71790747	IRMMPGYRIXATFO-UHFFFAOYSA-N	139.158	0.205	0	40	ACAB	in-vitro
Cc1c(O)cc(N)cc1C(=O)O	72193768	MBMFYWDQFUONAO-UHFFFAOYSA-N	167.164	0.981	0	40	ACAB	
O=C(O)c1cncn1C1CC1	76589301	DYSGRHCXXAJAQR-UHFFFAOYSA-N	152.153	0.916	0	40	ACAB	
C[C@H](O)CO[C@@H](C)CO[C@H](C)CO	80360618	LCZVSXRMYJUNFX-YIZRAAEISA-N	192.255	0.170	0	40	ACAB	
CS(=O)(=O)[C@@H]1CCC[C@H](O)C1	82163158	QXLWUYPXQYJLNB-NKWVEPMBSA-N	178.253	0.335	0	40	ACAB	in-vitro
Cn1ccc([C@H]2CCCNC2)n1	82403274	JJZYWVNRQVVCJE-QMMMGPOBSA-N	165.240	0.887	0	40	ACAB	
c1cnnc([C@@H]2CCNC2)c1	82840251	KSRWKOAMFZVBQA-SSDOTTSWSA-N	149.197	0.554	0	40	ACAB	
C[C@@]1(C(F)(F)F)CNC[C@H]1C(=O)O	83294604	AKAMISPZMDFNEG-UJURSFKZSA-N	197.156	0.859	0	40	ACAB	
O=C(O)c1nc2c(Cl)ncnc2[nH]1	84252481	DNCAWBLRBIPPFI-UHFFFAOYSA-N	198.569	0.705	0	40	ACAB	
NCc1cn[nH]c1C(F)F	85654870	VEUKOXXMVUGSCO-UHFFFAOYSA-N	147.128	0.806	0	40	ACAB	
CC[C@]1(C)CNC[C@@H](C)N1	96125872	QWYAKSBEBDNWID-HTQZYQBOSA-N	142.246	0.736	0	40	ACAB	
COC(=O)CCc1nnc2n1CCC2	96509937	YJBCGANLQKNGAH-UHFFFAOYSA-N	195.222	0.330	0	40	ACAB	
COC[C@H](O)C1(CO)CCCC1	96527343	IOBJDLDGNMXGKS-QMMMGPOBSA-N	174.240	0.546	0	40	ACAB	
COc1cccc2[nH]ncc(=O)c12	220182708	MAIXQAWVNZRFCJ-UHFFFAOYSA-N	176.175	0.932	0	40	ACAB	
N[C@@H]1C[C@H]1[C@H]1CCCO1	252505847	NXTPBKOURBYXFN-FSDSQADBSA-N	127.187	0.513	0	40	ACAB	
CC(C)(C)OC(=O)NC[C@H](O)CF	257811065	AWZUCIJZJKOZFP-ZCFIWIBFSA-N	193.218	0.842	0	40	ACAB	
CCC(=O)NC[C@](C)(COC)OC	575610809	BKDOMYMWYFSPBR-SECBINFHSA-N	189.255	0.564	0	40	ACAB	
CC[C@@H](C)[C@@H](N)C1(O)COC1	584883991	NHTNVXLLEJUAEZ-RNFRBKRXSA-N	159.229	0.121	0	40	ACAB	
Cc1ccn2nc(N)cc2n1	642883131	DOUHRDKNFXCXBP-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
CNc1ccncc1N	493458	CACZIDDDEFIYTF-UHFFFAOYSA-N	123.159	0.706	0	40	ACAB	in-vitro
C[C@@]1(O)C(=O)Nc2ccccc21	895906	XCHBYBKNFIOSBB-VIFPVBQESA-N	163.176	0.846	0	40	ACAB	endogenous,in-man
Nc1ccc(S(=O)(=O)O)c(O)c1	1587807	GPLYAUJTVOYYTL-UHFFFAOYSA-N	189.192	0.221	0	40	ACAB	
O=Cc1ccc(COCCO)o1	1614155	JWBVUBRHNPJPOJ-UHFFFAOYSA-N	170.164	0.601	0	40	ACAB	
C=COCCNCCOC=C	1679838	XYZOZJCEKYPOHC-UHFFFAOYSA-N	157.213	0.896	0	40	ACAB	
CNc1nnnn1Cc1ccccc1	1726512	TUEVCWKKQXXVTO-UHFFFAOYSA-N	189.222	0.763	0	40	ACAB	
CC[C@@H]1SC(=O)N(CCN)C1=O	4554243	VEUQMWZVGLSXEA-YFKPBYRVSA-N	188.252	0.419	0	40	ACAB	
Cc1nn(C)c2[nH]ncc12	5322418	UDMCXTHYBBIVGB-UHFFFAOYSA-N	136.158	0.605	0	40	ACAB	
CC(C)(C)NC(=O)C(=O)NC1CC1	6298307	SRCVNEMZKMLUFT-UHFFFAOYSA-N	184.239	0.180	0	40	ACAB	
Cc1cc(-c2nnc(N)o2)no1	6720930	NDDNATQSRAIWNX-UHFFFAOYSA-N	166.140	0.615	0	40	ACAB	
Cc1c[nH]cc(C(=O)O)c1=O	8548740	GGFJMMODEZOLIY-UHFFFAOYSA-N	153.137	0.382	0	40	ACAB	in-vitro
CCO[P@@](=O)(O)CSC(=N)N	16688025	OYNHJKPZCVRUTP-UHFFFAOYSA-N	198.184	0.792	0	40	ACAB	
O=Cc1nc2c(o1)CCC2	18491505	DKULZUUICPMBSD-UHFFFAOYSA-N	137.138	0.976	0	40	ACAB	
C/N=c1/ccccn1C	19143263	YTIQFTPTAXWDTB-FPLPWBNLSA-N	122.171	0.556	0	40	ACAB	
CC(C)(C)[C@H](N)CN	19367838	KKMKAWJAGGJWTJ-RXMQYKEDSA-N	116.208	0.319	0	40	ACAB	in-vitro
O=C([C@H]1CCNC1)N1CCCCC1	19686050	ANIJPUFKQQMKKS-VIFPVBQESA-N	182.267	0.608	0	40	ACAB	
CN(C)CCCn1cnnc1S	20583538	SRCFNCMVYYHKCL-UHFFFAOYSA-N	186.284	0.519	0	40	ACAB	
CC[C@H](C)NC(=O)CCN	22173373	UOZOLZSKMCSZIW-LURJTMIESA-N	144.218	0.250	0	40	ACAB	in-vitro
NC(=O)C1CCN(C(=O)C2CC2)CC1	22251109	CIVUVCUPZGVLIW-UHFFFAOYSA-N	196.250	0.120	0	40	ACAB	in-vitro
CC(C)(C)c1cc(N)nc(=O)[nH]1	41168119	AFENYUGWTOQVPP-UHFFFAOYSA-N	167.212	0.650	0	40	ACAB	
FCCO[C@H]1CCCNC1	42775845	YDJXIGXOQACLMU-ZETCQYMHSA-N	147.193	0.725	0	40	ACAB	in-vitro
O=c1cnc2ccccc2cn1	44563909	VGERIVJMRIOZET-UHFFFAOYSA-N	158.160	0.990	0	40	ACAB	
Cc1c(C(=O)O)cnn1CCN(C)C	54433460	BJRJXUNSSZANNS-UHFFFAOYSA-N	197.238	0.451	0	40	ACAB	
FC1(F)[C@@H]2CCNC[C@@H]21	57219061	WNYYRDKLJMIYSK-UHNVWZDZSA-N	133.141	0.861	0	40	ACAB	
CCO[C@H]1C[C@H](O)C12CCNCC2	71372330	WBKRQCLCXTYBRL-IUCAKERBSA-N	185.267	0.526	0	40	ACAB	in-vitro
Nc1cc(-n2ccnc2)ncn1	72192631	HUPCLYFAVVDMRB-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
Cc1cc([C@@H](C)O)c[nH]c1=O	72222713	DADMFWYEWRDLLL-ZCFIWIBFSA-N	153.181	0.737	0	40	ACAB	
COc1cc(N)cc(O)c1	81915418	ILTCFIIXWWUIPC-UHFFFAOYSA-N	139.154	0.983	0	40	ACAB	in-vitro
NCCn1cc(-c2ccccc2)nn1	82010216	IDXSJDACFIXJHA-UHFFFAOYSA-N	188.234	0.904	0	40	ACAB	
CN1CC[C@H]2[C@@H](C1)[C@@H]2C(=O)O	82406713	MRZXXVOLZJSEDN-RRKCRQDMSA-N	155.197	0.269	0	40	ACAB	
Oc1cc([C@H]2CCCNC2)[nH]n1	83270413	HIPVSDDOUKBLTQ-LURJTMIESA-N	167.212	0.582	0	40	ACAB	
CN(C)[C@@H](Cc1ccccn1)C(=O)O	84454850	VVMYUKOXYYEWJU-VIFPVBQESA-N	194.234	0.639	0	40	ACAB	
Cn1nccc1[C@@H](O)C1(CN)CCC1	85396392	NKWOBSCYRQEHIX-SECBINFHSA-N	195.266	0.583	0	40	ACAB	
CC(=O)NCCN1NC12CCCC2	85696823	GUSIREGCEMJPEQ-UHFFFAOYSA-N	183.255	0.213	0	40	ACAB	
N[C@H]1CCCN(C2=NCCS2)C1	96516572	GFXQNLZWIRRTLY-ZETCQYMHSA-N	185.296	0.512	0	40	ACAB	
Cc1cc2nc3n(c(=O)c2[nH]1)CCC3	96530272	WQBJGOPORFOBLX-UHFFFAOYSA-N	189.218	0.979	0	40	ACAB	
O=C(O)c1c[nH]nc1[C@@H]1CCOC1	98210286	MYMYOTFLPMTPQP-RXMQYKEDSA-N	182.179	0.612	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1CN2	100024151	UXAWXZDXVOYLII-JGVFFNPUSA-N	198.266	0.968	0	40	ACAB	
CN1C[C@@H]2CC[C@@H](C1)C2N	100269542	OMNZTTYSHLWCDQ-BQBZGAKWSA-N	140.230	0.285	0	40	ACAB	
CC1=CC=CN/C1=C(\N)N=O	100800259	YIBWTWSINGSDFJ-VOTSOKGWSA-N	151.169	0.944	0	40	ACAB	
C[C@]12C[C@H]3C[C@@H]1[C@H](C(=O)O2)[C@@H]3C(=O)O	104104185	QVHHCDSVUXLADY-RNNBSPCSSA-N	196.202	0.659	0	40	ACAB	
O=C(O)[C@H]1CCCn2nccc21	107120729	ZBFRKPKEJMVQSV-LURJTMIESA-N	166.180	0.845	0	40	ACAB	
CC1(C)[C@H]2CC[C@@](C(N)=O)(C2)[C@H]1O	108624822	UUBGCPAHCMEYAN-MHYGZLNHSA-N	183.251	0.659	0	40	ACAB	
OC[C@@H]1C[C@@H]2CC[C@H]1O2	196170736	VCNMKDHFISMVQL-LYFYHCNISA-N	128.171	0.546	0	40	ACAB	
CN1CCC(=O)CC12CCOCC2	238331294	IQEROJUTLGPJSE-UHFFFAOYSA-N	183.251	0.830	0	40	ACAB	
CC1(C)SC[C@@H]1NS(C)(=O)=O	306464456	MZKPVVGTQSQIAZ-YFKPBYRVSA-N	195.309	0.430	0	40	ACAB	
Fc1cnc(N2C[C@H]3C[C@H]2CO3)nc1	575608043	YYCKCOGMDQZULL-JGVFFNPUSA-N	195.197	0.593	0	40	ACAB	
COC(=O)[C@H]1C[C@@H](N)CC(F)(F)C1	953033970	IHURQQOUYCLBDL-NTSWFWBYSA-N	193.193	0.922	0	40	ACAB	
N[C@@]1(C(=O)O)C[C@H]2CC[C@@H]1C2	402686	MPUVBVXDFRDIPT-BBVRLYRLSA-N	155.197	0.589	0	40	ACAB	
C/C=C/CCO	1845733	FSUXYWPILZJGCC-NSCUHMNNSA-N	86.134	0.945	0	40	ACAB	
NC(=O)c1cc2ccccn2n1	2527295	FBPSKWNKTAQKFC-UHFFFAOYSA-N	161.164	0.433	0	40	ACAB	in-vitro
O=C(c1cc2ccccc2o1)C(O)O	2559763	FFMFCXVRSYZALS-UHFFFAOYSA-N	192.170	0.926	0	40	ACAB	
COc1cc(-c2nn[nH]n2)ccc1O	2784248	ODAXBFZKBKYTGD-UHFFFAOYSA-N	192.178	0.581	0	40	ACAB	in-vitro
C[C@@H]1C[C@@H](O)CC(C)(C)N1	4299076	ONDFBGMLXISNCV-RNFRBKRXSA-N	143.230	0.898	0	40	ACAB	
Cc1nc2ccccn2c1C(N)=O	5424930	UQAQWKIENIYXHR-UHFFFAOYSA-N	175.191	0.742	0	40	ACAB	
CCCNC(=O)C(=O)N(CC)CC	6879422	DUPAHIYHYTVVJD-UHFFFAOYSA-N	186.255	0.381	0	40	ACAB	
Cc1cc(C)nc(NC(N)=O)n1	8549383	HPESIEMQOWLZRA-UHFFFAOYSA-N	166.184	0.584	0	40	ACAB	
CC(C)c1nnc(C(=O)O)o1	21302740	FNVVCBJRDHVXOL-UHFFFAOYSA-N	156.141	0.891	0	40	ACAB	
COC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1	22204094	ZGVJCGNGCLAOIV-SSDOTTSWSA-N	199.250	0.806	0	40	ACAB	
CCCCS(=O)(=O)CCO	35327296	RBMORHGGDCFDNG-UHFFFAOYSA-N	166.242	0.194	0	40	ACAB	
CC[C@@H](C(=O)O)n1cncn1	37374115	LAYDUKJXMMUPBE-YFKPBYRVSA-N	155.157	0.314	0	40	ACAB	
CC(=O)c1c(C)nn(C)c1N	38265428	SYAUYDVLRRJHKT-UHFFFAOYSA-N	153.185	0.513	0	40	ACAB	
Cc1ccc(S(N)(=O)=O)cn1	39053919	RPLBYMXKOXFVNR-UHFFFAOYSA-N	172.209	0.037	0	40	ACAB	in-vitro
CC(=O)N1[C@@H](C)CNC[C@@H]1C	39070238	GMIYNBYIVKBBTO-BQBZGAKWSA-N	156.229	0.215	0	40	ACAB	
Cc1c[nH]c(=O)c(C)c1	39212460	WAAZXEKEWCYLEE-UHFFFAOYSA-N	123.155	0.992	0	40	ACAB	
CCOC(=O)c1cn[nH]c1NC(C)=O	39616732	VXPNQAVZOJQXJV-UHFFFAOYSA-N	197.194	0.545	0	40	ACAB	
CC(C)(C)CNC(N)=O	40494801	XTNMUWVPABAFRL-UHFFFAOYSA-N	130.191	0.701	0	40	ACAB	in-vitro
NCC[S@](=O)c1ccccc1F	40954752	MVWOSIPMIMLXLZ-GFCCVEGCSA-N	187.239	0.892	0	40	ACAB	in-vitro
O=C(OC[C@H]1CCNC1)C1CCC1	42769303	FBXCNUQRPAUDJC-QMMMGPOBSA-N	183.251	0.939	0	40	ACAB	
NC[C@H](F)C(F)(F)F	44248623	JFZSMCOKEWTTBJ-REOHCLBHSA-N	131.072	0.846	0	40	ACAB	
CCN1CCC[C@@H]1N(C)CCCN	45796266	NUSLQTFTUYOMOD-SNVBAGLBSA-N	185.315	0.709	0	40	ACAB	
CN(C)C(=O)[C@@H]1CCC[C@H](N)C1	55086523	QCXYZVDUCFHTTO-SFYZADRCSA-N	170.256	0.592	0	40	ACAB	in-vitro
CCOC(=O)CNCC1(C)COC1	70616953	GVIWIWBQPPHKOS-UHFFFAOYSA-N	187.239	0.176	0	40	ACAB	
COCCNCc1ccn(C)n1	70621316	TZVJZNLQHNMAKQ-UHFFFAOYSA-N	169.228	0.156	0	40	ACAB	
CCCc1cc(CO)n[nH]1	72226146	ZYCYGSSYUWUVLK-UHFFFAOYSA-N	140.186	0.855	0	40	ACAB	
Nc1cc([C@@H]2CCCO2)n[nH]1	72226774	CKIXUKPEHKUCPP-LURJTMIESA-N	153.185	0.843	0	40	ACAB	in-vitro
COc1c(CC(=O)O)c(C)nn1C	75086208	BMJWNIDLFQPDLY-UHFFFAOYSA-N	184.195	0.364	0	40	ACAB	
F[C@H]1CCN(C2CCNCC2)C1	79065823	BVIBYYCIBCALCP-QMMMGPOBSA-N	172.247	0.782	0	40	ACAB	
C[C@H](O)C(F)F	81915110	AKVKBTWZKYWPNV-REOHCLBHSA-N	96.076	0.632	0	40	ACAB	
COC[C@H](O)C1(CN)CC(C)C1	85396567	GBMJEQVMIIHGJL-MGURRDGZSA-N	173.256	0.369	0	40	ACAB	
Nc1cc2c(cc1F)CNC2=O	89211417	RCTISGMYSBVFPB-UHFFFAOYSA-N	166.155	0.651	0	40	ACAB	
Nc1cn(CCF)nc1C(=O)O	95098605	FDBIORNCGMHRMS-UHFFFAOYSA-N	173.147	0.133	0	40	ACAB	
O=C(O)C12CCN(CC1)C2	95775093	CWVQBVRGOKBTQJ-UHFFFAOYSA-N	141.170	0.167	0	40	ACAB	in-vitro
O=Cc1c(O)cc(O)c(C=O)c1O	95830575	XMOLQZRXGOOMRJ-UHFFFAOYSA-N	182.131	0.428	0	40	ACAB	in-vitro
Cc1nsc(-c2nnc(N)o2)n1	96024096	YNPHZSNTHUFWPL-UHFFFAOYSA-N	183.196	0.479	0	40	ACAB	
COC(=O)c1nnc2n1CCCCC2	96509947	HTQVQDXHHBDBKM-UHFFFAOYSA-N	195.222	0.791	0	40	ACAB	
O[C@@H]1[C@H]2[C@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]1[C@@H]5[C@@H](O)[C@@H]24	100693362	RQPANVDSQXLBNR-BLLDYNEQSA-N	178.231	0.096	0	40	ACAB	
O=C1NCCCCCN1	104584308	RFOHSZFQYMEWMH-UHFFFAOYSA-N	128.175	0.470	0	40	ACAB	
NC1(c2ccc(O)nc2)CC1	104681129	NKMDUJRLSAHWFH-UHFFFAOYSA-N	150.181	0.735	0	40	ACAB	
CN1C[C@@H]2C[C@]2(C(=O)O)C1	104685093	AICGDXIQDWDUFG-FSPLSTOPSA-N	141.170	0.023	0	40	ACAB	
c1cnn(C[C@H]2CCCNC2)n1	108285936	PAHAGNVNAJBUTE-QMMMGPOBSA-N	166.228	0.278	0	40	ACAB	
C[C@H]1[C@H]2CCN1C[C@@H](N)C2	118331888	OFHDKCBZRNSHMN-FXQIFTODSA-N	140.230	0.428	0	40	ACAB	
CCNC(=O)[C@@H]1CC2(CCC2)CN1	256052189	MHDRRXZXCQDWPL-QMMMGPOBSA-N	182.267	0.655	0	40	ACAB	
Cn1cncc1CN1CCOCC1	258038609	FBQCGCLMITYKCD-UHFFFAOYSA-N	181.239	0.252	0	40	ACAB	
CC1(C)CO[C@@](C)(CN)N1[O]	503950071	RMWSDEGPLPDGED-ZETCQYMHSA-N	159.209	0.118	0	40	ACAB	
CC1(C)OC(=O)C[C@@H]1CC(=O)O	518913	NQWMPKJASNNZMJ-YFKPBYRVSA-N	172.180	0.803	0	40	ACAB	biogenic
COc1cc(C)nc(NC(N)=S)n1	535670	QZKUAGTZVSTUDG-UHFFFAOYSA-N	198.251	0.449	0	40	ACAB	
CCC[C@](F)(C(N)=O)C(=O)O	1561756	ZYCPUOIGRRDURM-LURJTMIESA-N	163.148	0.065	0	40	ACAB	
CNC(=O)CCCCC(=O)NC	1605306	XBXOTDRZQLRKDY-UHFFFAOYSA-N	172.228	0.039	0	40	ACAB	
Cc1n[nH]c(=O)n1-c1ccccc1	4072976	CCPJMTJIFZSNOH-UHFFFAOYSA-N	175.191	0.869	0	40	ACAB	in-vitro
CNC1=NCCCC1	5158898	COYBWDBKVQRBJX-UHFFFAOYSA-N	112.176	0.788	0	40	ACAB	in-vitro
CC[C@H](C)C(C(=O)O)C(=O)O	5599234	IPMIXNDGJJXXJG-BYPYZUCNSA-N	160.169	0.818	0	40	ACAB	
O=C1N[C@@H](O)c2c(F)cccc2O1	5664468	YZGCYQLVTCYORX-ZETCQYMHSA-N	183.138	0.919	0	40	ACAB	
N[C@H]1CCCCC[C@H]1N	5842613	DBBUVLSRTWYISN-KNVOCYPGSA-N	128.219	0.605	0	40	ACAB	
C[C@]12C[C@H]3OC(=O)C[C@@]3(CCO1)O2	13380091	QIUBALCNECIHCV-BWVDBABLSA-N	184.191	0.598	0	40	ACAB	biogenic
CO[C@H](CN)C(C)C	14628662	ORBDGFSVVFALPZ-ZCFIWIBFSA-N	117.192	0.616	0	40	ACAB	in-vitro
O=C1N[C@@H](C2CC2)[C@H]1C1CC1	19440743	LTBDDWCJEZDEJJ-SFYZADRCSA-N	151.209	0.921	0	40	ACAB	
NC[C@@]1(O)CCc2ccc(F)cc21	19727341	XVKDJDCBVTYRIC-JTQLQIEISA-N	181.210	0.918	0	40	ACAB	
NCc1cc2c(=O)[nH]cnc2s1	19773130	VKYZFILWLQCMEQ-UHFFFAOYSA-N	181.220	0.443	0	40	ACAB	
NCc1ccnc(OCCN2CC2)c1	20357687	KTWBOYRYQNYQKS-UHFFFAOYSA-N	193.250	0.235	0	40	ACAB	
N[C@H]1CCC[C@@H]1CO	33961353	JFLVVCGMJYMWML-RITPCOANSA-N	115.176	0.106	0	40	ACAB	in-vitro
C[C@@]1(CO)CCCC(=O)N1	34300053	BXPUUCFMRWKGQO-ZETCQYMHSA-N	143.186	0.038	0	40	ACAB	
C[C@H]1C=C[C@@H](C)[C@H]2C(=O)N[C@H]12	45069789	PBSLTWLFGSEETL-ULAWRXDQSA-N	151.209	0.943	0	40	ACAB	
Cc1nnc(SC2CNC2)s1	54931805	VSYXQAQUFLZINT-UHFFFAOYSA-N	187.293	0.910	0	40	ACAB	
NC[C@@H]1CC[C@H]1CF	82163061	XSNOQHJFYRWETK-WDSKDSINSA-N	117.167	0.941	0	40	ACAB	
COCC1(CCN)CC1	82411106	MNZZFOLBYDXLJE-UHFFFAOYSA-N	129.203	0.762	0	40	ACAB	
O=C(O)c1ncn2c1CCCC2	82851844	KTNSTKIQHRRDKI-UHFFFAOYSA-N	166.180	0.918	0	40	ACAB	
CN1CC[C@]2(CCN2)C1	83255008	SLWQLQJAJSUMNW-SSDOTTSWSA-N	126.203	0.054	0	40	ACAB	
CC(C)(CN)OC(F)F	83400882	QNWFQMHAAZOJNP-UHFFFAOYSA-N	139.145	0.963	0	40	ACAB	
Cc1nsc(OC[C@H]2CCCN2)n1	83649428	UBVRAFKZFMEWSQ-SSDOTTSWSA-N	199.279	0.977	0	40	ACAB	
CC(C)NC(=O)C1(N)CC1	83833713	YYFSARJVDGGFIB-UHFFFAOYSA-N	142.202	0.002	0	40	ACAB	
O=Cc1cnc2c(c1)COCC2	95761496	JEVQGNFCAOMBCV-UHFFFAOYSA-N	163.176	0.967	0	40	ACAB	
CN(CCN)Cc1cccnc1	96319877	HIQCGSQOABRTFF-UHFFFAOYSA-N	165.240	0.472	0	40	ACAB	
C[C@H]1COCCN1[C@H](C)CN	101381610	RYFDZQWYSMSMKS-SFYZADRCSA-N	158.245	0.054	0	40	ACAB	in-vitro
CN(C)c1cc(C(=O)O)cnn1	113273351	XYZBFHQJRRFRAO-UHFFFAOYSA-N	167.168	0.241	0	40	ACAB	
COc1ccc(CN)cc1CO	130197871	POMMGYMPAFNXLN-UHFFFAOYSA-N	167.208	0.646	0	40	ACAB	
O=C1[C@H]2O[C@H]2C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	140049247	CDIVHOHRKOWDBQ-VKSUTUQISA-N	190.198	0.344	0	40	ACAB	
C[Si](C)(C)CS(=O)(=O)O	195924285	NTJPIRDYMVYFNP-UHFFFAOYSA-N	168.290	0.752	0	40	ACAB	
CC[C@@H]1COc2c(C(=O)O)cnn2C1	256049595	APCFLWHYDTVYRM-LURJTMIESA-N	196.206	1.000	0	40	ACAB	
COC[C@@H]1CNCc2nn(C)cc21	306139543	SZWNXOBUCAWVTA-ZETCQYMHSA-N	181.239	0.253	0	40	ACAB	
Cc1ccnc(O[C@H]2COC[C@@H]2N)c1	585653848	AAPUDHNJUCGFRP-IUCAKERBSA-N	194.234	0.495	0	40	ACAB	
CC(C)Sc1nncc(N)n1	336367	ZMPTXAHXQNUFOK-UHFFFAOYSA-N	170.241	0.954	0	40	ACAB	
NC(=S)Nc1cnc2[nH]ncc2c1	1404052	JJHOMMCFMBUJMA-UHFFFAOYSA-N	193.235	0.613	0	40	ACAB	
OCCCC[C@H]1COCO1	1679887	KRNYIXPUTGIQOG-ZETCQYMHSA-N	146.186	0.522	0	40	ACAB	
CN(C)c1cccc(C(N)=O)c1	2573563	OAGBEOHRGRUDEO-UHFFFAOYSA-N	164.208	0.852	0	40	ACAB	
CCCCN1C(=O)CNC1=S	2735634	JIPAXYGBULGOLF-UHFFFAOYSA-N	172.253	0.503	0	40	ACAB	in-vitro
NNC(=S)N1CCCCC1	4416178	XHIHKTCUUHGKSF-UHFFFAOYSA-N	159.258	0.221	0	40	ACAB	
c1n[nH]c2nc3[nH]ncc3nc12	5323066	HSNOVVTXBOCEEC-UHFFFAOYSA-N	160.140	0.229	0	40	ACAB	
COC(=O)C[C@@H]1CSCC1=O	5759397	POJFXYRWPYCRJC-RXMQYKEDSA-N	174.221	0.482	0	40	ACAB	
CCCNC(=O)C(=O)NC1CCCC1	6430402	AXYCRBKGDBIEHI-UHFFFAOYSA-N	198.266	0.571	0	40	ACAB	
CN1CCOc2cc(CN)cnc21	12370692	OGPGKFFHFGZOBY-UHFFFAOYSA-N	179.223	0.369	0	40	ACAB	in-vitro
CNC(=O)[C@@H]1CCc2sc(N)nc21	16916709	HMZWVLIKDQFXIR-SCSAIBSYSA-N	197.263	0.501	0	40	ACAB	
CCn1ncc(C)c1CO	19039783	VQHKGOWSJNRTBP-UHFFFAOYSA-N	140.186	0.704	0	40	ACAB	
O=C(O)CN1CCCCCCC1=O	19403794	LCYQGLJBTMBDSC-UHFFFAOYSA-N	185.223	0.864	0	40	ACAB	
N[C@@H]1CCC[C@@H](N2CCCC2=O)C1	19421940	GSLLESQEEKEBHP-RKDXNWHRSA-N	182.267	0.879	0	40	ACAB	in-vitro
CCNC(=O)[C@H]1CCC[C@H](C)N1	19422768	QQCXTFFBRASOFU-JGVFFNPUSA-N	170.256	0.653	0	40	ACAB	
CO[C@H]1[C@@H](C(=O)O)N[C@H]2CCC[C@H]21	26899302	JDFKNYRBBHGRDI-VGRMVHKJSA-N	185.223	0.227	0	40	ACAB	
COC(=O)[C@@H](C)C[C@@H](C)C(=O)O	32216377	TXVYGBGEKZBRST-RITPCOANSA-N	174.196	0.906	0	40	ACAB	
CC(=O)CC1CCNCC1	33607497	LKLPWBVOFQVJKZ-UHFFFAOYSA-N	141.214	0.965	0	40	ACAB	
CNC(=O)c1ccc(N)c(OC)c1	36292938	WPMXJQCASHLEMI-UHFFFAOYSA-N	180.207	0.637	0	40	ACAB	in-vitro
CON(C)C(=O)c1ccon1	39065068	DHEWMIAJHISOGS-UHFFFAOYSA-N	156.141	0.308	0	40	ACAB	
O=C(O)[C@@H]1CN2CC[C@H]1C2	39078790	DJUYKFUHHWOHRZ-NTSWFWBYSA-N	141.170	0.023	0	40	ACAB	
O[C@@H]([C@@H](O)C(F)(F)F)C(F)(F)F	39261074	UZQRURWDAXNSCX-XIXRPRMCSA-N	198.062	0.833	0	40	ACAB	
OC[C@H]1CNC[C@H]1c1ccccc1	39597567	MMDOXIYRYUVGPQ-MNOVXSKESA-N	177.247	0.982	0	40	ACAB	
Nc1ccc(-n2cnnn2)c(F)c1	43474306	KEPYOHGQCARXKC-UHFFFAOYSA-N	179.158	0.384	0	40	ACAB	
COC(=O)[C@@H]1CCC[C@H]1CO	43879213	IHJMUKVEQZAEKV-NKWVEPMBSA-N	158.197	0.568	0	40	ACAB	in-vitro
Oc1nsnc1N1CCCC1	49035098	WVBLCNYEWKGTEN-UHFFFAOYSA-N	171.225	0.844	0	40	ACAB	
CC(C)=CCN(C)CCO	49633863	MRMXXVUJOWHKMB-UHFFFAOYSA-N	143.230	0.877	0	40	ACAB	in-vitro
CCCN(C)C[C@H]1CCNC1	51889449	RPARNKXIGXQZRG-VIFPVBQESA-N	156.273	0.938	0	40	ACAB	in-vitro
Nc1nccn1CC1CCOCC1	52176012	PFIBVIYERZIZEK-UHFFFAOYSA-N	181.239	0.892	0	40	ACAB	in-vitro
COC(=O)[C@@](C)(N)Cc1ccncc1	57489342	UXHHJAUNIUUEFK-JTQLQIEISA-N	194.234	0.515	0	40	ACAB	
C=Cn1cc[n+](CC)c1	60183810	MAXSYFSJUKUMRE-UHFFFAOYSA-N	123.179	0.896	0	40	ACAB	
CSCCNCC(=O)O	69000561	XCDGCRLSSSSBIA-UHFFFAOYSA-N	149.215	0.024	0	40	ACAB	
NCc1cnc2cn[nH]c2c1	81991238	FFNWVJROYNXXMZ-UHFFFAOYSA-N	148.169	0.417	0	40	ACAB	
Cn1cc2c(N)ncnc2c1C(=O)O	82389044	PZZPELHLNOTWTC-UHFFFAOYSA-N	192.178	0.249	0	40	ACAB	
C[C@@H]1C[C@@H](CO)CCO1	84348457	GHJBUFCOONHXFD-RQJHMYQMSA-N	130.187	0.794	0	40	ACAB	in-vitro
O=C1CCC[C@H]([C@@H]2CCCCN2)N1	85385340	GWZUFBUPTHVQJY-DTWKUNHWSA-N	182.267	0.797	0	40	ACAB	
O=C(O)c1ncnc2cc[nH]c12	89223711	DMVIOVBHUPSACZ-UHFFFAOYSA-N	163.136	0.656	0	40	ACAB	
Nc1ccc2nc(C(=O)O)cn2c1	91692487	DOZRRDMNSHDPHW-UHFFFAOYSA-N	177.163	0.615	0	40	ACAB	
C[C@@H]([C@H](O)C1CC1)S(C)(=O)=O	96519368	LDZFVEVFPCSESG-FSPLSTOPSA-N	178.253	0.190	0	40	ACAB	
C[C@H]1C[C@@]1(CN)[C@@H](C)O	96527073	DKSJVOCBDQPCEE-XVMARJQXSA-N	129.203	0.352	0	40	ACAB	
CO[C@@H](C)CN[C@@H]1CCN(C)C1	96528806	NPXMVHXOTUCGBB-DTWKUNHWSA-N	172.272	0.315	0	40	ACAB	
O=C1N[C@@H]2C=C[C@@H]1C=C/C=C/2	104281151	OTDUKMQLDZYJCD-NVEZCERYSA-N	147.177	0.783	0	40	ACAB	
Nc1n[nH]c2cnc(Cl)nc12	108288507	IANFDJWAITXNJD-UHFFFAOYSA-N	169.575	0.589	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2C(=O)CCCC[C@@H]2N1	238657971	BFNMYWGGLKWBGS-GJMOJQLCSA-N	197.234	0.561	0	40	ACAB	
CC(C)N1C(=O)[C@H](N)C12CCOCC2	256053806	SXQBYAUWTWKSLO-QMMMGPOBSA-N	198.266	0.114	0	40	ACAB	
CC(C)[C@H]1CCN[C@@H](O)C1	265540522	ATRLMNKZHWMBDB-YUMQZZPRSA-N	143.230	0.960	0	40	ACAB	
CCO[C@H](C)n1ccc(N)n1	575424143	VUVXHDJAIMOYRW-ZCFIWIBFSA-N	155.201	1.020	0	40	ACAB	
C1Cc2nonc2-c2nonc21	51810	CFIWXXSBFDQGGW-UHFFFAOYSA-N	164.124	0.218	0	40	ACAB	
CC(C)(C)c1cc(=O)[nH]c(=O)[nH]1	331121	BFWDTJWBVUGSOT-UHFFFAOYSA-N	168.196	0.361	0	40	ACAB	in-vitro
CC(=O)Oc1cccn(C)c1=O	1558985	HPCZHRFGWBOEED-UHFFFAOYSA-N	167.164	0.311	0	40	ACAB	
O=c1[nH]c(O)nc2ncsc12	1595613	ZKMLPWOPYCJLKO-UHFFFAOYSA-N	169.165	0.085	0	40	ACAB	in-vitro
CC(C)N[N+](=O)[O-]	1668640	VXHLQENBCTWQFL-UHFFFAOYSA-N	104.109	0.176	0	40	ACAB	
O=CNCC(=O)Nc1ccccc1	1871218	AXZFINGICKCIHO-UHFFFAOYSA-N	178.191	0.371	0	40	ACAB	
CC1(C)CS(=O)(=O)CC1=O	4403759	LLTBHDVGWXIAFE-UHFFFAOYSA-N	162.210	0.010	0	40	ACAB	
CC(C)CCN1C(=O)CNC1=S	4940173	ZNSRRKHBAGIEIA-UHFFFAOYSA-N	186.280	0.749	0	40	ACAB	
CC(C)COC[C@H](O)CN(C)C	5380633	YSYSEMRPFYQZRG-SECBINFHSA-N	175.272	0.582	0	40	ACAB	
O=c1[nH]nc(C2CC2)c2conc12	12336420	MIAHTBIMJZUYTO-UHFFFAOYSA-N	177.163	0.789	0	40	ACAB	in-vitro
CCc1ccc([C@H](O)CO)nc1	14989447	ZJVGMMAPYXDZNE-SECBINFHSA-N	167.208	0.670	0	40	ACAB	
O=C1CNc2ncccc2N1	15774465	HIGOCZJARKJCGG-UHFFFAOYSA-N	149.153	0.446	0	40	ACAB	
NCCCCN1CCC(O)CC1	19275090	JDBXAJCYMPXVIQ-UHFFFAOYSA-N	172.272	0.182	0	40	ACAB	
COC(=O)C(=O)CC(=O)CC(C)C	20315176	APRLUWGULLBYJV-UHFFFAOYSA-N	186.207	0.734	0	40	ACAB	biogenic
CC(=O)Nc1cnoc1C	22000925	FGLLXHJCGHJSFS-UHFFFAOYSA-N	140.142	0.941	0	40	ACAB	
C[C@H](O)CCN1CCOCC1	34318741	RHBZAIRQNOBTNS-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	in-vitro
COC(=O)[C@H]1N[C@H]1c1ccccc1	34319203	FCVUIWBWIUKGDX-IUCAKERBSA-N	177.203	0.873	0	40	ACAB	
CNC[C@@]1(C)CC(C)=NO1	35655728	SXADLYVTZGCFBZ-SSDOTTSWSA-N	142.202	0.761	0	40	ACAB	
C[C@H]1CN(c2ncccn2)CCN1	39114086	NCORXGRXMXIUCY-QMMMGPOBSA-N	178.239	0.275	0	40	ACAB	
Nc1cccc(N2CCNCC2)n1	39114088	NNIRRALERIJINU-UHFFFAOYSA-N	178.239	0.073	0	40	ACAB	
Cc1nccnc1N1CCNCC1	39114997	UIYIEUWPSAMPNA-UHFFFAOYSA-N	178.239	0.195	0	40	ACAB	in-vitro
N=C(N)Nc1nc2c([nH]1)CCC2	40175500	VLXFAYUNHICGKA-UHFFFAOYSA-N	165.200	0.204	0	40	ACAB	
O=C(O)CN1Cc2cccnc2C1=O	40449804	KSHCVUGEBGIRCI-UHFFFAOYSA-N	192.174	0.122	0	40	ACAB	
CC[C@H](C)[C@@H](CN)NC	50269973	OWWSIPIIMBTABG-NKWVEPMBSA-N	130.235	0.579	0	40	ACAB	
O=C(NC1=NCCS1)c1cc[nH]n1	51331141	JDYJOSWEVMGNOQ-UHFFFAOYSA-N	196.235	0.242	0	40	ACAB	
COC(=O)[C@@H]1CCc2nnc(CF)n21	62709420	GYNDJCZQMUENHJ-YFKPBYRVSA-N	199.185	0.408	0	40	ACAB	
C[C@@H]1CC[C@@H](N(C)C)CN1	62948604	DUAQLYZIXCQCFG-HTQZYQBOSA-N	142.246	0.689	0	40	ACAB	
CC(=O)NCC(=O)CC(C)C	72206817	AXYYWLPSUKTESB-UHFFFAOYSA-N	157.213	0.738	0	40	ACAB	
O=C(O)CNC1CCC(=O)CC1	79390299	NUHBVWKTEJNULY-UHFFFAOYSA-N	171.196	0.172	0	40	ACAB	
Cc1cn2nc(C(=O)O)ccc2n1	83963831	ZQYOYIAEMMVFBH-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
Nc1ccc2nnn(CC(=O)O)c2c1	84326199	OTKRZMQXVNBQPT-UHFFFAOYSA-N	192.178	0.098	0	40	ACAB	
C[C@@H](CC(=O)O)C(C)(C)O	84327982	SLULONHUVWQZBK-YFKPBYRVSA-N	146.186	0.868	0	40	ACAB	
CCCCN1C(=O)CN(C)C1=S	96170794	CYJPPJBUODQJAT-UHFFFAOYSA-N	186.280	0.845	0	40	ACAB	
Cc1cc(=O)cc(O)o1	100045433	OOKCZXGEYPSNIM-UHFFFAOYSA-N	126.111	0.654	0	40	ACAB	in-vitro
C[C@@H]1OC(=O)[C@@H](C)C1=O	100265287	JZLFAWGGYBKIQL-IMJSIDKUSA-N	128.127	0.137	0	40	ACAB	
CC1(C)[C@@H]2CCC(=O)[C@]1(C)NC2=O	100819581	IJVVJJPJJAOLKI-LDWIPMOCSA-N	181.235	0.880	0	40	ACAB	
[C-]#[N+]c1cnc(N)cc1N	100931134	SIRLJNAKSMDDNX-UHFFFAOYSA-N	134.142	0.797	0	40	ACAB	
O=C1C[C@@H](Nc2ccccc2)C(=O)N1	102653784	BUXMOFUBRLIEHQ-MRVPVSSYSA-N	190.202	0.514	0	40	ACAB	
COc1cc(N)n(C)n1	104588720	YFUSJUKJTGCOGP-UHFFFAOYSA-N	127.147	0.011	0	40	ACAB	
N#CN1CC[C@H](N2CCCC2)C1	168202849	JLBNALCPGOPUQM-VIFPVBQESA-N	165.240	0.638	0	40	ACAB	
CC1(C)[C@@H](N)CC[C@H]1N	203810816	LMWUVNSDFYGNLV-OLQVQODUSA-N	128.219	0.461	0	40	ACAB	
NCc1ccc(=O)[nH]c1C(F)(F)F	225738440	OISBSSKVJKVRGB-UHFFFAOYSA-N	192.140	0.852	0	40	ACAB	
CC1(C)CC(=O)C12CNC2	710681115	BOGOVSWIDVCHOA-UHFFFAOYSA-N	139.198	0.575	0	40	ACAB	
C[C@H](F)COCCO	1083806284	DKVQUCIVIVQXLS-YFKPBYRVSA-N	122.139	0.353	0	40	ACAB	
Cc1nc2cc(N)ccc2n1CCO	366336	UXFVMCHZDDTOBI-UHFFFAOYSA-N	191.234	0.919	0	40	ACAB	in-vitro
O=C(OC[C@H](O)CO)c1ccccc1	518264	SFCPXHKCMRZQAC-SECBINFHSA-N	196.202	0.197	0	40	ACAB	biogenic
NC(=O)NCc1ccc2c(c1)OCO2	1442510	HDXQGGUSJKXTNQ-UHFFFAOYSA-N	194.190	0.584	0	40	ACAB	
C[C@@H](O)C[C@@H](C)CO	1648169	PNJNLCNHYSWUPT-PHDIDXHHSA-N	118.176	0.386	0	40	ACAB	
CN(CCO)C(=O)c1ccccc1	6169302	NRERZMANNBLBLG-UHFFFAOYSA-N	179.219	0.751	0	40	ACAB	
C[C@H](CN)S(=O)(=O)c1ccccc1	11896478	NCYLYTBRCYZHLL-MRVPVSSYSA-N	199.275	0.808	0	40	ACAB	
S=C1NCN(Cc2ccco2)CN1	13636008	NOAWRLJMECNNHP-UHFFFAOYSA-N	197.263	0.474	0	40	ACAB	
C1CO[C@@H](CO[C@@H]2CCNC2)C1	14632065	OXFDYGSXJXYMFY-RKDXNWHRSA-N	171.240	0.544	0	40	ACAB	in-vitro
Oc1cc(C2CCNCC2)n[nH]1	20213285	ZEIPMWRDENQLAY-UHFFFAOYSA-N	167.212	0.582	0	40	ACAB	in-vitro
CCc1c(C(=O)O)cnn1C	21518434	ODCIFLVGQRRDGE-UHFFFAOYSA-N	154.169	0.681	0	40	ACAB	in-vitro
O=COCc1ccco1	32225611	FPRQARNPKWVCNI-UHFFFAOYSA-N	126.111	0.953	0	40	ACAB	
O=C1C=CCC2(CCNCC2)N1	33414795	KHXKVFVWPJPKOX-UHFFFAOYSA-N	166.224	0.185	0	40	ACAB	in-vitro
CC[C@@H](C)[C@@H](NC(C)=O)C(=O)NC	34173458	VFPIEHZHPRLCOB-HTRCEHHLSA-N	186.255	0.283	0	40	ACAB	
Nc1ccccc1[C@@H](O)C(=O)O	34185364	PELZSIOHTVZCEY-SSDOTTSWSA-N	167.164	0.387	0	40	ACAB	
COC(=O)C[C@@H]1C=C[C@@H](O)C1	34235401	SOVNDLFKPGLMEE-RNFRBKRXSA-N	156.181	0.487	0	40	ACAB	
Nc1ccc(N2CCC[C@@H](O)C2)nc1	35612389	KIXOHJWWJZBORN-SECBINFHSA-N	193.250	0.625	0	40	ACAB	
CCOCCN[C@@H](C)CC(=O)OC	36229379	KFBXAKOPXKWDEK-QMMMGPOBSA-N	189.255	0.564	0	40	ACAB	
O=C(O)[C@H]1CCc2cncn2C1	39082222	NZHZCXDUYSVBIW-LURJTMIESA-N	166.180	0.530	0	40	ACAB	in-vitro
CC(C)c1cc(=O)[nH]c(N(C)C)n1	40887691	LNRQIEJKAOJNFM-UHFFFAOYSA-N	181.239	0.959	0	40	ACAB	
COc1ccc(CCNN)cc1F	58520308	DGHDWPRAUAMHHV-UHFFFAOYSA-N	184.214	0.840	0	40	ACAB	
CN1C(=O)C[C@H](N)[C@H]1c1cccnc1	62208991	BOXJMJPCKDUFDJ-WCBMZHEXSA-N	191.234	0.312	0	40	ACAB	
Nc1cc(-c2ncccn2)n[nH]1	75880032	IOTJRFVNPGWSDJ-UHFFFAOYSA-N	161.168	0.449	0	40	ACAB	
CC1(CCN)COC1	84306270	AZUGBTLXVSKJER-UHFFFAOYSA-N	115.176	0.372	0	40	ACAB	
COc1ccc(C)nc1CN	85972403	WZFOOLKDTIQUGZ-UHFFFAOYSA-N	152.197	0.857	0	40	ACAB	
C[C@@H]1CC[C@@]1(N)C(=O)O	90629141	OZUDURPARMOLKB-XINAWCOVSA-N	129.159	0.198	0	40	ACAB	
COc1ncccc1-c1nnn[nH]1	95191057	GKEFJPRVDQOPKF-UHFFFAOYSA-N	177.167	0.270	0	40	ACAB	
COc1cccnc1O[C@H]1CCNC1	95483714	ALUGPQVACYVXHU-QMMMGPOBSA-N	194.234	0.831	0	40	ACAB	
CCS(=O)(=O)[C@@H]1CCC[C@@H]1O	96526891	RSDIZOKPNJVLFA-NKWVEPMBSA-N	178.253	0.335	0	40	ACAB	
C[C@H]1COCC[C@H]1C(=O)O	98210254	CNDLZDNFSPMAQH-NTSWFWBYSA-N	144.170	0.744	0	40	ACAB	in-vitro
CN(C)CCN[C@H]1CCC[C@@H]1N	218872421	AWXXKZQYMORDEE-IUCAKERBSA-N	171.288	0.017	0	40	ACAB	
CNCC1(CF)CC1	261507584	KBAPSBBBPMYWKI-UHFFFAOYSA-N	117.167	0.956	0	40	ACAB	
CCCN(C)Cc1cc(N)n(C)n1	408716114	JBDFONDANSDWEF-UHFFFAOYSA-N	182.271	0.844	0	40	ACAB	
CCOC[C@H]1CNC[C@H]1C	409425690	BCJITSNKJKCFIS-HTQZYQBOSA-N	143.230	0.878	0	40	ACAB	
OC[C@H]1C[C@H]2C[C@@H]1C1(C2)OCCO1	1618173	DGLHNVSVAYWFEH-YIZRAAEISA-N	184.235	0.768	0	40	ACAB	
O=C(CO)NCc1ccccc1	1633995	GUDMTEGDXVJZEE-UHFFFAOYSA-N	165.192	0.295	0	40	ACAB	in-vitro
O=C(O)C(=O)c1ccc[nH]1	1672635	HDMMQZRWUCQRKP-UHFFFAOYSA-N	139.110	0.282	0	40	ACAB	
CCCCCNCC(N)=O	1854088	GJNNXIYZWIZFRH-UHFFFAOYSA-N	144.218	0.252	0	40	ACAB	in-man
NCCC(=O)NCc1ccncc1	11755140	CJTMKMUEUPHZFZ-UHFFFAOYSA-N	179.223	0.047	0	40	ACAB	in-vitro
Cc1nn(CCO)cc1Cl	12357741	WYGXZCBKSJEOHD-UHFFFAOYSA-N	160.604	0.837	0	40	ACAB	
N[C@H]1CC(=O)N(c2ccccc2F)C1	13483642	GDCLPWAQRWKWQG-ZETCQYMHSA-N	194.209	0.890	0	40	ACAB	in-vitro
C[C@@](CN)(CC(=O)O)C(F)F	17828704	FKANXLHXZBMBLM-LURJTMIESA-N	167.155	0.691	0	40	ACAB	
Cc1csc(NCC(=O)O)n1	19517779	SUGCYSKUDKOKDX-UHFFFAOYSA-N	172.209	0.948	0	40	ACAB	in-vitro
COC(=O)COc1cccc(N)c1	20283566	XENTXTUUBRDTST-UHFFFAOYSA-N	181.191	0.821	0	40	ACAB	in-vitro
Cc1cc(=O)[nH]c(CCCC(=O)O)n1	20417487	GVHCGFCAQKGFIZ-UHFFFAOYSA-N	196.206	0.486	0	40	ACAB	
C1CNC[C@@H]([C@@H]2CCO2)C1	23890978	GHGLJFQALAXWKZ-YUMQZZPRSA-N	141.214	0.775	0	40	ACAB	
O=Cc1cnc2n1CCOC2	24540989	WHPNSFZQTFODCZ-UHFFFAOYSA-N	152.153	0.226	0	40	ACAB	in-vitro
NC(=O)[C@H](N)c1ccc(Cl)cc1	33975315	KYSWRPGOPMCGMW-SSDOTTSWSA-N	184.626	0.825	0	40	ACAB	in-vitro
CN1C(=O)[C@@H](N)[C@H]1c1ccccc1	34223864	WSZGYCUJTYMCTB-DTWKUNHWSA-N	176.219	0.527	0	40	ACAB	
Cc1cccc([C@H](N)CN)c1	35677072	KSGIWSUMFUGARX-SECBINFHSA-N	150.225	0.954	0	40	ACAB	
C1CCN(CCNC2CC2)C1	37395037	ONKLCIBOLXECHK-UHFFFAOYSA-N	154.257	0.834	0	40	ACAB	
C[C@@H]1C(=O)NC[C@@H]1C	39476584	IAXUBUNOIDLOLR-WHFBIAKZSA-N	113.160	0.388	0	40	ACAB	
Cc1sc(C(N)=O)cc1N	40292755	YKIJMYBYAKRRBF-UHFFFAOYSA-N	156.210	0.738	0	40	ACAB	in-vitro
C[C@@H](N)c1cnc(N)nc1	40448482	PLXIMYFDIOUMRY-SCSAIBSYSA-N	138.174	0.079	0	40	ACAB	
CC(C)c1ccc(CN)c(=O)[nH]1	43404330	VRISOZSNRQYQDS-UHFFFAOYSA-N	166.224	0.957	0	40	ACAB	
Nc1ccnc(NCCCO)c1	43568826	NJXJHPHEACJZJY-UHFFFAOYSA-N	167.212	0.458	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@H]1/C=C/C(=O)O	44201197	MBHXCQJIOYCTIK-KYNVUQBWSA-N	184.191	0.826	0	40	ACAB	
OCc1cn(-c2ccc(F)cc2)nn1	52221278	MGZDZEAUCSREJN-UHFFFAOYSA-N	193.181	0.899	0	40	ACAB	
CN1CCC[C@H]1CNC1CC1	53649297	YAVLGDHKFWIHRG-VIFPVBQESA-N	154.257	0.833	0	40	ACAB	
CCn1nnnc1Br	72226925	SQTWGTRJXOVEMT-UHFFFAOYSA-N	177.005	0.456	0	40	ACAB	
CCS[C@H]1CC[C@]1(O)CN	72266659	AMCOFKGKJNYZIJ-BQBZGAKWSA-N	161.270	0.592	0	40	ACAB	
CNC[C@H](O)C(F)(F)F	82680432	KUWNPQGEOONMLR-VKHMYHEASA-N	143.108	0.129	0	40	ACAB	in-vitro
Cc1nn(C)c(C)c1[C@@H]1COCCN1	82914824	COPZBDLYLMQFFO-VIFPVBQESA-N	195.266	0.698	0	40	ACAB	in-vitro
CC[C@@H]1[C@@H](C(=O)O)CC(=O)N1CC	84345909	OYCROGFBILPTDO-NKWVEPMBSA-N	185.223	0.718	0	40	ACAB	
NC1CCN(CCCF)CC1	88023883	GVGZEWLJBJNCBM-UHFFFAOYSA-N	160.236	0.769	0	40	ACAB	
COCC(=O)N1CC[C@@]2(CCOC2)C1	96051067	YYXQWYCJWSKQEI-SNVBAGLBSA-N	199.250	0.272	0	40	ACAB	
C[C@@H]1OC(=O)C(O)=C1O	100027558	ASEPVSZWYGTTAB-REOHCLBHSA-N	130.099	0.259	0	40	ACAB	in-vitro
O=C(O)[C@@H]1CCNC12CCOCC2	107172569	XDBJSIHYLWQLGH-ZETCQYMHSA-N	185.223	0.230	0	40	ACAB	
COC(=O)C1(N(C)C)CC1	217608862	LSNWVXGACWPGLM-UHFFFAOYSA-N	143.186	0.254	0	40	ACAB	
CCO[C@H]1C[C@H](O)C1	238297910	QZQDATNTJZMTMH-OLQVQODUSA-N	116.160	0.546	0	40	ACAB	
Cc1nn(C)c(C)c1[C@H](O)CCO	242547692	KSMNWZGBYXDPJZ-MRVPVSSYSA-N	184.239	0.453	0	40	ACAB	
CCCNc1cc(C(=O)O)cnn1	257198276	XVOZIUAKDNUELJ-UHFFFAOYSA-N	181.195	0.997	0	40	ACAB	
C[C@H](F)C1(CN)COC1	257854211	SVJJZIVUSHECMP-YFKPBYRVSA-N	133.166	0.320	0	40	ACAB	
N[C](CC1CC1)C(=O)O	1560405209	OYTJXJLEGWSMGT-UHFFFAOYSA-N	128.151	0.362	0	40	ACAB	
NC12CC(C3COC3)(C1)C2	1772820934	BKKUQULWIKORDZ-UHFFFAOYSA-N	139.198	0.514	0	40	ACAB	
CC[C@@](CO)([C@H](C)O)[C@@H](C)O	1857788537	WPMRVCNJBBUFFV-JIGDXULJSA-N	162.229	0.137	0	40	ACAB	
COC[C@H](C)OC[C@@H](C)O	2008098	WGYZMNBUZFHYRX-RQJHMYQMSA-N	148.202	0.419	0	40	ACAB	
COC(=O)[C@H](CC(=O)O)C(C)C	2572887	VHOGSWBAPDPWTG-ZCFIWIBFSA-N	174.196	0.906	0	40	ACAB	
Nc1cc2c(cc1C(=O)O)OCCO2	3888730	HYJPNUZJSIEYGD-UHFFFAOYSA-N	195.174	0.738	0	40	ACAB	in-vitro
C[C@H]1C[C@H](O)CC(=O)O1	4706057	KKZQBMBBMJKIRQ-WHFBIAKZSA-N	130.143	0.073	0	40	ACAB	endogenous,in-man
OCCCCOCCCCO	5178704	LYKRIFJRHXXXDZ-UHFFFAOYSA-N	162.229	0.548	0	40	ACAB	in-vitro
CC[C@H](C)NC(=O)C(=O)NC1CC1	6603670	SNORGPMLQRQKNI-LURJTMIESA-N	184.239	0.180	0	40	ACAB	
CC(C)(CO)NC(C)(C)CO	17436050	VJIFGYXJOCIGNH-UHFFFAOYSA-N	161.245	0.118	0	40	ACAB	in-vitro
O[C@H](C1CC1)[C@H]1CCCCN1	17764520	HOHADNTXVGGXEE-RKDXNWHRSA-N	155.241	0.899	0	40	ACAB	
CC(C)(C)NC(=O)[C@H]1CCCNC1	19411935	BSCHGEGCEXMNMO-QMMMGPOBSA-N	184.283	0.901	0	40	ACAB	
CNC(=O)[C@H]1CCC[C@@H](C)N1	19434496	IJZPHJGVLWMUSY-RNFRBKRXSA-N	156.229	0.263	0	40	ACAB	
OCCc1cc([C@@H]2CCCN2)no1	19686288	CPJIYFNFJJPELC-QMMMGPOBSA-N	182.223	0.634	0	40	ACAB	
CCc1c(C(=O)O)cnc2ncnn12	20283164	BFDGAVDRIIDJAB-UHFFFAOYSA-N	192.178	0.385	0	40	ACAB	in-vitro
CC[C@@H](C)C(=O)N1CCCNCC1	22162392	OTUUVXZGTJVNFC-SECBINFHSA-N	184.283	0.854	0	40	ACAB	
Cc1c(O)nc(C(F)(F)F)[nH]c1=O	26440971	DVFWQZHUOGTZTG-UHFFFAOYSA-N	194.112	0.803	0	40	ACAB	
CC1(C)NC(=O)C1(C)C	32216893	GSSQLMMZAQIQFT-UHFFFAOYSA-N	127.187	0.921	0	40	ACAB	in-vitro
NC(=O)[C@H]1Cc2ccccc2O1	32780817	OFZCBRZVCBEWDM-MRVPVSSYSA-N	163.176	0.475	0	40	ACAB	
COC(=O)N(C)[C@@H]1CCCNC1	37470246	HTWCDYLUBVMRLT-SSDOTTSWSA-N	172.228	0.437	0	40	ACAB	
O[C@@H]1CCC[C@H]1n1ccnc1	37490120	UFWXFQBIQIVZOP-HTQZYQBOSA-N	152.197	0.969	0	40	ACAB	
CN[C@@H](C(N)=O)c1cccc(C)c1	37869864	XDRRXSWDMBZXQH-SECBINFHSA-N	178.235	0.741	0	40	ACAB	
c1nc([C@H]2CCCNC2)c[nH]1	39090851	YBQFIIPZMWDZJU-ZETCQYMHSA-N	151.213	0.877	0	40	ACAB	in-vitro
Nc1ncnc(N2CCSCC2)n1	40175448	VCPHGQJISSACFY-UHFFFAOYSA-N	197.267	0.007	0	40	ACAB	
CC(C)[C@H](N)c1ncon1	41049601	CVIXBBCQZLBQKL-YFKPBYRVSA-N	141.174	0.725	0	40	ACAB	in-vitro
N[C@H](CCO)C1CCOCC1	52177667	ODQZHUWSALAAAR-MRVPVSSYSA-N	159.229	0.123	0	40	ACAB	in-vitro
CCC(=O)N1CCC(C(N)=O)CC1	59329929	KWLCLXAOBSEMGU-UHFFFAOYSA-N	184.239	0.120	0	40	ACAB	
NC(=O)N1CCC(CC(=O)O)CC1	60312225	UHCZEASPZTXWPC-UHFFFAOYSA-N	186.211	0.252	0	40	ACAB	
O[C@H]1CCO[C@]2(CCOC2)C1	69852947	KQNMYMQMKJZLAB-JGVFFNPUSA-N	158.197	0.317	0	40	ACAB	in-vitro
C[C@H]1CC[C@H](NCCO)C1	70621852	ZZQIOQXHMKWKTB-YUMQZZPRSA-N	143.230	0.757	0	40	ACAB	in-vitro
COc1ccc2c(n1)CNC2	72190634	JIRBMQKEIRZPAV-UHFFFAOYSA-N	150.181	0.693	0	40	ACAB	
CNC(=O)C[C@H](C)[C@@H](C)N	72208148	LDMSWPARUFWQGE-NTSWFWBYSA-N	144.218	0.106	0	40	ACAB	
Cc1n[nH]c2c1CC[C@H](C(=O)O)C2	82396687	KSSBKFVAXPDBQB-LURJTMIESA-N	180.207	0.908	0	40	ACAB	
CCCCN1CCOC[C@@H]1C(=O)O	83876384	GLHXSOLIHYDEJV-MRVPVSSYSA-N	187.239	0.572	0	40	ACAB	in-vitro
CO[C@@H]1[C@@H](CN)C1(C)C	96509577	BGCAOUNKDVTNDM-PHDIDXHHSA-N	129.203	0.616	0	40	ACAB	
Cc1nn(C)c2nccc(O)c12	98209829	OGHJXPFJKXUWDP-UHFFFAOYSA-N	163.180	0.982	0	40	ACAB	
C[C@@]1(C(=O)O)[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O	100716207	OJVQNVMHJWSOSY-DAGMQNCNSA-N	196.202	0.984	0	40	ACAB	
O=C(O)[C@H]1[C@H]2SC=C[C@H]21	108454588	YOJGUMOABUROBG-LMVFSUKVSA-N	142.179	0.946	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CCC(=O)[C@@H](C1)C2=O	109274809	BHVNDDWFFJNZPJ-LYFYHCNISA-N	196.202	0.645	0	40	ACAB	
COC(=O)[C@H]1CC2(CC2)CN1	215676472	FOLZIMOUVNPNOZ-ZCFIWIBFSA-N	155.197	0.302	0	40	ACAB	
CC[C@]1(C)C[C@]1(N)C(=O)OC	256051233	IIGPNXATCIXAKG-SFYZADRCSA-N	157.213	0.677	0	40	ACAB	
COC(=O)C[C@H]1CNCC[C@@H]1F	259922423	PQTWDHFAVHJVIL-BQBZGAKWSA-N	175.203	0.497	0	40	ACAB	
Cn1cnnc1SC[C@H]1CCOC1	307262291	RVBOMLYDKRYTKN-ZETCQYMHSA-N	199.279	0.944	0	40	ACAB	
O=C(O)C1(F)CC(F)C1	710681217	KGPOWZUGHLGAOQ-UHFFFAOYSA-N	136.097	0.911	0	40	ACAB	
CSc1n[nH]c(=O)c2[nH]cnc12	1692107	RTGVGYBMQVNBMV-UHFFFAOYSA-N	182.208	0.368	0	40	ACAB	
COC(=O)C(C)(C)C(C)(C)N	5350668	BJSXLPVEEZIQQQ-UHFFFAOYSA-N	159.229	0.923	0	40	ACAB	in-vitro
O=C(O)Cc1ccccc1CO	6095280	IXESBHJCRFUPPH-UHFFFAOYSA-N	166.176	0.806	0	40	ACAB	in-vitro
O=C(O)c1ncnc(O)c1F	6382804	WZRJLCMLKJVPAJ-UHFFFAOYSA-N	158.088	0.020	0	40	ACAB	
Cc1nn([C@@H](C)C(=O)O)c(C)c1N	15936520	DLDVUFDCXLMNGF-LURJTMIESA-N	183.211	0.728	0	40	ACAB	
NC[C@@]1(O)CCc2c(F)cccc21	19727367	NMFTXPLTTAEWPV-JTQLQIEISA-N	181.210	0.918	0	40	ACAB	
CNC(=O)Cn1nc(C)cc1C	32843871	CIZZDQCCZVUCST-UHFFFAOYSA-N	167.212	0.246	0	40	ACAB	
CC(C)(C)[C@H](NC(N)=O)C(=O)O	34402777	JDFUKHCIGQJBDY-SCSAIBSYSA-N	174.200	0.154	0	40	ACAB	in-vitro
COC1(N)CC1	34446369	WTLDDMZDICPROB-UHFFFAOYSA-N	87.122	0.082	0	40	ACAB	
O[C@H]1CCCC12OCCO2	34596286	CECBIFLRVTZGRU-LURJTMIESA-N	144.170	0.274	0	40	ACAB	
C[C@H](Oc1cccc(O)c1)C(N)=O	34962422	XRQUGFQLEOLSEU-LURJTMIESA-N	181.191	0.645	0	40	ACAB	in-vitro
Cc1ccc(NN)c(O)c1	36462382	BPDADWUVQQSHCA-UHFFFAOYSA-N	138.170	0.986	0	40	ACAB	
Cc1cc(N)n(CCC(N)=S)n1	36724855	GHEJBMZDVUGKQE-UHFFFAOYSA-N	184.268	0.450	0	40	ACAB	
O=CN(CC(=O)O)Cc1ccccc1	39320549	AAVBUBYHWNZBIW-UHFFFAOYSA-N	193.202	0.730	0	40	ACAB	
COC(=O)c1ccc(C(=O)O)c(O)c1	40448004	GZKDVWHMQIMEQU-UHFFFAOYSA-N	196.158	0.877	0	40	ACAB	
N[C@@H](CO)Cc1ccc(F)c(F)c1	44463886	YUNLBHHBYROMLM-SSDOTTSWSA-N	187.189	0.827	0	40	ACAB	
OC[C@@H]1NCCc2ccccc21	66354521	BGGIPVPHBWWEJT-JTQLQIEISA-N	163.220	0.866	0	40	ACAB	in-vitro
CC1(CN[C@H]2CCCOC2)COC1	70617549	AIFDWSQAWFLMSM-VIFPVBQESA-N	185.267	0.792	0	40	ACAB	
Nc1ccnnc1Br	71255740	QYOMPWRHTAMYFX-UHFFFAOYSA-N	174.001	0.821	0	40	ACAB	
C[C@H](O)[C@H]1CC(F)(F)CN1	72208862	GQEJHVTVPJPMRW-CRCLSJGQSA-N	151.156	0.364	0	40	ACAB	
COC(=O)[C@@H](O)c1c(C)nn(C)c1C	72233294	WUAFDEPCLVBVNE-QMMMGPOBSA-N	198.222	0.243	0	40	ACAB	
CN1C[C@@H](N)[C@@H](c2ccco2)C1	82402980	DAFADGMRUAPRMG-JGVFFNPUSA-N	166.224	0.636	0	40	ACAB	
Nc1ccn(-c2cncnc2)n1	82405102	AAGSOZFRYFQXGE-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	in-vitro
CC[C@H](CN)S(=O)(=O)CC	82790049	KRYNYICGYDRBNW-ZCFIWIBFSA-N	165.258	0.158	0	40	ACAB	
COCCOc1ccc(C(=O)O)nc1	83823389	MOWNROZTCWULAF-UHFFFAOYSA-N	197.190	0.805	0	40	ACAB	
OC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	100015701	AUKWRHADVIQZRJ-CHBHHRONSA-N	168.236	0.918	0	40	ACAB	in-vitro
Nc1ccc[nH]1	100229827	QLSWIGRIBOSFMV-UHFFFAOYSA-N	82.106	0.597	0	40	ACAB	
O=c1ccc2c[nH][nH]c-2c1	100372609	FVCQWGDUOULXIJ-UHFFFAOYSA-N	134.138	0.808	0	40	ACAB	
CC(C)NC(=O)[C@H]1N[C@H]2CC[C@H]1C2	101914334	KFWXPOTZBWSINW-CIUDSAMLSA-N	182.267	0.652	0	40	ACAB	
CNC(=O)[C@H]1C[C@H]2CC(=O)[C@H]1C2	103697520	WHQJQNXRFYMTCY-ACZMJKKPSA-N	167.208	0.348	0	40	ACAB	
Cc1c[nH]c(N)c1C(N)=O	104597117	DTKCGDZFCLEWMF-UHFFFAOYSA-N	139.158	0.004	0	40	ACAB	
Cc1ccc2c(c1)c(O)cc(=O)n2N	104815895	RMXNAOFVVNJYMO-UHFFFAOYSA-N	190.202	0.729	0	40	ACAB	
O=C(O)[C@H]1CCN[C@H](C2CC2)C1	107331764	OAVOOMPWOLUALN-YUMQZZPRSA-N	169.224	0.849	0	40	ACAB	
CN1C[C@H]2NCCC[C@H]21	142817575	MQQXQHHMVUZZQX-RNFRBKRXSA-N	126.203	0.052	0	40	ACAB	
O=Cc1cn(-c2ccccc2)[nH]c1=O	164152826	KXCPVJMZLIDHKZ-UHFFFAOYSA-N	188.186	0.978	0	40	ACAB	
Cc1cc(N2CC[C@@H](O)C2)ccn1	167625945	ZYHOPTYQJINWTL-SNVBAGLBSA-N	178.235	0.961	0	40	ACAB	
COC(=O)[C@]1(N)CC[C@@H]1C	211894446	PGEZFAMUYBMWMH-FSPLSTOPSA-N	143.186	0.287	0	40	ACAB	
Nc1sc(C(=O)O)cc1C(=O)O	218705074	NSOPGXXLJYUPOU-UHFFFAOYSA-N	187.176	0.727	0	40	ACAB	
CC1(C)C[C@@H]1C(=O)N[C@H]1CCNC1	221279775	QOYBMDXVQZNLMU-JGVFFNPUSA-N	182.267	0.511	0	40	ACAB	
CN1CCN(CC2(O)CCC2)CC1	221345920	SBKRPIOVPCJAEI-UHFFFAOYSA-N	184.283	0.149	0	40	ACAB	
O[C@H]1C[C@@H]2CNCC[C@@H]2C1	257943827	DRKGLNWSLLVSNU-BWZBUEFSSA-N	141.214	0.367	0	40	ACAB	
N[C@H]1[C@@H]2CN(C3CCCC3)C[C@H]12	259418248	SRDAUQGGYPSQNT-MYJAWHEDSA-N	166.268	0.818	0	40	ACAB	
CO[C@H]1CCC2(CNC2)C1	606302354	HCPRKKDCJZQCTN-ZETCQYMHSA-N	141.214	0.775	0	40	ACAB	
O=C1[C@@H]2C[C@H](F)CN2C(=O)N1C1CC1	925065102	KZTYWEDTEMBRAH-FSPLSTOPSA-N	198.197	0.523	0	40	ACAB	
C[C@H]1CCNC(=O)O1	6481134	VRKYYVMHRNLUCM-BYPYZUCNSA-N	115.132	0.505	0	40	ACAB	
CC1(C)[N+]([O-])=CC=[N+]([O-])C1(C)C	12408777	QZTYZWXEDIUROX-UHFFFAOYSA-N	170.212	0.719	0	40	ACAB	
COC(=O)CN1CCC[C@H](C)C1	14193749	XUCOFVLYKILFMG-QMMMGPOBSA-N	171.240	0.891	0	40	ACAB	
CN1[C@@H]2CSC[C@H]1CC(=O)C2	16952599	NYRXKNVUTSUPFL-KNVOCYPGSA-N	171.265	0.765	0	40	ACAB	
Cc1ncsc1C(=O)NCCN	19412051	MDFBUQRUEOBRSD-UHFFFAOYSA-N	185.252	0.140	0	40	ACAB	in-vitro
CCN1CCN(C(=O)C2CC2)CC1	22251131	IHZRTGDQLTTXRD-UHFFFAOYSA-N	182.267	0.561	0	40	ACAB	
N[C@H]1C2C[C@@H]3C[C@H](C2)CC1(N)C3	23477241	CCZNQFWUNRMXSN-ZYXJHOAFSA-N	166.268	0.851	0	40	ACAB	
O=C1CCCCN1CCCO	32136589	CSXDLVLNYQAYDR-UHFFFAOYSA-N	157.213	0.381	0	40	ACAB	in-vitro
O[C@H]1CCN[C@@H](C(F)(F)F)C1	35029270	MNFGDTYUQGCQBE-CRCLSJGQSA-N	169.146	0.662	0	40	ACAB	in-vitro
N[C@@H]1CS(=O)(=O)c2ccccc21	35688028	HKQBTGLZBNDHLG-SSDOTTSWSA-N	183.232	0.474	0	40	ACAB	in-vitro
C=CC(=O)Nc1ccc(=O)n(C)c1	37790488	QYGNBXUMFLILTC-UHFFFAOYSA-N	178.191	0.510	0	40	ACAB	
CN1CCc2ccc(N)cc2C1=O	39111362	LRIVVMZEHDTDGA-UHFFFAOYSA-N	176.219	0.897	0	40	ACAB	in-vitro
C[C@H]1CCN(CC(=O)O)C1	41043381	PQDIVACAKWMCTM-LURJTMIESA-N	143.186	0.413	0	40	ACAB	in-vitro
CN(C)c1cccc(C(=O)O)n1	51042320	JKGDTVHJRLJIIR-UHFFFAOYSA-N	166.180	0.846	0	40	ACAB	in-vitro
Nc1cnc(N)c(Cl)c1	59570692	KKCADFJHCOXVBQ-UHFFFAOYSA-N	143.577	0.899	0	40	ACAB	
O=c1cccnn1CC1CCNCC1	61403325	XCKHMXNXGOWHIE-UHFFFAOYSA-N	193.250	0.243	0	40	ACAB	
Cn1ccc(C2CC(=O)C2)n1	72233209	PXJQJUJDCCJIGE-UHFFFAOYSA-N	150.181	0.867	0	40	ACAB	
C1COCC[C@@]2(C1)CCN2	75769085	JIVHIXXERIBFJJ-MRVPVSSYSA-N	141.214	0.919	0	40	ACAB	
Cn1cc(N)cc(Cl)c1=O	75772168	YYQNKMIKNMSDNW-UHFFFAOYSA-N	158.588	0.621	0	40	ACAB	in-vitro
CCCNCCN=O	91352797	YGDXPVCJAPKBJY-UHFFFAOYSA-N	116.164	0.752	0	40	ACAB	
C[C@@H]([C@@H](N)C(C)(C)C)S(C)(=O)=O	96524805	NGTWJDXWICVFSN-NKWVEPMBSA-N	193.312	0.793	0	40	ACAB	
O=C(O)COCc1nccs1	96528206	DDMVHCHWCIGKTJ-UHFFFAOYSA-N	173.193	0.744	0	40	ACAB	
C[C@@H](O[C@H]1CCCNC1)C(=O)O	96529898	NPJQWJDCQRKUMQ-RQJHMYQMSA-N	173.212	0.228	0	40	ACAB	
CON(C)C(=O)C1=CCC1	217791930	MSHYIPNDLDDNEL-UHFFFAOYSA-N	141.170	0.726	0	40	ACAB	
Cc1nccc(O[C@@H]2CCNC2=O)n1	585652949	ZPMADBZONRZAAW-SSDOTTSWSA-N	193.206	0.052	0	40	ACAB	
CCC[C@H](N)[C](O)C(=O)NC1CC1	1560410054	ZBPQEKDPMITFPV-ZETCQYMHSA-N	185.247	0.297	0	40	ACAB	
CC[C@@H](C)[C@@](F)(C(N)=O)C(=O)O	1561758	AVDTUHXDIGHCSP-CLZZGJSISA-N	177.175	0.311	0	40	ACAB	
O=C(O)[C@@H]1C(=O)O[C@H]2CCCC[C@H]21	1689860	VYXVINFEYFUPHJ-DSYKOEDSSA-N	184.191	0.803	0	40	ACAB	
Nc1ncc2nc(S)[nH]c2n1	1693117	LBQXTJSCTWFWNY-UHFFFAOYSA-N	167.197	0.224	0	40	ACAB	
CCC[C@H](O)[C@H](N)CC	1759075	LXHUAPWNXDAINJ-RQJHMYQMSA-N	131.219	0.885	0	40	ACAB	
CP(C)(=O)CC(=O)O	3164137	RGZKEKLNNXERMN-UHFFFAOYSA-N	136.087	0.694	0	40	ACAB	
COc1cc(CN)on1	4198780	IVMFFAPHOPXMAD-UHFFFAOYSA-N	128.131	0.142	0	40	ACAB	in-vitro
C1=CO[C@H](C2NCCN2)CC1	19319437	NZPVTCZEYIBKHA-ZETCQYMHSA-N	154.213	0.198	0	40	ACAB	
C[C@@H](CN(C)C)N(C)C	22033550	JUXXCHAGQCBNTI-ZETCQYMHSA-N	130.235	0.498	0	40	ACAB	
O=C(O)[C@@H]1Cc2cccnc2C1	34577502	SXYQKNZFBKJRMY-SSDOTTSWSA-N	163.176	0.881	0	40	ACAB	in-vitro
CC1(C)OCC[C@H](CO)O1	34621686	VHFPDSDOOGPPBS-ZCFIWIBFSA-N	146.186	0.520	0	40	ACAB	
O=C1CC[C@@H]2CCCN12	37630805	KSSXTPBFMJHPIR-LURJTMIESA-N	125.171	0.771	0	40	ACAB	in-vitro
O[C@@H]1CCCOCC1	38886819	XSVKOKYISGWZPQ-ZCFIWIBFSA-N	116.160	0.548	0	40	ACAB	
CNC[C@@H]1C[C@@]1(C)COC	54589185	LQNCBZXWMTYXBX-YUMQZZPRSA-N	143.230	0.878	0	40	ACAB	
CCOC(=O)[C@H]1CNCC1(F)F	57219085	HHLNOTLVLWIQHE-RXMQYKEDSA-N	179.166	0.404	0	40	ACAB	
COCc1cc(N)nn1C	72209664	KJTMKVRSTYLHQN-UHFFFAOYSA-N	141.174	0.149	0	40	ACAB	in-vitro
Cc1cncc(C[C@@H](N)C(=O)O)c1	82396623	CPKQBVYCIFWHTC-MRVPVSSYSA-N	180.207	0.344	0	40	ACAB	
O=S1(=O)CCCN[C@@H](C2CC2)C1	85315528	OGLWZEZSFDUQRN-MRVPVSSYSA-N	189.280	0.173	0	40	ACAB	
CCN1CCC(n2cc(N)nn2)CC1	95097702	VEAQBDJDVIHFCL-UHFFFAOYSA-N	195.270	0.517	0	40	ACAB	
C[C@H](O)[C@@H]1C[C@H](C)CCN1	101631310	SXOPRLKJOAEPBP-CSMHCCOUSA-N	143.230	0.755	0	40	ACAB	in-vitro
O=C1CC(=O)N[C@H](C(F)(F)F)C1	107127866	OLKWYGCQFOEDNI-BYPYZUCNSA-N	181.113	0.396	0	40	ACAB	
O=C(NCC1CC1)N1CCOCC1	135909683	HYSHYHDACWSWPV-UHFFFAOYSA-N	184.239	0.438	0	40	ACAB	
CC(C)=CCC[C@@](C)(O)[C@@H](O)CO	196107952	AAUZPDAUBFXASQ-VHSXEESVSA-N	188.267	0.837	0	40	ACAB	biogenic,in-vitro
CN(C)C[C@H]1CC[C@@H](CN)C1	211410204	PCYPQONGQXKVDI-BDAKNGLRSA-N	156.273	0.923	0	40	ACAB	
COCCCNCc1c(C)cnn1C	256054366	WAARWXSYFRNUBK-UHFFFAOYSA-N	197.282	0.855	0	40	ACAB	
O=C(O)[C@H]1CCC(F)(F)C[C@H]1O	575440914	YLVSZGFLRVWRNF-CRCLSJGQSA-N	180.150	0.867	0	40	ACAB	
[O-][n+]1ccc(O)cc1	331810	DZNMBUOUGMTZRA-UHFFFAOYSA-N	111.100	0.026	0	40	ACAB	
CCOC(=O)c1ccc(C(N)=O)nc1	1585561	FZAIKQSMPVPGFO-UHFFFAOYSA-N	194.190	0.357	0	40	ACAB	
OCC1(O)CCCCC1	1696943	BGZGQDDKQNYZID-UHFFFAOYSA-N	130.187	0.674	0	40	ACAB	in-vitro
CNC(=O)Nc1nnc(C)s1	1752540	GXBDCEQZVKOCPD-UHFFFAOYSA-N	172.213	0.598	0	40	ACAB	
CCOC[C@@H](O)CN(CC)CC	2271371	CXAMGRMCTDBXAO-VIFPVBQESA-N	175.272	0.726	0	40	ACAB	
O=C(O)CSc1cccc[n+]1[O-]	2558732	OWRBTFBDKKDWIA-UHFFFAOYSA-N	185.204	0.497	0	40	ACAB	
CNCC(=O)Nc1cccc(OC)c1	3335901	BXAFKZOUAIPLDV-UHFFFAOYSA-N	194.234	0.853	0	40	ACAB	in-vitro
CC(C)OC(=O)Nc1ncn[nH]1	5732762	NXZHWQDFRIMMGR-UHFFFAOYSA-N	170.172	0.762	0	40	ACAB	
CN1C(=O)[C@H]2C=CC=C[C@H]2NC1=S	6051741	FNEBJEYOGPWINP-NKWVEPMBSA-N	194.259	0.444	0	40	ACAB	
Cc1ccnn1CCCO	12357727	CRKFTZBRKAWQNG-UHFFFAOYSA-N	140.186	0.574	0	40	ACAB	
C[C@@](N)(CC(=O)O)C1CCC1	18677783	STXKRAFWGQCOAW-MRVPVSSYSA-N	157.213	0.979	0	40	ACAB	
COCCNCC(F)(F)F	19200987	SGCUTWAQDLODGV-UHFFFAOYSA-N	157.135	0.785	0	40	ACAB	in-vitro
Cc1[nH]c(=O)nc(C(=O)O)c1C	26444315	ZXECTTZQEACQGR-UHFFFAOYSA-N	168.152	0.085	0	40	ACAB	
CCOC(=O)[C@H](CC)C(=O)O	37625888	VNDPUMWYEFWECV-RXMQYKEDSA-N	160.169	0.660	0	40	ACAB	
Nc1cnc(Cl)c(N)n1	38856364	KSEHSAXZBNRCCY-UHFFFAOYSA-N	144.565	0.294	0	40	ACAB	in-vitro
COc1nc(C=O)cs1	39061304	WZRLCQLUQDGDTM-UHFFFAOYSA-N	143.167	0.964	0	40	ACAB	in-vitro
FCC1(CF)COC1	39252862	MSXYVRFANVULOQ-UHFFFAOYSA-N	122.114	0.942	0	40	ACAB	
COCCOCC[C@H]1CCNC1	42784172	GXWQLMDRJDEBGG-SECBINFHSA-N	173.256	0.649	0	40	ACAB	
CC(=O)NCCN1CCCCC1	70224997	PIYLHTJFTFTQPU-UHFFFAOYSA-N	170.256	0.608	0	40	ACAB	
Cc1cc(N(C)C)ncc1CN	72223100	FETCVQKXBKASKS-UHFFFAOYSA-N	165.240	0.915	0	40	ACAB	
NCCC/C=C/C(=O)O	77271185	SNACICYKKILLEK-DUXPYHPUSA-N	129.159	0.366	0	40	ACAB	in-vitro
C[C@@H]1C[C@H](CCO)CCN1	81970492	ZIJIREYONGUZEY-SFYZADRCSA-N	143.230	0.757	0	40	ACAB	
O=C(NCc1ccco1)[C@@H]1CCOC1	82304850	FQEMWOYVLCBUCK-MRVPVSSYSA-N	195.218	0.932	0	40	ACAB	
NC(=O)[C@H](N)CCC(F)(F)F	83144757	JNHJLLWYQJNHIR-GSVOUGTGSA-N	170.134	0.142	0	40	ACAB	
C[C@H]1NCCC[C@@H]1CO	84237487	DAAYDZZFCLQTFA-RNFRBKRXSA-N	129.203	0.367	0	40	ACAB	in-vitro
NCc1cccc2c1CNC2=O	95726812	GDTBWQKTARSTEI-UHFFFAOYSA-N	162.192	0.389	0	40	ACAB	
CN1[C@@H](O)c2ccccc2S1(=O)=O	97757492	PSZCXXSQZYJADH-QMMMGPOBSA-N	199.231	0.312	0	40	ACAB	
O=C(O)[C@@H]1C[C@H]2C[C@H]1CC[C@H]2O	100061024	FSQSHXLJRFYYMV-WCTZXXKLSA-N	170.208	0.868	0	40	ACAB	in-vitro
N[C@]1(C(=O)O)C[C@@H]2CC[C@@H]1C2	100424220	MPUVBVXDFRDIPT-ATRFCDNQSA-N	155.197	0.589	0	40	ACAB	
COC(=O)C(F)(F)[C@@H](O)C(C)C	114793085	XZGXWOVQBUPWBF-YFKPBYRVSA-N	182.166	0.812	0	40	ACAB	
CO[C@@H]1CCOC2(CCNCC2)C1	169676365	DPZLCKLXOYKVPS-SECBINFHSA-N	185.267	0.934	0	40	ACAB	
NC[C@H](O)[C@H]1COc2ccccc21	217548352	CSQRMTNUWYLAQQ-IUCAKERBSA-N	179.219	0.482	0	40	ACAB	
CCc1[nH]nc(CN)c1F	238283203	CMZJWMHWBFQNEG-UHFFFAOYSA-N	143.165	0.570	0	40	ACAB	
CON(C)C(=O)c1c(C)ccnc1O	253536011	CBGZDOFXECPXGX-UHFFFAOYSA-N	196.206	0.729	0	40	ACAB	
C[C@H](NC(=O)CCN)C(F)(F)F	254286921	YDXYCVMMUVGXMR-BYPYZUCNSA-N	184.161	0.402	0	40	ACAB	
CC1(C)CCO[C@@H]1[C@H](O)CN	256054474	WLHVIQBLMADJPV-RNFRBKRXSA-N	159.229	0.121	0	40	ACAB	
CCN1CC(=O)NC[C@H]1C(C)(C)C	933825620	FZNSRZNONJVHNB-QMMMGPOBSA-N	184.283	0.853	0	40	ACAB	
CC1(C)[C@@H]2CCN[C@@]1(C)NC(=O)C2	1585880	VMOHGWBIUZXTJB-XCBNKYQSSA-N	182.267	0.858	0	40	ACAB	
CSc1ccc(C(N)=O)c[n+]1C	1697333	NPXDFPGPBVJIBI-UHFFFAOYSA-O	183.256	0.332	0	40	ACAB	
CC(=O)SC[C@@H](C)C(N)=O	5674730	LEZHFMYXWZPWGW-SCSAIBSYSA-N	161.226	0.388	0	40	ACAB	
CCCNC(=O)NC[C@H]1CCCO1	5951890	TZYIDOANROPTSC-MRVPVSSYSA-N	186.255	0.875	0	40	ACAB	
CO[C@H]1CCC[C@H]1O	5998302	YVXLDOASGKIXII-RITPCOANSA-N	116.160	0.546	0	40	ACAB	
C[C@H](N)c1cc[nH]n1	12481570	IVZCHEJTIUBJPM-BYPYZUCNSA-N	111.148	0.429	0	40	ACAB	in-vitro
CC[C@@H](C)NC(=O)[C@@H]1CSCN1	19470486	XUTIPTGGKMYYIK-RQJHMYQMSA-N	188.296	0.564	0	40	ACAB	in-vitro
N[C@@H](CO)Cc1ccccc1F	20268023	IPENTXMCVYZOPC-MRVPVSSYSA-N	169.199	0.688	0	40	ACAB	
Cc1nc(C=O)no1	20440053	BZTWTWNMQUXTGY-UHFFFAOYSA-N	112.088	0.191	0	40	ACAB	
CC(C)[C@H](C(=O)O)N1CCCC1=O	36960409	WJZAJCDDTQLUJW-MRVPVSSYSA-N	185.223	0.718	0	40	ACAB	in-vitro
Nc1ccc(F)c(S(N)(=O)=O)c1	37052605	JVBQDBDKURHTCM-UHFFFAOYSA-N	190.199	0.055	0	40	ACAB	
OCc1ccnc(-n2ccnc2)c1	40879515	WXTAYPNWKBJVCB-UHFFFAOYSA-N	175.191	0.760	0	40	ACAB	in-vitro
CC(C)[C@@H](N)c1n[nH]c(N)n1	41050691	ACUVJUWWWQXPQS-SCSAIBSYSA-N	155.205	0.043	0	40	ACAB	
O=C(NC1CNC1)c1ccccc1	42784317	OPYOGWIZRCQGOP-UHFFFAOYSA-N	176.219	0.388	0	40	ACAB	
CC(C)(C)C[C@@H](N)CO	44463803	OCJXWXGVDQCFJW-ZCFIWIBFSA-N	131.219	0.742	0	40	ACAB	in-vitro
C=CC(=O)Nc1ccnn1C	44593639	JMGHTLBIRGHRDA-UHFFFAOYSA-N	151.169	0.545	0	40	ACAB	
Nc1nc2cccc(C(=O)O)c2[nH]1	45821087	ORQYHFUZYZIZKG-UHFFFAOYSA-N	177.163	0.843	0	40	ACAB	
NC(=O)[C@@H](N)c1cccs1	48701883	CLGOOMFGIZCGTC-YFKPBYRVSA-N	156.210	0.233	0	40	ACAB	
O[C@H]1CCCN(CCn2cccn2)C1	49572739	RHRYLZARNVZMTK-JTQLQIEISA-N	195.266	0.340	0	40	ACAB	
Nc1cc(C(=O)NC2CC2)ccn1	50697393	MCECIGGIXRLXLT-UHFFFAOYSA-N	177.207	0.556	0	40	ACAB	
Cc1ccc(OC[C@@H]2CCNC2)nn1	51888811	SHWUMTMJRYXIPW-SECBINFHSA-N	193.250	0.773	0	40	ACAB	
C=CC(=O)N1CCC[C@@H]1CCCO	52760399	PCBXTBUHNFUSDU-SECBINFHSA-N	183.251	0.936	0	40	ACAB	
CCOCc1cc(CO)nn1C	72226160	BZTYYGYYIYIMLI-UHFFFAOYSA-N	170.212	0.449	0	40	ACAB	
Nc1nc(O)cc([C@H]2CCCNC2)n1	72343348	HNPNGGJHCPVGNU-LURJTMIESA-N	194.238	0.231	0	40	ACAB	
Cc1cc(Cl)nnc1NN	75543919	DERJLPZSASYBIX-UHFFFAOYSA-N	158.592	0.724	0	40	ACAB	
NCc1cc2cc(C(=O)O)cnc2o1	82890596	CUKCKRVFBBOJKD-UHFFFAOYSA-N	192.174	0.985	0	40	ACAB	
CCN(CC)C1CC(N)C1	83119944	UYYZCSJVJKRUMC-UHFFFAOYSA-N	142.246	0.818	0	40	ACAB	
Nc1nc2c(s1)C(=O)COC2	91305651	KVDYIWNULHDGSJ-UHFFFAOYSA-N	170.193	0.438	0	40	ACAB	
C[C@H]1CCNC[C@@H]1F	95218376	AJTJCPRPZUUJPS-WDSKDSINSA-N	117.167	0.954	0	40	ACAB	in-vitro
OCC[C@H](O)C1CCC1	96527201	LCYHQJQHQWKRNG-ZETCQYMHSA-N	130.187	0.530	0	40	ACAB	
NC1=NN=C2C=CC=C(F)[C@@H]12	100042873	KHBNMZVBAARWRK-ZCFIWIBFSA-N	151.144	0.753	0	40	ACAB	in-vitro
CN1[C@H]2CC[C@@H](O)[C@H]1CC2	100521024	MPWKJKJYJHDFLV-BWZBUEFSSA-N	141.214	0.604	0	40	ACAB	
Oc1ccc2c(c1)C[C@@H](O)C2	104680475	XNXNPJAZZGQZRD-VIFPVBQESA-N	150.177	0.852	0	40	ACAB	
CN(C)[C@H]1CCNC[C@H]1F	107272502	ZEHOSWZYOYLIAL-RQJHMYQMSA-N	146.209	0.248	0	40	ACAB	
CCCn1nccc1C(N)=O	167017129	PPUYJUDRUUTRPR-UHFFFAOYSA-N	153.185	0.392	0	40	ACAB	
CC(C)C1(COCCN)COC1	216124229	RZMKQVUEGULRDJ-UHFFFAOYSA-N	173.256	0.634	0	40	ACAB	
N[C@H]1CC[C@H]2C[C@@H]3CCCN2[C@H]13	225801595	RBUXTMJYUYFALP-XKNYDFJKSA-N	166.268	0.960	0	40	ACAB	
CCc1nnc2n1N=CCS2	231539212	JDRQOBXCOZWDLT-UHFFFAOYSA-N	168.225	0.780	0	40	ACAB	
CCOC1=N[C@@H](C)[C@H](C)N1	1585605	SBYJCSPMFRJAJN-WDSKDSINSA-N	142.202	0.759	0	40	ACAB	
O=C(O)c1cccc(CO)c1O	1595542	MCYJIWAVMOYBDQ-UHFFFAOYSA-N	168.148	0.583	0	40	ACAB	
CC(=O)N1CCN(C=S)CC1	1622764	IYBAADNGQMARBG-UHFFFAOYSA-N	172.253	0.108	0	40	ACAB	
OC[C@H](O)Cc1ccccc1	1673124	JHWQMXKQJVAWKI-SECBINFHSA-N	152.193	0.582	0	40	ACAB	
CC(=O)NCCCN1CCCC1=O	5160212	OAUYENAPBFTAQT-UHFFFAOYSA-N	184.239	0.135	0	40	ACAB	in-man
NC[C@@H]1CCCC2(C1)OCCO2	5426204	LQCUYCCICRWMAO-MRVPVSSYSA-N	171.240	0.878	0	40	ACAB	in-vitro
CCOC(=O)C(=O)N1CCCCCC1	5592086	NBUMFCTVACESTC-UHFFFAOYSA-N	199.250	0.952	0	40	ACAB	
CC(C)(C)N1C[C@H](CO)CC1=O	11893407	PNKQVVLPNVNTFP-SSDOTTSWSA-N	171.240	0.626	0	40	ACAB	
O=C(O)CC[C@H]1CCC(=O)O1	12417090	JZFPIISPMJRMLD-YFKPBYRVSA-N	158.153	0.557	0	40	ACAB	
C1C[C@@H](OCC2CC2)CN1	14631985	KUKDIWYMSLUVLQ-MRVPVSSYSA-N	141.214	0.775	0	40	ACAB	in-vitro
C[C@H]1C[C@@H]1CNN	19278889	PEMSSOFWUSHKLU-CRCLSJGQSA-N	100.165	0.106	0	40	ACAB	in-vitro
CS(=O)(=O)C1CCC(N)CC1	19421958	AQVBQDPPRIPJIW-UHFFFAOYSA-N	177.269	0.301	0	40	ACAB	in-vitro
COC(=O)Cn1cccc1C=O	20447607	FYYGHNZTBNVHGP-UHFFFAOYSA-N	167.164	0.474	0	40	ACAB	in-vitro
CN(CCO)C(=O)c1ccccc1N	21951210	YXFJMJULNZKBNW-UHFFFAOYSA-N	194.234	0.333	0	40	ACAB	
Nc1ccn2ncncc12	26049199	YTYJVFNNYBILSC-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
Cn1nnnc1-c1ccc(O)cc1	26467262	RKAMXWSMTGSYLN-UHFFFAOYSA-N	176.179	0.583	0	40	ACAB	
O=C(O)c1cccc2n[nH]c(O)c12	31717227	BUCGZRNYKPSWMC-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	in-vitro
C[C@@H]1CNCC(C)(C)O1	32005360	OQUWOWHKASMPNF-ZCFIWIBFSA-N	129.203	0.773	0	40	ACAB	in-vitro
COC(=O)C1CCC(C(N)=O)CC1	34467581	KADKWAIHQUVCCO-UHFFFAOYSA-N	185.223	0.451	0	40	ACAB	
CN1CCC(NC[C@@H]2CCOC2)CC1	37267073	KGFWVMSYRHWCOM-JTQLQIEISA-N	198.310	0.707	0	40	ACAB	
COc1nc(C)ccc1CO	39089196	OWDFCQPJTQLELB-UHFFFAOYSA-N	153.181	0.891	0	40	ACAB	
CCN1CCC[C@H]1C(=O)N(C)C	39116029	IKVZGSYTHDRKOV-QMMMGPOBSA-N	170.256	0.559	0	40	ACAB	
N[C@@H]1c2ccccc2OC[C@@H]1O	39202072	JVPRWKWUBCZNJO-IONNQARKSA-N	165.192	0.440	0	40	ACAB	
C[C@]1(CN)CCCC[C@H]1O	40537848	QLYKVUZCAZHWAG-HTQZYQBOSA-N	143.230	0.886	0	40	ACAB	in-vitro
NC[C@@H]1CCN(Cc2cccnc2)C1	57332496	WMKSFFWHVWVQMW-JTQLQIEISA-N	191.278	0.862	0	40	ACAB	
C[C@H]1CC[C@H]1O	59457230	HVPLFSASJVVSHR-CRCLSJGQSA-N	86.134	0.777	0	40	ACAB	in-vitro
COCC(=O)N1CCCC1	60265290	CFLBWBNKHWRLND-UHFFFAOYSA-N	143.186	0.255	0	40	ACAB	
O=C1C[C@H]2CCO[C@@H]2O1	71790492	IADWRRHAUNBWTI-INEUFUBQSA-N	128.127	0.296	0	40	ACAB	in-vitro
Nc1cnn(-c2ccnc(F)c2)c1	72193424	DFSBZISPABHKEW-UHFFFAOYSA-N	178.170	0.989	0	40	ACAB	
Cc1cc(=O)[nH]cc1CCO	72223772	JQUOIEITQXDBQS-UHFFFAOYSA-N	153.181	0.218	0	40	ACAB	
CC(C)OCc1cc(CO)n[nH]1	72226153	YTAGFYNSZNGAAH-UHFFFAOYSA-N	170.212	0.827	0	40	ACAB	
Nc1cc([C@@H]2CCCCN2)n[nH]1	72226782	VJKHOGVZWXFHEW-LURJTMIESA-N	166.228	0.807	0	40	ACAB	
Cc1noc([C@@H]2CCCN2CCO)n1	72356886	QXIDGOGDQPTYKI-QMMMGPOBSA-N	197.238	0.507	0	40	ACAB	
O=C(O)c1nc(C2CC2)n[nH]1	75588202	BQTSFWOGCOERRP-UHFFFAOYSA-N	153.141	0.380	0	40	ACAB	
CCN(CCN)C[C@H]1CCN(C)C1	79406184	VIHVWAYTZSWSTB-JTQLQIEISA-N	185.315	0.219	0	40	ACAB	
C[C@H](C(=O)O)C1(N)CC1	82411177	DIMQEDUDCFMHNP-SCSAIBSYSA-N	129.159	0.198	0	40	ACAB	
COC(=O)/C=C/COC(C)=O	83319082	CLHZAAANKSXSEL-ONEGZZNKSA-N	158.153	0.279	0	40	ACAB	
C1C[C@H]2CNC[C@H]2CO1	84325122	DQEFFFJNBUDCCH-BQBZGAKWSA-N	127.187	0.242	0	40	ACAB	
CN(C)CC1(N)CCC1	88051686	OMTAOOUFJIYVKU-UHFFFAOYSA-N	128.219	0.429	0	40	ACAB	in-vitro
COCCN1C[C@@H]2CN[C@@H](C)[C@@H](C2)C1	95093775	BLSKHUSLROYWLV-DCAQKATOSA-N	198.310	0.563	0	40	ACAB	
O=C1CC2(CNC2)Oc2ccccc21	95908580	FSXOWOYOGDSZJW-UHFFFAOYSA-N	189.214	0.994	0	40	ACAB	
C1C[C@@H](N2CCC3(CC2)COC3)CO1	96051236	OVODBTSEWGKOJP-SNVBAGLBSA-N	197.278	0.888	0	40	ACAB	
CCc1ccc(NN)nc1	113756365	JZZQJNHQUKYNHD-UHFFFAOYSA-N	137.186	0.930	0	40	ACAB	
COC(=O)c1ncc(N)cc1C	142303792	BAAYWSUJOPSLOR-UHFFFAOYSA-N	166.180	0.759	0	40	ACAB	
ONc1ncnc2nccnc12	217469855	YWAUXZPHPCSFRH-UHFFFAOYSA-N	163.140	0.221	0	40	ACAB	
Cn1nc(C2CCOCC2)n(C)c1=O	585651286	MMBJVVCKDPUCJP-UHFFFAOYSA-N	197.238	0.013	0	40	ACAB	
CN(C)Cc1noc2c1C[C@@H](N)CC2	2055732768	ZSOXBVJOXBWSPO-ZETCQYMHSA-N	195.266	0.552	0	40	ACAB	
Nc1ncn(C(=O)c2ccccc2)n1	83609	MXFPYXKIZFIHEF-UHFFFAOYSA-N	188.190	0.549	0	40	ACAB	
CCCN[C@@H](C)[C@@H](C)O	1669843	AGCVGLMUNYEEOA-NKWVEPMBSA-N	131.219	0.755	0	40	ACAB	
CC1(C)[C@@H](C(=O)O)C[C@@H]1C(=O)O	4759982	KLGKVMMWRDYKJM-RFZPGFLSSA-N	172.180	0.818	0	40	ACAB	
NCCCNc1ncccc1C(=O)O	6732127	HTITYDAUGKFYIG-UHFFFAOYSA-N	195.222	0.541	0	40	ACAB	
OCc1ccc(N2CCOCC2)o1	8727672	GQAXCIQPIXHMNQ-UHFFFAOYSA-N	183.207	0.609	0	40	ACAB	
O=C(CO)Nc1ccc(F)cc1	11638755	ZJEGCLKFVYWYCG-UHFFFAOYSA-N	169.155	0.757	0	40	ACAB	
CN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O	12410136	RLJWNHYAZXPZFE-SPJNRGJMSA-N	191.230	0.813	0	40	ACAB	
NNCCc1ccc(F)cc1	19274091	PZPIDYGFBLVMTA-UHFFFAOYSA-N	154.188	0.832	0	40	ACAB	
CC(C)NC(=O)[C@H]1CCCCN1	19410651	SRKFCNUXNCUCMZ-MRVPVSSYSA-N	170.256	0.653	0	40	ACAB	
C=CC(=O)N1CCC[C@H](C(=O)O)C1	19435246	VBROFLVSVXVQEG-ZETCQYMHSA-N	183.207	0.496	0	40	ACAB	
O=C(Cc1ccccc1)NCCCO	19780782	SQVPNGSAPVCQEJ-UHFFFAOYSA-N	193.246	0.728	0	40	ACAB	
O=C1C=CC(=O)N1CC(F)(F)F	19972242	IWRBOJITNPGNMD-UHFFFAOYSA-N	179.097	0.474	0	40	ACAB	in-vitro
NNc1ccnc(C(=O)O)c1	26459945	VXZWREDNXTWVCA-UHFFFAOYSA-N	153.141	0.065	0	40	ACAB	
O=C(O)c1cncc2nccnc12	26460429	ATMVCZNUYYSYSO-UHFFFAOYSA-N	175.147	0.723	0	40	ACAB	
COc1ccc2[nH]c(=O)[nH]c(=O)c2c1	26894359	KAYIYDVQBAPJIU-UHFFFAOYSA-N	192.174	0.225	0	40	ACAB	in-vitro
O=Cc1cccn1CCC(=O)O	32167558	TYZFIRIWLBTRQJ-UHFFFAOYSA-N	167.164	0.775	0	40	ACAB	in-vitro
Cc1[nH]sc(=N)c1C(=O)O	32714687	QLZAGSKHHWAHRN-UHFFFAOYSA-N	158.182	0.562	0	40	ACAB	
Cn1c(Cl)cnc1C=O	34224752	OKOJCRYVLBYFQN-UHFFFAOYSA-N	144.561	0.886	0	40	ACAB	in-vitro
COC[C@H](C)C(=O)O	35755625	JIRULJUIQOAJPM-BYPYZUCNSA-N	118.132	0.354	0	40	ACAB	in-vitro
CC[C@H](C(=O)O)n1cncn1	37374117	LAYDUKJXMMUPBE-RXMQYKEDSA-N	155.157	0.314	0	40	ACAB	
C1CNCCN(C2CCOCC2)C1	38087053	PHUQGIXTOHOPQJ-UHFFFAOYSA-N	184.283	0.461	0	40	ACAB	in-vitro
CC(C)[C@@]1(C)NCCNC1=O	45951752	GZTPVWYPLLMHET-MRVPVSSYSA-N	156.229	0.121	0	40	ACAB	
NC(=O)[C@H](O)c1ccc(F)cc1F	50976970	XGDXSZLWMNXZJS-SSDOTTSWSA-N	187.145	0.484	0	40	ACAB	
CC(C)(C)NC(=O)CCn1cncn1	58183496	NUSOTQMIJMUFIX-UHFFFAOYSA-N	196.254	0.583	0	40	ACAB	
Nc1cccc(F)c1N1CC[C@H](O)C1	67800748	FLXSWYFWUZKOCR-ZETCQYMHSA-N	196.225	0.979	0	40	ACAB	
O=C(O)c1ccn(-c2cnccn2)n1	70707995	NNXZCNHGHUTNBW-UHFFFAOYSA-N	190.162	0.361	0	40	ACAB	
OCc1cn2c(F)cccc2n1	71255409	JKFPKLUYRZNUGK-UHFFFAOYSA-N	166.155	0.966	0	40	ACAB	
COC(=O)CC1(N)CCC1	72294349	KCFKMNXXKRIIQQ-UHFFFAOYSA-N	143.186	0.431	0	40	ACAB	in-vitro
c1cc2cnncc2[nH]1	80586694	PCRSIUOCDHDRMN-UHFFFAOYSA-N	119.127	0.958	0	40	ACAB	in-vitro
N[C@H]1CCOCC12CC2	82411288	AWQKKAWVXMURPP-LURJTMIESA-N	127.187	0.514	0	40	ACAB	
NC1(c2cc[nH]n2)CCC1	82837028	USAAHAQJATZMBL-UHFFFAOYSA-N	137.186	0.748	0	40	ACAB	
O=C(O)[C@H]1C[C@@]12CCCNC2	84238831	NYMDBPDMYQKIAA-HTRCEHHLSA-N	155.197	0.461	0	40	ACAB	
c1ncc2[nH]c([C@H]3CCCN3)nc2n1	84252533	FAPKOHUHASUGMB-ZCFIWIBFSA-N	189.222	0.777	0	40	ACAB	
CC(=O)NC1(C)CCNCC1	84329001	PJUQPGPSCSSQIW-UHFFFAOYSA-N	156.229	0.265	0	40	ACAB	
CC1=NNC(=O)[C@@H]1Oc1ccccc1	100548367	UDHDHGOVCKERAW-SECBINFHSA-N	190.202	0.940	0	40	ACAB	
C[S@](=O)c1ccc[nH]1	104614159	RIZFDHZSABJWDZ-MRVPVSSYSA-N	129.184	0.752	0	40	ACAB	
O=C1[C@@H]2O[C@H]2C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	140049097	CDIVHOHRKOWDBQ-HQWHBTJSSA-N	190.198	0.344	0	40	ACAB	
COCCN1C[C@@H]2C[C@H](CN[C@H]2C)C1	216534067	BLSKHUSLROYWLV-AXFHLTTASA-N	198.310	0.563	0	40	ACAB	
CCCN[C@H]1CCC[C@@H]1N	218887229	OFKZSBUCFPYDLN-YUMQZZPRSA-N	142.246	0.866	0	40	ACAB	
COC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C	225781353	LBTPMFNHPCCPOW-RITPCOANSA-N	186.207	0.906	0	40	ACAB	
CCCn1ccn2nccc2c1=O	1889098410	GLZNKPHGILMWMX-UHFFFAOYSA-N	177.207	0.906	0	40	ACAB	
O=C(O)Cc1ccoc1	334130	UUUYAVXPERPSAI-UHFFFAOYSA-N	126.111	0.907	0	40	ACAB	in-vitro
CN1C=C/C(=C/[N+](=O)[O-])N(C)C1=O	1579532	GPSMMSVKLWJPLW-WAYWQWQTSA-N	183.167	0.615	0	40	ACAB	
CCCC[C@@H](NC=O)C(=O)O	2556594	IRIJLKLYPXLQSQ-ZCFIWIBFSA-N	159.185	0.376	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)[C@H](N)CC(=O)O	2560669	PUWCNJZIFKBDJQ-RXMQYKEDSA-N	189.211	0.130	0	40	ACAB	
CC1(C)OC(=O)[C@@H]1C(=O)O	3179475	RMSZMBWLQWCDRC-VKHMYHEASA-N	144.126	0.023	0	40	ACAB	
CCCNC(=O)CCCC(=O)O	4681692	PPXIZOJZOSPHLC-UHFFFAOYSA-N	173.212	0.768	0	40	ACAB	in-vitro
O=C(O)c1ccc2nccnc2n1	11919330	HOBUKUYGYYLBAA-UHFFFAOYSA-N	175.147	0.723	0	40	ACAB	
CC(=O)N[C@@H](C(=O)N(C)C)C(C)C	12852751	VFCXWADCMBDWRC-MRVPVSSYSA-N	186.255	0.235	0	40	ACAB	
C1CCN(C[C@@H]2COCCN2)C1	26898447	BNIKEYCENNZCQV-SECBINFHSA-N	170.256	0.071	0	40	ACAB	
COC(=O)Cc1ccc(C(=O)OC)o1	32627255	YWTRYDAONUXRNP-UHFFFAOYSA-N	198.174	0.782	0	40	ACAB	in-vitro
COC(=O)[C@H]1C(=O)C[C@H]2CC[C@@H]1N2C	33338142	WXEMSGQRTGSYOG-BKPPORCPSA-N	197.234	0.211	0	40	ACAB	
CCN(CC)C[C@@H](O)CNC1CC1	36949133	YMIPNHKOMGKJCH-JTQLQIEISA-N	186.299	0.441	0	40	ACAB	
CC1=C[C@@H]1C(=O)O	39234613	RONDSBCNTXHHBV-BYPYZUCNSA-N	98.101	0.647	0	40	ACAB	
CSc1nn(C)c2nc[nH]c(=O)c12	68593694	ANLUMRRYKKCVLA-UHFFFAOYSA-N	196.235	0.379	0	40	ACAB	
CC[C@@H]1CNCCN1C[C@@H](C)O	71790924	VTDXGKKJBHENSM-RKDXNWHRSA-N	172.272	0.051	0	40	ACAB	in-vitro
CCOC(=O)c1cccnc1NN	74941344	WUTSCQRRPAROJE-UHFFFAOYSA-N	181.195	0.544	0	40	ACAB	
O=C(O)C1C[C@@H]2COC[C@H]2C1	76591549	USBNQIQBWXCNPI-RNFRBKRXSA-N	156.181	0.744	0	40	ACAB	
COC(=O)[C@@H]1C=C[C@H](CO)C1	79036522	VBQMHKQWJRMQIP-NKWVEPMBSA-N	156.181	0.344	0	40	ACAB	
Cn1nnc2ccc(C=O)cc21	82405125	PNQUSXNGCIKIDZ-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
Cc1nonc1OC[C@@H](C)N	82406080	ZAHRZOTXDPGHLW-SCSAIBSYSA-N	157.173	0.104	0	40	ACAB	
Cc1nc2cccc(C(=O)O)n2n1	82749793	DGFMYTLETPUYHD-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
CC[C@@](C)(CN)[C@@H](C)O	83255101	OCZIIUMNAYYWKI-RQJHMYQMSA-N	131.219	0.742	0	40	ACAB	in-vitro
Cc1cnn2cc(N)cnc12	95098664	UYZJROYGVQACCT-UHFFFAOYSA-N	148.169	0.620	0	40	ACAB	
Cc1c(N)cnn1CCF	95836803	VHZKZRPIQRLFEX-UHFFFAOYSA-N	143.165	0.743	0	40	ACAB	in-vitro
CC(=O)O[C@@H]1C[C@@H]2CC(=O)C[C@@H]1N2C	100118231	KGAJUIASUVGIAG-UJNFCWOMSA-N	197.234	0.354	0	40	ACAB	
CON(C)C(=O)Cc1cccnc1	113751659	CVMOWVBFAGMXJB-UHFFFAOYSA-N	180.207	0.644	0	40	ACAB	
CCOC(=O)[C@@]1(C)ON=C(C)O1	218774384	HOQMGQIYBOPBRA-SSDOTTSWSA-N	173.168	0.646	0	40	ACAB	
O=C(O)C[C@]1(F)CCNC1	221149010	ZQVXKMMEYHEJLZ-ZCFIWIBFSA-N	147.149	0.163	0	40	ACAB	
C[C@]12CC(=O)C[C@@H](C1)C(=O)N2	225797783	WPINBECUUSCHDY-YLWLKBPMSA-N	153.181	0.244	0	40	ACAB	
C1CO[C@@H](CN2C[C@H]3C[C@H]2CN3)C1	242687289	UDWMVQYZLYOPNH-KXUCPTDWSA-N	182.267	0.212	0	40	ACAB	
N[C@@H]1CC[C@@H]2C[C@@H]1CC[C@H]2N	247695382	ZLASPSJALPMJKK-BZNPZCIMSA-N	154.257	0.851	0	40	ACAB	
CC(C)N1C[C@@H]2NCCO[C@H]2C1	252516178	QLOLGDLXFSSXPP-IUCAKERBSA-N	170.256	0.067	0	40	ACAB	
CN1C(=O)[C@H](N)[C@@]1(C)c1ccco1	256053436	RLZCRYFMEMOHIW-IONNQARKSA-N	180.207	0.294	0	40	ACAB	
OC[C@@H]1CC[C@H]1F	257866661	XCAGMHUWUXSOLM-CRCLSJGQSA-N	104.124	0.727	0	40	ACAB	
NCc1nnc(Cl)s1	299890100	UGWRKAQDKASEBY-UHFFFAOYSA-N	149.606	0.650	0	40	ACAB	
CC1(C)[C@@H](N)C[C@]1(C)O	404845029	PVHDDOZUEQJZPH-FSPLSTOPSA-N	129.203	0.495	0	40	ACAB	
CN(C)C(=O)NCc1cccnc1	177464	YNRVAYREOPJJOB-UHFFFAOYSA-N	179.223	0.853	0	40	ACAB	
OCc1ccc(CO)nc1	336530	RSJLUZSZKJXUFJ-UHFFFAOYSA-N	139.154	0.066	0	40	ACAB	in-vitro
CNn1c(-c2ccccc2)n[nH]c1=O	1857162	YEECBPAPRCZEOD-UHFFFAOYSA-N	190.206	0.412	0	40	ACAB	
COc1ccc([C@](C)(N)C(=O)O)cc1	3677008	CAILUIWIXZDVSZ-JTQLQIEISA-N	195.218	0.954	0	40	ACAB	biogenic,in-vitro
N[C@@H](C(=O)O)c1cccc(F)c1	4204145	LVYBCZIDQKJNFP-SSDOTTSWSA-N	169.155	0.910	0	40	ACAB	biogenic,in-vitro
O[C@@H]1CCCC[C@H]2C[C@H]2[C@H]1O	5189015	ULNNZEANMWYKES-JQCXWYLXSA-N	156.225	0.918	0	40	ACAB	
COc1cnc(O)nc1S	5424874	ZMNCGLVUUBDUOV-UHFFFAOYSA-N	158.182	0.480	0	40	ACAB	
COC(=O)[C@H]1CC[C@H](C)C1=O	8535464	XLXHNYUBTZYEQX-WDSKDSINSA-N	156.181	0.775	0	40	ACAB	in-vitro
O=C(O)c1[nH]nc2cc(O)ccc12	14984586	QKUPXKXLJARJPC-UHFFFAOYSA-N	178.147	0.967	0	40	ACAB	in-vitro
CCn1cnc(C)c1CO	19039664	AKERBWUFYHNODR-UHFFFAOYSA-N	140.186	0.704	0	40	ACAB	
CC(C)(N)CNCC(C)(C)N	19366928	LAFADOMFLHUDQO-UHFFFAOYSA-N	159.277	0.051	0	40	ACAB	
CC(C)(O)[C@H]1CC[C@H](O)C[C@@H]1O	19910849	AZJLVMFZRGAAHR-FXQIFTODSA-N	174.240	0.279	0	40	ACAB	
O=C(O)c1cnn(CCO)c1C1CC1	20549138	SOIRIDQPHKUNDS-UHFFFAOYSA-N	196.206	0.451	0	40	ACAB	
CN1CCC[C@H](COCCO)C1	34165099	ILWHAILPCFDMRB-VIFPVBQESA-N	173.256	0.337	0	40	ACAB	
O=C1COC[C@H](Cc2ccccc2)N1	39074944	PXPFDUZBGQDAEP-JTQLQIEISA-N	191.230	0.744	0	40	ACAB	in-vitro
CC1(C)OC[C@H](COCC(=O)O)O1	39406951	LPUMSVTYFOERHU-LURJTMIESA-N	190.195	0.239	0	40	ACAB	
COC[C@H](C)NC(=O)c1ccccn1	58390844	OSBSYWNJZLDIED-QMMMGPOBSA-N	194.234	0.846	0	40	ACAB	
Cn1c(CCC(=O)O)n[nH]c1=S	59815570	DPNPKFZORNGUQI-UHFFFAOYSA-N	187.224	0.495	0	40	ACAB	
O=[S@@](O)c1ccc2c(c1)OCO2	60140494	UHPYJJFDEXKSLP-UHFFFAOYSA-N	186.188	0.996	0	40	ACAB	
FC(F)(F)[C@@H]1COCCN1	60280095	QLADYDPROMQLCA-BYPYZUCNSA-N	155.119	0.537	0	40	ACAB	in-vitro
Cc1cnn(C[C@H]2CNCCO2)c1	62150958	HWQFITQMUYFYKG-SECBINFHSA-N	181.239	0.180	0	40	ACAB	in-vitro
CCN[C@H](C)CS(=O)(=O)CC	62152190	ONINZFLRQKPHGB-SSDOTTSWSA-N	179.285	0.419	0	40	ACAB	in-vitro
C[C@H](N1CCNCC1)C(F)(F)F	72302884	WCRXTGORRIAFDQ-LURJTMIESA-N	182.189	0.842	0	40	ACAB	in-vitro
Nc1cn(CC(F)F)nc1N	72339724	LAANYDXEGIGUEW-UHFFFAOYSA-N	162.143	0.313	0	40	ACAB	
NCc1ccnn1C1CC1	75844944	ATZWYDHWESUSBY-UHFFFAOYSA-N	137.186	0.677	0	40	ACAB	
NNCCc1ccc(F)cc1F	82707671	VOEOTOTYAXESOF-UHFFFAOYSA-N	172.178	0.971	0	40	ACAB	
CC[C@H](N)[C@@H]1CCCO1	83255453	BHONVBPCNYEAAB-BQBZGAKWSA-N	129.203	0.903	0	40	ACAB	in-vitro
CCOCc1nc(C)cc(NN)n1	84065121	YKVFRVXOMBGYGS-UHFFFAOYSA-N	182.227	0.607	0	40	ACAB	
O=C(NC1CCC1)C12CC(CN1)C2	96252627	YKWXSIYCOZVEBQ-UHFFFAOYSA-N	180.251	0.407	0	40	ACAB	
N[C@@H]1CCO[C@@]2(C1)CN1CCC2CC1	96510425	JLJZZJNTRIPWJN-MNOVXSKESA-N	196.294	0.589	0	40	ACAB	
CCN1CC[C@@]2(CNCCO2)C1	96526547	MWIDZGGKEOHJCI-SECBINFHSA-N	170.256	0.071	0	40	ACAB	
CO[C@H](C)CNC[C@@H](C)OC	96528755	NJQACFVMBSAECJ-HTQZYQBOSA-N	161.245	0.646	0	40	ACAB	
Cc1nc(N)cc(C2CCNCC2)n1	96529240	VJPTURHVPRMKGE-UHFFFAOYSA-N	192.266	0.834	0	40	ACAB	
NCCN1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1	101514160	JYBOLLMJVUEENF-ZYUZMQFOSA-N	182.267	0.054	0	40	ACAB	
CC1(C)[C@@H](CN)C[C@H]1N	104561827	NYPNUOOFRNXFCT-PHDIDXHHSA-N	128.219	0.319	0	40	ACAB	
CC(=O)NC[C@](C)(O)Cc1ccco1	206610906	XNOUBQPBPQZPII-SNVBAGLBSA-N	197.234	0.709	0	40	ACAB	
COC(=O)[C@H]1C[C@@]12CCNC2	215527251	CQWLSVPIPLWPHU-HTRCEHHLSA-N	155.197	0.159	0	40	ACAB	
N[C@]1(C(=O)O)C[C@@H]2CCC[C@@](O)(C2)C1	217620682	UGUCGIPNCJLENC-SZEHBUNVSA-N	199.250	0.484	0	40	ACAB	
Nc1ccnc(CCO)c1	306203315	MGDFRMFLEUOCMN-UHFFFAOYSA-N	138.170	0.199	0	40	ACAB	
COC(=O)c1cn(C(F)F)nc1N	1548918997	AFUXSXZDWCDDOE-UHFFFAOYSA-N	191.137	0.647	0	40	ACAB	
COc1ncnc2c1N=C(N)CS2	246100	BSYNHAHDUKAHAL-UHFFFAOYSA-N	196.235	0.580	0	40	ACAB	in-vitro
OC[C@H]1CCCC[C@@H]1O	1436124	OHWMJHMSUDKMGL-RQJHMYQMSA-N	130.187	0.530	0	40	ACAB	in-vitro
CCOC(=O)C1(C)OCCO1	1635641	AXJLMGSULDRGHJ-UHFFFAOYSA-N	160.169	0.313	0	40	ACAB	
Cc1cn(C(C)C)c(=O)[nH]c1=O	1674966	BFHWWEDAJGPMSA-UHFFFAOYSA-N	168.196	0.426	0	40	ACAB	
O=C1N[C@@H](O)C(Cl)=C1Cl	3921390	VENQYULASPAPCU-VKHMYHEASA-N	167.979	0.124	0	40	ACAB	
C[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@@H](C)O	4099945	KJWYPJHLSVXIRM-SOSBWXJGSA-N	190.239	0.268	0	40	ACAB	
CC(=O)[C@@H]1C[C@@H](C)OC1=O	4705683	PNRIRUUSCZDXEP-XINAWCOVSA-N	142.154	0.527	0	40	ACAB	
Cc1nc(=O)[nH]c2ccc(O)cc12	6493707	BSYBFHUHAVEHHE-UHFFFAOYSA-N	176.175	0.937	0	40	ACAB	
NC[C@H](O)Cn1cnc2ccccc21	6677935	AOSFMYBATFLTAQ-QMMMGPOBSA-N	191.234	0.356	0	40	ACAB	in-vitro
N#CNC1=N[C@@H]2CCCC[C@@H]2N1	12363283	KHSKXRQTWRESBU-KNVOCYPGSA-N	164.212	0.327	0	40	ACAB	
CCS(=O)(=O)C[C@@H]1CCCN1	20183797	GXSYAEDKLRDAQP-ZETCQYMHSA-N	177.269	0.173	0	40	ACAB	
Cn1ccc(NCc2ccnn2C)n1	20350985	VQISYZWJUORURX-UHFFFAOYSA-N	191.238	0.766	0	40	ACAB	
Nc1cnn2c1OCCC2	26047064	VFIHAWGAYBQVAE-UHFFFAOYSA-N	139.158	0.248	0	40	ACAB	
Nc1ccnc(N)c1N=O	31749343	LAQPTEDHUHMSNW-UHFFFAOYSA-N	138.130	0.644	0	40	ACAB	
CNc1ccc(C(=O)OC)c(OC)n1	34450518	KHJXMKQYEBDPJC-UHFFFAOYSA-N	196.206	0.919	0	40	ACAB	
CN(CCO)Cc1ccncc1	35141305	MOQJZPZRWNLSFK-UHFFFAOYSA-N	166.224	0.506	0	40	ACAB	
CCCOC(=O)CCN	37025320	JYSNRZNGUVBJQZ-UHFFFAOYSA-N	131.175	0.288	0	40	ACAB	in-vitro
O[C@@H]1COC[C@H]1NC1CCCCC1	37872795	GXTGMNFBWMYHQC-NXEZZACHSA-N	185.267	0.668	0	40	ACAB	
CC(C)[C@@H](C(=O)O)[C@@H](C)N	39115868	PHTPILSMVCRNAS-PHDIDXHHSA-N	145.202	0.690	0	40	ACAB	
Nc1nc([C@@H](O)c2ccccc2)n[nH]1	40163925	HQSCIANPQWDEFX-ZETCQYMHSA-N	190.206	0.469	0	40	ACAB	
CC(=O)c1n[nH]c2ccnn12	40164004	SURKWBSKQMNEKP-UHFFFAOYSA-N	150.141	0.260	0	40	ACAB	
CCOC(=O)[C@@H]1CNC[C@H]1C	40443079	TVTNJIINRHALKA-RNFRBKRXSA-N	157.213	0.405	0	40	ACAB	
CC(C)OC[C@@H]1CNCCO1	40542840	SLPUHYSYZSKHFL-QMMMGPOBSA-N	159.229	0.400	0	40	ACAB	in-vitro
CC(C)c1nc2c(c(=O)[nH]1)CNC2	42784273	FPNLEESGVBLUIW-UHFFFAOYSA-N	179.223	0.497	0	40	ACAB	
Nc1nc2cccc(O)c2[nH]1	58638581	BBSYMXYQDPASMX-UHFFFAOYSA-N	149.153	0.851	0	40	ACAB	in-vitro
NNc1ccc(F)cc1C(=O)O	59848168	IIXZZGLJFIOACP-UHFFFAOYSA-N	170.143	0.810	0	40	ACAB	
CCOC(=O)CCc1cnn(C)c1	60197251	ZOHZTCDQGXUZHR-UHFFFAOYSA-N	182.223	0.916	0	40	ACAB	
N=C(N)c1cc(N2CCCC2)ccn1	61813962	PTKYKQHDFAZHJC-UHFFFAOYSA-N	190.250	0.966	0	40	ACAB	in-vitro
O=C(O)Cn1nnc2c1CCCC2	62430344	KSAZVOCHOHBYSQ-UHFFFAOYSA-N	181.195	0.242	0	40	ACAB	in-vitro
Cc1nc(O)cc(C2CN(C)C2)n1	72381252	HYPCKUFSZOPIKT-UHFFFAOYSA-N	179.223	0.520	0	40	ACAB	
Cc1c[nH]nc1[C@H]1COCCN1	82402492	MAJXRZZVRYDRNY-SSDOTTSWSA-N	167.212	0.379	0	40	ACAB	
Cn1c(CN)nc2ccncc21	82404815	QUULYKHXVRYPKP-UHFFFAOYSA-N	162.196	0.427	0	40	ACAB	
Cc1nc([C@H]2COCCN2)no1	82854264	DCASZZLXAHFAAN-ZCFIWIBFSA-N	169.184	0.039	0	40	ACAB	in-vitro
O=C(O)c1cnc(=O)n(CC2CC2)c1	85652943	XEYUQJWDFGBKHO-UHFFFAOYSA-N	194.190	0.352	0	40	ACAB	
CC(C)(C)OC(=O)n1cnnc1N	95883649	POLNGQBQZAEHTL-UHFFFAOYSA-N	184.199	0.644	0	40	ACAB	
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@@H]2C1	100849628	RIVOBMOBWMOLDJ-GBNDHIKLSA-N	165.192	0.305	0	40	ACAB	in-vitro
Cn1nnc2c(C=O)cccc21	107327139	HVTOXNCVHSELRF-UHFFFAOYSA-N	161.164	0.781	0	40	ACAB	
O=C(O)c1cnc2ncoc2c1	108264711	MIHLXVIUBIHBJL-UHFFFAOYSA-N	164.120	0.921	0	40	ACAB	
O=C1NC(=O)[C@]2(C[C@H]3CC[C@H]2C3)N1	108359721	WXMYOZGTBIDFEA-ATVXKPNKSA-N	180.207	0.385	0	40	ACAB	
Nc1nnc(CF)s1	144944629	FNEWTERNBPPUQE-UHFFFAOYSA-N	133.151	0.590	0	40	ACAB	
CC(C)(C)OC(=O)N1CC[C@H]2[C@H]1[C@@H]2N	211825977	QYWHMAGYAFGLJH-PRJMDXOYSA-N	198.266	0.953	0	40	ACAB	
OC[C@]12CCCN[C@H]1C2	215122381	NCGFPSOATNGHCR-NKWVEPMBSA-N	127.187	0.121	0	40	ACAB	
CC[C@]1(C(=O)O)CCNC(=O)CC1	217637563	LCTBKFLGKZGQNB-SECBINFHSA-N	185.223	0.768	0	40	ACAB	
Cc1cc2c(CO)ncnc2[nH]1	238500807	UFIAWFXLZCQIBV-UHFFFAOYSA-N	163.180	0.759	0	40	ACAB	
CCn1ncc(C(=O)NC2CC2)c1N	257969451	VNDUVLQHTGEWQC-UHFFFAOYSA-N	194.238	0.377	0	40	ACAB	
O[C@@H]1CCCN(C2CCC2)C1	307125293	ZSUYHWXBHCYJSM-SECBINFHSA-N	155.241	0.996	0	40	ACAB	
N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1	307183082	OYBLNJLLNFLKQY-GJMOJQLCSA-N	157.213	0.282	0	40	ACAB	
NC(=O)CN1[C@H]2C=CC[C@H]1CC2	307558217	VXNBUPBYKWNKSZ-YUMQZZPRSA-N	166.224	0.265	0	40	ACAB	
COC(=O)[C@H]1COC[C@@H](F)C1	953033782	KLKZQWNTWHMKSB-RITPCOANSA-N	162.160	0.534	0	40	ACAB	
CC1(C)SC(=S)N(N)[C@H]1NO	2025562	OSWVJAFJRNETBW-GSVOUGTGSA-N	193.297	0.277	0	40	ACAB	
CC(=O)c1ncccc1C(=O)O	2546112	JYUCDFZMJMRPHS-UHFFFAOYSA-N	165.148	0.982	0	40	ACAB	
COC(=O)[C@H](C)n1nccc1C	2731997	PFVLHYLQHFIRKI-ZETCQYMHSA-N	168.196	0.926	0	40	ACAB	
O=C(O)C[C@@H]1C=CS(=O)(=O)C1	3882618	SLMDSFRWWIKZCT-YFKPBYRVSA-N	176.193	0.019	0	40	ACAB	in-vitro
O=C1N[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	4262075	NPAUQPZSOILENA-BDVNFPICSA-N	137.182	0.531	0	40	ACAB	
COC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	4531709	JYZKYCYHXBQTCY-YWIQKCBGSA-N	196.202	0.682	0	40	ACAB	
COC(=O)CC[C@@H]1CCC(=O)O1	5179398	FXLHHDTWEYWBBO-ZCFIWIBFSA-N	172.180	0.645	0	40	ACAB	
CC1=NN(C(=O)C(C)C)[C@](C)(O)C1	5416572	OOYGEKINOLPTPJ-SECBINFHSA-N	184.239	0.959	0	40	ACAB	
CC[C@@H](O)CN1CCCC1	6489615	FJRHRYPEAFRRON-MRVPVSSYSA-N	143.230	0.853	0	40	ACAB	
C[C@H](N)c1nc(-c2ccncc2)n[nH]1	13564839	SGRQMGZSICUJLG-LURJTMIESA-N	189.222	0.886	0	40	ACAB	
Nc1nsc(Cl)n1	17061322	NFTFDFKYEZGUFM-UHFFFAOYSA-N	135.579	0.774	0	40	ACAB	
O=c1cc2cn[nH]c2c[nH]1	18551758	XCRKRGZMCITMSL-UHFFFAOYSA-N	135.126	0.251	0	40	ACAB	in-vitro
CNc1nccnc1[C@H]1CCCNC1	19686608	DPBOWKVWVZXFHH-QMMMGPOBSA-N	192.266	0.985	0	40	ACAB	
CCNC(=O)CCNCCCOC	19737019	GKJSRBLMIKDGIJ-UHFFFAOYSA-N	188.271	0.139	0	40	ACAB	
NCc1nncn1-c1cccc(F)c1	20440556	MQGLWJHXCORSOD-UHFFFAOYSA-N	192.197	0.865	0	40	ACAB	
Cc1ncn2c1CNCC2	26046802	ZKNZWYHIVHKZHE-UHFFFAOYSA-N	137.186	0.295	0	40	ACAB	
C[C@H](CO)NC1CCCC1	31687860	CHJDDDIKQFVCKB-SSDOTTSWSA-N	143.230	0.899	0	40	ACAB	in-vitro
C[C@@]1(c2ccccc2)OC(N)=NC1=O	32250840	ZZKKTBJVKPWZED-JTQLQIEISA-N	190.202	0.773	0	40	ACAB	in-vitro
O=C(Nc1cnsn1)NC1CC1	33796862	IHHMYGVCOIPRCD-UHFFFAOYSA-N	184.224	0.822	0	40	ACAB	
CC1(O)CCC(O)CC1	34300560	YXZQSMBYXJWRSP-UHFFFAOYSA-N	130.187	0.672	0	40	ACAB	in-vitro
CCC[C@@H]1CCN[C@@H]1C(=O)O	34304599	JYQLFFLYIKPHHN-RQJHMYQMSA-N	157.213	0.849	0	40	ACAB	
COc1ccc(CC(N)=O)c(OC)c1	37388102	IXJXZNQNXMXDPN-UHFFFAOYSA-N	195.218	0.732	0	40	ACAB	
NC(=S)c1cccnc1NCCO	38343232	PORNPZQCUSETBA-UHFFFAOYSA-N	197.263	0.120	0	40	ACAB	
Cc1nc(C)c(C=O)c(N)n1	39062149	OCWXAMOERPXSHX-UHFFFAOYSA-N	151.169	0.488	0	40	ACAB	
CC(C)(C)[C@@]12CNC[C@@H]1N(C(=O)O)C2	40442995	HXNWJZRXSLTGFK-OIBJUYFYSA-N	198.266	0.984	0	40	ACAB	
CC(C)C(=O)OC[C@H]1CCNC1	42769066	XMZGLUWOCRDGAP-QMMMGPOBSA-N	171.240	0.795	0	40	ACAB	
Nc1cnn(CCCCO)c1	43445725	OBSUEHAJQAHGEC-UHFFFAOYSA-N	155.201	0.238	0	40	ACAB	
COC(=O)C[C@H](C)C[C@@H](O)OC	44713482	WYFHZATUSQBEFK-RQJHMYQMSA-N	176.212	0.541	0	40	ACAB	
CC(C)CCN(CC(N)=O)C1CC1	48366644	FBPSIHYJEPSCNC-UHFFFAOYSA-N	184.283	0.982	0	40	ACAB	
CCCN1CCC(=O)[C@H](C(=O)OC)C1	49779896	MOKZNJSCONMFKB-MRVPVSSYSA-N	199.250	0.460	0	40	ACAB	
CCC[C@H](C)[C@H](N)CO	49954476	DNJLOOKMUZMYJY-NKWVEPMBSA-N	131.219	0.742	0	40	ACAB	
Cc1cc(C)nc(O[C@@H]2CCNC2)n1	51868050	KBEIDAYCVWKLDA-SECBINFHSA-N	193.250	0.834	0	40	ACAB	
CN[C@H](C)C(=O)OC(C)C	54070840	AHZBIPPXGFSEJH-ZCFIWIBFSA-N	145.202	0.546	0	40	ACAB	in-vitro
CCc1nnc(C(=O)O)o1	58517532	XNTVEZUBJOCKES-UHFFFAOYSA-N	142.114	0.330	0	40	ACAB	
Nc1ccnc2nccn12	72338649	KKIKVDAHSKZQLB-UHFFFAOYSA-N	134.142	0.312	0	40	ACAB	
NC1CN(c2ccccn2)C1	79387660	QVOHDNNQQKXNRL-UHFFFAOYSA-N	149.197	0.229	0	40	ACAB	
Nc1cn(-c2cccnc2)nn1	82405109	DDXRFYDNRJTYDB-UHFFFAOYSA-N	161.168	0.245	0	40	ACAB	
NCCC1CSC1	82835683	BEXVRWKWMWYBDY-UHFFFAOYSA-N	117.217	0.698	0	40	ACAB	in-vitro
COC(=O)c1ccc(NN)c(OC)c1	88611546	KLRXHYADHYXIAA-UHFFFAOYSA-N	196.206	0.767	0	40	ACAB	
N[C@@H]1CCC[C@](F)(C(=O)O)C1	88613801	IXRFMWUWIIPPMI-IYSWYEEDSA-N	161.176	0.681	0	40	ACAB	
CCOC(=O)c1c(C)ccn1N	95930387	OUEVLAHDNQKTPN-UHFFFAOYSA-N	168.196	0.687	0	40	ACAB	
C[C@H]1C[C@@H]1CN(C)CC(=O)N(C)C	97105592	AVIRGOOLHIXTQY-DTWKUNHWSA-N	184.283	0.662	0	40	ACAB	
CC(C)c1nnc([C@@H]2CNCCO2)o1	98210281	GRQNWDCWTHWYSC-ZETCQYMHSA-N	197.238	0.854	0	40	ACAB	in-vitro
Cc1cc2nc([C@@H](C)N)cc(O)n2n1	100224485	MCLQGDUAIXPRDM-ZCFIWIBFSA-N	192.222	0.763	0	40	ACAB	
COC(=O)[C@H]1CCC[C@@H](CO)C1	100281977	JNCPTEDQFZOIHX-SFYZADRCSA-N	172.224	0.958	0	40	ACAB	
N=C(N)n1nc2c(c1O)CCCC2	102946788	NOVOQACVBCZOJO-UHFFFAOYSA-N	180.211	0.209	0	40	ACAB	
C[C@@H]1C[C@@H](N)CC[C@@H]1O	104584785	GEVHPGXCGOVPDK-VQVTYTSYSA-N	129.203	0.495	0	40	ACAB	
N[C@@H](Cn1ccnn1)c1ccccc1	169726494	ACIVEGORDBILCW-JTQLQIEISA-N	188.234	0.978	0	40	ACAB	
OC[C@@H]1CCNC[C@H]1C(F)(F)F	199714759	MRSVGXPIIQONNY-NTSWFWBYSA-N	183.173	0.767	0	40	ACAB	
CC1(C)[C@@H](N)CC[C@@H]1N	203810826	LMWUVNSDFYGNLV-WDSKDSINSA-N	128.219	0.461	0	40	ACAB	
CCNC(=O)[C@H]1CNCC[C@H]1C	217678810	RGCUNIOXHMKPIU-SFYZADRCSA-N	170.256	0.368	0	40	ACAB	
CCNCc1cnn2c1OCCC2	217691740	RDVAJRVKGGVGID-UHFFFAOYSA-N	181.239	0.775	0	40	ACAB	
Cc1nc(CN[C@@H]2CCC[C@H]2O)no1	231804944	BOWHXCYBLWMHQF-HTQZYQBOSA-N	197.238	0.381	0	40	ACAB	
COc1ccc(C(N)=O)c(OC)c1	1676354	PTNIWJWNLJDPEI-UHFFFAOYSA-N	181.191	0.803	0	40	ACAB	
COC(=O)O[C@H](C)C(=O)OC	2042829	YYQQVTLVYLTGPR-SCSAIBSYSA-N	162.141	0.331	0	40	ACAB	
C[C@@H]1C[C@@H](C)CN(C(=N)N)C1	2330810	SIMZYHKFUYGMAA-RNFRBKRXSA-N	155.245	0.858	0	40	ACAB	
Cc1ccc(C(N)=O)o1	2750187	HTLIXYXARPLOIU-UHFFFAOYSA-N	125.127	0.687	0	40	ACAB	in-vitro
NC(=O)[C@H]1CC(=O)OC12CCCC2	4593693	VTTZFQNTTODYDN-ZCFIWIBFSA-N	183.207	0.348	0	40	ACAB	
CCNC(=O)CCCC(=O)O	5471990	SSTGFNDNZPNRMJ-UHFFFAOYSA-N	159.185	0.377	0	40	ACAB	in-vitro
Cc1cc2c(c(C)n1)C(=O)NC2	5926734	WBBXWXZRFKBZBZ-UHFFFAOYSA-N	162.192	0.942	0	40	ACAB	
O=C1NCCCc2occc21	6244388	FZCXAFBKFNEFCQ-UHFFFAOYSA-N	151.165	0.956	0	40	ACAB	in-vitro
Nc1onc2c1CCC2	6855320	WGCKCMXHIWUORN-UHFFFAOYSA-N	124.143	0.746	0	40	ACAB	
COc1ccc(NC(=O)[C@H](C)N)cc1	11957711	OUXHIQKKEDMJOC-ZETCQYMHSA-N	194.234	0.981	0	40	ACAB	
CCCCOC(=O)CN(C)C	16638933	PFMFULUTMUJMMV-UHFFFAOYSA-N	159.229	0.891	0	40	ACAB	
Cc1nccn1CCC(=N)N	19470541	DRTLQDSSQAQEBR-UHFFFAOYSA-N	152.201	0.518	0	40	ACAB	
COCCOc1ccc(C(=N)N)cc1	19516383	CGDGOOJAIYOGLS-UHFFFAOYSA-N	194.234	0.996	0	40	ACAB	in-vitro
CN1CCC(N2CCN(C)CC2)CC1	19637149	RFWAAXNLVJXFQD-UHFFFAOYSA-N	197.326	0.328	0	40	ACAB	
CC(=O)N1CCC1	34215819	KTGFLVDKXVWJDH-UHFFFAOYSA-N	99.133	0.239	0	40	ACAB	
NC(=O)CNC(=O)c1ccccc1F	37387360	WOODDVJIQDGCOJ-UHFFFAOYSA-N	196.181	0.041	0	40	ACAB	
C=CC(=O)NC[C@@H]1CCCOC1	38045234	OHEJUSIKEOYRLA-QMMMGPOBSA-N	169.224	0.715	0	40	ACAB	
Cc1ccnc(NCCO)c1	39090924	RYIZUWRHJVYFRK-UHFFFAOYSA-N	152.197	0.794	0	40	ACAB	in-vitro
O=C1Nc2ccncc2C1=O	39184636	WXBCGJJPRSHDFX-UHFFFAOYSA-N	148.121	0.216	0	40	ACAB	
FCCO[C@@H]1CCNC1	42775869	JMKXTRKMPOAPAF-ZCFIWIBFSA-N	133.166	0.334	0	40	ACAB	
CCOC(=O)[C@H](CN)C1CCC1	59043966	GVLZJBKJVMDKIT-MRVPVSSYSA-N	171.240	0.925	0	40	ACAB	
CN[C@H](C(=O)O)c1ccncc1	70453173	ONXRSZJWGWLLKO-ZETCQYMHSA-N	166.180	0.427	0	40	ACAB	
Cn1nc(C(N)=O)cc1C(F)(F)F	72209489	BXAWGZZOOISDFA-UHFFFAOYSA-N	193.128	0.538	0	40	ACAB	
N[C@H](C[C@H]1CCCOC1)C(=O)O	82399744	CCXBKWDQBMMIAM-RNFRBKRXSA-N	173.212	0.215	0	40	ACAB	
CN1CCC[C@@]2(CCCN2)C1	82406928	FMORDJRXKBENEP-VIFPVBQESA-N	154.257	0.834	0	40	ACAB	
NCc1cncc(O)c1	83339432	LXMHSJKKDQCDKN-UHFFFAOYSA-N	124.143	0.246	0	40	ACAB	
C[C@H]1CNC[C@]2(CCO[C@H](C)C2)O1	83471514	ZVKOJCDGGWSBNL-KXUCPTDWSA-N	185.267	0.932	0	40	ACAB	in-vitro
Cc1cn2c(n1)[C@H](C)NCC2	84426672	WSQAMKNDJFEMNZ-ZETCQYMHSA-N	151.213	0.856	0	40	ACAB	
Cc1c(N)nnn1Cc1ccncc1	86491670	NVPQNZUNOQAIGC-UHFFFAOYSA-N	189.222	0.612	0	40	ACAB	
O=C(NC1COC1)C1CCCC1	87195943	FCJJEYCIZFOMHH-UHFFFAOYSA-N	169.224	0.692	0	40	ACAB	
Nc1nc2sccn2c1N	90588059	WBESVFNRHDMHBS-UHFFFAOYSA-N	154.198	0.560	0	40	ACAB	
Nc1cccn(C(F)F)c1=O	96024136	OVJFBQJIWRGUAH-UHFFFAOYSA-N	160.123	0.826	0	40	ACAB	in-vitro
C[C@H](O)C1(CN)CC1	96527013	TWEHHQLMJNJXOR-YFKPBYRVSA-N	115.176	0.106	0	40	ACAB	
CN1CC[C@H](c2cc(CCO)on2)C1	205701256	HGKIDVFKNQUMFJ-QMMMGPOBSA-N	196.250	0.629	0	40	ACAB	
CN1C(=O)CCCC[C@@H]2NCC[C@H]21	205702488	ASGKFLUKTONLJG-DTWKUNHWSA-N	182.267	0.749	0	40	ACAB	
CC(C)CNC(=O)N/C=C/C(=O)O	222693609	PREKOWKKUAVDLW-ONEGZZNKSA-N	186.211	0.540	0	40	ACAB	
C1CC1N[C@H]1CN2CC[C@H]1C2	256052113	LYRWGXYLUUFJQI-CBAPKCEASA-N	152.241	0.443	0	40	ACAB	
NC[C@H]1CCC[C@H]1N	1726311	SRGQQZYVZFJYHJ-PHDIDXHHSA-N	114.192	0.073	0	40	ACAB	
CC(C)NCCCC[C@H](N)C(=O)O	2392298	CBAWNLIZBXJSFS-QMMMGPOBSA-N	188.271	0.567	0	40	ACAB	in-vitro
CC(C)CNC(=O)c1c(N)cnn1C	2537238	RXNQYCAMQYXMIE-UHFFFAOYSA-N	196.254	0.388	0	40	ACAB	
CC(=O)[C@@H]1COC(C)(C)O1	5167033	VNEBKVJPKDAIIM-LURJTMIESA-N	144.170	0.727	0	40	ACAB	in-vitro
Nc1nc(C(=O)NC2CC2)cs1	11920150	GREWZVSADQDQQJ-UHFFFAOYSA-N	183.236	0.618	0	40	ACAB	
CC[C@@H](NC)C(=O)O	13346979	CQJAWZCYNRBZDL-SCSAIBSYSA-N	117.148	0.069	0	40	ACAB	biogenic,in-vitro
CCNCc1nnc(CC)o1	19089821	QLNBHJBPDCQEQQ-UHFFFAOYSA-N	155.201	0.742	0	40	ACAB	in-vitro
CC[C@@H](C)N1CCN(CCO)CC1	22786939	QCHFTLQCZUMQKJ-SNVBAGLBSA-N	186.299	0.395	0	40	ACAB	in-vitro
COc1c[nH]c(C=O)cc1=O	26423783	UVMABDMIQMSWRL-UHFFFAOYSA-N	153.137	0.196	0	40	ACAB	
C[C@@H]1C[C@@H]1C(=O)N1CCN(C)CC1	33018968	DNSBQAGOXBVOPU-BDAKNGLRSA-N	182.267	0.416	0	40	ACAB	
O=C(CO)c1ccccn1	34069399	BQQLUQRZQOODGQ-UHFFFAOYSA-N	137.138	0.257	0	40	ACAB	
Oc1nc2cnccc2o1	34769927	DCIHMFKXUPIFLL-UHFFFAOYSA-N	136.110	0.928	0	40	ACAB	
CCc1cc2c(c(=O)[nH]1)CNC2=O	35572401	RSBUABRFMGKECF-UHFFFAOYSA-N	178.191	0.181	0	40	ACAB	
CC(C)(O)[C@H]1CO1	36419572	GDUKJERMEWMMMD-SCSAIBSYSA-N	102.133	0.156	0	40	ACAB	
NC(=O)CCc1ccccc1N	37222732	OPESWHVXZZKOFO-UHFFFAOYSA-N	164.208	0.687	0	40	ACAB	
C[C@@](N)(C(N)=O)c1cccc(Cl)c1	37460089	RIOJSUAJIUTKBN-VIFPVBQESA-N	198.653	0.999	0	40	ACAB	in-vitro
O=C1CN(C2CCCC2)C(=O)N1	37475243	AGMIKCKKGCFDPH-UHFFFAOYSA-N	168.196	0.481	0	40	ACAB	in-vitro
CC(C)(NC1CC1)C(N)=O	37870315	IOERIXCDZMPEAB-UHFFFAOYSA-N	142.202	0.002	0	40	ACAB	
CC1=CCn2nncc21	39094860	IRGFXQHXUZTXMH-UHFFFAOYSA-N	121.143	0.695	0	40	ACAB	
CN(C)[C@@H](CO)c1cccnc1	41168045	OBIRRVBGIRVTSV-VIFPVBQESA-N	166.224	0.677	0	40	ACAB	
CCN(CC)C(=O)OCC(=O)O	43828310	ZAEQQPHMGPJPHJ-UHFFFAOYSA-N	175.184	0.549	0	40	ACAB	
Cn1nccc1[C@H]1CCCNC1	57214410	KFLUIGJBFHESJJ-QMMMGPOBSA-N	165.240	0.887	0	40	ACAB	in-vitro
NC(=O)[C@@H]1CNc2ccccc2C1	57218470	NYENCZIONJUOSQ-QMMMGPOBSA-N	176.219	0.756	0	40	ACAB	in-vitro
C[C@H]1CN[C@H](C(F)(F)F)CO1	72295216	FOMQMFRRIIWKGI-WHFBIAKZSA-N	169.146	0.926	0	40	ACAB	in-vitro
CC(C)[C@H]1CNC(=O)[C@H]1C(=O)O	75567779	ULAUZFBMDVOSRL-RITPCOANSA-N	171.196	0.089	0	40	ACAB	
O=C([C@H]1CCCNC1)n1ccnc1	82259445	QKQVOLHGGCTGMO-QMMMGPOBSA-N	179.223	0.523	0	40	ACAB	
O=C(O)[C@@H]1CC[C@@H](C2CC2)N1	82406732	WEMQMSRIIQQSGW-BQBZGAKWSA-N	155.197	0.602	0	40	ACAB	
NCc1cnc2nccn2c1	82840074	FJMLTMZYDHFBEY-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	in-vitro
CCn1cncc1C[C@@H](CN)C(=O)O	85183277	UYKZTIJVJYQGCB-ZETCQYMHSA-N	197.238	0.105	0	40	ACAB	
N[C@H](Cc1nnn[nH]1)c1ccccc1	95238820	NJCHTLZREFFVHT-MRVPVSSYSA-N	189.222	0.442	0	40	ACAB	
O=C1NC(=O)[C@]2(c3ccccc3)C[C@@H]12	100221468	GBKKVNBNBVUCIV-KWQFWETISA-N	187.198	0.601	0	40	ACAB	
O=CN/C=C/c1cc(O)ccc1O	100304497	SIHZWGODIRRSRA-ONEGZZNKSA-N	179.175	0.815	0	40	ACAB	in-vitro
CCSC[C@@H](C)NN	104572306	DLUJDBCUSDPZMU-RXMQYKEDSA-N	134.248	0.591	0	40	ACAB	
O=C(O)[C@]12CC[C@@H]1C2	104730485	URZGHXFWPDANHP-XINAWCOVSA-N	112.128	0.871	0	40	ACAB	
CN1CCC[C@@H]2NC[C@@H]21	148478125	LQHWPNBTKIXBNO-BQBZGAKWSA-N	126.203	0.052	0	40	ACAB	
COC(=O)[C@H]1C(=O)CCO[C@H]1C	231190580	IBIYLCSKIMLZCD-CAHLUQPWSA-N	172.180	0.154	0	40	ACAB	
CN1CC[C@H]2[C@H](C(=O)O)[C@@H]2C1	242554659	MRZXXVOLZJSEDN-QYNIQEEDSA-N	155.197	0.269	0	40	ACAB	
CCNC(=O)c1c(N)cnn1C(C)C	258173601	RXXMDCCKOKYFPU-UHFFFAOYSA-N	196.254	0.796	0	40	ACAB	
CC(=O)n1ccc(C(=O)O)n1	1084556	MSWPVRLFUKEAOW-UHFFFAOYSA-N	154.125	0.241	0	40	ACAB	
Cc1cc2ncc(C(N)=O)cn2n1	1391629	JAYAPPQABNWHQX-UHFFFAOYSA-N	176.179	0.137	0	40	ACAB	
CO[C@@H]1CCC[C@H](O)C1	1694396	ANRGBAYCAUTVKN-NKWVEPMBSA-N	130.187	0.936	0	40	ACAB	in-vitro
CNc1ncnc2n[nH]cc12	4353394	HXXBSUPHBFYSQW-UHFFFAOYSA-N	149.157	0.395	0	40	ACAB	in-vitro
CC(C)(C)[S@@](=O)CCO	5217491	FRVPNSQRZFCGDB-SECBINFHSA-N	150.243	0.526	0	40	ACAB	
CCN(CC)C(N)=S	5807536	CNLHIRFQKMVKPX-UHFFFAOYSA-N	132.232	0.572	0	40	ACAB	in-vitro
Cc1cc(OCCO)ccc1N	5930743	NWASPLRNFPQETR-UHFFFAOYSA-N	167.208	0.948	0	40	ACAB	
NC(=O)Cc1cn2ccccc2n1	6648204	MZRBUOJGSRDZII-UHFFFAOYSA-N	175.191	0.362	0	40	ACAB	
CCC(=O)Oc1c(C)n[nH]c1N	12359147	YLLVNRWLGNAEQV-UHFFFAOYSA-N	169.184	0.616	0	40	ACAB	
C/C=C/C=C\C(N)=O	15274137	JPXCVMIARYLSGU-IAROGAJJSA-N	111.144	0.604	0	40	ACAB	
CN1CC[C@@H]2NCC[C@@H]2C1	18505189	UFTKWLHJIFCQPP-SFYZADRCSA-N	140.230	0.300	0	40	ACAB	in-vitro
N[C@H]1CCCC[C@H]1N1CCOCC1	19278706	ZRAFIVNWDABKOL-VHSXEESVSA-N	184.283	0.589	0	40	ACAB	
N[C@@H](CC(=O)O)[C@@H]1CCCOC1	26896466	GRAWQBBFVHXKLG-RQJHMYQMSA-N	173.212	0.215	0	40	ACAB	
CC(=O)CSc1nccc(=O)[nH]1	32191293	RMXCAFQUMVZKDD-UHFFFAOYSA-N	184.220	0.451	0	40	ACAB	
O=S(=O)(O)c1ccc2c(c1)NCC2	34515776	SNRSKXDRZWSQKH-UHFFFAOYSA-N	199.231	0.901	0	40	ACAB	in-vitro
C=CC(=O)NCCc1ccccn1	36334246	VJLRKARWSMXSNQ-UHFFFAOYSA-N	176.219	0.926	0	40	ACAB	in-vitro
Cc1nc(S(N)(=O)=O)sc1C	39054048	DDYUBCSFQWPJOI-UHFFFAOYSA-N	192.265	0.407	0	40	ACAB	
C[C@@]1(C(=O)O)CC[C@@]1(C)C(=O)O	39641717	UAVBJCGFDYWJAG-YUMQZZPRSA-N	172.180	0.962	0	40	ACAB	
O[C@H]1CCN(CCC2CCNCC2)C1	42783390	GELMPGZBWGOERF-NSHDSACASA-N	198.310	0.443	0	40	ACAB	
CN(C)CCOc1cc(N)ccn1	43569627	VINYJNGGVYOFMO-UHFFFAOYSA-N	181.239	0.604	0	40	ACAB	in-vitro
OCc1ccc(N2CCNCC2)cc1	44063021	KIXOTMSDWREREV-UHFFFAOYSA-N	192.262	0.589	0	40	ACAB	
O[C@H]1CCN(c2nccnc2Cl)C1	61713300	AGRBRNICEGWJHR-LURJTMIESA-N	199.641	0.701	0	40	ACAB	
CCc1c(CO)nnn1CC	62297014	IFGPOYPGKVAMLU-UHFFFAOYSA-N	155.201	0.353	0	40	ACAB	
OC[C@H]1CCSC1	69985698	IJZYALNIAFIXNC-RXMQYKEDSA-N	118.201	0.732	0	40	ACAB	in-vitro
C[C@]1(C(=O)O)CCC[C@H]1N	75528987	XAKRNSMEFCXCML-VDTYLAMSSA-N	143.186	0.589	0	40	ACAB	in-vitro
O=C(O)c1csc(=O)[nH]1	77254078	OPOCUNROALQOCC-UHFFFAOYSA-N	145.139	0.135	0	40	ACAB	in-vitro
NCc1ccc2nccn2n1	82840052	QHUJFPISKLSRTF-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
Cc1cccc(CO)c1OCC(N)=O	95095179	ZRBBIEAIWGLSAK-UHFFFAOYSA-N	195.218	0.351	0	40	ACAB	
CO[C@H]1CO[C@]2(CCNC2)C1	96219930	AXROCBPZTIBPCS-HTQZYQBOSA-N	157.213	0.154	0	40	ACAB	
CS(=O)(=O)CC1(CO)CCCC1	96532083	CDZHGTKHSSANEY-UHFFFAOYSA-N	192.280	0.584	0	40	ACAB	
Cc1cc(N2CCC[C@@H](N)C2)n(C)n1	98095618	WLVMDEVHFRJOQE-SECBINFHSA-N	194.282	0.656	0	40	ACAB	in-vitro
Cc1cc(-c2ncc[nH]2)c(=O)[nH]n1	100595733	HMGTWWSRRNXXIS-UHFFFAOYSA-N	176.179	0.468	0	40	ACAB	
NN[C@@H]1CCCc2ncccc21	104565766	BOONFLXOAARKKJ-SECBINFHSA-N	163.224	0.922	0	40	ACAB	
NNc1cccc2[nH]c(=O)ccc12	144104345	UUDSIUBQZMHQJZ-UHFFFAOYSA-N	175.191	0.814	0	40	ACAB	
CC[C@H](O)CNC[C@H]1CCCNC1	216615882	ULJHHQKEXXEQEX-UWVGGRQHSA-N	186.299	0.347	0	40	ACAB	
CN(C)c1ccno1	238318531	UKOBZIYRPNNRMF-UHFFFAOYSA-N	112.132	0.741	0	40	ACAB	
CCOC(=O)[C@@H]1CCN[C@@H]2C[C@@H]21	258078538	VJNUXHILCQZALY-BWZBUEFSSA-N	169.224	0.548	0	40	ACAB	
Cc1cc(C(=O)N2CCC2)n(C)n1	307447813	QBBIYJSMPRIENI-UHFFFAOYSA-N	179.223	0.574	0	40	ACAB	
NCCn1ccc(-c2cccnc2)n1	409440721	OGYDFYSLWLFZRF-UHFFFAOYSA-N	188.234	0.904	0	40	ACAB	
Cc1cc(N[C@H]2CC[C@@H]2O)ncn1	585297486	FHHRWGAERAHVRR-YUMQZZPRSA-N	179.223	0.720	0	40	ACAB	
NC(=S)NNc1cccc(F)c1	1396307	LPGMSLYPRRFXDI-UHFFFAOYSA-N	185.227	0.986	0	40	ACAB	
Nc1nc(Cl)nc(Cl)c1N	1677683	VJVAQTIZGIIBCM-UHFFFAOYSA-N	179.010	0.948	0	40	ACAB	
CO[C@@H]1C(=O)C[C@H](OC)O[C@H]1C	5431157	KOQNSXZGLJKKNF-ARDNSNSESA-N	174.196	0.352	0	40	ACAB	
CC(C)CCN1C(=O)N[C@H](C)C1=O	8489052	CEHHIMFMAIPKGU-SSDOTTSWSA-N	184.239	0.973	0	40	ACAB	
O=C(NC1CC1)[C@@H]1CCCN1	11754363	CWWHDEBHSXGQHY-ZETCQYMHSA-N	154.213	0.017	0	40	ACAB	in-vitro
COC(=O)C(=O)CC(=O)C(C)C	12398512	ISJSONREVGCKRE-UHFFFAOYSA-N	172.180	0.344	0	40	ACAB	
Cc1cc(COCC(=O)O)n(C)n1	12398859	OIIHFONHCFBFQW-UHFFFAOYSA-N	184.195	0.330	0	40	ACAB	
Cc1cc2c(cc1N)NC(=O)CO2	12446796	YETQJBKKHIFDQY-UHFFFAOYSA-N	178.191	0.908	0	40	ACAB	
C[C@H]1CN(C(N)=O)C[C@@H](C)O1	22220270	QWCPQZIITWPWQE-OLQVQODUSA-N	158.201	0.174	0	40	ACAB	
CC(=O)N1CCc2c(ccc[n+]2[O-])C1	26460217	LWKFFBQDPGCFAX-UHFFFAOYSA-N	192.218	0.225	0	40	ACAB	
COc1cncc(C)n1	26673320	MYDVJLOKNIAHPH-UHFFFAOYSA-N	124.143	0.794	0	40	ACAB	endogenous,in-man
CSc1ncc(C=O)n1C	30678014	MAYWCNRSPBECQE-UHFFFAOYSA-N	156.210	0.955	0	40	ACAB	
NC(=O)[C@H]1OC12CCCCC2	32302875	WJPRRPOMCUPKMK-ZCFIWIBFSA-N	155.197	0.573	0	40	ACAB	
COC(=O)C1=C(O)C(=O)N(C(C)C)C1	35170741	NWBJYYDVVYPPEB-UHFFFAOYSA-N	199.206	0.222	0	40	ACAB	
CCCN[C@@H](C(=O)O)c1cnn(C)c1	37182047	NBISGEKHLYMXPF-MRVPVSSYSA-N	197.238	0.545	0	40	ACAB	biogenic
NCCOc1cccc(CO)c1	39089592	IQKCDTVFCXUQLM-UHFFFAOYSA-N	167.208	0.516	0	40	ACAB	
N[C@@H](CC(=O)O)C(F)F	39439655	OLFYIMZVBDNOOK-REOHCLBHSA-N	139.101	0.054	0	40	ACAB	
CC(C)O[C@@H]1CCNC1	42783047	IYKVTPKGWBIZFR-SSDOTTSWSA-N	129.203	0.773	0	40	ACAB	in-vitro
C[C@@H](O)CNC1CCC1	44480647	AXIOIFOROCMGMP-ZCFIWIBFSA-N	129.203	0.509	0	40	ACAB	
N[C@@H]1CCN(C(=O)c2ccncc2)C1	50228617	WXJSBXUTAKFEAK-SECBINFHSA-N	191.234	0.255	0	40	ACAB	in-vitro
N[C@@H]1CCN(C(=O)c2cccnc2)C1	50228625	KJVNTKMFHUJTAV-SECBINFHSA-N	191.234	0.255	0	40	ACAB	
O=C1NC[C@@H](c2ccccc2)C(=O)N1	61609507	VGXZFNLCZWMMFI-QMMMGPOBSA-N	190.202	0.610	0	40	ACAB	
C=CC(=O)N[C@@H]1CCCOC1	71013886	TUFRDESXTCEHSS-SSDOTTSWSA-N	155.197	0.468	0	40	ACAB	
CCCn1nccc1COCCN	72226668	CZULYPIOVKOUOZ-UHFFFAOYSA-N	183.255	0.768	0	40	ACAB	
Cn1nc2c(c1O)[C@H]1CC[C@@H](C2)N1	74305151	RENYOKZQMLUIFX-NTSWFWBYSA-N	179.223	0.475	0	40	ACAB	
O=Cc1cc2c(=O)[nH]ccc2o1	75545580	KJGUFTKAHLKJTJ-UHFFFAOYSA-N	163.132	0.934	0	40	ACAB	in-vitro
COC(=O)[C@H]1CNC[C@H](F)C1	79036314	JZZXXYACSDVNCG-PHDIDXHHSA-N	161.176	0.107	0	40	ACAB	
C[C@@H]1CO[C@H](C(F)(F)F)CN1	82681409	LUMNOIAAEIAHKT-UHNVWZDZSA-N	169.146	0.926	0	40	ACAB	in-vitro
Nc1nc(CC2CC2)no1	87580079	XDWYGCZGXQERBG-UHFFFAOYSA-N	139.158	0.604	0	40	ACAB	
C[C@H]1CCNC[C@H]1F	95218380	AJTJCPRPZUUJPS-NTSWFWBYSA-N	117.167	0.954	0	40	ACAB	in-vitro
Oc1cccc(C2(O)COC2)c1	95627024	FRSAKNMAOMQTQZ-UHFFFAOYSA-N	166.176	0.610	0	40	ACAB	
O[C@H](c1ccccn1)c1ncc[nH]1	96034514	OFBBGFDBSZQPJA-MRVPVSSYSA-N	175.191	0.886	0	40	ACAB	
Cc1cc(CN2CCCNCC2)n[nH]1	96523662	NSQSEWHQHSVIOE-UHFFFAOYSA-N	194.282	0.513	0	40	ACAB	
CCCc1cc(=O)n2ncnc2[nH]1	100123621	KZPRAIXAZRGXPX-UHFFFAOYSA-N	178.195	0.370	0	40	ACAB	in-vitro
CC(C)(O)Cn1cc(C(=O)O)cn1	114769531	HYGGFHHNYQJZIW-UHFFFAOYSA-N	184.195	0.352	0	40	ACAB	
CCCNc1cc(C(N)=O)n(C)n1	140204322	IWFLOFCIEJSYTA-UHFFFAOYSA-N	182.227	0.341	0	40	ACAB	
OC[C@@H]1C[C@@H]1[C@H]1CCOC1	250833123	JUDJYAKENOLQAP-BIIVOSGPSA-N	142.198	0.651	0	40	ACAB	
CCn1nc(N)cc1C(=O)NC(C)C	257870405	APEFVHOLKNJWIQ-UHFFFAOYSA-N	196.254	0.623	0	40	ACAB	
O=C1C[C@@H]2[C@H](C[C@@H]3O[C@H]32)O1	307085840	MUIDESAARNCREM-GZFNIDBVSA-N	140.138	0.089	0	40	ACAB	
CN(c1ncccn1)[C@@H]1CC[C@@]1(C)O	1776009720	YBUMXKWTBHAIBG-PSASIEDQSA-N	193.250	0.826	0	40	ACAB	
NCCC[P@](=O)(O)CCC(=O)O	2129388	KLYFSWRDIBOHEE-UHFFFAOYSA-N	195.155	0.080	0	40	ACAB	biogenic
O=C1CNC(=S)N1Cc1ccco1	2534815	OZBUFJLQIGRHCQ-UHFFFAOYSA-N	196.231	0.496	0	40	ACAB	in-vitro
O=C(O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1C(=O)O	3136878	FUBZERMWPMTSEB-SOSBWXJGSA-N	196.202	0.984	0	40	ACAB	
C[C@H]1CC[C@@H](O)[C@H](O)C1	4803804	GAASGTOOMWIDNB-RRKCRQDMSA-N	130.187	0.528	0	40	ACAB	
CC(=O)O[C@@H]1C=C[C@@H](O)C1	4976527	IJDYOKVVRXZCFD-RNFRBKRXSA-N	142.154	0.239	0	40	ACAB	
CC(=O)[C@]1(O)C[C@H](C)N(C)C[C@@H]1C	5730027	VARYFHQLQGDWFX-NRPADANISA-N	185.267	0.667	0	40	ACAB	
NC1=NC[C@@H](CN2CCCCC2)O1	8665650	XEIDVARRTALSIU-QMMMGPOBSA-N	183.255	0.186	0	40	ACAB	
Cc1ncc2c(=O)[nH]ccn12	17025298	UJEZHQVGEMWAET-UHFFFAOYSA-N	149.153	0.331	0	40	ACAB	
C[C@@H](N)CN(C)C1CCN(C)CC1	19256819	WXVBURNVHIQGNV-SECBINFHSA-N	185.315	0.360	0	40	ACAB	
NCCn1cnc2sccc2c1=O	19475662	RMFGOKHODWOEEE-UHFFFAOYSA-N	195.247	0.417	0	40	ACAB	
COC[C@@H](C)NC[C@H]1CCCO1	20041780	UFOVMOICFAMCBY-RKDXNWHRSA-N	173.256	0.790	0	40	ACAB	
CC[C@H]1C[C@@H](O)CCO1	38415678	MXUDKCAUJBPFFS-BQBZGAKWSA-N	130.187	0.936	0	40	ACAB	in-vitro
N[C@@H](CO)[C@@H](O)C1CCCCC1	39209136	DKAWCXNITOXQFI-IUCAKERBSA-N	173.256	0.247	0	40	ACAB	
COC(=O)C1(C(=O)OC)CCCC1	39253764	UJWFABKKWDZKCN-UHFFFAOYSA-N	186.207	0.893	0	40	ACAB	in-vitro
CC(=O)OC[C@@H]1CCNC1	42768270	MRRHCERDEJCGNH-SSDOTTSWSA-N	143.186	0.159	0	40	ACAB	in-vitro
O=C(OC[C@@H]1CCNC1)C1CC1	42769214	ASBCOKOKNJIWIP-SSDOTTSWSA-N	169.224	0.549	0	40	ACAB	
Cc1cc(CCN)n(C)n1	44397094	YAYKEPPKXZPQHX-UHFFFAOYSA-N	139.202	0.230	0	40	ACAB	
NC(=O)c1cnc(N)c(Cl)c1	47843777	SIFCEAQIQZCADG-UHFFFAOYSA-N	171.587	0.416	0	40	ACAB	in-vitro
CS(=O)(=O)[C@@H]1CCCC1=O	47844990	LMJFZVZRSUHVGT-ZCFIWIBFSA-N	162.210	0.153	0	40	ACAB	in-vitro
CCNC(=O)[C@H](C)NC(=O)[C@H]1C[C@@H]1C	48312579	ZVIRMKHGAISKOU-FXQIFTODSA-N	198.266	0.283	0	40	ACAB	
CN(c1ncccn1)[C@H]1CCNC1	70896875	VIKMWCQJSAZNAE-QMMMGPOBSA-N	178.239	0.275	0	40	ACAB	
Cc1c(O)ccc2c1C(=O)NC2	72115238	DMYHFZSFHVSUQC-UHFFFAOYSA-N	163.176	0.944	0	40	ACAB	
COC(=O)[C@H]1CC[C@@H](O)C1(C)C	72207074	RTLVMNUNRIGUDL-RNFRBKRXSA-N	172.224	0.957	0	40	ACAB	
CCN1CC[C@H]2CC[C@@H](C1)N2	72314505	LIWDBILSDMYGHH-BDAKNGLRSA-N	154.257	0.833	0	40	ACAB	in-vitro
CNC(=O)[C@@H](N)C1CCCCC1	77263904	YIFZDPYZBLEARM-QMMMGPOBSA-N	170.256	0.640	0	40	ACAB	
c1ncn(CC2CCOCC2)n1	82615472	NGBGQYDIQKRJAT-UHFFFAOYSA-N	167.212	0.705	0	40	ACAB	
CC1(C)C[C@@]2(CCO1)CC(=O)N2	82762556	RBWAHTZDSWNKDO-SECBINFHSA-N	169.224	0.834	0	40	ACAB	
Cc1ccn2c(C(=O)O)nnc2c1	84303085	WUWJMYIHIRWKIS-UHFFFAOYSA-N	177.163	0.736	0	40	ACAB	
CN(CC1CC1)C1CC(N)C1	87653290	SJXZWUVLKSKQLK-UHFFFAOYSA-N	154.257	0.818	0	40	ACAB	
COC(=O)c1cc([C@@H]2CCCN2)n[nH]1	96516151	ZMIUNCRGGSGNGX-LURJTMIESA-N	195.222	0.621	0	40	ACAB	
CN1Cc2c(n[nH]c2O)C1(C)C	107222797	DLHGRFWTUBXSRO-UHFFFAOYSA-N	167.212	0.796	0	40	ACAB	
O=c1cc(O)cnn1[C@@H]1CCCCO1	113227265	FYBANGAAMWXVEU-VIFPVBQESA-N	196.206	0.648	0	40	ACAB	
OC12CC(F)(C1)C2	216591676	IFHBWPQZDXMXPB-UHFFFAOYSA-N	102.108	0.623	0	40	ACAB	
C[C@H]1COc2c(CN)cnn2C1	217693543	UIZRCIZBNCMEQO-ZCFIWIBFSA-N	167.212	0.370	0	40	ACAB	
CC[C@@H](O)[C@@H](O)c1ccc(=O)oc1C	238276003	YJFDIJSXZSMWBG-SCZZXKLOSA-N	198.218	0.753	0	40	ACAB	biogenic,in-vitro
C[C@@H]1C[C@@](C)(N)C[C@H]1O	252516080	PZQMNVJWQFMTEI-FSDSQADBSA-N	129.203	0.495	0	40	ACAB	
N[C@]1(C(F)(F)F)CN2CC[C@H]1C2	256052763	OOAYSXQGNAXJJE-NTSWFWBYSA-N	180.173	0.582	0	40	ACAB	
Cc1cncc(N[C@H]2CC[C@@H]2O)n1	585298528	WTRDYLZIBNDESX-YUMQZZPRSA-N	179.223	0.720	0	40	ACAB	
CN1CC[C@@H](Oc2ncc(F)cn2)C1	585651435	MNQAIZUNFKLWRX-MRVPVSSYSA-N	197.213	0.699	0	40	ACAB	
NCC12CCC(CC1)CO2	685945691	IKVQJSYMPFEWBF-UHFFFAOYSA-N	141.214	0.904	0	40	ACAB	
N=C(N)Cn1cnc2ccccc21	1629588	IXHIONRUTYJFRM-UHFFFAOYSA-N	174.207	0.972	0	40	ACAB	in-vitro
CC(C)Nc1n[nH]c(=O)n1C(C)C	1652589	GHWBEQHKDWCYSR-UHFFFAOYSA-N	184.243	0.973	0	40	ACAB	
CCCCNC(=O)CCC(=O)O	1686349	MEQPSULBUGETDJ-UHFFFAOYSA-N	173.212	0.768	0	40	ACAB	
CC[C@@](C)(CC(=O)O)C(=O)O	2043257	FDYJJKHDNNVUDR-ZETCQYMHSA-N	160.169	0.962	0	40	ACAB	in-vitro
CSc1nnc([C@H](C)N)o1	5346175	FSIKREPGNVXLND-VKHMYHEASA-N	159.214	0.811	0	40	ACAB	
CC1(C)C[C@@]2(C)NCCN2C(=S)N1	6634210	CZRQBZCRPYXRLZ-VIFPVBQESA-N	199.323	0.665	0	40	ACAB	
COC(=O)[C@H](F)C(F)(F)OC	8698386	ZUTCBKKHRASHQP-VKHMYHEASA-N	172.102	0.737	0	40	ACAB	in-vitro
C[C@@H]1OC2(CCN(C)CC2)CC1=O	13741155	OODDNJQTVFMGCF-QMMMGPOBSA-N	183.251	0.829	0	40	ACAB	in-vivo
COc1nc(C)c(SC)c(=O)[nH]1	14982920	QGGWTXVPVGYCSX-UHFFFAOYSA-N	186.236	0.809	0	40	ACAB	
CCSCCOCCO	16693631	YGSGXWQOKGBZLH-UHFFFAOYSA-N	150.243	0.748	0	40	ACAB	
CCOC(=O)/C=C(\C)CO	17059894	GJPOQWCBISWQSP-GQCTYLIASA-N	144.170	0.488	0	40	ACAB	
CCC[C@H](C)NC(=O)CNC	19439198	TUPKTYVXSUNBDE-ZETCQYMHSA-N	158.245	0.511	0	40	ACAB	
OCc1[nH]nc2c1CCCC2	24731245	YDGUUCNXPYWJSQ-UHFFFAOYSA-N	152.197	0.781	0	40	ACAB	
CN1CC[C@@H](Oc2cnccn2)C1	26652420	UNXIPJPPJVAHQX-MRVPVSSYSA-N	179.223	0.560	0	40	ACAB	
N[C@@H](CC(=O)O)C1CCOCC1	26896399	LGOBVYUKERSQGZ-ZETCQYMHSA-N	173.212	0.215	0	40	ACAB	
COC[C@H](O)CNCc1ccccc1	26897424	RGOHKJXNUBPFJD-LLVKDONJSA-N	195.262	0.784	0	40	ACAB	
CC(C)CNC(=O)c1ccn(C)n1	28576735	VANKTXPAASGPOO-UHFFFAOYSA-N	181.239	0.806	0	40	ACAB	
CC(C)c1nn(CCO)cc1C(=O)O	32627594	QGAGCAGHWLJGQI-UHFFFAOYSA-N	198.222	0.697	0	40	ACAB	in-vitro
O=CN[C@@H](CC(=O)O)c1ccccc1	34374899	FHCPDHZTKQFWKO-VIFPVBQESA-N	193.202	0.948	0	40	ACAB	
O=C1OC[C@@H]2C[C@H]12	34545539	PNEPXIIVGHYESL-IMJSIDKUSA-N	98.101	0.179	0	40	ACAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)C(=O)O	35320664	UNYPMGDBBLOLHV-RNFRBKRXSA-N	185.223	0.861	0	40	ACAB	in-vitro
Cc1cc(C)nc(-n2nccc2N)n1	37245375	ADTCQYGRFJTRLR-UHFFFAOYSA-N	189.222	0.861	0	40	ACAB	in-vitro
CC1(C)[C@@H](C(=O)O)C[C@H]1N	39083120	HEVNTZPOSTVEDU-RFZPGFLSSA-N	143.186	0.444	0	40	ACAB	
CCOC(=O)[C@@H]1CCC(=S)N1	39116181	MKXRCPKGURCHRF-YFKPBYRVSA-N	173.237	0.629	0	40	ACAB	
CC(C)(C)[C@]1(C)NC(=O)NC1=O	39596442	TUBFMGXJOMJBBS-MRVPVSSYSA-N	170.212	0.631	0	40	ACAB	in-vitro
Nc1nc2cccc(F)c2n1CCO	75947291	DNDOAODZSJFCDF-UHFFFAOYSA-N	195.197	0.750	0	40	ACAB	
OCCC1(O)CCC1	79064223	NDCSWRUDYCYSHC-UHFFFAOYSA-N	116.160	0.284	0	40	ACAB	
CN(C1CC1)C1CCN(CCN)CC1	79419058	RCAFFRLAGWDYDJ-UHFFFAOYSA-N	197.326	0.504	0	40	ACAB	
Cn1ccnc1[C@H]1CCNC1	82841085	WGKTZHNTSOLEDU-ZETCQYMHSA-N	151.213	0.497	0	40	ACAB	in-vitro
Cc1cc(N)n2ncc(C)c2n1	84427514	YLXYWZRICGBOMT-UHFFFAOYSA-N	162.196	0.928	0	40	ACAB	
N[C@H](CO)c1ccc(F)cn1	85224042	KVIOOLOPFBRQCT-ZCFIWIBFSA-N	156.160	0.213	0	40	ACAB	
O=C(O)[C@H]1C[C@@H]2CCC[C@H](C1)NC2=O	85399493	BCWBCPVTLOQGTO-BIIVOSGPSA-N	197.234	0.766	0	40	ACAB	
COC[C@@]1(C)C[C@@H]1CO	88158582	YGVIKDZRWZDGBD-RNFRBKRXSA-N	130.187	0.651	0	40	ACAB	
CCc1nnc(C=O)[nH]1	95756743	FQKAAHZMBZIOFY-UHFFFAOYSA-N	125.131	0.180	0	40	ACAB	
Cc1ccc(NN)c(C(=O)O)c1	96570061	VZYAAITZLIJNRH-UHFFFAOYSA-N	166.180	0.979	0	40	ACAB	
COc1cccc2c1NC(=O)[C@@H]2N	104839859	BMGJTVSVNIIPMF-SSDOTTSWSA-N	178.191	0.647	0	40	ACAB	
CC(C)Cn1ccc(C(N)=O)n1	166444284	QFFIYWGZEWCNGK-UHFFFAOYSA-N	167.212	0.638	0	40	ACAB	
OC[C@@]12CCCN[C@@H]1C2	215122522	NCGFPSOATNGHCR-RQJHMYQMSA-N	127.187	0.121	0	40	ACAB	
Nc1ccc2nn(CC(=O)O)nc2c1	218253314	MCYKJWXQNUVRLJ-UHFFFAOYSA-N	192.178	0.098	0	40	ACAB	
Cc1cc(N)nn1C[C@H](C)C(=O)O	238854947	PTSYFNAEMGRXFD-YFKPBYRVSA-N	183.211	0.494	0	40	ACAB	
COCc1cnc2n1CCN[C@H]2C	306124818	CAGGCIGZVMVKQB-ZETCQYMHSA-N	181.239	0.694	0	40	ACAB	
N[C@@H]1COC[C@@H]1Oc1nccs1	585650511	AQAFFNGBGVLFQT-RITPCOANSA-N	186.236	0.248	0	40	ACAB	
O=C1O[C@@H]2CCC[C@@H]1O2	1686314	FDTQYEHORIQWRC-CRCLSJGQSA-N	128.127	0.438	0	40	ACAB	
O=C(O)[C@@H]1CNC[C@H]1c1ccccn1	4222938	PINZELCBMJAACE-HTQZYQBOSA-N	192.218	0.469	0	40	ACAB	
CN1C(=O)N(C)C2(CCCC2)C1=O	4962163	YRCOAQOCUVXWRU-UHFFFAOYSA-N	182.223	0.823	0	40	ACAB	
Oc1noc2ncccc12	5636149	VHMSVJIBCHFSKU-UHFFFAOYSA-N	136.110	0.928	0	40	ACAB	
Nc1cc(Cl)ccc1-n1cnnn1	6329744	UZPPFCNITSEALV-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	in-vitro
Cc1c(N)c2c([nH]c1=O)CCC2	8614575	PSTOBDGUBPPQBF-UHFFFAOYSA-N	164.208	0.754	0	40	ACAB	
Nc1nc(-c2cccc(O)c2)n[nH]1	19268683	FETXSZOIIOLCFI-UHFFFAOYSA-N	176.179	0.760	0	40	ACAB	
C[C@@H](N)c1cnco1	20417893	GOADWLCEMFNDHJ-SCSAIBSYSA-N	112.132	0.694	0	40	ACAB	in-vitro
Cc1nnc2n1[C@@H](C(=O)O)CC2	34075727	PCTUHZHKVNSBPJ-RXMQYKEDSA-N	167.168	0.158	0	40	ACAB	
COC(=O)[C@@H]1N[C@H]1c1ccccc1	34589290	FCVUIWBWIUKGDX-DTWKUNHWSA-N	177.203	0.873	0	40	ACAB	
NC(=O)OC[C@@H](N)Cc1ccccc1	34836735	UCTRAOBQFUDCSR-VIFPVBQESA-N	194.234	0.652	0	40	ACAB	
CC(C)[C@H]1CN(C)C(=O)CN1	35270135	ZSUXNBDTPTYTOJ-SSDOTTSWSA-N	156.229	0.073	0	40	ACAB	
CCOCCN[C@H](C)CC(=O)OC	36229382	KFBXAKOPXKWDEK-MRVPVSSYSA-N	189.255	0.564	0	40	ACAB	
CCN[C@@H](C(=O)O)c1cnn(C)c1	37181197	ZXNQWGDDXPCIFG-SSDOTTSWSA-N	183.211	0.155	0	40	ACAB	
C[C@](O)(C(=O)O)c1ccccn1	40733697	GKVMFWFWNOKWOB-MRVPVSSYSA-N	167.164	0.374	0	40	ACAB	in-vitro
C1CN(CCOCC2CC2)CCN1	43500435	YACIREMDQZDGHX-UHFFFAOYSA-N	184.283	0.318	0	40	ACAB	
CN[C@@H]1CCCN(C(C)=O)C1	53202132	XIPZWJPXKJSHHA-MRVPVSSYSA-N	156.229	0.217	0	40	ACAB	
C[C@@H]1C[C@@H](N2CCC(O)CC2)C(=O)O1	58357759	QFBNLRITOPCPCA-VXNVDRBHSA-N	199.250	0.147	0	40	ACAB	
CCc1nc2n(n1)C[C@H](N)CC2	68587417	PJYAFOPPECXXAT-ZCFIWIBFSA-N	166.228	0.114	0	40	ACAB	in-vitro
Cn1cc([C@H]2CCCCN2)nn1	82852375	ZUXIXDZSVNKDBQ-SSDOTTSWSA-N	166.228	0.630	0	40	ACAB	
Nc1cnn(CCF)c1	87775416	QYDRCDBDMYJZQQ-UHFFFAOYSA-N	129.138	0.435	0	40	ACAB	
c1csc(N2C[C@@H]3CNC[C@H]3C2)n1	88287403	NHVKJXZNCUGPOF-YUMQZZPRSA-N	195.291	0.799	0	40	ACAB	
O=C1CNCC2(CCCC2)N1	95642585	VFJZRCKRTHTEAR-UHFFFAOYSA-N	154.213	0.019	0	40	ACAB	
CC[C@H](C(C)=O)S(C)(=O)=O	96518056	UHZSZUOVOHBLTL-ZCFIWIBFSA-N	164.226	0.399	0	40	ACAB	
O=C(O)[C@H]1[C@@H]2CCC[C@H]1CNC2	100638575	VLRYOFORWCUUGY-JIGDXULJSA-N	169.224	0.707	0	40	ACAB	
C[C@]12C[C@@H]3C[C@@H]1[C@H](C(=O)O2)[C@@H]3C(=O)O	104104181	QVHHCDSVUXLADY-BHBZPANOSA-N	196.202	0.659	0	40	ACAB	
O[C@H]1C[C@H]2[C@@H]3C[C@@H]4[C@H]([C@@H](O)C[C@@H]42)[C@@H]13	104264659	SGJHAJIYHXLQSR-YWCMRDCJSA-N	180.247	0.630	0	40	ACAB	
CC(C)[C@@H]1C[C@H](O)CN1C	114789168	WQJPWWJGZCMHAK-YUMQZZPRSA-N	143.230	0.707	0	40	ACAB	
NCCCN1CCCC(=O)C1	199542561	NBSTYJBZSVHCJN-UHFFFAOYSA-N	156.229	0.000	0	40	ACAB	
NC[C@H]1[C@H]2CC[C@H]1[C@@H](O)C2	242750501	ZOWGYSSQUAALKE-YWIQKCBGSA-N	141.214	0.352	0	40	ACAB	
Cc1cnn([C@H]2COC[C@H]2O)c1	306206038	ZQMIALXBGSALGX-JGVFFNPUSA-N	168.196	0.124	0	40	ACAB	
CC(C)n1cc(C(=O)N(C)C)c(N)n1	1548919240	KZZBAYDZNUTONQ-UHFFFAOYSA-N	196.254	0.748	0	40	ACAB	
Cc1nc(N)c(C(=O)O)nc1C	254776	PSXTUQVQRMXQNR-UHFFFAOYSA-N	167.168	0.374	0	40	ACAB	
CC(C)C[C@@H](N)[C@@H](O)CC(=O)O	2598921	DFVFTMTWCUHJBL-RQJHMYQMSA-N	175.228	0.195	0	40	ACAB	
O[C@@H]1[C@H](O)CCCC[C@H]2C[C@H]21	5189024	ULNNZEANMWYKES-KDXUFGMBSA-N	156.225	0.918	0	40	ACAB	
COc1ccccc1OC(CO)CO	5734379	DTADPBLDQSWASV-UHFFFAOYSA-N	198.218	0.427	0	40	ACAB	in-vitro
CCN(CC)C1=CC(=O)O[C@@H]1OC	5767454	BTVGYYNHLQSFSU-VIFPVBQESA-N	185.223	0.741	0	40	ACAB	
CC[C@@H](C)[C@H](N)C(=O)NC(C)C	11959177	VCUPSOZUSVGUIK-SFYZADRCSA-N	172.272	0.884	0	40	ACAB	
C[C@@H](N)Cc1ccc(O)cc1O	19266590	ZMGCGQOEKJYTNS-ZCFIWIBFSA-N	167.208	0.988	0	40	ACAB	
O=C(NC[C@H]1CCCO1)[C@@H]1CCCN1	19411894	CUHRZWVIZJBHKD-BDAKNGLRSA-N	198.266	0.034	0	40	ACAB	
C[C@@H](NCCO)c1ccccn1	20597079	MFOSOMGHCOWFFB-MRVPVSSYSA-N	166.224	0.725	0	40	ACAB	
Cc1[nH]c(=O)ccc1C(=O)O	26459952	AHBQPFRWFDTJNE-UHFFFAOYSA-N	153.137	0.382	0	40	ACAB	in-vitro
Nc1ccccc1[S@](=O)O	31947188	BNXASZRTKKGHNG-UHFFFAOYSA-N	157.194	0.849	0	40	ACAB	
Cc1cc(N)n(-c2ncccn2)n1	35206562	NBTODGHAMDDPDX-UHFFFAOYSA-N	175.195	0.553	0	40	ACAB	in-vitro
CC(C)(C)S(=O)(=O)CCN	35319995	SGVFERHFXXLUCB-UHFFFAOYSA-N	165.258	0.158	0	40	ACAB	in-vitro
NC(=O)c1cc(N)cs1	39064093	MSKYWDFCQPQTFZ-UHFFFAOYSA-N	142.183	0.429	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)N1CCN=C(N)C1	39084662	AQYJBWNCDKSQJH-UHFFFAOYSA-N	199.254	0.594	0	40	ACAB	
CONC1CC1	40448586	LWDPMXFZVKVKGZ-UHFFFAOYSA-N	87.122	0.300	0	40	ACAB	
CN(C)C(=O)CCCn1ccc(N)n1	43453321	PFWCDVKDFGCVGU-UHFFFAOYSA-N	196.254	0.334	0	40	ACAB	in-vitro
c1cc(CO[C@H]2CCNC2)ccn1	51782359	HYLCAZBXNHYCSI-JTQLQIEISA-N	178.235	0.960	0	40	ACAB	
c1cnnc(N2CCCNCC2)c1	52815368	WUSMFRZBCSILTC-UHFFFAOYSA-N	178.239	0.276	0	40	ACAB	in-vitro
Cn1cc(N)c(N2CCCCC2)n1	72339714	AGSABRJWZQWJIL-UHFFFAOYSA-N	180.255	0.993	0	40	ACAB	
NCc1cnc2ccnn2c1	82617847	ZKSDCLIYOIEAQE-UHFFFAOYSA-N	148.169	0.188	0	40	ACAB	
Cc1cn(C)nc1CN	82848128	AXACLKOUNGBFMU-UHFFFAOYSA-N	125.175	0.187	0	40	ACAB	
CCC[C@H]1CNC(=O)NC1=O	83603136	UEBGVWSWGQQLDN-YFKPBYRVSA-N	156.185	0.242	0	40	ACAB	
O=C(O)C1C[C@@H]2CC[C@H](C1)N2	84310660	VVZNPWRETVLXPA-DGUCWDHESA-N	155.197	0.602	0	40	ACAB	
O=C1OCC[C@]12CCCNC2	95080207	BKRAWQQXRQMLTH-QMMMGPOBSA-N	155.197	0.303	0	40	ACAB	
COCCn1cc(N)c(C)n1	95094082	VMVMLAPJMPSWAT-UHFFFAOYSA-N	155.201	0.420	0	40	ACAB	
CCCCN1CCN(C[C@H](C)N)CC1	96523931	GXONJZCVADESOI-NSHDSACASA-N	199.342	0.751	0	40	ACAB	
CCOC(=O)/C=C(\N)C1CC1	100218104	SJAOFPHBAYOIAX-ALCCZGGFSA-N	155.197	0.802	0	40	ACAB	
CCN1[C@@H]2CC[C@@H]1CC(O)C2	100716270	CMXKEGDSJNYTGE-HTQZYQBOSA-N	155.241	0.994	0	40	ACAB	
CN1CCN=C1[C@@H]1CCCNC1	108265106	IAGBGZPMQPIHPQ-MRVPVSSYSA-N	167.256	0.330	0	40	ACAB	
CN(CC1CNC1)C(=O)C(C)(C)C	214020811	LSDNSVXNIMADHZ-UHFFFAOYSA-N	184.283	0.710	0	40	ACAB	
C[C@@]12CC[C@H](N)[C@H](C1)C(=O)N2	225796728	BXTJIJXBUCTPAU-VMHSAVOQSA-N	154.213	0.002	0	40	ACAB	
CC(C)C(=O)N1C[C@H]2[C@H](CN)[C@H]2C1	248147835	FNMHSIVIXGOQFM-PSVAKVPMSA-N	182.267	0.306	0	40	ACAB	
CO[C@H]1C[C@H]2C[C@H]1CN2	259162384	HNRZEOUXLBPXDA-XVMARJQXSA-N	127.187	0.383	0	40	ACAB	
COCCOCCNC1CSC1	388517293	VANZCOPRKWJHAG-UHFFFAOYSA-N	191.296	0.354	0	40	ACAB	
OC[C@H]1CNC[C@@H]1c1ccncc1	409424261	XUIHMKCQNODABT-NXEZZACHSA-N	178.235	0.377	0	40	ACAB	
CN(c1ncccn1)[C@@H]1CCC[C@@H]1O	709626546	LRQFMNOOFUHQKV-BDAKNGLRSA-N	193.250	0.826	0	40	ACAB	
CNc1ncc(C=O)cn1	4992768	FYDLRGFOAYUXIT-UHFFFAOYSA-N	137.142	0.331	0	40	ACAB	
O=Cc1ccc2c(c1)[C@H](O)NC(=O)O2	5706906	XGQNCIBIEKALCU-QMMMGPOBSA-N	193.158	0.592	0	40	ACAB	
N[C@@H]1Cc2ccc(F)cc2[C@H]1O	8699394	YEYGYDHGDIVDQK-RKDXNWHRSA-N	167.183	0.743	0	40	ACAB	
C[C@H](CN)C1CC1	19726214	RQUOMUYKVVAWSQ-RXMQYKEDSA-N	99.177	0.991	0	40	ACAB	
CN(CCCN)c1ccccn1	19834401	BYNUACNSLSSKPU-UHFFFAOYSA-N	165.240	0.867	0	40	ACAB	in-vitro
O=C(O)Cc1cnco1	20417413	QAKWBLBIYHZRIY-UHFFFAOYSA-N	127.099	0.302	0	40	ACAB	
CC(C)N1CCS(=O)(=O)CC1	20421246	SBGPTVPFOZMRNV-UHFFFAOYSA-N	177.269	0.125	0	40	ACAB	
CN(C)C(=O)C[C@@H]1C=CCOC1	22002571	IULYYHZZVGDXPB-QMMMGPOBSA-N	169.224	0.667	0	40	ACAB	
COC(=O)CS(=O)(=O)C(C)(C)C	35319946	WCUZWGQTUBKTIO-UHFFFAOYSA-N	194.252	0.373	0	40	ACAB	in-vitro
C[C@@H](N)C[C@@H]1CCCO1	37466620	ZBYJKUGXJVDDGE-RQJHMYQMSA-N	129.203	0.903	0	40	ACAB	in-vitro
CC(C)NC(=O)CCNC1CC1	37478029	UHHQDEVROOLHSF-UHFFFAOYSA-N	170.256	0.653	0	40	ACAB	
CCCCC[C@H](O)[C@H](O)C(=O)O	39233632	HSOWPFQKRRJHNS-BQBZGAKWSA-N	176.212	0.373	0	40	ACAB	biogenic,in-vitro
Clc1ccc(-n2cnnn2)nn1	40163943	JHYKDZBYDDXXGD-UHFFFAOYSA-N	182.574	0.106	0	40	ACAB	
CN1CCC[C@@H]1CNC1CC1	53649295	YAVLGDHKFWIHRG-SECBINFHSA-N	154.257	0.833	0	40	ACAB	
CC[C@H](C)C(=O)N1CCNC[C@H]1C	54370471	JLACYMRWSOHMTC-DTWKUNHWSA-N	184.283	0.853	0	40	ACAB	
COCC(=O)N[C@@H](C)c1cccnc1	69445100	KBTWDXBTCAHYQB-QMMMGPOBSA-N	194.234	0.905	0	40	ACAB	
CC(C)Cn1nnc(C(=O)O)c1N	72221064	ZSAKLQRWMZYHAA-UHFFFAOYSA-N	184.199	0.215	0	40	ACAB	
COC(=O)c1cnc(N)nc1Cl	72233272	DDAVZTVPPOWERS-UHFFFAOYSA-N	187.586	0.499	0	40	ACAB	
N[C@H]1CCO[C@]2(CCSC2)C1	82163907	ICDSYTUJXHDOSO-JGVFFNPUSA-N	173.281	1.000	0	40	ACAB	in-vitro
Cn1c(=O)n(C)c2c(CN)cccc21	82896227	OTBSBCPRVDHUKZ-UHFFFAOYSA-N	191.234	0.336	0	40	ACAB	
CN[C@H](CC(=O)O)C(F)(F)F	84332017	QHBFKMXVSQCEKS-GSVOUGTGSA-N	171.118	0.611	0	40	ACAB	
CC(C)c1cc(=O)n(C)[nH]1	101336115	XTUVMCCXEFVKEU-UHFFFAOYSA-N	140.186	0.837	0	40	ACAB	
COC(=O)[C@@H]1[C@@H]2CC[C@@H]1CC2=O	196551089	KXQJZHQSNZGYQM-JKMUOGBPSA-N	168.192	0.775	0	40	ACAB	
NC[C@H]1CCCN(CC2CC2)C1=O	217539437	YPYYHSKNKCRTNU-SECBINFHSA-N	182.267	0.594	0	40	ACAB	
COc1ccc(/C=C/C(N)=O)cc1N	226345721	IRGKBNYUDNRAFF-HWKANZROSA-N	192.218	0.776	0	40	ACAB	
CNNc1cnc2c(c1)CCCN2	228904378	IRHGNJXPQSIOGL-UHFFFAOYSA-N	178.239	0.986	0	40	ACAB	
CCCN1C(=O)C[C@H](C(=O)O)[C@@H]1C	259397352	MBUUPPMGKNEOOA-BQBZGAKWSA-N	185.223	0.718	0	40	ACAB	
NC(=O)[C@H]1CCc2cnoc2C1	575425610	UMFRWXAORGZSJH-YFKPBYRVSA-N	166.180	0.265	0	40	ACAB	
O=C(O)c1cncc(C(=O)O)c1O	331523	MIGJBQCGWITVNV-UHFFFAOYSA-N	183.119	0.184	0	40	ACAB	
N=C(N)NCCCOc1ccccc1	1699655	UEIBTMGAIXZRBV-UHFFFAOYSA-N	193.250	0.939	0	40	ACAB	in-man
CCC[C@@](C)(NC(C)=O)C(=O)O	2048393	GWGRQGJYNHHOKW-MRVPVSSYSA-N	173.212	0.766	0	40	ACAB	
O=[P@]1(O)CCC[P@](=O)(O)C1	3165043	MFWZNLBMGFWZQY-UHFFFAOYSA-N	184.068	0.888	0	40	ACAB	
O[C@@H]1C=C[C@@H](O)CC1	3860565	FDODVZVWGKVMBO-PHDIDXHHSA-N	114.144	0.058	0	40	ACAB	in-vitro
COCCOCCN(C)C	5509036	QMLHYLGVIZZSLC-UHFFFAOYSA-N	147.218	0.211	0	40	ACAB	
CC[C@@H](C)NS(=O)(=O)CC	6116798	IEWCLTGXGCAPBB-ZCFIWIBFSA-N	165.258	0.724	0	40	ACAB	
CCOc1ccc(C(N)=O)cc1N	9239589	LWEZLPOWMCXJMG-UHFFFAOYSA-N	180.207	0.766	0	40	ACAB	
Cc1ccc(NCCN)nc1	10381467	FSANRKUMJZHZDS-UHFFFAOYSA-N	151.213	0.761	0	40	ACAB	
COC(=O)[C@H]1CNC[C@H]1C(F)(F)F	22200437	PKIKQIJAGVYORC-CRCLSJGQSA-N	197.156	0.557	0	40	ACAB	
CNC1(CN2CCCC2)CCOCC1	22927817	QJDWQVFHADGEPI-UHFFFAOYSA-N	198.310	0.851	0	40	ACAB	
CC[C@@H]1CN[C@H](CC)CN1	32219264	JIAOVIBEPXQRNK-HTQZYQBOSA-N	142.246	0.736	0	40	ACAB	in-vitro
COC(=O)[C@H]1C[C@H]2CC[C@@H]1NC2	34354610	ZIUUUKKAMFKVCY-CSMHCCOUSA-N	169.224	0.548	0	40	ACAB	
CC[C@@H](O)CN1CCC(N)CC1	37688252	ZPDWBRRPHYDKFH-SECBINFHSA-N	172.272	0.180	0	40	ACAB	in-vitro
CC(F)(F)C[C@H](N)C(=O)O	39057644	HNZGXYVBLJPLTD-VKHMYHEASA-N	153.128	0.444	0	40	ACAB	
CCOC(=O)c1c(C)nc(N)nc1C	39082886	IJOKURAJOZHAPR-UHFFFAOYSA-N	195.222	0.852	0	40	ACAB	
Cc1nc(CN2CCC[C@@H](N)C2)no1	41029922	KMPWQEFTHIBTNR-MRVPVSSYSA-N	196.254	0.301	0	40	ACAB	
NCCc1n[nH]c(C2CC2)n1	41058766	DLVUEWDMHXYYAO-UHFFFAOYSA-N	152.201	0.183	0	40	ACAB	
CC(=O)N[C@H]1c2ccccc2C[C@H]1O	42189480	XDFQDTUZWKSCIR-MNOVXSKESA-N	191.230	0.781	0	40	ACAB	in-vitro
Cc1ncc(CN2CC[C@@H](N)C2)s1	49533887	WZXLIAXUSXEUBC-MRVPVSSYSA-N	197.307	0.985	0	40	ACAB	
CN(C)C(=O)[C@@H](CN)c1ccccc1	61610965	JVBUGQVYMKHASD-JTQLQIEISA-N	192.262	0.817	0	40	ACAB	in-vitro
Cc1ccc([C@@H]2C[C@]2(N)C(=O)O)o1	62713305	SNGCERIPRMFZBM-IMTBSYHQSA-N	181.191	0.857	0	40	ACAB	
NC(=O)c1cccc(-n2cnnc2)c1	70461698	WGFDXFCNBFXMNN-UHFFFAOYSA-N	188.190	0.366	0	40	ACAB	
CN[C@@]1(CO)CC[C@@H](C)C1	70645182	BWVIEJUDHDGMIB-SFYZADRCSA-N	143.230	0.757	0	40	ACAB	in-vitro
NC[C@@H]1CC[C@@H](C(F)(F)F)N1	71372631	ZZYQFRTWAYDKCV-WHFBIAKZSA-N	168.162	0.628	0	40	ACAB	
CN1CCC[C@H]2CNCC[C@@H]21	78210760	KAWCNZLKKVCXSN-IUCAKERBSA-N	154.257	0.690	0	40	ACAB	in-vitro
CC[C@@H]1CNC[C@]2(CCOC2)O1	83472543	CDYCWZNLDCNPTB-BDAKNGLRSA-N	171.240	0.544	0	40	ACAB	in-vitro
COC(=O)[C@H]1CCNC[C@@H]1C	95883725	BSPJTLUXMCHYGU-BQBZGAKWSA-N	157.213	0.405	0	40	ACAB	
CN(C)[C@@H]1CCN(C)[C@@H](C(=O)O)C1	107173054	RTRTYUZHCJQRMQ-HTQZYQBOSA-N	186.255	0.095	0	40	ACAB	
CCn1ncc2c1CC[C@@H](CN)C2	219561938	NRWLAYIDDCRWNW-MRVPVSSYSA-N	179.267	0.967	0	40	ACAB	
CC(=O)N1C[C@@H]2C[C@]1(C)CCC2=O	225797248	NXQUOPOFVUNHAN-WPRPVWTQSA-N	181.235	0.976	0	40	ACAB	
OCc1cn(C[C@H]2CCCO2)cn1	236506838	ILXPNHRJQYFPKV-SECBINFHSA-N	182.223	0.554	0	40	ACAB	
CCn1nc(C)cc1[C@H](O)CCO	242464035	DTLKCWJKVCRKIF-SECBINFHSA-N	184.239	0.627	0	40	ACAB	
O=C(O)[C@H]1C[C@H]2C[C@H]1CC21OCCO1	306341825	DXKWEZPXWREZFD-RNJXMRFFSA-N	198.218	0.860	0	40	ACAB	
CC1(C)[C@@H](N)C[C@@]1(C)O	404845025	PVHDDOZUEQJZPH-CAHLUQPWSA-N	129.203	0.495	0	40	ACAB	
c1nc(CN2CCCC2)no1	575604396	ZZXIUXDQXGYVQN-UHFFFAOYSA-N	153.185	0.665	0	40	ACAB	
CC[C@]1(C)OC[C@@H]1N	953001994	UMYKYTWSZNTXIQ-WDSKDSINSA-N	115.176	0.513	0	40	ACAB	
CC(C)[C@@H](N)P(=O)(O)O	1707644	DGSLPJDIFKVSIB-BYPYZUCNSA-N	153.118	0.105	0	40	ACAB	
COC(=O)[C@H]1[C@@H]2CCCC[C@H]1C(=O)O2	1709087	QNGYNLNQBVPUBQ-GJMOJQLCSA-N	198.218	0.891	0	40	ACAB	
O=C(O)[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)O	3136875	FUBZERMWPMTSEB-KVFPUHGPSA-N	196.202	0.984	0	40	ACAB	
O=C(O)C(F)(F)F	3860798	DTQVDTLACAAQTR-UHFFFAOYSA-N	114.022	0.633	0	40	ACAB	in-man
N[C@H]1[C@@H](O)C[C@H]2CCCC[C@@H]21	4202533	WLWLJSCPMJUGAL-RYPBNFRJSA-N	155.241	0.885	0	40	ACAB	
NC(=O)[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]21	4990955	VNELTPNAGLOGGS-RRKCRQDMSA-N	183.207	0.204	0	40	ACAB	
Cc1cccn1CCN	5885720	ANGBOGQCHZMPSA-UHFFFAOYSA-N	124.187	0.755	0	40	ACAB	
COCCn1c(C)cc(O)cc1=O	6059690	JFVRIWBAXGSAAX-UHFFFAOYSA-N	183.207	0.509	0	40	ACAB	
OCCc1ccc(O)cc1O	13340461	YPNXUPUGKABEQS-UHFFFAOYSA-N	154.165	0.633	0	40	ACAB	biogenic,in-vitro
CCC[C@@H](C)[C@@H](N)C(=O)O	13355121	KWSUGULOZFMUDH-PHDIDXHHSA-N	145.202	0.835	0	40	ACAB	in-vitro
CC(=O)c1cccc(OCC(N)=O)c1	19486878	JLAJIYRKJDFHSG-UHFFFAOYSA-N	193.202	0.753	0	40	ACAB	
Cc1ccnc([C@H]2COCCN2)n1	19686709	HUNQCLSCUREBLH-MRVPVSSYSA-N	179.223	0.446	0	40	ACAB	
Cn1ccnc1F	22001040	RCDNIOXZELJKBA-UHFFFAOYSA-N	100.096	0.559	0	40	ACAB	
OCc1n[nH]c2cccnc12	24738530	XGVJESDKPPONGY-UHFFFAOYSA-N	149.153	0.450	0	40	ACAB	
Cc1n[nH]c(C(=O)O)c1C(=O)O	33836203	CGTRFYVYHNAOAB-UHFFFAOYSA-N	170.124	0.115	0	40	ACAB	
CCOC(=O)/C=C(/N)C1CC1	34745420	SJAOFPHBAYOIAX-FNORWQNLSA-N	155.197	0.802	0	40	ACAB	
Cc1n[nH]c(C2CC2)n1	34979023	PUAFHIBIEAIFSB-UHFFFAOYSA-N	123.159	0.991	0	40	ACAB	
Cc1cc(Cl)nc(NN)n1	37737493	IIYWGEDBWWDWFH-UHFFFAOYSA-N	158.592	0.724	0	40	ACAB	
C[C@](N)(CO)c1cccc(O)c1	38124575	NDGQNHQZSMXHET-VIFPVBQESA-N	167.208	0.558	0	40	ACAB	in-vitro
CC[C@@H](C)[C@H](O)CN	41050385	DPHVQNBKFLZZJA-PHDIDXHHSA-N	117.192	0.352	0	40	ACAB	in-vitro
NCCCCN1CCC[C@@H]1CO	42432743	KVKGILOIRYSBOH-SECBINFHSA-N	172.272	0.182	0	40	ACAB	in-vitro
CC(C)(C)OC(=O)N1C[C@H]1C(=O)O	44563807	IMJKDYRGASHUBX-GXRJOMEUSA-N	187.195	0.690	0	40	ACAB	in-vitro
Nc1nc(=O)[nH]c2c1CCCC2	48564106	HHLFUIZKSPWSPE-UHFFFAOYSA-N	165.196	0.231	0	40	ACAB	
CCCNCCc1ncn[nH]1	70646126	FQPUUVGCBUYVIG-UHFFFAOYSA-N	154.217	0.347	0	40	ACAB	
NC[C@@H](O)Cc1ccc(F)cc1F	71499962	SVFBKCGGWJHCNR-QMMMGPOBSA-N	187.189	0.827	0	40	ACAB	in-vitro
CCC[C@@H](N)[C@@]1(O)CCSC1	74308460	AYNXSNMVJIJZBT-HTQZYQBOSA-N	175.297	0.982	0	40	ACAB	
O=C1CC(=O)N(c2ccccc2)C1	74942230	YCWRLBFFWYMHAQ-UHFFFAOYSA-N	175.187	0.992	0	40	ACAB	in-vitro
Cc1nnc(CCNC(=O)C2CC2)o1	75358887	BJKWNFFQVRISGG-UHFFFAOYSA-N	195.222	0.447	0	40	ACAB	
COC[C@@H]1CCCN(CCN)C1	79391986	OIPHPKRFFSSADF-SECBINFHSA-N	172.272	0.304	0	40	ACAB	
CC[C@H]1CNC[C@H]1N(C)C	83232705	ACGSCFHVYKRTEB-JGVFFNPUSA-N	142.246	0.546	0	40	ACAB	
CNC(=O)[C@H]1CCCN[C@@H]1C	87121968	SCOXYVRGTCZFBY-RQJHMYQMSA-N	156.229	0.121	0	40	ACAB	
Nc1nnc(-c2cccs2)n1N	87587982	KCPBBKLAOXNFSU-UHFFFAOYSA-N	181.224	0.303	0	40	ACAB	
O=C(C1CC1)N1Cc2cncnc2C1	96098258	NBZPVGFBZWFJIE-UHFFFAOYSA-N	189.218	0.729	0	40	ACAB	
C[C@@]1(O)C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]2[C@@H]1O	100716744	IFPNLJNFJQPXDA-LSGFFFPISA-N	180.247	0.940	0	40	ACAB	
CO[C@@H]1CN[C@H](C)C1	104604932	NEISDEAQLMENHN-RITPCOANSA-N	115.176	0.383	0	40	ACAB	
O[C@@H]1[C@H]2[C@@H]3C[C@@H]1[C@H]1C[C@H]3[C@@H](O)[C@@H]21	104952528	SPKXYVYIEGWWOZ-JEWKEJBZSA-N	166.220	0.240	0	40	ACAB	
O=C(O)[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2	105281517	VWUFGLKXNWAAIU-BNHYGAARSA-N	156.181	0.478	0	40	ACAB	
C1CNC[C@@]2(C1)CCN2[C@H]1CCOC1	107736613	TYPUUIFKFVUDQK-WDEREUQCSA-N	196.294	0.603	0	40	ACAB	
Fc1cnc(-n2cccn2)nc1	128615646	OPQXXNRSHPJRAD-UHFFFAOYSA-N	164.143	0.801	0	40	ACAB	
COC(=O)[C@@H](C)C1CNC1	130064051	LNHDJZSMKHBBKS-YFKPBYRVSA-N	143.186	0.015	0	40	ACAB	
COC(=O)[C@H]1CNC[C@@H]1C1CC1	143994701	HCMJOTMAYTXGHE-SFYZADRCSA-N	169.224	0.405	0	40	ACAB	
Nc1nc2c(s1)C[C@@H](C(=O)O)C2	217900543	HHFSQBHNNCVYHE-VKHMYHEASA-N	184.220	0.525	0	40	ACAB	
CC1(C)C[C@](C)(N)C[C@H]1N	225753142	TWEUKQNOQDWCMM-HTRCEHHLSA-N	142.246	0.851	0	40	ACAB	
O=Cc1nccc(OCC(F)F)n1	256052544	NTKJJOKZQCOLRD-UHFFFAOYSA-N	188.133	0.933	0	40	ACAB	
O=C(NC1CC1)[C@H]1CC2(CC2)CN1	256054435	WGLOTLROYXMUMR-MRVPVSSYSA-N	180.251	0.407	0	40	ACAB	
COC(=O)Cn1ccsc1=N	307704080	WJKREBQHDSHCGA-UHFFFAOYSA-N	172.209	0.202	0	40	ACAB	
NCCn1ccc(-c2cnccn2)n1	409443382	LZQWJSGQRYMPRL-UHFFFAOYSA-N	189.222	0.299	0	40	ACAB	
CCC[n+]1cc(O)on1	1687616	XAZYOVBOFGJZAL-UHFFFAOYSA-O	129.139	0.078	0	40	ACAB	
CC[C@H](C)C[C@H](N)O	1716674	UKDUMSWGZZRCNQ-NTSWFWBYSA-N	117.192	0.700	0	40	ACAB	
NCc1nc(C(=O)O)cs1	1727106	DOIRUXCDSGNCMX-UHFFFAOYSA-N	158.182	0.300	0	40	ACAB	in-vitro
CC(C)[C@H]1SCC(=O)NC1=O	2035544	XKWZLNFFKKHOKD-ZCFIWIBFSA-N	173.237	0.401	0	40	ACAB	
O=C(NC1CC1)C(=O)N1CCCCC1	6295593	GSDVDWUTUUMHPZ-UHFFFAOYSA-N	196.250	0.278	0	40	ACAB	
Oc1cnsn1	6452783	MUHCEAIVGKVBHE-UHFFFAOYSA-N	102.118	0.244	0	40	ACAB	
O=C(O)CCn1cc(C(=O)O)cn1	12396544	VHOXGMPTXFOFPC-UHFFFAOYSA-N	184.151	0.056	0	40	ACAB	
C[C@H]1CC2(CC[C@H]1O)OCCO2	17187512	LCTPUJDUSKCUMZ-JGVFFNPUSA-N	172.224	0.910	0	40	ACAB	
C1CN2CCN(C1)CC2	22590384	DYQFUHFIBUCCMI-UHFFFAOYSA-N	126.203	0.008	0	40	ACAB	in-vitro
CSc1nncc(C(C)=O)n1	26441220	QFJZXJMDGPMYLI-UHFFFAOYSA-N	169.209	0.796	0	40	ACAB	
CO[C@@H]1[C@@H](C(=O)O)N[C@H]2CCC[C@@H]21	26899313	JDFKNYRBBHGRDI-XAMCCFCMSA-N	185.223	0.227	0	40	ACAB	
Cc1c(O)cn2nc[nH]c(=O)c12	31777213	PCWSBYIKVFVFGS-UHFFFAOYSA-N	165.152	0.037	0	40	ACAB	
COC(=O)C1=C[C@H](C)CNC1	34265217	ALKVEFYGFZOLIB-LURJTMIESA-N	155.197	0.325	0	40	ACAB	
CNC[C@H]1C[C@H]1c1cnn(C)c1	54588974	SXSPLKOBKLARME-VXNVDRBHSA-N	165.240	0.743	0	40	ACAB	
CCC[C@@H](N)C(C)(C)O	59911997	DOKRDRHNQKDYMU-ZCFIWIBFSA-N	131.219	0.885	0	40	ACAB	
O=C1CC2(CCC2)CC(=O)N1	62950932	IJCMKTBWSPSWHM-UHFFFAOYSA-N	153.181	0.593	0	40	ACAB	in-vitro
C[C@H]1CC[C@@H](NN)C1	70989808	IKMMUVYSVDIQEB-NTSWFWBYSA-N	114.192	0.638	0	40	ACAB	
Cc1nnc(N)c2cccnc12	72207338	FMCDVFBPQXGFSR-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	
CNC(=O)C[C@@H](C)[C@@H](N)C(C)C	72208172	CJJHNJKBRHOINR-APPZFPTMSA-N	172.272	0.742	0	40	ACAB	
NC[C@H](O)CC1CCCC1	76576240	MMIQOTAHDNEFNX-MRVPVSSYSA-N	143.230	0.886	0	40	ACAB	
Cn1cc([C@H]2CNCCCO2)cn1	82886531	XKOSVJKGGHNPHD-SECBINFHSA-N	181.239	0.471	0	40	ACAB	
CC1(C)CCNC[C@H]1C(=O)O	84237707	CUBYRZGUSVVPJA-LURJTMIESA-N	157.213	0.707	0	40	ACAB	
COC(C)(C)CCS(N)(=O)=O	98095585	QQXFVLDAHQISKN-UHFFFAOYSA-N	181.257	0.090	0	40	ACAB	in-vitro
CC1(C)C(=O)[C@]2(C(N)=O)CC[C@@H]1C2	100868030	ARHOEOKKPODXSC-LDWIPMOCSA-N	181.235	0.867	0	40	ACAB	
O=c1cccnn1CC1CC1	209534718	CLWCILNBLYAIIJ-UHFFFAOYSA-N	150.181	0.653	0	40	ACAB	
COC(=O)[C@@H]1CC[C@H](N(C)C)C1	217902908	YCNKVCWMUYJQDG-SFYZADRCSA-N	171.240	0.890	0	40	ACAB	
Nc1ccc([C@@H]2CNC(=O)C2)c(F)n1	238594164	IMEJMDWDYVKRAB-YFKPBYRVSA-N	195.197	0.406	0	40	ACAB	
O[C@H]1CC[C@@H]1N1CCCC1	238695380	GWBCJVLIKFAJHE-YUMQZZPRSA-N	141.214	0.606	0	40	ACAB	
CC[C@H](C)[C@H]1NC(=O)[C@H](C(C)=O)C1=O	255983343	KLBSRSYHIIAQTG-UIISKDMLSA-N	197.234	0.305	0	40	ACAB	in-vitro
Nc1nc(=O)[nH]cc1-c1ccco1	334034	VIKMJHVQLHZSKD-UHFFFAOYSA-N	177.163	0.612	0	40	ACAB	
O=c1c2ccccc2nc2n1OCC2	1566744	ZHIKRYZUZNUZFQ-UHFFFAOYSA-N	188.186	0.381	0	40	ACAB	
CC(=O)CC(=O)NCc1cccnc1	1655668	GQLKEJMFAVXDKR-UHFFFAOYSA-N	192.218	0.677	0	40	ACAB	
CC[C@@H](C)NC(=O)/C=C/C(=O)O	1685970	VAAVFCMZCPYORB-BMMSZFGTSA-N	171.196	0.542	0	40	ACAB	
Nc1cc(F)ncn1	3098198	PPUIVMHRKBEYCR-UHFFFAOYSA-N	113.095	0.198	0	40	ACAB	in-vitro
Cn1ccc(=O)cc1	5425095	OYPBUQASUUMJKG-UHFFFAOYSA-N	109.128	0.385	0	40	ACAB	in-vitro
O=C(O)c1cc2c(cc1O)OCO2	14775670	ZTARHDAAHPNGMF-UHFFFAOYSA-N	182.131	0.819	0	40	ACAB	
CNCC(=O)Nc1ccccc1	19277532	GPKJKIOOIVUFMI-UHFFFAOYSA-N	164.208	0.845	0	40	ACAB	in-vitro
C[C@@H]1CCCN(C(=O)[C@H]2CCCN2)C1	19410924	FLYQHRPNOYJELE-NXEZZACHSA-N	196.294	0.997	0	40	ACAB	
CN(N)c1ccncc1	19735433	XWEFKJNJSVXMOD-UHFFFAOYSA-N	123.159	0.392	0	40	ACAB	
O=C(O)Cc1ccno1	20417415	XQFWVJKTSSNQMC-UHFFFAOYSA-N	127.099	0.302	0	40	ACAB	
CCCn1cncn1	21985100	CUOVNMDNRAZFDH-UHFFFAOYSA-N	111.148	0.688	0	40	ACAB	
c1cnnc(C2CNC2)c1	23894235	YOMAPICHBJCGTP-UHFFFAOYSA-N	135.170	0.163	0	40	ACAB	
CCN(CC)C[C@H]1COCCN1	34223177	HGWUGHJZLKPTHL-VIFPVBQESA-N	172.272	0.317	0	40	ACAB	
CN(C)c1nc(CCN)cs1	34433918	QKGBVDNCHIWTSM-UHFFFAOYSA-N	171.269	0.710	0	40	ACAB	in-vitro
CCCNC(=O)N1CCC[C@@H](O)C1	35115101	JYFBXCCKQGINHZ-MRVPVSSYSA-N	186.255	0.563	0	40	ACAB	
N[C@@H]1CCCCCNC1=O	38809930	LOSWDTIJHBEXRQ-ZCFIWIBFSA-N	142.202	0.004	0	40	ACAB	
COC(=O)c1cn(C)nc1Cl	38973382	OFJONVVSTNCLRM-UHFFFAOYSA-N	174.587	0.860	0	40	ACAB	
CCOC(=O)n1ccnn1	39087343	YHUXQPLGGYIXNA-UHFFFAOYSA-N	141.130	0.283	0	40	ACAB	
CN(C)CC1CCN(CCN)CC1	42388527	AQZHLRZMGQORCZ-UHFFFAOYSA-N	185.315	0.219	0	40	ACAB	
NC1(C(F)(F)F)CC(C(=O)O)C1	47845108	PTMDUYZZCSFYHA-UHFFFAOYSA-N	183.129	0.741	0	40	ACAB	
Cc1cc(OC2CCNCC2)ncn1	51865693	CQGDCQIOMQGWFX-UHFFFAOYSA-N	193.250	0.916	0	40	ACAB	
CN(C)c1ccc(CCO)cn1	72221163	YKWKTLYFDXZNDZ-UHFFFAOYSA-N	166.224	0.682	0	40	ACAB	
OC[C@@H]1CNc2ccc(F)cc2O1	75883489	UFBKTJVGDFMEBM-ZETCQYMHSA-N	183.182	0.991	0	40	ACAB	
O=C(O)[C@H]1CCc2nccn21	82407873	NNZXVRKUFXOFMY-RXMQYKEDSA-N	152.153	0.455	0	40	ACAB	
CC(C)[C@@H]1NC(=O)C(C)(C)NC1=O	82960366	IZSMCTYTSRPGFR-LURJTMIESA-N	184.239	0.036	0	40	ACAB	
O=C(O)[C@H]1CNCC(F)(F)C1	84249119	WYXRBEZTQNOEHT-SCSAIBSYSA-N	165.139	0.316	0	40	ACAB	in-vitro
OCCc1nnc2n1CCCC2	84284942	YOCZIQYIDLPSNP-UHFFFAOYSA-N	167.212	0.149	0	40	ACAB	
CCCN1CC2(CCNCC2)CC1=O	84415648	RAMZYOZQBYXQSY-UHFFFAOYSA-N	196.294	0.999	0	40	ACAB	
CC[C@@H]1CNC[C@H](C)[S@@]1=O	85304559	HRXGNKLLVIMNOT-NYNCVSEMSA-N	161.270	0.505	0	40	ACAB	in-vitro
CCOC(=O)C[C@H]1CCOC1	85397169	JOOJRDULDNTXSL-SSDOTTSWSA-N	158.197	0.976	0	40	ACAB	
Cc1cc(-c2nccn2C)c(=O)[nH]n1	100592049	CJWSXSNSOVIPEO-UHFFFAOYSA-N	190.206	0.479	0	40	ACAB	
C[C@]12CCC(=O)[C@@H]1O2	105334519	NDTORNYEOXLIFZ-WDSKDSINSA-N	112.128	0.507	0	40	ACAB	
OCc1ncn2c1CCCC2	150270990	YMGZHHZGSKSRMZ-UHFFFAOYSA-N	152.197	0.712	0	40	ACAB	
Cc1cnc(F)cn1	202931824	FOCFMCMBEIUYHX-UHFFFAOYSA-N	112.107	0.924	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H]2CC(=O)N[C@H]1C2	217612531	VDEKTEHQRCGTJV-RNJXMRFFSA-N	197.234	0.464	0	40	ACAB	
CN1CCC(N[C@H]2CCC[C@@H]2N)CC1	218881564	OOBJDOJCBUPTQG-QWRGUYRKSA-N	197.326	0.550	0	40	ACAB	
CC(C)N1CC[C@@H](N)[C@@H](F)C1	238181020	WHUGASPCEPXQQM-JGVFFNPUSA-N	160.236	0.766	0	40	ACAB	
Cc1cnc(NN)c(C)c1	238532887	BMGCCPRNIREPAU-UHFFFAOYSA-N	137.186	0.984	0	40	ACAB	
CCOC(=O)[C@@H](F)C(=O)C1CC1	256054950	YLYBYOKIGZFTRQ-LURJTMIESA-N	174.171	0.867	0	40	ACAB	
c1cnc(OC[C@@H]2CCO2)cn1	1889074431	CKDMYFQFFYNNJI-ZETCQYMHSA-N	166.180	0.644	0	40	ACAB	
CC[n+]1ccncc1	1595132	AAPAEJHNLLHUMB-UHFFFAOYSA-N	109.152	0.389	0	40	ACAB	
CC(C)NCC(O)CNC(C)C	1709078	KUKNLWUAKYIWDI-UHFFFAOYSA-N	174.288	0.343	0	40	ACAB	in-vitro
COC(=O)c1c(CO)c(C)n(C)c1C	2506135	FFUVBWOENFZJKC-UHFFFAOYSA-N	197.234	0.921	0	40	ACAB	
O=C(N1CCCC1)N1CCNCC1	2518324	YKELOMQESZMHBK-UHFFFAOYSA-N	183.255	0.107	0	40	ACAB	in-vitro
Cc1cc(N)nn1[C@H](C)C(=O)O	2537417	SENKNPGXPNQRAN-RXMQYKEDSA-N	169.184	0.419	0	40	ACAB	in-vitro
COc1cccc([C@](C)(N)C(=O)O)c1	3677032	HFOMZMYXPRFWHU-JTQLQIEISA-N	195.218	0.954	0	40	ACAB	
O=C1N[C@H]2CCC[C@H]12	4262581	AXDBIGNYXNSBHV-WHFBIAKZSA-N	111.144	0.285	0	40	ACAB	in-vitro
Cc1ccc(C(=O)NCCN)cc1	6029635	IISCWLATEHABQS-UHFFFAOYSA-N	178.235	0.684	0	40	ACAB	in-vitro
O=c1n[n+](-c2ccc(Cl)cc2)[nH]o1	6536245	RIMVLMUGLKXWGR-UHFFFAOYSA-O	198.589	0.293	0	40	ACAB	
Nc1nnnn1-c1cccc(Cl)c1	8642345	FKGBDTAREVJBGX-UHFFFAOYSA-N	195.613	0.898	0	40	ACAB	
CC(=O)N[C@H](C(=O)N1CCC1)C(C)C	13016856	AHHPZOASXVLJOQ-VIFPVBQESA-N	198.266	0.379	0	40	ACAB	
Cc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1	17298998	IJMNCEKDBNAZCF-UHFFFAOYSA-N	182.208	0.617	0	40	ACAB	
O=C(O)[C@]12CCC[C@H](CN1)C2	20284287	JMZDITNNFGJZLT-POYBYMJQSA-N	155.197	0.603	0	40	ACAB	
C[C@@H]1C[C@@H](N)CCN1	26460143	ROCOIOKGIYJZNN-RITPCOANSA-N	114.192	0.086	0	40	ACAB	
CCC[C@@H](NO)C(=O)O	26507267	OZAANHMXYLCEGN-SCSAIBSYSA-N	133.147	0.219	0	40	ACAB	
COC(=O)[C@H](O)c1ccccn1	34809065	VUQNMRDHIYVZSK-SSDOTTSWSA-N	167.164	0.288	0	40	ACAB	
NCc1nc2ccc(C(=O)O)cc2[nH]1	34924677	ZKWGHVWFOZUXHS-UHFFFAOYSA-N	191.190	0.720	0	40	ACAB	
CCOc1nn(CC)cc1C(=O)O	35587854	VJIMLYCXLYWHPN-UHFFFAOYSA-N	184.195	1.000	0	40	ACAB	
NOCCCCCC(=O)O	39325651	JCAJRGMRJKDWLS-UHFFFAOYSA-N	147.174	0.522	0	40	ACAB	
c1noc([C@H]2CCCCN2)n1	40454067	MESIIFYBDRDBEH-ZCFIWIBFSA-N	153.185	0.884	0	40	ACAB	
Nc1ccn(-c2nccs2)n1	40516826	QFIXGAORNPCSQO-UHFFFAOYSA-N	166.209	0.911	0	40	ACAB	in-vitro
CC(=O)OCC[C@@H]1CCCNC1	42768255	YNMVOCKBZOJJRP-VIFPVBQESA-N	171.240	0.939	0	40	ACAB	in-vitro
COCc1ncc(C(=O)O)c(C)n1	43557979	NZAXKAKHMNSCLQ-UHFFFAOYSA-N	182.179	0.630	0	40	ACAB	
C[C@@H](C(=O)O)c1cncnc1	52886674	SPIUQKSCPNMXLB-RXMQYKEDSA-N	152.153	0.665	0	40	ACAB	in-vitro
COc1ccc2c(c1)C[C@@H](N)C(=O)N2	57937241	CPAXBQBEULJQDY-MRVPVSSYSA-N	192.218	0.517	0	40	ACAB	
CC1=CC(C)=NC(=O)[C@H]1C(=O)O	63784087	ZNIVLRXDMCAZCV-LURJTMIESA-N	167.164	0.635	0	40	ACAB	
C[C@@H]1CNCCN1C1CCOCC1	68955879	MZZOCMUNKIDOHC-SECBINFHSA-N	184.283	0.459	0	40	ACAB	
CC(=O)Nc1cnn(C)c1	70226462	ZCWIYNAPEGGIPX-UHFFFAOYSA-N	139.158	0.379	0	40	ACAB	
CN(C)C[C@@H]1CCN(C)C1	72194210	JUAZDBSPGMXQEN-QMMMGPOBSA-N	142.246	0.500	0	40	ACAB	
CC(C)(C)C(=O)N[C@H]1CNC(=O)C1	75158245	PZZAJENZDFXJMU-ZCFIWIBFSA-N	184.239	0.037	0	40	ACAB	
CN(CC1CCOCC1)C(=N)N	82545705	RWIDLQQDBOETQR-UHFFFAOYSA-N	171.244	0.238	0	40	ACAB	
Cc1ccnc(N(C)[C@H](C)CN)n1	82635098	AJZFBMFHOPGAES-MRVPVSSYSA-N	180.255	0.568	0	40	ACAB	
O=C1CC[C@@]2(CCCNC2)N1	95080073	DTYVGTMMVDMEFH-MRVPVSSYSA-N	154.213	0.019	0	40	ACAB	
C[C@H]1C[C@](N)(C(=O)O)C1	100050634	KYEVJUNRHIMXRP-SJEUGXSHSA-N	129.159	0.198	0	40	ACAB	
CCCc1nc2[nH]c(C)cc(=O)n2n1	101992424	SALMGUSRPRTGEC-UHFFFAOYSA-N	192.222	0.679	0	40	ACAB	
O[C@H]1C[C@@H]2[C@@H]3C[C@@H]4[C@@H]([C@@H]13)[C@@H]42	104043242	IKWYOOBSVGMXEE-BYMOGYCESA-N	136.194	0.879	0	40	ACAB	
CCc1cnc(CC(=O)O)[nH]1	107219528	NRULYIPUZSACLN-UHFFFAOYSA-N	154.169	0.599	0	40	ACAB	
O=C(O)[C@@H](F)C1CCNCC1	107257670	QAIAGJYPQQYENU-LURJTMIESA-N	161.176	0.409	0	40	ACAB	
O[C@H]1C[C@@H]2CC[C@@H]1NC2	110275939	WTHAVLKCRJPDGR-ACZMJKKPSA-N	127.187	0.119	0	40	ACAB	
NC(=O)[C@H]1CCCN[C@H]1C(F)(F)F	215319298	HTXWAGXPKJLORS-CRCLSJGQSA-N	196.172	0.402	0	40	ACAB	
COC(=O)[C@]12CC[C@@H](CC(=O)N1)C2	225802495	YREWDFATJGPKHR-IMTBSYHQSA-N	183.207	0.218	0	40	ACAB	
Cc1cc([C@H](O)CCO)n(C)n1	242463377	CZMIMEVUQWDNAH-MRVPVSSYSA-N	170.212	0.144	0	40	ACAB	
CC[C@@H](O)C(=O)Nc1ccncc1	306276365	DVVYEIKENQNJCB-MRVPVSSYSA-N	180.207	0.791	0	40	ACAB	in-vitro
Cc1oncc1CN1CCOCC1	306307105	JRTYTVDVKIMTOM-UHFFFAOYSA-N	182.223	0.815	0	40	ACAB	
O=C1CC(C(=O)N2CC[C@@H](CF)C2)C1	881671804	MRFNSUMVIMBWLH-ZETCQYMHSA-N	199.225	0.784	0	40	ACAB	
Nc1ncc2c(n1)CSCC2=O	106617	DZICRCXDUGFNSG-UHFFFAOYSA-N	181.220	0.488	0	40	ACAB	
Cc1nn(C(N)=S)c(C)c1C	1390403	JPDCRXNBPJZAOP-UHFFFAOYSA-N	169.253	0.900	0	40	ACAB	
O[C@H](Nc1ncccn1)C(F)(F)F	2031713	ZLZIEKXOWNWDAM-BYPYZUCNSA-N	193.128	0.769	0	40	ACAB	
Cc1csc(N)[n+]1C	3168181	FXGYKMQCOANANN-UHFFFAOYSA-O	129.208	0.463	0	40	ACAB	
NCCCn1cnc2c(N)nccc21	3852437	NRSKJKCVGSWXMC-UHFFFAOYSA-N	191.238	0.362	0	40	ACAB	
CCOC(=O)[C@@H]1C[C@@H](C)CN1	4203178	DIBKCNKVDZNMDH-RQJHMYQMSA-N	157.213	0.548	0	40	ACAB	in-vitro
CN(C)CCN1CCCC1=O	5248066	XAANDCRXSFMGQL-UHFFFAOYSA-N	156.229	0.170	0	40	ACAB	
CC(=O)NC[C@@H](O)c1ccccc1	5431374	KJCJYQYRPOJUKJ-SNVBAGLBSA-N	179.219	0.856	0	40	ACAB	
CCCCNC(=O)[C@H](C)O	5552318	YYPXVBKQCDCNCD-LURJTMIESA-N	145.202	0.284	0	40	ACAB	
CCN(CC)S(=O)(=O)N(C)C	5591601	AOVKVSHBCDPPQS-UHFFFAOYSA-N	180.273	0.135	0	40	ACAB	
CN1CCC[C@@H]1CN1CCC[C@@H]1CO	19418815	VAUQXPBOGCJNHH-GHMZBOCLSA-N	198.310	0.537	0	40	ACAB	
Cc1cnc(NC(=O)[C@H](C)N)s1	19429055	HVWBNADEXBDLPH-YFKPBYRVSA-N	185.252	0.737	0	40	ACAB	
COC(=O)COc1cccc(CN)c1	19722807	HUXMCFLTUUEWMA-UHFFFAOYSA-N	195.218	0.697	0	40	ACAB	in-vitro
Cc1cc(C)n2nc(CN)nc2n1	21523049	XOOLMSBUCJWLNH-UHFFFAOYSA-N	177.211	0.200	0	40	ACAB	
OC[C@@H]1C[C@H]2CC[C@@H]1O2	34108055	VCNMKDHFISMVQL-XVMARJQXSA-N	128.171	0.546	0	40	ACAB	
Cc1cnc2c(c1)c(N)nn2C	35655687	HOHBJCJIJUCUOM-UHFFFAOYSA-N	162.196	0.859	0	40	ACAB	
CNC1CCN(c2cnccn2)CC1	37469390	ZORBHPKWEBTNPG-UHFFFAOYSA-N	192.266	0.665	0	40	ACAB	in-vitro
NNc1ccc2nccnc2c1	37898355	UUILQGKAGPTADK-UHFFFAOYSA-N	160.180	0.915	0	40	ACAB	
Nc1cccc(F)c1S(N)(=O)=O	38343246	XZFGOCSYBRXBPU-UHFFFAOYSA-N	190.199	0.055	0	40	ACAB	in-vitro
O[C@H]1CCCn2ccnc21	38665156	YDQITEGWUNGNCY-LURJTMIESA-N	138.170	0.710	0	40	ACAB	in-vitro
COc1cccc(CC(CO)CO)c1	38866416	YSLVMLTVQUWEJV-UHFFFAOYSA-N	196.246	0.839	0	40	ACAB	in-vitro
C[C@]12CC[C@@]3(C)OCC(CO)(CO1)N23	49538686	WOKUYHJTKOEMBG-RKDXNWHRSA-N	199.250	0.306	0	40	ACAB	in-vitro
CC1=CC(=O)N=[S@@](=O)(O)O1	49588310	PHFOXBFGARFIGK-UHFFFAOYSA-N	163.154	0.303	0	40	ACAB	
COCCN1CCC[C@H]1CO	50114085	CTJVNFHTNRUVII-QMMMGPOBSA-N	159.229	0.090	0	40	ACAB	
NCc1n[nH]c(-c2cccs2)n1	50266233	QAFNFKTZJDFIQV-UHFFFAOYSA-N	180.236	0.992	0	40	ACAB	in-vitro
Cc1cc(N)c(C)c(N)n1	71256353	OJHUGMJOXNCFNY-UHFFFAOYSA-N	137.186	0.863	0	40	ACAB	
Cc1nc(CO)nc2c1cnn2C	72265799	IVJDDOOWWWCCRY-UHFFFAOYSA-N	178.195	0.164	0	40	ACAB	
NC(=O)c1cccc([C@H]2CCCN2)n1	72344167	SYBUELHBTSSHQK-SSDOTTSWSA-N	191.234	0.605	0	40	ACAB	
CN(C)C(=O)C[C@H]1CCCC1=O	76818294	SFGBXLSASCFKEG-SSDOTTSWSA-N	169.224	0.834	0	40	ACAB	
CN[C@H]1C[C@@H]2CCCN(C2)C1	83255387	AZOKZQRXTHUBNL-IUCAKERBSA-N	154.257	0.690	0	40	ACAB	
O=C1N=Cc2ccc(O)cc21	85345495	MWXJIXYPWQTGDT-UHFFFAOYSA-N	147.133	0.965	0	40	ACAB	
C[C@@H](CO)CNc1ccnc(N)n1	87832013	XMHSJXKFQDPEKZ-ZCFIWIBFSA-N	182.227	0.099	0	40	ACAB	
CO/C=C(\F)C(=O)OC	90515174	GEYVOMKNBOZKKB-ARJAWSKDSA-N	134.106	0.617	0	40	ACAB	
CC(C)OCc1cc(=O)[nH]c(CO)n1	95093988	SUYXWBYYQROWCV-UHFFFAOYSA-N	198.222	0.187	0	40	ACAB	
CN1CCCNc2nccnc21	96509949	LOOCUZVWGPYBMI-UHFFFAOYSA-N	164.212	0.728	0	40	ACAB	
OCC1([C@@H](O)C2CCC2)CC1	96527225	YXOKWHYBCKBKDV-QMMMGPOBSA-N	156.225	0.920	0	40	ACAB	
O=C1O[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@@H]3C(=O)O	100002621	HAQPSNHNVBEWRO-GKHCUFPYSA-N	182.175	0.269	0	40	ACAB	
CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21	100199560	MZVAVYNBLGDYCB-ANZWQOBJSA-N	168.192	0.725	0	40	ACAB	
Nc1ncn(C2CC2)c1C(=O)O	107330171	OECSCUONFJUZQM-UHFFFAOYSA-N	167.168	0.498	0	40	ACAB	
NC(=O)c1cnn(C(F)F)c1	114101663	WBUQBXQCKREZGO-UHFFFAOYSA-N	161.111	0.377	0	40	ACAB	
COCCCN1CCN[C@H]2CCC[C@H]21	218840037	FLGLOTBNDQGMIQ-WDEREUQCSA-N	198.310	0.849	0	40	ACAB	
COC(=O)[C@@H]1C[C@@H](C(=O)O)C1(C)C	225781317	LBTPMFNHPCCPOW-WDSKDSINSA-N	186.207	0.906	0	40	ACAB	
CC1(C)[C@H]2CC[C@]1(C(=O)O)NC(=O)C2	225803212	VQGDZQSGIKWQMP-QUBYGPBYSA-N	197.234	0.766	0	40	ACAB	
Cn1c(-c2ccccn2)n[nH]c1=O	306405179	WFDSARQEYVLOAS-UHFFFAOYSA-N	176.179	0.170	0	40	ACAB	
CCCCn1ccc(=O)[nH]c1=O	1685634	MUEKJTHBUFFNQY-UHFFFAOYSA-N	168.196	0.337	0	40	ACAB	
C[C@H](O)[C@H](C(=O)O)N1CCCCC1	1690367	KMPRGPQPBOQTKH-JGVFFNPUSA-N	187.239	0.306	0	40	ACAB	
C[C@@]1(O)CCC[C@H]1O	1758765	CVZBNRSGTBIHPO-PHDIDXHHSA-N	116.160	0.282	0	40	ACAB	
COc1ccccc1C(=O)C(O)O	2548088	QNLYKMNDYXXHCT-UHFFFAOYSA-N	182.175	0.189	0	40	ACAB	
CNc1c(N)[nH]c(=S)[nH]c1=O	3091429	RAKDEOFFNAJFBR-UHFFFAOYSA-N	172.213	0.056	0	40	ACAB	
c1nc2nnnn2c2c1CCCC2	3188765	YHOIRNJIKZDBML-UHFFFAOYSA-N	175.195	0.398	0	40	ACAB	
CCO[P@](=O)(O)C(=O)O	3653723	BKWIXPAEQDWSDE-UHFFFAOYSA-N	154.058	0.886	0	40	ACAB	
C[C@@H](O)/C=C\[C@@H](C)O	4743007	AQSWYJHDAKIVIM-BIVJQQCZSA-N	116.160	0.304	0	40	ACAB	
C[n+]1cn(-c2ccccc2)c(S)n1	4824038	CGDXPNXNQKZJOX-UHFFFAOYSA-O	192.267	0.986	0	40	ACAB	
C[C@H]1CN(N=O)[C@@H](C)CN1N=O	4900598	ZDRKXNMKZRFCCW-WDSKDSINSA-N	172.188	0.744	0	40	ACAB	
CNC(=S)Nc1cc(C)on1	5553058	RHWQFYWENDRGCK-UHFFFAOYSA-N	171.225	0.899	0	40	ACAB	
CCC[C@@H](C(=O)O)n1cnnn1	6677765	NRJPIUHZDFFIPQ-YFKPBYRVSA-N	170.172	0.099	0	40	ACAB	
CN1CCN(c2ncccn2)CC1	13470085	MYWNBGPUPDPECZ-UHFFFAOYSA-N	178.239	0.228	0	40	ACAB	
O=c1cc(O)c2c(O)cc(O)cc2o1	14775973	HPNWGYCBCHLEMW-UHFFFAOYSA-N	194.142	0.910	0	40	ACAB	in-vitro
C[C@@H]1OCCN[C@@H]1C	32302233	LTJFPCBECZHXNS-RITPCOANSA-N	115.176	0.383	0	40	ACAB	in-vitro
Cc1[nH]c(C=O)cc1C(=O)O	37624312	IJVWRAVKIZYREQ-UHFFFAOYSA-N	153.137	0.834	0	40	ACAB	in-vitro
CO[C@H](C)[C@H](C)N	41053946	ZAZPNEAXPOUSEQ-CRCLSJGQSA-N	103.165	0.369	0	40	ACAB	in-vitro
NS(=O)(=O)C1Cc2ccccc2C1	50349781	ZQTVIEOYTJVEDU-UHFFFAOYSA-N	197.259	0.442	0	40	ACAB	
CCC(CC)(CN)S(C)(=O)=O	52788910	MRVFJNVEYZQCKW-UHFFFAOYSA-N	179.285	0.549	0	40	ACAB	in-vitro
CCn1c(O)nc2csnc2c1=O	70451402	UEZWMLMKYXFLAM-UHFFFAOYSA-N	197.219	0.579	0	40	ACAB	
C[C@@H]1CSC2=C(CNCC2)[C@@H]1O	71256262	BSCBDNQTXGVUDT-HZGVNTEJSA-N	185.292	0.978	0	40	ACAB	
O=C1C[C@H]2CCO[C@H]2O1	71790491	IADWRRHAUNBWTI-XINAWCOVSA-N	128.127	0.296	0	40	ACAB	in-vitro
N=C(NO)c1cccnc1F	75848106	ADNYHJNVCUXQJU-UHFFFAOYSA-N	155.132	0.525	0	40	ACAB	
COc1ncnc2noc(C(=O)O)c12	82386897	WAPMYFLBHOOHOU-UHFFFAOYSA-N	195.134	0.325	0	40	ACAB	
C[C@@]1(C(F)(F)F)CNC[C@@H]1CO	83294607	HLUKLYHUWNIYHM-PHDIDXHHSA-N	183.173	0.767	0	40	ACAB	
Oc1cnn(C2CCOCC2)c1	96510717	OZKMPCJLNKXVGB-UHFFFAOYSA-N	168.196	0.940	0	40	ACAB	
COC(=O)c1cc([C@H]2CCCN2)n[nH]1	96516152	ZMIUNCRGGSGNGX-ZCFIWIBFSA-N	195.222	0.621	0	40	ACAB	
NC1=CC=C[C@H]2NN=N[C@@H]12	100229742	FGKFYLPCAZICSN-RITPCOANSA-N	136.158	0.106	0	40	ACAB	
COC(=O)c1ncn(C2CC2)c1N	107341870	IGKNYCYXQUATOL-UHFFFAOYSA-N	181.195	0.587	0	40	ACAB	
CCOc1ccnc(C(=O)O)n1	108265183	ZKSIACJTUUEHQN-UHFFFAOYSA-N	168.152	0.574	0	40	ACAB	
OCc1c(F)ccc(F)c1CO	116524878	HBRPNLKMJKLLQB-UHFFFAOYSA-N	174.146	0.949	0	40	ACAB	
NNc1cc(O)ccn1	162527015	PTIMJNRNBLQZKE-UHFFFAOYSA-N	125.131	0.073	0	40	ACAB	
O[C@H]1CC[C@H]1N1CCCC1	238698581	GWBCJVLIKFAJHE-SFYZADRCSA-N	141.214	0.606	0	40	ACAB